For BMRB entry 18965: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.534 0.067 RESID 2 (P): CA 59.993 59.993 62.746 -2.753 RESID 2 (P): CB 30.244 30.244 33.405 -3.161 RESID 3 (G): CA 39.400 39.400 44.764 -5.364 RESID 3 (G): H 7.940 7.940 8.083 -0.143 RESID 4 (E): HA 3.711 3.711 3.867 -0.156 RESID 4 (E): CA 54.640 54.640 57.651 -3.011 RESID 4 (E): CB 24.145 24.145 29.608 -5.463 RESID 4 (E): H 8.371 8.371 8.351 0.020 RESID 5 (G): CA 42.803 42.803 44.986 -2.183 RESID 5 (G): H 9.308 9.308 8.472 0.836 RESID 6 (E): HA 4.579 4.579 4.550 0.029 RESID 6 (E): CA 51.761 51.761 54.219 -2.458 RESID 6 (E): CB 28.055 28.055 32.464 -4.409 RESID 6 (E): H 7.895 7.895 7.613 0.282 RESID 7 (Q): HA 4.834 4.834 5.036 -0.202 RESID 7 (Q): CA 54.005 54.005 55.186 -1.181 RESID 7 (Q): CB 27.599 27.599 30.115 -2.516 RESID 7 (Q): H 8.508 8.508 8.522 -0.014 RESID 8 (C): HA 5.190 5.190 4.947 0.243 RESID 8 (C): CA 50.825 50.825 57.071 -6.246 RESID 8 (C): CB 48.493 48.493 31.289 17.204 RESID 8 (C): H 8.554 8.554 8.915 -0.361 RESID 9 (D): HA 5.262 5.262 5.157 0.105 RESID 9 (D): CA 49.421 49.421 52.968 -3.547 RESID 9 (D): CB 37.917 37.917 45.321 -7.404 RESID 9 (D): H 7.836 7.836 8.874 -1.038 RESID 10 (V): HA 3.610 3.610 4.314 -0.704 RESID 10 (V): CA 63.189 63.189 61.926 1.263 RESID 10 (V): CB 29.284 29.284 31.365 -2.081 RESID 10 (V): H 8.708 8.708 7.794 0.914 RESID 11 (E): HA 4.236 4.236 4.046 0.190 RESID 11 (E): CA 54.259 54.259 57.427 -3.168 RESID 11 (E): CB 26.461 26.461 30.640 -4.179 RESID 11 (E): H 7.335 7.335 7.911 -0.576 RESID 12 (F): HA 4.802 4.802 4.632 0.170 RESID 12 (F): CA 55.782 55.782 58.384 -2.602 RESID 12 (F): CB 39.222 39.222 40.466 -1.244 RESID 12 (F): H 6.967 6.967 7.839 -0.872 RESID 13 (N): HA 5.260 5.260 5.278 -0.018 RESID 13 (N): CA 48.898 48.898 49.796 -0.898 RESID 13 (N): CB 36.212 36.212 39.054 -2.842 RESID 13 (N): H 8.563 8.563 8.215 0.348 RESID 14 (P): HA 4.148 4.148 4.775 -0.627 RESID 14 (P): CA 60.041 60.041 62.214 -2.173 RESID 14 (P): CB 29.383 29.383 33.072 -3.689 RESID 15 (C): HA 4.416 4.416 4.437 -0.021 RESID 15 (C): CA 53.244 53.244 60.065 -6.821 RESID 15 (C): CB 40.066 40.066 25.371 14.695 RESID 15 (C): H 7.274 7.274 8.390 -1.116 RESID 16 (C): HA 4.819 4.819 4.425 0.394 RESID 16 (C): CA 49.651 49.651 61.065 -11.414 RESID 16 (C): CB 35.224 35.224 25.266 9.958 RESID 16 (C): H 8.778 8.778 8.839 -0.061 RESID 17 (P): HA 4.929 4.929 4.669 0.260 RESID 17 (P): CA 58.859 58.859 61.477 -2.618 RESID 17 (P): CB 28.059 28.059 30.795 -2.736 RESID 18 (P): HA 4.798 4.798 4.425 0.373 RESID 18 (P): CA 61.040 61.040 63.068 -2.028 RESID 18 (P): CB 28.721 28.721 29.859 -1.138 RESID 19 (L): HA 4.368 4.368 4.868 -0.500 RESID 19 (L): CA 53.855 53.855 53.078 0.777 RESID 19 (L): CB 39.047 39.047 45.508 -6.462 RESID 19 (L): H 8.766 8.766 8.087 0.679 RESID 20 (T): HA 4.514 4.514 4.574 -0.060 RESID 20 (T): CA 58.312 58.312 61.282 -2.970 RESID 20 (T): CB 68.281 68.281 71.011 -2.730 RESID 20 (T): H 8.856 8.856 8.609 0.247 RESID 21 (C): HA 4.712 4.712 5.095 -0.383 RESID 21 (C): CA 52.340 52.340 57.866 -5.526 RESID 21 (C): CB 37.187 37.187 26.470 10.717 RESID 21 (C): H 7.983 7.983 8.953 -0.970 RESID 22 (I): HA 4.664 4.664 4.708 -0.044 RESID 22 (I): CA 54.711 54.711 58.646 -3.935 RESID 22 (I): CB 38.230 38.230 40.786 -2.556 RESID 22 (I): H 8.818 8.818 9.269 -0.451 RESID 23 (P): HA 4.611 4.611 4.375 0.236 RESID 23 (P): CA 61.786 61.786 64.227 -2.441 RESID 23 (P): CB 31.453 31.453 32.318 -0.865 RESID 24 (G): CA 44.520 44.520 45.206 -0.686 RESID 24 (G): H 7.877 7.877 8.140 -0.263 RESID 25 (D): HA 5.107 5.107 4.850 0.257 RESID 25 (D): CA 48.128 48.128 52.739 -4.611 RESID 25 (D): CB 35.895 35.895 41.225 -5.330 RESID 25 (D): H 7.734 7.734 7.865 -0.131 RESID 26 (P): HA 4.297 4.297 4.399 -0.102 RESID 26 (P): CA 60.929 60.929 63.076 -2.147 RESID 26 (P): CB 31.695 31.695 32.298 -0.603 RESID 27 (Y): HA 5.447 5.447 5.155 0.292 RESID 27 (Y): CA 54.751 54.751 57.797 -3.046 RESID 27 (Y): CB 37.913 37.913 40.945 -3.032 RESID 27 (Y): H 7.474 7.474 7.837 -0.363 RESID 28 (G): CA 44.321 44.321 45.638 -1.317 RESID 28 (G): H 8.310 8.310 8.793 -0.483 RESID 29 (I): HA 4.770 4.770 4.881 -0.111 RESID 29 (I): CA 56.281 56.281 56.975 -0.694 RESID 29 (I): CB 38.587 38.587 40.905 -2.318 RESID 29 (I): H 8.697 8.697 8.635 0.062 RESID 30 (C): HA 5.218 5.218 5.183 0.035 RESID 30 (C): CA 52.816 52.816 59.214 -6.398 RESID 30 (C): CB 39.043 39.043 25.200 13.843 RESID 30 (C): H 8.168 8.168 8.228 -0.060 RESID 31 (Y): HA 4.971 4.971 4.764 0.207 RESID 31 (Y): CA 54.814 54.814 55.729 -0.915 RESID 31 (Y): CB 40.621 40.621 42.310 -1.689 RESID 31 (Y): H 9.356 9.356 9.270 0.086 RESID 32 (I): HA 4.413 4.413 4.298 0.115 RESID 32 (I): CA 58.090 58.090 59.626 -1.536 RESID 32 (I): CB 36.866 36.866 39.219 -2.353 RESID 32 (I): H 8.076 8.076 8.492 -0.416 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.364 ----- -0.143 RESID 4 (E): ----- -0.156 ----- -3.011 -5.463 0.020 RESID 5 (G): ----- ----- ----- -2.183 ----- 0.836 RESID 6 (E): ----- 0.029 ----- -2.458 -4.409 0.282 RESID 7 (Q): ----- -0.202 ----- -1.181 -2.516 -0.014 