For BMRB entry 25260: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.243 3.229 RESID 2 (I): HA 3.977 3.977 3.820 0.157 RESID 2 (I): CB 34.077 34.077 38.399 -4.322 RESID 2 (I): H 8.536 8.536 8.385 0.151 RESID 3 (V): N 125.510 125.510 119.934 5.576 RESID 3 (V): HA 3.685 3.685 3.952 -0.267 RESID 3 (V): CA 65.327 65.327 66.129 -0.802 RESID 3 (V): CB 32.064 32.064 31.495 0.568 RESID 3 (V): H 8.149 8.149 8.076 0.073 RESID 4 (E): N 125.884 125.884 119.069 6.815 RESID 4 (E): HA 4.275 4.275 3.990 0.285 RESID 4 (E): CA 57.314 57.314 59.744 -2.430 RESID 4 (E): CB 27.989 27.989 28.941 -0.952 RESID 4 (E): H 8.161 8.161 7.816 0.345 RESID 5 (Q): HA 4.100 4.100 4.061 0.039 RESID 5 (Q): CA 58.845 58.845 58.961 -0.116 RESID 5 (Q): CB 29.325 29.325 28.839 0.486 RESID 5 (Q): H 8.299 8.299 7.883 0.416 RESID 6 (C): HA 4.946 4.946 4.456 0.490 RESID 6 (C): H 8.337 8.337 7.771 0.566 RESID 7 (C): HA 4.869 4.869 4.296 0.573 RESID 7 (C): CA 57.236 57.236 61.699 -4.463 RESID 7 (C): CB 38.994 38.994 26.968 12.026 RESID 7 (C): H 8.297 8.297 8.524 -0.227 RESID 8 (T): N 122.151 122.151 112.406 9.745 RESID 8 (T): HA 4.087 4.087 4.274 -0.187 RESID 8 (T): CA 64.845 64.845 63.884 0.961 RESID 8 (T): CB 68.652 68.652 69.113 -0.461 RESID 8 (T): H 8.270 8.270 8.232 0.038 RESID 9 (S): HA 4.801 4.801 4.708 0.093 RESID 9 (S): CA 56.219 56.219 56.693 -0.474 RESID 9 (S): CB 64.263 64.263 64.916 -0.653 RESID 9 (S): H 7.471 7.471 7.617 -0.146 RESID 10 (I): N 119.738 119.738 122.326 -2.588 RESID 10 (I): HA 4.378 4.378 4.236 0.142 RESID 10 (I): CA 60.082 60.082 60.434 -0.352 RESID 10 (I): CB 39.241 39.241 37.985 1.256 RESID 10 (I): H 7.857 7.857 8.349 -0.492 RESID 11 (C): H 9.732 9.732 8.822 0.910 RESID 12 (S): N 119.584 119.584 121.067 -1.483 RESID 12 (S): HA 4.616 4.616 4.598 0.018 RESID 12 (S): CA 56.713 56.713 57.375 -0.662 RESID 12 (S): CB 65.844 65.844 64.459 1.385 RESID 12 (S): H 8.788 8.788 8.551 0.237 RESID 13 (L): N 123.958 123.958 117.548 6.410 RESID 13 (L): HA 3.871 3.871 4.049 -0.178 RESID 13 (L): CA 58.502 58.502 57.386 1.116 RESID 13 (L): CB 41.333 41.333 40.840 0.493 RESID 13 (L): H 8.647 8.647 8.432 0.215 RESID 14 (Y): N 117.677 117.677 117.372 0.305 RESID 14 (Y): HA 4.176 4.176 4.214 -0.038 RESID 14 (Y): CA 60.217 60.217 61.091 -0.874 RESID 14 (Y): CB 37.838 37.838 37.489 0.349 RESID 14 (Y): H 7.509 7.509 7.057 0.452 RESID 15 (Q): N 120.146 120.146 117.608 2.538 RESID 15 (Q): HA 4.005 4.005 4.200 -0.195 RESID 15 (Q): CA 58.674 58.674 57.815 0.859 RESID 15 (Q): CB 29.196 29.196 28.479 0.717 RESID 15 (Q): H 7.576 7.576 7.623 -0.047 RESID 16 (L): N 122.310 122.310 121.040 1.270 RESID 16 (L): HA 4.191 4.191 4.238 -0.047 RESID 16 (L): CA 58.313 58.313 57.998 0.315 RESID 16 (L): CB 42.194 42.194 41.470 0.724 RESID 16 (L): H 8.116 8.116 8.315 -0.199 RESID 17 (E): N 116.342 116.342 119.167 -2.825 RESID 17 (E): HA 4.210 4.210 4.048 0.162 RESID 17 (E): CA 57.744 57.744 59.255 -1.511 RESID 17 (E): CB 27.748 27.748 28.759 -1.011 RESID 17 (E): H 8.099 8.099 8.223 -0.124 RESID 18 (N): HA 4.501 4.501 4.550 -0.049 RESID 18 (N): CA 54.944 54.944 55.605 -0.661 RESID 18 (N): CB 38.593 38.593 38.364 0.229 RESID 18 (N): H 7.447 7.447 7.844 -0.397 RESID 19 (Y): N 118.955 118.955 117.889 1.066 RESID 19 (Y): HA 4.480 4.480 4.385 0.095 RESID 19 (Y): CA 59.210 59.210 59.070 0.140 RESID 19 (Y): CB 38.297 38.297 38.305 -0.008 RESID 19 (Y): H 7.934 7.934 8.113 -0.179 RESID 20 (C): N 118.333 118.333 115.152 3.181 RESID 20 (C): HA 4.903 4.903 4.975 -0.072 RESID 20 (C): CA 53.902 53.902 56.445 -2.543 RESID 20 (C): CB 36.186 36.186 30.980 5.206 RESID 20 (C): H 7.457 7.457 7.835 -0.378 N HA C CA CB H RESID 3 (V): 5.576 -0.267 ----- -0.802 0.568 0.073 RESID 4 (E): 6.815 0.285 ----- -2.430 -0.952 0.345 RESID 5 (Q): ----- 0.039 ----- -0.116 0.486 0.416 RESID 6 (C): ----- 0.490 ----- ----- ----- 0.566 RESID 7 (C): ----- 0.573 ----- -4.463 12.026 -0.227 RESID 8 (T): 9.745 -0.187 ----- 0.961 -0.461 0.038 RESID 9 (S): ----- 0.093 ----- -0.474 -0.653 -0.146 RESID 10 (I): -2.588 0.142 ----- -0.352 1.256 -0.492 RESID 11 (C): ----- ----- ----- ----- ----- 0.910 RESID 12 (S): -1.483 0.018 ----- -0.662 1.385 0.237 RESID 13 (L): 6.410 -0.178 ----- 1.116 0.493 0.215 RESID 14 (Y): 0.305 -0.038 ----- -0.874 0.349 0.452 RESID 15 (Q): 2.538 -0.195 ----- 0.859 0.717 -0.047 RESID 16 (L): 1.270 -0.047 ----- 0.315 0.724 -0.199 RESID 17 (E): -2.825 0.162 ----- -1.511 -1.011 -0.124 RESID 18 (N): ----- -0.049 ----- -0.661 0.229 -0.397 RESID 19 (Y): 1.066 0.095 ----- 0.140 -0.008 -0.179 RESID 20 (C): 3.181 -0.072 ----- -2.543 5.206 -0.378 DATA CS_STAT_INFO N RMS: 4.475 ppm Count: 13 Average Difference: -2.557 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 18 Average Difference: -0.057 +/- 0.226 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: 1.586 ppm Count: 16 Average Difference: 0.719 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 3.417 ppm Count: 17 Average Difference: -0.943 +/- 3.385 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 19 Average Difference: -0.064 +/- 0.365 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.687 2.785 RESID 2 (I): HA 3.977 3.977 3.851 0.126 RESID 2 (I): CB 34.077 34.077 38.378 -4.301 RESID 2 (I): H 8.536 8.536 8.383 0.153 RESID 3 (V): N 125.510 125.510 120.496 5.014 RESID 3 (V): HA 3.685 3.685 4.061 -0.376 RESID 3 (V): CA 65.327 65.327 65.866 -0.539 RESID 3 (V): CB 32.064 32.064 30.890 1.174 RESID 3 (V): H 8.149 8.149 8.062 0.088 RESID 4 (E): N 125.884 125.884 120.028 5.856 RESID 4 (E): HA 4.275 4.275 4.003 0.272 RESID 4 (E): CA 57.314 57.314 59.938 -2.623 RESID 4 (E): CB 27.989 27.989 29.412 -1.423 RESID 4 (E): H 8.161 8.161 8.744 -0.583 RESID 5 (Q): HA 4.100 4.100 4.113 -0.013 RESID 5 (Q): CA 58.845 58.845 58.613 0.232 RESID 5 (Q): CB 29.325 29.325 28.381 0.944 RESID 5 (Q): H 8.299 8.299 7.849 0.450 RESID 6 (C): HA 4.946 4.946 4.376 0.570 RESID 6 (C): H 8.337 8.337 7.810 0.527 RESID 7 (C): HA 4.869 4.869 4.265 0.604 RESID 7 (C): CA 57.236 57.236 61.785 -4.548 RESID 7 (C): CB 38.994 38.994 26.841 12.152 RESID 7 (C): H 8.297 8.297 8.557 -0.260 RESID 8 (T): N 122.151 122.151 112.508 9.643 RESID 8 (T): HA 4.087 4.087 4.264 -0.177 RESID 8 (T): CA 64.845 64.845 63.902 0.943 RESID 8 (T): CB 68.652 68.652 69.180 -0.528 RESID 8 (T): H 8.270 8.270 8.201 0.069 RESID 9 (S): HA 4.801 4.801 4.705 0.096 RESID 9 (S): CA 56.219 56.219 56.741 -0.522 RESID 9 (S): CB 64.263 64.263 64.911 -0.648 RESID 9 (S): H 7.471 7.471 8.003 -0.532 RESID 10 (I): N 119.738 119.738 122.498 -2.760 RESID 10 (I): HA 4.378 4.378 4.219 0.159 RESID 10 (I): CA 60.082 60.082 60.243 -0.161 RESID 10 (I): CB 39.241 39.241 36.408 2.833 RESID 10 (I): H 7.857 7.857 8.303 -0.446 RESID 11 (C): H 9.732 9.732 8.821 0.911 RESID 12 (S): N 119.584 119.584 121.497 -1.913 RESID 12 (S): HA 4.616 4.616 4.607 0.009 RESID 12 (S): CA 56.713 56.713 57.403 -0.690 RESID 12 (S): CB 65.844 65.844 64.482 1.362 RESID 12 (S): H 8.788 8.788 8.559 0.229 RESID 13 (L): N 123.958 123.958 117.619 6.339 RESID 13 (L): HA 3.871 3.871 4.019 -0.148 RESID 13 (L): CA 58.502 58.502 57.494 1.008 RESID 13 (L): CB 41.333 41.333 40.880 0.453 RESID 13 (L): H 8.647 8.647 8.445 0.202 RESID 14 (Y): N 117.677 117.677 116.376 1.301 RESID 14 (Y): HA 4.176 4.176 4.410 -0.234 RESID 14 (Y): CA 60.217 60.217 60.202 0.015 RESID 14 (Y): CB 37.838 37.838 37.459 0.379 RESID 14 (Y): H 7.509 7.509 7.105 0.404 RESID 15 (Q): N 120.146 120.146 117.848 2.298 RESID 15 (Q): HA 4.005 4.005 4.184 -0.179 RESID 15 (Q): CA 58.674 58.674 58.174 0.500 RESID 15 (Q): CB 29.196 29.196 28.572 0.624 RESID 15 (Q): H 7.576 7.576 7.645 -0.069 RESID 16 (L): N 122.310 122.310 120.908 1.402 RESID 16 (L): HA 4.191 4.191 4.241 -0.050 RESID 16 (L): CA 58.313 58.313 57.838 0.475 RESID 16 (L): CB 42.194 42.194 41.654 0.540 RESID 16 (L): H 8.116 8.116 8.457 -0.341 RESID 17 (E): N 116.342 116.342 119.093 -2.751 RESID 17 (E): HA 4.210 4.210 4.074 0.136 RESID 17 (E): CA 57.744 57.744 59.190 -1.446 RESID 17 (E): CB 27.748 27.748 29.163 -1.415 RESID 17 (E): H 8.099 8.099 8.187 -0.088 RESID 18 (N): HA 4.501 4.501 4.561 -0.060 RESID 18 (N): CA 54.944 54.944 55.542 -0.598 RESID 18 (N): CB 38.593 38.593 38.333 0.260 RESID 18 (N): H 7.447 7.447 7.807 -0.360 RESID 19 (Y): N 118.955 118.955 117.676 1.279 RESID 19 (Y): HA 4.480 4.480 4.429 0.051 RESID 19 (Y): CA 59.210 59.210 59.910 -0.700 RESID 19 (Y): CB 38.297 38.297 38.714 -0.417 RESID 19 (Y): H 7.934 7.934 7.957 -0.023 RESID 20 (C): N 118.333 118.333 119.706 -1.373 RESID 20 (C): HA 4.903 4.903 4.532 0.371 RESID 20 (C): CA 53.902 53.902 58.395 -4.493 RESID 20 (C): CB 36.186 36.186 24.563 11.623 RESID 20 (C): H 7.457 7.457 7.780 -0.323 N HA C CA CB H RESID 3 (V): 5.014 -0.376 ----- -0.539 1.174 0.088 RESID 4 (E): 5.856 0.272 ----- -2.623 -1.423 -0.583 RESID 5 (Q): ----- -0.013 ----- 0.232 0.944 0.450 RESID 6 (C): ----- 0.570 ----- ----- ----- 0.527 RESID 7 (C): ----- 0.604 ----- -4.548 12.152 -0.260 RESID 8 (T): 9.643 -0.177 ----- 0.943 -0.528 0.069 RESID 9 (S): ----- 0.096 ----- -0.522 -0.648 -0.532 RESID 10 (I): -2.760 0.159 ----- -0.161 2.833 -0.446 RESID 11 (C): ----- ----- ----- ----- ----- 0.911 RESID 12 (S): -1.913 0.009 ----- -0.690 1.362 0.229 RESID 13 (L): 6.339 -0.148 ----- 1.008 0.453 0.202 RESID 14 (Y): 1.301 -0.234 ----- 0.015 0.379 0.404 RESID 15 (Q): 2.298 -0.179 ----- 0.500 0.624 -0.069 RESID 16 (L): 1.402 -0.050 ----- 0.475 0.540 -0.341 RESID 17 (E): -2.751 0.136 ----- -1.446 -1.415 -0.088 RESID 18 (N): ----- -0.060 ----- -0.598 0.260 -0.360 RESID 19 (Y): 1.279 0.051 ----- -0.700 -0.417 -0.023 RESID 20 (C): -1.373 0.371 ----- -4.493 11.623 -0.323 DATA CS_STAT_INFO N RMS: 4.221 ppm Count: 13 Average Difference: -2.086 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 18 Average Difference: -0.064 +/- 0.264 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: 1.841 ppm Count: 16 Average Difference: 0.822 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 4.335 ppm Count: 17 Average Difference: -1.389 +/- 4.233 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 19 Average Difference: -0.000 +/- 0.398 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.884 2.588 RESID 2 (I): HA 3.977 3.977 3.810 0.167 RESID 2 (I): CB 34.077 34.077 38.405 -4.328 RESID 2 (I): H 8.536 8.536 8.347 0.189 RESID 3 (V): N 125.510 125.510 119.666 5.844 RESID 3 (V): HA 3.685 3.685 3.942 -0.257 RESID 3 (V): CA 65.327 65.327 65.321 0.006 RESID 3 (V): CB 32.064 32.064 31.791 0.273 RESID 3 (V): H 8.149 8.149 8.205 -0.056 RESID 4 (E): N 125.884 125.884 119.617 6.267 RESID 4 (E): HA 4.275 4.275 4.050 0.225 RESID 4 (E): CA 57.314 57.314 59.991 -2.677 RESID 4 (E): CB 27.989 27.989 28.865 -0.876 RESID 4 (E): H 8.161 8.161 7.845 0.316 RESID 5 (Q): HA 4.100 4.100 4.101 -0.001 RESID 5 (Q): CA 58.845 58.845 58.944 -0.099 RESID 5 (Q): CB 29.325 29.325 28.098 1.227 RESID 5 (Q): H 8.299 8.299 7.923 0.376 RESID 6 (C): HA 4.946 4.946 4.424 0.522 RESID 6 (C): H 8.337 8.337 7.812 0.525 RESID 7 (C): HA 4.869 4.869 4.271 0.598 RESID 7 (C): CA 57.236 57.236 61.988 -4.752 RESID 7 (C): CB 38.994 38.994 27.130 11.864 RESID 7 (C): H 8.297 8.297 8.353 -0.056 RESID 8 (T): N 122.151 122.151 113.800 8.351 RESID 8 (T): HA 4.087 4.087 4.349 -0.262 RESID 8 (T): CA 64.845 64.845 63.802 1.043 RESID 8 (T): CB 68.652 68.652 69.568 -0.916 RESID 8 (T): H 8.270 8.270 8.264 0.006 RESID 9 (S): HA 4.801 4.801 4.676 0.125 RESID 9 (S): CA 56.219 56.219 56.985 -0.766 RESID 9 (S): CB 64.263 64.263 66.042 -1.779 RESID 9 (S): H 7.471 7.471 7.852 -0.381 RESID 10 (I): N 119.738 119.738 122.490 -2.752 RESID 10 (I): HA 4.378 4.378 4.024 0.354 RESID 10 (I): CA 60.082 60.082 61.188 -1.105 RESID 10 (I): CB 39.241 39.241 36.607 2.634 RESID 10 (I): H 7.857 7.857 8.292 -0.435 RESID 11 (C): H 9.732 9.732 8.764 0.968 RESID 12 (S): N 119.584 119.584 121.411 -1.827 RESID 12 (S): HA 4.616 4.616 4.561 0.055 RESID 12 (S): CA 56.713 56.713 57.575 -0.862 RESID 12 (S): CB 65.844 65.844 64.450 1.394 RESID 12 (S): H 8.788 8.788 8.029 0.759 RESID 13 (L): N 123.958 123.958 119.129 4.829 RESID 13 (L): HA 3.871 3.871 4.031 -0.160 RESID 13 (L): CA 58.502 58.502 57.655 0.847 RESID 13 (L): CB 41.333 41.333 40.656 0.677 RESID 13 (L): H 8.647 8.647 8.593 0.054 RESID 14 (Y): N 117.677 117.677 117.358 0.319 RESID 14 (Y): HA 4.176 4.176 4.710 -0.534 RESID 14 (Y): CA 60.217 60.217 60.246 -0.029 RESID 14 (Y): CB 37.838 37.838 37.531 0.307 RESID 14 (Y): H 7.509 7.509 7.581 -0.072 RESID 15 (Q): N 120.146 120.146 118.046 2.100 RESID 15 (Q): HA 4.005 4.005 4.199 -0.194 RESID 15 (Q): CA 58.674 58.674 58.214 0.460 RESID 15 (Q): CB 29.196 29.196 28.509 0.687 RESID 15 (Q): H 7.576 7.576 7.662 -0.086 RESID 16 (L): N 122.310 122.310 121.038 1.272 RESID 16 (L): HA 4.191 4.191 4.141 0.050 RESID 16 (L): CA 58.313 58.313 57.888 0.425 RESID 16 (L): CB 42.194 42.194 41.765 0.429 RESID 16 (L): H 8.116 8.116 8.443 -0.327 RESID 17 (E): N 116.342 116.342 119.071 -2.729 RESID 17 (E): HA 4.210 4.210 4.054 0.156 RESID 17 (E): CA 57.744 57.744 59.342 -1.598 RESID 17 (E): CB 27.748 27.748 29.201 -1.453 RESID 17 (E): H 8.099 8.099 8.357 -0.258 RESID 18 (N): HA 4.501 4.501 4.611 -0.110 RESID 18 (N): CA 54.944 54.944 55.322 -0.378 RESID 18 (N): CB 38.593 38.593 38.258 0.335 RESID 18 (N): H 7.447 7.447 7.893 -0.446 RESID 19 (Y): N 118.955 118.955 117.097 1.858 RESID 19 (Y): HA 4.480 4.480 4.433 0.047 RESID 19 (Y): CA 59.210 59.210 59.224 -0.014 RESID 19 (Y): CB 38.297 38.297 38.481 -0.184 RESID 19 (Y): H 7.934 7.934 7.788 0.146 RESID 20 (C): N 118.333 118.333 120.119 -1.786 RESID 20 (C): HA 4.903 4.903 4.509 0.394 RESID 20 (C): CA 53.902 53.902 59.077 -5.175 RESID 20 (C): CB 36.186 36.186 25.672 10.514 RESID 20 (C): H 7.457 7.457 7.723 -0.266 N HA C CA CB H RESID 3 (V): 5.844 -0.257 ----- 0.006 0.273 -0.056 RESID 4 (E): 6.267 0.225 ----- -2.677 -0.876 0.316 RESID 5 (Q): ----- -0.001 ----- -0.099 1.227 0.376 RESID 6 (C): ----- 0.522 ----- ----- ----- 0.525 RESID 7 (C): ----- 0.598 ----- -4.752 11.864 -0.056 RESID 8 (T): 8.351 -0.262 ----- 1.043 -0.916 0.006 RESID 9 (S): ----- 0.125 ----- -0.766 -1.779 -0.381 RESID 10 (I): -2.752 0.354 ----- -1.105 2.634 -0.435 RESID 11 (C): ----- ----- ----- ----- ----- 0.968 RESID 12 (S): -1.827 0.055 ----- -0.862 1.394 0.759 RESID 13 (L): 4.829 -0.160 ----- 0.847 0.677 0.054 RESID 14 (Y): 0.319 -0.534 ----- -0.029 0.307 -0.072 RESID 15 (Q): 2.100 -0.194 ----- 0.460 0.687 -0.086 RESID 16 (L): 1.272 0.050 ----- 0.425 0.429 -0.327 RESID 17 (E): -2.729 0.156 ----- -1.598 -1.453 -0.258 RESID 18 (N): ----- -0.110 ----- -0.378 0.335 -0.446 RESID 19 (Y): 1.858 0.047 ----- -0.014 -0.184 0.146 RESID 20 (C): -1.786 0.394 ----- -5.175 10.514 -0.266 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 13 Average Difference: -1.872 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 18 Average Difference: -0.065 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.000 ppm Count: 16 Average Difference: 0.917 +/- 1.835 ppm DATA CS_STAT_INFO CB RMS: 4.121 ppm Count: 17 Average Difference: -1.224 +/- 4.056 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 19 Average Difference: -0.050 +/- 0.397 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.380 2.092 RESID 2 (I): HA 3.977 3.977 3.906 0.071 RESID 2 (I): CB 34.077 34.077 38.301 -4.224 RESID 2 (I): H 8.536 8.536 8.570 -0.034 RESID 3 (V): N 125.510 125.510 118.885 6.625 RESID 3 (V): HA 3.685 3.685 3.935 -0.250 RESID 3 (V): CA 65.327 65.327 65.786 -0.459 RESID 3 (V): CB 32.064 32.064 31.608 0.456 RESID 3 (V): H 8.149 8.149 7.769 0.380 RESID 4 (E): N 125.884 125.884 120.096 5.788 RESID 4 (E): HA 4.275 4.275 4.021 0.254 RESID 4 (E): CA 57.314 57.314 59.854 -2.540 RESID 4 (E): CB 27.989 27.989 29.369 -1.379 RESID 4 (E): H 8.161 8.161 8.494 -0.333 RESID 5 (Q): HA 4.100 4.100 4.103 -0.003 RESID 5 (Q): CA 58.845 58.845 58.892 -0.046 RESID 5 (Q): CB 29.325 29.325 28.795 0.530 RESID 5 (Q): H 8.299 8.299 8.256 0.043 RESID 6 (C): HA 4.946 4.946 4.375 0.571 RESID 6 (C): H 8.337 8.337 8.185 0.152 RESID 7 (C): HA 4.869 4.869 4.332 0.537 RESID 7 (C): CA 57.236 57.236 61.790 -4.554 RESID 7 (C): CB 38.994 38.994 27.093 11.901 RESID 7 (C): H 8.297 8.297 8.261 0.035 RESID 8 (T): N 122.151 122.151 112.882 9.269 RESID 8 (T): HA 4.087 4.087 4.225 -0.138 RESID 8 (T): CA 64.845 64.845 64.196 0.649 RESID 8 (T): CB 68.652 68.652 69.132 -0.480 RESID 8 (T): H 8.270 8.270 8.130 0.140 RESID 9 (S): HA 4.801 4.801 4.683 0.118 RESID 9 (S): CA 56.219 56.219 56.702 -0.483 RESID 9 (S): CB 64.263 64.263 65.053 -0.790 RESID 9 (S): H 7.471 7.471 7.875 -0.404 RESID 10 (I): N 119.738 119.738 122.130 -2.392 RESID 10 (I): HA 4.378 4.378 4.083 0.295 RESID 10 (I): CA 60.082 60.082 60.849 -0.766 RESID 10 (I): CB 39.241 39.241 36.655 2.586 RESID 10 (I): H 7.857 7.857 8.338 -0.481 RESID 11 (C): H 9.732 9.732 8.902 0.830 RESID 12 (S): N 119.584 119.584 120.112 -0.528 RESID 12 (S): HA 4.616 4.616 4.413 0.203 RESID 12 (S): CA 56.713 56.713 57.931 -1.218 RESID 12 (S): CB 65.844 65.844 64.193 1.651 RESID 12 (S): H 8.788 8.788 7.871 0.917 RESID 13 (L): N 123.958 123.958 120.995 2.963 RESID 13 (L): HA 3.871 3.871 3.987 -0.116 RESID 13 (L): CA 58.502 58.502 57.774 0.728 RESID 13 (L): CB 41.333 41.333 40.780 0.553 RESID 13 (L): H 8.647 8.647 8.537 0.110 RESID 14 (Y): N 117.677 117.677 117.244 0.433 RESID 14 (Y): HA 4.176 4.176 4.706 -0.530 RESID 14 (Y): CA 60.217 60.217 59.989 0.228 RESID 14 (Y): CB 37.838 37.838 37.300 0.538 RESID 14 (Y): H 7.509 7.509 7.436 0.073 RESID 15 (Q): N 120.146 120.146 117.817 2.329 RESID 15 (Q): HA 4.005 4.005 4.242 -0.237 RESID 15 (Q): CA 58.674 58.674 57.894 0.780 RESID 15 (Q): CB 29.196 29.196 28.565 0.631 RESID 15 (Q): H 7.576 7.576 7.888 -0.312 RESID 16 (L): N 122.310 122.310 121.371 0.939 RESID 16 (L): HA 4.191 4.191 4.162 0.029 RESID 16 (L): CA 58.313 58.313 58.015 0.298 RESID 16 (L): CB 42.194 42.194 41.703 0.491 RESID 16 (L): H 8.116 8.116 8.097 0.019 RESID 17 (E): N 116.342 116.342 118.875 -2.533 RESID 17 (E): HA 4.210 4.210 4.050 0.160 RESID 17 (E): CA 57.744 57.744 59.354 -1.610 RESID 17 (E): CB 27.748 27.748 29.273 -1.525 RESID 17 (E): H 8.099 8.099 8.337 -0.238 RESID 18 (N): HA 4.501 4.501 4.603 -0.102 RESID 18 (N): CA 54.944 54.944 55.337 -0.393 RESID 18 (N): CB 38.593 38.593 38.258 0.335 RESID 18 (N): H 7.447 7.447 7.881 -0.434 RESID 19 (Y): N 118.955 118.955 117.555 1.400 RESID 19 (Y): HA 4.480 4.480 4.370 0.110 RESID 19 (Y): CA 59.210 59.210 59.795 -0.585 RESID 19 (Y): CB 38.297 38.297 38.618 -0.321 RESID 19 (Y): H 7.934 7.934 7.773 0.161 RESID 20 (C): N 118.333 118.333 119.533 -1.200 RESID 20 (C): HA 4.903 4.903 4.572 0.331 RESID 20 (C): CA 53.902 53.902 58.711 -4.809 RESID 20 (C): CB 36.186 36.186 26.704 9.482 RESID 20 (C): H 7.457 7.457 7.686 -0.229 N HA C CA CB H RESID 3 (V): 6.625 -0.250 ----- -0.459 0.456 0.380 RESID 4 (E): 5.788 0.254 ----- -2.540 -1.379 -0.333 RESID 5 (Q): ----- -0.003 ----- -0.046 0.530 0.043 RESID 6 (C): ----- 0.571 ----- ----- ----- 0.152 RESID 7 (C): ----- 0.537 ----- -4.554 11.901 0.035 RESID 8 (T): 9.269 -0.138 ----- 0.649 -0.480 0.140 RESID 9 (S): ----- 0.118 ----- -0.483 -0.790 -0.404 RESID 10 (I): -2.392 0.295 ----- -0.766 2.586 -0.481 RESID 11 (C): ----- ----- ----- ----- ----- 0.830 RESID 12 (S): -0.528 0.203 ----- -1.218 1.651 0.917 RESID 13 (L): 2.963 -0.116 ----- 0.728 0.553 0.110 RESID 14 (Y): 0.433 -0.530 ----- 0.228 0.538 0.073 RESID 15 (Q): 2.329 -0.237 ----- 0.780 0.631 -0.312 RESID 16 (L): 0.939 0.029 ----- 0.298 0.491 0.019 RESID 17 (E): -2.533 0.160 ----- -1.610 -1.525 -0.238 RESID 18 (N): ----- -0.102 ----- -0.393 0.335 -0.434 RESID 19 (Y): 1.400 0.110 ----- -0.585 -0.321 0.161 RESID 20 (C): -1.200 0.331 ----- -4.809 9.482 -0.229 DATA CS_STAT_INFO N RMS: 3.910 ppm Count: 13 Average Difference: -1.937 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 18 Average Difference: -0.072 +/- 0.279 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: 1.898 ppm Count: 16 Average Difference: 0.924 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 3.954 ppm Count: 17 Average Difference: -1.202 +/- 3.883 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 19 Average Difference: -0.021 +/- 0.384 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.796 2.676 RESID 2 (I): HA 3.977 3.977 3.909 0.068 RESID 2 (I): CB 34.077 34.077 38.304 -4.227 RESID 2 (I): H 8.536 8.536 8.230 0.306 RESID 3 (V): N 125.510 125.510 120.247 5.263 RESID 3 (V): HA 3.685 3.685 4.077 -0.392 RESID 3 (V): CA 65.327 65.327 65.716 -0.389 RESID 3 (V): CB 32.064 32.064 31.288 0.776 RESID 3 (V): H 8.149 8.149 8.269 -0.120 RESID 4 (E): N 125.884 125.884 119.927 5.957 RESID 4 (E): HA 4.275 4.275 4.042 0.233 RESID 4 (E): CA 57.314 57.314 59.875 -2.561 RESID 4 (E): CB 27.989 27.989 29.017 -1.028 RESID 4 (E): H 8.161 8.161 7.741 0.420 RESID 5 (Q): HA 4.100 4.100 4.077 0.023 RESID 5 (Q): CA 58.845 58.845 59.010 -0.165 RESID 5 (Q): CB 29.325 29.325 28.680 0.645 RESID 5 (Q): H 8.299 8.299 7.744 0.555 RESID 6 (C): HA 4.946 4.946 4.410 0.536 RESID 6 (C): H 8.337 8.337 8.015 0.322 RESID 7 (C): HA 4.869 4.869 4.316 0.553 RESID 7 (C): CA 57.236 57.236 61.772 -4.535 RESID 7 (C): CB 38.994 38.994 26.912 12.082 RESID 7 (C): H 8.297 8.297 8.258 0.039 RESID 8 (T): N 122.151 122.151 113.809 8.342 RESID 8 (T): HA 4.087 4.087 4.342 -0.255 RESID 8 (T): CA 64.845 64.845 63.983 0.863 RESID 8 (T): CB 68.652 68.652 69.516 -0.864 RESID 8 (T): H 8.270 8.270 8.276 -0.006 RESID 9 (S): HA 4.801 4.801 4.692 0.109 RESID 9 (S): CA 56.219 56.219 57.100 -0.881 RESID 9 (S): CB 64.263 64.263 65.910 -1.647 RESID 9 (S): H 7.471 7.471 7.822 -0.351 RESID 10 (I): N 119.738 119.738 122.696 -2.958 RESID 10 (I): HA 4.378 4.378 4.100 0.278 RESID 10 (I): CA 60.082 60.082 61.088 -1.006 RESID 10 (I): CB 39.241 39.241 36.834 2.408 RESID 10 (I): H 7.857 7.857 8.340 -0.483 RESID 11 (C): H 9.732 9.732 8.577 1.155 RESID 12 (S): N 119.584 119.584 120.186 -0.602 RESID 12 (S): HA 4.616 4.616 4.547 0.069 RESID 12 (S): CA 56.713 56.713 57.382 -0.669 RESID 12 (S): CB 65.844 65.844 64.412 1.432 RESID 12 (S): H 8.788 8.788 8.459 0.329 RESID 13 (L): N 123.958 123.958 117.329 6.629 RESID 13 (L): HA 3.871 3.871 4.024 -0.153 RESID 13 (L): CA 58.502 58.502 57.557 0.945 RESID 13 (L): CB 41.333 41.333 40.837 0.495 RESID 13 (L): H 8.647 8.647 8.456 0.191 RESID 14 (Y): N 117.677 117.677 116.835 0.842 RESID 14 (Y): HA 4.176 4.176 4.616 -0.440 RESID 14 (Y): CA 60.217 60.217 60.310 -0.093 RESID 14 (Y): CB 37.838 37.838 37.404 0.434 RESID 14 (Y): H 7.509 7.509 7.145 0.364 RESID 15 (Q): N 120.146 120.146 117.750 2.396 RESID 15 (Q): HA 4.005 4.005 4.173 -0.168 RESID 15 (Q): CA 58.674 58.674 58.173 0.501 RESID 15 (Q): CB 29.196 29.196 28.466 0.730 RESID 15 (Q): H 7.576 7.576 7.679 -0.103 RESID 16 (L): N 122.310 122.310 121.009 1.301 RESID 16 (L): HA 4.191 4.191 4.219 -0.028 RESID 16 (L): CA 58.313 58.313 57.729 0.584 RESID 16 (L): CB 42.194 42.194 41.631 0.563 RESID 16 (L): H 8.116 8.116 8.195 -0.079 RESID 17 (E): N 116.342 116.342 119.064 -2.722 RESID 17 (E): HA 4.210 4.210 4.043 0.167 RESID 17 (E): CA 57.744 57.744 59.370 -1.627 RESID 17 (E): CB 27.748 27.748 29.150 -1.402 RESID 17 (E): H 8.099 8.099 8.344 -0.245 RESID 18 (N): HA 4.501 4.501 4.519 -0.017 RESID 18 (N): CA 54.944 54.944 55.398 -0.453 RESID 18 (N): CB 38.593 38.593 38.536 0.057 RESID 18 (N): H 7.447 7.447 7.791 -0.344 RESID 19 (Y): N 118.955 118.955 117.186 1.769 RESID 19 (Y): HA 4.480 4.480 4.416 0.064 RESID 19 (Y): CA 59.210 59.210 59.596 -0.386 RESID 19 (Y): CB 38.297 38.297 38.375 -0.078 RESID 19 (Y): H 7.934 7.934 7.738 0.196 RESID 20 (C): N 118.333 118.333 118.660 -0.327 RESID 20 (C): HA 4.903 4.903 4.702 0.201 RESID 20 (C): CA 53.902 53.902 57.755 -3.853 RESID 20 (C): CB 36.186 36.186 28.926 7.260 RESID 20 (C): H 7.457 7.457 7.631 -0.174 N HA C CA CB H RESID 3 (V): 5.263 -0.392 ----- -0.389 0.776 -0.120 RESID 4 (E): 5.957 0.233 ----- -2.561 -1.028 0.420 RESID 5 (Q): ----- 0.023 ----- -0.165 0.645 0.555 RESID 6 (C): ----- 0.536 ----- ----- ----- 0.322 RESID 7 (C): ----- 0.553 ----- -4.535 12.082 0.039 RESID 8 (T): 8.342 -0.255 ----- 0.863 -0.864 -0.006 RESID 9 (S): ----- 0.109 ----- -0.881 -1.647 -0.351 RESID 10 (I): -2.958 0.278 ----- -1.006 2.408 -0.483 RESID 11 (C): ----- ----- ----- ----- ----- 1.155 RESID 12 (S): -0.602 0.069 ----- -0.669 1.432 0.329 RESID 13 (L): 6.629 -0.153 ----- 0.945 0.495 0.191 RESID 14 (Y): 0.842 -0.440 ----- -0.093 0.434 0.364 RESID 15 (Q): 2.396 -0.168 ----- 0.501 0.730 -0.103 RESID 16 (L): 1.301 -0.028 ----- 0.584 0.563 -0.079 RESID 17 (E): -2.722 0.167 ----- -1.627 -1.402 -0.245 RESID 18 (N): ----- -0.017 ----- -0.453 0.057 -0.344 RESID 19 (Y): 1.769 0.064 ----- -0.386 -0.078 0.196 RESID 20 (C): -0.327 0.201 ----- -3.853 7.260 -0.174 DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 13 Average Difference: -2.197 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 18 Average Difference: -0.047 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.761 ppm Count: 16 Average Difference: 0.858 +/- 1.589 ppm DATA CS_STAT_INFO CB RMS: 3.704 ppm Count: 17 Average Difference: -1.037 +/- 3.665 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 19 Average Difference: -0.104 +/- 0.389 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 124.664 -1.192 RESID 2 (I): HA 3.977 3.977 3.940 0.037 RESID 2 (I): CB 34.077 34.077 38.514 -4.437 RESID 2 (I): H 8.536 8.536 8.454 0.082 RESID 3 (V): N 125.510 125.510 119.680 5.830 RESID 3 (V): HA 3.685 3.685 3.930 -0.245 RESID 3 (V): CA 65.327 65.327 65.318 0.009 RESID 3 (V): CB 32.064 32.064 31.304 0.760 RESID 3 (V): H 8.149 8.149 7.897 0.252 RESID 4 (E): N 125.884 125.884 119.902 5.982 RESID 4 (E): HA 4.275 4.275 4.047 0.228 RESID 4 (E): CA 57.314 57.314 59.250 -1.936 RESID 4 (E): CB 27.989 27.989 29.283 -1.294 RESID 4 (E): H 8.161 8.161 7.837 0.324 RESID 5 (Q): HA 4.100 4.100 4.031 0.069 RESID 5 (Q): CA 58.845 58.845 59.521 -0.676 RESID 5 (Q): CB 29.325 29.325 28.822 0.503 RESID 5 (Q): H 8.299 8.299 7.787 0.512 RESID 6 (C): HA 4.946 4.946 4.478 0.468 RESID 6 (C): H 8.337 8.337 7.924 0.413 RESID 7 (C): HA 4.869 4.869 4.351 0.518 RESID 7 (C): CA 57.236 57.236 61.833 -4.597 RESID 7 (C): CB 38.994 38.994 27.153 11.841 RESID 7 (C): H 8.297 8.297 8.292 0.005 RESID 8 (T): N 122.151 122.151 113.371 8.780 RESID 8 (T): HA 4.087 4.087 4.405 -0.318 RESID 8 (T): CA 64.845 64.845 63.717 1.128 RESID 8 (T): CB 68.652 68.652 69.519 -0.867 RESID 8 (T): H 8.270 8.270 8.194 0.076 RESID 9 (S): HA 4.801 4.801 4.724 0.077 RESID 9 (S): CA 56.219 56.219 57.035 -0.816 RESID 9 (S): CB 64.263 64.263 65.974 -1.711 RESID 9 (S): H 7.471 7.471 7.726 -0.255 RESID 10 (I): N 119.738 119.738 122.352 -2.614 RESID 10 (I): HA 4.378 4.378 4.201 0.177 RESID 10 (I): CA 60.082 60.082 60.466 -0.384 RESID 10 (I): CB 39.241 39.241 38.085 1.156 RESID 10 (I): H 7.857 7.857 8.367 -0.510 RESID 11 (C): H 9.732 9.732 8.776 0.956 RESID 12 (S): N 119.584 119.584 121.020 -1.436 RESID 12 (S): HA 4.616 4.616 4.580 0.036 RESID 12 (S): CA 56.713 56.713 57.419 -0.706 RESID 12 (S): CB 65.844 65.844 64.460 1.384 RESID 12 (S): H 8.788 8.788 8.559 0.230 RESID 13 (L): N 123.958 123.958 119.196 4.762 RESID 13 (L): HA 3.871 3.871 4.001 -0.130 RESID 13 (L): CA 58.502 58.502 57.680 0.822 RESID 13 (L): CB 41.333 41.333 40.588 0.745 RESID 13 (L): H 8.647 8.647 8.546 0.101 RESID 14 (Y): N 117.677 117.677 116.658 1.019 RESID 14 (Y): HA 4.176 4.176 4.628 -0.452 RESID 14 (Y): CA 60.217 60.217 60.077 0.140 RESID 14 (Y): CB 37.838 37.838 37.408 0.430 RESID 14 (Y): H 7.509 7.509 7.430 0.079 RESID 15 (Q): N 120.146 120.146 117.611 2.535 RESID 15 (Q): HA 4.005 4.005 4.192 -0.187 RESID 15 (Q): CA 58.674 58.674 58.511 0.162 RESID 15 (Q): CB 29.196 29.196 29.030 0.166 RESID 15 (Q): H 7.576 7.576 7.688 -0.112 RESID 16 (L): N 122.310 122.310 120.927 1.383 RESID 16 (L): HA 4.191 4.191 4.254 -0.063 RESID 16 (L): CA 58.313 58.313 57.865 0.448 RESID 16 (L): CB 42.194 42.194 41.658 0.536 RESID 16 (L): H 8.116 8.116 8.273 -0.157 RESID 17 (E): N 116.342 116.342 119.619 -3.277 RESID 17 (E): HA 4.210 4.210 4.041 0.169 RESID 17 (E): CA 57.744 57.744 59.261 -1.517 RESID 17 (E): CB 27.748 27.748 29.124 -1.376 RESID 17 (E): H 8.099 8.099 8.281 -0.182 RESID 18 (N): HA 4.501 4.501 4.517 -0.016 RESID 18 (N): CA 54.944 54.944 56.033 -1.089 RESID 18 (N): CB 38.593 38.593 38.406 0.187 RESID 18 (N): H 7.447 7.447 7.874 -0.427 RESID 19 (Y): N 118.955 118.955 119.402 -0.447 RESID 19 (Y): HA 4.480 4.480 4.377 0.103 RESID 19 (Y): CA 59.210 59.210 60.671 -1.461 RESID 19 (Y): CB 38.297 38.297 38.459 -0.162 RESID 19 (Y): H 7.934 7.934 8.224 -0.290 RESID 20 (C): N 118.333 118.333 114.423 3.910 RESID 20 (C): HA 4.903 4.903 4.857 0.046 RESID 20 (C): CA 53.902 53.902 56.466 -2.564 RESID 20 (C): CB 36.186 36.186 27.568 8.618 RESID 20 (C): H 7.457 7.457 7.908 -0.451 N HA C CA CB H RESID 3 (V): 5.830 -0.245 ----- 0.009 0.760 0.252 RESID 4 (E): 5.982 0.228 ----- -1.936 -1.294 0.324 RESID 5 (Q): ----- 0.069 ----- -0.676 0.503 0.512 RESID 6 (C): ----- 0.468 ----- ----- ----- 0.413 RESID 7 (C): ----- 0.518 ----- -4.597 11.841 0.005 RESID 8 (T): 8.780 -0.318 ----- 1.128 -0.867 0.076 RESID 9 (S): ----- 0.077 ----- -0.816 -1.711 -0.255 RESID 10 (I): -2.614 0.177 ----- -0.384 1.156 -0.510 RESID 11 (C): ----- ----- ----- ----- ----- 0.956 RESID 12 (S): -1.436 0.036 ----- -0.706 1.384 0.230 RESID 13 (L): 4.762 -0.130 ----- 0.822 0.745 0.101 RESID 14 (Y): 1.019 -0.452 ----- 0.140 0.430 0.079 RESID 15 (Q): 2.535 -0.187 ----- 0.162 0.166 -0.112 RESID 16 (L): 1.383 -0.063 ----- 0.448 0.536 -0.157 RESID 17 (E): -3.277 0.169 ----- -1.517 -1.376 -0.182 RESID 18 (N): ----- -0.016 ----- -1.089 0.187 -0.427 RESID 19 (Y): -0.447 0.103 ----- -1.461 -0.162 -0.290 RESID 20 (C): 3.910 0.046 ----- -2.564 8.618 -0.451 DATA CS_STAT_INFO N RMS: 4.071 ppm Count: 13 Average Difference: -1.941 +/- 3.725 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: -0.029 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 16 Average Difference: 0.815 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 3.809 ppm Count: 17 Average Difference: -0.969 +/- 3.797 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 19 Average Difference: -0.034 +/- 0.368 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.141 2.331 RESID 2 (I): HA 3.977 3.977 3.931 0.046 RESID 2 (I): CB 34.077 34.077 38.429 -4.353 RESID 2 (I): H 8.536 8.536 8.516 0.020 RESID 3 (V): N 125.510 125.510 119.290 6.220 RESID 3 (V): HA 3.685 3.685 3.941 -0.256 RESID 3 (V): CA 65.327 65.327 65.987 -0.660 RESID 3 (V): CB 32.064 32.064 31.116 0.948 RESID 3 (V): H 8.149 8.149 8.031 0.118 RESID 4 (E): N 125.884 125.884 119.644 6.240 RESID 4 (E): HA 4.275 4.275 4.082 0.193 RESID 4 (E): CA 57.314 57.314 59.819 -2.505 RESID 4 (E): CB 27.989 27.989 28.925 -0.936 RESID 4 (E): H 8.161 8.161 7.897 0.264 RESID 5 (Q): HA 4.100 4.100 4.088 0.012 RESID 5 (Q): CA 58.845 58.845 58.977 -0.132 RESID 5 (Q): CB 29.325 29.325 28.774 0.551 RESID 5 (Q): H 8.299 8.299 8.107 0.192 RESID 6 (C): HA 4.946 4.946 4.525 0.421 RESID 6 (C): H 8.337 8.337 7.790 0.547 RESID 7 (C): HA 4.869 4.869 4.286 0.583 RESID 7 (C): CA 57.236 57.236 61.495 -4.259 RESID 7 (C): CB 38.994 38.994 26.856 12.138 RESID 7 (C): H 8.297 8.297 8.562 -0.265 RESID 8 (T): N 122.151 122.151 113.549 8.602 RESID 8 (T): HA 4.087 4.087 4.391 -0.304 RESID 8 (T): CA 64.845 64.845 63.762 1.083 RESID 8 (T): CB 68.652 68.652 69.438 -0.786 RESID 8 (T): H 8.270 8.270 8.125 0.145 RESID 9 (S): HA 