RESID 8 (C): ----- 0.243 ----- -6.246 17.204 -0.361 RESID 9 (D): ----- 0.105 ----- -3.547 -7.404 -1.038 RESID 10 (V): ----- -0.704 ----- 1.263 -2.081 0.914 RESID 11 (E): ----- 0.190 ----- -3.168 -4.179 -0.576 RESID 12 (F): ----- 0.170 ----- -2.602 -1.244 -0.872 RESID 13 (N): ----- -0.018 ----- -0.898 -2.842 0.348 RESID 14 (P): ----- -0.627 ----- -2.173 -3.689 ----- RESID 15 (C): ----- -0.021 ----- -6.821 14.695 -1.116 RESID 16 (C): ----- 0.394 ----- -11.414 9.958 -0.061 RESID 17 (P): ----- 0.260 ----- -2.618 -2.736 ----- RESID 18 (P): ----- 0.373 ----- -2.028 -1.138 ----- RESID 19 (L): ----- -0.500 ----- 0.777 -6.462 0.679 RESID 20 (T): ----- -0.060 ----- -2.970 -2.730 0.247 RESID 21 (C): ----- -0.383 ----- -5.526 10.717 -0.970 RESID 22 (I): ----- -0.044 ----- -3.935 -2.556 -0.451 RESID 23 (P): ----- 0.236 ----- -2.441 -0.865 ----- RESID 24 (G): ----- ----- ----- -0.686 ----- -0.263 RESID 25 (D): ----- 0.257 ----- -4.611 -5.330 -0.131 RESID 26 (P): ----- -0.102 ----- -2.147 -0.603 ----- RESID 27 (Y): ----- 0.292 ----- -3.046 -3.032 -0.363 RESID 28 (G): ----- ----- ----- -1.317 ----- -0.483 RESID 29 (I): ----- -0.111 ----- -0.694 -2.318 0.062 RESID 30 (C): ----- 0.035 ----- -6.398 13.843 -0.060 RESID 31 (Y): ----- 0.207 ----- -0.915 -1.689 0.086 RESID 32 (I): ----- 0.115 ----- -1.536 -2.353 -0.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 35 Average Difference: 0.031 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.870 ppm Count: 31 Average Difference: 2.989 +/- 2.499 ppm DATA CS_STAT_INFO CB RMS: 6.667 ppm Count: 27 Average Difference: 0.088 +/- 6.793 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 25 Average Difference: 0.154 +/- 0.541 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.529 0.071 RESID 2 (P): CA 59.993 59.993 62.746 -2.753 RESID 2 (P): CB 30.244 30.244 33.382 -3.138 RESID 3 (G): CA 39.400 39.400 44.885 -5.485 RESID 3 (G): H 7.940 7.940 8.048 -0.108 RESID 4 (E): HA 3.711 3.711 3.872 -0.161 RESID 4 (E): CA 54.640 54.640 57.727 -3.087 RESID 4 (E): CB 24.145 24.145 29.496 -5.351 RESID 4 (E): H 8.371 8.371 8.375 -0.004 RESID 5 (G): CA 42.803 42.803 44.914 -2.111 RESID 5 (G): H 9.308 9.308 8.525 0.783 RESID 6 (E): HA 4.579 4.579 4.560 0.019 RESID 6 (E): CA 51.761 51.761 54.265 -2.504 RESID 6 (E): CB 28.055 28.055 32.485 -4.430 RESID 6 (E): H 7.895 7.895 7.630 0.265 RESID 7 (Q): HA 4.834 4.834 4.992 -0.158 RESID 7 (Q): CA 54.005 54.005 55.149 -1.144 RESID 7 (Q): CB 27.599 27.599 30.123 -2.524 RESID 7 (Q): H 8.508 8.508 8.525 -0.017 RESID 8 (C): HA 5.190 5.190 4.951 0.239 RESID 8 (C): CA 50.825 50.825 57.068 -6.243 RESID 8 (C): CB 48.493 48.493 31.264 17.229 RESID 8 (C): H 8.554 8.554 8.929 -0.375 RESID 9 (D): HA 5.262 5.262 5.231 0.031 RESID 9 (D): CA 49.421 49.421 52.516 -3.095 RESID 9 (D): CB 37.917 37.917 45.128 -7.211 RESID 9 (D): H 7.836 7.836 8.887 -1.051 RESID 10 (V): HA 3.610 3.610 4.445 -0.835 RESID 10 (V): CA 63.189 63.189 62.236 0.953 RESID 10 (V): CB 29.284 29.284 31.712 -2.428 RESID 10 (V): H 8.708 8.708 7.858 0.850 RESID 11 (E): HA 4.236 4.236 4.334 -0.098 RESID 11 (E): CA 54.259 54.259 58.053 -3.794 RESID 11 (E): CB 26.461 26.461 30.997 -4.536 RESID 11 (E): H 7.335 7.335 8.068 -0.733 RESID 12 (F): HA 4.802 4.802 4.601 0.201 RESID 12 (F): CA 55.782 55.782 58.480 -2.698 RESID 12 (F): CB 39.222 39.222 41.158 -1.937 RESID 12 (F): H 6.967 6.967 7.897 -0.930 RESID 13 (N): HA 5.260 5.260 5.231 0.029 RESID 13 (N): CA 48.898 48.898 49.632 -0.734 RESID 13 (N): CB 36.212 36.212 39.106 -2.894 RESID 13 (N): H 8.563 8.563 8.246 0.317 RESID 14 (P): HA 4.148 4.148 4.838 -0.690 RESID 14 (P): CA 60.041 60.041 62.189 -2.148 RESID 14 (P): CB 29.383 29.383 33.149 -3.766 RESID 15 (C): HA 4.416 4.416 4.456 -0.040 RESID 15 (C): CA 53.244 53.244 60.468 -7.224 RESID 15 (C): CB 40.066 40.066 25.813 14.253 RESID 15 (C): H 7.274 7.274 8.418 -1.144 RESID 16 (C): HA 4.819 4.819 4.407 0.412 RESID 16 (C): CA 49.651 49.651 61.048 -11.397 RESID 16 (C): CB 35.224 35.224 25.428 9.796 RESID 16 (C): H 8.778 8.778 8.890 -0.112 RESID 17 (P): HA 4.929 4.929 4.655 0.274 RESID 17 (P): CA 58.859 58.859 61.595 -2.736 RESID 17 (P): CB 28.059 28.059 30.775 -2.716 RESID 18 (P): HA 4.798 4.798 4.438 0.360 RESID 18 (P): CA 61.040 61.040 62.889 -1.849 RESID 18 (P): CB 28.721 28.721 30.003 -1.282 RESID 19 (L): HA 4.368 4.368 4.771 -0.403 RESID 19 (L): CA 53.855 53.855 53.507 0.348 RESID 19 (L): CB 39.047 39.047 44.408 -5.361 RESID 19 (L): H 8.766 8.766 7.856 0.910 RESID 20 (T): HA 4.514 4.514 4.559 -0.045 RESID 20 (T): CA 58.312 58.312 61.719 -3.407 RESID 20 (T): CB 68.281 68.281 70.953 -2.672 RESID 20 (T): H 8.856 8.856 8.647 0.209 RESID 21 (C): HA 4.712 4.712 5.043 -0.331 RESID 21 (C): CA 52.340 52.340 57.973 -5.633 RESID 21 (C): CB 37.187 37.187 26.377 10.810 RESID 21 (C): H 7.983 7.983 8.970 -0.987 RESID 22 (I): HA 4.664 4.664 4.715 -0.051 RESID 22 (I): CA 54.711 54.711 58.611 -3.900 RESID 22 (I): CB 38.230 38.230 40.714 -2.484 RESID 22 (I): H 8.818 8.818 9.238 -0.420 RESID 23 (P): HA 4.611 4.611 4.381 0.230 RESID 23 (P): CA 61.786 61.786 64.241 -2.455 