4.801 4.801 4.732 0.069 RESID 9 (S): CA 56.219 56.219 57.041 -0.822 RESID 9 (S): CB 64.263 64.263 65.865 -1.601 RESID 9 (S): H 7.471 7.471 7.496 -0.025 RESID 10 (I): N 119.738 119.738 121.573 -1.835 RESID 10 (I): HA 4.378 4.378 4.313 0.065 RESID 10 (I): CA 60.082 60.082 60.094 -0.012 RESID 10 (I): CB 39.241 39.241 38.668 0.573 RESID 10 (I): H 7.857 7.857 8.351 -0.494 RESID 11 (C): H 9.732 9.732 8.722 1.010 RESID 12 (S): N 119.584 119.584 116.647 2.937 RESID 12 (S): HA 4.616 4.616 4.599 0.017 RESID 12 (S): CA 56.713 56.713 57.361 -0.648 RESID 12 (S): CB 65.844 65.844 64.258 1.586 RESID 12 (S): H 8.788 8.788 8.451 0.337 RESID 13 (L): N 123.958 123.958 119.067 4.891 RESID 13 (L): HA 3.871 3.871 4.095 -0.224 RESID 13 (L): CA 58.502 58.502 57.435 1.067 RESID 13 (L): CB 41.333 41.333 40.641 0.692 RESID 13 (L): H 8.647 8.647 8.569 0.078 RESID 14 (Y): N 117.677 117.677 117.264 0.413 RESID 14 (Y): HA 4.176 4.176 4.356 -0.180 RESID 14 (Y): CA 60.217 60.217 60.294 -0.077 RESID 14 (Y): CB 37.838 37.838 37.481 0.357 RESID 14 (Y): H 7.509 7.509 7.544 -0.035 RESID 15 (Q): N 120.146 120.146 118.003 2.143 RESID 15 (Q): HA 4.005 4.005 4.138 -0.133 RESID 15 (Q): CA 58.674 58.674 58.659 0.015 RESID 15 (Q): CB 29.196 29.196 28.837 0.359 RESID 15 (Q): H 7.576 7.576 7.623 -0.047 RESID 16 (L): N 122.310 122.310 121.052 1.258 RESID 16 (L): HA 4.191 4.191 4.301 -0.110 RESID 16 (L): CA 58.313 58.313 58.017 0.296 RESID 16 (L): CB 42.194 42.194 41.745 0.449 RESID 16 (L): H 8.116 8.116 8.193 -0.077 RESID 17 (E): N 116.342 116.342 118.897 -2.555 RESID 17 (E): HA 4.210 4.210 4.057 0.153 RESID 17 (E): CA 57.744 57.744 59.211 -1.467 RESID 17 (E): CB 27.748 27.748 29.191 -1.443 RESID 17 (E): H 8.099 8.099 8.134 -0.035 RESID 18 (N): HA 4.501 4.501 4.527 -0.026 RESID 18 (N): CA 54.944 54.944 55.338 -0.394 RESID 18 (N): CB 38.593 38.593 38.276 0.317 RESID 18 (N): H 7.447 7.447 7.908 -0.461 RESID 19 (Y): N 118.955 118.955 118.637 0.318 RESID 19 (Y): HA 4.480 4.480 4.352 0.128 RESID 19 (Y): CA 59.210 59.210 60.754 -1.544 RESID 19 (Y): CB 38.297 38.297 38.644 -0.347 RESID 19 (Y): H 7.934 7.934 7.815 0.119 RESID 20 (C): N 118.333 118.333 118.323 0.010 RESID 20 (C): HA 4.903 4.903 4.562 0.341 RESID 20 (C): CA 53.902 53.902 57.660 -3.758 RESID 20 (C): CB 36.186 36.186 24.574 11.612 RESID 20 (C): H 7.457 7.457 7.674 -0.217 N HA C CA CB H RESID 3 (V): 6.220 -0.256 ----- -0.660 0.948 0.118 RESID 4 (E): 6.240 0.193 ----- -2.505 -0.936 0.264 RESID 5 (Q): ----- 0.012 ----- -0.132 0.551 0.192 RESID 6 (C): ----- 0.421 ----- ----- ----- 0.547 RESID 7 (C): ----- 0.583 ----- -4.259 12.138 -0.265 RESID 8 (T): 8.602 -0.304 ----- 1.083 -0.786 0.145 RESID 9 (S): ----- 0.069 ----- -0.822 -1.601 -0.025 RESID 10 (I): -1.835 0.065 ----- -0.012 0.573 -0.494 RESID 11 (C): ----- ----- ----- ----- ----- 1.010 RESID 12 (S): 2.937 0.017 ----- -0.648 1.586 0.337 RESID 13 (L): 4.891 -0.224 ----- 1.067 0.692 0.078 RESID 14 (Y): 0.413 -0.180 ----- -0.077 0.357 -0.035 RESID 15 (Q): 2.143 -0.133 ----- 0.015 0.359 -0.047 RESID 16 (L): 1.258 -0.110 ----- 0.296 0.449 -0.077 RESID 17 (E): -2.555 0.153 ----- -1.467 -1.443 -0.035 RESID 18 (N): ----- -0.026 ----- -0.394 0.317 -0.461 RESID 19 (Y): 0.318 0.128 ----- -1.544 -0.347 0.119 RESID 20 (C): 0.010 0.341 ----- -3.758 11.612 -0.217 DATA CS_STAT_INFO N RMS: 3.980 ppm Count: 13 Average Difference: -2.383 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 18 Average Difference: -0.044 +/- 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: 1.717 ppm Count: 16 Average Difference: 0.864 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 4.287 ppm Count: 17 Average Difference: -1.183 +/- 4.248 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 19 Average Difference: -0.062 +/- 0.342 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.595 1.877 RESID 2 (I): HA 3.977 3.977 3.977 -0.000 RESID 2 (I): CB 34.077 34.077 38.493 -4.416 RESID 2 (I): H 8.536 8.536 8.459 0.077 RESID 3 (V): N 125.510 125.510 121.686 3.824 RESID 3 (V): HA 3.685 3.685 4.101 -0.416 RESID 3 (V): CA 65.327 65.327 65.518 -0.191 RESID 3 (V): CB 32.064 32.064 30.988 1.076 RESID 3 (V): H 8.149 8.149 8.074 0.075 RESID 4 (E): N 125.884 125.884 119.777 6.107 RESID 4 (E): HA 4.275 4.275 4.017 0.258 RESID 4 (E): CA 57.314 57.314 60.214 -2.900 RESID 4 (E): CB 27.989 27.989 29.300 -1.311 RESID 4 (E): H 8.161 8.161 8.546 -0.385 RESID 5 (Q): HA 4.100 4.100 4.061 0.039 RESID 5 (Q): CA 58.845 58.845 59.024 -0.179 RESID 5 (Q): CB 29.325 29.325 28.825 0.500 RESID 5 (Q): H 8.299 8.299 7.911 0.388 RESID 6 (C): HA 4.946 4.946 4.410 0.536 RESID 6 (C): H 8.337 8.337 8.038 0.299 RESID 7 (C): HA 4.869 4.869 4.326 0.543 RESID 7 (C): CA 57.236 57.236 61.152 -3.916 RESID 7 (C): CB 38.994 38.994 26.971 12.023 RESID 7 (C): H 8.297 8.297 8.322 -0.025 RESID 8 (T): N 122.151 122.151 114.413 7.738 RESID 8 (T): HA 4.087 4.087 4.314 -0.227 RESID 8 (T): CA 64.845 64.845 64.182 0.663 RESID 8 (T): CB 68.652 68.652 69.355 -0.703 RESID 8 (T): H 8.270 8.270 8.432 -0.162 RESID 9 (S): HA 4.801 4.801 4.702 0.099 RESID 9 (S): CA 56.219 56.219 57.060 -0.841 RESID 9 (S): CB 64.263 64.263 65.642 -1.379 RESID 9 (S): H 7.471 7.471 7.678 -0.207 RESID 10 (I): N 119.738 119.738 122.266 -2.528 RESID 10 (I): HA 4.378 4.378 4.236 0.142 RESID 10 (I): CA 60.082 60.082 60.748 -0.666 RESID 10 (I): CB 39.241 39.241 37.258 1.983 RESID 10 (I): H 7.857 7.857 8.301 -0.444 RESID 11 (C): H 9.732 9.732 8.371 1.361 RESID 12 (S): N 119.584 119.584 117.760 1.824 RESID 12 (S): HA 4.616 4.616 4.665 -0.049 RESID 12 (S): CA 56.713 56.713 57.096 -0.383 RESID 12 (S): CB 65.844 65.844 64.615 1.229 RESID 12 (S): H 8.788 8.788 8.370 0.418 RESID 13 (L): N 123.958 123.958 117.343 6.615 RESID 13 (L): HA 3.871 3.871 4.074 -0.203 RESID 13 (L): CA 58.502 58.502 57.214 1.288 RESID 13 (L): CB 41.333 41.333 40.973 0.360 RESID 13 (L): H 8.647 8.647 8.482 0.165 RESID 14 (Y): N 117.677 117.677 116.572 1.105 RESID 14 (Y): HA 4.176 4.176 4.700 -0.524 RESID 14 (Y): CA 60.217 60.217 60.296 -0.079 RESID 14 (Y): CB 37.838 37.838 37.662 0.176 RESID 14 (Y): H 7.509 7.509 7.214 0.295 RESID 15 (Q): N 120.146 120.146 117.583 2.563 RESID 15 (Q): HA 4.005 4.005 4.216 -0.211 RESID 15 (Q): CA 58.674 58.674 57.924 0.750 RESID 15 (Q): CB 29.196 29.196 28.590 0.606 RESID 15 (Q): H 7.576 7.576 7.721 -0.145 RESID 16 (L): N 122.310 122.310 121.197 1.113 RESID 16 (L): HA 4.191 4.191 4.271 -0.080 RESID 16 (L): CA 58.313 58.313 57.883 0.430 RESID 16 (L): CB 42.194 42.194 41.635 0.559 RESID 16 (L): H 8.116 8.116 8.215 -0.099 RESID 17 (E): N 116.342 116.342 118.902 -2.560 RESID 17 (E): HA 4.210 4.210 4.045 0.165 RESID 17 (E): CA 57.744 57.744 59.269 -1.525 RESID 17 (E): CB 27.748 27.748 29.105 -1.357 RESID 17 (E): H 8.099 8.099 8.085 0.014 RESID 18 (N): HA 4.501 4.501 4.567 -0.066 RESID 18 (N): CA 54.944 54.944 55.333 -0.389 RESID 18 (N): CB 38.593 38.593 38.253 0.340 RESID 18 (N): H 7.447 7.447 7.736 -0.289 RESID 19 (Y): N 118.955 118.955 117.346 1.609 RESID 19 (Y): HA 4.480 4.480 4.401 0.079 RESID 19 (Y): CA 59.210 59.210 59.531 -0.321 RESID 19 (Y): CB 38.297 38.297 38.172 0.124 RESID 19 (Y): H 7.934 7.934 7.878 0.056 RESID 20 (C): N 118.333 118.333 119.363 -1.030 RESID 20 (C): HA 4.903 4.903 4.736 0.167 RESID 20 (C): CA 53.902 53.902 58.111 -4.210 RESID 20 (C): CB 36.186 36.186 29.192 6.994 RESID 20 (C): H 7.457 7.457 7.673 -0.216 N HA C CA CB H RESID 3 (V): 3.824 -0.416 ----- -0.191 1.076 0.075 RESID 4 (E): 6.107 0.258 ----- -2.900 -1.311 -0.385 RESID 5 (Q): ----- 0.039 ----- -0.179 0.500 0.388 RESID 6 (C): ----- 0.536 ----- ----- ----- 0.299 RESID 7 (C): ----- 0.543 ----- -3.916 12.023 -0.025 RESID 8 (T): 7.738 -0.227 ----- 0.663 -0.703 -0.162 RESID 9 (S): ----- 0.099 ----- -0.841 -1.379 -0.207 RESID 10 (I): -2.528 0.142 ----- -0.666 1.983 -0.444 RESID 11 (C): ----- ----- ----- ----- ----- 1.361 RESID 12 (S): 1.824 -0.049 ----- -0.383 1.229 0.418 RESID 13 (L): 6.615 -0.203 ----- 1.288 0.360 0.165 RESID 14 (Y): 1.105 -0.524 ----- -0.079 0.176 0.295 RESID 15 (Q): 2.563 -0.211 ----- 0.750 0.606 -0.145 RESID 16 (L): 1.113 -0.080 ----- 0.430 0.559 -0.099 RESID 17 (E): -2.560 0.165 ----- -1.525 -1.357 0.014 RESID 18 (N): ----- -0.066 ----- -0.389 0.340 -0.289 RESID 19 (Y): 1.609 0.079 ----- -0.321 0.124 0.056 RESID 20 (C): -1.030 0.167 ----- -4.210 6.994 -0.216 DATA CS_STAT_INFO N RMS: 3.803 ppm Count: 13 Average Difference: -2.174 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 18 Average Difference: -0.014 +/- 0.280 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: 1.737 ppm Count: 16 Average Difference: 0.779 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 3.652 ppm Count: 17 Average Difference: -0.988 +/- 3.624 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 19 Average Difference: -0.062 +/- 0.401 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.850 0.622 RESID 2 (I): HA 3.977 3.977 4.139 -0.162 RESID 2 (I): CB 34.077 34.077 38.504 -4.427 RESID 2 (I): H 8.536 8.536 8.679 -0.143 RESID 3 (V): N 125.510 125.510 119.889 5.621 RESID 3 (V): HA 3.685 3.685 3.781 -0.096 RESID 3 (V): CA 65.327 65.327 65.536 -0.209 RESID 3 (V): CB 32.064 32.064 31.546 0.518 RESID 3 (V): H 8.149 8.149 8.109 0.040 RESID 4 (E): N 125.884 125.884 119.786 6.098 RESID 4 (E): HA 4.275 4.275 4.006 0.269 RESID 4 (E): CA 57.314 57.314 59.433 -2.119 RESID 4 (E): CB 27.989 27.989 29.148 -1.159 RESID 4 (E): H 8.161 8.161 7.899 0.262 RESID 5 (Q): HA 4.100 4.100 4.156 -0.056 RESID 5 (Q): CA 58.845 58.845 58.445 0.400 RESID 5 (Q): CB 29.325 29.325 28.862 0.463 RESID 5 (Q): H 8.299 8.299 7.944 0.355 RESID 6 (C): HA 4.946 4.946 4.862 0.084 RESID 6 (C): H 8.337 8.337 7.858 0.479 RESID 7 (C): HA 4.869 4.869 4.653 0.216 RESID 7 (C): CA 57.236 57.236 61.208 -3.972 RESID 7 (C): CB 38.994 38.994 28.029 10.965 RESID 7 (C): H 8.297 8.297 8.158 0.139 RESID 8 (T): N 122.151 122.151 114.960 7.191 RESID 8 (T): HA 4.087 4.087 4.312 -0.225 RESID 8 (T): CA 64.845 64.845 64.124 0.721 RESID 8 (T): CB 68.652 68.652 69.295 -0.643 RESID 8 (T): H 8.270 8.270 8.016 0.254 RESID 9 (S): HA 4.801 4.801 4.720 0.081 RESID 9 (S): CA 56.219 56.219 57.323 -1.104 RESID 9 (S): CB 64.263 64.263 65.924 -1.661 RESID 9 (S): H 7.471 7.471 7.648 -0.177 RESID 10 (I): N 119.738 119.738 119.402 0.336 RESID 10 (I): HA 4.378 4.378 4.208 0.170 RESID 10 (I): CA 60.082 60.082 60.505 -0.423 RESID 10 (I): CB 39.241 39.241 38.194 1.047 RESID 10 (I): H 7.857 7.857 8.282 -0.425 RESID 11 (C): H 9.732 9.732 7.975 1.757 RESID 12 (S): N 119.584 119.584 116.520 3.064 RESID 12 (S): HA 4.616 4.616 4.658 -0.042 RESID 12 (S): CA 56.713 56.713 57.425 -0.712 RESID 12 (S): CB 65.844 65.844 64.746 1.098 RESID 12 (S): H 8.788 8.788 8.654 0.134 RESID 13 (L): N 123.958 123.958 117.406 6.552 RESID 13 (L): HA 3.871 3.871 4.068 -0.197 RESID 13 (L): CA 58.502 58.502 57.253 1.249 RESID 13 (L): CB 41.333 41.333 41.006 0.327 RESID 13 (L): H 8.647 8.647 8.455 0.192 RESID 14 (Y): N 117.677 117.677 116.988 0.689 RESID 14 (Y): HA 4.176 4.176 4.189 -0.013 RESID 14 (Y): CA 60.217 60.217 60.898 -0.681 RESID 14 (Y): CB 37.838 37.838 37.497 0.341 RESID 14 (Y): H 7.509 7.509 7.094 0.415 RESID 15 (Q): N 120.146 120.146 117.896 2.250 RESID 15 (Q): HA 4.005 4.005 4.212 -0.207 RESID 15 (Q): CA 58.674 58.674 58.424 0.250 RESID 15 (Q): CB 29.196 29.196 28.983 0.213 RESID 15 (Q): H 7.576 7.576 7.593 -0.017 RESID 16 (L): N 122.310 122.310 120.918 1.392 RESID 16 (L): HA 4.191 4.191 4.195 -0.004 RESID 16 (L): CA 58.313 58.313 57.878 0.435 RESID 16 (L): CB 42.194 42.194 41.520 0.673 RESID 16 (L): H 8.116 8.116 8.148 -0.032 RESID 17 (E): N 116.342 116.342 118.990 -2.648 RESID 17 (E): HA 4.210 4.210 4.129 0.081 RESID 17 (E): CA 57.744 57.744 58.919 -1.175 RESID 17 (E): CB 27.748 27.748 28.774 -1.026 RESID 17 (E): H 8.099 8.099 8.053 0.046 RESID 18 (N): HA 4.501 4.501 4.530 -0.029 RESID 18 (N): CA 54.944 54.944 55.347 -0.403 RESID 18 (N): CB 38.593 38.593 38.399 0.194 RESID 18 (N): H 7.447 7.447 7.944 -0.497 RESID 19 (Y): N 118.955 118.955 117.022 1.933 RESID 19 (Y): HA 4.480 4.480 4.457 0.023 RESID 19 (Y): CA 59.210 59.210 59.893 -0.683 RESID 19 (Y): CB 38.297 38.297 38.631 -0.334 RESID 19 (Y): H 7.934 7.934 7.930 0.004 RESID 20 (C): N 118.333 118.333 120.017 -1.684 RESID 20 (C): HA 4.903 4.903 4.495 0.408 RESID 20 (C): CA 53.902 53.902 57.865 -3.963 RESID 20 (C): CB 36.186 36.186 24.674 11.512 RESID 20 (C): H 7.457 7.457 7.857 -0.400 N HA C CA CB H RESID 3 (V): 5.621 -0.096 ----- -0.209 0.518 0.040 RESID 4 (E): 6.098 0.269 ----- -2.119 -1.159 0.262 RESID 5 (Q): ----- -0.056 ----- 0.400 0.463 0.355 RESID 6 (C): ----- 0.084 ----- ----- ----- 0.479 RESID 7 (C): ----- 0.216 ----- -3.972 10.965 0.139 RESID 8 (T): 7.191 -0.225 ----- 0.721 -0.643 0.254 RESID 9 (S): ----- 0.081 ----- -1.104 -1.661 -0.177 RESID 10 (I): 0.336 0.170 ----- -0.423 1.047 -0.425 RESID 11 (C): ----- ----- ----- ----- ----- 1.757 RESID 12 (S): 3.064 -0.042 ----- -0.712 1.098 0.134 RESID 13 (L): 6.552 -0.197 ----- 1.249 0.327 0.192 RESID 14 (Y): 0.689 -0.013 ----- -0.681 0.341 0.415 RESID 15 (Q): 2.250 -0.207 ----- 0.250 0.213 -0.017 RESID 16 (L): 1.392 -0.004 ----- 0.435 0.673 -0.032 RESID 17 (E): -2.648 0.081 ----- -1.175 -1.026 0.046 RESID 18 (N): ----- -0.029 ----- -0.403 0.194 -0.497 RESID 19 (Y): 1.933 0.023 ----- -0.683 -0.334 0.004 RESID 20 (C): -1.684 0.408 ----- -3.963 11.512 -0.400 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 13 Average Difference: -2.417 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 18 Average Difference: -0.017 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 16 Average Difference: 0.774 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 4.070 ppm Count: 17 Average Difference: -1.065 +/- 4.049 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 19 Average Difference: -0.126 +/- 0.481 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.874 1.598 RESID 2 (I): HA 3.977 3.977 3.865 0.112 RESID 2 (I): CB 34.077 34.077 38.442 -4.365 RESID 2 (I): H 8.536 8.536 8.524 0.012 RESID 3 (V): N 125.510 125.510 119.610 5.900 RESID 3 (V): HA 3.685 3.685 4.011 -0.326 RESID 3 (V): CA 65.327 65.327 65.990 -0.663 RESID 3 (V): CB 32.064 32.064 31.206 0.858 RESID 3 (V): H 8.149 8.149 8.067 0.082 RESID 4 (E): N 125.884 125.884 119.735 6.149 RESID 4 (E): HA 4.275 4.275 3.987 0.288 RESID 4 (E): CA 57.314 57.314 59.821 -2.506 RESID 4 (E): CB 27.989 27.989 29.088 -1.099 RESID 4 (E): H 8.161 8.161 7.875 0.286 RESID 5 (Q): HA 4.100 4.100 4.071 0.029 RESID 5 (Q): CA 58.845 58.845 58.990 -0.145 RESID 5 (Q): CB 29.325 29.325 28.845 0.480 RESID 5 (Q): H 8.299 8.299 7.869 0.430 RESID 6 (C): HA 4.946 4.946 4.442 0.504 RESID 6 (C): H 8.337 8.337 7.844 0.493 RESID 7 (C): HA 4.869 4.869 4.311 0.558 RESID 7 (C): CA 57.236 57.236 61.442 -4.206 RESID 7 (C): CB 38.994 38.994 27.052 11.941 RESID 7 (C): H 8.297 8.297 8.263 0.034 RESID 8 (T): N 122.151 122.151 113.704 8.447 RESID 8 (T): HA 4.087 4.087 4.347 -0.260 RESID 8 (T): CA 64.845 64.845 64.004 0.841 RESID 8 (T): CB 68.652 68.652 69.490 -0.838 RESID 8 (T): H 8.270 8.270 8.352 -0.082 RESID 9 (S): HA 4.801 4.801 4.677 0.124 RESID 9 (S): CA 56.219 56.219 57.036 -0.817 RESID 9 (S): CB 64.263 64.263 65.974 -1.711 RESID 9 (S): H 7.471 7.471 7.566 -0.095 RESID 10 (I): N 119.738 119.738 122.472 -2.734 RESID 10 (I): HA 4.378 4.378 4.195 0.183 RESID 10 (I): CA 60.082 60.082 60.572 -0.490 RESID 10 (I): CB 39.241 39.241 37.213 2.028 RESID 10 (I): H 7.857 7.857 8.275 -0.418 RESID 11 (C): H 9.732 9.732 8.403 1.329 RESID 12 (S): N 119.584 119.584 118.333 1.251 RESID 12 (S): HA 4.616 4.616 4.598 0.018 RESID 12 (S): CA 56.713 56.713 57.196 -0.483 RESID 12 (S): CB 65.844 65.844 64.489 1.355 RESID 12 (S): H 8.788 8.788 8.410 0.378 RESID 13 (L): N 123.958 123.958 117.188 6.770 RESID 13 (L): HA 3.871 3.871 4.085 -0.214 RESID 13 (L): CA 58.502 58.502 57.267 1.235 RESID 13 (L): CB 41.333 41.333 40.996 0.337 RESID 13 (L): H 8.647 8.647 8.453 0.194 RESID 14 (Y): N 117.677 117.677 117.165 0.512 RESID 14 (Y): HA 4.176 4.176 4.690 -0.514 RESID 14 (Y): CA 60.217 60.217 60.152 0.065 RESID 14 (Y): CB 37.838 37.838 37.488 0.350 RESID 14 (Y): H 7.509 7.509 7.135 0.374 RESID 15 (Q): N 120.146 120.146 118.152 1.994 RESID 15 (Q): HA 4.005 4.005 4.188 -0.183 RESID 15 (Q): CA 58.674 58.674 58.585 0.089 RESID 15 (Q): CB 29.196 29.196 28.806 0.390 RESID 15 (Q): H 7.576 7.576 7.652 -0.076 RESID 16 (L): N 122.310 122.310 120.958 1.352 RESID 16 (L): HA 4.191 4.191 4.275 -0.084 RESID 16 (L): CA 58.313 58.313 57.782 0.531 RESID 16 (L): CB 42.194 42.194 41.732 0.462 RESID 16 (L): H 8.116 8.116 8.175 -0.059 RESID 17 (E): N 116.342 116.342 119.368 -3.026 RESID 17 (E): HA 4.210 4.210 4.061 0.149 RESID 17 (E): CA 57.744 57.744 59.283 -1.539 RESID 17 (E): CB 27.748 27.748 29.221 -1.473 RESID 17 (E): H 8.099 8.099 8.241 -0.142 RESID 18 (N): HA 4.501 4.501 4.538 -0.037 RESID 18 (N): CA 54.944 54.944 55.733 -0.789 RESID 18 (N): CB 38.593 38.593 38.257 0.336 RESID 18 (N): H 7.447 7.447 7.823 -0.376 RESID 19 (Y): N 118.955 118.955 119.979 -1.024 RESID 19 (Y): HA 4.480 4.480 4.382 0.098 RESID 19 (Y): CA 59.210 59.210 60.878 -1.668 RESID 19 (Y): CB 38.297 38.297 38.591 -0.294 RESID 19 (Y): H 7.934 7.934 8.196 -0.262 RESID 20 (C): N 118.333 118.333 114.357 3.976 RESID 20 (C): HA 4.903 4.903 4.891 0.012 RESID 20 (C): CA 53.902 53.902 56.550 -2.648 RESID 20 (C): CB 36.186 36.186 27.422 8.764 RESID 20 (C): H 7.457 7.457 7.940 -0.483 N HA C CA CB H RESID 3 (V): 5.900 -0.326 ----- -0.663 0.858 0.082 RESID 4 (E): 6.149 0.288 ----- -2.506 -1.099 0.286 RESID 5 (Q): ----- 0.029 ----- -0.145 0.480 0.430 RESID 6 (C): ----- 0.504 ----- ----- ----- 0.493 RESID 7 (C): ----- 0.558 ----- -4.206 11.941 0.034 RESID 8 (T): 8.447 -0.260 ----- 0.841 -0.838 -0.082 RESID 9 (S): ----- 0.124 ----- -0.817 -1.711 -0.095 RESID 10 (I): -2.734 0.183 ----- -0.490 2.028 -0.418 RESID 11 (C): ----- ----- ----- ----- ----- 1.329 RESID 12 (S): 1.251 0.018 ----- -0.483 1.355 0.378 RESID 13 (L): 6.770 -0.214 ----- 1.235 0.337 0.194 RESID 14 (Y): 0.512 -0.514 ----- 0.065 0.350 0.374 RESID 15 (Q): 1.994 -0.183 ----- 0.089 0.390 -0.076 RESID 16 (L): 1.352 -0.084 ----- 0.531 0.462 -0.059 RESID 17 (E): -3.026 0.149 ----- -1.539 -1.473 -0.142 RESID 18 (N): ----- -0.037 ----- -0.789 0.336 -0.376 RESID 19 (Y): -1.024 0.098 ----- -1.668 -0.294 -0.262 RESID 20 (C): 3.976 0.012 ----- -2.648 8.764 -0.483 DATA CS_STAT_INFO N RMS: 4.238 ppm Count: 13 Average Difference: -2.397 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 18 Average Difference: -0.025 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.599 ppm Count: 16 Average Difference: 0.824 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 3.859 ppm Count: 17 Average Difference: -1.031 +/- 3.834 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 19 Average Difference: -0.085 +/- 0.417 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.527 0.945 RESID 2 (I): HA 3.977 3.977 3.916 0.061 RESID 2 (I): CB 34.077 34.077 38.463 -4.386 RESID 2 (I): H 8.536 8.536 8.484 0.052 RESID 3 (V): N 125.510 125.510 119.787 5.723 RESID 3 (V): HA 3.685 3.685 3.973 -0.288 RESID 3 (V): CA 65.327 65.327 65.406 -0.079 RESID 3 (V): CB 32.064 32.064 31.209 0.855 RESID 3 (V): H 8.149 8.149 7.907 0.242 RESID 4 (E): N 125.884 125.884 119.457 6.427 RESID 4 (E): HA 4.275 4.275 4.008 0.267 RESID 4 (E): CA 57.314 57.314 60.312 -2.998 RESID 4 (E): CB 27.989 27.989 29.443 -1.454 RESID 4 (E): H 8.161 8.161 8.677 -0.516 RESID 5 (Q): HA 4.100 4.100 4.073 0.027 RESID 5 (Q): CA 58.845 58.845 58.946 -0.101 RESID 5 (Q): CB 29.325 29.325 28.770 0.555 RESID 5 (Q): H 8.299 8.299 8.373 -0.074 RESID 6 (C): HA 4.946 4.946 4.404 0.542 RESID 6 (C): H 8.337 8.337 7.965 0.372 RESID 7 (C): HA 4.869 4.869 4.263 0.606 RESID 7 (C): CA 57.236 57.236 61.607 -4.371 RESID 7 (C): CB 38.994 38.994 26.921 12.073 RESID 7 (C): H 8.297 8.297 8.459 -0.162 RESID 8 (T): N 122.151 122.151 112.287 9.864 RESID 8 (T): HA 4.087 4.087 4.261 -0.174 RESID 8 (T): CA 64.845 64.845 63.899 0.946 RESID 8 (T): CB 68.652 68.652 69.199 -0.547 RESID 8 (T): H 8.270 8.270 8.148 0.122 RESID 9 (S): HA 4.801 4.801 4.701 0.100 RESID 9 (S): CA 56.219 56.219 56.753 -0.534 RESID 9 (S): CB 64.263 64.263 64.976 -0.713 RESID 9 (S): H 7.471 7.471 7.945 -0.474 RESID 10 (I): N 119.738 119.738 122.196 -2.458 RESID 10 (I): HA 4.378 4.378 4.207 0.171 RESID 10 (I): CA 60.082 60.082 60.465 -0.383 RESID 10 (I): CB 39.241 39.241 36.896 2.345 RESID 10 (I): H 7.857 7.857 8.265 -0.408 RESID 11 (C): H 9.732 9.732 8.792 0.940 RESID 12 (S): N 119.584 119.584 120.874 -1.290 RESID 12 (S): HA 4.616 4.616 4.655 -0.039 RESID 12 (S): CA 56.713 56.713 57.377 -0.664 RESID 12 (S): CB 65.844 65.844 64.539 1.305 RESID 12 (S): H 8.788 8.788 8.618 0.170 RESID 13 (L): N 123.958 123.958 117.730 6.228 RESID 13 (L): HA 3.871 3.871 4.047 -0.176 RESID 13 (L): CA 58.502 58.502 57.439 1.063 RESID 13 (L): CB 41.333 41.333 40.922 0.411 RESID 13 (L): H 8.647 8.647 8.496 0.151 RESID 14 (Y): N 117.677 117.677 117.365 0.312 RESID 14 (Y): HA 4.176 4.176 4.212 -0.036 RESID 14 (Y): CA 60.217 60.217 61.360 -1.143 RESID 14 (Y): CB 37.838 37.838 37.626 0.212 RESID 14 (Y): H 7.509 7.509 7.178 0.331 RESID 15 (Q): N 120.146 120.146 117.836 2.310 RESID 15 (Q): HA 4.005 4.005 4.172 -0.167 RESID 15 (Q): CA 58.674 58.674 58.302 0.372 RESID 15 (Q): CB 29.196 29.196 28.602 0.594 RESID 15 (Q): H 7.576 7.576 7.643 -0.067 RESID 16 (L): N 122.310 122.310 120.758 1.552 RESID 16 (L): HA 4.191 4.191 4.328 -0.137 RESID 16 (L): CA 58.313 58.313 57.872 0.441 RESID 16 (L): CB 42.194 42.194 41.618 0.576 RESID 16 (L): H 8.116 8.116 8.418 -0.302 RESID 17 (E): N 116.342 116.342 118.882 -2.540 RESID 17 (E): HA 4.210 4.210 4.099 0.111 RESID 17 (E): CA 57.744 57.744 59.129 -1.385 RESID 17 (E): CB 27.748 27.748 28.781 -1.033 RESID 17 (E): H 8.099 8.099 8.208 -0.109 RESID 18 (N): HA 4.501 4.501 4.498 0.003 RESID 18 (N): CA 54.944 54.944 55.255 -0.311 RESID 18 (N): CB 38.593 38.593 38.270 0.323 RESID 18 (N): H 7.447 7.447 7.860 -0.413 RESID 19 (Y): N 118.955 118.955 116.630 2.325 RESID 19 (Y): HA 4.480 4.480 4.401 0.079 RESID 19 (Y): CA 59.210 59.210 60.151 -0.941 RESID 19 (Y): CB 38.297 38.297 38.793 -0.496 RESID 19 (Y): H 7.934 7.934 7.768 0.166 RESID 20 (C): N 118.333 118.333 119.116 -0.783 RESID 20 (C): HA 4.903 4.903 4.530 0.373 RESID 20 (C): CA 53.902 53.902 58.116 -4.214 RESID 20 (C): CB 36.186 36.186 24.641 11.545 RESID 20 (C): H 7.457 7.457 7.713 -0.256 N HA C CA CB H RESID 3 (V): 5.723 -0.288 ----- -0.079 0.855 0.242 RESID 4 (E): 6.427 0.267 ----- -2.998 -1.454 -0.516 RESID 5 (Q): ----- 0.027 ----- -0.101 0.555 -0.074 RESID 6 (C): ----- 0.542 ----- ----- ----- 0.372 RESID 7 (C): ----- 0.606 ----- -4.371 12.073 -0.162 RESID 8 (T): 9.864 -0.174 ----- 0.946 -0.547 0.122 RESID 9 (S): ----- 0.100 ----- -0.534 -0.713 -0.474 RESID 10 (I): -2.458 0.171 ----- -0.383 2.345 -0.408 RESID 11 (C): ----- ----- ----- ----- ----- 0.940 RESID 12 (S): -1.290 -0.039 ----- -0.664 1.305 0.170 RESID 13 (L): 6.228 -0.176 ----- 1.063 0.411 0.151 RESID 14 (Y): 0.312 -0.036 ----- -1.143 0.212 0.331 RESID 15 (Q): 2.310 -0.167 ----- 0.372 0.594 -0.067 RESID 16 (L): 1.552 -0.137 ----- 0.441 0.576 -0.302 RESID 17 (E): -2.540 0.111 ----- -1.385 -1.033 -0.109 RESID 18 (N): ----- 0.003 ----- -0.311 0.323 -0.413 RESID 19 (Y): 2.325 0.079 ----- -0.941 -0.496 0.166 RESID 20 (C): -0.783 0.373 ----- -4.214 11.545 -0.256 DATA CS_STAT_INFO N RMS: 4.288 ppm Count: 13 Average Difference: -2.201 +/- 3.830 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 18 Average Difference: -0.073 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.825 ppm Count: 16 Average Difference: 0.894 +/- 1.644 ppm DATA CS_STAT_INFO CB RMS: 4.282 ppm Count: 17 Average Difference: -1.304 +/- 4.205 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 19 Average Difference: 0.012 +/- 0.359 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 123.174 0.298 RESID 2 (I): HA 3.977 3.977 4.003 -0.026 RESID 2 (I): CB 34.077 34.077 38.475 -4.398 RESID 2 (I): H 8.536 8.536 8.622 -0.086 RESID 3 (V): N 125.510 125.510 120.107 5.403 RESID 3 (V): HA 3.685 3.685 4.024 -0.339 RESID 3 (V): CA 65.327 65.327 65.419 -0.092 RESID 3 (V): CB 32.064 32.064 31.905 0.159 RESID 3 (V): H 8.149 8.149 8.183 -0.034 RESID 4 (E): N 125.884 125.884 119.508 6.376 RESID 4 (E): HA 4.275 4.275 3.962 0.313 RESID 4 (E): CA 57.314 57.314 59.739 -2.425 RESID 4 (E): CB 27.989 27.989 29.310 -1.321 RESID 4 (E): H 8.161 8.161 7.718 0.443 RESID 5 (Q): HA 4.100 4.100 4.112 -0.012 RESID 5 (Q): CA 58.845 58.845 58.692 0.153 RESID 5 (Q): CB 29.325 29.325 28.711 0.614 RESID 5 (Q): H 8.299 8.299 7.960 0.339 RESID 6 (C): HA 4.946 4.946 4.571 0.375 RESID 6 (C): H 8.337 8.337 7.688 0.649 RESID 7 (C): HA 4.869 4.869 4.336 0.533 RESID 7 (C): CA 57.236 57.236 61.324 -4.088 RESID 7 (C): CB 38.994 38.994 26.970 12.024 RESID 7 (C): H 8.297 8.297 8.312 -0.015 RESID 8 (T): N 122.151 122.151 113.496 8.655 RESID 8 (T): HA 4.087 4.087 4.356 -0.269 RESID 8 (T): CA 64.845 64.845 64.231 0.614 RESID 8 (T): CB 68.652 68.652 69.139 -0.487 RESID 8 (T): H 8.270 8.270 8.121 0.149 RESID 9 (S): HA 4.801 4.801 4.733 0.068 RESID 9 (S): CA 56.219 56.219 56.856 -0.637 RESID 9 (S): CB 64.263 64.263 65.875 -1.612 RESID 9 (S): H 7.471 7.471 7.368 0.103 RESID 10 (I): N 119.738 119.738 122.034 -2.296 RESID 10 (I): HA 4.378 4.378 4.304 0.074 RESID 10 (I): CA 60.082 60.082 60.180 -0.098 RESID 10 (I): CB 39.241 39.241 38.558 0.683 RESID 10 (I): H 7.857 7.857 8.295 -0.438 RESID 11 (C): H 9.732 9.732 8.612 1.120 RESID 12 (S): N 119.584 119.584 117.891 1.693 RESID 12 (S): HA 4.616 4.616 4.598 0.018 RESID 12 (S): CA 56.713 56.713 57.211 -0.498 RESID 12 (S): CB 65.844 65.844 64.723 1.121 RESID 12 (S): H 8.788 8.788 8.519 0.269 RESID 13 (L): N 123.958 123.958 117.562 6.396 RESID 13 (L): HA 3.871 3.871 4.092 -0.221 RESID 13 (L): CA 58.502 58.502 57.319 1.183 RESID 13 (L): CB 41.333 41.333 40.905 0.428 RESID 13 (L): H 8.647 8.647 8.446 0.201 RESID 14 (Y): N 117.677 117.677 116.956 0.721 RESID 14 (Y): HA 4.176 4.176 4.650 -0.474 RESID 14 (Y): CA 60.217 60.217 60.100 0.117 RESID 14 (Y): CB 37.838 37.838 37.410 0.428 RESID 14 (Y): H 7.509 7.509 7.086 0.423 RESID 15 (Q): N 120.146 120.146 118.074 2.072 RESID 15 (Q): HA 4.005 4.005 4.153 -0.148 RESID 15 (Q): CA 58.674 58.674 58.576 0.098 RESID 15 (Q): CB 29.196 29.196 28.877 0.319 RESID 15 (Q): H 7.576 7.576 7.569 0.007 RESID 16 (L): N 122.310 122.310 120.983 1.327 RESID 16 (L): HA 4.191 4.191 4.285 -0.094 RESID 16 (L): CA 58.313 58.313 58.026 0.287 RESID 16 (L): CB 42.194 42.194 41.704 0.490 RESID 16 (L): H 8.116 8.116 8.297 -0.181 RESID 17 (E): N 116.342 116.342 118.937 -2.595 RESID 17 (E): HA 4.210 4.210 4.054 0.156 RESID 17 (E): CA 57.744 57.744 59.319 -1.575 RESID 17 (E): CB 27.748 27.748 29.140 -1.392 RESID 17 (E): H 8.099 8.099 8.155 -0.056 RESID 18 (N): HA 4.501 4.501 4.531 -0.030 RESID 18 (N): CA 54.944 54.944 55.716 -0.772 RESID 18 (N): CB 38.593 38.593 38.272 0.321 RESID 18 (N): H 7.447 7.447 7.924 -0.477 RESID 19 (Y): N 118.955 118.955 118.804 0.151 RESID 19 (Y): HA 4.480 4.480 4.428 0.052 RESID 19 (Y): CA 59.210 59.210 60.566 -1.355 RESID 19 (Y): CB 38.297 38.297 37.933 0.364 RESID 19 (Y): H 7.934 7.934 8.189 -0.255 RESID 20 (C): N 118.333 118.333 118.354 -0.021 RESID 20 (C): HA 4.903 4.903 4.731 0.172 RESID 20 (C): CA 53.902 53.902 58.616 -4.714 RESID 20 (C): CB 36.186 36.186 26.624 9.562 RESID 20 (C): H 7.457 7.457 7.917 -0.460 N HA C CA CB H RESID 3 (V): 5.403 -0.339 ----- -0.092 0.159 -0.034 RESID 4 (E): 6.376 0.313 ----- -2.425 -1.321 0.443 RESID 5 (Q): ----- -0.012 ----- 0.153 0.614 0.339 RESID 6 (C): ----- 0.375 ----- ----- ----- 0.649 RESID 7 (C): ----- 0.533 ----- -4.088 12.024 -0.015 RESID 8 (T): 8.655 -0.269 ----- 0.614 -0.487 0.149 RESID 9 (S): ----- 0.068 ----- -0.637 -1.612 0.103 RESID 10 (I): -2.296 0.074 ----- -0.098 0.683 -0.438 RESID 11 (C): ----- ----- ----- ----- ----- 1.120 RESID 12 (S): 1.693 0.018 ----- -0.498 1.121 0.269 RESID 13 (L): 6.396 -0.221 ----- 1.183 0.428 0.201 RESID 14 (Y): 0.721 -0.474 ----- 0.117 0.428 0.423 RESID 15 (Q): 2.072 -0.148 ----- 0.098 0.319 0.007 RESID 16 (L): 1.327 -0.094 ----- 0.287 0.490 -0.181 RESID 17 (E): -2.595 0.156 ----- -1.575 -1.392 -0.056 RESID 18 (N): ----- -0.030 ----- -0.772 0.321 -0.477 RESID 19 (Y): 0.151 0.052 ----- -1.355 0.364 -0.255 RESID 20 (C): -0.021 0.172 ----- -4.714 9.562 -0.460 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 13 Average Difference: -2.168 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 18 Average Difference: -0.008 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.808 ppm Count: 16 Average Difference: 0.863 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 3.948 ppm Count: 17 Average Difference: -1.018 +/- 3.932 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 19 Average Difference: -0.089 +/- 0.401 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.863 1.609 RESID 2 (I): HA 3.977 3.977 3.897 0.080 RESID 2 (I): CB 34.077 34.077 38.385 -4.308 RESID 2 (I): H 8.536 8.536 8.609 -0.073 RESID 3 (V): N 125.510 125.510 119.292 6.218 RESID 3 (V): HA 3.685 3.685 3.857 -0.172 RESID 3 (V): CA 65.327 65.327 66.015 -0.688 RESID 3 (V): CB 32.064 32.064 31.641 0.423 RESID 3 (V): H 8.149 8.149 7.953 0.196 RESID 4 (E): N 125.884 125.884 119.580 6.304 RESID 4 (E): HA 4.275 4.275 4.043 0.232 RESID 4 (E): CA 57.314 57.314 59.954 -2.640 RESID 4 (E): CB 27.989 27.989 28.918 -0.929 RESID 4 (E): H 8.161 8.161 7.885 0.276 RESID 5 (Q): HA 4.100 4.100 4.074 0.026 RESID 5 (Q): CA 58.845 58.845 59.371 -0.526 RESID 5 (Q): CB 29.325 29.325 28.757 0.568 RESID 5 (Q): H 8.299 8.299 8.247 0.052 RESID 6 (C): HA 4.946 4.946 4.558 0.388 RESID 6 (C): H 8.337 8.337 8.075 0.262 RESID 7 (C): HA 4.869 4.869 4.291 0.578 RESID 7 (C): CA 57.236 57.236 61.512 -4.276 RESID 7 (C): CB 38.994 38.994 27.387 11.607 RESID 7 (C): H 8.297 8.297 8.366 -0.069 RESID 8 (T): N 122.151 122.151 113.075 9.076 RESID 8 (T): HA 4.087 4.087 4.300 -0.213 RESID 8 (T): CA 64.845 64.845 63.304 1.541 RESID 8 (T): CB 68.652 68.652 68.941 -0.289 RESID 8 (T): H 8.270 8.270 8.548 -0.278 RESID 9 (S): HA 4.801 4.801 4.665 0.136 RESID 9 (S): CA 56.219 56.219 56.697 -0.478 RESID 9 (S): CB 64.263 64.263 65.142 -0.879 RESID 9 (S): H 7.471 7.471 7.758 -0.287 RESID 10 (I): N 119.738 119.738 121.264 -1.526 RESID 10 (I): HA 4.378 4.378 4.178 0.200 RESID 10 (I): CA 60.082 60.082 60.685 -0.603 RESID 10 (I): CB 39.241 39.241 37.241 2.000 RESID 10 (I): H 7.857 7.857 8.204 -0.347 RESID 11 (C): H 9.732 9.732 8.732 1.000 RESID 12 (S): N 119.584 119.584 121.145 -1.561 RESID 12 (S): HA 4.616 4.616 4.594 0.022 RESID 12 (S): CA 56.713 56.713 57.284 -0.571 RESID 12 (S): CB 65.844 65.844 64.607 1.237 RESID 12 (S): H 8.788 8.788 8.465 0.323 RESID 13 (L): N 123.958 123.958 117.548 6.410 RESID 13 (L): HA 3.871 3.871 4.028 -0.157 RESID 13 (L): CA 58.502 58.502 57.403 1.099 RESID 13 (L): CB 41.333 41.333 40.945 0.388 RESID 13 (L): H 8.647 8.647 8.439 0.208 RESID 14 (Y): N 117.677 117.677 116.176 1.501 RESID 14 (Y): HA 4.176 4.176 4.644 -0.468 RESID 14 (Y): CA 60.217 60.217 60.101 0.116 RESID 14 (Y): CB 37.838 37.838 37.478 0.360 RESID 14 (Y): H 7.509 7.509 7.139 0.370 RESID 15 (Q): N 120.146 120.146 117.586 2.560 RESID 15 (Q): HA 4.005 4.005 4.192 -0.187 RESID 15 (Q): CA 58.674 58.674 58.499 0.175 RESID 15 (Q): CB 29.196 29.196 28.997 0.199 RESID 15 (Q): H 7.576 7.576 