RESID 23 (P): CB 31.453 31.453 32.317 -0.864 RESID 24 (G): CA 44.520 44.520 45.169 -0.649 RESID 24 (G): H 7.877 7.877 8.087 -0.210 RESID 25 (D): HA 5.107 5.107 4.847 0.260 RESID 25 (D): CA 48.128 48.128 52.648 -4.520 RESID 25 (D): CB 35.895 35.895 41.476 -5.581 RESID 25 (D): H 7.734 7.734 7.906 -0.172 RESID 26 (P): HA 4.297 4.297 4.451 -0.154 RESID 26 (P): CA 60.929 60.929 63.457 -2.528 RESID 26 (P): CB 31.695 31.695 32.260 -0.565 RESID 27 (Y): HA 5.447 5.447 5.163 0.284 RESID 27 (Y): CA 54.751 54.751 57.724 -2.973 RESID 27 (Y): CB 37.913 37.913 41.023 -3.110 RESID 27 (Y): H 7.474 7.474 7.837 -0.363 RESID 28 (G): CA 44.321 44.321 45.672 -1.351 RESID 28 (G): H 8.310 8.310 8.765 -0.455 RESID 29 (I): HA 4.770 4.770 4.819 -0.049 RESID 29 (I): CA 56.281 56.281 56.972 -0.691 RESID 29 (I): CB 38.587 38.587 40.873 -2.285 RESID 29 (I): H 8.697 8.697 8.693 0.004 RESID 30 (C): HA 5.218 5.218 5.034 0.184 RESID 30 (C): CA 52.816 52.816 58.755 -5.939 RESID 30 (C): CB 39.043 39.043 25.329 13.714 RESID 30 (C): H 8.168 8.168 8.123 0.045 RESID 31 (Y): HA 4.971 4.971 4.772 0.199 RESID 31 (Y): CA 54.814 54.814 55.617 -0.803 RESID 31 (Y): CB 40.621 40.621 42.441 -1.819 RESID 31 (Y): H 9.356 9.356 9.351 0.005 RESID 32 (I): HA 4.413 4.413 4.298 0.115 RESID 32 (I): CA 58.090 58.090 59.553 -1.464 RESID 32 (I): CB 36.866 36.866 39.259 -2.393 RESID 32 (I): H 8.076 8.076 8.494 -0.418 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.485 ----- -0.108 RESID 4 (E): ----- -0.161 ----- -3.087 -5.351 -0.004 RESID 5 (G): ----- ----- ----- -2.111 ----- 0.783 RESID 6 (E): ----- 0.019 ----- -2.504 -4.430 0.265 RESID 7 (Q): ----- -0.158 ----- -1.144 -2.524 -0.017 RESID 8 (C): ----- 0.239 ----- -6.243 17.229 -0.375 RESID 9 (D): ----- 0.031 ----- -3.095 -7.211 -1.051 RESID 10 (V): ----- -0.835 ----- 0.953 -2.428 0.850 RESID 11 (E): ----- -0.098 ----- -3.794 -4.536 -0.733 RESID 12 (F): ----- 0.201 ----- -2.698 -1.937 -0.930 RESID 13 (N): ----- 0.029 ----- -0.734 -2.894 0.317 RESID 14 (P): ----- -0.690 ----- -2.148 -3.766 ----- RESID 15 (C): ----- -0.040 ----- -7.224 14.253 -1.144 RESID 16 (C): ----- 0.412 ----- -11.397 9.796 -0.112 RESID 17 (P): ----- 0.274 ----- -2.736 -2.716 ----- RESID 18 (P): ----- 0.360 ----- -1.849 -1.282 ----- RESID 19 (L): ----- -0.403 ----- 0.348 -5.361 0.910 RESID 20 (T): ----- -0.045 ----- -3.407 -2.672 0.209 RESID 21 (C): ----- -0.331 ----- -5.633 10.810 -0.987 RESID 22 (I): ----- -0.051 ----- -3.900 -2.484 -0.420 RESID 23 (P): ----- 0.230 ----- -2.455 -0.864 ----- RESID 24 (G): ----- ----- ----- -0.649 ----- -0.210 RESID 25 (D): ----- 0.260 ----- -4.520 -5.581 -0.172 RESID 26 (P): ----- -0.154 ----- -2.528 -0.565 ----- RESID 27 (Y): ----- 0.284 ----- -2.973 -3.110 -0.363 RESID 28 (G): ----- ----- ----- -1.351 ----- -0.455 RESID 29 (I): ----- -0.049 ----- -0.691 -2.285 0.004 RESID 30 (C): ----- 0.184 ----- -5.939 13.714 0.045 RESID 31 (Y): ----- 0.199 ----- -0.803 -1.819 0.005 RESID 32 (I): ----- 0.115 ----- -1.464 -2.393 -0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 35 Average Difference: 0.037 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.892 ppm Count: 31 Average Difference: 3.033 +/- 2.480 ppm DATA CS_STAT_INFO CB RMS: 6.603 ppm Count: 27 Average Difference: 0.131 +/- 6.728 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 25 Average Difference: 0.164 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.523 0.078 RESID 2 (P): CA 59.993 59.993 62.745 -2.752 RESID 2 (P): CB 30.244 30.244 33.374 -3.130 RESID 3 (G): CA 39.400 39.400 44.725 -5.325 RESID 3 (G): H 7.940 7.940 8.059 -0.119 RESID 4 (E): HA 3.711 3.711 3.846 -0.135 RESID 4 (E): CA 54.640 54.640 57.764 -3.124 RESID 4 (E): CB 24.145 24.145 29.548 -5.403 RESID 4 (E): H 8.371 8.371 8.355 0.016 RESID 5 (G): CA 42.803 42.803 44.925 -2.122 RESID 5 (G): H 9.308 9.308 8.477 0.831 RESID 6 (E): HA 4.579 4.579 4.545 0.034 RESID 6 (E): CA 51.761 51.761 54.233 -2.472 RESID 6 (E): CB 28.055 28.055 32.524 -4.469 RESID 6 (E): H 7.895 7.895 7.616 0.279 RESID 7 (Q): HA 4.834 4.834 4.754 0.080 RESID 7 (Q): CA 54.005 54.005 55.140 -1.135 RESID 7 (Q): CB 27.599 27.599 30.079 -2.480 RESID 7 (Q): H 8.508 8.508 8.490 0.018 RESID 8 (C): HA 5.190 5.190 4.966 0.224 RESID 8 (C): CA 50.825 50.825 56.807 -5.982 RESID 8 (C): CB 48.493 48.493 31.205 17.288 RESID 8 (C): H 8.554 8.554 8.912 -0.358 RESID 9 (D): HA 5.262 5.262 5.169 0.093 RESID 9 (D): CA 49.421 49.421 53.196 -3.775 RESID 9 (D): CB 37.917 37.917 43.938 -6.021 RESID 9 (D): H 7.836 7.836 9.000 -1.164 RESID 10 (V): HA 3.610 3.610 4.141 -0.531 RESID 10 (V): CA 63.189 63.189 63.200 -0.011 RESID 10 (V): CB 29.284 29.284 31.636 -2.352 RESID 10 (V): H 8.708 8.708 7.879 0.829 RESID 11 (E): HA 4.236 4.236 4.327 -0.091 RESID 11 (E): CA 54.259 54.259 57.496 -3.237 RESID 11 (E): CB 26.461 26.461 30.208 -3.747 RESID 11 (E): H 7.335 7.335 7.914 -0.579 RESID 12 (F): HA 4.802 4.802 4.817 -0.015 RESID 12 (F): CA 55.782 55.782 58.370 -2.588 RESID 12 (F): CB 39.222 39.222 40.732 -1.510 RESID 12 (F): H 6.967 6.967 8.040 -1.073 RESID 13 (N): HA 5.260 5.260 5.162 