7.669 -0.093 RESID 16 (L): N 122.310 122.310 120.833 1.477 RESID 16 (L): HA 4.191 4.191 4.324 -0.133 RESID 16 (L): CA 58.313 58.313 57.782 0.531 RESID 16 (L): CB 42.194 42.194 41.675 0.519 RESID 16 (L): H 8.116 8.116 8.151 -0.035 RESID 17 (E): N 116.342 116.342 119.192 -2.850 RESID 17 (E): HA 4.210 4.210 4.054 0.156 RESID 17 (E): CA 57.744 57.744 59.324 -1.580 RESID 17 (E): CB 27.748 27.748 29.101 -1.353 RESID 17 (E): H 8.099 8.099 8.115 -0.016 RESID 18 (N): HA 4.501 4.501 4.591 -0.090 RESID 18 (N): CA 54.944 54.944 55.598 -0.654 RESID 18 (N): CB 38.593 38.593 38.442 0.151 RESID 18 (N): H 7.447 7.447 7.811 -0.364 RESID 19 (Y): N 118.955 118.955 117.092 1.863 RESID 19 (Y): HA 4.480 4.480 4.418 0.062 RESID 19 (Y): CA 59.210 59.210 59.161 0.049 RESID 19 (Y): CB 38.297 38.297 38.258 0.039 RESID 19 (Y): H 7.934 7.934 7.900 0.034 RESID 20 (C): N 118.333 118.333 120.078 -1.745 RESID 20 (C): HA 4.903 4.903 4.464 0.439 RESID 20 (C): CA 53.902 53.902 59.454 -5.552 RESID 20 (C): CB 36.186 36.186 26.505 9.681 RESID 20 (C): H 7.457 7.457 7.746 -0.289 N HA C CA CB H RESID 3 (V): 6.218 -0.172 ----- -0.688 0.423 0.196 RESID 4 (E): 6.304 0.232 ----- -2.640 -0.929 0.276 RESID 5 (Q): ----- 0.026 ----- -0.526 0.568 0.052 RESID 6 (C): ----- 0.388 ----- ----- ----- 0.262 RESID 7 (C): ----- 0.578 ----- -4.276 11.607 -0.069 RESID 8 (T): 9.076 -0.213 ----- 1.541 -0.289 -0.278 RESID 9 (S): ----- 0.136 ----- -0.478 -0.879 -0.287 RESID 10 (I): -1.526 0.200 ----- -0.603 2.000 -0.347 RESID 11 (C): ----- ----- ----- ----- ----- 1.000 RESID 12 (S): -1.561 0.022 ----- -0.571 1.237 0.323 RESID 13 (L): 6.410 -0.157 ----- 1.099 0.388 0.208 RESID 14 (Y): 1.501 -0.468 ----- 0.116 0.360 0.370 RESID 15 (Q): 2.560 -0.187 ----- 0.175 0.199 -0.093 RESID 16 (L): 1.477 -0.133 ----- 0.531 0.519 -0.035 RESID 17 (E): -2.850 0.156 ----- -1.580 -1.353 -0.016 RESID 18 (N): ----- -0.090 ----- -0.654 0.151 -0.364 RESID 19 (Y): 1.863 0.062 ----- 0.049 0.039 0.034 RESID 20 (C): -1.745 0.439 ----- -5.552 9.681 -0.289 DATA CS_STAT_INFO N RMS: 4.250 ppm Count: 13 Average Difference: -2.257 +/- 3.749 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 18 Average Difference: -0.050 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.009 ppm Count: 16 Average Difference: 0.879 +/- 1.866 ppm DATA CS_STAT_INFO CB RMS: 3.890 ppm Count: 17 Average Difference: -1.142 +/- 3.833 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 19 Average Difference: -0.046 +/- 0.329 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.932 1.540 RESID 2 (I): HA 3.977 3.977 3.759 0.218 RESID 2 (I): CB 34.077 34.077 38.405 -4.328 RESID 2 (I): H 8.536 8.536 8.520 0.016 RESID 3 (V): N 125.510 125.510 120.475 5.035 RESID 3 (V): HA 3.685 3.685 4.014 -0.329 RESID 3 (V): CA 65.327 65.327 65.284 0.043 RESID 3 (V): CB 32.064 32.064 31.493 0.571 RESID 3 (V): H 8.149 8.149 8.037 0.112 RESID 4 (E): N 125.884 125.884 119.785 6.099 RESID 4 (E): HA 4.275 4.275 4.021 0.254 RESID 4 (E): CA 57.314 57.314 59.880 -2.566 RESID 4 (E): CB 27.989 27.989 29.506 -1.517 RESID 4 (E): H 8.161 8.161 8.363 -0.202 RESID 5 (Q): HA 4.100 4.100 4.112 -0.012 RESID 5 (Q): CA 58.845 58.845 59.699 -0.854 RESID 5 (Q): CB 29.325 29.325 28.785 0.540 RESID 5 (Q): H 8.299 8.299 8.288 0.011 RESID 6 (C): HA 4.946 4.946 4.451 0.495 RESID 6 (C): H 8.337 8.337 7.940 0.397 RESID 7 (C): HA 4.869 4.869 4.355 0.514 RESID 7 (C): CA 57.236 57.236 61.760 -4.524 RESID 7 (C): CB 38.994 38.994 26.911 12.083 RESID 7 (C): H 8.297 8.297 8.180 0.117 RESID 8 (T): N 122.151 122.151 114.878 7.273 RESID 8 (T): HA 4.087 4.087 4.288 -0.201 RESID 8 (T): CA 64.845 64.845 64.145 0.700 RESID 8 (T): CB 68.652 68.652 69.406 -0.754 RESID 8 (T): H 8.270 8.270 8.318 -0.048 RESID 9 (S): HA 4.801 4.801 4.688 0.113 RESID 9 (S): CA 56.219 56.219 56.986 -0.767 RESID 9 (S): CB 64.263 64.263 66.115 -1.852 RESID 9 (S): H 7.471 7.471 7.763 -0.292 RESID 10 (I): N 119.738 119.738 122.031 -2.293 RESID 10 (I): HA 4.378 4.378 4.206 0.172 RESID 10 (I): CA 60.082 60.082 60.365 -0.283 RESID 10 (I): CB 39.241 39.241 38.446 0.796 RESID 10 (I): H 7.857 7.857 8.355 -0.498 RESID 11 (C): H 9.732 9.732 8.902 0.830 RESID 12 (S): N 119.584 119.584 121.013 -1.429 RESID 12 (S): HA 4.616 4.616 4.551 0.065 RESID 12 (S): CA 56.713 56.713 57.425 -0.711 RESID 12 (S): CB 65.844 65.844 64.397 1.447 RESID 12 (S): H 8.788 8.788 8.569 0.219 RESID 13 (L): N 123.958 123.958 119.096 4.862 RESID 13 (L): HA 3.871 3.871 4.017 -0.146 RESID 13 (L): CA 58.502 58.502 57.611 0.891 RESID 13 (L): CB 41.333 41.333 40.662 0.671 RESID 13 (L): H 8.647 8.647 8.506 0.141 RESID 14 (Y): N 117.677 117.677 116.524 1.153 RESID 14 (Y): HA 4.176 4.176 4.700 -0.524 RESID 14 (Y): CA 60.217 60.217 59.713 0.504 RESID 14 (Y): CB 37.838 37.838 37.359 0.479 RESID 14 (Y): H 7.509 7.509 7.336 0.173 RESID 15 (Q): N 120.146 120.146 117.424 2.722 RESID 15 (Q): HA 4.005 4.005 4.207 -0.202 RESID 15 (Q): CA 58.674 58.674 58.113 0.561 RESID 15 (Q): CB 29.196 29.196 28.828 0.368 RESID 15 (Q): H 7.576 7.576 7.599 -0.023 RESID 16 (L): N 122.310 122.310 120.741 1.569 RESID 16 (L): HA 4.191 4.191 4.268 -0.077 RESID 16 (L): CA 58.313 58.313 57.857 0.456 RESID 16 (L): CB 42.194 42.194 41.526 0.668 RESID 16 (L): H 8.116 8.116 8.507 -0.391 RESID 17 (E): N 116.342 116.342 119.544 -3.202 RESID 17 (E): HA 4.210 4.210 4.094 0.116 RESID 17 (E): CA 57.744 57.744 59.089 -1.345 RESID 17 (E): CB 27.748 27.748 29.114 -1.366 RESID 17 (E): H 8.099 8.099 8.126 -0.027 RESID 18 (N): HA 4.501 4.501 4.503 -0.002 RESID 18 (N): CA 54.944 54.944 55.757 -0.813 RESID 18 (N): CB 38.593 38.593 38.417 0.176 RESID 18 (N): H 7.447 7.447 7.842 -0.395 RESID 19 (Y): N 118.955 118.955 117.814 1.141 RESID 19 (Y): HA 4.480 4.480 4.458 0.022 RESID 19 (Y): CA 59.210 59.210 59.672 -0.462 RESID 19 (Y): CB 38.297 38.297 38.761 -0.464 RESID 19 (Y): H 7.934 7.934 7.971 -0.037 RESID 20 (C): N 118.333 118.333 120.624 -2.291 RESID 20 (C): HA 4.903 4.903 4.452 0.451 RESID 20 (C): CA 53.902 53.902 58.062 -4.160 RESID 20 (C): CB 36.186 36.186 24.628 11.558 RESID 20 (C): H 7.457 7.457 7.878 -0.421 N HA C CA CB H RESID 3 (V): 5.035 -0.329 ----- 0.043 0.571 0.112 RESID 4 (E): 6.099 0.254 ----- -2.566 -1.517 -0.202 RESID 5 (Q): ----- -0.012 ----- -0.854 0.540 0.011 RESID 6 (C): ----- 0.495 ----- ----- ----- 0.397 RESID 7 (C): ----- 0.514 ----- -4.524 12.083 0.117 RESID 8 (T): 7.273 -0.201 ----- 0.700 -0.754 -0.048 RESID 9 (S): ----- 0.113 ----- -0.767 -1.852 -0.292 RESID 10 (I): -2.293 0.172 ----- -0.283 0.796 -0.498 RESID 11 (C): ----- ----- ----- ----- ----- 0.830 RESID 12 (S): -1.429 0.065 ----- -0.711 1.447 0.219 RESID 13 (L): 4.862 -0.146 ----- 0.891 0.671 0.141 RESID 14 (Y): 1.153 -0.524 ----- 0.504 0.479 0.173 RESID 15 (Q): 2.722 -0.202 ----- 0.561 0.368 -0.023 RESID 16 (L): 1.569 -0.077 ----- 0.456 0.668 -0.391 RESID 17 (E): -3.202 0.116 ----- -1.345 -1.366 -0.027 RESID 18 (N): ----- -0.002 ----- -0.813 0.176 -0.395 RESID 19 (Y): 1.141 0.022 ----- -0.462 -0.464 -0.037 RESID 20 (C): -2.291 0.451 ----- -4.160 11.558 -0.421 DATA CS_STAT_INFO N RMS: 3.687 ppm Count: 13 Average Difference: -1.706 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 18 Average Difference: -0.052 +/- 0.279 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: 1.785 ppm Count: 16 Average Difference: 0.833 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 4.280 ppm Count: 17 Average Difference: -1.122 +/- 4.257 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 19 Average Difference: 0.017 +/- 0.319 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.895 2.577 RESID 2 (I): HA 3.977 3.977 3.858 0.119 RESID 2 (I): CB 34.077 34.077 38.453 -4.376 RESID 2 (I): H 8.536 8.536 8.298 0.238 RESID 3 (V): N 125.510 125.510 119.818 5.692 RESID 3 (V): HA 3.685 3.685 3.923 -0.238 RESID 3 (V): CA 65.327 65.327 64.739 0.588 RESID 3 (V): CB 32.064 32.064 31.739 0.325 RESID 3 (V): H 8.149 8.149 8.043 0.106 RESID 4 (E): N 125.884 125.884 119.278 6.606 RESID 4 (E): HA 4.275 4.275 3.948 0.327 RESID 4 (E): CA 57.314 57.314 59.594 -2.280 RESID 4 (E): CB 27.989 27.989 29.355 -1.366 RESID 4 (E): H 8.161 8.161 7.702 0.459 RESID 5 (Q): HA 4.100 4.100 4.144 -0.044 RESID 5 (Q): CA 58.845 58.845 58.657 0.188 RESID 5 (Q): CB 29.325 29.325 28.386 0.939 RESID 5 (Q): H 8.299 8.299 7.874 0.425 RESID 6 (C): HA 4.946 4.946 4.628 0.318 RESID 6 (C): H 8.337 8.337 7.893 0.444 RESID 7 (C): HA 4.869 4.869 4.349 0.520 RESID 7 (C): CA 57.236 57.236 61.222 -3.986 RESID 7 (C): CB 38.994 38.994 27.360 11.634 RESID 7 (C): H 8.297 8.297 8.151 0.146 RESID 8 (T): N 122.151 122.151 112.939 9.212 RESID 8 (T): HA 4.087 4.087 4.289 -0.202 RESID 8 (T): CA 64.845 64.845 63.724 1.121 RESID 8 (T): CB 68.652 68.652 69.174 -0.522 RESID 8 (T): H 8.270 8.270 8.245 0.025 RESID 9 (S): HA 4.801 4.801 4.728 0.073 RESID 9 (S): CA 56.219 56.219 57.002 -0.783 RESID 9 (S): CB 64.263 64.263 65.629 -1.366 RESID 9 (S): H 7.471 7.471 8.018 -0.547 RESID 10 (I): N 119.738 119.738 122.642 -2.904 RESID 10 (I): HA 4.378 4.378 4.102 0.276 RESID 10 (I): CA 60.082 60.082 61.047 -0.965 RESID 10 (I): CB 39.241 39.241 36.750 2.491 RESID 10 (I): H 7.857 7.857 8.372 -0.515 RESID 11 (C): H 9.732 9.732 8.875 0.857 RESID 12 (S): N 119.584 119.584 119.269 0.315 RESID 12 (S): HA 4.616 4.616 4.581 0.035 RESID 12 (S): CA 56.713 56.713 57.205 -0.492 RESID 12 (S): CB 65.844 65.844 64.488 1.356 RESID 12 (S): H 8.788 8.788 8.533 0.255 RESID 13 (L): N 123.958 123.958 119.954 4.004 RESID 13 (L): HA 3.871 3.871 4.018 -0.147 RESID 13 (L): CA 58.502 58.502 57.380 1.122 RESID 13 (L): CB 41.333 41.333 41.189 0.144 RESID 13 (L): H 8.647 8.647 8.582 0.065 RESID 14 (Y): N 117.677 117.677 116.875 0.802 RESID 14 (Y): HA 4.176 4.176 4.584 -0.408 RESID 14 (Y): CA 60.217 60.217 60.513 -0.296 RESID 14 (Y): CB 37.838 37.838 37.392 0.445 RESID 14 (Y): H 7.509 7.509 7.261 0.248 RESID 15 (Q): N 120.146 120.146 117.910 2.236 RESID 15 (Q): HA 4.005 4.005 4.210 -0.205 RESID 15 (Q): CA 58.674 58.674 58.215 0.459 RESID 15 (Q): CB 29.196 29.196 28.558 0.638 RESID 15 (Q): H 7.576 7.576 7.816 -0.240 RESID 16 (L): N 122.310 122.310 120.987 1.323 RESID 16 (L): HA 4.191 4.191 4.176 0.015 RESID 16 (L): CA 58.313 58.313 57.786 0.527 RESID 16 (L): CB 42.194 42.194 41.633 0.561 RESID 16 (L): H 8.116 8.116 8.225 -0.109 RESID 17 (E): N 116.342 116.342 119.154 -2.812 RESID 17 (E): HA 4.210 4.210 4.029 0.181 RESID 17 (E): CA 57.744 57.744 59.411 -1.667 RESID 17 (E): CB 27.748 27.748 29.201 -1.453 RESID 17 (E): H 8.099 8.099 8.405 -0.306 RESID 18 (N): HA 4.501 4.501 4.543 -0.042 RESID 18 (N): CA 54.944 54.944 55.689 -0.745 RESID 18 (N): CB 38.593 38.593 38.299 0.294 RESID 18 (N): H 7.447 7.447 7.835 -0.388 RESID 19 (Y): N 118.955 118.955 119.236 -0.281 RESID 19 (Y): HA 4.480 4.480 4.402 0.078 RESID 19 (Y): CA 59.210 59.210 60.562 -1.352 RESID 19 (Y): CB 38.297 38.297 38.444 -0.147 RESID 19 (Y): H 7.934 7.934 8.120 -0.186 RESID 20 (C): N 118.333 118.333 118.597 -0.264 RESID 20 (C): HA 4.903 4.903 4.752 0.151 RESID 20 (C): CA 53.902 53.902 57.911 -4.009 RESID 20 (C): CB 36.186 36.186 26.258 9.928 RESID 20 (C): H 7.457 7.457 7.873 -0.416 N HA C CA CB H RESID 3 (V): 5.692 -0.238 ----- 0.588 0.325 0.106 RESID 4 (E): 6.606 0.327 ----- -2.280 -1.366 0.459 RESID 5 (Q): ----- -0.044 ----- 0.188 0.939 0.425 RESID 6 (C): ----- 0.318 ----- ----- ----- 0.444 RESID 7 (C): ----- 0.520 ----- -3.986 11.634 0.146 RESID 8 (T): 9.212 -0.202 ----- 1.121 -0.522 0.025 RESID 9 (S): ----- 0.073 ----- -0.783 -1.366 -0.547 RESID 10 (I): -2.904 0.276 ----- -0.965 2.491 -0.515 RESID 11 (C): ----- ----- ----- ----- ----- 0.857 RESID 12 (S): 0.315 0.035 ----- -0.492 1.356 0.255 RESID 13 (L): 4.004 -0.147 ----- 1.122 0.144 0.065 RESID 14 (Y): 0.802 -0.408 ----- -0.296 0.445 0.248 RESID 15 (Q): 2.236 -0.205 ----- 0.459 0.638 -0.240 RESID 16 (L): 1.323 0.015 ----- 0.527 0.561 -0.109 RESID 17 (E): -2.812 0.181 ----- -1.667 -1.453 -0.306 RESID 18 (N): ----- -0.042 ----- -0.745 0.294 -0.388 RESID 19 (Y): -0.281 0.078 ----- -1.352 -0.147 -0.186 RESID 20 (C): -0.264 0.151 ----- -4.009 9.928 -0.416 DATA CS_STAT_INFO N RMS: 3.996 ppm Count: 13 Average Difference: -2.039 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 18 Average Difference: -0.045 +/- 0.234 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: 1.725 ppm Count: 16 Average Difference: 0.786 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 3.980 ppm Count: 17 Average Difference: -1.149 +/- 3.928 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 19 Average Difference: -0.030 +/- 0.381 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.297 2.175 RESID 2 (I): HA 3.977 3.977 3.897 0.080 RESID 2 (I): CB 34.077 34.077 38.471 -4.394 RESID 2 (I): H 8.536 8.536 8.482 0.054 RESID 3 (V): N 125.510 125.510 119.776 5.734 RESID 3 (V): HA 3.685 3.685 3.985 -0.300 RESID 3 (V): CA 65.327 65.327 65.619 -0.292 RESID 3 (V): CB 32.064 32.064 31.705 0.359 RESID 3 (V): H 8.149 8.149 8.133 0.017 RESID 4 (E): N 125.884 125.884 119.714 6.170 RESID 4 (E): HA 4.275 4.275 3.967 0.308 RESID 4 (E): CA 57.314 57.314 60.231 -2.917 RESID 4 (E): CB 27.989 27.989 28.995 -1.006 RESID 4 (E): H 8.161 8.161 7.975 0.186 RESID 5 (Q): HA 4.100 4.100 4.049 0.051 RESID 5 (Q): CA 58.845 58.845 59.032 -0.188 RESID 5 (Q): CB 29.325 29.325 28.824 0.501 RESID 5 (Q): H 8.299 8.299 7.891 0.408 RESID 6 (C): HA 4.946 4.946 4.400 0.546 RESID 6 (C): H 8.337 8.337 7.879 0.458 RESID 7 (C): HA 4.869 4.869 4.273 0.596 RESID 7 (C): CA 57.236 57.236 61.561 -4.325 RESID 7 (C): CB 38.994 38.994 26.826 12.168 RESID 7 (C): H 8.297 8.297 8.500 -0.203 RESID 8 (T): N 122.151 122.151 113.229 8.922 RESID 8 (T): HA 4.087 4.087 4.328 -0.241 RESID 8 (T): CA 64.845 64.845 64.229 0.616 RESID 8 (T): CB 68.652 68.652 69.441 -0.789 RESID 8 (T): H 8.270 8.270 8.280 -0.010 RESID 9 (S): HA 4.801 4.801 4.714 0.087 RESID 9 (S): CA 56.219 56.219 56.592 -0.373 RESID 9 (S): CB 64.263 64.263 64.722 -0.459 RESID 9 (S): H 7.471 7.471 7.696 -0.225 RESID 10 (I): N 119.738 119.738 122.658 -2.920 RESID 10 (I): HA 4.378 4.378 4.323 0.055 RESID 10 (I): CA 60.082 60.082 60.197 -0.115 RESID 10 (I): CB 39.241 39.241 36.435 2.806 RESID 10 (I): H 7.857 7.857 8.281 -0.424 RESID 11 (C): H 9.732 9.732 8.408 1.324 RESID 12 (S): N 119.584 119.584 118.272 1.312 RESID 12 (S): HA 4.616 4.616 4.639 -0.023 RESID 12 (S): CA 56.713 56.713 57.208 -0.495 RESID 12 (S): CB 65.844 65.844 64.810 1.034 RESID 12 (S): H 8.788 8.788 8.533 0.255 RESID 13 (L): N 123.958 123.958 118.923 5.035 RESID 13 (L): HA 3.871 3.871 4.092 -0.221 RESID 13 (L): CA 58.502 58.502 57.467 1.035 RESID 13 (L): CB 41.333 41.333 40.563 0.770 RESID 13 (L): H 8.647 8.647 8.527 0.120 RESID 14 (Y): N 117.677 117.677 117.319 0.358 RESID 14 (Y): HA 4.176 4.176 4.339 -0.163 RESID 14 (Y): CA 60.217 60.217 60.152 0.065 RESID 14 (Y): CB 37.838 37.838 37.405 0.433 RESID 14 (Y): H 7.509 7.509 7.474 0.035 RESID 15 (Q): N 120.146 120.146 118.208 1.938 RESID 15 (Q): HA 4.005 4.005 4.147 -0.142 RESID 15 (Q): CA 58.674 58.674 58.627 0.047 RESID 15 (Q): CB 29.196 29.196 28.833 0.363 RESID 15 (Q): H 7.576 7.576 7.596 -0.020 RESID 16 (L): N 122.310 122.310 120.910 1.400 RESID 16 (L): HA 4.191 4.191 4.280 -0.089 RESID 16 (L): CA 58.313 58.313 57.937 0.376 RESID 16 (L): CB 42.194 42.194 41.702 0.492 RESID 16 (L): H 8.116 8.116 8.291 -0.175 RESID 17 (E): N 116.342 116.342 119.058 -2.716 RESID 17 (E): HA 4.210 4.210 4.119 0.091 RESID 17 (E): CA 57.744 57.744 59.025 -1.281 RESID 17 (E): CB 27.748 27.748 29.177 -1.429 RESID 17 (E): H 8.099 8.099 8.080 0.019 RESID 18 (N): HA 4.501 4.501 4.803 -0.302 RESID 18 (N): CA 54.944 54.944 55.231 -0.287 RESID 18 (N): CB 38.593 38.593 38.222 0.371 RESID 18 (N): H 7.447 7.447 7.988 -0.541 RESID 19 (Y): N 118.955 118.955 119.321 -0.366 RESID 19 (Y): HA 4.480 4.480 4.388 0.092 RESID 19 (Y): CA 59.210 59.210 60.469 -1.259 RESID 19 (Y): CB 38.297 38.297 38.440 -0.143 RESID 19 (Y): H 7.934 7.934 8.010 -0.076 RESID 20 (C): N 118.333 118.333 114.803 3.530 RESID 20 (C): HA 4.903 4.903 4.855 0.048 RESID 20 (C): CA 53.902 53.902 56.877 -2.975 RESID 20 (C): CB 36.186 36.186 27.476 8.710 RESID 20 (C): H 7.457 7.457 7.840 -0.383 N HA C CA CB H RESID 3 (V): 5.734 -0.300 ----- -0.292 0.359 0.017 RESID 4 (E): 6.170 0.308 ----- -2.917 -1.006 0.186 RESID 5 (Q): ----- 0.051 ----- -0.188 0.501 0.408 RESID 6 (C): ----- 0.546 ----- ----- ----- 0.458 RESID 7 (C): ----- 0.596 ----- -4.325 12.168 -0.203 RESID 8 (T): 8.922 -0.241 ----- 0.616 -0.789 -0.010 RESID 9 (S): ----- 0.087 ----- -0.373 -0.459 -0.225 RESID 10 (I): -2.920 0.055 ----- -0.115 2.806 -0.424 RESID 11 (C): ----- ----- ----- ----- ----- 1.324 RESID 12 (S): 1.312 -0.023 ----- -0.495 1.034 0.255 RESID 13 (L): 5.035 -0.221 ----- 1.035 0.770 0.120 RESID 14 (Y): 0.358 -0.163 ----- 0.065 0.433 0.035 RESID 15 (Q): 1.938 -0.142 ----- 0.047 0.363 -0.020 RESID 16 (L): 1.400 -0.089 ----- 0.376 0.492 -0.175 RESID 17 (E): -2.716 0.091 ----- -1.281 -1.429 0.019 RESID 18 (N): ----- -0.302 ----- -0.287 0.371 -0.541 RESID 19 (Y): -0.366 0.092 ----- -1.259 -0.143 -0.076 RESID 20 (C): 3.530 0.048 ----- -2.975 8.710 -0.383 DATA CS_STAT_INFO N RMS: 4.083 ppm Count: 13 Average Difference: -2.352 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 18 Average Difference: -0.026 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 16 Average Difference: 0.773 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 3.894 ppm Count: 17 Average Difference: -1.164 +/- 3.830 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 19 Average Difference: -0.043 +/- 0.405 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.594 1.878 RESID 2 (I): HA 3.977 3.977 3.809 0.168 RESID 2 (I): CB 34.077 34.077 38.423 -4.346 RESID 2 (I): H 8.536 8.536 8.560 -0.024 RESID 3 (V): N 125.510 125.510 120.181 5.329 RESID 3 (V): HA 3.685 3.685 4.103 -0.418 RESID 3 (V): CA 65.327 65.327 65.909 -0.582 RESID 3 (V): CB 32.064 32.064 31.174 0.890 RESID 3 (V): H 8.149 8.149 8.223 -0.074 RESID 4 (E): N 125.884 125.884 120.351 5.533 RESID 4 (E): HA 4.275 4.275 4.013 0.262 RESID 4 (E): CA 57.314 57.314 60.260 -2.946 RESID 4 (E): CB 27.989 27.989 29.013 -1.024 RESID 4 (E): H 8.161 8.161 7.825 0.336 RESID 5 (Q): HA 4.100 4.100 4.120 -0.020 RESID 5 (Q): CA 58.845 58.845 58.990 -0.145 RESID 5 (Q): CB 29.325 29.325 28.433 0.891 RESID 5 (Q): H 8.299 8.299 8.472 -0.173 RESID 6 (C): HA 4.946 4.946 4.315 0.631 RESID 6 (C): H 8.337 8.337 8.034 0.303 RESID 7 (C): HA 4.869 4.869 4.294 0.575 RESID 7 (C): CA 57.236 57.236 62.075 -4.839 RESID 7 (C): CB 38.994 38.994 26.810 12.184 RESID 7 (C): H 8.297 8.297 8.448 -0.151 RESID 8 (T): N 122.151 122.151 113.227 8.924 RESID 8 (T): HA 4.087 4.087 4.417 -0.330 RESID 8 (T): CA 64.845 64.845 63.859 0.986 RESID 8 (T): CB 68.652 68.652 69.409 -0.757 RESID 8 (T): H 8.270 8.270 8.215 0.055 RESID 9 (S): HA 4.801 4.801 4.682 0.119 RESID 9 (S): CA 56.219 56.219 56.634 -0.415 RESID 9 (S): CB 64.263 64.263 65.058 -0.796 RESID 9 (S): H 7.471 7.471 7.674 -0.203 RESID 10 (I): N 119.738 119.738 122.187 -2.449 RESID 10 (I): HA 4.378 4.378 4.084 0.294 RESID 10 (I): CA 60.082 60.082 61.119 -1.037 RESID 10 (I): CB 39.241 39.241 36.600 2.641 RESID 10 (I): H 7.857 7.857 8.339 -0.482 RESID 11 (C): H 9.732 9.732 8.891 0.841 RESID 12 (S): N 119.584 119.584 119.802 -0.218 RESID 12 (S): HA 4.616 4.616 4.433 0.183 RESID 12 (S): CA 56.713 56.713 58.040 -1.327 RESID 12 (S): CB 65.844 65.844 64.160 1.684 RESID 12 (S): H 8.788 8.788 7.850 0.938 RESID 13 (L): N 123.958 123.958 120.611 3.347 RESID 13 (L): HA 3.871 3.871 3.992 -0.121 RESID 13 (L): CA 58.502 58.502 57.921 0.581 RESID 13 (L): CB 41.333 41.333 40.685 0.648 RESID 13 (L): H 8.647 8.647 8.563 0.084 RESID 14 (Y): N 117.677 117.677 117.227 0.450 RESID 14 (Y): HA 4.176 4.176 4.702 -0.526 RESID 14 (Y): CA 60.217 60.217 60.270 -0.053 RESID 14 (Y): CB 37.838 37.838 37.301 0.537 RESID 14 (Y): H 7.509 7.509 7.487 0.022 RESID 15 (Q): N 120.146 120.146 117.983 2.163 RESID 15 (Q): HA 4.005 4.005 4.195 -0.190 RESID 15 (Q): CA 58.674 58.674 58.281 0.393 RESID 15 (Q): CB 29.196 29.196 28.552 0.644 RESID 15 (Q): H 7.576 7.576 7.848 -0.272 RESID 16 (L): N 122.310 122.310 121.066 1.244 RESID 16 (L): HA 4.191 4.191 4.233 -0.042 RESID 16 (L): CA 58.313 58.313 57.968 0.345 RESID 16 (L): CB 42.194 42.194 41.796 0.398 RESID 16 (L): H 8.116 8.116 8.174 -0.058 RESID 17 (E): N 116.342 116.342 118.924 -2.582 RESID 17 (E): HA 4.210 4.210 4.064 0.146 RESID 17 (E): CA 57.744 57.744 59.303 -1.559 RESID 17 (E): CB 27.748 27.748 29.259 -1.510 RESID 17 (E): H 8.099 8.099 8.452 -0.353 RESID 18 (N): HA 4.501 4.501 4.577 -0.076 RESID 18 (N): CA 54.944 54.944 55.516 -0.572 RESID 18 (N): CB 38.593 38.593 38.467 0.126 RESID 18 (N): H 7.447 7.447 7.826 -0.379 RESID 19 (Y): N 118.955 118.955 117.499 1.456 RESID 19 (Y): HA 4.480 4.480 4.415 0.065 RESID 19 (Y): CA 59.210 59.210 59.506 -0.296 RESID 19 (Y): CB 38.297 38.297 38.628 -0.331 RESID 19 (Y): H 7.934 7.934 7.734 0.200 RESID 20 (C): N 118.333 118.333 120.340 -2.007 RESID 20 (C): HA 4.903 4.903 4.453 0.450 RESID 20 (C): CA 53.902 53.902 59.541 -5.639 RESID 20 (C): CB 36.186 36.186 25.229 10.957 RESID 20 (C): H 7.457 7.457 7.620 -0.163 N HA C CA CB H RESID 3 (V): 5.329 -0.418 ----- -0.582 0.890 -0.074 RESID 4 (E): 5.533 0.262 ----- -2.946 -1.024 0.336 RESID 5 (Q): ----- -0.020 ----- -0.145 0.891 -0.173 RESID 6 (C): ----- 0.631 ----- ----- ----- 0.303 RESID 7 (C): ----- 0.575 ----- -4.839 12.184 -0.151 RESID 8 (T): 8.924 -0.330 ----- 0.986 -0.757 0.055 RESID 9 (S): ----- 0.119 ----- -0.415 -0.796 -0.203 RESID 10 (I): -2.449 0.294 ----- -1.037 2.641 -0.482 RESID 11 (C): ----- ----- ----- ----- ----- 0.841 RESID 12 (S): -0.218 0.183 ----- -1.327 1.684 0.938 RESID 13 (L): 3.347 -0.121 ----- 0.581 0.648 0.084 RESID 14 (Y): 0.450 -0.526 ----- -0.053 0.537 0.022 RESID 15 (Q): 2.163 -0.190 ----- 0.393 0.644 -0.272 RESID 16 (L): 1.244 -0.042 ----- 0.345 0.398 -0.058 RESID 17 (E): -2.582 0.146 ----- -1.559 -1.510 -0.353 RESID 18 (N): ----- -0.076 ----- -0.572 0.126 -0.379 RESID 19 (Y): 1.456 0.065 ----- -0.296 -0.331 0.200 RESID 20 (C): -2.007 0.450 ----- -5.639 10.957 -0.163 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 13 Average Difference: -1.774 +/- 3.388 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 18 Average Difference: -0.065 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.117 ppm Count: 16 Average Difference: 1.069 +/- 1.887 ppm DATA CS_STAT_INFO CB RMS: 4.234 ppm Count: 17 Average Difference: -1.343 +/- 4.139 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 19 Average Difference: -0.024 +/- 0.375 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.954 2.518 RESID 2 (I): HA 3.977 3.977 4.175 -0.198 RESID 2 (I): CB 34.077 34.077 38.416 -4.339 RESID 2 (I): H 8.536 8.536 8.518 0.019 RESID 3 (V): N 125.510 125.510 119.106 6.404 RESID 3 (V): HA 3.685 3.685 3.946 -0.261 RESID 3 (V): CA 65.327 65.327 65.851 -0.524 RESID 3 (V): CB 32.064 32.064 31.673 0.391 RESID 3 (V): H 8.149 8.149 7.949 0.200 RESID 4 (E): N 125.884 125.884 119.512 6.372 RESID 4 (E): HA 4.275 4.275 4.031 0.244 RESID 4 (E): CA 57.314 57.314 60.133 -2.820 RESID 4 (E): CB 27.989 27.989 28.833 -0.844 RESID 4 (E): H 8.161 8.161 8.179 -0.018 RESID 5 (Q): HA 4.100 4.100 4.083 0.017 RESID 5 (Q): CA 58.845 58.845 59.067 -0.222 RESID 5 (Q): CB 29.325 29.325 28.779 0.546 RESID 5 (Q): H 8.299 8.299 8.064 0.235 RESID 6 (C): HA 4.946 4.946 4.453 0.493 RESID 6 (C): H 8.337 8.337 7.640 0.697 RESID 7 (C): HA 4.869 4.869 4.287 0.582 RESID 7 (C): CA 57.236 57.236 61.553 -4.317 RESID 7 (C): CB 38.994 38.994 26.907 12.087 RESID 7 (C): H 8.297 8.297 8.563 -0.266 RESID 8 (T): N 122.151 122.151 114.044 8.107 RESID 8 (T): HA 4.087 4.087 4.337 -0.250 RESID 8 (T): CA 64.845 64.845 64.131 0.714 RESID 8 (T): CB 68.652 68.652 69.116 -0.464 RESID 8 (T): H 8.270 8.270 8.395 -0.125 RESID 9 (S): HA 4.801 4.801 4.670 0.131 RESID 9 (S): CA 56.219 56.219 56.411 -0.192 RESID 9 (S): CB 64.263 64.263 65.561 -1.298 RESID 9 (S): H 7.471 7.471 7.472 -0.001 RESID 10 (I): N 119.738 119.738 121.162 -1.424 RESID 10 (I): HA 4.378 4.378 4.295 0.083 RESID 10 (I): CA 60.082 60.082 60.412 -0.330 RESID 10 (I): CB 39.241 39.241 37.933 1.308 RESID 10 (I): H 7.857 7.857 8.218 -0.361 RESID 11 (C): H 9.732 9.732 8.488 1.244 RESID 12 (S): N 119.584 119.584 116.897 2.687 RESID 12 (S): HA 4.616 4.616 4.712 -0.096 RESID 12 (S): CA 56.713 56.713 56.622 0.091 RESID 12 (S): CB 65.844 65.844 64.696 1.148 RESID 12 (S): H 8.788 8.788 8.693 0.095 RESID 13 (L): N 123.958 123.958 120.765 3.193 RESID 13 (L): HA 3.871 3.871 4.103 -0.232 RESID 13 (L): CA 58.502 58.502 57.039 1.462 RESID 13 (L): CB 41.333 41.333 41.165 0.168 RESID 13 (L): H 8.647 8.647 8.534 0.113 RESID 14 (Y): N 117.677 117.677 117.228 0.449 RESID 14 (Y): HA 4.176 4.176 4.691 -0.515 RESID 14 (Y): CA 60.217 60.217 59.966 0.251 RESID 14 (Y): CB 37.838 37.838 37.343 0.495 RESID 14 (Y): H 7.509 7.509 7.039 0.470 RESID 15 (Q): N 120.146 120.146 118.179 1.967 RESID 15 (Q): HA 4.005 4.005 4.162 -0.157 RESID 15 (Q): CA 58.674 58.674 58.490 0.184 RESID 15 (Q): CB 29.196 29.196 28.786 0.410 RESID 15 (Q): H 7.576 7.576 7.739 -0.163 RESID 16 (L): N 122.310 122.310 121.228 1.082 RESID 16 (L): HA 4.191 4.191 4.268 -0.077 RESID 16 (L): CA 58.313 58.313 57.968 0.345 RESID 16 (L): CB 42.194 42.194 41.727 0.467 RESID 16 (L): H 8.116 8.116 7.987 0.129 RESID 17 (E): N 116.342 116.342 118.826 -2.484 RESID 17 (E): HA 4.210 4.210 4.138 0.072 RESID 17 (E): CA 57.744 57.744 58.970 -1.226 RESID 17 (E): CB 27.748 27.748 29.117 -1.369 RESID 17 (E): H 8.099 8.099 8.409 -0.310 RESID 18 (N): HA 4.501 4.501 4.533 -0.032 RESID 18 (N): CA 54.944 54.944 55.065 -0.121 RESID 18 (N): CB 38.593 38.593 38.766 -0.173 RESID 18 (N): H 7.447 7.447 7.865 -0.418 RESID 19 (Y): N 118.955 118.955 116.561 2.394 RESID 19 (Y): HA 4.480 4.480 4.436 0.044 RESID 19 (Y): CA 59.210 59.210 58.911 0.299 RESID 19 (Y): CB 38.297 38.297 38.259 0.038 RESID 19 (Y): H 7.934 7.934 7.612 0.322 RESID 20 (C): N 118.333 118.333 119.845 -1.512 RESID 20 (C): HA 4.903 4.903 4.505 0.398 RESID 20 (C): CA 53.902 53.902 59.017 -5.115 RESID 20 (C): CB 36.186 36.186 27.475 8.711 RESID 20 (C): H 7.457 7.457 7.609 -0.152 N HA C CA CB H RESID 3 (V): 6.404 -0.261 ----- -0.524 0.391 0.200 RESID 4 (E): 6.372 0.244 ----- -2.820 -0.844 -0.018 RESID 5 (Q): ----- 0.017 ----- -0.222 0.546 0.235 RESID 6 (C): ----- 0.493 ----- ----- ----- 0.697 RESID 7 (C): ----- 0.582 ----- -4.317 12.087 -0.266 RESID 8 (T): 8.107 -0.250 ----- 0.714 -0.464 -0.125 RESID 9 (S): ----- 0.131 ----- -0.192 -1.298 -0.001 RESID 10 (I): -1.424 0.083 ----- -0.330 1.308 -0.361 RESID 11 (C): ----- ----- ----- ----- ----- 1.244 RESID 12 (S): 2.687 -0.096 ----- 0.091 1.148 0.095 RESID 13 (L): 3.193 -0.232 ----- 1.462 0.168 0.113 RESID 14 (Y): 0.449 -0.515 ----- 0.251 0.495 0.470 RESID 15 (Q): 1.967 -0.157 ----- 0.184 0.410 -0.163 RESID 16 (L): 1.082 -0.077 ----- 0.345 0.467 0.129 RESID 17 (E): -2.484 0.072 ----- -1.226 -1.369 -0.310 RESID 18 (N): ----- -0.032 ----- -0.121 -0.173 -0.418 RESID 19 (Y): 2.394 0.044 ----- 0.299 0.038 0.322 RESID 20 (C): -1.512 0.398 ----- -5.115 8.711 -0.152 DATA CS_STAT_INFO N RMS: 3.849 ppm Count: 13 Average Difference: -2.289 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 18 Average Difference: -0.014 +/- 0.283 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: 1.899 ppm Count: 16 Average Difference: 0.720 +/- 1.815 ppm DATA CS_STAT_INFO CB RMS: 3.831 ppm Count: 17 Average Difference: -1.017 +/- 3.807 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 19 Average Difference: -0.090 +/- 0.400 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.388 2.084 RESID 2 (I): HA 3.977 3.977 3.805 0.172 RESID 2 (I): CB 34.077 34.077 38.381 -4.304 RESID 2 (I): H 8.536 8.536 8.457 0.079 RESID 3 (V): N 125.510 125.510 120.557 4.953 RESID 3 (V): HA 3.685 3.685 3.928 -0.243 RESID 3 (V): CA 65.327 65.327 65.364 -0.037 RESID 3 (V): CB 32.064 32.064 31.267 0.797 RESID 3 (V): H 8.149 8.149 8.165 -0.016 RESID 4 (E): N 125.884 125.884 119.697 6.187 RESID 4 (E): HA 4.275 4.275 3.996 0.279 RESID 4 (E): CA 57.314 57.314 59.606 -2.292 RESID 4 (E): CB 27.989 27.989 29.453 -1.464 RESID 4 (E): H 8.161 8.161 7.684 0.477 RESID 5 (Q): HA 4.100 4.100 4.137 -0.037 RESID 5 (Q): CA 58.845 58.845 58.520 0.325 RESID 5 (Q): CB 29.325 29.325 28.075 1.250 RESID 5 (Q): H 8.299 8.299 8.087 0.212 RESID 6 (C): HA 4.946 4.946 4.670 0.276 RESID 6 (C): H 8.337 8.337 7.797 0.540 RESID 7 (C): HA 4.869 4.869 4.353 0.516 RESID 7 (C): CA 57.236 57.236 60.907 -3.671 RESID 7 (C): CB 38.994 38.994 26.568 12.426 RESID 7 (C): H 8.297 8.297 8.032 0.265 RESID 8 (T): N 122.151 122.151 113.755 8.396 RESID 8 (T): HA 4.087 4.087 4.277 -0.191 RESID 8 (T): CA 64.845 64.845 64.028 0.816 RESID 8 (T): CB 68.652 68.652 69.356 -0.704 RESID 8 (T): H 8.270 8.270 8.407 -0.137 RESID 9 (S): HA 4.801 4.801 4.708 0.093 RESID 9 (S): CA 56.219 56.219 57.382 -1.163 RESID 9 (S): CB 64.263 64.263 66.001 -1.738 RESID 9 (S): H 7.471 7.471 7.796 -0.325 RESID 10 (I): N 119.738 119.738 122.543 -2.805 RESID 10 (I): HA 4.378 4.378 4.119 0.259 RESID 10 (I): CA 60.082 60.082 60.313 -0.231 RESID 10 (I): CB 39.241 39.241 36.403 2.838 RESID 10 (I): H 7.857 7.857 8.323 -0.466 RESID 11 (C): H 9.732 9.732 8.374 1.358 RESID 12 (S): N 119.584 119.584 119.237 0.347 RESID 12 (S): HA 4.616 4.616 4.578 0.038 RESID 12 (S): CA 56.713 56.713 57.197 -0.484 RESID 12 (S): CB 65.844 65.844 64.573 1.270 RESID 12 (S): H 8.788 8.788 8.401 0.387 RESID 13 (L): N 123.958 123.958 117.887 6.071 RESID 13 (L): HA 3.871 3.871 4.030 -0.159 RESID 13 (L): CA 58.502 58.502 57.332 1.170 RESID 13 (L): CB 41.333 41.333 41.000 0.333 RESID 13 (L): H 8.647 8.647 8.497 0.150 RESID 14 (Y): N 117.677 117.677 117.609 0.068 RESID 14 (Y): HA 4.176 4.176 4.212 -0.036 RESID 14 (Y): CA 60.217 60.217 61.294 -1.077 RESID 14 (Y): CB 37.838 37.838 37.595 0.243 RESID 14 (Y): H 7.509 7.509 7.133 0.376 RESID 15 (Q): N 120.146 120.146 117.759 2.387 RESID 15 (Q): HA 4.005 4.005 4.236 -0.231 RESID 15 (Q): CA 58.674 58.674 57.721 0.953 RESID 15 (Q): CB 29.196 29.196 28.382 0.814 RESID 15 (Q): H 7.576 7.576 7.648 -0.072 RESID 16 (L): N 122.310 122.310 120.765 1.545 RESID 16 (L): HA 4.191 4.191 3.790 0.401 RESID 16 (L): CA 58.313 58.313 57.754 0.559 RESID 16 (L): CB 42.194 42.194 41.295 0.899 RESID 16 (L): H 8.116 8.116 8.364 -0.248 RESID 17 (E): N 116.342 116.342 119.093 -2.751 RESID 17 (E): HA 4.210 4.210 4.082 0.128 RESID 17 (E): CA 57.744 57.744 59.203 -1.459 RESID 17 (E): CB 27.748 27.748 28.881 -1.133 RESID 17 (E): H 8.099 8.099 8.155 -0.056 RESID 18 (N): HA 4.501 4.501 4.603 -0.102 RESID 18 (N): CA 54.944 54.944 55.626 -0.682 RESID 18 (N): CB 38.593 38.593 38.455 0.138 RESID 18 (N): H 7.447 7.447 7.987 -0.540 RESID 19 (Y): N 118.955 118.955 119.867 -0.912 RESID 19 (Y): HA 4.480 4.480 4.433 0.047 RESID 19 (Y): CA 59.210 59.210 60.550 -1.340 RESID 19 (Y): CB 38.297 38.297 38.250 0.047 RESID 19 (Y): H 7.934 7.934 8.335 -0.401 RESID 20 (C): N 118.333 118.333 114.625 3.708 RESID 20 (C): HA 4.903 4.903 4.888 0.015 RESID 20 (C): CA 53.902 53.902 56.596 -2.694 RESID 20 (C): CB 36.186 36.186 27.552 8.634 RESID 20 (C): H 7.457 7.457 7.931 -0.474 N HA C CA CB H RESID 3 (V): 4.953 -0.243 ----- -0.037 0.797 -0.016 RESID 4 (E): 6.187 0.279 ----- -2.292 -1.464 0.477 RESID 5 (Q): ----- -0.037 ----- 0.325 1.250 0.212 RESID 6 (C): ----- 0.276 ----- ----- ----- 0.540 RESID 