0.098 RESID 13 (N): CA 48.898 48.898 50.130 -1.232 RESID 13 (N): CB 36.212 36.212 39.037 -2.825 RESID 13 (N): H 8.563 8.563 8.295 0.268 RESID 14 (P): HA 4.148 4.148 4.754 -0.606 RESID 14 (P): CA 60.041 60.041 62.262 -2.221 RESID 14 (P): CB 29.383 29.383 33.034 -3.651 RESID 15 (C): HA 4.416 4.416 4.437 -0.021 RESID 15 (C): CA 53.244 53.244 59.923 -6.679 RESID 15 (C): CB 40.066 40.066 25.360 14.706 RESID 15 (C): H 7.274 7.274 8.388 -1.114 RESID 16 (C): HA 4.819 4.819 4.447 0.372 RESID 16 (C): CA 49.651 49.651 60.987 -11.336 RESID 16 (C): CB 35.224 35.224 25.276 9.948 RESID 16 (C): H 8.778 8.778 8.864 -0.086 RESID 17 (P): HA 4.929 4.929 4.671 0.258 RESID 17 (P): CA 58.859 58.859 61.452 -2.593 RESID 17 (P): CB 28.059 28.059 30.785 -2.726 RESID 18 (P): HA 4.798 4.798 4.418 0.380 RESID 18 (P): CA 61.040 61.040 63.093 -2.053 RESID 18 (P): CB 28.721 28.721 29.784 -1.063 RESID 19 (L): HA 4.368 4.368 4.555 -0.187 RESID 19 (L): CA 53.855 53.855 53.219 0.636 RESID 19 (L): CB 39.047 39.047 45.211 -6.164 RESID 19 (L): H 8.766 8.766 8.034 0.732 RESID 20 (T): HA 4.514 4.514 4.588 -0.074 RESID 20 (T): CA 58.312 58.312 61.644 -3.332 RESID 20 (T): CB 68.281 68.281 71.233 -2.952 RESID 20 (T): H 8.856 8.856 8.854 0.002 RESID 21 (C): HA 4.712 4.712 5.318 -0.606 RESID 21 (C): CA 52.340 52.340 57.962 -5.622 RESID 21 (C): CB 37.187 37.187 26.657 10.530 RESID 21 (C): H 7.983 7.983 8.946 -0.963 RESID 22 (I): HA 4.664 4.664 4.619 0.045 RESID 22 (I): CA 54.711 54.711 58.801 -4.090 RESID 22 (I): CB 38.230 38.230 40.685 -2.455 RESID 22 (I): H 8.818 8.818 9.228 -0.410 RESID 23 (P): HA 4.611 4.611 4.377 0.234 RESID 23 (P): CA 61.786 61.786 64.054 -2.268 RESID 23 (P): CB 31.453 31.453 32.368 -0.915 RESID 24 (G): CA 44.520 44.520 45.187 -0.667 RESID 24 (G): H 7.877 7.877 8.198 -0.321 RESID 25 (D): HA 5.107 5.107 4.827 0.280 RESID 25 (D): CA 48.128 48.128 52.879 -4.751 RESID 25 (D): CB 35.895 35.895 41.313 -5.418 RESID 25 (D): H 7.734 7.734 7.754 -0.020 RESID 26 (P): HA 4.297 4.297 4.328 -0.031 RESID 26 (P): CA 60.929 60.929 63.240 -2.311 RESID 26 (P): CB 31.695 31.695 32.192 -0.497 RESID 27 (Y): HA 5.447 5.447 4.954 0.493 RESID 27 (Y): CA 54.751 54.751 57.675 -2.924 RESID 27 (Y): CB 37.913 37.913 40.486 -2.573 RESID 27 (Y): H 7.474 7.474 7.615 -0.141 RESID 28 (G): CA 44.321 44.321 45.075 -0.754 RESID 28 (G): H 8.310 8.310 9.145 -0.835 RESID 29 (I): HA 4.770 4.770 4.775 -0.005 RESID 29 (I): CA 56.281 56.281 57.241 -0.960 RESID 29 (I): CB 38.587 38.587 41.468 -2.881 RESID 29 (I): H 8.697 8.697 8.313 0.384 RESID 30 (C): HA 5.218 5.218 4.922 0.296 RESID 30 (C): CA 52.816 52.816 59.215 -6.399 RESID 30 (C): CB 39.043 39.043 25.084 13.960 RESID 30 (C): H 8.168 8.168 8.265 -0.097 RESID 31 (Y): HA 4.971 4.971 4.776 0.195 RESID 31 (Y): CA 54.814 54.814 55.743 -0.929 RESID 31 (Y): CB 40.621 40.621 42.188 -1.567 RESID 31 (Y): H 9.356 9.356 9.326 0.030 RESID 32 (I): HA 4.413 4.413 4.354 0.059 RESID 32 (I): CA 58.090 58.090 59.537 -1.447 RESID 32 (I): CB 36.866 36.866 39.036 -2.170 RESID 32 (I): H 8.076 8.076 8.503 -0.427 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.325 ----- -0.119 RESID 4 (E): ----- -0.135 ----- -3.124 -5.403 0.016 RESID 5 (G): ----- ----- ----- -2.122 ----- 0.831 RESID 6 (E): ----- 0.034 ----- -2.472 -4.469 0.279 RESID 7 (Q): ----- 0.080 ----- -1.135 -2.480 0.018 RESID 8 (C): ----- 0.224 ----- -5.982 17.288 -0.358 RESID 9 (D): ----- 0.093 ----- -3.775 -6.021 -1.164 RESID 10 (V): ----- -0.531 ----- -0.011 -2.352 0.829 RESID 11 (E): ----- -0.091 ----- -3.237 -3.747 -0.579 RESID 12 (F): ----- -0.015 ----- -2.588 -1.510 -1.073 RESID 13 (N): ----- 0.098 ----- -1.232 -2.825 0.268 RESID 14 (P): ----- -0.606 ----- -2.221 -3.651 ----- RESID 15 (C): ----- -0.021 ----- -6.679 14.706 -1.114 RESID 16 (C): ----- 0.372 ----- -11.336 9.948 -0.086 RESID 17 (P): ----- 0.258 ----- -2.593 -2.726 ----- RESID 18 (P): ----- 0.380 ----- -2.053 -1.063 ----- RESID 19 (L): ----- -0.187 ----- 0.636 -6.164 0.732 RESID 20 (T): ----- -0.074 ----- -3.332 -2.952 0.002 RESID 21 (C): ----- -0.606 ----- -5.622 10.530 -0.963 RESID 22 (I): ----- 0.045 ----- -4.090 -2.455 -0.410 RESID 23 (P): ----- 0.234 ----- -2.268 -0.915 ----- RESID 24 (G): ----- ----- ----- -0.667 ----- -0.321 RESID 25 (D): ----- 0.280 ----- -4.751 -5.418 -0.020 RESID 26 (P): ----- -0.031 ----- -2.311 -0.497 ----- RESID 27 (Y): ----- 0.493 ----- -2.924 -2.573 -0.141 RESID 28 (G): ----- ----- ----- -0.754 ----- -0.835 RESID 29 (I): ----- -0.005 ----- -0.960 -2.881 0.384 RESID 30 (C): ----- 0.296 ----- -6.399 13.960 -0.097 RESID 31 (Y): ----- 0.195 ----- -0.929 -1.567 0.030 RESID 32 (I): ----- 0.059 ----- -1.447 -2.170 -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 35 Average Difference: 0.015 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.863 ppm Count: 31 Average Difference: 3.047 +/- 2.414 ppm DATA CS_STAT_INFO CB RMS: 6.606 ppm Count: 27 Average Difference: 0.020 +/- 6.732 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 25 Average Difference: 0.173 +/- 0.570 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.525 