7 (C): ----- 0.516 ----- -3.671 12.426 0.265 RESID 8 (T): 8.396 -0.191 ----- 0.816 -0.704 -0.137 RESID 9 (S): ----- 0.093 ----- -1.163 -1.738 -0.325 RESID 10 (I): -2.805 0.259 ----- -0.231 2.838 -0.466 RESID 11 (C): ----- ----- ----- ----- ----- 1.358 RESID 12 (S): 0.347 0.038 ----- -0.484 1.270 0.387 RESID 13 (L): 6.071 -0.159 ----- 1.170 0.333 0.150 RESID 14 (Y): 0.068 -0.036 ----- -1.077 0.243 0.376 RESID 15 (Q): 2.387 -0.231 ----- 0.953 0.814 -0.072 RESID 16 (L): 1.545 0.401 ----- 0.559 0.899 -0.248 RESID 17 (E): -2.751 0.128 ----- -1.459 -1.133 -0.056 RESID 18 (N): ----- -0.102 ----- -0.682 0.138 -0.540 RESID 19 (Y): -0.912 0.047 ----- -1.340 0.047 -0.401 RESID 20 (C): 3.708 0.015 ----- -2.694 8.634 -0.474 DATA CS_STAT_INFO N RMS: 4.045 ppm Count: 13 Average Difference: -2.252 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 18 Average Difference: -0.068 +/- 0.218 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: 1.511 ppm Count: 16 Average Difference: 0.707 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 3.970 ppm Count: 17 Average Difference: -1.197 +/- 3.902 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 19 Average Difference: -0.058 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 123.102 0.370 RESID 2 (I): HA 3.977 3.977 3.894 0.083 RESID 2 (I): CB 34.077 34.077 38.376 -4.299 RESID 2 (I): H 8.536 8.536 8.509 0.027 RESID 3 (V): N 125.510 125.510 121.190 4.320 RESID 3 (V): HA 3.685 3.685 3.907 -0.222 RESID 3 (V): CA 65.327 65.327 65.456 -0.129 RESID 3 (V): CB 32.064 32.064 31.110 0.954 RESID 3 (V): H 8.149 8.149 8.031 0.118 RESID 4 (E): N 125.884 125.884 119.943 5.941 RESID 4 (E): HA 4.275 4.275 4.005 0.270 RESID 4 (E): CA 57.314 57.314 59.217 -1.903 RESID 4 (E): CB 27.989 27.989 29.274 -1.285 RESID 4 (E): H 8.161 8.161 7.908 0.253 RESID 5 (Q): HA 4.100 4.100 4.123 -0.023 RESID 5 (Q): CA 58.845 58.845 59.034 -0.189 RESID 5 (Q): CB 29.325 29.325 28.948 0.377 RESID 5 (Q): H 8.299 8.299 8.065 0.234 RESID 6 (C): HA 4.946 4.946 4.541 0.405 RESID 6 (C): H 8.337 8.337 7.755 0.582 RESID 7 (C): HA 4.869 4.869 4.299 0.570 RESID 7 (C): CA 57.236 57.236 61.696 -4.460 RESID 7 (C): CB 38.994 38.994 27.259 11.735 RESID 7 (C): H 8.297 8.297 8.253 0.044 RESID 8 (T): N 122.151 122.151 113.119 9.032 RESID 8 (T): HA 4.087 4.087 4.389 -0.302 RESID 8 (T): CA 64.845 64.845 63.782 1.063 RESID 8 (T): CB 68.652 68.652 69.395 -0.743 RESID 8 (T): H 8.270 8.270 8.123 0.147 RESID 9 (S): HA 4.801 4.801 4.672 0.129 RESID 9 (S): CA 56.219 56.219 56.768 -0.549 RESID 9 (S): CB 64.263 64.263 64.964 -0.701 RESID 9 (S): H 7.471 7.471 7.532 -0.061 RESID 10 (I): N 119.738 119.738 122.344 -2.606 RESID 10 (I): HA 4.378 4.378 4.156 0.222 RESID 10 (I): CA 60.082 60.082 60.764 -0.682 RESID 10 (I): CB 39.241 39.241 36.958 2.283 RESID 10 (I): H 7.857 7.857 8.282 -0.425 RESID 11 (C): H 9.732 9.732 8.823 0.909 RESID 12 (S): N 119.584 119.584 119.970 -0.386 RESID 12 (S): HA 4.616 4.616 4.529 0.087 RESID 12 (S): CA 56.713 56.713 57.726 -1.013 RESID 12 (S): CB 65.844 65.844 64.243 1.601 RESID 12 (S): H 8.788 8.788 8.652 0.136 RESID 13 (L): N 123.958 123.958 120.567 3.391 RESID 13 (L): HA 3.871 3.871 3.990 -0.119 RESID 13 (L): CA 58.502 58.502 57.834 0.668 RESID 13 (L): CB 41.333 41.333 40.818 0.515 RESID 13 (L): H 8.647 8.647 8.538 0.109 RESID 14 (Y): N 117.677 117.677 116.327 1.350 RESID 14 (Y): HA 4.176 4.176 4.694 -0.517 RESID 14 (Y): CA 60.217 60.217 60.035 0.182 RESID 14 (Y): CB 37.838 37.838 37.295 0.543 RESID 14 (Y): H 7.509 7.509 7.502 0.007 RESID 15 (Q): N 120.146 120.146 117.319 2.827 RESID 15 (Q): HA 4.005 4.005 4.245 -0.240 RESID 15 (Q): CA 58.674 58.674 57.671 1.003 RESID 15 (Q): CB 29.196 29.196 28.410 0.786 RESID 15 (Q): H 7.576 7.576 7.790 -0.214 RESID 16 (L): N 122.310 122.310 120.985 1.325 RESID 16 (L): HA 4.191 4.191 4.188 0.003 RESID 16 (L): CA 58.313 58.313 57.711 0.602 RESID 16 (L): CB 42.194 42.194 41.554 0.640 RESID 16 (L): H 8.116 8.116 8.194 -0.078 RESID 17 (E): N 116.342 116.342 119.319 -2.977 RESID 17 (E): HA 4.210 4.210 4.062 0.148 RESID 17 (E): CA 57.744 57.744 59.257 -1.512 RESID 17 (E): CB 27.748 27.748 29.049 -1.301 RESID 17 (E): H 8.099 8.099 8.137 -0.038 RESID 18 (N): HA 4.501 4.501 4.523 -0.022 RESID 18 (N): CA 54.944 54.944 55.231 -0.287 RESID 18 (N): CB 38.593 38.593 38.558 0.035 RESID 18 (N): H 7.447 7.447 7.861 -0.414 RESID 19 (Y): N 118.955 118.955 115.883 3.072 RESID 19 (Y): HA 4.480 4.480 4.510 -0.030 RESID 19 (Y): CA 59.210 59.210 58.316 0.894 RESID 19 (Y): CB 38.297 38.297 38.117 0.180 RESID 19 (Y): H 7.934 7.934 7.818 0.116 RESID 20 (C): N 118.333 118.333 120.325 -1.992 RESID 20 (C): HA 4.903 4.903 4.550 0.353 RESID 20 (C): CA 53.902 53.902 58.678 -4.776 RESID 20 (C): CB 36.186 36.186 27.860 8.326 RESID 20 (C): H 7.457 7.457 7.634 -0.177 N HA C CA CB H RESID 3 (V): 4.320 -0.222 ----- -0.129 0.954 0.118 RESID 4 (E): 5.941 0.270 ----- -1.903 -1.285 0.253 RESID 5 (Q): ----- -0.023 ----- -0.189 0.377 0.234 RESID 6 (C): ----- 0.405 ----- ----- ----- 0.582 RESID 7 (C): ----- 0.570 ----- -4.460 11.735 0.044 RESID 8 (T): 9.032 -0.302 ----- 1.063 -0.743 0.147 RESID 9 (S): ----- 0.129 ----- -0.549 -0.701 -0.061 RESID 10 (I): -2.606 0.222 ----- -0.682 2.283 -0.425 RESID 11 (C): ----- ----- ----- ----- ----- 0.909 RESID 12 (S): -0.386 0.087 ----- -1.013 1.601 0.136 RESID 13 (L): 3.391 -0.119 ----- 0.668 0.515 0.109 RESID 14 (Y): 1.350 -0.517 ----- 0.182 0.543 0.007 RESID 15 (Q): 2.827 -0.240 ----- 1.003 0.786 -0.214 RESID 16 (L): 1.325 0.003 ----- 0.602 0.640 -0.078 RESID 17 (E): -2.977 0.148 ----- -1.512 -1.301 -0.038 RESID 18 (N): ----- -0.022 ----- -0.287 0.035 -0.414 RESID 19 (Y): 3.072 -0.030 ----- 0.894 0.180 0.116 RESID 20 (C): -1.992 0.353 ----- -4.776 8.326 -0.177 DATA CS_STAT_INFO N RMS: 3.802 ppm Count: 13 Average Difference: -1.821 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 18 Average Difference: -0.044 +/- 0.269 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: 1.843 ppm Count: 16 Average Difference: 0.693 +/- 1.763 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 17 Average Difference: -1.155 +/- 3.688 ppm DATA CS_STAT_INFO HN RMS: 0.308 ppm Count: 19 Average Difference: -0.067 +/- 0.309 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.634 1.838 RESID 2 (I): HA 3.977 3.977 3.933 0.044 RESID 2 (I): CB 34.077 34.077 38.405 -4.328 RESID 2 (I): H 8.536 8.536 8.443 0.093 RESID 3 (V): N 125.510 125.510 119.775 5.735 RESID 3 (V): HA 3.685 3.685 3.951 -0.266 RESID 3 (V): CA 65.327 65.327 65.628 -0.301 RESID 3 (V): CB 32.064 32.064 31.322 0.742 RESID 3 (V): H 8.149 8.149 8.033 0.116 RESID 4 (E): N 125.884 125.884 119.969 5.915 RESID 4 (E): HA 4.275 4.275 4.025 0.250 RESID 4 (E): CA 57.314 57.314 60.002 -2.688 RESID 4 (E): CB 27.989 27.989 29.125 -1.136 RESID 4 (E): H 8.161 8.161 7.781 0.380 RESID 5 (Q): HA 4.100 4.100 4.057 0.043 RESID 5 (Q): CA 58.845 58.845 59.121 -0.276 RESID 5 (Q): CB 29.325 29.325 28.736 0.589 RESID 5 (Q): H 8.299 8.299 7.969 0.330 RESID 6 (C): HA 4.946 4.946 4.397 0.549 RESID 6 (C): H 8.337 8.337 8.213 0.124 RESID 7 (C): HA 4.869 4.869 4.304 0.565 RESID 7 (C): CA 57.236 57.236 61.210 -3.974 RESID 7 (C): CB 38.994 38.994 27.148 11.845 RESID 7 (C): H 8.297 8.297 8.177 0.120 RESID 8 (T): N 122.151 122.151 113.188 8.963 RESID 8 (T): HA 4.087 4.087 4.259 -0.172 RESID 8 (T): CA 64.845 64.845 63.764 1.081 RESID 8 (T): CB 68.652 68.652 69.087 -0.435 RESID 8 (T): H 8.270 8.270 8.263 0.007 RESID 9 (S): HA 4.801 4.801 4.664 0.137 RESID 9 (S): CA 56.219 56.219 56.724 -0.505 RESID 9 (S): CB 64.263 64.263 65.049 -0.786 RESID 9 (S): H 7.471 7.471 7.617 -0.146 RESID 10 (I): N 119.738 119.738 122.300 -2.562 RESID 10 (I): HA 4.378 4.378 4.085 0.293 RESID 10 (I): CA 60.082 60.082 61.029 -0.947 RESID 10 (I): CB 39.241 39.241 36.538 2.703 RESID 10 (I): H 7.857 7.857 8.282 -0.425 RESID 11 (C): H 9.732 9.732 8.673 1.059 RESID 12 (S): N 119.584 119.584 122.679 -3.095 RESID 12 (S): HA 4.616 4.616 4.619 -0.003 RESID 12 (S): CA 56.713 56.713 57.266 -0.553 RESID 12 (S): CB 65.844 65.844 64.537 1.306 RESID 12 (S): H 8.788 8.788 8.474 0.314 RESID 13 (L): N 123.958 123.958 119.219 4.739 RESID 13 (L): HA 3.871 3.871 4.040 -0.169 RESID 13 (L): CA 58.502 58.502 57.535 0.967 RESID 13 (L): CB 41.333 41.333 40.668 0.665 RESID 13 (L): H 8.647 8.647 8.507 0.140 RESID 14 (Y): N 117.677 117.677 117.246 0.431 RESID 14 (Y): HA 4.176 4.176 4.704 -0.528 RESID 14 (Y): CA 60.217 60.217 59.784 0.433 RESID 14 (Y): CB 37.838 37.838 37.341 0.497 RESID 14 (Y): H 7.509 7.509 7.422 0.087 RESID 15 (Q): N 120.146 120.146 117.867 2.279 RESID 15 (Q): HA 4.005 4.005 4.199 -0.194 RESID 15 (Q): CA 58.674 58.674 58.129 0.545 RESID 15 (Q): CB 29.196 29.196 28.497 0.699 RESID 15 (Q): H 7.576 7.576 7.633 -0.057 RESID 16 (L): N 122.310 122.310 121.009 1.301 RESID 16 (L): HA 4.191 4.191 4.163 0.028 RESID 16 (L): CA 58.313 58.313 57.929 0.384 RESID 16 (L): CB 42.194 42.194 41.696 0.498 RESID 16 (L): H 8.116 8.116 8.116 0.000 RESID 17 (E): N 116.342 116.342 118.766 -2.424 RESID 17 (E): HA 4.210 4.210 4.057 0.153 RESID 17 (E): CA 57.744 57.744 59.334 -1.591 RESID 17 (E): CB 27.748 27.748 29.202 -1.454 RESID 17 (E): H 8.099 8.099 8.109 -0.010 RESID 18 (N): HA 4.501 4.501 4.547 -0.046 RESID 18 (N): CA 54.944 54.944 54.948 -0.004 RESID 18 (N): CB 38.593 38.593 38.366 0.227 RESID 18 (N): H 7.447 7.447 7.789 -0.342 RESID 19 (Y): N 118.955 118.955 117.334 1.621 RESID 19 (Y): HA 4.480 4.480 4.415 0.065 RESID 19 (Y): CA 59.210 59.210 59.624 -0.415 RESID 19 (Y): CB 38.297 38.297 38.490 -0.193 RESID 19 (Y): H 7.934 7.934 7.660 0.274 RESID 20 (C): N 118.333 118.333 119.328 -0.995 RESID 20 (C): HA 4.903 4.903 4.660 0.243 RESID 20 (C): CA 53.902 53.902 58.215 -4.313 RESID 20 (C): CB 36.186 36.186 27.933 8.253 RESID 20 (C): H 7.457 7.457 7.541 -0.084 N HA C CA CB H RESID 3 (V): 5.735 -0.266 ----- -0.301 0.742 0.116 RESID 4 (E): 5.915 0.250 ----- -2.688 -1.136 0.380 RESID 5 (Q): ----- 0.043 ----- -0.276 0.589 0.330 RESID 6 (C): ----- 0.549 ----- ----- ----- 0.124 RESID 7 (C): ----- 0.565 ----- -3.974 11.845 0.120 RESID 8 (T): 8.963 -0.172 ----- 1.081 -0.435 0.007 RESID 9 (S): ----- 0.137 ----- -0.505 -0.786 -0.146 RESID 10 (I): -2.562 0.293 ----- -0.947 2.703 -0.425 RESID 11 (C): ----- ----- ----- ----- ----- 1.059 RESID 12 (S): -3.095 -0.003 ----- -0.553 1.306 0.314 RESID 13 (L): 4.739 -0.169 ----- 0.967 0.665 0.140 RESID 14 (Y): 0.431 -0.528 ----- 0.433 0.497 0.087 RESID 15 (Q): 2.279 -0.194 ----- 0.545 0.699 -0.057 RESID 16 (L): 1.301 0.028 ----- 0.384 0.498 0.000 RESID 17 (E): -2.424 0.153 ----- -1.591 -1.454 -0.010 RESID 18 (N): ----- -0.046 ----- -0.004 0.227 -0.342 RESID 19 (Y): 1.621 0.065 ----- -0.415 -0.193 0.274 RESID 20 (C): -0.995 0.243 ----- -4.313 8.253 -0.084 DATA CS_STAT_INFO N RMS: 3.988 ppm Count: 13 Average Difference: -1.827 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 18 Average Difference: -0.055 +/- 0.274 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: 1.744 ppm Count: 16 Average Difference: 0.760 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 3.779 ppm Count: 17 Average Difference: -1.158 +/- 3.708 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 19 Average Difference: -0.104 +/- 0.312 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.162 2.310 RESID 2 (I): HA 3.977 3.977 3.860 0.117 RESID 2 (I): CB 34.077 34.077 38.451 -4.374 RESID 2 (I): H 8.536 8.536 8.457 0.079 RESID 3 (V): N 125.510 125.510 119.647 5.863 RESID 3 (V): HA 3.685 3.685 3.992 -0.307 RESID 3 (V): CA 65.327 65.327 65.565 -0.238 RESID 3 (V): CB 32.064 32.064 31.700 0.364 RESID 3 (V): H 8.149 8.149 8.204 -0.055 RESID 4 (E): N 125.884 125.884 119.957 5.927 RESID 4 (E): HA 4.275 4.275 4.036 0.239 RESID 4 (E): CA 57.314 57.314 59.962 -2.648 RESID 4 (E): CB 27.989 27.989 29.001 -1.012 RESID 4 (E): H 8.161 8.161 7.840 0.321 RESID 5 (Q): HA 4.100 4.100 4.136 -0.036 RESID 5 (Q): CA 58.845 58.845 58.823 0.022 RESID 5 (Q): CB 29.325 29.325 28.321 1.004 RESID 5 (Q): H 8.299 8.299 7.958 0.341 RESID 6 (C): HA 4.946 4.946 4.334 0.612 RESID 6 (C): H 8.337 8.337 8.307 0.030 RESID 7 (C): HA 4.869 4.869 4.338 0.531 RESID 7 (C): CA 57.236 57.236 61.067 -3.831 RESID 7 (C): CB 38.994 38.994 27.093 11.901 RESID 7 (C): H 8.297 8.297 8.317 -0.020 RESID 8 (T): N 122.151 122.151 113.285 8.866 RESID 8 (T): HA 4.087 4.087 4.353 -0.266 RESID 8 (T): CA 64.845 64.845 63.751 1.094 RESID 8 (T): CB 68.652 68.652 69.147 -0.495 RESID 8 (T): H 8.270 8.270 8.410 -0.140 RESID 9 (S): HA 4.801 4.801 4.573 0.228 RESID 9 (S): CA 56.219 56.219 56.346 -0.127 RESID 9 (S): CB 64.263 64.263 65.695 -1.432 RESID 9 (S): H 7.471 7.471 7.565 -0.094 RESID 10 (I): N 119.738 119.738 121.494 -1.756 RESID 10 (I): HA 4.378 4.378 4.200 0.178 RESID 10 (I): CA 60.082 60.082 61.125 -1.043 RESID 10 (I): CB 39.241 39.241 36.998 2.243 RESID 10 (I): H 7.857 7.857 8.298 -0.441 RESID 11 (C): H 9.732 9.732 8.692 1.040 RESID 12 (S): N 119.584 119.584 122.183 -2.599 RESID 12 (S): HA 4.616 4.616 4.607 0.009 RESID 12 (S): CA 56.713 56.713 57.321 -0.608 RESID 12 (S): CB 65.844 65.844 64.519 1.325 RESID 12 (S): H 8.788 8.788 8.191 0.597 RESID 13 (L): N 123.958 123.958 119.308 4.650 RESID 13 (L): HA 3.871 3.871 4.040 -0.169 RESID 13 (L): CA 58.502 58.502 57.580 0.922 RESID 13 (L): CB 41.333 41.333 40.647 0.686 RESID 13 (L): H 8.647 8.647 8.532 0.115 RESID 14 (Y): N 117.677 117.677 117.388 0.289 RESID 14 (Y): HA 4.176 4.176 4.760 -0.584 RESID 14 (Y): CA 60.217 60.217 59.937 0.280 RESID 14 (Y): CB 37.838 37.838 37.398 0.440 RESID 14 (Y): H 7.509 7.509 7.467 0.042 RESID 15 (Q): N 120.146 120.146 117.936 2.210 RESID 15 (Q): HA 4.005 4.005 4.189 -0.184 RESID 15 (Q): CA 58.674 58.674 58.190 0.484 RESID 15 (Q): CB 29.196 29.196 28.498 0.698 RESID 15 (Q): H 7.576 7.576 7.669 -0.093 RESID 16 (L): N 122.310 122.310 120.898 1.412 RESID 16 (L): HA 4.191 4.191 4.173 0.018 RESID 16 (L): CA 58.313 58.313 57.937 0.376 RESID 16 (L): CB 42.194 42.194 41.721 0.473 RESID 16 (L): H 8.116 8.116 8.099 0.017 RESID 17 (E): N 116.342 116.342 118.855 -2.513 RESID 17 (E): HA 4.210 4.210 4.056 0.154 RESID 17 (E): CA 57.744 57.744 59.368 -1.624 RESID 17 (E): CB 27.748 27.748 29.260 -1.512 RESID 17 (E): H 8.099 8.099 8.307 -0.208 RESID 18 (N): HA 4.501 4.501 4.559 -0.058 RESID 18 (N): CA 54.944 54.944 55.474 -0.530 RESID 18 (N): CB 38.593 38.593 38.358 0.235 RESID 18 (N): H 7.447 7.447 7.885 -0.438 RESID 19 (Y): N 118.955 118.955 117.973 0.982 RESID 19 (Y): HA 4.480 4.480 4.451 0.029 RESID 19 (Y): CA 59.210 59.210 59.989 -0.779 RESID 19 (Y): CB 38.297 38.297 38.030 0.267 RESID 19 (Y): H 7.934 7.934 7.815 0.119 RESID 20 (C): N 118.333 118.333 118.950 -0.617 RESID 20 (C): HA 4.903 4.903 4.800 0.103 RESID 20 (C): CA 53.902 53.902 58.503 -4.601 RESID 20 (C): CB 36.186 36.186 26.591 9.595 RESID 20 (C): H 7.457 7.457 7.735 -0.278 N HA C CA CB H RESID 3 (V): 5.863 -0.307 ----- -0.238 0.364 -0.055 RESID 4 (E): 5.927 0.239 ----- -2.648 -1.012 0.321 RESID 5 (Q): ----- -0.036 ----- 0.022 1.004 0.341 RESID 6 (C): ----- 0.612 ----- ----- ----- 0.030 RESID 7 (C): ----- 0.531 ----- -3.831 11.901 -0.020 RESID 8 (T): 8.866 -0.266 ----- 1.094 -0.495 -0.140 RESID 9 (S): ----- 0.228 ----- -0.127 -1.432 -0.094 RESID 10 (I): -1.756 0.178 ----- -1.043 2.243 -0.441 RESID 11 (C): ----- ----- ----- ----- ----- 1.040 RESID 12 (S): -2.599 0.009 ----- -0.608 1.325 0.597 RESID 13 (L): 4.650 -0.169 ----- 0.922 0.686 0.115 RESID 14 (Y): 0.289 -0.584 ----- 0.280 0.440 0.042 RESID 15 (Q): 2.210 -0.184 ----- 0.484 0.698 -0.093 RESID 16 (L): 1.412 0.018 ----- 0.376 0.473 0.017 RESID 17 (E): -2.513 0.154 ----- -1.624 -1.512 -0.208 RESID 18 (N): ----- -0.058 ----- -0.530 0.235 -0.438 RESID 19 (Y): 0.982 0.029 ----- -0.779 0.267 0.119 RESID 20 (C): -0.617 0.103 ----- -4.601 9.595 -0.278 DATA CS_STAT_INFO N RMS: 3.918 ppm Count: 13 Average Difference: -1.925 +/- 3.552 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 18 Average Difference: -0.034 +/- 0.287 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: 1.775 ppm Count: 16 Average Difference: 0.803 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 3.970 ppm Count: 17 Average Difference: -1.200 +/- 3.900 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 19 Average Difference: -0.049 +/- 0.349 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.743 1.729 RESID 2 (I): HA 3.977 3.977 3.847 0.130 RESID 2 (I): CB 34.077 34.077 38.469 -4.392 RESID 2 (I): H 8.536 8.536 8.435 0.101 RESID 3 (V): N 125.510 125.510 120.026 5.484 RESID 3 (V): HA 3.685 3.685 3.959 -0.274 RESID 3 (V): CA 65.327 65.327 65.255 0.072 RESID 3 (V): CB 32.064 32.064 31.729 0.335 RESID 3 (V): H 8.149 8.149 8.104 0.045 RESID 4 (E): N 125.884 125.884 119.767 6.117 RESID 4 (E): HA 4.275 4.275 3.925 0.350 RESID 4 (E): CA 57.314 57.314 59.958 -2.644 RESID 4 (E): CB 27.989 27.989 29.177 -1.188 RESID 4 (E): H 8.161 8.161 7.822 0.339 RESID 5 (Q): HA 4.100 4.100 4.052 0.048 RESID 5 (Q): CA 58.845 58.845 59.024 -0.179 RESID 5 (Q): CB 29.325 29.325 28.839 0.486 RESID 5 (Q): H 8.299 8.299 7.777 0.522 RESID 6 (C): HA 4.946 4.946 4.402 0.544 RESID 6 (C): H 8.337 8.337 7.814 0.523 RESID 7 (C): HA 4.869 4.869 4.304 0.565 RESID 7 (C): CA 57.236 57.236 62.314 -5.078 RESID 7 (C): CB 38.994 38.994 26.902 12.092 RESID 7 (C): H 8.297 8.297 8.358 -0.061 RESID 8 (T): N 122.151 122.151 113.196 8.955 RESID 8 (T): HA 4.087 4.087 4.332 -0.245 RESID 8 (T): CA 64.845 64.845 64.081 0.764 RESID 8 (T): CB 68.652 68.652 69.362 -0.710 RESID 8 (T): H 8.270 8.270 8.152 0.118 RESID 9 (S): HA 4.801 4.801 4.698 0.103 RESID 9 (S): CA 56.219 56.219 56.683 -0.464 RESID 9 (S): CB 64.263 64.263 64.845 -0.582 RESID 9 (S): H 7.471 7.471 7.696 -0.225 RESID 10 (I): N 119.738 119.738 121.721 -1.983 RESID 10 (I): HA 4.378 4.378 4.200 0.178 RESID 10 (I): CA 60.082 60.082 60.649 -0.567 RESID 10 (I): CB 39.241 39.241 38.525 0.716 RESID 10 (I): H 7.857 7.857 8.284 -0.427 RESID 11 (C): H 9.732 9.732 8.783 0.949 RESID 12 (S): N 119.584 119.584 120.302 -0.718 RESID 12 (S): HA 4.616 4.616 4.577 0.039 RESID 12 (S): CA 56.713 56.713 57.419 -0.706 RESID 12 (S): CB 65.844 65.844 64.438 1.406 RESID 12 (S): H 8.788 8.788 8.473 0.315 RESID 13 (L): N 123.958 123.958 119.360 4.598 RESID 13 (L): HA 3.871 3.871 4.033 -0.162 RESID 13 (L): CA 58.502 58.502 57.677 0.825 RESID 13 (L): CB 41.333 41.333 40.584 0.749 RESID 13 (L): H 8.647 8.647 8.550 0.097 RESID 14 (Y): N 117.677 117.677 117.426 0.251 RESID 14 (Y): HA 4.176 4.176 4.687 -0.511 RESID 14 (Y): CA 60.217 60.217 60.014 0.203 RESID 14 (Y): CB 37.838 37.838 37.318 0.520 RESID 14 (Y): H 7.509 7.509 7.454 0.055 RESID 15 (Q): N 120.146 120.146 117.822 2.324 RESID 15 (Q): HA 4.005 4.005 4.184 -0.179 RESID 15 (Q): CA 58.674 58.674 58.188 0.486 RESID 15 (Q): CB 29.196 29.196 28.567 0.629 RESID 15 (Q): H 7.576 7.576 7.620 -0.044 RESID 16 (L): N 122.310 122.310 121.079 1.231 RESID 16 (L): HA 4.191 4.191 4.259 -0.068 RESID 16 (L): CA 58.313 58.313 57.895 0.418 RESID 16 (L): CB 42.194 42.194 41.696 0.498 RESID 16 (L): H 8.116 8.116 8.334 -0.218 RESID 17 (E): N 116.342 116.342 119.289 -2.947 RESID 17 (E): HA 4.210 4.210 4.032 0.178 RESID 17 (E): CA 57.744 57.744 59.378 -1.634 RESID 17 (E): CB 27.748 27.748 29.212 -1.464 RESID 17 (E): H 8.099 8.099 8.425 -0.326 RESID 18 (N): HA 4.501 4.501 4.539 -0.038 RESID 18 (N): CA 54.944 54.944 55.698 -0.754 RESID 18 (N): CB 38.593 38.593 38.230 0.363 RESID 18 (N): H 7.447 7.447 7.825 -0.378 RESID 19 (Y): N 118.955 118.955 119.937 -0.982 RESID 19 (Y): HA 4.480 4.480 4.350 0.130 RESID 19 (Y): CA 59.210 59.210 60.854 -1.644 RESID 19 (Y): CB 38.297 38.297 38.491 -0.194 RESID 19 (Y): H 7.934 7.934 8.140 -0.206 RESID 20 (C): N 118.333 118.333 114.575 3.758 RESID 20 (C): HA 4.903 4.903 4.883 0.020 RESID 20 (C): CA 53.902 53.902 56.481 -2.579 RESID 20 (C): CB 36.186 36.186 27.543 8.643 RESID 20 (C): H 7.457 7.457 7.956 -0.499 N HA C CA CB H RESID 3 (V): 5.484 -0.274 ----- 0.072 0.335 0.045 RESID 4 (E): 6.117 0.350 ----- -2.644 -1.188 0.339 RESID 5 (Q): ----- 0.048 ----- -0.179 0.486 0.522 RESID 6 (C): ----- 0.544 ----- ----- ----- 0.523 RESID 7 (C): ----- 0.565 ----- -5.078 12.092 -0.061 RESID 8 (T): 8.955 -0.245 ----- 0.764 -0.710 0.118 RESID 9 (S): ----- 0.103 ----- -0.464 -0.582 -0.225 RESID 10 (I): -1.983 0.178 ----- -0.567 0.716 -0.427 RESID 11 (C): ----- ----- ----- ----- ----- 0.949 RESID 12 (S): -0.718 0.039 ----- -0.706 1.406 0.315 RESID 13 (L): 4.598 -0.162 ----- 0.825 0.749 0.097 RESID 14 (Y): 0.251 -0.511 ----- 0.203 0.520 0.055 RESID 15 (Q): 2.324 -0.179 ----- 0.486 0.629 -0.044 RESID 16 (L): 1.231 -0.068 ----- 0.418 0.498 -0.218 RESID 17 (E): -2.947 0.178 ----- -1.634 -1.464 -0.326 RESID 18 (N): ----- -0.038 ----- -0.754 0.363 -0.378 RESID 19 (Y): -0.982 0.130 ----- -1.644 -0.194 -0.206 RESID 20 (C): 3.758 0.020 ----- -2.579 8.643 -0.499 DATA CS_STAT_INFO N RMS: 3.991 ppm Count: 13 Average Difference: -2.140 +/- 3.506 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 18 Average Difference: -0.045 +/- 0.274 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: 1.735 ppm Count: 16 Average Difference: 0.843 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 3.828 ppm Count: 17 Average Difference: -1.053 +/- 3.793 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 19 Average Difference: -0.036 +/- 0.373 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.585 0.887 RESID 2 (I): HA 3.977 3.977 3.733 0.244 RESID 2 (I): CB 34.077 34.077 38.260 -4.183 RESID 2 (I): H 8.536 8.536 8.507 0.029 RESID 3 (V): N 125.510 125.510 118.679 6.831 RESID 3 (V): HA 3.685 3.685 3.921 -0.236 RESID 3 (V): CA 65.327 65.327 65.635 -0.308 RESID 3 (V): CB 32.064 32.064 31.576 0.488 RESID 3 (V): H 8.149 8.149 7.974 0.175 RESID 4 (E): N 125.884 125.884 119.493 6.391 RESID 4 (E): HA 4.275 4.275 4.056 0.219 RESID 4 (E): CA 57.314 57.314 59.375 -2.061 RESID 4 (E): CB 27.989 27.989 29.056 -1.067 RESID 4 (E): H 8.161 8.161 7.861 0.300 RESID 5 (Q): HA 4.100 4.100 4.079 0.021 RESID 5 (Q): CA 58.845 58.845 58.398 0.447 RESID 5 (Q): CB 29.325 29.325 28.059 1.266 RESID 5 (Q): H 8.299 8.299 8.090 0.209 RESID 6 (C): HA 4.946 4.946 4.441 0.505 RESID 6 (C): H 8.337 8.337 7.993 0.344 RESID 7 (C): HA 4.869 4.869 4.272 0.597 RESID 7 (C): CA 57.236 57.236 61.968 -4.732 RESID 7 (C): CB 38.994 38.994 27.208 11.786 RESID 7 (C): H 8.297 8.297 8.360 -0.063 RESID 8 (T): N 122.151 122.151 113.628 8.523 RESID 8 (T): HA 4.087 4.087 4.338 -0.251 RESID 8 (T): CA 64.845 64.845 63.863 0.982 RESID 8 (T): CB 68.652 68.652 69.488 -0.836 RESID 8 (T): H 8.270 8.270 8.134 0.136 RESID 9 (S): HA 4.801 4.801 4.707 0.094 RESID 9 (S): CA 56.219 56.219 56.585 -0.366 RESID 9 (S): CB 64.263 64.263 64.600 -0.337 RESID 9 (S): H 7.471 7.471 7.877 -0.406 RESID 10 (I): N 119.738 119.738 122.410 -2.672 RESID 10 (I): HA 4.378 4.378 4.077 0.301 RESID 10 (I): CA 60.082 60.082 61.237 -1.155 RESID 10 (I): CB 39.241 39.241 36.638 2.603 RESID 10 (I): H 7.857 7.857 8.272 -0.415 RESID 11 (C): H 9.732 9.732 8.698 1.034 RESID 12 (S): N 119.584 119.584 121.666 -2.082 RESID 12 (S): HA 4.616 4.616 4.588 0.028 RESID 12 (S): CA 56.713 56.713 57.477 -0.764 RESID 12 (S): CB 65.844 65.844 64.443 1.401 RESID 12 (S): H 8.788 8.788 8.073 0.715 RESID 13 (L): N 123.958 123.958 117.565 6.393 RESID 13 (L): HA 3.871 3.871 4.057 -0.186 RESID 13 (L): CA 58.502 58.502 57.462 1.040 RESID 13 (L): CB 41.333 41.333 40.858 0.475 RESID 13 (L): H 8.647 8.647 8.466 0.181 RESID 14 (Y): N 117.677 117.677 116.595 1.082 RESID 14 (Y): HA 4.176 4.176 4.218 -0.042 RESID 14 (Y): CA 60.217 60.217 61.316 -1.099 RESID 14 (Y): CB 37.838 37.838 37.516 0.322 RESID 14 (Y): H 7.509 7.509 7.031 0.478 RESID 15 (Q): N 120.146 120.146 118.241 1.905 RESID 15 (Q): HA 4.005 4.005 4.143 -0.138 RESID 15 (Q): CA 58.674 58.674 58.595 0.079 RESID 15 (Q): CB 29.196 29.196 28.700 0.496 RESID 15 (Q): H 7.576 7.576 7.615 -0.039 RESID 16 (L): N 122.310 122.310 119.711 2.599 RESID 16 (L): HA 4.191 4.191 4.238 -0.047 RESID 16 (L): CA 58.313 58.313 57.895 0.418 RESID 16 (L): CB 42.194 42.194 41.795 0.398 RESID 16 (L): H 8.116 8.116 8.305 -0.189 RESID 17 (E): N 116.342 116.342 118.841 -2.499 RESID 17 (E): HA 4.210 4.210 4.108 0.102 RESID 17 (E): CA 57.744 57.744 59.270 -1.526 RESID 17 (E): CB 27.748 27.748 28.987 -1.239 RESID 17 (E): H 8.099 8.099 8.262 -0.163 RESID 18 (N): HA 4.501 4.501 4.586 -0.085 RESID 18 (N): CA 54.944 54.944 55.292 -0.348 RESID 18 (N): CB 38.593 38.593 38.120 0.473 RESID 18 (N): H 7.447 7.447 7.751 -0.304 RESID 19 (Y): N 118.955 118.955 117.491 1.464 RESID 19 (Y): HA 4.480 4.480 4.389 0.091 RESID 19 (Y): CA 59.210 59.210 59.543 -0.333 RESID 19 (Y): CB 38.297 38.297 38.553 -0.256 RESID 19 (Y): H 7.934 7.934 7.732 0.202 RESID 20 (C): N 118.333 118.333 120.024 -1.691 RESID 20 (C): HA 4.903 4.903 4.498 0.405 RESID 20 (C): CA 53.902 53.902 59.644 -5.742 RESID 20 (C): CB 36.186 36.186 27.127 9.059 RESID 20 (C): H 7.457 7.457 7.730 -0.273 N HA C CA CB H RESID 3 (V): 6.831 -0.236 ----- -0.308 0.488 0.175 RESID 4 (E): 6.391 0.219 ----- -2.061 -1.067 0.300 RESID 5 (Q): ----- 0.021 ----- 0.447 1.266 0.209 RESID 6 (C): ----- 0.505 ----- ----- ----- 0.344 RESID 7 (C): ----- 0.597 ----- -4.732 11.786 -0.063 RESID 8 (T): 8.523 -0.251 ----- 0.982 -0.836 0.136 RESID 9 (S): ----- 0.094 ----- -0.366 -0.337 -0.406 RESID 10 (I): -2.672 0.301 ----- -1.155 2.603 -0.415 RESID 11 (C): ----- ----- ----- ----- ----- 1.034 RESID 12 (S): -2.082 0.028 ----- -0.764 1.401 0.715 RESID 13 (L): 6.393 -0.186 ----- 1.040 0.475 0.181 RESID 14 (Y): 1.082 -0.042 ----- -1.099 0.322 0.478 RESID 15 (Q): 1.905 -0.138 ----- 0.079 0.496 -0.039 RESID 16 (L): 2.599 -0.047 ----- 0.418 0.398 -0.189 RESID 17 (E): -2.499 0.102 ----- -1.526 -1.239 -0.163 RESID 18 (N): ----- -0.085 ----- -0.348 0.473 -0.304 RESID 19 (Y): 1.464 0.091 ----- -0.333 -0.256 0.202 RESID 20 (C): -1.691 0.405 ----- -5.742 9.059 -0.273 DATA CS_STAT_INFO N RMS: 4.261 ppm Count: 13 Average Difference: -2.087 +/- 3.867 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 18 Average Difference: -0.090 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.061 ppm Count: 16 Average Difference: 0.967 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 3.862 ppm Count: 17 Average Difference: -1.226 +/- 3.775 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 19 Average Difference: -0.103 +/- 0.377 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.400 2.072 RESID 2 (I): HA 3.977 3.977 3.947 0.030 RESID 2 (I): CB 34.077 34.077 38.520 -4.443 RESID 2 (I): H 8.536 8.536 8.480 0.056 RESID 3 (V): N 125.510 125.510 121.529 3.981 RESID 3 (V): HA 3.685 3.685 4.057 -0.372 RESID 3 (V): CA 65.327 65.327 65.512 -0.185 RESID 3 (V): CB 32.064 32.064 31.122 0.942 RESID 3 (V): H 8.149 8.149 8.048 0.101 RESID 4 (E): N 125.884 125.884 119.483 6.401 RESID 4 (E): HA 4.275 4.275 4.034 0.241 RESID 4 (E): CA 57.314 57.314 59.863 -2.549 RESID 4 (E): CB 27.989 27.989 29.359 -1.370 RESID 4 (E): H 8.161 8.161 8.433 -0.272 RESID 5 (Q): HA 4.100 4.100 4.084 0.016 RESID 5 (Q): CA 58.845 58.845 59.082 -0.237 RESID 5 (Q): CB 29.325 29.325 28.850 0.475 RESID 5 (Q): H 8.299 8.299 7.914 0.385 RESID 6 (C): HA 4.946 4.946 4.546 0.400 RESID 6 (C): H 8.337 8.337 7.899 0.438 RESID 7 (C): HA 4.869 4.869 4.492 0.377 RESID 7 (C): CA 57.236 57.236 60.789 -3.553 RESID 7 (C): CB 38.994 38.994 27.091 11.902 RESID 7 (C): H 8.297 8.297 7.810 0.487 RESID 8 (T): N 122.151 122.151 114.667 7.484 RESID 8 (T): HA 4.087 4.087 4.304 -0.217 RESID 8 (T): CA 64.845 64.845 63.977 0.868 RESID 8 (T): CB 68.652 68.652 69.438 -0.786 RESID 8 (T): H 8.270 8.270 8.218 0.052 RESID 9 (S): HA 4.801 4.801 4.714 0.087 RESID 9 (S): CA 56.219 56.219 56.670 -0.451 RESID 9 (S): CB 64.263 64.263 64.928 -0.665 RESID 9 (S): H 7.471 7.471 7.703 -0.232 RESID 10 (I): N 119.738 119.738 121.921 -2.183 RESID 10 (I): HA 4.378 4.378 4.147 0.231 RESID 10 (I): CA 60.082 60.082 60.896 -0.814 RESID 10 (I): CB 39.241 39.241 38.185 1.056 RESID 10 (I): H 7.857 7.857 8.347 -0.490 RESID 11 (C): H 9.732 9.732 8.883 0.849 RESID 12 (S): N 119.584 119.584 121.220 -1.636 RESID 12 (S): HA 4.616 4.616 4.585 0.031 RESID 12 (S): CA 56.713 56.713 57.481 -0.768 RESID 12 (S): CB 65.844 65.844 64.430 1.414 RESID 12 (S): H 8.788 8.788 8.524 0.264 RESID 13 (L): N 123.958 123.958 117.710 6.248 RESID 13 (L): HA 3.871 3.871 4.023 -0.152 RESID 13 (L): CA 58.502 58.502 57.558 0.944 RESID 13 (L): CB 41.333 41.333 40.874 0.459 RESID 13 (L): H 8.647 8.647 8.498 0.149 RESID 14 (Y): N 117.677 117.677 117.018 0.659 RESID 14 (Y): HA 4.176 4.176 4.217 -0.041 RESID 14 (Y): CA 60.217 60.217 61.284 -1.067 RESID 14 (Y): CB 37.838 37.838 37.637 0.201 RESID 14 (Y): H 7.509 7.509 7.252 0.257 RESID 15 (Q): N 120.146 120.146 117.742 2.404 RESID 15 (Q): HA 4.005 4.005 4.217 -0.212 RESID 15 (Q): CA 58.674 58.674 58.034 0.640 RESID 15 (Q): CB 29.196 29.196 28.712 0.484 RESID 15 (Q): H 7.576 7.576 7.673 -0.097 RESID 16 (L): N 122.310 122.310 121.075 1.235 RESID 16 (L): HA 4.191 4.191 4.220 -0.029 RESID 16 (L): CA 58.313 58.313 57.899 0.414 RESID 16 (L): CB 42.194 42.194 41.552 0.642 RESID 16 (L): H 8.116 8.116 8.635 -0.519 RESID 17 (E): N 116.342 116.342 119.254 -2.912 RESID 17 (E): HA 4.210 4.210 4.094 0.116 RESID 17 (E): CA 57.744 57.744 59.077 -1.333 RESID 17 (E): CB 27.748 27.748 28.829 -1.081 RESID 17 (E): H 8.099 8.099 8.252 -0.153 RESID 18 (N): HA 4.501 4.501 4.534 -0.033 RESID 18 (N): CA 54.944 54.944 55.607 -0.663 RESID 18 (N): CB 38.593 38.593 38.261 0.332 RESID 18 (N): H 7.447 7.447 7.877 -0.430 RESID 19 (Y): N 118.955 118.955 119.700 -0.745 RESID 19 (Y): HA 4.480 4.480 4.399 0.081 RESID 19 (Y): CA 59.210 59.210 60.674 -1.464 RESID 19 (Y): CB 38.297 38.297 38.525 -0.228 RESID 19 (Y): H 7.934 7.934 8.174 -0.240 RESID 20 (C): N 118.333 118.333 114.423 3.910 RESID 20 (C): HA 4.903 4.903 4.901 0.002 RESID 20 (C): CA 53.902 53.902 56.453 -2.551 RESID 20 (C): CB 36.186 36.186 27.689 8.497 RESID 20 (C): H 7.457 7.457 7.989 -0.532 N HA C CA CB H RESID 3 (V): 3.981 -0.372 ----- -0.185 0.942 0.101 RESID 4 (E): 6.401 0.241 ----- -2.549 -1.370 -0.272 RESID 5 (Q): ----- 0.016 ----- -0.237 0.475 0.385 RESID 6 (C): ----- 0.400 ----- ----- ----- 0.438 RESID 7 (C): ----- 0.377 ----- -3.553 11.902 0.487 RESID 8 (T): 7.484 -0.217 ----- 0.868 -0.786 0.052 RESID 9 (S): ----- 0.087 ----- -0.451 -0.665 -0.232 RESID 10 (I): -2.183 0.231 ----- -0.814 1.056 -0.490 RESID 11 (C): ----- ----- ----- ----- ----- 0.849 RESID 12 (S): -1.636 0.031 ----- -0.768 1.414 0.264 RESID 13 (L): 6.248 -0.152 ----- 0.944 0.459 0.149 RESID 14 (Y): 0.659 -0.041 ----- -1.067 0.201 0.257 RESID 15 (Q): 2.404 -0.212 ----- 0.640 0.484 -0.097 RESID 16 (L): 1.235 -0.029 ----- 0.414 0.642 -0.519 RESID 17 (E): -2.912 0.116 ----- -1.333 -1.081 -0.153 RESID 18 (N): ----- -0.033 ----- -0.663 0.332 -0.430 RESID 19 (Y): -0.745 0.081 ----- -1.464 -0.228 -0.240 RESID 20 (C): 3.910 0.002 ----- -2.551 8.497 -0.532 DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 13 Average Difference: -2.071 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 18 Average Difference: -0.031 +/- 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: 1.477 ppm Count: 16 Average Difference: 0.798 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 3.781 ppm Count: 17 Average Difference: -1.049 +/- 3.744 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 19 Average Difference: -0.004 +/- 0.385 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.523 1.949 RESID 2 (I): HA 3.977 3.977 4.101 -0.124 RESID 2 (I): CB 34.077 34.077 38.428 -4.351 RESID 2 (I): H 8.536 8.536 8.531 0.005 RESID 3 (V): N 125.510 125.510 119.531 5.979 RESID 3 (V): HA 3.685 3.685 4.005 -0.320 RESID 3 (V): CA 65.327 65.327 65.589 -0.262 RESID 3 (V): CB 32.064 32.064 31.732 0.332 RESID 3 (V): H 8.149 8.149 8.183 -0.034 RESID 4 (E): N 125.884 125.884 120.027 5.857 RESID 4 (E): HA 4.275 4.275 4.008 0.267 RESID 4 (E): CA 57.314 57.314 60.130 -2.816 RESID 4 (E): CB 27.989 27.989 29.098 -1.109 RESID 4 (E): H 8.161 8.161 7.707 0.454 RESID 5 (Q): HA 4.100 4.100 4.047 0.053 RESID 5 (Q): CA 58.845 58.845 59.039 -0.194 RESID 5 (Q): CB 29.325 29.325 28.749 0.576 RESID 5 (Q): H 8.299 8.299 8.061 0.238 RESID 6 (C): HA 4.946 4.946 4.353 0.593 RESID 6 (C): H 8.337 8.337 8.212 0.125 RESID 7 (C): HA 4.869 4.869 4.359 0.510 RESID 7 (C): CA 57.236 57.236 61.831 -4.595 RESID 7 (C): CB 38.994 38.994 27.041 11.953 RESID 7 (C): H 8.297 8.297 8.201 0.096 RESID 8 (T): N 122.151 122.151 113.279 8.872 RESID 8 (T): HA 4.087 4.087 4.397 -0.310 RESID 8 (T): CA 64.845 64.845 63.963 0.882 RESID 8 (T): CB 68.652 68.652 69.426 -0.774 RESID 8 (T): H 8.270 8.270 8.176 0.094 RESID 9 (S): HA 4.801 4.801 4.664 0.137 RESID 9 (S): CA 56.219 56.219 56.768 -0.549 RESID 9 (S): CB 64.263 64.263 65.091 -0.828 RESID 9 (S): H 7.471 7.471 7.638 -0.167 RESID 10 (I): N 119.738 119.738 122.385 -2.647 RESID 10 (I): HA 4.378 4.378 4.073 0.305 RESID 10 (I): CA 60.082 60.082 61.489 -1.407 RESID 10 (I): CB 39.241 39.241 37.035 2.205 RESID 10 (I): H 7.857 7.857 8.261 -0.404 RESID 11 (C): H 9.732 9.732 8.707 1.025 RESID 12 (S): N 119.584 119.584 121.716 -2.132 RESID 12 (S): HA 4.616 4.616 4.565 0.051 RESID 12 (S): CA 56.713 56.713 57.517 -0.804 RESID 12 (S): CB 65.844 65.844 64.460 1.384 RESID 12 (S): H 8.788 8.788 8.060 0.728 RESID 13 (L): N 123.958 123.958 119.023 4.935 RESID 13 (L): HA 3.871 3.871 4.045 -0.174 RESID 13 (L): CA 58.502 58.502 57.629 0.873 RESID 13 (L): CB 41.333 41.333 40.607 0.726 RESID 13 (L): H 8.647 8.647 8.562 0.085 RESID 14 (Y): N 117.677 117.677 117.611 0.066 RESID 14 (Y): HA 4.176 4.176 4.682 -0.506 RESID 14 (Y): CA 60.217 60.217 60.181 0.036 RESID 14 (Y): CB 37.838 37.838 37.355 0.483 RESID 14 (Y): H 7.509 7.509 7.513 -0.004 RESID 15 (Q): N 120.146 120.146 118.086 2.060 RESID 15 (Q): HA 4.005 4.005 4.152 -0.147 RESID 15 (Q): CA 58.674 58.674 58.307 0.367 RESID 15 (Q): CB 29.196 29.196 28.518 0.678 RESID 15 (Q): H 7.576 7.576 7.627 -0.051 RESID 16 (L): N 122.310 122.310 119.777 2.533 RESID 16 (L): HA 4.191 4.191 4.192 -0.001 RESID 16 (L): CA 58.313 58.313 57.804 0.509 RESID 16 (L): CB 42.194 42.194 41.823 0.371 RESID 16 (L): H 8.116 8.116 8.148 -0.032 RESID 17 (E): N 116.342 116.342 119.198 -2.856 RESID 17 (E): HA 4.210 4.210 4.051 0.159 RESID 17 (E): CA 57.744 57.744 59.462 -1.718 RESID 17 (E): CB 27.748 27.748 29.229 -1.481 RESID 17 (E): H 8.099 8.099 8.328 -0.229 RESID 18 (N): HA 4.501 4.501 4.564 -0.063 RESID 18 (N): CA 54.944 54.944 55.606 -0.662 RESID 18 (N): CB 38.593 38.593 38.499 0.094 RESID 18 (N): H 7.447 7.447 7.739 -0.292 RESID 19 (Y): N 118.955 118.955 117.700 1.255 RESID 19 (Y): HA 4.480 4.480 4.368 0.112 RESID 19 (Y): CA 59.210 59.210 59.869 -0.659 RESID 19 (Y): CB 38.297 38.297 38.688 -0.391 RESID 19 (Y): H 7.934 7.934 7.720 0.214 RESID 20 (C): N 118.333 118.333 120.081 -1.748 RESID 20 (C): HA 4.903 4.903 4.533 0.370 RESID 20 (C): CA 53.902 53.902 59.087 -5.185 RESID 20 (C): CB 36.186 36.186 25.488 10.698 RESID 20 (C): H 7.457 7.457 7.653 -0.196 N HA C CA CB H RESID 3 (V): 5.979 -0.320 ----- -0.262 0.332 -0.034 RESID 4 (E): 5.857 0.267 ----- -2.816 -1.109 0.454 RESID 5 (Q): ----- 0.053 ----- -0.194 0.576 0.238 RESID 6 (C): ----- 0.593 ----- ----- ----- 0.125 RESID 7 (C): ----- 0.510 ----- -4.595 11.953 0.096 RESID 8 (T): 8.872 -0.310 ----- 0.882 -0.774 0.094 RESID 9 (S): ----- 0.137 ----- -0.549 -0.828 -0.167 RESID 10 (I): -2.647 0.305 ----- -1.407 2.205 -0.404 RESID 11 (C): ----- ----- ----- ----- ----- 1.025 RESID 12 (S): -2.132 0.051 ----- -0.804 1.384 0.728 RESID 13 (L): 4.935 -0.174 ----- 0.873 0.726 0.085 RESID 14 (Y): 0.066 -0.506 ----- 0.036 0.483 -0.004 RESID 15 (Q): 2.060 -0.147 ----- 0.367 0.678 -0.051 RESID 16 (L): 2.533 -0.001 ----- 0.509 0.371 -0.032 RESID 17 (E): -2.856 0.159 ----- -1.718 -1.481 -0.229 RESID 18 (N): ----- -0.063 ----- -0.662 0.094 -0.292 RESID 19 (Y): 1.255 0.112 ----- -0.659 -0.391 0.214 RESID 20 (C): -1.748 0.370 ----- -5.185 10.698 -0.196 DATA CS_STAT_INFO N RMS: 4.038 ppm Count: 13 Average Difference: -1.856 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 18 Average Difference: -0.051 +/- 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: 2.011 ppm Count: 16 Average Difference: 1.011 +/- 1.795 ppm DATA CS_STAT_INFO CB RMS: 4.128 ppm Count: 17 Average Difference: -1.210 +/- 4.068 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 19 Average Difference: -0.087 +/- 0.346 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.277 1.195 RESID 2 (I): HA 3.977 3.977 3.889 0.088 RESID 2 (I): CB 34.077 34.077 38.447 -4.370 RESID 2 (I): H 8.536 8.536 8.552 -0.016 RESID 3 (V): N 125.510 125.510 120.132 5.378 RESID 3 (V): HA 3.685 3.685 3.971 -0.286 RESID 3 (V): CA 65.327 65.327 65.570 -0.243 RESID 3 (V): CB 32.064 32.064 31.677 0.387 RESID 3 (V): H 8.149 8.149 8.084 0.065 RESID 4 (E): N 125.884 125.884 119.720 6.164 RESID 4 (E): HA 4.275 4.275 3.926 0.349 RESID 4 (E): CA 57.314 57.314 60.077 -2.763 RESID 4 (E): CB 27.989 27.989 29.172 -1.183 RESID 4 (E): H 8.161 8.161 7.933 0.228 RESID 5 (Q): HA 4.100 4.100 4.024 0.076 RESID 5 (Q): CA 58.845 58.845 59.214 -0.369 RESID 5 (Q): CB 29.325 29.325 28.744 0.581 RESID 5 (Q): H 8.299 8.299 7.907 0.392 RESID 6 (C): HA 4.946 4.946 4.376 0.570 RESID 6 (C): H 8.337 8.337 8.109 0.228 RESID 7 (C): HA 4.869 4.869 4.287 0.582 RESID 7 (C): CA 57.236 57.236 61.951 -4.715 RESID 7 (C): CB 38.994 38.994 26.890 12.104 RESID 7 (C): H 8.297 8.297 8.454 -0.157 RESID 8 (T): N 122.151 122.151 113.810 8.341 RESID 8 (T): HA 4.087 4.087 4.429 -0.342 RESID 8 (T): CA 64.845 64.845 63.875 0.970 RESID 8 (T): CB 68.652 68.652 69.019 -0.367 RESID 8 (T): H 8.270 8.270 8.329 -0.059 RESID 9 (S): HA 4.801 4.801 4.638 0.163 RESID 9 (S): CA 56.219 56.219 56.988 -0.769 RESID 9 (S): CB 64.263 64.263 65.229 -0.966 RESID 9 (S): H 7.471 7.471 7.808 -0.337 RESID 10 (I): N 119.738 119.738 120.925 -1.187 RESID 10 (I): HA 4.378 4.378 4.043 0.335 RESID 10 (I): CA 60.082 60.082 61.581 -1.500 RESID 10 (I): CB 39.241 39.241 36.614 2.627 RESID 10 (I): H 7.857 7.857 8.189 -0.332 RESID 11 (C): H 9.732 9.732 8.869 0.863 RESID 12 (S): N 119.584 119.584 119.293 0.291 RESID 12 (S): HA 4.616 4.616 4.869 -0.253 RESID 12 (S): CA 56.713 56.713 57.022 -0.309 RESID 12 (S): CB 65.844 65.844 65.655 0.189 RESID 12 (S): H 8.788 8.788 8.701 0.087 RESID 13 (L): N 123.958 123.958 118.807 5.151 RESID 13 (L): HA 3.871 3.871 4.048 -0.177 RESID 13 (L): CA 58.502 58.502 57.610 0.892 RESID 13 (L): CB 41.333 41.333 40.941 0.392 RESID 13 (L): H 8.647 8.647 8.526 0.121 RESID 14 (Y): N 117.677 117.677 117.376 0.301 RESID 14 (Y): HA 4.176 4.176 4.626 -0.450 RESID 14 (Y): CA 60.217 60.217 60.475 -0.258 RESID 14 (Y): CB 37.838 37.838 37.441 0.397 RESID 14 (Y): H 7.509 7.509 7.208 0.301 RESID 15 (Q): N 120.146 120.146 117.260 2.886 RESID 15 (Q): HA 4.005 4.005 4.187 -0.182 RESID 15 (Q): CA 58.674 58.674 57.612 1.062 RESID 15 (Q): CB 29.196 29.196 28.459 0.737 RESID 15 (Q): H 7.576 7.576 7.642 -0.066 RESID 16 (L): N 122.310 122.310 121.106 1.204 RESID 16 (L): HA 4.191 4.191 4.149 0.042 RESID 16 (L): CA 58.313 58.313 58.006 0.307 RESID 16 (L): CB 42.194 42.194 41.644 0.550 RESID 16 (L): H 8.116 8.116 8.489 -0.373 RESID 17 (E): N 116.342 116.342 118.889 -2.547 RESID 17 (E): HA 4.210 4.210 4.042 0.168 RESID 17 (E): CA 57.744 57.744 59.425 -1.681 RESID 17 (E): CB 27.748 27.748 29.263 -1.515 RESID 17 (E): H 8.099 8.099 8.381 -0.282 RESID 18 (N): HA 4.501 4.501 4.542 -0.041 RESID 18 (N): CA 54.944 54.944 54.976 -0.032 RESID 18 (N): CB 38.593 38.593 38.344 0.249 RESID 18 (N): H 7.447 7.447 7.823 -0.376 RESID 19 (Y): N 118.955 118.955 117.483 1.472 RESID 19 (Y): HA 4.480 4.480 4.386 0.094 RESID 19 (Y): CA 59.210 59.210 59.614 -0.404 RESID 19 (Y): CB 38.297 38.297 38.430 -0.133 RESID 19 (Y): H 7.934 7.934 7.607 0.327 RESID 20 (C): N 118.333 118.333 119.310 -0.977 RESID 20 (C): HA 4.903 4.903 4.549 0.354 RESID 20 (C): CA 53.902 53.902 58.824 -4.922 RESID 20 (C): CB 36.186 36.186 27.591 8.595 RESID 20 (C): H 7.457 7.457 7.653 -0.196 N HA C CA CB H RESID 3 (V): 5.378 -0.286 ----- -0.243 0.387 0.065 RESID 4 (E): 6.164 0.349 ----- -2.763 -1.183 0.228 RESID 5 (Q): ----- 0.076 ----- -0.369 0.581 0.392 RESID 6 (C): ----- 0.570 ----- ----- ----- 0.228 RESID 7 (C): ----- 0.582 ----- -4.715 12.104 -0.157 RESID 8 (T): 8.341 -0.342 ----- 0.970 -0.367 -0.059 RESID 9 (S): ----- 0.163 ----- -0.769 -0.966 -0.337 RESID 10 (I): -1.187 0.335 ----- -1.500 2.627 -0.332 RESID 11 (C): ----- ----- ----- ----- ----- 0.863 RESID 12 (S): 0.291 -0.253 ----- -0.309 0.189 0.087 RESID 13 (L): 5.151 -0.177 ----- 0.892 0.392 0.121 RESID 14 (Y): 0.301 -0.450 ----- -0.258 0.397 0.301 RESID 15 (Q): 2.886 -0.182 ----- 1.062 0.737 -0.066 RESID 16 (L): 1.204 0.042 ----- 0.307 0.550 -0.373 RESID 17 (E): -2.547 0.168 ----- -1.681 -1.515 -0.282 RESID 18 (N): ----- -0.041 ----- -0.032 0.249 -0.376 RESID 19 (Y): 1.472 0.094 ----- -0.404 -0.133 0.327 RESID 20 (C): -0.977 0.354 ----- -4.922 8.595 -0.196 DATA CS_STAT_INFO N RMS: 3.777 ppm Count: 13 Average Difference: -2.129 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 18 Average Difference: -0.061 +/- 0.304 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: 1.988 ppm Count: 16 Average Difference: 0.921 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 3.857 ppm Count: 17 Average Difference: -1.075 +/- 3.818 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 19 Average Difference: -0.022 +/- 0.322 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.447 3.025 RESID 2 (I): HA 3.977 3.977 3.767 0.210 RESID 2 (I): CB 34.077 34.077 38.364 -4.287 RESID 2 (I): H 8.536 8.536 8.468 0.068 RESID 3 (V): N 125.510 125.510 119.620 5.890 RESID 3 (V): HA 3.685 3.685 3.969 -0.284 RESID 3 (V): CA 65.327 65.327 66.302 -0.975 RESID 3 (V): CB 32.064 32.064 31.496 0.568 RESID 3 (V): H 8.149 8.149 8.075 0.074 RESID 4 (E): N 125.884 125.884 119.379 6.505 RESID 4 (E): HA 4.275 4.275 4.051 0.224 RESID 4 (E): CA 57.314 57.314 59.764 -2.450 RESID 4 (E): CB 27.989 27.989 29.038 -1.049 RESID 4 (E): H 8.161 8.161 7.830 0.331 RESID 5 (Q): HA 4.100 4.100 4.108 -0.008 RESID 5 (Q): CA 58.845 58.845 58.441 0.404 RESID 5 (Q): CB 29.325 29.325 28.096 1.229 RESID 5 (Q): H 8.299 8.299 7.915 0.384 RESID 6 (C): HA 4.946 4.946 4.430 0.516 RESID 6 (C): H 8.337 8.337 7.885 0.452 RESID 7 (C): HA 4.869 4.869 4.303 0.566 RESID 7 (C): CA 57.236 57.236 61.868 -4.632 RESID 7 (C): CB 38.994 38.994 27.205 11.789 RESID 7 (C): H 8.297 8.297 8.432 -0.135 RESID 8 (T): N 122.151 122.151 113.553 8.598 RESID 8 (T): HA 4.087 4.087 4.335 -0.248 RESID 8 (T): CA 64.845 64.845 63.826 1.019 RESID 8 (T): CB 68.652 68.652 69.427 -0.775 RESID 8 (T): H 8.270 8.270 8.207 0.063 RESID 9 (S): HA 4.801 4.801 4.702 0.099 RESID 9 (S): CA 56.219 56.219 56.603 -0.384 RESID 9 (S): CB 64.263 64.263 64.774 -0.511 RESID 9 (S): H 7.471 7.471 7.738 -0.267 RESID 10 (I): N 119.738 119.738 122.414 -2.676 RESID 10 (I): HA 4.378 4.378 4.185 0.193 RESID 10 (I): CA 60.082 60.082 60.490 -0.408 RESID 10 (I): CB 39.241 39.241 36.543 2.698 RESID 10 (I): H 7.857 7.857 8.291 -0.434 RESID 11 (C): H 9.732 9.732 8.888 0.844 RESID 12 (S): N 119.584 119.584 119.647 -0.063 RESID 12 (S): HA 4.616 4.616 4.611 0.005 RESID 12 (S): CA 56.713 56.713 57.116 -0.403 RESID 12 (S): CB 65.844 65.844 64.481 1.363 RESID 12 (S): H 8.788 8.788 8.552 0.236 RESID 13 (L): N 123.958 123.958 120.183 3.775 RESID 13 (L): HA 3.871 3.871 4.030 -0.159 RESID 13 (L): CA 58.502 58.502 57.297 1.205 RESID 13 (L): CB 41.333 41.333 41.139 0.194 RESID 13 (L): H 8.647 8.647 8.578 0.069 RESID 14 (Y): N 117.677 117.677 117.092 0.585 RESID 14 (Y): HA 4.176 4.176 4.202 -0.026 RESID 14 (Y): CA 60.217 60.217 61.242 -1.024 RESID 14 (Y): CB 37.838 37.838 37.526 0.312 RESID 14 (Y): H 7.509 7.509 7.260 0.249 RESID 15 (Q): N 120.146 120.146 117.495 2.651 RESID 15 (Q): HA 4.005 4.005 4.246 -0.241 RESID 15 (Q): CA 58.674 58.674 57.864 0.810 RESID 15 (Q): CB 29.196 29.196 28.752 0.444 RESID 15 (Q): H 7.576 7.576 7.806 -0.230 RESID 16 (L): N 122.310 122.310 121.356 0.954 RESID 16 (L): HA 4.191 4.191 4.263 -0.072 RESID 16 (L): CA 58.313 58.313 57.997 0.316 RESID 16 (L): CB 42.194 42.194 41.566 0.629 RESID 16 (L): H 8.116 8.116 8.187 -0.071 RESID 17 (E): N 116.342 116.342 118.918 -2.576 RESID 17 (E): HA 4.210 4.210 4.048 0.162 RESID 17 (E): CA 57.744 57.744 59.323 -1.579 RESID 17 (E): CB 27.748 27.748 28.810 -1.062 RESID 17 (E): H 8.099 8.099 8.375 -0.276 RESID 18 (N): HA 4.501 4.501 4.555 -0.054 RESID 18 (N): CA 54.944 54.944 55.466 -0.522 RESID 18 (N): CB 38.593 38.593 38.256 0.337 RESID 18 (N): H 7.447 7.447 7.855 -0.408 RESID 19 (Y): N 118.955 118.955 117.355 1.600 RESID 19 (Y): HA 4.480 4.480 4.381 0.099 RESID 19 (Y): CA 59.210 59.210 59.735 -0.525 RESID 19 (Y): CB 38.297 38.297 38.474 -0.177 RESID 19 (Y): H 7.934 7.934 7.842 0.092 RESID 20 (C): N 118.333 118.333 118.564 -0.231 RESID 20 (C): HA 4.903 4.903 4.755 0.148 RESID 20 (C): CA 53.902 53.902 57.490 -3.588 RESID 20 (C): CB 36.186 36.186 28.793 7.393 RESID 20 (C): H 7.457 7.457 7.716 -0.259 N HA C CA CB H RESID 3 (V): 5.890 -0.284 ----- -0.975 0.568 0.074 RESID 4 (E): 6.505 0.224 ----- -2.450 -1.049 0.331 RESID 5 (Q): ----- -0.008 ----- 0.404 1.229 0.384 RESID 6 (C): ----- 0.516 ----- ----- ----- 0.452 RESID 7 (C): ----- 0.566 ----- -4.632 11.789 -0.135 RESID 8 (T): 8.598 -0.248 ----- 1.019 -0.775 0.063 RESID 9 (S): ----- 0.099 ----- -0.384 -0.511 -0.267 RESID 10 (I): -2.676 0.193 ----- -0.408 2.698 -0.434 RESID 11 (C): ----- ----- ----- ----- ----- 0.844 RESID 12 (S): -0.063 0.005 ----- -0.403 1.363 0.236 RESID 13 (L): 3.775 -0.159 ----- 1.205 0.194 0.069 RESID 14 (Y): 0.585 -0.026 ----- -1.024 0.312 0.249 RESID 15 (Q): 2.651 -0.241 ----- 0.810 0.444 -0.230 RESID 16 (L): 0.954 -0.072 ----- 0.316 0.629 -0.071 RESID 17 (E): -2.576 0.162 ----- -1.579 -1.062 -0.276 RESID 18 (N): ----- -0.054 ----- -0.522 0.337 -0.408 RESID 19 (Y): 1.600 0.099 ----- -0.525 -0.177 0.092 RESID 20 (C): -0.231 0.148 ----- -3.588 7.393 -0.259 DATA CS_STAT_INFO N RMS: 3.913 ppm Count: 13 Average Difference: -2.157 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 18 Average Difference: -0.063 +/- 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: 1.755 ppm Count: 16 Average Difference: 0.796 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 3.654 ppm Count: 17 Average Difference: -1.123 +/- 3.584 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 19 Average Difference: -0.041 +/- 0.328 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.025 1.447 RESID 2 (I): HA 3.977 3.977 4.046 -0.069 RESID 2 (I): CB 34.077 34.077 38.457 -4.380 RESID 2 (I): H 8.536 8.536 8.588 -0.052 RESID 3 (V): N 125.510 125.510 120.384 5.126 RESID 3 (V): HA 3.685 3.685 3.963 -0.278 RESID 3 (V): CA 65.327 65.327 65.362 -0.035 RESID 3 (V): CB 32.064 32.064 31.633 0.431 RESID 3 (V): H 8.149 8.149 7.996 0.153 RESID 4 (E): N 125.884 125.884 119.679 6.205 RESID 4 (E): HA 4.275 4.275 3.975 0.300 RESID 4 (E): CA 57.314 57.314 59.805 -2.491 RESID 4 (E): CB 27.989 27.989 29.384 -1.395 RESID 4 (E): H 8.161 8.161 7.842 0.319 RESID 5 (Q): HA 4.100 4.100 4.074 0.026 RESID 5 (Q): CA 58.845 58.845 59.019 -0.174 RESID 5 (Q): CB 29.325 29.325 28.742 0.583 RESID 5 (Q): H 8.299 8.299 8.144 0.155 RESID 6 (C): HA 4.946 4.946 4.394 0.552 RESID 6 (C): H 8.337 8.337 8.127 0.210 RESID 7 (C): HA 4.869 4.869 4.273 0.596 RESID 7 (C): CA 57.236 57.236 61.970 -4.734 RESID 7 (C): CB 38.994 38.994 27.034 11.960 RESID 7 (C): H 8.297 8.297 8.348 -0.051 RESID 8 (T): N 122.151 122.151 114.990 7.161 RESID 8 (T): HA 4.087 4.087 4.345 -0.258 RESID 8 (T): CA 64.845 64.845 63.503 1.342 RESID 8 (T): CB 68.652 68.652 69.145 -0.493 RESID 8 (T): H 8.270 8.270 8.209 0.061 RESID 9 (S): HA 4.801 4.801 4.676 0.125 RESID 9 (S): CA 56.219 56.219 56.924 -0.705 RESID 9 (S): CB 64.263 64.263 65.725 -1.462 RESID 9 (S): H 7.471 7.471 8.061 -0.590 RESID 10 (I): N 119.738 119.738 121.353 -1.615 RESID 10 (I): HA 4.378 4.378 4.106 0.272 RESID 10 (I): CA 60.082 60.082 60.851 -0.769 RESID 10 (I): CB 39.241 39.241 36.199 3.042 RESID 10 (I): H 7.857 7.857 8.356 -0.499 RESID 11 (C): H 9.732 9.732 8.806 0.926 RESID 12 (S): N 119.584 119.584 119.906 -0.322 RESID 12 (S): HA 4.616 4.616 4.458 0.158 RESID 12 (S): CA 56.713 56.713 58.759 -2.046 RESID 12 (S): CB 65.844 65.844 64.111 1.733 RESID 12 (S): H 8.788 8.788 7.920 0.868 RESID 13 (L): N 123.958 123.958 120.591 3.367 RESID 13 (L): HA 3.871 3.871 4.045 -0.173 RESID 13 (L): CA 58.502 58.502 57.969 0.533 RESID 13 (L): CB 41.333 41.333 40.731 0.602 RESID 13 (L): H 8.647 8.647 8.566 0.081 RESID 14 (Y): N 117.677 117.677 117.402 0.275 RESID 14 (Y): HA 4.176 4.176 4.242 -0.066 RESID 14 (Y): CA 60.217 60.217 61.087 -0.871 RESID 14 (Y): CB 37.838 37.838 37.260 0.578 RESID 14 (Y): H 7.509 7.509 7.632 -0.123 RESID 15 (Q): N 120.146 120.146 117.858 2.288 RESID 15 (Q): HA 4.005 4.005 4.226 -0.221 RESID 15 (Q): CA 58.674 58.674 57.824 0.850 RESID 15 (Q): CB 29.196 29.196 28.302 0.894 RESID 15 (Q): H 7.576 7.576 7.892 -0.316 RESID 16 (L): N 122.310 122.310 121.163 1.147 RESID 16 (L): HA 4.191 4.191 4.212 -0.021 RESID 16 (L): CA 58.313 58.313 57.896 0.417 RESID 16 (L): CB 42.194 42.194 41.586 0.609 RESID 16 (L): H 8.116 8.116 8.258 -0.141 RESID 17 (E): N 116.342 116.342 118.198 -1.856 RESID 17 (E): HA 4.210 4.210 4.108 0.102 RESID 17 (E): CA 57.744 57.744 58.995 -1.252 RESID 17 (E): CB 27.748 27.748 29.103 -1.355 RESID 17 (E): H 8.099 8.099 8.211 -0.112 RESID 18 (N): HA 4.501 4.501 4.563 -0.062 RESID 18 (N): CA 54.944 54.944 55.324 -0.380 RESID 18 (N): CB 38.593 38.593 38.827 -0.234 RESID 18 (N): H 7.447 7.447 7.839 -0.392 RESID 19 (Y): N 118.955 118.955 118.074 0.881 RESID 19 (Y): HA 4.480 4.480 4.427 0.053 RESID 19 (Y): CA 59.210 59.210 59.602 -0.392 RESID 19 (Y): CB 38.297 38.297 38.812 -0.515 RESID 19 (Y): H 7.934 7.934 7.719 0.215 RESID 20 (C): N 118.333 118.333 120.723 -2.390 RESID 20 (C): HA 4.903 4.903 4.414 0.489 RESID 20 (C): CA 53.902 53.902 59.798 -5.896 RESID 20 (C): CB 36.186 36.186 25.002 11.184 RESID 20 (C): H 7.457 7.457 7.631 -0.174 N HA C CA CB H RESID 3 (V): 5.126 -0.278 ----- -0.035 0.431 0.153 RESID 4 (E): 6.205 0.300 ----- -2.491 -1.395 0.319 RESID 5 (Q): ----- 0.026 ----- -0.174 0.583 0.155 RESID 6 (C): ----- 0.552 ----- ----- ----- 0.210 RESID 7 (C): ----- 0.596 ----- -4.734 11.960 -0.051 RESID 8 (T): 7.161 -0.258 ----- 1.342 -0.493 0.061 RESID 9 (S): ----- 0.125 ----- -0.705 -1.462 -0.590 RESID 10 (I): -1.615 0.272 ----- -0.769 3.042 -0.499 RESID 11 (C): ----- ----- ----- ----- ----- 0.926 RESID 12 (S): -0.322 0.158 ----- -2.046 1.733 0.868 RESID 13 (L): 3.367 -0.173 ----- 0.533 0.602 0.081 RESID 14 (Y): 0.275 -0.066 ----- -0.871 0.578 -0.123 RESID 15 (Q): 2.288 -0.221 ----- 0.850 0.894 -0.316 RESID 16 (L): 1.147 -0.021 ----- 0.417 0.609 -0.141 RESID 17 (E): -1.856 0.102 ----- -1.252 -1.355 -0.112 RESID 18 (N): ----- -0.062 ----- -0.380 -0.234 -0.392 RESID 19 (Y): 0.881 0.053 ----- -0.392 -0.515 0.215 RESID 20 (C): -2.390 0.489 ----- -5.896 11.184 -0.174 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 13 Average Difference: -1.670 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 18 Average Difference: -0.085 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.155 ppm Count: 16 Average Difference: 1.038 +/- 1.950 ppm DATA CS_STAT_INFO CB RMS: 4.260 ppm Count: 17 Average Difference: -1.281 +/- 4.187 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 19 Average Difference: -0.028 +/- 0.393 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.593 0.879 RESID 2 (I): HA 3.977 3.977 3.891 0.086 RESID 2 (I): CB 34.077 34.077 38.446 -4.369 RESID 2 (I): H 8.536 8.536 8.568 -0.032 RESID 3 (V): N 125.510 125.510 120.279 5.231 RESID 3 (V): HA 3.685 3.685 4.029 -0.344 RESID 3 (V): CA 65.327 65.327 66.013 -0.686 RESID 3 (V): CB 32.064 32.064 31.215 0.849 RESID 3 (V): H 8.149 8.149 8.017 0.132 RESID 4 (E): N 125.884 125.884 118.879 7.005 RESID 4 (E): HA 4.275 4.275 4.091 0.184 RESID 4 (E): CA 57.314 57.314 59.350 -2.037 RESID 4 (E): CB 27.989 27.989 28.440 -0.451 RESID 4 (E): H 8.161 8.161 8.559 -0.398 RESID 5 (Q): HA 4.100 4.100 4.085 0.015 RESID 5 (Q): CA 58.845 58.845 59.193 -0.348 RESID 5 (Q): CB 29.325 29.325 28.874 0.451 RESID 5 (Q): H 8.299 8.299 7.735 0.564 RESID 6 (C): HA 4.946 4.946 4.606 0.340 RESID 6 (C): H 8.337 8.337 8.222 0.115 RESID 7 (C): HA 4.869 4.869 4.399 0.470 RESID 7 (C): CA 57.236 57.236 61.453 -4.218 RESID 7 (C): CB 38.994 38.994 26.951 12.043 RESID 7 (C): H 8.297 8.297 8.096 0.201 RESID 8 (T): N 122.151 122.151 114.698 7.453 RESID 8 (T): HA 4.087 4.087 4.383 -0.296 RESID 8 (T): CA 64.845 64.845 63.729 1.116 RESID 8 (T): CB 68.652 68.652 69.706 -1.054 RESID 8 (T): H 8.270 8.270 8.261 0.009 RESID 9 (S): HA 4.801 4.801 4.778 0.023 RESID 9 (S): CA 56.219 56.219 56.806 -0.587 RESID 9 (S): CB 64.263 64.263 65.618 -1.355 RESID 9 (S): H 7.471 7.471 7.798 -0.327 RESID 10 (I): N 119.738 119.738 122.129 -2.391 RESID 10 (I): HA 4.378 4.378 3.979 0.399 RESID 10 (I): CA 60.082 60.082 61.960 -1.878 RESID 10 (I): CB 39.241 39.241 37.419 1.822 RESID 10 (I): H 7.857 7.857 8.516 -0.659 RESID 11 (C): H 9.732 9.732 8.322 1.410 RESID 12 (S): N 119.584 119.584 117.740 1.844 RESID 12 (S): HA 4.616 4.616 4.401 0.215 RESID 12 (S): CA 56.713 56.713 57.947 -1.234 RESID 12 (S): CB 65.844 65.844 64.172 1.672 RESID 12 (S): H 8.788 8.788 8.122 0.666 RESID 13 (L): N 123.958 123.958 117.182 6.776 RESID 13 (L): HA 3.871 3.871 4.013 -0.142 RESID 13 (L): CA 58.502 58.502 57.411 1.091 RESID 13 (L): CB 41.333 41.333 40.939 0.394 RESID 13 (L): H 8.647 8.647 8.480 0.167 RESID 14 (Y): N 117.677 117.677 116.619 1.058 RESID 14 (Y): HA 4.176 4.176 4.220 -0.044 RESID 14 (Y): CA 60.217 60.217 61.102 -0.885 RESID 14 (Y): CB 37.838 37.838 37.502 0.336 RESID 14 (Y): H 7.509 7.509 7.288 0.221 RESID 15 (Q): N 120.146 120.146 117.370 2.776 RESID 15 (Q): HA 4.005 4.005 4.240 -0.235 RESID 15 (Q): CA 58.674 58.674 57.901 0.773 RESID 15 (Q): CB 29.196 29.196 28.861 0.335 RESID 15 (Q): H 7.576 7.576 7.869 -0.293 RESID 16 (L): N 122.310 122.310 121.027 1.283 RESID 16 (L): HA 4.191 4.191 4.291 -0.100 RESID 16 (L): CA 58.313 58.313 57.955 0.358 RESID 16 (L): CB 42.194 42.194 41.447 0.747 RESID 16 (L): H 8.116 8.116 8.234 -0.118 RESID 17 (E): N 116.342 116.342 119.245 -2.903 RESID 17 (E): HA 4.210 4.210 4.033 0.177 RESID 17 (E): CA 57.744 57.744 59.421 -1.677 RESID 17 (E): CB 27.748 27.748 28.856 -1.108 RESID 17 (E): H 8.099 8.099 8.235 -0.136 RESID 18 (N): HA 4.501 4.501 4.503 -0.002 RESID 18 (N): CA 54.944 54.944 55.276 -0.332 RESID 18 (N): CB 38.593 38.593 38.442 0.151 RESID 18 (N): H 7.447 7.447 7.840 -0.393 RESID 19 (Y): N 118.955 118.955 116.473 2.482 RESID 19 (Y): HA 4.480 4.480 4.440 0.040 RESID 19 (Y): CA 59.210 59.210 58.977 0.232 RESID 19 (Y): CB 38.297 38.297 38.415 -0.118 RESID 19 (Y): H 7.934 7.934 7.720 0.214 RESID 20 (C): N 118.333 118.333 120.093 -1.760 RESID 20 (C): HA 4.903 4.903 4.431 0.472 RESID 20 (C): CA 53.902 53.902 59.354 -5.452 RESID 20 (C): CB 36.186 36.186 27.266 8.920 RESID 20 (C): H 7.457 7.457 7.745 -0.288 N HA C CA CB H RESID 3 (V): 5.231 -0.344 ----- -0.686 0.849 0.132 RESID 4 (E): 7.005 0.184 ----- -2.037 -0.451 -0.398 RESID 5 (Q): ----- 0.015 ----- -0.348 0.451 0.564 RESID 6 (C): ----- 0.340 ----- ----- ----- 0.115 RESID 7 (C): ----- 0.470 ----- -4.218 12.043 0.201 RESID 8 (T): 7.453 -0.296 ----- 1.116 -1.054 0.009 RESID 9 (S): ----- 0.023 ----- -0.587 -1.355 -0.327 RESID 10 (I): -2.391 0.399 ----- -1.878 1.822 -0.659 RESID 11 (C): ----- ----- ----- ----- ----- 1.410 RESID 12 (S): 1.844 0.215 ----- -1.234 1.672 0.666 RESID 13 (L): 6.776 -0.142 ----- 1.091 0.394 0.167 RESID 14 (Y): 1.058 -0.044 ----- -0.885 0.336 0.221 RESID 15 (Q): 2.776 -0.235 ----- 0.773 0.335 -0.293 RESID 16 (L): 1.283 -0.100 ----- 0.358 0.747 -0.118 RESID 17 (E): -2.903 0.177 ----- -1.677 -1.108 -0.136 RESID 18 (N): ----- -0.002 ----- -0.332 0.151 -0.393 RESID 19 (Y): 2.482 0.040 ----- 0.232 -0.118 0.214 RESID 20 (C): -1.760 0.472 ----- -5.452 8.920 -0.288 DATA CS_STAT_INFO N RMS: 4.076 ppm Count: 13 Average Difference: -2.287 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 18 Average Difference: -0.070 +/- 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: 2.009 ppm Count: 16 Average Difference: 0.985 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 3.881 ppm Count: 17 Average Difference: -1.133 +/- 3.826 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 19 Average Difference: -0.056 +/- 0.468 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.003 2.469 RESID 2 (I): HA 3.977 3.977 3.884 0.093 RESID 2 (I): CB 34.077 34.077 38.502 -4.426 RESID 2 (I): H 8.536 8.536 8.502 0.034 RESID 3 (V): N 125.510 125.510 121.874 3.636 RESID 3 (V): HA 3.685 3.685 4.115 -0.430 RESID 3 (V): CA 65.327 65.327 65.406 -0.079 RESID 3 (V): CB 32.064 32.064 31.450 0.614 RESID 3 (V): H 8.149 8.149 8.040 0.109 RESID 4 (E): N 125.884 125.884 119.406 6.478 RESID 4 (E): HA 4.275 4.275 4.015 0.260 RESID 4 (E): CA 57.314 57.314 60.109 -2.795 RESID 4 (E): CB 27.989 27.989 29.291 -1.302 RESID 4 (E): H 8.161 8.161 8.677 -0.516 RESID 5 (Q): HA 4.100 4.100 4.122 -0.022 RESID 5 (Q): CA 58.845 58.845 58.638 0.207 RESID 5 (Q): CB 29.325 29.325 28.478 0.847 RESID 5 (Q): H 8.299 8.299 7.949 0.350 RESID 6 (C): HA 4.946 4.946 4.297 0.649 RESID 6 (C): H 8.337 8.337 8.141 0.196 RESID 7 (C): HA 4.869 4.869 4.281 0.588 RESID 7 (C): CA 57.236 57.236 62.090 -4.854 RESID 7 (C): CB 38.994 38.994 26.754 12.240 RESID 7 (C): H 8.297 8.297 8.516 -0.219 RESID 8 (T): N 122.151 122.151 113.188 8.963 RESID 8 (T): HA 4.087 4.087 4.407 -0.320 RESID 8 (T): CA 64.845 64.845 63.986 0.859 RESID 8 (T): CB 68.652 68.652 69.463 -0.811 RESID 8 (T): H 8.270 8.270 7.991 0.279 RESID 9 (S): HA 4.801 4.801 4.686 0.115 RESID 9 (S): CA 56.219 56.219 56.708 -0.488 RESID 9 (S): CB 64.263 64.263 65.029 -0.766 RESID 9 (S): H 7.471 7.471 7.848 -0.378 RESID 10 (I): N 119.738 119.738 122.302 -2.564 RESID 10 (I): HA 4.378 4.378 4.086 0.292 RESID 10 (I): CA 60.082 60.082 60.961 -0.879 RESID 10 (I): CB 39.241 39.241 36.459 2.782 RESID 10 (I): H 7.857 7.857 8.313 -0.456 RESID 11 (C): H 9.732 9.732 8.805 0.927 RESID 12 (S): N 119.584 119.584 121.337 -1.753 RESID 12 (S): HA 4.616 4.616 4.530 0.086 RESID 12 (S): CA 56.713 56.713 57.647 -0.934 RESID 12 (S): CB 65.844 65.844 64.383 1.460 RESID 12 (S): H 8.788 8.788 8.030 0.758 RESID 13 (L): N 123.958 123.958 119.068 4.890 RESID 13 (L): HA 3.871 3.871 4.035 -0.164 RESID 13 (L): CA 58.502 58.502 57.685 0.816 RESID 13 (L): CB 41.333 41.333 40.642 0.691 RESID 13 (L): H 8.647 8.647 8.573 0.074 RESID 14 (Y): N 117.677 117.677 117.379 0.298 RESID 14 (Y): HA 4.176 4.176 4.242 -0.066 RESID 14 (Y): CA 60.217 60.217 61.026 -0.809 RESID 14 (Y): CB 37.838 37.838 37.382 0.456 RESID 14 (Y): H 7.509 7.509 7.538 -0.029 RESID 15 (Q): N 120.146 120.146 118.028 2.118 RESID 15 (Q): HA 4.005 4.005 4.186 -0.181 RESID 15 (Q): CA 58.674 58.674 58.187 0.487 RESID 15 (Q): CB 29.196 29.196 28.596 0.600 RESID 15 (Q): H 7.576 7.576 7.650 -0.074 RESID 16 (L): N 122.310 122.310 121.045 1.265 RESID 16 (L): HA 4.191 4.191 4.265 -0.074 RESID 16 (L): CA 58.313 58.313 58.031 0.282 RESID 16 (L): CB 42.194 42.194 41.735 0.459 RESID 16 (L): H 8.116 8.116 8.591 -0.475 RESID 17 (E): N 116.342 116.342 118.708 -2.366 RESID 17 (E): HA 4.210 4.210 4.083 0.127 RESID 17 (E): CA 57.744 57.744 59.390 -1.646 RESID 17 (E): CB 27.748 27.748 28.976 -1.228 RESID 17 (E): H 8.099 8.099 8.350 -0.251 RESID 18 (N): HA 4.501 4.501 4.526 -0.025 RESID 18 (N): CA 54.944 54.944 55.035 -0.091 RESID 18 (N): CB 38.593 38.593 38.588 0.005 RESID 18 (N): H 7.447 7.447 7.799 -0.352 RESID 19 (Y): N 118.955 118.955 116.540 2.415 RESID 19 (Y): HA 4.480 4.480 4.464 0.016 RESID 19 (Y): CA 59.210 59.210 58.891 0.320 RESID 19 (Y): CB 38.297 38.297 38.517 -0.220 RESID 19 (Y): H 7.934 7.934 7.621 0.313 RESID 20 (C): N 118.333 118.333 119.502 -1.169 RESID 20 (C): HA 4.903 4.903 4.573 0.330 RESID 20 (C): CA 53.902 53.902 58.767 -4.865 RESID 20 (C): CB 36.186 36.186 27.837 8.350 RESID 20 (C): H 7.457 7.457 7.640 -0.183 N HA C CA CB H RESID 3 (V): 3.636 -0.430 ----- -0.079 0.614 0.109 RESID 4 (E): 6.478 0.260 ----- -2.795 -1.302 -0.516 RESID 5 (Q): ----- -0.022 ----- 0.207 0.847 0.350 RESID 6 (C): ----- 0.649 ----- ----- ----- 0.196 RESID 7 (C): ----- 0.588 ----- -4.854 12.240 -0.219 RESID 8 (T): 8.963 -0.320 ----- 0.859 -0.811 0.279 RESID 9 (S): ----- 0.115 ----- -0.488 -0.766 -0.378 RESID 10 (I): -2.564 0.292 ----- -0.879 2.782 -0.456 RESID 11 (C): ----- ----- ----- ----- ----- 0.927 RESID 12 (S): -1.753 0.086 ----- -0.934 1.460 0.758 RESID 13 (L): 4.890 -0.164 ----- 0.816 0.691 0.074 RESID 14 (Y): 0.298 -0.066 ----- -0.809 0.456 -0.029 RESID 15 (Q): 2.118 -0.181 ----- 0.487 0.600 -0.074 RESID 16 (L): 1.265 -0.074 ----- 0.282 0.459 -0.475 RESID 17 (E): -2.366 0.127 ----- -1.646 -1.228 -0.251 RESID 18 (N): ----- -0.025 ----- -0.091 0.005 -0.352 RESID 19 (Y): 2.415 0.016 ----- 0.320 -0.220 0.313 RESID 20 (C): -1.169 0.330 ----- -4.865 8.350 -0.183 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 13 Average Difference: -1.898 +/- 3.503 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 18 Average Difference: -0.071 +/- 0.281 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: 1.971 ppm Count: 16 Average Difference: 0.904 +/- 1.809 ppm DATA CS_STAT_INFO CB RMS: 3.879 ppm Count: 17 Average Difference: -1.162 +/- 3.815 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 19 Average Difference: -0.006 +/- 0.402 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.875 2.597 RESID 2 (I): HA 3.977 3.977 3.768 0.209 RESID 2 (I): CB 34.077 34.077 38.398 -4.321 RESID 2 (I): H 8.536 8.536 8.532 0.004 RESID 3 (V): N 125.510 125.510 120.610 4.900 RESID 3 (V): HA 3.685 3.685 4.020 -0.335 RESID 3 (V): CA 65.327 65.327 66.256 -0.929 RESID 3 (V): CB 32.064 32.064 31.420 0.644 RESID 3 (V): H 8.149 8.149 7.918 0.231 RESID 4 (E): N 125.884 125.884 119.390 6.494 RESID 4 (E): HA 4.275 4.275 4.003 0.272 RESID 4 (E): CA 57.314 57.314 59.767 -2.453 RESID 4 (E): CB 27.989 27.989 29.349 -1.359 RESID 4 (E): H 8.161 8.161 8.463 -0.302 RESID 5 (Q): HA 4.100 4.100 4.132 -0.032 RESID 5 (Q): CA 58.845 58.845 58.204 0.641 RESID 5 (Q): CB 29.325 29.325 28.093 1.232 RESID 5 (Q): H 8.299 8.299 8.275 0.024 RESID 6 (C): HA 4.946 4.946 4.572 0.374 RESID 6 (C): H 8.337 8.337 7.917 0.420 RESID 7 (C): HA 4.869 4.869 4.369 0.500 RESID 7 (C): CA 57.236 57.236 61.516 -4.279 RESID 7 (C): CB 38.994 38.994 27.136 11.858 RESID 7 (C): H 8.297 8.297 8.245 0.052 RESID 8 (T): N 122.151 122.151 113.772 8.379 RESID 8 (T): HA 4.087 4.087 4.259 -0.172 RESID 8 (T): CA 64.845 64.845 63.900 0.945 RESID 8 (T): CB 68.652 68.652 68.963 -0.311 RESID 8 (T): H 8.270 8.270 8.288 -0.018 RESID 9 (S): HA 4.801 4.801 4.687 0.114 