0.076 RESID 2 (P): CA 59.993 59.993 62.747 -2.754 RESID 2 (P): CB 30.244 30.244 33.378 -3.134 RESID 3 (G): CA 39.400 39.400 44.723 -5.323 RESID 3 (G): H 7.940 7.940 8.065 -0.125 RESID 4 (E): HA 3.711 3.711 3.849 -0.138 RESID 4 (E): CA 54.640 54.640 57.753 -3.113 RESID 4 (E): CB 24.145 24.145 29.562 -5.417 RESID 4 (E): H 8.371 8.371 8.352 0.019 RESID 5 (G): CA 42.803 42.803 44.933 -2.130 RESID 5 (G): H 9.308 9.308 8.479 0.829 RESID 6 (E): HA 4.579 4.579 4.547 0.032 RESID 6 (E): CA 51.761 51.761 54.236 -2.475 RESID 6 (E): CB 28.055 28.055 32.528 -4.473 RESID 6 (E): H 7.895 7.895 7.615 0.280 RESID 7 (Q): HA 4.834 4.834 4.753 0.081 RESID 7 (Q): CA 54.005 54.005 55.185 -1.180 RESID 7 (Q): CB 27.599 27.599 30.062 -2.463 RESID 7 (Q): H 8.508 8.508 8.522 -0.014 RESID 8 (C): HA 5.190 5.190 4.980 0.210 RESID 8 (C): CA 50.825 50.825 56.840 -6.015 RESID 8 (C): CB 48.493 48.493 31.035 17.458 RESID 8 (C): H 8.554 8.554 8.955 -0.401 RESID 9 (D): HA 5.262 5.262 5.122 0.140 RESID 9 (D): CA 49.421 49.421 53.038 -3.617 RESID 9 (D): CB 37.917 37.917 43.742 -5.825 RESID 9 (D): H 7.836 7.836 8.960 -1.124 RESID 10 (V): HA 3.610 3.610 4.146 -0.536 RESID 10 (V): CA 63.189 63.189 63.403 -0.214 RESID 10 (V): CB 29.284 29.284 31.685 -2.401 RESID 10 (V): H 8.708 8.708 7.823 0.885 RESID 11 (E): HA 4.236 4.236 4.307 -0.071 RESID 11 (E): CA 54.259 54.259 57.359 -3.100 RESID 11 (E): CB 26.461 26.461 30.093 -3.632 RESID 11 (E): H 7.335 7.335 7.866 -0.531 RESID 12 (F): HA 4.802 4.802 4.816 -0.014 RESID 12 (F): CA 55.782 55.782 58.432 -2.650 RESID 12 (F): CB 39.222 39.222 40.595 -1.373 RESID 12 (F): H 6.967 6.967 8.071 -1.104 RESID 13 (N): HA 5.260 5.260 5.151 0.109 RESID 13 (N): CA 48.898 48.898 50.412 -1.514 RESID 13 (N): CB 36.212 36.212 39.087 -2.875 RESID 13 (N): H 8.563 8.563 8.211 0.352 RESID 14 (P): HA 4.148 4.148 4.689 -0.541 RESID 14 (P): CA 60.041 60.041 62.280 -2.239 RESID 14 (P): CB 29.383 29.383 32.652 -3.269 RESID 15 (C): HA 4.416 4.416 4.443 -0.027 RESID 15 (C): CA 53.244 53.244 59.971 -6.727 RESID 15 (C): CB 40.066 40.066 25.351 14.715 RESID 15 (C): H 7.274 7.274 8.388 -1.114 RESID 16 (C): HA 4.819 4.819 4.460 0.359 RESID 16 (C): CA 49.651 49.651 60.940 -11.289 RESID 16 (C): CB 35.224 35.224 25.294 9.930 RESID 16 (C): H 8.778 8.778 8.863 -0.085 RESID 17 (P): HA 4.929 4.929 4.669 0.260 RESID 17 (P): CA 58.859 58.859 61.475 -2.616 RESID 17 (P): CB 28.059 28.059 30.770 -2.711 RESID 18 (P): HA 4.798 4.798 4.418 0.380 RESID 18 (P): CA 61.040 61.040 63.068 -2.028 RESID 18 (P): CB 28.721 28.721 29.772 -1.051 RESID 19 (L): HA 4.368 4.368 4.543 -0.175 RESID 19 (L): CA 53.855 53.855 53.250 0.605 RESID 19 (L): CB 39.047 39.047 45.103 -6.056 RESID 19 (L): H 8.766 8.766 8.015 0.751 RESID 20 (T): HA 4.514 4.514 4.575 -0.061 RESID 20 (T): CA 58.312 58.312 61.686 -3.374 RESID 20 (T): CB 68.281 68.281 71.155 -2.874 RESID 20 (T): H 8.856 8.856 8.865 -0.009 RESID 21 (C): HA 4.712 4.712 5.323 -0.611 RESID 21 (C): CA 52.340 52.340 57.909 -5.569 RESID 21 (C): CB 37.187 37.187 26.634 10.553 RESID 21 (C): H 7.983 7.983 8.944 -0.961 RESID 22 (I): HA 4.664 4.664 4.623 0.041 RESID 22 (I): CA 54.711 54.711 58.773 -4.062 RESID 22 (I): CB 38.230 38.230 40.607 -2.377 RESID 22 (I): H 8.818 8.818 9.199 -0.381 RESID 23 (P): HA 4.611 4.611 4.383 0.228 RESID 23 (P): CA 61.786 61.786 64.168 -2.382 RESID 23 (P): CB 31.453 31.453 32.221 -0.768 RESID 24 (G): CA 44.520 44.520 45.103 -0.583 RESID 24 (G): H 7.877 7.877 8.135 -0.258 RESID 25 (D): HA 5.107 5.107 4.823 0.284 RESID 25 (D): CA 48.128 48.128 52.725 -4.597 RESID 25 (D): CB 35.895 35.895 41.716 -5.821 RESID 25 (D): H 7.734 7.734 7.820 -0.086 RESID 26 (P): HA 4.297 4.297 4.385 -0.088 RESID 26 (P): CA 60.929 60.929 63.405 -2.476 RESID 26 (P): CB 31.695 31.695 32.091 -0.396 RESID 27 (Y): HA 5.447 5.447 4.971 0.476 RESID 27 (Y): CA 54.751 54.751 57.532 -2.781 RESID 27 (Y): CB 37.913 37.913 40.899 -2.986 RESID 27 (Y): H 7.474 7.474 7.701 -0.227 RESID 28 (G): CA 44.321 44.321 45.192 -0.871 RESID 28 (G): H 8.310 8.310 9.103 -0.793 RESID 29 (I): HA 4.770 4.770 4.776 -0.006 RESID 29 (I): CA 56.281 56.281 57.216 -0.935 RESID 29 (I): CB 38.587 38.587 41.444 -2.857 RESID 29 (I): H 8.697 8.697 8.328 0.369 RESID 30 (C): HA 5.218 5.218 4.963 0.255 RESID 30 (C): CA 52.816 52.816 59.181 -6.365 RESID 30 (C): CB 39.043 39.043 25.106 13.937 RESID 30 (C): H 8.168 8.168 8.259 -0.091 RESID 31 (Y): HA 4.971 4.971 4.784 0.187 RESID 31 (Y): CA 54.814 54.814 55.767 -0.953 RESID 31 (Y): CB 40.621 40.621 42.184 -1.563 RESID 31 (Y): H 9.356 9.356 9.318 0.038 RESID 32 (I): HA 4.413 4.413 4.322 0.091 RESID 32 (I): CA 58.090 58.090 59.622 -1.532 RESID 32 (I): CB 36.866 36.866 39.217 -2.351 RESID 32 (I): H 8.076 8.076 8.503 -0.427 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.323 ----- -0.125 RESID 4 (E): ----- -0.138 ----- -3.113 -5.417 0.019 RESID 5 (G): ----- ----- ----- -2.130 ----- 0.829 RESID 6 (E): ----- 0.032 ----- -2.475 -4.473 0.280 RESID 7 (Q): ----- 0.081 ----- -1.180 -2.463 -0.014 RESID 8 (C): ----- 0.210 ----- -6.015 17.458 -0.401 RESID 9 (D): ----- 0.140 ----- -3.617 -5.825 -1.124 RESID 10 (V): ----- -0.536 ----- -0.214 -2.401 0.885 RESID 11 (E): ----- -0.071 ----- -3.100 -3.632 -0.531 RESID 12 (F): ----- -0.014 ----- -2.650 -1.373 -1.104 RESID 13 (N): ----- 0.109 ----- -1.514 -2.875 0.352 RESID 14 (P): ----- -0.541 ----- -2.239 -3.269 ----- RESID 15 (C): ----- -0.027 ----- -6.727 14.715 -1.114 RESID 16 (C): ----- 0.359 ----- -11.289 9.930 -0.085 RESID 17 (P): ----- 0.260 ----- -2.616 -2.711 ----- RESID 18 (P): ----- 0.380 ----- -2.028 -1.051 ----- RESID 19 (L): ----- -0.175 ----- 0.605 -6.056 0.751 RESID 20 (T): ----- -0.061 ----- -3.374 -2.874 -0.009 RESID 21 (C): ----- -0.611 ----- -5.569 10.553 -0.961 RESID 22 (I): ----- 0.041 ----- -4.062 -2.377 -0.381 RESID 23 (P): ----- 0.228 ----- -2.382 -0.768 ----- RESID 24 (G): ----- ----- ----- -0.583 ----- -0.258 RESID 25 (D): ----- 0.284 ----- -4.597 -5.821 -0.086 RESID 26 (P): ----- -0.088 ----- -2.476 -0.396 ----- RESID 27 (Y): ----- 0.476 ----- -2.781 -2.986 -0.227 RESID 28 (G): ----- ----- ----- -0.871 ----- -0.793 RESID 29 (I): ----- -0.006 ----- -0.935 -2.857 0.369 RESID 30 (C): ----- 0.255 ----- -6.365 13.937 -0.091 RESID 31 (Y): ----- 0.187 ----- -0.953 -1.563 0.038 RESID 32 (I): ----- 0.091 ----- -1.532 -2.351 -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 35 Average Difference: 0.015 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.853 ppm Count: 31 Average Difference: 3.060 +/- 2.380 ppm DATA CS_STAT_INFO CB RMS: 6.620 ppm Count: 27 Average Difference: 0.003 +/- 6.746 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 25 Average Difference: 0.168 +/- 0.573 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.557 0.044 RESID 2 (P): CA 59.993 59.993 62.765 -2.772 RESID 2 (P): CB 30.244 30.244 33.441 -3.197 RESID 3 (G): CA 39.400 39.400 44.691 -5.291 RESID 3 (G): H 7.940 7.940 7.699 0.241 RESID 4 (E): HA 3.711 3.711 3.890 -0.179 RESID 4 (E): CA 54.640 54.640 57.529 -2.889 RESID 4 (E): CB 24.145 24.145 29.720 -5.575 RESID 4 (E): H 8.371 8.371 8.331 0.040 RESID 5 (G): CA 42.803 42.803 45.015 -2.212 RESID 5 (G): H 9.308 9.308 8.484 0.824 RESID 6 (E): HA 4.579 4.579 4.513 0.066 RESID 6 (E): CA 51.761 51.761 54.318 -2.557 RESID 6 (E): CB 28.055 28.055 32.960 -4.905 RESID 6 (E): H 7.895 7.895 7.592 0.303 RESID 7 (Q): HA 4.834 4.834 5.062 -0.228 RESID 7 (Q): CA 54.005 54.005 55.770 -1.766 RESID 7 (Q): CB 27.599 27.599 29.782 -2.183 RESID 7 (Q): H 8.508 8.508 8.414 0.094 RESID 8 (C): HA 5.190 5.190 5.110 0.080 RESID 8 (C): CA 50.825 50.825 55.911 -5.086 RESID 8 (C): CB 48.493 48.493 31.527 16.966 RESID 8 (C): H 8.554 8.554 9.087 -0.533 RESID 9 (D): HA 5.262 5.262 5.127 0.135 RESID 9 (D): CA 49.421 49.421 52.363 -2.942 RESID 9 (D): CB 37.917 37.917 43.551 -5.634 RESID 9 (D): H 7.836 7.836 8.969 -1.133 RESID 10 (V): HA 3.610 3.610 4.078 -0.468 RESID 10 (V): CA 63.189 63.189 62.305 0.884 RESID 10 (V): CB 29.284 29.284 30.756 -1.472 RESID 10 (V): H 8.708 8.708 7.830 0.877 RESID 11 (E): HA 4.236 4.236 4.238 -0.002 RESID 11 (E): CA 54.259 54.259 58.588 -4.329 RESID 11 (E): CB 26.461 26.461 30.446 -3.985 RESID 11 (E): H 7.335 7.335 7.933 -0.598 RESID 12 (F): HA 4.802 4.802 4.621 0.181 RESID 12 (F): CA 55.782 55.782 58.416 -2.634 RESID 12 (F): CB 39.222 39.222 41.874 -2.652 RESID 12 (F): H 6.967 6.967 7.770 -0.803 RESID 13 (N): HA 5.260 5.260 5.261 -0.000 RESID 13 (N): CA 48.898 48.898 49.612 -0.714 RESID 13 (N): CB 36.212 36.212 39.366 -3.154 RESID 13 (N): H 8.563 8.563 8.327 0.236 RESID 14 (P): HA 4.148 4.148 4.683 -0.535 RESID 14 (P): CA 60.041 60.041 62.236 -2.195 RESID 14 (P): CB 29.383 29.383 33.008 -3.625 RESID 15 (C): HA 4.416 4.416 4.431 -0.015 RESID 15 (C): CA 53.244 53.244 60.225 -6.981 RESID 15 (C): CB 40.066 40.066 25.451 14.615 RESID 15 (C): H 7.274 7.274 8.375 -1.101 RESID 16 (C): HA 4.819 4.819 4.429 0.390 RESID 16 (C): CA 49.651 49.651 61.009 -11.358 RESID 16 (C): CB 35.224 35.224 25.298 9.926 RESID 16 (C): H 8.778 8.778 8.833 -0.055 RESID 17 (P): HA 4.929 4.929 4.631 0.298 RESID 17 (P): CA 58.859 58.859 61.676 -2.817 RESID 17 (P): CB 28.059 28.059 30.732 -2.673 RESID 18 (P): HA 4.798 4.798 4.427 0.371 RESID 18 (P): CA 61.040 61.040 62.922 -1.882 RESID 18 (P): CB 28.721 28.721 29.930 -1.209 RESID 19 (L): HA 4.368 4.368 4.524 -0.156 RESID 19 (L): CA 53.855 53.855 53.286 0.569 RESID 19 (L): CB 39.047 39.047 44.475 -5.428 RESID 19 (L): H 8.766 8.766 7.873 0.893 RESID 20 (T): HA 4.514 4.514 4.539 -0.025 RESID 20 (T): CA 58.312 58.312 61.428 -3.116 RESID 20 (T): CB 68.281 68.281 70.772 -2.491 RESID 20 (T): H 8.856 8.856 8.602 0.254 RESID 21 (C): HA 4.712 4.712 5.022 -0.310 RESID 21 (C): CA 52.340 52.340 58.006 -5.666 RESID 21 (C): CB 37.187 37.187 26.344 10.843 RESID 21 (C): H 7.983 7.983 8.987 -1.004 RESID 22 (I): HA 4.664 4.664 4.720 -0.056 RESID 22 (I): CA 54.711 54.711 58.565 -3.854 RESID 22 (I): CB 38.230 38.230 40.552 -2.322 RESID 22 (I): H 8.818 8.818 9.245 -0.427 RESID 23 (P): HA 4.611 4.611 4.392 0.219 RESID 23 (P): CA 61.786 61.786 64.391 -2.605 RESID 23 (P): CB 31.453 31.453 32.147 -0.694 RESID 24 (G): CA 44.520 44.520 