RESID 9 (S): CA 56.219 56.219 57.000 -0.781 RESID 9 (S): CB 64.263 64.263 65.486 -1.223 RESID 9 (S): H 7.471 7.471 8.102 -0.631 RESID 10 (I): N 119.738 119.738 120.821 -1.083 RESID 10 (I): HA 4.378 4.378 4.157 0.221 RESID 10 (I): CA 60.082 60.082 61.063 -0.981 RESID 10 (I): CB 39.241 39.241 38.397 0.844 RESID 10 (I): H 7.857 7.857 8.289 -0.432 RESID 11 (C): H 9.732 9.732 8.863 0.869 RESID 12 (S): N 119.584 119.584 120.112 -0.528 RESID 12 (S): HA 4.616 4.616 4.516 0.100 RESID 12 (S): CA 56.713 56.713 57.797 -1.085 RESID 12 (S): CB 65.844 65.844 64.243 1.601 RESID 12 (S): H 8.788 8.788 8.571 0.217 RESID 13 (L): N 123.958 123.958 120.923 3.035 RESID 13 (L): HA 3.871 3.871 3.989 -0.118 RESID 13 (L): CA 58.502 58.502 57.916 0.586 RESID 13 (L): CB 41.333 41.333 40.728 0.605 RESID 13 (L): H 8.647 8.647 8.587 0.060 RESID 14 (Y): N 117.677 117.677 116.437 1.240 RESID 14 (Y): HA 4.176 4.176 4.733 -0.557 RESID 14 (Y): CA 60.217 60.217 60.169 0.048 RESID 14 (Y): CB 37.838 37.838 37.363 0.475 RESID 14 (Y): H 7.509 7.509 7.514 -0.005 RESID 15 (Q): N 120.146 120.146 117.275 2.871 RESID 15 (Q): HA 4.005 4.005 4.245 -0.240 RESID 15 (Q): CA 58.674 58.674 57.808 0.866 RESID 15 (Q): CB 29.196 29.196 28.793 0.403 RESID 15 (Q): H 7.576 7.576 7.788 -0.212 RESID 16 (L): N 122.310 122.310 121.294 1.016 RESID 16 (L): HA 4.191 4.191 4.253 -0.062 RESID 16 (L): CA 58.313 58.313 57.927 0.386 RESID 16 (L): CB 42.194 42.194 41.633 0.561 RESID 16 (L): H 8.116 8.116 8.306 -0.190 RESID 17 (E): N 116.342 116.342 119.288 -2.946 RESID 17 (E): HA 4.210 4.210 4.053 0.157 RESID 17 (E): CA 57.744 57.744 59.236 -1.492 RESID 17 (E): CB 27.748 27.748 29.116 -1.369 RESID 17 (E): H 8.099 8.099 8.352 -0.253 RESID 18 (N): HA 4.501 4.501 4.514 -0.013 RESID 18 (N): CA 54.944 54.944 55.518 -0.574 RESID 18 (N): CB 38.593 38.593 38.502 0.091 RESID 18 (N): H 7.447 7.447 7.767 -0.320 RESID 19 (Y): N 118.955 118.955 117.166 1.789 RESID 19 (Y): HA 4.480 4.480 4.404 0.076 RESID 19 (Y): CA 59.210 59.210 59.748 -0.538 RESID 19 (Y): CB 38.297 38.297 38.639 -0.342 RESID 19 (Y): H 7.934 7.934 7.724 0.210 RESID 20 (C): N 118.333 118.333 119.488 -1.155 RESID 20 (C): HA 4.903 4.903 4.661 0.242 RESID 20 (C): CA 53.902 53.902 57.951 -4.049 RESID 20 (C): CB 36.186 36.186 27.949 8.237 RESID 20 (C): H 7.457 7.457 7.623 -0.166 N HA C CA CB H RESID 3 (V): 4.900 -0.335 ----- -0.929 0.644 0.231 RESID 4 (E): 6.494 0.272 ----- -2.453 -1.359 -0.302 RESID 5 (Q): ----- -0.032 ----- 0.641 1.232 0.024 RESID 6 (C): ----- 0.374 ----- ----- ----- 0.420 RESID 7 (C): ----- 0.500 ----- -4.279 11.858 0.052 RESID 8 (T): 8.379 -0.172 ----- 0.945 -0.311 -0.018 RESID 9 (S): ----- 0.114 ----- -0.781 -1.223 -0.631 RESID 10 (I): -1.083 0.221 ----- -0.981 0.844 -0.432 RESID 11 (C): ----- ----- ----- ----- ----- 0.869 RESID 12 (S): -0.528 0.100 ----- -1.085 1.601 0.217 RESID 13 (L): 3.035 -0.118 ----- 0.586 0.605 0.060 RESID 14 (Y): 1.240 -0.557 ----- 0.048 0.475 -0.005 RESID 15 (Q): 2.871 -0.240 ----- 0.866 0.403 -0.212 RESID 16 (L): 1.016 -0.062 ----- 0.386 0.561 -0.190 RESID 17 (E): -2.946 0.157 ----- -1.492 -1.369 -0.253 RESID 18 (N): ----- -0.013 ----- -0.574 0.091 -0.320 RESID 19 (Y): 1.789 0.076 ----- -0.538 -0.342 0.210 RESID 20 (C): -1.155 0.242 ----- -4.049 8.237 -0.166 DATA CS_STAT_INFO N RMS: 3.698 ppm Count: 13 Average Difference: -2.047 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 18 Average Difference: -0.041 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.763 ppm Count: 16 Average Difference: 0.856 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 3.748 ppm Count: 17 Average Difference: -1.037 +/- 3.713 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 19 Average Difference: 0.023 +/- 0.335 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.373 1.099 RESID 2 (I): HA 3.977 3.977 3.808 0.169 RESID 2 (I): CB 34.077 34.077 38.172 -4.096 RESID 2 (I): H 8.536 8.536 8.474 0.062 RESID 3 (V): N 125.510 125.510 120.242 5.268 RESID 3 (V): HA 3.685 3.685 4.065 -0.380 RESID 3 (V): CA 65.327 65.327 65.794 -0.467 RESID 3 (V): CB 32.064 32.064 30.661 1.403 RESID 3 (V): H 8.149 8.149 8.068 0.081 RESID 4 (E): N 125.884 125.884 119.968 5.916 RESID 4 (E): HA 4.275 4.275 4.080 0.195 RESID 4 (E): CA 57.314 57.314 59.727 -2.413 RESID 4 (E): CB 27.989 27.989 29.145 -1.156 RESID 4 (E): H 8.161 8.161 8.671 -0.510 RESID 5 (Q): HA 4.100 4.100 4.124 -0.024 RESID 5 (Q): CA 58.845 58.845 59.012 -0.167 RESID 5 (Q): CB 29.325 29.325 28.541 0.784 RESID 5 (Q): H 8.299 8.299 8.138 0.161 RESID 6 (C): HA 4.946 4.946 4.573 0.373 RESID 6 (C): H 8.337 8.337 8.036 0.301 RESID 7 (C): HA 4.869 4.869 4.286 0.583 RESID 7 (C): CA 57.236 57.236 61.303 -4.067 RESID 7 (C): CB 38.994 38.994 27.015 11.979 RESID 7 (C): H 8.297 8.297 8.404 -0.107 RESID 8 (T): N 122.151 122.151 113.265 8.886 RESID 8 (T): HA 4.087 4.087 4.412 -0.325 RESID 8 (T): CA 64.845 64.845 63.913 0.932 RESID 8 (T): CB 68.652 68.652 69.343 -0.691 RESID 8 (T): H 8.270 8.270 8.249 0.021 RESID 9 (S): HA 4.801 4.801 4.698 0.103 RESID 9 (S): CA 56.219 56.219 57.167 -0.948 RESID 9 (S): CB 64.263 64.263 65.682 -1.419 RESID 9 (S): H 7.471 7.471 7.712 -0.241 RESID 10 (I): N 119.738 119.738 122.537 -2.799 RESID 10 (I): HA 4.378 4.378 4.153 0.225 RESID 10 (I): CA 60.082 60.082 61.038 -0.956 RESID 10 (I): CB 39.241 39.241 37.829 1.412 RESID 10 (I): H 7.857 7.857 8.298 -0.441 RESID 11 (C): H 9.732 9.732 8.413 1.319 RESID 12 (S): N 119.584 119.584 117.824 1.760 RESID 12 (S): HA 4.616 4.616 4.574 0.042 RESID 12 (S): CA 56.713 56.713 57.240 -0.527 RESID 12 (S): CB 65.844 65.844 64.493 1.351 RESID 12 (S): H 8.788 8.788 8.272 0.516 RESID 13 (L): N 123.958 123.958 117.625 6.333 RESID 13 (L): HA 3.871 3.871 4.101 -0.230 RESID 13 (L): CA 58.502 58.502 57.242 1.260 RESID 13 (L): CB 41.333 41.333 40.947 0.386 RESID 13 (L): H 8.647 8.647 8.497 0.150 RESID 14 (Y): N 117.677 117.677 117.549 0.128 RESID 14 (Y): HA 4.176 4.176 4.218 -0.042 RESID 14 (Y): CA 60.217 60.217 61.280 -1.063 RESID 14 (Y): CB 37.838 37.838 37.636 0.202 RESID 14 (Y): H 7.509 7.509 7.145 0.364 RESID 15 (Q): N 120.146 120.146 117.678 2.468 RESID 15 (Q): HA 4.005 4.005 4.168 -0.163 RESID 15 (Q): CA 58.674 58.674 58.026 0.648 RESID 15 (Q): CB 29.196 29.196 28.501 0.695 RESID 15 (Q): H 7.576 7.576 7.618 -0.042 RESID 16 (L): N 122.310 122.310 121.222 1.088 RESID 16 (L): HA 4.191 4.191 4.292 -0.101 RESID 16 (L): CA 58.313 58.313 57.986 0.327 RESID 16 (L): CB 42.194 42.194 41.712 0.482 RESID 16 (L): H 8.116 8.116 8.544 -0.428 RESID 17 (E): N 116.342 116.342 118.626 -2.284 RESID 17 (E): HA 4.210 4.210 4.126 0.084 RESID 17 (E): CA 57.744 57.744 58.843 -1.099 RESID 17 (E): CB 27.748 27.748 29.032 -1.284 RESID 17 (E): H 8.099 8.099 8.105 -0.006 RESID 18 (N): HA 4.501 4.501 4.522 -0.021 RESID 18 (N): CA 54.944 54.944 55.559 -0.615 RESID 18 (N): CB 38.593 38.593 38.494 0.099 RESID 18 (N): H 7.447 7.447 7.833 -0.386 RESID 19 (Y): N 118.955 118.955 116.692 2.263 RESID 19 (Y): HA 4.480 4.480 4.425 0.055 RESID 19 (Y): CA 59.210 59.210 59.113 0.097 RESID 19 (Y): CB 38.297 38.297 38.304 -0.007 RESID 19 (Y): H 7.934 7.934 7.680 0.254 RESID 20 (C): N 118.333 118.333 120.308 -1.975 RESID 20 (C): HA 4.903 4.903 4.430 0.473 RESID 20 (C): CA 53.902 53.902 59.241 -5.339 RESID 20 (C): CB 36.186 36.186 26.947 9.239 RESID 20 (C): H 7.457 7.457 7.720 -0.263 N HA C CA CB H RESID 3 (V): 5.268 -0.380 ----- -0.467 1.403 0.081 RESID 4 (E): 5.916 0.195 ----- -2.413 -1.156 -0.510 RESID 5 (Q): ----- -0.024 ----- -0.167 0.784 0.161 RESID 6 (C): ----- 0.373 ----- ----- ----- 0.301 RESID 7 (C): ----- 0.583 ----- -4.067 11.979 -0.107 RESID 8 (T): 8.886 -0.325 ----- 0.932 -0.691 0.021 RESID 9 (S): ----- 0.103 ----- -0.948 -1.419 -0.241 RESID 10 (I): -2.799 0.225 ----- -0.956 1.412 -0.441 RESID 11 (C): ----- ----- ----- ----- ----- 1.319 RESID 12 (S): 1.760 0.042 ----- -0.527 1.351 0.516 RESID 13 (L): 6.333 -0.230 ----- 1.260 0.386 0.150 RESID 14 (Y): 0.128 -0.042 ----- -1.063 0.202 0.364 RESID 15 (Q): 2.468 -0.163 ----- 0.648 0.695 -0.042 RESID 16 (L): 1.088 -0.101 ----- 0.327 0.482 -0.428 RESID 17 (E): -2.284 0.084 ----- -1.099 -1.284 -0.006 RESID 18 (N): ----- -0.021 ----- -0.615 0.099 -0.386 RESID 19 (Y): 2.263 0.055 ----- 0.097 -0.007 0.254 RESID 20 (C): -1.975 0.473 ----- -5.339 9.239 -0.263 DATA CS_STAT_INFO N RMS: 4.071 ppm Count: 13 Average Difference: -2.165 +/- 3.589 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 18 Average Difference: -0.056 +/- 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: 1.919 ppm Count: 16 Average Difference: 0.900 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 3.899 ppm Count: 17 Average Difference: -1.140 +/- 3.843 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 19 Average Difference: -0.042 +/- 0.425 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.651 2.821 RESID 2 (I): HA 3.977 3.977 3.902 0.075 RESID 2 (I): CB 34.077 34.077 38.455 -4.378 RESID 2 (I): H 8.536 8.536 8.396 0.140 RESID 3 (V): N 125.510 125.510 119.115 6.395 RESID 3 (V): HA 3.685 3.685 3.822 -0.137 RESID 3 (V): CA 65.327 65.327 64.755 0.572 RESID 3 (V): CB 32.064 32.064 31.862 0.202 RESID 3 (V): H 8.149 8.149 8.315 -0.166 RESID 4 (E): N 125.884 125.884 119.339 6.545 RESID 4 (E): HA 4.275 4.275 4.083 0.192 RESID 4 (E): CA 57.314 57.314 59.410 -2.096 RESID 4 (E): CB 27.989 27.989 28.930 -0.941 RESID 4 (E): H 8.161 8.161 7.718 0.443 RESID 5 (Q): HA 4.100 4.100 4.178 -0.078 RESID 5 (Q): CA 58.845 58.845 58.608 0.237 RESID 5 (Q): CB 29.325 29.325 28.588 0.737 RESID 5 (Q): H 8.299 8.299 8.018 0.281 RESID 6 (C): HA 4.946 4.946 4.606 0.340 RESID 6 (C): H 8.337 8.337 7.845 0.492 RESID 7 (C): HA 4.869 4.869 4.394 0.475 RESID 7 (C): CA 57.236 57.236 60.763 -3.527 RESID 7 (C): CB 38.994 38.994 27.835 11.159 RESID 7 (C): H 8.297 8.297 8.022 0.275 RESID 8 (T): N 122.151 122.151 114.064 8.087 RESID 8 (T): HA 4.087 4.087 4.172 -0.085 RESID 8 (T): CA 64.845 64.845 64.241 0.604 RESID 8 (T): CB 68.652 68.652 68.921 -0.269 RESID 8 (T): H 8.270 8.270 8.250 0.020 RESID 9 (S): HA 4.801 4.801 4.603 0.198 RESID 9 (S): CA 56.219 56.219 56.810 -0.591 RESID 9 (S): CB 64.263 64.263 64.210 0.053 RESID 9 (S): H 7.471 7.471 7.615 -0.144 RESID 10 (I): N 119.738 119.738 122.711 -2.973 RESID 10 (I): HA 4.378 4.378 4.322 0.056 RESID 10 (I): CA 60.082 60.082 60.426 -0.344 RESID 10 (I): CB 39.241 39.241 37.718 1.523 RESID 10 (I): H 7.857 7.857 8.304 -0.447 RESID 11 (C): H 9.732 9.732 8.378 1.354 RESID 12 (S): N 119.584 119.584 117.018 2.566 RESID 12 (S): HA 4.616 4.616 4.565 0.051 RESID 12 (S): CA 56.713 56.713 57.037 -0.324 RESID 12 (S): CB 65.844 65.844 64.565 1.279 RESID 12 (S): H 8.788 8.788 8.131 0.657 RESID 13 (L): N 123.958 123.958 118.854 5.104 RESID 13 (L): HA 3.871 3.871 4.057 -0.186 RESID 13 (L): CA 58.502 58.502 57.448 1.054 RESID 13 (L): CB 41.333 41.333 40.641 0.692 RESID 13 (L): H 8.647 8.647 8.520 0.127 RESID 14 (Y): N 117.677 117.677 117.103 0.574 RESID 14 (Y): HA 4.176 4.176 4.224 -0.048 RESID 14 (Y): CA 60.217 60.217 60.808 -0.591 RESID 14 (Y): CB 37.838 37.838 37.358 0.479 RESID 14 (Y): H 7.509 7.509 7.488 0.021 RESID 15 (Q): N 120.146 120.146 117.763 2.383 RESID 15 (Q): HA 4.005 4.005 4.219 -0.214 RESID 15 (Q): CA 58.674 58.674 58.549 0.125 RESID 15 (Q): CB 29.196 29.196 28.891 0.305 RESID 15 (Q): H 7.576 7.576 7.594 -0.018 RESID 16 (L): N 122.310 122.310 120.843 1.467 RESID 16 (L): HA 4.191 4.191 4.053 0.138 RESID 16 (L): CA 58.313 58.313 57.919 0.395 RESID 16 (L): CB 42.194 42.194 41.488 0.706 RESID 16 (L): H 8.116 8.116 8.272 -0.156 RESID 17 (E): N 116.342 116.342 119.135 -2.793 RESID 17 (E): HA 4.210 4.210 4.101 0.110 RESID 17 (E): CA 57.744 57.744 59.110 -1.366 RESID 17 (E): CB 27.748 27.748 28.819 -1.071 RESID 17 (E): H 8.099 8.099 8.050 0.049 RESID 18 (N): HA 4.501 4.501 4.535 -0.034 RESID 18 (N): CA 54.944 54.944 55.112 -0.168 RESID 18 (N): CB 38.593 38.593 38.450 0.143 RESID 18 (N): H 7.447 7.447 7.922 -0.475 RESID 19 (Y): N 118.955 118.955 116.559 2.396 RESID 19 (Y): HA 4.480 4.480 4.505 -0.025 RESID 19 (Y): CA 59.210 59.210 58.442 0.768 RESID 19 (Y): CB 38.297 38.297 38.376 -0.079 RESID 19 (Y): H 7.934 7.934 7.907 0.027 RESID 20 (C): N 118.333 118.333 119.888 -1.555 RESID 20 (C): HA 4.903 4.903 4.503 0.400 RESID 20 (C): CA 53.902 53.902 59.272 -5.370 RESID 20 (C): CB 36.186 36.186 27.179 9.007 RESID 20 (C): H 7.457 7.457 7.600 -0.143 N HA C CA CB H RESID 3 (V): 6.395 -0.137 ----- 0.572 0.202 -0.166 RESID 4 (E): 6.545 0.192 ----- -2.096 -0.941 0.443 RESID 5 (Q): ----- -0.078 ----- 0.237 0.737 0.281 RESID 6 (C): ----- 0.340 ----- ----- ----- 0.492 RESID 7 (C): ----- 0.475 ----- -3.527 11.159 0.275 RESID 8 (T): 8.087 -0.085 ----- 0.604 -0.269 0.020 RESID 9 (S): ----- 0.198 ----- -0.591 0.053 -0.144 RESID 10 (I): -2.973 0.056 ----- -0.344 1.523 -0.447 RESID 11 (C): ----- ----- ----- ----- ----- 1.354 RESID 12 (S): 2.566 0.051 ----- -0.324 1.279 0.657 RESID 13 (L): 5.104 -0.186 ----- 1.054 0.692 0.127 RESID 14 (Y): 0.574 -0.048 ----- -0.591 0.479 0.021 RESID 15 (Q): 2.383 -0.214 ----- 0.125 0.305 -0.018 RESID 16 (L): 1.467 0.138 ----- 0.395 0.706 -0.156 RESID 17 (E): -2.793 0.110 ----- -1.366 -1.071 0.049 RESID 18 (N): ----- -0.034 ----- -0.168 0.143 -0.475 RESID 19 (Y): 2.396 -0.025 ----- 0.768 -0.079 0.027 RESID 20 (C): -1.555 0.400 ----- -5.370 9.007 -0.143 DATA CS_STAT_INFO N RMS: 4.139 ppm Count: 13 Average Difference: -2.386 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 18 Average Difference: -0.068 +/- 0.196 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: 1.787 ppm Count: 16 Average Difference: 0.664 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 3.701 ppm Count: 17 Average Difference: -1.150 +/- 3.626 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 19 Average Difference: -0.123 +/- 0.417 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.500 1.972 RESID 2 (I): HA 3.977 3.977 3.818 0.159 RESID 2 (I): CB 34.077 34.077 38.368 -4.291 RESID 2 (I): H 8.536 8.536 8.462 0.074 RESID 3 (V): N 125.510 125.510 118.645 6.865 RESID 3 (V): HA 3.685 3.685 3.895 -0.210 RESID 3 (V): CA 65.327 65.327 65.358 -0.031 RESID 3 (V): CB 32.064 32.064 31.542 0.522 RESID 3 (V): H 8.149 8.149 7.860 0.289 RESID 4 (E): N 125.884 125.884 118.449 7.435 RESID 4 (E): HA 4.275 4.275 4.022 0.253 RESID 4 (E): CA 57.314 57.314 59.063 -1.749 RESID 4 (E): CB 27.989 27.989 29.113 -1.124 RESID 4 (E): H 8.161 8.161 7.916 0.245 RESID 5 (Q): HA 4.100 4.100 4.034 0.066 RESID 5 (Q): CA 58.845 58.845 59.186 -0.341 RESID 5 (Q): CB 29.325 29.325 28.647 0.678 RESID 5 (Q): H 8.299 8.299 7.774 0.525 RESID 6 (C): HA 4.946 4.946 4.699 0.247 RESID 6 (C): H 8.337 8.337 8.550 -0.213 RESID 7 (C): HA 4.869 4.869 4.337 0.532 RESID 7 (C): CA 57.236 57.236 60.922 -3.686 RESID 7 (C): CB 38.994 38.994 27.088 11.906 RESID 7 (C): H 8.297 8.297 8.381 -0.084 RESID 8 (T): N 122.151 122.151 114.233 7.918 RESID 8 (T): HA 4.087 4.087 4.244 -0.157 RESID 8 (T): CA 64.845 64.845 63.700 1.145 RESID 8 (T): CB 68.652 68.652 68.893 -0.241 RESID 8 (T): H 8.270 8.270 8.252 0.018 RESID 9 (S): HA 4.801 4.801 4.672 0.129 RESID 9 (S): CA 56.219 56.219 56.896 -0.677 RESID 9 (S): CB 64.263 64.263 65.299 -1.036 RESID 9 (S): H 7.471 7.471 7.641 -0.170 RESID 10 (I): N 119.738 119.738 120.963 -1.225 RESID 10 (I): HA 4.378 4.378 4.243 0.135 RESID 10 (I): CA 60.082 60.082 60.558 -0.476 RESID 10 (I): CB 39.241 39.241 37.496 1.745 RESID 10 (I): H 7.857 7.857 8.228 -0.371 RESID 11 (C): H 9.732 9.732 8.419 1.313 RESID 12 (S): N 119.584 119.584 117.042 2.542 RESID 12 (S): HA 4.616 4.616 4.643 -0.027 RESID 12 (S): CA 56.713 56.713 57.244 -0.531 RESID 12 (S): CB 65.844 65.844 64.772 1.072 RESID 12 (S): H 8.788 8.788 8.651 0.137 RESID 13 (L): N 123.958 123.958 117.415 6.543 RESID 13 (L): HA 3.871 3.871 4.077 -0.206 RESID 13 (L): CA 58.502 58.502 57.207 1.295 RESID 13 (L): CB 41.333 41.333 40.944 0.389 RESID 13 (L): H 8.647 8.647 8.435 0.212 RESID 14 (Y): N 117.677 117.677 117.221 0.456 RESID 14 (Y): HA 4.176 4.176 4.625 -0.449 RESID 14 (Y): CA 60.217 60.217 60.206 0.011 RESID 14 (Y): CB 37.838 37.838 37.430 0.408 RESID 14 (Y): H 7.509 7.509 7.030 0.479 RESID 15 (Q): N 120.146 120.146 117.863 2.283 RESID 15 (Q): HA 4.005 4.005 4.144 -0.139 RESID 15 (Q): CA 58.674 58.674 58.683 -0.009 RESID 15 (Q): CB 29.196 29.196 28.854 0.342 RESID 15 (Q): H 7.576 7.576 7.577 -0.001 RESID 16 (L): N 122.310 122.310 120.786 1.524 RESID 16 (L): HA 4.191 4.191 4.200 -0.009 RESID 16 (L): CA 58.313 58.313 57.752 0.561 RESID 16 (L): CB 42.194 42.194 41.740 0.453 RESID 16 (L): H 8.116 8.116 8.004 0.112 RESID 17 (E): N 116.342 116.342 119.041 -2.699 RESID 17 (E): HA 4.210 4.210 4.052 0.158 RESID 17 (E): CA 57.744 57.744 59.347 -1.603 RESID 17 (E): CB 27.748 27.748 29.186 -1.438 RESID 17 (E): H 8.099 8.099 8.085 0.014 RESID 18 (N): HA 4.501 4.501 4.549 -0.048 RESID 18 (N): CA 54.944 54.944 55.036 -0.092 RESID 18 (N): CB 38.593 38.593 38.198 0.395 RESID 18 (N): H 7.447 7.447 7.804 -0.357 RESID 19 (Y): N 118.955 118.955 117.607 1.348 RESID 19 (Y): HA 4.480 4.480 4.393 0.087 RESID 19 (Y): CA 59.210 59.210 60.393 -1.183 RESID 19 (Y): CB 38.297 38.297 38.567 -0.270 RESID 19 (Y): H 7.934 7.934 7.861 0.073 RESID 20 (C): N 118.333 118.333 118.605 -0.272 RESID 20 (C): HA 4.903 4.903 4.536 0.367 RESID 20 (C): CA 53.902 53.902 57.945 -4.043 RESID 20 (C): CB 36.186 36.186 24.574 11.612 RESID 20 (C): H 7.457 7.457 7.672 -0.215 N HA C CA CB H RESID 3 (V): 6.865 -0.210 ----- -0.031 0.522 0.289 RESID 4 (E): 7.435 0.253 ----- -1.749 -1.124 0.245 RESID 5 (Q): ----- 0.066 ----- -0.341 0.678 0.525 RESID 6 (C): ----- 0.247 ----- ----- ----- -0.213 RESID 7 (C): ----- 0.532 ----- -3.686 11.906 -0.084 RESID 8 (T): 7.918 -0.157 ----- 1.145 -0.241 0.018 RESID 9 (S): ----- 0.129 ----- -0.677 -1.036 -0.170 RESID 10 (I): -1.225 0.135 ----- -0.476 1.745 -0.371 RESID 11 (C): ----- ----- ----- ----- ----- 1.313 RESID 12 (S): 2.542 -0.027 ----- -0.531 1.072 0.137 RESID 13 (L): 6.543 -0.206 ----- 1.295 0.389 0.212 RESID 14 (Y): 0.456 -0.449 ----- 0.011 0.408 0.479 RESID 15 (Q): 2.283 -0.139 ----- -0.009 0.342 -0.001 RESID 16 (L): 1.524 -0.009 ----- 0.561 0.453 0.112 RESID 17 (E): -2.699 0.158 ----- -1.603 -1.438 0.014 RESID 18 (N): ----- -0.048 ----- -0.092 0.395 -0.357 RESID 19 (Y): 1.348 0.087 ----- -1.183 -0.270 0.073 RESID 20 (C): -0.272 0.367 ----- -4.043 11.612 -0.215 DATA CS_STAT_INFO N RMS: 4.267 ppm Count: 13 Average Difference: -2.668 +/- 3.465 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 18 Average Difference: -0.049 +/- 0.234 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: 1.608 ppm Count: 16 Average Difference: 0.713 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 4.237 ppm Count: 17 Average Difference: -1.243 +/- 4.176 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 19 Average Difference: -0.109 +/- 0.382 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.997 2.475 RESID 2 (I): HA 3.977 3.977 3.777 0.200 RESID 2 (I): CB 34.077 34.077 38.173 -4.096 RESID 2 (I): H 8.536 8.536 8.395 0.141 RESID 3 (V): N 125.510 125.510 120.533 4.977 RESID 3 (V): HA 3.685 3.685 3.983 -0.298 RESID 3 (V): CA 65.327 65.327 65.542 -0.215 RESID 3 (V): CB 32.064 32.064 31.124 0.940 RESID 3 (V): H 8.149 8.149 8.184 -0.035 RESID 4 (E): N 125.884 125.884 119.686 6.198 RESID 4 (E): HA 4.275 4.275 4.087 0.188 RESID 4 (E): CA 57.314 57.314 59.613 -2.299 RESID 4 (E): CB 27.989 27.989 29.096 -1.107 RESID 4 (E): H 8.161 8.161 7.869 0.292 RESID 5 (Q): HA 4.100 4.100 4.100 -0.000 RESID 5 (Q): CA 58.845 58.845 58.445 0.400 RESID 5 (Q): CB 29.325 29.325 27.904 1.421 RESID 5 (Q): H 8.299 8.299 7.949 0.350 RESID 6 (C): HA 4.946 4.946 4.782 0.164 RESID 6 (C): H 8.337 8.337 8.138 0.199 RESID 7 (C): HA 4.869 4.869 4.265 0.604 RESID 7 (C): CA 57.236 57.236 61.356 -4.120 RESID 7 (C): CB 38.994 38.994 27.173 11.821 RESID 7 (C): H 8.297 8.297 8.422 -0.125 RESID 8 (T): N 122.151 122.151 114.145 8.006 RESID 8 (T): HA 4.087 4.087 4.363 -0.276 RESID 8 (T): CA 64.845 64.845 63.580 1.266 RESID 8 (T): CB 68.652 68.652 69.171 -0.520 RESID 8 (T): H 8.270 8.270 8.187 0.083 RESID 9 (S): HA 4.801 4.801 4.684 0.117 RESID 9 (S): CA 56.219 56.219 56.865 -0.646 RESID 9 (S): CB 64.263 64.263 65.305 -1.042 RESID 9 (S): H 7.471 7.471 7.607 -0.136 RESID 10 (I): N 119.738 119.738 121.128 -1.390 RESID 10 (I): HA 4.378 4.378 4.201 0.177 RESID 10 (I): CA 60.082 60.082 61.063 -0.981 RESID 10 (I): CB 39.241 39.241 37.070 2.171 RESID 10 (I): H 7.857 7.857 8.247 -0.390 RESID 11 (C): H 9.732 9.732 8.626 1.106 RESID 12 (S): N 119.584 119.584 116.605 2.979 RESID 12 (S): HA 4.616 4.616 4.822 -0.206 RESID 12 (S): CA 56.713 56.713 56.996 -0.283 RESID 12 (S): CB 65.844 65.844 65.504 0.340 RESID 12 (S): H 8.788 8.788 8.467 0.321 RESID 13 (L): N 123.958 123.958 117.872 6.086 RESID 13 (L): HA 3.871 3.871 4.085 -0.214 RESID 13 (L): CA 58.502 58.502 57.274 1.228 RESID 13 (L): CB 41.333 41.333 40.925 0.408 RESID 13 (L): H 8.647 8.647 8.489 0.158 RESID 14 (Y): N 117.677 117.677 116.200 1.477 RESID 14 (Y): HA 4.176 4.176 4.294 -0.118 RESID 14 (Y): CA 60.217 60.217 60.805 -0.588 RESID 14 (Y): CB 37.838 37.838 37.623 0.215 RESID 14 (Y): H 7.509 7.509 7.168 0.341 RESID 15 (Q): N 120.146 120.146 117.753 2.393 RESID 15 (Q): HA 4.005 4.005 4.216 -0.211 RESID 15 (Q): CA 58.674 58.674 58.405 0.269 RESID 15 (Q): CB 29.196 29.196 29.064 0.132 RESID 15 (Q): H 7.576 7.576 7.659 -0.083 RESID 16 (L): N 122.310 122.310 121.154 1.156 RESID 16 (L): HA 4.191 4.191 4.261 -0.070 RESID 16 (L): CA 58.313 58.313 57.919 0.394 RESID 16 (L): CB 42.194 42.194 41.639 0.555 RESID 16 (L): H 8.116 8.116 8.478 -0.362 RESID 17 (E): N 116.342 116.342 118.969 -2.627 RESID 17 (E): HA 4.210 4.210 4.065 0.145 RESID 17 (E): CA 57.744 57.744 59.350 -1.606 RESID 17 (E): CB 27.748 27.748 29.017 -1.269 RESID 17 (E): H 8.099 8.099 8.084 0.015 RESID 18 (N): HA 4.501 4.501 4.594 -0.093 RESID 18 (N): CA 54.944 54.944 55.459 -0.515 RESID 18 (N): CB 38.593 38.593 38.456 0.137 RESID 18 (N): H 7.447 7.447 7.901 -0.454 RESID 19 (Y): N 118.955 118.955 117.178 1.777 RESID 19 (Y): HA 4.480 4.480 4.428 0.052 RESID 19 (Y): CA 59.210 59.210 59.218 -0.007 RESID 19 (Y): CB 38.297 38.297 38.396 -0.099 RESID 19 (Y): H 7.934 7.934 7.867 0.067 RESID 20 (C): N 118.333 118.333 120.861 -2.528 RESID 20 (C): HA 4.903 4.903 4.471 0.432 RESID 20 (C): CA 53.902 53.902 59.904 -6.002 RESID 20 (C): CB 36.186 36.186 26.909 9.277 RESID 20 (C): H 7.457 7.457 7.691 -0.234 N HA C CA CB H RESID 3 (V): 4.977 -0.298 ----- -0.215 0.940 -0.035 RESID 4 (E): 6.198 0.188 ----- -2.299 -1.107 0.292 RESID 5 (Q): ----- -0.000 ----- 0.400 1.421 0.350 RESID 6 (C): ----- 0.164 ----- ----- ----- 0.199 RESID 7 (C): ----- 0.604 ----- -4.120 11.821 -0.125 RESID 8 (T): 8.006 -0.276 ----- 1.266 -0.520 0.083 RESID 9 (S): ----- 0.117 ----- -0.646 -1.042 -0.136 RESID 10 (I): -1.390 0.177 ----- -0.981 2.171 -0.390 RESID 11 (C): ----- ----- ----- ----- ----- 1.106 RESID 12 (S): 2.979 -0.206 ----- -0.283 0.340 0.321 RESID 13 (L): 6.086 -0.214 ----- 1.228 0.408 0.158 RESID 14 (Y): 1.477 -0.118 ----- -0.588 0.215 0.341 RESID 15 (Q): 2.393 -0.211 ----- 0.269 0.132 -0.083 RESID 16 (L): 1.156 -0.070 ----- 0.394 0.555 -0.362 RESID 17 (E): -2.627 0.145 ----- -1.606 -1.269 0.015 RESID 18 (N): ----- -0.093 ----- -0.515 0.137 -0.454 RESID 19 (Y): 1.777 0.052 ----- -0.007 -0.099 0.067 RESID 20 (C): -2.528 0.432 ----- -6.002 9.277 -0.234 DATA CS_STAT_INFO N RMS: 3.990 ppm Count: 13 Average Difference: -2.383 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: -0.033 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.038 ppm Count: 16 Average Difference: 0.857 +/- 1.910 ppm DATA CS_STAT_INFO CB RMS: 3.873 ppm Count: 17 Average Difference: -1.134 +/- 3.818 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 19 Average Difference: -0.066 +/- 0.354 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.999 2.473 RESID 2 (I): HA 3.977 3.977 3.858 0.119 RESID 2 (I): CB 34.077 34.077 38.483 -4.405 RESID 2 (I): H 8.536 8.536 8.556 -0.020 RESID 3 (V): N 125.510 125.510 120.859 4.651 RESID 3 (V): HA 3.685 3.685 4.057 -0.372 RESID 3 (V): CA 65.327 65.327 65.998 -0.671 RESID 3 (V): CB 32.064 32.064 31.392 0.672 RESID 3 (V): H 8.149 8.149 7.963 0.186 RESID 4 (E): N 125.884 125.884 119.740 6.144 RESID 4 (E): HA 4.275 4.275 3.997 0.278 RESID 4 (E): CA 57.314 57.314 59.883 -2.568 RESID 4 (E): CB 27.989 27.989 29.271 -1.282 RESID 4 (E): H 8.161 8.161 8.455 -0.294 RESID 5 (Q): HA 4.100 4.100 4.073 0.027 RESID 5 (Q): CA 58.845 58.845 59.127 -0.282 RESID 5 (Q): CB 29.325 29.325 28.788 0.537 RESID 5 (Q): H 8.299 8.299 8.205 0.094 RESID 6 (C): HA 4.946 4.946 4.382 0.564 RESID 6 (C): H 8.337 8.337 7.942 0.395 RESID 7 (C): HA 4.869 4.869 4.282 0.587 RESID 7 (C): CA 57.236 57.236 61.900 -4.664 RESID 7 (C): CB 38.994 38.994 27.133 11.861 RESID 7 (C): H 8.297 8.297 8.263 0.034 RESID 8 (T): N 122.151 122.151 113.925 8.226 RESID 8 (T): HA 4.087 4.087 4.322 -0.235 RESID 8 (T): CA 64.845 64.845 63.830 1.015 RESID 8 (T): CB 68.652 68.652 69.477 -0.825 RESID 8 (T): H 8.270 8.270 8.078 0.192 RESID 9 (S): HA 4.801 4.801 4.700 0.101 RESID 9 (S): CA 56.219 56.219 56.583 -0.364 RESID 9 (S): CB 64.263 64.263 64.890 -0.627 RESID 9 (S): H 7.471 7.471 7.866 -0.395 RESID 10 (I): N 119.738 119.738 122.221 -2.483 RESID 10 (I): HA 4.378 4.378 4.076 0.302 RESID 10 (I): CA 60.082 60.082 61.015 -0.933 RESID 10 (I): CB 39.241 39.241 36.670 2.571 RESID 10 (I): H 7.857 7.857 8.305 -0.448 RESID 11 (C): H 9.732 9.732 8.768 0.964 RESID 12 (S): N 119.584 119.584 121.093 -1.509 RESID 12 (S): HA 4.616 4.616 4.455 0.161 RESID 12 (S): CA 56.713 56.713 58.608 -1.895 RESID 12 (S): CB 65.844 65.844 64.191 1.653 RESID 12 (S): H 8.788 8.788 8.080 0.708 RESID 13 (L): N 123.958 123.958 121.123 2.835 RESID 13 (L): HA 3.871 3.871 4.061 -0.190 RESID 13 (L): CA 58.502 58.502 57.852 0.650 RESID 13 (L): CB 41.333 41.333 40.828 0.505 RESID 13 (L): H 8.647 8.647 8.556 0.091 RESID 14 (Y): N 117.677 117.677 116.913 0.764 RESID 14 (Y): HA 4.176 4.176 4.440 -0.264 RESID 14 (Y): CA 60.217 60.217 60.143 0.074 RESID 14 (Y): CB 37.838 37.838 37.327 0.512 RESID 14 (Y): H 7.509 7.509 7.596 -0.087 RESID 15 (Q): N 120.146 120.146 117.971 2.175 RESID 15 (Q): HA 4.005 4.005 4.183 -0.178 RESID 15 (Q): CA 58.674 58.674 58.250 0.424 RESID 15 (Q): CB 29.196 29.196 28.505 0.691 RESID 15 (Q): H 7.576 7.576 7.807 -0.231 RESID 16 (L): N 122.310 122.310 120.977 1.333 RESID 16 (L): HA 4.191 4.191 4.257 -0.066 RESID 16 (L): CA 58.313 58.313 57.912 0.401 RESID 16 (L): CB 42.194 42.194 41.739 0.455 RESID 16 (L): H 8.116 8.116 8.017 0.099 RESID 17 (E): N 116.342 116.342 119.198 -2.856 RESID 17 (E): HA 4.210 4.210 4.090 0.120 RESID 17 (E): CA 57.744 57.744 59.141 -1.397 RESID 17 (E): CB 27.748 27.748 29.221 -1.473 RESID 17 (E): H 8.099 8.099 8.227 -0.128 RESID 18 (N): HA 4.501 4.501 4.530 -0.029 RESID 18 (N): CA 54.944 54.944 55.146 -0.202 RESID 18 (N): CB 38.593 38.593 38.503 0.090 RESID 18 (N): H 7.447 7.447 7.827 -0.380 RESID 19 (Y): N 118.955 118.955 116.618 2.337 RESID 19 (Y): HA 4.480 4.480 4.491 -0.011 RESID 19 (Y): CA 59.210 59.210 58.522 0.688 RESID 19 (Y): CB 38.297 38.297 38.555 -0.258 RESID 19 (Y): H 7.934 7.934 7.751 0.183 RESID 20 (C): N 118.333 118.333 120.053 -1.720 RESID 20 (C): HA 4.903 4.903 4.486 0.417 RESID 20 (C): CA 53.902 53.902 59.065 -5.163 RESID 20 (C): CB 36.186 36.186 27.157 9.029 RESID 20 (C): H 7.457 7.457 7.610 -0.153 N HA C CA CB H RESID 3 (V): 4.651 -0.372 ----- -0.671 0.672 0.186 RESID 4 (E): 6.144 0.278 ----- -2.568 -1.282 -0.294 RESID 5 (Q): ----- 0.027 ----- -0.282 0.537 0.094 RESID 6 (C): ----- 0.564 ----- ----- ----- 0.395 RESID 7 (C): ----- 0.587 ----- -4.664 11.861 0.034 RESID 8 (T): 8.226 -0.235 ----- 1.015 -0.825 0.192 RESID 9 (S): ----- 0.101 ----- -0.364 -0.627 -0.395 RESID 10 (I): -2.483 0.302 ----- -0.933 2.571 -0.448 RESID 11 (C): ----- ----- ----- ----- ----- 0.964 RESID 12 (S): -1.509 0.161 ----- -1.895 1.653 0.708 RESID 13 (L): 2.835 -0.190 ----- 0.650 0.505 0.091 RESID 14 (Y): 0.764 -0.264 ----- 0.074 0.512 -0.087 RESID 15 (Q): 2.175 -0.178 ----- 0.424 0.691 -0.231 RESID 16 (L): 1.333 -0.066 ----- 0.401 0.455 0.099 RESID 17 (E): -2.856 0.120 ----- -1.397 -1.473 -0.128 RESID 18 (N): ----- -0.029 ----- -0.202 0.090 -0.380 RESID 19 (Y): 2.337 -0.011 ----- 0.688 -0.258 0.183 RESID 20 (C): -1.720 0.417 ----- -5.163 9.029 -0.153 DATA CS_STAT_INFO N RMS: 3.651 ppm Count: 13 Average Difference: -1.721 +/- 3.352 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 18 Average Difference: -0.074 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.006 ppm Count: 16 Average Difference: 0.930 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 3.895 ppm Count: 17 Average Difference: -1.159 +/- 3.833 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 19 Average Difference: -0.043 +/- 0.363 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.176 1.296 RESID 2 (I): HA 3.977 3.977 3.799 0.178 RESID 2 (I): CB 34.077 34.077 38.406 -4.329 RESID 2 (I): H 8.536 8.536 8.646 -0.110 RESID 3 (V): N 125.510 125.510 119.468 6.042 RESID 3 (V): HA 3.685 3.685 4.003 -0.318 RESID 3 (V): CA 65.327 65.327 65.713 -0.386 RESID 3 (V): CB 32.064 32.064 31.778 0.286 RESID 3 (V): H 8.149 8.149 8.235 -0.086 RESID 4 (E): N 125.884 125.884 120.215 5.669 RESID 4 (E): HA 4.275 4.275 4.051 0.224 RESID 4 (E): CA 57.314 57.314 59.800 -2.486 RESID 4 (E): CB 27.989 27.989 29.065 -1.076 RESID 4 (E): H 8.161 8.161 7.850 0.311 RESID 5 (Q): HA 4.100 4.100 4.162 -0.062 RESID 5 (Q): CA 58.845 58.845 59.304 -0.459 RESID 5 (Q): CB 29.325 29.325 28.401 0.924 RESID 5 (Q): H 8.299 8.299 8.506 -0.207 RESID 6 (C): HA 4.946 4.946 4.460 0.486 RESID 6 (C): H 8.337 8.337 8.270 0.067 RESID 7 (C): HA 4.869 4.869 4.317 0.552 RESID 7 (C): CA 57.236 57.236 61.741 -4.505 RESID 7 (C): CB 38.994 38.994 26.902 12.092 RESID 7 (C): H 8.297 8.297 8.264 0.033 RESID 8 (T): N 122.151 122.151 114.247 7.904 RESID 8 (T): HA 4.087 4.087 4.410 -0.323 RESID 8 (T): CA 64.845 64.845 63.999 0.846 RESID 8 (T): CB 68.652 68.652 69.383 -0.731 RESID 8 (T): H 8.270 8.270 8.417 -0.147 RESID 9 (S): HA 4.801 4.801 4.668 0.133 RESID 9 (S): CA 56.219 56.219 56.433 -0.214 RESID 9 (S): CB 64.263 64.263 65.431 -1.169 RESID 9 (S): H 7.471 7.471 7.601 -0.130 RESID 10 (I): N 119.738 119.738 121.144 -1.406 RESID 10 (I): HA 4.378 4.378 4.072 0.306 RESID 10 (I): CA 60.082 60.082 61.103 -1.021 RESID 10 (I): CB 39.241 39.241 36.984 2.257 RESID 10 (I): H 7.857 7.857 8.228 -0.371 RESID 11 (C): H 9.732 9.732 8.675 1.057 RESID 12 (S): N 119.584 119.584 122.523 -2.939 RESID 12 (S): HA 4.616 4.616 4.598 0.018 RESID 12 (S): CA 56.713 56.713 57.386 -0.673 RESID 12 (S): CB 65.844 65.844 64.500 1.344 RESID 12 (S): H 8.788 8.788 8.319 0.469 RESID 13 (L): N 123.958 123.958 119.179 4.779 RESID 13 (L): HA 3.871 3.871 4.068 -0.197 RESID 13 (L): CA 58.502 58.502 57.564 0.938 RESID 13 (L): CB 41.333 41.333 40.642 0.690 RESID 13 (L): H 8.647 8.647 8.536 0.111 RESID 14 (Y): N 117.677 117.677 117.699 -0.022 RESID 14 (Y): HA 4.176 4.176 4.741 -0.565 RESID 14 (Y): CA 60.217 60.217 59.931 0.286 RESID 14 (Y): CB 37.838 37.838 37.375 0.463 RESID 14 (Y): H 7.509 7.509 7.476 0.033 RESID 15 (Q): N 120.146 120.146 118.146 2.000 RESID 15 (Q): HA 4.005 4.005 4.128 -0.123 RESID 15 (Q): CA 58.674 58.674 58.424 0.250 RESID 15 (Q): CB 29.196 29.196 28.583 0.613 RESID 15 (Q): H 7.576 7.576 7.603 -0.027 RESID 16 (L): N 122.310 122.310 119.801 2.509 RESID 16 (L): HA 4.191 4.191 4.277 -0.086 RESID 16 (L): CA 58.313 58.313 57.812 0.501 RESID 16 (L): CB 42.194 42.194 41.855 0.339 RESID 16 (L): H 8.116 8.116 8.159 -0.043 RESID 17 (E): N 116.342 116.342 118.763 -2.421 RESID 17 (E): HA 4.210 4.210 4.085 0.125 RESID 17 (E): CA 57.744 57.744 59.277 -1.533 RESID 17 (E): CB 27.748 27.748 29.145 -1.397 RESID 17 (E): H 8.099 8.099 8.432 -0.333 RESID 18 (N): HA 4.501 4.501 4.543 -0.042 RESID 18 (N): CA 54.944 54.944 55.139 -0.195 RESID 18 (N): CB 38.593 38.593 38.750 -0.157 RESID 18 (N): H 7.447 7.447 7.755 -0.308 RESID 19 (Y): N 118.955 118.955 115.991 2.964 RESID 19 (Y): HA 4.480 4.480 4.453 0.027 RESID 19 (Y): CA 59.210 59.210 58.696 0.514 RESID 19 (Y): CB 38.297 38.297 38.427 -0.130 RESID 19 (Y): H 7.934 7.934 7.541 0.393 RESID 20 (C): N 118.333 118.333 120.242 -1.909 RESID 20 (C): HA 4.903 4.903 4.458 0.445 RESID 20 (C): CA 53.902 53.902 59.225 -5.323 RESID 20 (C): CB 36.186 36.186 27.349 8.837 RESID 20 (C): H 7.457 7.457 7.681 -0.224 N HA C CA CB H RESID 3 (V): 6.042 -0.318 ----- -0.386 0.286 -0.086 RESID 4 (E): 5.669 0.224 ----- -2.486 -1.076 0.311 RESID 5 (Q): ----- -0.062 ----- -0.459 0.924 -0.207 RESID 6 (C): ----- 0.486 ----- ----- ----- 0.067 RESID 7 (C): ----- 0.552 ----- -4.505 12.092 0.033 RESID 8 (T): 7.904 -0.323 ----- 0.846 -0.731 -0.147 RESID 9 (S): ----- 0.133 ----- -0.214 -1.169 -0.130 RESID 10 (I): -1.406 0.306 ----- -1.021 2.257 -0.371 RESID 11 (C): ----- ----- ----- ----- ----- 1.057 RESID 12 (S): -2.939 0.018 ----- -0.673 1.344 0.469 RESID 13 (L): 4.779 -0.197 ----- 0.938 0.690 0.111 RESID 14 (Y): -0.022 -0.565 ----- 0.286 0.463 0.033 RESID 15 (Q): 2.000 -0.123 ----- 0.250 0.613 -0.027 RESID 16 (L): 2.509 -0.086 ----- 0.501 0.339 -0.043 RESID 17 (E): -2.421 0.125 ----- -1.533 -1.397 -0.333 RESID 18 (N): ----- -0.042 ----- -0.195 -0.157 -0.308 RESID 19 (Y): 2.964 0.027 ----- 0.514 -0.130 0.393 RESID 20 (C): -1.909 0.445 ----- -5.323 8.837 -0.224 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 13 Average Difference: -1.882 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 18 Average Difference: -0.043 +/- 0.298 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: 1.958 ppm Count: 16 Average Difference: 0.841 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 3.889 ppm Count: 17 Average Difference: -1.109 +/- 3.842 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 19 Average Difference: -0.026 +/- 0.341 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.691 1.781 RESID 2 (I): HA 3.977 3.977 3.822 0.155 RESID 2 (I): CB 34.077 34.077 38.438 -4.361 RESID 2 (I): H 8.536 8.536 8.574 -0.038 RESID 3 (V): N 125.510 125.510 119.681 5.829 RESID 3 (V): HA 3.685 3.685 3.946 -0.261 RESID 3 (V): CA 65.327 65.327 65.419 -0.092 RESID 3 (V): CB 32.064 32.064 31.728 0.336 RESID 3 (V): H 8.149 8.149 8.077 0.072 RESID 4 (E): N 125.884 125.884 119.506 6.378 RESID 4 (E): HA 4.275 4.275 3.990 0.285 RESID 4 (E): CA 57.314 57.314 60.326 -3.012 RESID 4 (E): CB 27.989 27.989 29.065 -1.076 RESID 4 (E): H 8.161 8.161 7.877 0.284 RESID 5 (Q): HA 4.100 4.100 4.069 0.031 RESID 5 (Q): CA 58.845 58.845 59.061 -0.216 RESID 5 (Q): CB 29.325 29.325 28.785 0.540 RESID 5 (Q): H 8.299 8.299 8.324 -0.025 RESID 6 (C): HA 4.946 4.946 4.456 0.490 RESID 6 (C): H 8.337 8.337 7.992 0.345 RESID 7 (C): HA 4.869 4.869 4.287 0.582 RESID 7 (C): CA 57.236 57.236 62.106 -4.870 RESID 7 (C): CB 38.994 38.994 26.897 12.097 RESID 7 (C): H 8.297 8.297 8.504 -0.207 RESID 8 (T): N 122.151 122.151 112.565 9.586 RESID 8 (T): HA 4.087 4.087 4.275 -0.188 RESID 8 (T): CA 64.845 64.845 63.943 0.902 RESID 8 (T): CB 68.652 68.652 69.073 -0.421 RESID 8 (T): H 8.270 8.270 8.226 0.044 RESID 9 (S): HA 4.801 4.801 4.708 0.093 RESID 9 (S): CA 56.219 56.219 56.696 -0.477 RESID 9 (S): CB 64.263 64.263 64.895 -0.632 RESID 9 (S): H 7.471 7.471 7.521 -0.050 RESID 10 (I): N 119.738 119.738 121.494 -1.756 RESID 10 (I): HA 4.378 4.378 4.223 0.155 RESID 10 (I): CA 60.082 60.082 60.613 -0.531 RESID 10 (I): CB 39.241 39.241 38.649 0.592 RESID 10 (I): H 7.857 7.857 8.298 -0.441 RESID 11 (C): H 9.732 9.732 8.807 0.925 RESID 12 (S): N 119.584 119.584 120.203 -0.619 RESID 12 (S): HA 4.616 4.616 4.622 -0.006 RESID 12 (S): CA 56.713 56.713 57.361 -0.648 RESID 12 (S): CB 65.844 65.844 64.467 1.377 RESID 12 (S): H 8.788 8.788 8.496 0.292 RESID 13 (L): N 123.958 123.958 119.374 4.584 RESID 13 (L): HA 3.871 3.871 4.037 -0.166 RESID 13 (L): CA 58.502 58.502 57.671 0.831 RESID 13 (L): CB 41.333 41.333 40.651 0.681 RESID 13 (L): H 8.647 8.647 8.576 0.071 RESID 14 (Y): N 117.677 117.677 116.961 0.716 RESID 14 (Y): HA 4.176 4.176 4.711 -0.535 RESID 14 (Y): CA 60.217 60.217 60.133 0.084 RESID 14 (Y): CB 37.838 37.838 37.487 0.351 RESID 14 (Y): H 7.509 7.509 7.483 0.026 RESID 15 (Q): N 120.146 120.146 117.515 2.631 RESID 15 (Q): HA 4.005 4.005 4.161 -0.156 RESID 15 (Q): CA 58.674 58.674 58.243 0.431 RESID 15 (Q): CB 29.196 29.196 28.751 0.445 RESID 15 (Q): H 7.576 7.576 7.612 -0.036 RESID 16 (L): N 122.310 122.310 120.973 1.337 RESID 16 (L): HA 4.191 4.191 4.318 -0.127 RESID 16 (L): CA 58.313 58.313 57.902 0.411 RESID 16 (L): CB 42.194 42.194 41.715 0.479 RESID 16 (L): H 8.116 8.116 8.443 -0.327 RESID 17 (E): N 116.342 116.342 119.335 -2.993 RESID 17 (E): HA 4.210 4.210 4.024 0.186 RESID 17 (E): CA 57.744 57.744 59.356 -1.612 RESID 17 (E): CB 27.748 27.748 29.083 -1.335 RESID 17 (E): H 8.099 8.099 8.288 -0.189 RESID 18 (N): HA 4.501 4.501 4.551 -0.050 RESID 18 (N): CA 54.944 54.944 55.638 -0.694 RESID 18 (N): CB 38.593 38.593 38.462 0.131 RESID 18 (N): H 7.447 7.447 7.800 -0.353 RESID 19 (Y): N 118.955 118.955 116.922 2.033 RESID 19 (Y): HA 4.480 4.480 4.438 0.042 RESID 19 (Y): CA 59.210 59.210 59.245 -0.035 RESID 19 (Y): CB 38.297 38.297 38.488 -0.191 RESID 19 (Y): H 7.934 7.934 7.790 0.144 RESID 20 (C): N 118.333 118.333 120.303 -1.970 RESID 20 (C): HA 4.903 4.903 4.488 0.415 RESID 20 (C): CA 53.902 53.902 58.974 -5.072 RESID 20 (C): CB 36.186 36.186 25.084 11.101 RESID 20 (C): H 7.457 7.457 7.708 -0.251 N HA C CA CB H RESID 3 (V): 5.829 -0.261 ----- -0.092 0.336 0.072 RESID 4 (E): 6.378 0.285 ----- -3.012 -1.076 0.284 RESID 5 (Q): ----- 0.031 ----- -0.216 0.540 -0.025 RESID 6 (C): ----- 0.490 ----- ----- ----- 0.345 RESID 7 (C): ----- 0.582 ----- -4.870 12.097 -0.207 RESID 8 (T): 9.586 -0.188 ----- 0.902 -0.421 0.044 RESID 9 (S): ----- 0.093 ----- -0.477 -0.632 -0.050 RESID 10 (I): -1.756 0.155 ----- -0.531 0.592 -0.441 RESID 11 (C): ----- ----- ----- ----- ----- 0.925 RESID 12 (S): -0.619 -0.006 ----- -0.648 1.377 0.292 RESID 13 (L): 4.584 -0.166 ----- 0.831 0.681 0.071 RESID 14 (Y): 0.716 -0.535 ----- 0.084 0.351 0.026 RESID 15 (Q): 2.631 -0.156 ----- 0.431 0.445 -0.036 RESID 16 (L): 1.337 -0.127 ----- 0.411 0.479 -0.327 RESID 17 (E): -2.993 0.186 ----- -1.612 -1.335 -0.189 RESID 18 (N): ----- -0.050 ----- -0.694 0.131 -0.353 RESID 19 (Y): 2.033 0.042 ----- -0.035 -0.191 0.144 RESID 20 (C): -1.970 0.415 ----- -5.072 11.101 -0.251 DATA CS_STAT_INFO N RMS: 4.117 ppm Count: 13 Average Difference: -2.118 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 18 Average Difference: -0.053 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.007 ppm Count: 16 Average Difference: 0.913 +/- 1.846 ppm DATA CS_STAT_INFO CB RMS: 4.172 ppm Count: 17 Average Difference: -1.183 +/- 4.123 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 19 Average Difference: -0.015 +/- 0.311 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 122.070 1.402 RESID 2 (I): HA 3.977 3.977 3.836 0.141 RESID 2 (I): CB 34.077 34.077 38.438 -4.361 RESID 2 (I): H 8.536 8.536 8.571 -0.035 RESID 3 (V): N 125.510 125.510 120.797 4.713 RESID 3 (V): HA 3.685 3.685 4.050 -0.365 RESID 3 (V): CA 65.327 65.327 65.460 -0.133 RESID 3 (V): CB 32.064 32.064 31.458 0.606 RESID 3 (V): H 8.149 8.149 8.041 0.108 RESID 4 (E): N 125.884 125.884 119.909 5.975 RESID 4 (E): HA 4.275 4.275 4.008 0.267 RESID 4 (E): CA 57.314 57.314 59.990 -2.676 RESID 4 (E): CB 27.989 27.989 29.356 -1.367 RESID 4 (E): H 8.161 8.161 8.456 -0.295 RESID 5 (Q): HA 4.100 4.100 4.081 0.019 RESID 5 (Q): CA 58.845 58.845 59.297 -0.452 RESID 5 (Q): CB 29.325 29.325 28.776 0.549 RESID 5 (Q): H 8.299 8.299 8.421 -0.122 RESID 6 (C): HA 4.946 4.946 4.374 0.572 RESID 6 (C): H 8.337 8.337 8.326 0.011 RESID 7 (C): HA 4.869 4.869 4.268 0.601 RESID 7 (C): CA 57.236 57.236 61.992 -4.756 RESID 7 (C): CB 38.994 38.994 27.015 11.979 RESID 7 (C): H 8.297 8.297 8.277 0.020 RESID 8 (T): N 122.151 122.151 114.256 7.895 RESID 8 (T): HA 4.087 4.087 4.393 -0.306 RESID 8 (T): CA 64.845 64.845 63.619 1.226 RESID 8 (T): CB 68.652 68.652 69.130 -0.478 RESID 8 (T): H 8.270 8.270 8.223 0.047 RESID 9 (S): HA 4.801 4.801 4.677 0.124 RESID 9 (S): CA 56.219 56.219 56.991 -0.772 RESID 9 (S): CB 64.263 64.263 65.519 -1.256 RESID 9 (S): H 7.471 7.471 8.089 -0.618 RESID 10 (I): N 119.738 119.738 121.327 -1.589 RESID 10 (I): HA 4.378 4.378 4.068 0.310 RESID 10 (I): CA 60.082 60.082 60.979 -0.897 RESID 10 (I): CB 39.241 39.241 36.221 3.020 RESID 10 (I): H 7.857 7.857 8.293 -0.436 RESID 11 (C): H 9.732 9.732 8.697 1.035 RESID 12 (S): N 119.584 119.584 122.561 -2.977 RESID 12 (S): HA 4.616 4.616 4.568 0.048 RESID 12 (S): CA 56.713 56.713 57.484 -0.771 RESID 12 (S): CB 65.844 65.844 64.462 1.382 RESID 12 (S): H 8.788 8.788 8.238 0.550 RESID 13 (L): N 123.958 123.958 119.120 4.838 RESID 13 (L): HA 3.871 3.871 4.059 -0.188 RESID 13 (L): CA 58.502 58.502 57.621 0.881 RESID 13 (L): CB 41.333 41.333 40.644 0.689 RESID 13 (L): H 8.647 8.647 8.546 0.101 RESID 14 (Y): N 117.677 117.677 117.808 -0.131 RESID 14 (Y): HA 4.176 4.176 4.732 -0.556 RESID 14 (Y): CA 60.217 60.217 60.036 0.181 RESID 14 (Y): CB 37.838 37.838 37.343 0.495 RESID 14 (Y): H 7.509 7.509 7.524 -0.015 RESID 15 (Q): N 120.146 120.146 118.245 1.901 RESID 15 (Q): HA 4.005 4.005 4.133 -0.128 RESID 15 (Q): CA 58.674 58.674 58.634 0.040 RESID 15 (Q): CB 29.196 29.196 28.622 0.574 RESID 15 (Q): H 7.576 7.576 7.620 -0.044 RESID 16 (L): N 122.310 122.310 119.701 2.609 RESID 16 (L): HA 4.191 4.191 4.241 -0.050 RESID 16 (L): CA 58.313 58.313 57.802 0.511 RESID 16 (L): CB 42.194 42.194 41.857 0.337 RESID 16 (L): H 8.116 8.116 8.058 0.058 RESID 17 (E): N 116.342 116.342 119.260 -2.918 RESID 17 (E): HA 4.210 4.210 4.079 0.131 RESID 17 (E): CA 57.744 57.744 59.459 -1.715 RESID 17 (E): CB 27.748 27.748 29.249 -1.501 RESID 17 (E): H 8.099 8.099 8.369 -0.270 RESID 18 (N): HA 4.501 4.501 4.522 -0.021 RESID 18 (N): CA 54.944 54.944 55.554 -0.610 RESID 18 (N): CB 38.593 38.593 38.617 -0.024 RESID 18 (N): H 7.447 7.447 7.652 -0.205 RESID 19 (Y): N 118.955 118.955 117.001 1.954 RESID 19 (Y): HA 4.480 4.480 4.396 0.084 RESID 19 (Y): CA 59.210 59.210 59.691 -0.481 RESID 19 (Y): CB 38.297 38.297 38.636 -0.339 RESID 19 (Y): H 7.934 7.934 7.566 0.368 RESID 20 (C): N 118.333 118.333 119.145 -0.812 RESID 20 (C): HA 4.903 4.903 4.605 0.298 RESID 20 (C): CA 53.902 53.902 58.443 -4.541 RESID 20 (C): CB 36.186 36.186 28.100 8.086 RESID 20 (C): H 7.457 7.457 7.645 -0.188 N HA C CA CB H RESID 3 (V): 4.713 -0.365 ----- -0.133 0.606 0.108 RESID 4 (E): 5.975 0.267 ----- -2.676 -1.367 -0.295 RESID 5 (Q): ----- 0.019 ----- -0.452 0.549 -0.122 RESID 6 (C): ----- 0.572 ----- ----- ----- 0.011 RESID 7 (C): ----- 0.601 ----- -4.756 11.979 0.020 RESID 8 (T): 7.895 -0.306 ----- 1.226 -0.478 0.047 RESID 9 (S): ----- 0.124 ----- -0.772 -1.256 -0.618 RESID 10 (I): -1.589 0.310 ----- -0.897 3.020 -0.436 RESID 11 (C): ----- ----- ----- ----- ----- 1.035 RESID 12 (S): -2.977 0.048 ----- -0.771 1.382 0.550 RESID 13 (L): 4.838 -0.188 ----- 0.881 0.689 0.101 RESID 14 (Y): -0.131 -0.556 ----- 0.181 0.495 -0.015 RESID 15 (Q): 1.901 -0.128 ----- 0.040 0.574 -0.044 RESID 16 (L): 2.609 -0.050 ----- 0.511 0.337 0.058 RESID 17 (E): -2.918 0.131 ----- -1.715 -1.501 -0.270 RESID 18 (N): ----- -0.021 ----- -0.610 -0.024 -0.205 RESID 19 (Y): 1.954 0.084 ----- -0.481 -0.339 0.368 RESID 20 (C): -0.812 0.298 ----- -4.541 8.086 -0.188 DATA CS_STAT_INFO N RMS: 3.726 ppm Count: 13 Average Difference: -1.758 +/- 3.419 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 18 Average Difference: -0.055 +/- 0.301 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: 1.916 ppm Count: 16 Average Difference: 0.935 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 3.810 ppm Count: 17 Average Difference: -1.082 +/- 3.766 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 19 Average Difference: -0.004 +/- 0.362 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.340 2.132 RESID 2 (I): HA 3.977 3.977 4.185 -0.208 RESID 2 (I): CB 34.077 34.077 38.641 -4.564 RESID 2 (I): H 8.536 8.536 8.557 -0.021 RESID 3 (V): N 125.510 125.510 120.694 4.816 RESID 3 (V): HA 3.685 3.685 3.850 -0.165 RESID 3 (V): CA 65.327 65.327 65.250 0.077 RESID 3 (V): CB 32.064 32.064 31.177 0.887 RESID 3 (V): H 8.149 8.149 8.130 0.019 RESID 4 (E): N 125.884 125.884 119.912 5.972 RESID 4 (E): HA 4.275 4.275 4.025 0.250 RESID 4 (E): CA 57.314 57.314 59.434 -2.120 RESID 4 (E): CB 27.989 27.989 29.328 -1.339 RESID 4 (E): H 8.161 8.161 7.854 0.307 RESID 5 (Q): HA 4.100 4.100 4.121 -0.021 RESID 5 (Q): CA 58.845 58.845 58.718 0.127 RESID 5 (Q): CB 29.325 29.325 28.846 0.479 RESID 5 (Q): H 8.299 8.299 7.915 0.384 RESID 6 (C): HA 4.946 4.946 4.645 0.301 RESID 6 (C): H 8.337 8.337 7.577 0.760 RESID 7 (C): HA 4.869 4.869 4.312 0.557 RESID 7 (C): CA 57.236 57.236 61.872 -4.636 RESID 7 (C): CB 38.994 38.994 27.160 11.834 RESID 7 (C): H 8.297 8.297 8.326 -0.029 RESID 8 (T): N 122.151 122.151 113.185 8.966 RESID 8 (T): HA 4.087 4.087 4.281 -0.194 RESID 8 (T): CA 64.845 64.845 63.717 1.128 RESID 8 (T): CB 68.652 68.652 68.970 -0.318 RESID 8 (T): H 8.270 8.270 8.405 -0.135 RESID 9 (S): HA 4.801 4.801 4.663 0.138 RESID 9 (S): CA 56.219 56.219 56.724 -0.505 RESID 9 (S): CB 64.263 64.263 65.584 -1.321 RESID 9 (S): H 7.471 7.471 7.515 -0.044 RESID 10 (I): N 119.738 119.738 121.307 -1.569 RESID 10 (I): HA 4.378 4.378 4.207 0.171 RESID 10 (I): CA 60.082 60.082 60.016 0.066 RESID 10 (I): CB 39.241 39.241 36.752 2.490 RESID 10 (I): H 7.857 7.857 8.266 -0.409 RESID 11 (C): H 9.732 9.732 8.832 0.900 RESID 12 (S): N 119.584 119.584 121.487 -1.903 RESID 12 (S): HA 4.616 4.616 4.616 -0.000 RESID 12 (S): CA 56.713 56.713 57.457 -0.744 RESID 12 (S): CB 65.844 65.844 64.544 1.300 RESID 12 (S): H 8.788 8.788 8.546 0.242 RESID 13 (L): N 123.958 123.958 117.728 6.230 RESID 13 (L): HA 3.871 3.871 4.071 -0.200 RESID 13 (L): CA 58.502 58.502 57.409 1.093 RESID 13 (L): CB 41.333 41.333 40.863 0.470 RESID 13 (L): H 8.647 8.647 8.511 0.136 RESID 14 (Y): N 117.677 117.677 117.623 0.054 RESID 14 (Y): HA 4.176 4.176 4.398 -0.222 RESID 14 (Y): CA 60.217 60.217 60.641 -0.424 RESID 14 (Y): CB 37.838 37.838 37.434 0.404 RESID 14 (Y): H 7.509 7.509 7.146 0.363 RESID 15 (Q): N 120.146 120.146 118.081 2.065 RESID 15 (Q): HA 4.005 4.005 4.150 -0.145 RESID 15 (Q): CA 58.674 58.674 57.995 0.679 RESID 15 (Q): CB 29.196 29.196 28.346 0.850 RESID 15 (Q): H 7.576 7.576 7.662 -0.085 RESID 16 (L): N 122.310 122.310 119.937 2.373 RESID 16 (L): HA 4.191 4.191 4.196 -0.005 RESID 16 (L): CA 58.313 58.313 57.834 0.479 RESID 16 (L): CB 42.194 42.194 41.712 0.482 RESID 16 (L): H 8.116 8.116 8.449 -0.333 RESID 17 (E): N 116.342 116.342 118.949 -2.607 RESID 17 (E): HA 4.210 4.210 4.081 0.129 RESID 17 (E): CA 57.744 57.744 59.138 -1.394 RESID 17 (E): CB 27.748 27.748 29.368 -1.620 RESID 17 (E): H 8.099 8.099 8.468 -0.369 RESID 18 (N): HA 4.501 4.501 4.501 -0.000 RESID 18 (N): CA 54.944 54.944 55.621 -0.677 RESID 18 (N): CB 38.593 38.593 38.138 0.455 RESID 18 (N): H 7.447 7.447 7.758 -0.311 RESID 19 (Y): N 118.955 118.955 119.262 -0.307 RESID 19 (Y): HA 4.480 4.480 4.397 0.083 RESID 19 (Y): CA 59.210 59.210 60.148 -0.938 RESID 19 (Y): CB 38.297 38.297 38.630 -0.334 RESID 19 (Y): H 7.934 7.934 7.920 0.014 RESID 20 (C): N 118.333 118.333 115.902 2.431 RESID 20 (C): HA 4.903 4.903 4.865 0.038 RESID 20 (C): CA 53.902 53.902 56.432 -2.530 RESID 20 (C): CB 36.186 36.186 26.773 9.414 RESID 20 (C): H 7.457 7.457 7.880 -0.423 N HA C CA CB H RESID 3 (V): 4.816 -0.165 ----- 0.077 0.887 0.019 RESID 4 (E): 5.972 0.250 ----- -2.120 -1.339 0.307 RESID 5 (Q): ----- -0.021 ----- 0.127 0.479 0.384 RESID 6 (C): ----- 0.301 ----- ----- ----- 0.760 RESID 7 (C): ----- 0.557 ----- -4.636 11.834 -0.029 RESID 8 (T): 8.966 -0.194 ----- 1.128 -0.318 -0.135 RESID 9 (S): ----- 0.138 ----- -0.505 -1.321 -0.044 RESID 10 (I): -1.569 0.171 ----- 0.066 2.490 -0.409 RESID 11 (C): ----- ----- ----- ----- ----- 0.900 RESID 12 (S): -1.903 -0.000 ----- -0.744 1.300 0.242 RESID 13 (L): 6.230 -0.200 ----- 1.093 0.470 0.136 RESID 14 (Y): 0.054 -0.222 ----- -0.424 0.404 0.363 RESID 15 (Q): 2.065 -0.145 ----- 0.679 0.850 -0.085 RESID 16 (L): 2.373 -0.005 ----- 0.479 0.482 -0.333 RESID 17 (E): -2.607 0.129 ----- -1.394 -1.620 -0.369 RESID 18 (N): ----- -0.000 ----- -0.677 0.455 -0.311 RESID 19 (Y): -0.307 0.083 ----- -0.938 -0.334 0.014 RESID 20 (C): 2.431 0.038 ----- -2.530 9.414 -0.423 DATA CS_STAT_INFO N RMS: 4.032 ppm Count: 13 Average Difference: -2.204 +/- 3.515 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 18 Average Difference: -0.028 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 16 Average Difference: 0.645 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 3.958 ppm Count: 17 Average Difference: -1.151 +/- 3.903 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 19 Average Difference: -0.051 +/- 0.373 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.002 3.470 RESID 2 (I): HA 3.977 3.977 3.874 0.103 RESID 2 (I): CB 34.077 34.077 38.502 -4.425 RESID 2 (I): H 8.536 8.536 8.283 0.253 RESID 3 (V): N 125.510 125.510 119.780 5.730 RESID 3 (V): HA 3.685 3.685 3.909 -0.224 RESID 3 (V): CA 65.327 65.327 64.749 0.578 RESID 3 (V): CB 32.064 32.064 31.828 0.236 RESID 3 (V): H 8.149 8.149 7.933 0.216 RESID 4 (E): N 125.884 125.884 119.378 6.506 RESID 4 (E): HA 4.275 4.275 3.960 0.315 RESID 4 (E): CA 57.314 57.314 59.358 -2.044 RESID 4 (E): CB 27.989 27.989 29.328 -1.339 RESID 4 (E): H 8.161 8.161 7.671 0.490 RESID 5 (Q): HA 4.100 4.100 4.105 -0.005 RESID 5 (Q): CA 58.845 58.845 58.973 -0.128 RESID 5 (Q): CB 29.325 29.325 28.720 0.605 RESID 5 (Q): H 8.299 8.299 7.795 0.504 RESID 6 (C): HA 4.946 4.946 4.570 0.376 RESID 6 (C): H 8.337 8.337 8.692 -0.355 RESID 7 (C): HA 4.869 4.869 4.421 0.448 RESID 7 (C): CA 57.236 57.236 60.953 -3.717 RESID 7 (C): CB 38.994 38.994 27.032 11.962 RESID 7 (C): H 8.297 8.297 7.885 0.412 RESID 8 (T): N 122.151 122.151 114.017 8.134 RESID 8 (T): HA 4.087 4.087 4.339 -0.252 RESID 8 (T): CA 64.845 64.845 63.957 0.888 RESID 8 (T): CB 68.652 68.652 69.813 -1.161 RESID 8 (T): H 8.270 8.270 8.160 0.110 RESID 9 (S): HA 4.801 4.801 4.748 0.053 RESID 9 (S): CA 56.219 56.219 55.953 0.266 RESID 9 (S): CB 64.263 64.263 64.775 -0.512 RESID 9 (S): H 7.471 7.471 7.929 -0.458 RESID 10 (I): N 119.738 119.738 122.468 -2.730 RESID 10 (I): HA 4.378 4.378 3.999 0.379 RESID 10 (I): CA 60.082 60.082 61.939 -1.857 RESID 10 (I): CB 39.241 39.241 37.501 1.740 RESID 10 (I): H 7.857 7.857 8.508 -0.651 RESID 11 (C): H 9.732 9.732 8.361 1.371 RESID 12 (S): N 119.584 119.584 118.395 1.189 RESID 12 (S): HA 4.616 4.616 4.461 0.155 RESID 12 (S): CA 56.713 56.713 57.823 -1.110 RESID 12 (S): CB 65.844 65.844 64.681 1.163 RESID 12 (S): H 8.788 8.788 7.978 0.810 RESID 13 (L): N 123.958 123.958 117.390 6.568 RESID 13 (L): HA 3.871 3.871 4.009 -0.138 RESID 13 (L): CA 58.502 58.502 57.460 1.042 RESID 13 (L): CB 41.333 41.333 40.945 0.388 RESID 13 (L): H 8.647 8.647 8.513 0.134 RESID 14 (Y): N 117.677 117.677 115.418 2.259 RESID 14 (Y): HA 4.176 4.176 4.331 -0.155 RESID 14 (Y): CA 60.217 60.217 60.631 -0.414 RESID 14 (Y): CB 37.838 37.838 37.586 0.252 RESID 14 (Y): H 7.509 7.509 7.343 0.166 RESID 15 (Q): N 120.146 120.146 117.574 2.572 RESID 15 (Q): HA 4.005 4.005 4.218 -0.213 RESID 15 (Q): CA 58.674 58.674 58.304 0.370 RESID 15 (Q): CB 29.196 29.196 29.104 0.092 RESID 15 (Q): H 7.576 7.576 7.762 -0.186 RESID 16 (L): N 122.310 122.310 121.053 1.257 RESID 16 (L): HA 4.191 4.191 4.208 -0.017 RESID 16 (L): CA 58.313 58.313 57.873 0.440 RESID 16 (L): CB 42.194 42.194 41.647 0.547 RESID 16 (L): H 8.116 8.116 8.504 -0.388 RESID 17 (E): N 116.342 116.342 119.297 -2.955 RESID 17 (E): HA 4.210 4.210 4.060 0.150 RESID 17 (E): CA 57.744 57.744 59.140 -1.396 RESID 17 (E): CB 27.748 27.748 28.986 -1.238 RESID 17 (E): H 8.099 8.099 8.080 0.019 RESID 18 (N): HA 4.501 4.501 4.547 -0.046 RESID 18 (N): CA 54.944 54.944 54.927 0.017 RESID 18 (N): CB 38.593 38.593 38.316 0.277 RESID 18 (N): H 7.447 7.447 8.015 -0.568 RESID 19 (Y): N 118.955 118.955 116.264 2.691 RESID 19 (Y): HA 4.480 4.480 4.470 0.010 RESID 19 (Y): CA 59.210 59.210 58.693 0.517 RESID 19 (Y): CB 38.297 38.297 38.159 0.138 RESID 19 (Y): H 7.934 7.934 7.806 0.128 RESID 20 (C): N 118.333 118.333 120.661 -2.328 RESID 20 (C): HA 4.903 4.903 4.456 0.447 RESID 20 (C): CA 53.902 53.902 59.361 -5.458 RESID 20 (C): CB 36.186 36.186 27.395 8.791 RESID 20 (C): H 7.457 7.457 7.671 -0.214 N HA C CA CB H RESID 3 (V): 5.730 -0.224 ----- 0.578 0.236 0.216 RESID 4 (E): 6.506 0.315 ----- -2.044 -1.339 0.490 RESID 5 (Q): ----- -0.005 ----- -0.128 0.605 0.504 RESID 6 (C): ----- 0.376 ----- ----- ----- -0.355 RESID 7 (C): ----- 0.448 ----- -3.717 11.962 0.412 RESID 8 (T): 8.134 -0.252 ----- 0.888 -1.161 0.110 RESID 9 (S): ----- 0.053 ----- 0.266 -0.512 -0.458 RESID 10 (I): -2.730 0.379 ----- -1.857 1.740 -0.651 RESID 11 (C): ----- ----- ----- ----- ----- 1.371 RESID 12 (S): 1.189 0.155 ----- -1.110 1.163 0.810 RESID 13 (L): 6.568 -0.138 ----- 1.042 0.388 0.134 RESID 14 (Y): 2.259 -0.155 ----- -0.414 0.252 0.166 RESID 15 (Q): 2.572 -0.213 ----- 0.370 0.092 -0.186 RESID 16 (L): 1.257 -0.017 ----- 0.440 0.547 -0.388 RESID 17 (E): -2.955 0.150 ----- -1.396 -1.238 0.019 RESID 18 (N): ----- -0.046 ----- 0.017 0.277 -0.568 RESID 19 (Y): 2.691 0.010 ----- 0.517 0.138 0.128 RESID 20 (C): -2.328 0.447 ----- -5.458 8.791 -0.214 DATA CS_STAT_INFO N RMS: 4.297 ppm Count: 13 Average Difference: -2.489 +/- 3.646 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: -0.077 +/- 0.235 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: 1.895 ppm Count: 16 Average Difference: 0.750 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 3.837 ppm Count: 17 Average Difference: -1.030 +/- 3.810 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 19 Average Difference: -0.094 +/- 0.502 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.792 2.680 RESID 2 (I): HA 3.977 3.977 3.941 0.036 RESID 2 (I): CB 34.077 34.077 38.361 -4.285 RESID 2 (I): H 8.536 8.536 8.528 0.008 RESID 3 (V): N 125.510 125.510 119.902 5.608 RESID 3 (V): HA 3.685 3.685 3.938 -0.253 RESID 3 (V): CA 65.327 65.327 65.922 -0.595 RESID 3 (V): CB 32.064 32.064 31.423 0.641 RESID 3 (V): H 8.149 8.149 7.807 0.342 RESID 4 (E): N 125.884 125.884 119.272 6.612 RESID 4 (E): HA 4.275 4.275 4.010 0.265 RESID 4 (E): CA 57.314 57.314 59.838 -2.524 RESID 4 (E): CB 27.989 27.989 29.299 -1.310 RESID 4 (E): H 8.161 8.161 8.544 -0.384 RESID 5 (Q): HA 4.100 4.100 4.080 0.020 RESID 5 (Q): CA 58.845 58.845 59.320 -0.475 RESID 5 (Q): CB 29.325 29.325 28.839 0.486 RESID 5 (Q): H 8.299 8.299 8.117 0.182 RESID 6 (C): HA 4.946 4.946 4.578 0.368 RESID 6 (C): H 8.337 8.337 7.939 0.398 RESID 7 (C): HA 4.869 4.869 4.417 0.452 RESID 7 (C): CA 57.236 57.236 61.063 -3.828 RESID 7 (C): CB 38.994 38.994 27.031 11.963 RESID 7 (C): H 8.297 8.297 8.012 0.284 RESID 8 (T): N 122.151 122.151 114.023 8.128 RESID 8 (T): HA 4.087 4.087 4.382 -0.295 RESID 8 (T): CA 64.845 64.845 64.101 0.744 RESID 8 (T): CB 68.652 68.652 69.555 -0.903 RESID 8 (T): H 8.270 8.270 8.383 -0.113 RESID 9 (S): HA 4.801 4.801 4.770 0.031 RESID 9 (S): CA 56.219 56.219 56.744 -0.525 RESID 9 (S): CB 64.263 64.263 65.304 -1.041 RESID 9 (S): H 7.471 7.471 7.881 -0.410 RESID 10 (I): N 119.738 119.738 122.556 -2.818 RESID 10 (I): HA 4.378 4.378 4.001 0.377 RESID 10 (I): CA 60.082 60.082 61.606 -1.524 RESID 10 (I): CB 39.241 39.241 37.661 1.580 RESID 10 (I): H 7.857 7.857 8.554 -0.697 RESID 11 (C): H 9.732 9.732 8.285 1.447 RESID 12 (S): N 119.584 119.584 118.120 1.464 RESID 12 (S): HA 4.616 4.616 4.429 0.187 RESID 12 (S): CA 56.713 56.713 57.856 -1.143 RESID 12 (S): CB 65.844 65.844 64.176 1.668 RESID 12 (S): H 8.788 8.788 8.195 0.593 RESID 13 (L): N 123.958 123.958 119.159 4.799 RESID 13 (L): HA 3.871 3.871 3.997 -0.126 RESID 13 (L): CA 58.502 58.502 57.713 0.789 RESID 13 (L): CB 41.333 41.333 40.675 0.658 RESID 13 (L): H 8.647 8.647 8.584 0.063 RESID 14 (Y): N 117.677 117.677 116.956 0.721 RESID 14 (Y): HA 4.176 4.176 4.641 -0.465 RESID 14 (Y): CA 60.217 60.217 60.177 0.040 RESID 14 (Y): CB 37.838 37.838 37.388 0.450 RESID 14 (Y): H 7.509 7.509 7.501 0.008 RESID 15 (Q): N 120.146 120.146 117.830 2.316 RESID 15 (Q): HA 4.005 4.005 4.175 -0.170 RESID 15 (Q): CA 58.674 58.674 58.359 0.315 RESID 15 (Q): CB 29.196 29.196 28.643 0.553 RESID 15 (Q): H 7.576 7.576 7.657 -0.081 RESID 16 (L): N 122.310 122.310 120.674 1.636 RESID 16 (L): HA 4.191 4.191 4.285 -0.094 RESID 16 (L): CA 58.313 58.313 57.735 0.578 RESID 16 (L): CB 42.194 42.194 41.641 0.553 RESID 16 (L): H 8.116 8.116 8.367 -0.251 RESID 17 (E): N 116.342 116.342 119.669 -3.327 RESID 17 (E): HA 4.210 4.210 4.032 0.178 RESID 17 (E): CA 57.744 57.744 59.364 -1.620 RESID 17 (E): CB 27.748 27.748 29.153 -1.405 RESID 17 (E): H 8.099 8.099 8.312 -0.213 RESID 18 (N): HA 4.501 4.501 4.677 -0.176 RESID 18 (N): CA 54.944 54.944 55.910 -0.966 RESID 18 (N): CB 38.593 38.593 38.443 0.150 RESID 18 (N): H 7.447 7.447 7.883 -0.436 RESID 19 (Y): N 118.955 118.955 120.093 -1.138 RESID 19 (Y): HA 4.480 4.480 4.359 0.121 RESID 19 (Y): CA 59.210 59.210 60.932 -1.722 RESID 19 (Y): CB 38.297 38.297 38.502 -0.205 RESID 19 (Y): H 7.934 7.934 8.259 -0.325 RESID 20 (C): N 118.333 118.333 114.143 4.190 RESID 20 (C): HA 4.903 4.903 4.876 0.027 RESID 20 (C): CA 53.902 53.902 56.855 -2.953 RESID 20 (C): CB 36.186 36.186 27.770 8.416 RESID 20 (C): H 7.457 7.457 8.098 -0.641 N HA C CA CB H RESID 3 (V): 5.608 -0.253 ----- -0.595 0.641 0.342 RESID 4 (E): 6.612 0.265 ----- -2.524 -1.310 -0.384 RESID 5 (Q): ----- 0.020 ----- -0.475 0.486 0.182 RESID 6 (C): ----- 0.368 ----- ----- ----- 0.398 RESID 7 (C): ----- 0.452 ----- -3.828 11.963 0.284 RESID 8 (T): 8.128 -0.295 ----- 0.744 -0.903 -0.113 RESID 9 (S): ----- 0.031 ----- -0.525 -1.041 -0.410 RESID 10 (I): -2.818 0.377 ----- -1.524 1.580 -0.697 RESID 11 (C): ----- ----- ----- ----- ----- 1.447 RESID 12 (S): 1.464 0.187 ----- -1.143 1.668 0.593 RESID 13 (L): 4.799 -0.126 ----- 0.789 0.658 0.063 RESID 14 (Y): 0.721 -0.465 ----- 0.040 0.450 0.008 RESID 15 (Q): 2.316 -0.170 ----- 0.315 0.553 -0.081 RESID 16 (L): 1.636 -0.094 ----- 0.578 0.553 -0.251 RESID 17 (E): -3.327 0.178 ----- -1.620 -1.405 -0.213 RESID 18 (N): ----- -0.176 ----- -0.966 0.150 -0.436 RESID 19 (Y): -1.138 0.121 ----- -1.722 -0.205 -0.325 RESID 20 (C): 4.190 0.027 ----- -2.953 8.416 -0.641 DATA CS_STAT_INFO N RMS: 4.114 ppm Count: 13 Average Difference: -2.375 +/- 3.496 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 18 Average Difference: -0.027 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.627 ppm Count: 16 Average Difference: 0.963 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 3.797 ppm Count: 17 Average Difference: -1.057 +/- 3.759 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 19 Average Difference: 0.012 +/- 0.498 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.213 2.259 RESID 2 (I): HA 3.977 3.977 4.507 -0.530 RESID 2 (I): CB 34.077 34.077 38.623 -4.545 RESID 2 (I): H 8.536 8.536 8.435 0.101 RESID 3 (V): N 125.510 125.510 121.535 3.975 RESID 3 (V): HA 3.685 3.685 3.991 -0.306 RESID 3 (V): CA 65.327 65.327 65.981 -0.654 RESID 3 (V): CB 32.064 32.064 30.738 1.326 RESID 3 (V): H 8.149 8.149 8.010 0.139 RESID 4 (E): N 125.884 125.884 118.351 7.533 RESID 4 (E): HA 4.275 4.275 4.056 0.219 RESID 4 (E): CA 57.314 57.314 59.512 -2.198 RESID 4 (E): CB 27.989 27.989 28.239 -0.251 RESID 4 (E): H 8.161 8.161 9.063 -0.902 RESID 5 (Q): HA 4.100 4.100 4.155 -0.055 RESID 5 (Q): CA 58.845 58.845 58.400 0.445 RESID 5 (Q): CB 29.325 29.325 28.815 0.510 RESID 5 (Q): H 8.299 8.299 7.803 0.496 RESID 6 (C): HA 4.946 4.946 4.501 0.445 RESID 6 (C): H 8.337 8.337 7.776 0.561 RESID 7 (C): HA 4.869 4.869 4.347 0.522 RESID 7 (C): CA 57.236 57.236 60.703 -3.467 RESID 7 (C): CB 38.994 38.994 27.539 11.455 RESID 7 (C): H 8.297 8.297 7.570 0.727 RESID 8 (T): N 122.151 122.151 114.414 7.737 RESID 8 (T): HA 4.087 4.087 4.183 -0.096 RESID 8 (T): CA 64.845 64.845 64.086 0.759 RESID 8 (T): CB 68.652 68.652 68.843 -0.191 RESID 8 (T): H 8.270 8.270 8.465 -0.195 RESID 9 (S): HA 4.801 4.801 4.607 0.194 RESID 9 (S): CA 56.219 56.219 56.791 -0.572 RESID 9 (S): CB 64.263 64.263 65.618 -1.355 RESID 9 (S): H 7.471 7.471 7.459 0.012 RESID 10 (I): N 119.738 119.738 121.452 -1.714 RESID 10 (I): HA 4.378 4.378 4.236 0.142 RESID 10 (I): CA 60.082 60.082 60.777 -0.695 RESID 10 (I): CB 39.241 39.241 37.544 1.697 RESID 10 (I): H 7.857 7.857 8.226 -0.369 RESID 11 (C): H 9.732 9.732 8.504 1.228 RESID 12 (S): N 119.584 119.584 117.755 1.829 RESID 12 (S): HA 4.616 4.616 4.655 -0.039 RESID 12 (S): CA 56.713 56.713 57.021 -0.308 RESID 12 (S): CB 65.844 65.844 64.858 0.986 RESID 12 (S): H 8.788 8.788 8.376 0.412 RESID 13 (L): N 123.958 123.958 117.688 6.270 RESID 13 (L): HA 3.871 3.871 4.078 -0.207 RESID 13 (L): CA 58.502 58.502 57.122 1.380 RESID 13 (L): CB 41.333 41.333 40.889 0.444 RESID 13 (L): H 8.647 8.647 8.415 0.232 RESID 14 (Y): N 117.677 117.677 117.313 0.364 RESID 14 (Y): HA 4.176 4.176 4.340 -0.164 RESID 14 (Y): CA 60.217 60.217 60.349 -0.132 RESID 14 (Y): CB 37.838 37.838 37.469 0.369 RESID 14 (Y): H 7.509 7.509 7.002 0.507 RESID 15 (Q): N 120.146 120.146 117.570 2.576 RESID 15 (Q): HA 4.005 4.005 4.227 -0.222 RESID 15 (Q): CA 58.674 58.674 57.647 1.027 RESID 15 (Q): CB 29.196 29.196 28.404 0.792 RESID 15 (Q): H 7.576 7.576 7.606 -0.030 RESID 16 (L): N 122.310 122.310 121.313 0.997 RESID 16 (L): HA 4.191 4.191 3.861 0.330 RESID 16 (L): CA 58.313 58.313 57.837 0.476 RESID 16 (L): CB 42.194 42.194 41.584 0.610 RESID 16 (L): H 8.116 8.116 8.427 -0.311 RESID 17 (E): N 116.342 116.342 119.378 -3.036 RESID 17 (E): HA 4.210 4.210 4.052 0.158 RESID 17 (E): CA 57.744 57.744 59.314 -1.570 RESID 17 (E): CB 27.748 27.748 29.177 -1.429 RESID 17 (E): H 8.099 8.099 8.144 -0.045 RESID 18 (N): HA 4.501 4.501 4.568 -0.067 RESID 18 (N): CA 54.944 54.944 55.336 -0.392 RESID 18 (N): CB 38.593 38.593 38.571 0.022 RESID 18 (N): H 7.447 7.447 7.873 -0.426 RESID 19 (Y): N 118.955 118.955 117.082 1.873 RESID 19 (Y): HA 4.480 4.480 4.441 0.039 RESID 19 (Y): CA 59.210 59.210 59.247 -0.037 RESID 19 (Y): CB 38.297 38.297 38.612 -0.315 RESID 19 (Y): H 7.934 7.934 8.063 -0.129 RESID 20 (C): N 118.333 118.333 116.367 1.966 RESID 20 (C): HA 4.903 4.903 4.976 -0.073 RESID 20 (C): CA 53.902 53.902 55.787 -1.885 RESID 20 (C): CB 36.186 36.186 30.992 5.194 RESID 20 (C): H 7.457 7.457 7.665 -0.208 N HA C CA CB H RESID 3 (V): 3.975 -0.306 ----- -0.654 1.326 0.139 RESID 4 (E): 7.533 0.219 ----- -2.198 -0.251 -0.902 RESID 5 (Q): ----- -0.055 ----- 0.445 0.510 0.496 RESID 6 (C): ----- 0.445 ----- ----- ----- 0.561 RESID 7 (C): ----- 0.522 ----- -3.467 11.455 0.727 RESID 8 (T): 7.737 -0.096 ----- 0.759 -0.191 -0.195 RESID 9 (S): ----- 0.194 ----- -0.572 -1.355 0.012 RESID 10 (I): -1.714 0.142 ----- -0.695 1.697 -0.369 RESID 11 (C): ----- ----- ----- ----- ----- 1.228 RESID 12 (S): 1.829 -0.039 ----- -0.308 0.986 0.412 RESID 13 (L): 6.270 -0.207 ----- 1.380 0.444 0.232 RESID 14 (Y): 0.364 -0.164 ----- -0.132 0.369 0.507 RESID 15 (Q): 2.576 -0.222 ----- 1.027 0.792 -0.030 RESID 16 (L): 0.997 0.330 ----- 0.476 0.610 -0.311 RESID 17 (E): -3.036 0.158 ----- -1.570 -1.429 -0.045 RESID 18 (N): ----- -0.067 ----- -0.392 0.022 -0.426 RESID 19 (Y): 1.873 0.039 ----- -0.037 -0.315 -0.129 RESID 20 (C): 1.966 -0.073 ----- -1.885 5.194 -0.208 DATA CS_STAT_INFO N RMS: 3.995 ppm Count: 13 Average Difference: -2.510 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 18 Average Difference: -0.016 +/- 0.268 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: 1.331 ppm Count: 16 Average Difference: 0.489 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 3.344 ppm Count: 17 Average Difference: -0.901 +/- 3.320 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 19 Average Difference: -0.095 +/- 0.487 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.873 2.599 RESID 2 (I): HA 3.977 3.977 3.852 0.125 RESID 2 (I): CB 34.077 34.077 38.354 -4.277 RESID 2 (I): H 8.536 8.536 8.307 0.229 RESID 3 (V): N 125.510 125.510 121.662 3.848 RESID 3 (V): HA 3.685 3.685 4.113 -0.428 RESID 3 (V): CA 65.327 65.327 65.225 0.102 RESID 3 (V): CB 32.064 32.064 31.518 0.546 RESID 3 (V): H 8.149 8.149 7.975 0.174 RESID 4 (E): N 125.884 125.884 119.344 6.540 RESID 4 (E): HA 4.275 4.275 4.012 0.263 RESID 4 (E): CA 57.314 57.314 59.962 -2.647 RESID 4 (E): CB 27.989 27.989 29.199 -1.210 RESID 4 (E): H 8.161 8.161 8.491 -0.330 RESID 5 (Q): HA 4.100 4.100 4.106 -0.006 RESID 5 (Q): CA 58.845 58.845 58.977 -0.132 RESID 5 (Q): CB 29.325 29.325 28.717 0.608 RESID 5 (Q): H 8.299 8.299 7.834 0.465 RESID 6 (C): HA 4.946 4.946 4.385 0.561 RESID 6 (C): H 8.337 8.337 7.810 0.527 RESID 7 (C): HA 4.869 4.869 4.316 0.553 RESID 7 (C): CA 57.236 57.236 61.043 -3.807 RESID 7 (C): CB 38.994 38.994 27.180 11.814 RESID 7 (C): H 8.297 8.297 8.234 0.063 RESID 8 (T): N 122.151 122.151 112.677 9.474 RESID 8 (T): HA 4.087 4.087 4.228 -0.141 RESID 8 (T): CA 64.845 64.845 64.222 0.623 RESID 8 (T): CB 68.652 68.652 69.067 -0.415 RESID 8 (T): H 8.270 8.270 8.216 0.054 RESID 9 (S): HA 4.801 4.801 4.657 0.144 RESID 9 (S): CA 56.219 56.219 56.744 -0.525 RESID 9 (S): CB 64.263 64.263 64.973 -0.710 RESID 9 (S): H 7.471 7.471 7.536 -0.065 RESID 10 (I): N 119.738 119.738 121.880 -2.142 RESID 10 (I): HA 4.378 4.378 4.243 0.135 RESID 10 (I): CA 60.082 60.082 60.676 -0.594 RESID 10 (I): CB 39.241 39.241 37.436 1.805 RESID 10 (I): H 7.857 7.857 8.305 -0.448 RESID 11 (C): H 9.732 9.732 8.391 1.341 RESID 12 (S): N 119.584 119.584 118.113 1.471 RESID 12 (S): HA 4.616 4.616 4.650 -0.034 RESID 12 (S): CA 56.713 56.713 57.077 -0.364 RESID 12 (S): CB 65.844 65.844 64.525 1.319 RESID 12 (S): H 8.788 8.788 8.389 0.399 RESID 13 (L): N 123.958 123.958 117.509 6.449 RESID 13 (L): HA 3.871 3.871 4.078 -0.207 RESID 13 (L): CA 58.502 58.502 57.387 1.115 RESID 13 (L): CB 41.333 41.333 40.899 0.434 RESID 13 (L): H 8.647 8.647 8.432 0.215 RESID 14 (Y): N 117.677 117.677 117.197 0.480 RESID 14 (Y): HA 4.176 4.176 4.654 -0.478 RESID 14 (Y): CA 60.217 60.217 60.075 0.142 RESID 14 (Y): CB 37.838 37.838 37.403 0.435 RESID 14 (Y): H 7.509 7.509 7.047 0.462 RESID 15 (Q): N 120.146 120.146 117.777 2.369 RESID 15 (Q): HA 4.005 4.005 4.163 -0.158 RESID 15 (Q): CA 58.674 58.674 58.178 0.496 RESID 15 (Q): CB 29.196 29.196 28.516 0.680 RESID 15 (Q): H 7.576 7.576 7.612 -0.036 RESID 16 (L): N 122.310 122.310 121.079 1.231 RESID 16 (L): HA 4.191 4.191 4.287 -0.096 RESID 16 (L): CA 58.313 58.313 57.842 0.471 RESID 16 (L): CB 42.194 42.194 41.759 0.435 RESID 16 (L): H 8.116 8.116 8.431 -0.315 RESID 17 (E): N 116.342 116.342 119.036 -2.694 RESID 17 (E): HA 4.210 4.210 4.076 0.134 RESID 17 (E): CA 57.744 57.744 59.104 -1.360 RESID 17 (E): CB 27.748 27.748 29.160 -1.412 RESID 17 (E): H 8.099 8.099 8.176 -0.077 RESID 18 (N): HA 4.501 4.501 4.502 -0.001 RESID 18 (N): CA 54.944 54.944 55.849 -0.905 RESID 18 (N): CB 38.593 38.593 38.430 0.163 RESID 18 (N): H 7.447 7.447 7.827 -0.380 RESID 19 (Y): N 118.955 118.955 118.476 0.479 RESID 19 (Y): HA 4.480 4.480 4.381 0.099 RESID 19 (Y): CA 59.210 59.210 60.807 -1.597 RESID 19 (Y): CB 38.297 38.297 38.700 -0.403 RESID 19 (Y): H 7.934 7.934 7.961 -0.027 RESID 20 (C): N 118.333 118.333 118.977 -0.644 RESID 20 (C): HA 4.903 4.903 4.593 0.310 RESID 20 (C): CA 53.902 53.902 57.341 -3.439 RESID 20 (C): CB 36.186 36.186 24.865 11.321 RESID 20 (C): H 7.457 7.457 7.943 -0.486 N HA C CA CB H RESID 3 (V): 3.848 -0.428 ----- 0.102 0.546 0.174 RESID 4 (E): 6.540 0.263 ----- -2.647 -1.210 -0.330 RESID 5 (Q): ----- -0.006 ----- -0.132 0.608 0.465 RESID 6 (C): ----- 0.561 ----- ----- ----- 0.527 RESID 7 (C): ----- 0.553 ----- -3.807 11.814 0.063 RESID 8 (T): 9.474 -0.141 ----- 0.623 -0.415 0.054 RESID 9 (S): ----- 0.144 ----- -0.525 -0.710 -0.065 RESID 10 (I): -2.142 0.135 ----- -0.594 1.805 -0.448 RESID 11 (C): ----- ----- ----- ----- ----- 1.341 RESID 12 (S): 1.471 -0.034 ----- -0.364 1.319 0.399 RESID 13 (L): 6.449 -0.207 ----- 1.115 0.434 0.215 RESID 14 (Y): 0.480 -0.478 ----- 0.142 0.435 0.462 RESID 15 (Q): 2.369 -0.158 ----- 0.496 0.680 -0.036 RESID 16 (L): 1.231 -0.096 ----- 0.471 0.435 -0.315 RESID 17 (E): -2.694 0.134 ----- -1.360 -1.412 -0.077 RESID 18 (N): ----- -0.001 ----- -0.905 0.163 -0.380 RESID 19 (Y): 0.479 0.099 ----- -1.597 -0.403 -0.027 RESID 20 (C): -0.644 0.310 ----- -3.439 11.321 -0.486 DATA CS_STAT_INFO N RMS: 4.092 ppm Count: 13 Average Difference: -2.266 +/- 3.546 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 18 Average Difference: -0.043 +/- 0.281 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: 1.610 ppm Count: 16 Average Difference: 0.776 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 4.180 ppm Count: 17 Average Difference: -1.243 +/- 4.114 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 19 Average Difference: -0.093 +/- 0.437 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.229 2.243 RESID 2 (I): HA 3.977 3.977 3.819 0.158 RESID 2 (I): CB 34.077 34.077 38.435 -4.358 RESID 2 (I): H 8.536 8.536 8.451 0.085 RESID 3 (V): N 125.510 125.510 119.663 5.847 RESID 3 (V): HA 3.685 3.685 3.975 -0.290 RESID 3 (V): CA 65.327 65.327 65.611 -0.284 RESID 3 (V): CB 32.064 32.064 31.704 0.360 RESID 3 (V): H 8.149 8.149 8.164 -0.015 RESID 4 (E): N 125.884 125.884 119.638 6.246 RESID 4 (E): HA 4.275 4.275 4.013 0.262 RESID 4 (E): CA 57.314 57.314 60.065 -2.751 RESID 4 (E): CB 27.989 27.989 28.998 -1.009 RESID 4 (E): H 8.161 8.161 7.962 0.199 RESID 5 (Q): HA 4.100 4.100 4.089 0.011 RESID 5 (Q): CA 58.845 58.845 59.196 -0.351 RESID 5 (Q): CB 29.325 29.325 28.388 0.937 RESID 5 (Q): H 8.299 8.299 8.085 0.214 RESID 6 (C): HA 4.946 4.946 4.538 0.408 RESID 6 (C): H 8.337 8.337 8.011 0.326 RESID 7 (C): HA 4.869 4.869 4.315 0.554 RESID 7 (C): CA 57.236 57.236 61.907 -4.671 RESID 7 (C): CB 38.994 38.994 27.123 11.871 RESID 7 (C): H 8.297 8.297 8.397 -0.100 RESID 8 (T): N 122.151 122.151 114.227 7.924 RESID 8 (T): HA 4.087 4.087 4.412 -0.325 RESID 8 (T): CA 64.845 64.845 63.561 1.284 RESID 8 (T): CB 68.652 68.652 69.061 -0.409 RESID 8 (T): H 8.270 8.270 8.434 -0.164 RESID 9 (S): HA 4.801 4.801 4.668 0.133 RESID 9 (S): CA 56.219 56.219 57.158 -0.939 RESID 9 (S): CB 64.263 64.263 65.193 -0.930 RESID 9 (S): H 7.471 7.471 7.857 -0.386 RESID 10 (I): N 119.738 119.738 121.299 -1.561 RESID 10 (I): HA 4.378 4.378 4.263 0.115 RESID 10 (I): CA 60.082 60.082 60.058 0.024 RESID 10 (I): CB 39.241 39.241 36.148 3.093 RESID 10 (I): H 7.857 7.857 8.234 -0.377 RESID 11 (C): H 9.732 9.732 8.699 1.033 RESID 12 (S): N 119.584 119.584 120.953 -1.369 RESID 12 (S): HA 4.616 4.616 4.639 -0.023 RESID 12 (S): CA 56.713 56.713 57.184 -0.471 RESID 12 (S): CB 65.844 65.844 64.758 1.086 RESID 12 (S): H 8.788 8.788 8.536 0.252 RESID 13 (L): N 123.958 123.958 117.903 6.055 RESID 13 (L): HA 3.871 3.871 4.055 -0.184 RESID 13 (L): CA 58.502 58.502 57.450 1.052 RESID 13 (L): CB 41.333 41.333 40.902 0.431 RESID 13 (L): H 8.647 8.647 8.465 0.182 RESID 14 (Y): N 117.677 117.677 116.738 0.939 RESID 14 (Y): HA 4.176 4.176 4.660 -0.484 RESID 14 (Y): CA 60.217 60.217 60.270 -0.053 RESID 14 (Y): CB 37.838 37.838 37.499 0.339 RESID 14 (Y): H 7.509 7.509 7.157 0.352 RESID 15 (Q): N 120.146 120.146 117.906 2.240 RESID 15 (Q): HA 4.005 4.005 4.145 -0.140 RESID 15 (Q): CA 58.674 58.674 58.653 0.021 RESID 15 (Q): CB 29.196 29.196 28.913 0.283 RESID 15 (Q): H 7.576 7.576 7.604 -0.028 RESID 16 (L): N 122.310 122.310 120.800 1.510 RESID 16 (L): HA 4.191 4.191 4.323 -0.132 RESID 16 (L): CA 58.313 58.313 57.852 0.461 RESID 16 (L): CB 42.194 42.194 41.761 0.433 RESID 16 (L): H 8.116 8.116 8.187 -0.071 RESID 17 (E): N 116.342 116.342 119.328 -2.986 RESID 17 (E): HA 4.210 4.210 4.028 0.182 RESID 17 (E): CA 57.744 57.744 59.340 -1.596 RESID 17 (E): CB 27.748 27.748 29.063 -1.315 RESID 17 (E): H 8.099 8.099 8.256 -0.157 RESID 18 (N): HA 4.501 4.501 4.569 -0.068 RESID 18 (N): CA 54.944 54.944 55.577 -0.633 RESID 18 (N): CB 38.593 38.593 38.533 0.060 RESID 18 (N): H 7.447 7.447 7.891 -0.444 RESID 19 (Y): N 118.955 118.955 116.638 2.317 RESID 19 (Y): HA 4.480 4.480 4.483 -0.003 RESID 19 (Y): CA 59.210 59.210 58.648 0.562 RESID 19 (Y): CB 38.297 38.297 38.171 0.126 RESID 19 (Y): H 7.934 7.934 7.856 0.078 RESID 20 (C): N 118.333 118.333 119.783 -1.450 RESID 20 (C): HA 4.903 4.903 4.452 0.451 RESID 20 (C): CA 53.902 53.902 59.229 -5.327 RESID 20 (C): CB 36.186 36.186 27.461 8.725 RESID 20 (C): H 7.457 7.457 7.725 -0.268 N HA C CA CB H RESID 3 (V): 5.847 -0.290 ----- -0.284 0.360 -0.015 RESID 4 (E): 6.246 0.262 ----- -2.751 -1.009 0.199 RESID 5 (Q): ----- 0.011 ----- -0.351 0.937 0.214 RESID 6 (C): ----- 0.408 ----- ----- ----- 0.326 RESID 7 (C): ----- 0.554 ----- -4.671 11.871 -0.100 RESID 8 (T): 7.924 -0.325 ----- 1.284 -0.409 -0.164 RESID 9 (S): ----- 0.133 ----- -0.939 -0.930 -0.386 RESID 10 (I): -1.561 0.115 ----- 0.024 3.093 -0.377 RESID 11 (C): ----- ----- ----- ----- ----- 1.033 RESID 12 (S): -1.369 -0.023 ----- -0.471 1.086 0.252 RESID 13 (L): 6.055 -0.184 ----- 1.052 0.431 0.182 RESID 14 (Y): 0.939 -0.484 ----- -0.053 0.339 0.352 RESID 15 (Q): 2.240 -0.140 ----- 0.021 0.283 -0.028 RESID 16 (L): 1.510 -0.132 ----- 0.461 0.433 -0.071 RESID 17 (E): -2.986 0.182 ----- -1.596 -1.315 -0.157 RESID 18 (N): ----- -0.068 ----- -0.633 0.060 -0.444 RESID 19 (Y): 2.317 -0.003 ----- 0.562 0.126 0.078 RESID 20 (C): -1.450 0.451 ----- -5.327 8.725 -0.268 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 13 Average Difference: -2.150 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 18 Average Difference: -0.035 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.020 ppm Count: 16 Average Difference: 0.854 +/- 1.891 ppm DATA CS_STAT_INFO CB RMS: 3.851 ppm Count: 17 Average Difference: -1.160 +/- 3.785 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 19 Average Difference: -0.037 +/- 0.341 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 121.421 2.051 RESID 2 (I): HA 3.977 3.977 3.856 0.121 RESID 2 (I): CB 34.077 34.077 38.505 -4.428 RESID 2 (I): H 8.536 8.536 8.648 -0.112 RESID 3 (V): N 125.510 125.510 121.474 4.036 RESID 3 (V): HA 3.685 3.685 3.840 -0.155 RESID 3 (V): CA 65.327 65.327 66.452 -1.125 RESID 3 (V): CB 32.064 32.064 31.302 0.762 RESID 3 (V): H 8.149 8.149 8.051 0.098 RESID 4 (E): N 125.884 125.884 120.014 5.870 RESID 4 (E): HA 4.275 4.275 3.960 0.315 RESID 4 (E): CA 57.314 57.314 59.817 -2.503 RESID 4 (E): CB 27.989 27.989 29.294 -1.305 RESID 4 (E): H 8.161 8.161 8.480 -0.319 RESID 5 (Q): HA 4.100 4.100 4.107 -0.007 RESID 5 (Q): CA 58.845 58.845 59.236 -0.391 RESID 5 (Q): CB 29.325 29.325 28.419 0.906 RESID 5 (Q): H 8.299 8.299 8.501 -0.202 RESID 6 (C): HA 4.946 4.946 4.586 0.360 RESID 6 (C): H 8.337 8.337 7.678 0.659 RESID 7 (C): HA 4.869 4.869 4.251 0.618 RESID 7 (C): CA 57.236 57.236 61.538 -4.302 RESID 7 (C): CB 38.994 38.994 26.837 12.157 RESID 7 (C): H 8.297 8.297 8.200 0.097 RESID 8 (T): N 122.151 122.151 112.651 9.500 RESID 8 (T): HA 4.087 4.087 4.284 -0.197 RESID 8 (T): CA 64.845 64.845 63.783 1.062 RESID 8 (T): CB 68.652 68.652 69.183 -0.531 RESID 8 (T): H 8.270 8.270 8.234 0.036 RESID 9 (S): HA 4.801 4.801 4.722 0.079 RESID 9 (S): CA 56.219 56.219 57.292 -1.073 RESID 9 (S): CB 64.263 64.263 65.708 -1.445 RESID 9 (S): H 7.471 7.471 7.868 -0.397 RESID 10 (I): N 119.738 119.738 122.693 -2.955 RESID 10 (I): HA 4.378 4.378 4.005 0.373 RESID 10 (I): CA 60.082 60.082 61.782 -1.700 RESID 10 (I): CB 39.241 39.241 37.900 1.341 RESID 10 (I): H 7.857 7.857 8.344 -0.487 RESID 11 (C): H 9.732 9.732 8.678 1.054 RESID 12 (S): N 119.584 119.584 120.150 -0.566 RESID 12 (S): HA 4.616 4.616 4.624 -0.008 RESID 12 (S): CA 56.713 56.713 57.358 -0.645 RESID 12 (S): CB 65.844 65.844 64.547 1.296 RESID 12 (S): H 8.788 8.788 8.559 0.229 RESID 13 (L): N 123.958 123.958 117.962 5.996 RESID 13 (L): HA 3.871 3.871 4.036 -0.165 RESID 13 (L): CA 58.502 58.502 57.453 1.049 RESID 13 (L): CB 41.333 41.333 40.923 0.410 RESID 13 (L): H 8.647 8.647 8.483 0.164 RESID 14 (Y): N 117.677 117.677 116.785 0.892 RESID 14 (Y): HA 4.176 4.176 4.684 -0.508 RESID 14 (Y): CA 60.217 60.217 60.247 -0.030 RESID 14 (Y): CB 37.838 37.838 37.548 0.290 RESID 14 (Y): H 7.509 7.509 7.117 0.392 RESID 15 (Q): N 120.146 120.146 117.656 2.490 RESID 15 (Q): HA 4.005 4.005 4.215 -0.210 RESID 15 (Q): CA 58.674 58.674 57.973 0.701 RESID 15 (Q): CB 29.196 29.196 28.591 0.605 RESID 15 (Q): H 7.576 7.576 7.618 -0.042 RESID 16 (L): N 122.310 122.310 120.865 1.445 RESID 16 (L): HA 4.191 4.191 4.147 0.044 RESID 16 (L): CA 58.313 58.313 57.864 0.449 RESID 16 (L): CB 42.194 42.194 41.537 0.657 RESID 16 (L): H 8.116 8.116 8.582 -0.466 RESID 17 (E): N 116.342 116.342 119.455 -3.113 RESID 17 (E): HA 4.210 4.210 4.040 0.170 RESID 17 (E): CA 57.744 57.744 59.377 -1.633 RESID 17 (E): CB 27.748 27.748 29.085 -1.337 RESID 17 (E): H 8.099 8.099 8.137 -0.038 RESID 18 (N): HA 4.501 4.501 4.557 -0.056 RESID 18 (N): CA 54.944 54.944 55.697 -0.753 RESID 18 (N): CB 38.593 38.593 38.475 0.118 RESID 18 (N): H 7.447 7.447 7.943 -0.496 RESID 19 (Y): N 118.955 118.955 115.988 2.967 RESID 19 (Y): HA 4.480 4.480 4.523 -0.043 RESID 19 (Y): CA 59.210 59.210 58.453 0.757 RESID 19 (Y): CB 38.297 38.297 38.417 -0.120 RESID 19 (Y): H 7.934 7.934 7.958 -0.024 RESID 20 (C): N 118.333 118.333 120.619 -2.286 RESID 20 (C): HA 4.903 4.903 4.766 0.137 RESID 20 (C): CA 53.902 53.902 57.758 -3.856 RESID 20 (C): CB 36.186 36.186 27.973 8.213 RESID 20 (C): H 7.457 7.457 7.693 -0.236 N HA C CA CB H RESID 3 (V): 4.036 -0.155 ----- -1.125 0.762 0.098 RESID 4 (E): 5.870 0.315 ----- -2.503 -1.305 -0.319 RESID 5 (Q): ----- -0.007 ----- -0.391 0.906 -0.202 RESID 6 (C): ----- 0.360 ----- ----- ----- 0.659 RESID 7 (C): ----- 0.618 ----- -4.302 12.157 0.097 RESID 8 (T): 9.500 -0.197 ----- 1.062 -0.531 0.036 RESID 9 (S): ----- 0.079 ----- -1.073 -1.445 -0.397 RESID 10 (I): -2.955 0.373 ----- -1.700 1.341 -0.487 RESID 11 (C): ----- ----- ----- ----- ----- 1.054 RESID 12 (S): -0.566 -0.008 ----- -0.645 1.296 0.229 RESID 13 (L): 5.996 -0.165 ----- 1.049 0.410 0.164 RESID 14 (Y): 0.892 -0.508 ----- -0.030 0.290 0.392 RESID 15 (Q): 2.490 -0.210 ----- 0.701 0.605 -0.042 RESID 16 (L): 1.445 0.044 ----- 0.449 0.657 -0.466 RESID 17 (E): -3.113 0.170 ----- -1.633 -1.337 -0.038 RESID 18 (N): ----- -0.056 ----- -0.753 0.118 -0.496 RESID 19 (Y): 2.967 -0.043 ----- 0.757 -0.120 -0.024 RESID 20 (C): -2.286 0.137 ----- -3.856 8.213 -0.236 DATA CS_STAT_INFO N RMS: 4.142 ppm Count: 13 Average Difference: -2.025 +/- 3.760 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 18 Average Difference: -0.048 +/- 0.263 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: 1.807 ppm Count: 16 Average Difference: 0.875 +/- 1.633 ppm DATA CS_STAT_INFO CB RMS: 3.809 ppm Count: 17 Average Difference: -1.035 +/- 3.779 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 19 Average Difference: 0.005 +/- 0.399 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.877 2.595 RESID 2 (I): HA 3.977 3.977 3.884 0.093 RESID 2 (I): CB 34.077 34.077 38.413 -4.336 RESID 2 (I): H 8.536 8.536 8.452 0.084 RESID 3 (V): N 125.510 125.510 119.420 6.090 RESID 3 (V): HA 3.685 3.685 4.012 -0.327 RESID 3 (V): CA 65.327 65.327 66.003 -0.676 RESID 3 (V): CB 32.064 32.064 31.121 0.943 RESID 3 (V): H 8.149 8.149 8.083 0.066 RESID 4 (E): N 125.884 125.884 119.090 6.794 RESID 4 (E): HA 4.275 4.275 4.034 0.241 RESID 4 (E): CA 57.314 57.314 59.892 -2.578 RESID 4 (E): CB 27.989 27.989 28.912 -0.923 RESID 4 (E): H 8.161 8.161 7.903 0.258 RESID 5 (Q): HA 4.100 4.100 4.044 0.056 RESID 5 (Q): CA 58.845 58.845 59.064 -0.219 RESID 5 (Q): CB 29.325 29.325 28.891 0.434 RESID 5 (Q): H 8.299 8.299 7.892 0.407 RESID 6 (C): HA 4.946 4.946 4.545 0.401 RESID 6 (C): H 8.337 8.337 8.025 0.312 RESID 7 (C): HA 4.869 4.869 4.354 0.515 RESID 7 (C): CA 57.236 57.236 60.428 -3.192 RESID 7 (C): CB 38.994 38.994 27.110 11.884 RESID 7 (C): H 8.297 8.297 8.034 0.263 RESID 8 (T): N 122.151 122.151 114.109 8.042 RESID 8 (T): HA 4.087 4.087 4.352 -0.265 RESID 8 (T): CA 64.845 64.845 63.550 1.295 RESID 8 (T): CB 68.652 68.652 69.302 -0.650 RESID 8 (T): H 8.270 8.270 8.483 -0.213 RESID 9 (S): HA 4.801 4.801 4.711 0.090 RESID 9 (S): CA 56.219 56.219 56.934 -0.715 RESID 9 (S): CB 64.263 64.263 65.547 -1.284 RESID 9 (S): H 7.471 7.471 7.598 -0.127 RESID 10 (I): N 119.738 119.738 122.210 -2.472 RESID 10 (I): HA 4.378 4.378 4.085 0.293 RESID 10 (I): CA 60.082 60.082 61.248 -1.166 RESID 10 (I): CB 39.241 39.241 37.875 1.366 RESID 10 (I): H 7.857 7.857 8.429 -0.572 RESID 11 (C): H 9.732 9.732 8.244 1.488 RESID 12 (S): N 119.584 119.584 119.057 0.527 RESID 12 (S): HA 4.616 4.616 4.556 0.060 RESID 12 (S): CA 56.713 56.713 57.314 -0.601 RESID 12 (S): CB 65.844 65.844 64.798 1.046 RESID 12 (S): H 8.788 8.788 8.361 0.427 RESID 13 (L): N 123.958 123.958 117.726 6.232 RESID 13 (L): HA 3.871 3.871 4.016 -0.145 RESID 13 (L): CA 58.502 58.502 57.440 1.062 RESID 13 (L): CB 41.333 41.333 40.905 0.428 RESID 13 (L): H 8.647 8.647 8.485 0.162 RESID 14 (Y): N 117.677 117.677 116.683 0.994 RESID 14 (Y): HA 4.176 4.176 4.164 0.012 RESID 14 (Y): CA 60.217 60.217 61.371 -1.154 RESID 14 (Y): CB 37.838 37.838 37.539 0.299 RESID 14 (Y): H 7.509 7.509 7.295 0.214 RESID 15 (Q): N 120.146 120.146 118.190 1.956 RESID 15 (Q): HA 4.005 4.005 4.176 -0.171 RESID 15 (Q): CA 58.674 58.674 58.567 0.107 RESID 15 (Q): CB 29.196 29.196 28.780 0.416 RESID 15 (Q): H 7.576 7.576 7.789 -0.213 RESID 16 (L): N 122.310 122.310 120.595 1.715 RESID 16 (L): HA 4.191 4.191 4.331 -0.140 RESID 16 (L): CA 58.313 58.313 57.759 0.554 RESID 16 (L): CB 42.194 42.194 41.576 0.618 RESID 16 (L): H 8.116 8.116 8.121 -0.005 RESID 17 (E): N 116.342 116.342 119.143 -2.801 RESID 17 (E): HA 4.210 4.210 4.052 0.158 RESID 17 (E): CA 57.744 57.744 59.388 -1.643 RESID 17 (E): CB 27.748 27.748 28.791 -1.044 RESID 17 (E): H 8.099 8.099 8.127 -0.028 RESID 18 (N): HA 4.501 4.501 4.499 0.002 RESID 18 (N): CA 54.944 54.944 55.368 -0.424 RESID 18 (N): CB 38.593 38.593 38.305 0.288 RESID 18 (N): H 7.447 7.447 7.825 -0.378 RESID 19 (Y): N 118.955 118.955 117.098 1.857 RESID 19 (Y): HA 4.480 4.480 4.410 0.070 RESID 19 (Y): CA 59.210 59.210 59.489 -0.279 RESID 19 (Y): CB 38.297 38.297 38.418 -0.121 RESID 19 (Y): H 7.934 7.934 7.759 0.175 RESID 20 (C): N 118.333 118.333 119.499 -1.166 RESID 20 (C): HA 4.903 4.903 4.544 0.359 RESID 20 (C): CA 53.902 53.902 58.736 -4.834 RESID 20 (C): CB 36.186 36.186 27.465 8.721 RESID 20 (C): H 7.457 7.457 7.713 -0.256 N HA C CA CB H RESID 3 (V): 6.090 -0.327 ----- -0.676 0.943 0.066 RESID 4 (E): 6.794 0.241 ----- -2.578 -0.923 0.258 RESID 5 (Q): ----- 0.056 ----- -0.219 0.434 0.407 RESID 6 (C): ----- 0.401 ----- ----- ----- 0.312 RESID 7 (C): ----- 0.515 ----- -3.192 11.884 0.263 RESID 8 (T): 8.042 -0.265 ----- 1.295 -0.650 -0.213 RESID 9 (S): ----- 0.090 ----- -0.715 -1.284 -0.127 RESID 10 (I): -2.472 0.293 ----- -1.166 1.366 -0.572 RESID 11 (C): ----- ----- ----- ----- ----- 1.488 RESID 12 (S): 0.527 0.060 ----- -0.601 1.046 0.427 RESID 13 (L): 6.232 -0.145 ----- 1.062 0.428 0.162 RESID 14 (Y): 0.994 0.012 ----- -1.154 0.299 0.214 RESID 15 (Q): 1.956 -0.171 ----- 0.107 0.416 -0.213 RESID 16 (L): 1.715 -0.140 ----- 0.554 0.618 -0.005 RESID 17 (E): -2.801 0.158 ----- -1.643 -1.044 -0.028 RESID 18 (N): ----- 0.002 ----- -0.424 0.288 -0.378 RESID 19 (Y): 1.857 0.070 ----- -0.279 -0.121 0.175 RESID 20 (C): -1.166 0.359 ----- -4.834 8.721 -0.256 DATA CS_STAT_INFO N RMS: 4.116 ppm Count: 13 Average Difference: -2.336 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 18 Average Difference: -0.072 +/- 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: 1.774 ppm Count: 16 Average Difference: 0.904 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 3.797 ppm Count: 17 Average Difference: -1.064 +/- 3.757 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 19 Average Difference: -0.109 +/- 0.430 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 120.018 3.454 RESID 2 (I): HA 3.977 3.977 4.349 -0.372 RESID 2 (I): CB 34.077 34.077 39.039 -4.962 RESID 2 (I): H 8.536 8.536 8.083 0.453 RESID 3 (V): N 125.510 125.510 121.885 3.625 RESID 3 (V): HA 3.685 3.685 4.075 -0.390 RESID 3 (V): CA 65.327 65.327 65.857 -0.530 RESID 3 (V): CB 32.064 32.064 31.891 0.173 RESID 3 (V): H 8.149 8.149 7.981 0.168 RESID 4 (E): N 125.884 125.884 120.043 5.841 RESID 4 (E): HA 4.275 4.275 4.068 0.207 RESID 4 (E): CA 57.314 57.314 59.757 -2.443 RESID 4 (E): CB 27.989 27.989 29.450 -1.461 RESID 4 (E): H 8.161 8.161 8.581 -0.420 RESID 5 (Q): HA 4.100 4.100 4.138 -0.038 RESID 5 (Q): CA 58.845 58.845 58.748 0.097 RESID 5 (Q): CB 29.325 29.325 28.276 1.049 RESID 5 (Q): H 8.299 8.299 8.639 -0.340 RESID 6 (C): HA 4.946 4.946 4.469 0.477 RESID 6 (C): H 8.337 8.337 7.809 0.528 RESID 7 (C): HA 4.869 4.869 4.340 0.529 RESID 7 (C): CA 57.236 57.236 61.165 -3.929 RESID 7 (C): CB 38.994 38.994 26.986 12.008 RESID 7 (C): H 8.297 8.297 8.025 0.272 RESID 8 (T): N 122.151 122.151 114.828 7.323 RESID 8 (T): HA 4.087 4.087 4.327 -0.240 RESID 8 (T): CA 64.845 64.845 64.021 0.824 RESID 8 (T): CB 68.652 68.652 69.616 -0.964 RESID 8 (T): H 8.270 8.270 8.333 -0.063 RESID 9 (S): HA 4.801 4.801 4.754 0.047 RESID 9 (S): CA 56.219 56.219 56.328 -0.109 RESID 9 (S): CB 64.263 64.263 65.046 -0.783 RESID 9 (S): H 7.471 7.471 7.604 -0.133 RESID 10 (I): N 119.738 119.738 119.816 -0.078 RESID 10 (I): HA 4.378 4.378 4.181 0.197 RESID 10 (I): CA 60.082 60.082 61.330 -1.248 RESID 10 (I): CB 39.241 39.241 37.533 1.708 RESID 10 (I): H 7.857 7.857 8.305 -0.448 RESID 11 (C): H 9.732 9.732 8.514 1.218 RESID 12 (S): N 119.584 119.584 115.486 4.098 RESID 12 (S): HA 4.616 4.616 4.615 0.001 RESID 12 (S): CA 56.713 56.713 57.051 -0.338 RESID 12 (S): CB 65.844 65.844 65.754 0.090 RESID 12 (S): H 8.788 8.788 8.137 0.651 RESID 13 (L): N 123.958 123.958 118.617 5.341 RESID 13 (L): HA 3.871 3.871 4.038 -0.167 RESID 13 (L): CA 58.502 58.502 57.643 0.859 RESID 13 (L): CB 41.333 41.333 41.144 0.189 RESID 13 (L): H 8.647 8.647 8.591 0.056 RESID 14 (Y): N 117.677 117.677 117.129 0.548 RESID 14 (Y): HA 4.176 4.176 4.663 -0.487 RESID 14 (Y): CA 60.217 60.217 60.307 -0.090 RESID 14 (Y): CB 37.838 37.838 37.427 0.411 RESID 14 (Y): H 7.509 7.509 7.153 0.356 RESID 15 (Q): N 120.146 120.146 117.722 2.424 RESID 15 (Q): HA 4.005 4.005 4.186 -0.181 RESID 15 (Q): CA 58.674 58.674 58.097 0.577 RESID 15 (Q): CB 29.196 29.196 28.555 0.641 RESID 15 (Q): H 7.576 7.576 7.618 -0.042 RESID 16 (L): N 122.310 122.310 120.777 1.533 RESID 16 (L): HA 4.191 4.191 4.284 -0.093 RESID 16 (L): CA 58.313 58.313 57.765 0.548 RESID 16 (L): CB 42.194 42.194 41.580 0.614 RESID 16 (L): H 8.116 8.116 8.406 -0.290 RESID 17 (E): N 116.342 116.342 119.647 -3.305 RESID 17 (E): HA 4.210 4.210 4.044 0.166 RESID 17 (E): CA 57.744 57.744 59.297 -1.553 RESID 17 (E): CB 27.748 27.748 29.175 -1.427 RESID 17 (E): H 8.099 8.099 8.279 -0.180 RESID 18 (N): HA 4.501 4.501 4.517 -0.016 RESID 18 (N): CA 54.944 54.944 55.834 -0.890 RESID 18 (N): CB 38.593 38.593 38.289 0.304 RESID 18 (N): H 7.447 7.447 7.907 -0.460 RESID 19 (Y): N 118.955 118.955 119.590 -0.635 RESID 19 (Y): HA 4.480 4.480 4.388 0.092 RESID 19 (Y): CA 59.210 59.210 60.667 -1.457 RESID 19 (Y): CB 38.297 38.297 38.516 -0.219 RESID 19 (Y): H 7.934 7.934 8.188 -0.254 RESID 20 (C): N 118.333 118.333 114.750 3.583 RESID 20 (C): HA 4.903 4.903 4.880 0.023 RESID 20 (C): CA 53.902 53.902 56.407 -2.506 RESID 20 (C): CB 36.186 36.186 27.354 8.832 RESID 20 (C): H 7.457 7.457 7.934 -0.477 N HA C CA CB H RESID 3 (V): 3.625 -0.390 ----- -0.530 0.173 0.168 RESID 4 (E): 5.841 0.207 ----- -2.443 -1.461 -0.420 RESID 5 (Q): ----- -0.038 ----- 0.097 1.049 -0.340 RESID 6 (C): ----- 0.477 ----- ----- ----- 0.528 RESID 7 (C): ----- 0.529 ----- -3.929 12.008 0.272 RESID 8 (T): 7.323 -0.240 ----- 0.824 -0.964 -0.063 RESID 9 (S): ----- 0.047 ----- -0.109 -0.783 -0.133 RESID 10 (I): -0.078 0.197 ----- -1.248 1.708 -0.448 RESID 11 (C): ----- ----- ----- ----- ----- 1.218 RESID 12 (S): 4.098 0.001 ----- -0.338 0.090 0.651 RESID 13 (L): 5.341 -0.167 ----- 0.859 0.189 0.056 RESID 14 (Y): 0.548 -0.487 ----- -0.090 0.411 0.356 RESID 15 (Q): 2.424 -0.181 ----- 0.577 0.641 -0.042 RESID 16 (L): 1.533 -0.093 ----- 0.548 0.614 -0.290 RESID 17 (E): -3.305 0.166 ----- -1.553 -1.427 -0.180 RESID 18 (N): ----- -0.016 ----- -0.890 0.304 -0.460 RESID 19 (Y): -0.635 0.092 ----- -1.457 -0.219 -0.254 RESID 20 (C): 3.583 0.023 ----- -2.506 8.832 -0.477 DATA CS_STAT_INFO N RMS: 3.831 ppm Count: 13 Average Difference: -2.596 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 18 Average Difference: 0.014 +/- 0.274 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: 1.522 ppm Count: 16 Average Difference: 0.762 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 3.894 ppm Count: 17 Average Difference: -0.953 +/- 3.891 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 19 Average Difference: -0.031 +/- 0.456 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.472 123.472 124.027 -0.555 RESID 2 (I): HA 3.977 3.977 3.895 0.082 RESID 2 (I): CB 34.077 34.077 38.428 -4.351 RESID 2 (I): H 8.536 8.536 8.626 -0.090 RESID 3 (V): N 125.510 125.510 118.975 6.535 RESID 3 (V): HA 3.685 3.685 3.862 -0.177 RESID 3 (V): CA 65.327 65.327 65.316 0.011 RESID 3 (V): CB 32.064 32.064 31.740 0.324 RESID 3 (V): H 8.149 8.149 8.086 0.063 RESID 4 (E): N 125.884 125.884 120.138 5.746 RESID 4 (E): HA 4.275 4.275 3.987 0.288 RESID 4 (E): CA 57.314 57.314 59.869 -2.555 RESID 4 (E): CB 27.989 27.989 29.327 -1.338 RESID 4 (E): H 8.161 8.161 7.777 0.384 RESID 5 (Q): HA 4.100 4.100 4.139 -0.039 RESID 5 (Q): CA 58.845 58.845 59.097 -0.252 RESID 5 (Q): CB 29.325 29.325 28.689 0.636 RESID 5 (Q): H 8.299 8.299 8.326 -0.027 RESID 6 (C): HA 4.946 4.946 4.508 0.438 RESID 6 (C): H 8.337 8.337 7.766 0.571 RESID 7 (C): HA 4.869 4.869 4.315 0.554 RESID 7 (C): CA 57.236 57.236 61.138 -3.902 RESID 7 (C): CB 38.994 38.994 27.171 11.823 RESID 7 (C): H 8.297 8.297 8.346 -0.049 RESID 8 (T): N 122.151 122.151 113.289 8.862 RESID 8 (T): HA 4.087 4.087 4.279 -0.192 RESID 8 (T): CA 64.845 64.845 63.769 1.077 RESID 8 (T): CB 68.652 68.652 68.911 -0.259 RESID 8 (T): H 8.270 8.270 8.456 -0.186 RESID 9 (S): HA 4.801 4.801 4.642 0.159 RESID 9 (S): CA 56.219 56.219 56.334 -0.115 RESID 9 (S): CB 64.263 64.263 65.623 -1.360 RESID 9 (S): H 7.471 7.471 7.368 0.103 RESID 10 (I): N 119.738 119.738 121.090 -1.352 RESID 10 (I): HA 4.378 4.378 4.262 0.116 RESID 10 (I): CA 60.082 60.082 60.406 -0.324 RESID 10 (I): CB 39.241 39.241 37.539 1.702 RESID 10 (I): H 7.857 7.857 8.241 -0.384 RESID 11 (C): H 9.732 9.732 8.460 1.272 RESID 12 (S): N 119.584 119.584 118.284 1.300 RESID 12 (S): HA 4.616 4.616 4.594 0.022 RESID 12 (S): CA 56.713 56.713 57.222 -0.509 RESID 12 (S): CB 65.844 65.844 64.441 1.403 RESID 12 (S): H 8.788 8.788 8.411 0.377 RESID 13 (L): N 123.958 123.958 117.536 6.422 RESID 13 (L): HA 3.871 3.871 4.066 -0.195 RESID 13 (L): CA 58.502 58.502 57.319 1.183 RESID 13 (L): CB 41.333 41.333 40.917 0.416 RESID 13 (L): H 8.647 8.647 8.439 0.208 RESID 14 (Y): N 117.677 117.677 116.531 1.146 RESID 14 (Y): HA 4.176 4.176 4.682 -0.506 RESID 14 (Y): CA 60.217 60.217 60.151 0.066 RESID 14 (Y): CB 37.838 37.838 37.462 0.376 RESID 14 (Y): H 7.509 7.509 7.107 0.402 RESID 15 (Q): N 120.146 120.146 117.509 2.637 RESID 15 (Q): HA 4.005 4.005 4.179 -0.174 RESID 15 (Q): CA 58.674 58.674 57.869 0.805 RESID 15 (Q): CB 29.196 29.196 28.488 0.708 RESID 15 (Q): H 7.576 7.576 7.627 -0.051 RESID 16 (L): N 122.310 122.310 121.030 1.280 RESID 16 (L): HA 4.191 4.191 4.295 -0.104 RESID 16 (L): CA 58.313 58.313 57.897 0.416 RESID 16 (L): CB 42.194 42.194 41.640 0.554 RESID 16 (L): H 8.116 8.116 8.248 -0.132 RESID 17 (E): N 116.342 116.342 119.497 -3.155 RESID 17 (E): HA 4.210 4.210 4.069 0.141 RESID 17 (E): CA 57.744 57.744 59.178 -1.434 RESID 17 (E): CB 27.748 27.748 29.138 -1.390 RESID 17 (E): H 8.099 8.099 8.178 -0.079 RESID 18 (N): HA 4.501 4.501 4.512 -0.011 RESID 18 (N): CA 54.944 54.944 55.311 -0.367 RESID 18 (N): CB 38.593 38.593 38.465 0.128 RESID 18 (N): H 7.447 7.447 7.765 -0.318 RESID 19 (Y): N 118.955 118.955 116.779 2.176 RESID 19 (Y): HA 4.480 4.480 4.470 0.010 RESID 19 (Y): CA 59.210 59.210 58.791 0.419 RESID 19 (Y): CB 38.297 38.297 38.649 -0.352 RESID 19 (Y): H 7.934 7.934 7.821 0.113 RESID 20 (C): N 118.333 118.333 119.718 -1.385 RESID 20 (C): HA 4.903 4.903 4.474 0.429 RESID 20 (C): CA 53.902 53.902 59.016 -5.114 RESID 20 (C): CB 36.186 36.186 27.317 8.869 RESID 20 (C): H 7.457 7.457 7.651 -0.194 N HA C CA CB H RESID 3 (V): 6.535 -0.177 ----- 0.011 0.324 0.063 RESID 4 (E): 5.746 0.288 ----- -2.555 -1.338 0.384 RESID 5 (Q): ----- -0.039 ----- -0.252 0.636 -0.027 RESID 6 (C): ----- 0.438 ----- ----- ----- 0.571 RESID 7 (C): ----- 0.554 ----- -3.902 11.823 -0.049 RESID 8 (T): 8.862 -0.192 ----- 1.077 -0.259 -0.186 RESID 9 (S): ----- 0.159 ----- -0.115 -1.360 0.103 RESID 10 (I): -1.352 0.116 ----- -0.324 1.702 -0.384 RESID 11 (C): ----- ----- ----- ----- ----- 1.272 RESID 12 (S): 1.300 0.022 ----- -0.509 1.403 0.377 RESID 13 (L): 6.422 -0.195 ----- 1.183 0.416 0.208 RESID 14 (Y): 1.146 -0.506 ----- 0.066 0.376 0.402 RESID 15 (Q): 2.637 -0.174 ----- 0.805 0.708 -0.051 RESID 16 (L): 1.280 -0.104 ----- 0.416 0.554 -0.132 RESID 17 (E): -3.155 0.141 ----- -1.434 -1.390 -0.079 RESID 18 (N): ----- -0.011 ----- -0.367 0.128 -0.318 RESID 19 (Y): 2.176 0.010 ----- 0.419 -0.352 0.113 RESID 20 (C): -1.385 0.429 ----- -5.114 8.869 -0.194 DATA CS_STAT_INFO N RMS: 4.168 ppm Count: 13 Average Difference: -2.281 +/- 3.631 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 18 Average Difference: -0.047 +/- 0.265 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: 1.839 ppm Count: 16 Average Difference: 0.662 +/- 1.772 ppm DATA CS_STAT_INFO CB RMS: 3.832 ppm Count: 17 Average Difference: -1.052 +/- 3.798 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 19 Average Difference: -0.104 +/- 0.381 ppm