45.185 -0.665 RESID 24 (G): H 7.877 7.877 8.086 -0.209 RESID 25 (D): HA 5.107 5.107 4.847 0.260 RESID 25 (D): CA 48.128 48.128 52.545 -4.417 RESID 25 (D): CB 35.895 35.895 41.528 -5.633 RESID 25 (D): H 7.734 7.734 7.827 -0.093 RESID 26 (P): HA 4.297 4.297 4.415 -0.118 RESID 26 (P): CA 60.929 60.929 63.494 -2.565 RESID 26 (P): CB 31.695 31.695 32.273 -0.578 RESID 27 (Y): HA 5.447 5.447 5.272 0.175 RESID 27 (Y): CA 54.751 54.751 57.177 -2.426 RESID 27 (Y): CB 37.913 37.913 41.401 -3.488 RESID 27 (Y): H 7.474 7.474 7.797 -0.323 RESID 28 (G): CA 44.321 44.321 45.664 -1.343 RESID 28 (G): H 8.310 8.310 8.735 -0.425 RESID 29 (I): HA 4.770 4.770 4.863 -0.093 RESID 29 (I): CA 56.281 56.281 56.798 -0.517 RESID 29 (I): CB 38.587 38.587 40.160 -1.573 RESID 29 (I): H 8.697 8.697 8.637 0.060 RESID 30 (C): HA 5.218 5.218 5.204 0.014 RESID 30 (C): CA 52.816 52.816 59.153 -6.337 RESID 30 (C): CB 39.043 39.043 25.219 13.824 RESID 30 (C): H 8.168 8.168 8.193 -0.025 RESID 31 (Y): HA 4.971 4.971 4.758 0.213 RESID 31 (Y): CA 54.814 54.814 55.703 -0.889 RESID 31 (Y): CB 40.621 40.621 42.322 -1.701 RESID 31 (Y): H 9.356 9.356 9.310 0.046 RESID 32 (I): HA 4.413 4.413 4.293 0.119 RESID 32 (I): CA 58.090 58.090 59.671 -1.581 RESID 32 (I): CB 36.866 36.866 39.101 -2.235 RESID 32 (I): H 8.076 8.076 8.497 -0.421 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.291 ----- 0.241 RESID 4 (E): ----- -0.179 ----- -2.889 -5.575 0.040 RESID 5 (G): ----- ----- ----- -2.212 ----- 0.824 RESID 6 (E): ----- 0.066 ----- -2.557 -4.905 0.303 RESID 7 (Q): ----- -0.228 ----- -1.766 -2.183 0.094 RESID 8 (C): ----- 0.080 ----- -5.086 16.966 -0.533 RESID 9 (D): ----- 0.135 ----- -2.942 -5.634 -1.133 RESID 10 (V): ----- -0.468 ----- 0.884 -1.472 0.877 RESID 11 (E): ----- -0.002 ----- -4.329 -3.985 -0.598 RESID 12 (F): ----- 0.181 ----- -2.634 -2.652 -0.803 RESID 13 (N): ----- -0.000 ----- -0.714 -3.154 0.236 RESID 14 (P): ----- -0.535 ----- -2.195 -3.625 ----- RESID 15 (C): ----- -0.015 ----- -6.981 14.615 -1.101 RESID 16 (C): ----- 0.390 ----- -11.358 9.926 -0.055 RESID 17 (P): ----- 0.298 ----- -2.817 -2.673 ----- RESID 18 (P): ----- 0.371 ----- -1.882 -1.209 ----- RESID 19 (L): ----- -0.156 ----- 0.569 -5.428 0.893 RESID 20 (T): ----- -0.025 ----- -3.116 -2.491 0.254 RESID 21 (C): ----- -0.310 ----- -5.666 10.843 -1.004 RESID 22 (I): ----- -0.056 ----- -3.854 -2.322 -0.427 RESID 23 (P): ----- 0.219 ----- -2.605 -0.694 ----- RESID 24 (G): ----- ----- ----- -0.665 ----- -0.209 RESID 25 (D): ----- 0.260 ----- -4.417 -5.633 -0.093 RESID 26 (P): ----- -0.118 ----- -2.565 -0.578 ----- RESID 27 (Y): ----- 0.175 ----- -2.426 -3.488 -0.323 RESID 28 (G): ----- ----- ----- -1.343 ----- -0.425 RESID 29 (I): ----- -0.093 ----- -0.517 -1.573 0.060 RESID 30 (C): ----- 0.014 ----- -6.337 13.824 -0.025 RESID 31 (Y): ----- 0.213 ----- -0.889 -1.701 0.046 RESID 32 (I): ----- 0.119 ----- -1.581 -2.235 -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 35 Average Difference: 0.025 +/- 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: 3.835 ppm Count: 31 Average Difference: 2.998 +/- 2.430 ppm DATA CS_STAT_INFO CB RMS: 6.564 ppm Count: 27 Average Difference: 0.009 +/- 6.689 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 25 Average Difference: 0.131 +/- 0.562 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.558 0.043 RESID 2 (P): CA 59.993 59.993 62.766 -2.773 RESID 2 (P): CB 30.244 30.244 33.442 -3.198 RESID 3 (G): CA 39.400 39.400 44.689 -5.289 RESID 3 (G): H 7.940 7.940 7.702 0.238 RESID 4 (E): HA 3.711 3.711 3.891 -0.180 RESID 4 (E): CA 54.640 54.640 57.522 -2.881 RESID 4 (E): CB 24.145 24.145 29.721 -5.575 RESID 4 (E): H 8.371 8.371 8.330 0.041 RESID 5 (G): CA 42.803 42.803 45.017 -2.214 RESID 5 (G): H 9.308 9.308 8.483 0.825 RESID 6 (E): HA 4.579 4.579 4.513 0.066 RESID 6 (E): CA 51.761 51.761 54.318 -2.557 RESID 6 (E): CB 28.055 28.055 32.968 -4.913 RESID 6 (E): H 7.895 7.895 7.592 0.303 RESID 7 (Q): HA 4.834 4.834 5.064 -0.230 RESID 7 (Q): CA 54.005 54.005 55.767 -1.762 RESID 7 (Q): CB 27.599 27.599 29.786 -2.187 RESID 7 (Q): H 8.508 8.508 8.413 0.095 RESID 8 (C): HA 5.190 5.190 5.110 0.080 RESID 8 (C): CA 50.825 50.825 55.912 -5.087 RESID 8 (C): CB 48.493 48.493 31.526 16.967 RESID 8 (C): H 8.554 8.554 9.089 -0.535 RESID 9 (D): HA 5.262 5.262 5.136 0.126 RESID 9 (D): CA 49.421 49.421 52.435 -3.014 RESID 9 (D): CB 37.917 37.917 43.620 -5.703 RESID 9 (D): H 7.836 7.836 8.920 -1.084 RESID 10 (V): HA 3.610 3.610 4.034 -0.424 RESID 10 (V): CA 63.189 63.189 63.148 0.041 RESID 10 (V): CB 29.284 29.284 31.377 -2.093 RESID 10 (V): H 8.708 8.708 7.753 0.955 RESID 11 (E): HA 4.236 4.236 4.244 -0.008 RESID 11 (E): CA 54.259 54.259 58.718 -4.459 RESID 11 (E): CB 26.461 26.461 30.330 -3.869 RESID 11 (E): H 7.335 7.335 7.986 -0.650 RESID 12 (F): HA 4.802 4.802 4.620 0.182 RESID 12 (F): CA 55.782 55.782 58.419 -2.636 RESID 12 (F): CB 39.222 39.222 41.872 -2.650 RESID 12 (F): H 6.967 6.967 7.769 -0.802 RESID 13 (N): HA 5.260 5.260 5.261 -0.001 RESID 13 (N): CA 48.898 48.898 49.611 -0.713 RESID 13 (N): CB 36.212 36.212 39.367 -3.155 RESID 13 (N): H 8.563 8.563 8.325 0.238 RESID 14 (P): HA 4.148 4.148 4.685 -0.537 RESID 14 (P): CA 60.041 60.041 62.235 -2.194 RESID 14 (P): CB 29.383 29.383 33.011 -3.628 RESID 15 (C): HA 4.416 4.416 4.431 -0.015 RESID 15 (C): CA 53.244 53.244 60.224 -6.980 RESID 15 (C): CB 40.066 40.066 25.449 14.617 RESID 15 (C): H 7.274 7.274 8.375 -1.101 RESID 16 (C): HA 4.819 4.819 4.429 0.390 RESID 16 (C): CA 49.651 49.651 61.009 -11.358 RESID 16 (C): CB 35.224 35.224 25.298 9.926 RESID 16 (C): H 8.778 8.778 8.833 -0.055 RESID 17 (P): HA 4.929 4.929 4.631 0.298 RESID 17 (P): CA 58.859 58.859 61.676 -2.817 RESID 17 (P): CB 28.059 28.059 30.731 -2.672 RESID 18 (P): HA 4.798 4.798 4.431 0.367 RESID 18 (P): CA 61.040 61.040 62.943 -1.903 RESID 18 (P): CB 28.721 28.721 29.987 -1.266 RESID 19 (L): HA 4.368 4.368 4.533 -0.165 RESID 19 (L): CA 53.855 53.855 53.329 0.526 RESID 19 (L): CB 39.047 39.047 44.567 -5.520 RESID 19 (L): H 8.766 8.766 7.910 0.856 RESID 20 (T): HA 4.514 4.514 4.539 -0.025 RESID 20 (T): CA 58.312 58.312 61.431 -3.119 RESID 20 (T): CB 68.281 68.281 70.767 -2.486 RESID 20 (T): H 8.856 8.856 8.602 0.254 RESID 21 (C): HA 4.712 4.712 5.021 -0.309 RESID 21 (C): CA 52.340 52.340 58.011 -5.671 RESID 21 (C): CB 37.187 37.187 26.341 10.846 RESID 21 (C): H 7.983 7.983 8.988 -1.005 RESID 22 (I): HA 4.664 4.664 4.720 -0.056 RESID 22 (I): CA 54.711 54.711 58.565 -3.854 RESID 22 (I): CB 38.230 38.230 40.553 -2.323 RESID 22 (I): H 8.818 8.818 9.245 -0.427 RESID 23 (P): HA 4.611 4.611 4.393 0.218 RESID 23 (P): CA 61.786 61.786 64.385 -2.599 RESID 23 (P): CB 31.453 31.453 32.148 -0.695 RESID 24 (G): CA 44.520 44.520 45.188 -0.668 RESID 24 (G): H 7.877 7.877 8.086 -0.209 RESID 25 (D): HA 5.107 5.107 4.847 0.260 RESID 25 (D): CA 48.128 48.128 52.543 -4.415 RESID 25 (D): CB 35.895 35.895 41.525 -5.630 RESID 25 (D): H 7.734 7.734 7.827 -0.093 RESID 26 (P): HA 4.297 4.297 4.404 -0.107 RESID 26 (P): CA 60.929 60.929 63.404 -2.475 RESID 26 (P): CB 31.695 31.695 32.620 -0.925 RESID 27 (Y): HA 5.447 5.447 5.348 0.099 RESID 27 (Y): CA 54.751 54.751 57.280 -2.529 RESID 27 (Y): CB 37.913 37.913 41.520 -3.607 RESID 27 (Y): H 7.474 7.474 7.543 -0.069 RESID 28 (G): CA 44.321 44.321 45.663 -1.341 RESID 28 (G): H 8.310 8.310 8.737 -0.427 RESID 29 (I): HA 4.770 4.770 4.862 -0.092 RESID 29 (I): CA 56.281 56.281 56.796 -0.515 RESID 29 (I): CB 38.587 38.587 40.160 -1.573 RESID 29 (I): H 8.697 8.697 8.636 0.061 RESID 30 (C): HA 5.218 5.218 5.203 0.015 RESID 30 (C): CA 52.816 52.816 59.156 -6.340 RESID 30 (C): CB 39.043 39.043 25.216 13.827 RESID 30 (C): H 8.168 8.168 8.192 -0.024 RESID 31 (Y): HA 4.971 4.971 4.757 0.214 RESID 31 (Y): CA 54.814 54.814 55.705 -0.890 RESID 31 (Y): CB 40.621 40.621 42.320 -1.699 RESID 31 (Y): H 9.356 9.356 9.309 0.047 RESID 32 (I): HA 4.413 4.413 4.294 0.119 RESID 32 (I): CA 58.090 58.090 59.674 -1.584 RESID 32 (I): CB 36.866 36.866 39.096 -2.230 RESID 32 (I): H 8.076 8.076 8.497 -0.421 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.289 ----- 0.238 RESID 4 (E): ----- -0.180 ----- -2.881 -5.575 0.041 RESID 5 (G): ----- ----- ----- -2.214 ----- 0.825 RESID 6 (E): ----- 0.066 ----- -2.557 -4.913 0.303 RESID 7 (Q): ----- -0.230 ----- -1.762 -2.187 0.095 RESID 8 (C): ----- 0.080 ----- -5.087 16.967 -0.535 RESID 9 (D): ----- 0.126 ----- -3.014 -5.703 -1.084 RESID 10 (V): ----- -0.424 ----- 0.041 -2.093 0.955 RESID 11 (E): ----- -0.008 ----- -4.459 -3.869 -0.650 RESID 12 (F): ----- 0.182 ----- -2.636 -2.650 -0.802 RESID 13 (N): ----- -0.001 ----- -0.713 -3.155 0.238 RESID 14 (P): ----- -0.537 ----- -2.194 -3.628 ----- RESID 15 (C): ----- -0.015 ----- -6.980 14.617 -1.101 RESID 16 (C): ----- 0.390 ----- -11.358 9.926 -0.055 RESID 17 (P): ----- 0.298 ----- -2.817 -2.672 ----- RESID 18 (P): ----- 0.367 ----- -1.903 -1.266 ----- RESID 19 (L): ----- -0.165 ----- 0.526 -5.520 0.856 RESID 20 (T): ----- -0.025 ----- -3.119 -2.486 0.254 RESID 21 (C): ----- -0.309 ----- -5.671 10.846 -1.005 RESID 22 (I): ----- -0.056 ----- -3.854 -2.323 -0.427 RESID 23 (P): ----- 0.218 ----- -2.599 -0.695 ----- RESID 24 (G): ----- ----- ----- -0.668 ----- -0.209 RESID 25 (D): ----- 0.260 ----- -4.415 -5.630 -0.093 RESID 26 (P): ----- -0.107 ----- -2.475 -0.925 ----- RESID 27 (Y): ----- 0.099 ----- -2.529 -3.607 -0.069 RESID 28 (G): ----- ----- ----- -1.341 ----- -0.427 RESID 29 (I): ----- -0.092 ----- -0.515 -1.573 0.061 RESID 30 (C): ----- 0.015 ----- -6.340 13.827 -0.024 RESID 31 (Y): ----- 0.214 ----- -0.890 -1.699 0.047 RESID 32 (I): ----- 0.119 ----- -1.584 -2.230 -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 35 Average Difference: 0.026 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.838 ppm Count: 31 Average Difference: 3.035 +/- 2.389 ppm DATA CS_STAT_INFO CB RMS: 6.578 ppm Count: 27 Average Difference: 0.052 +/- 6.703 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 25 Average Difference: 0.120 +/- 0.563 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.566 0.035 RESID 2 (P): CA 59.993 59.993 62.737 -2.744 RESID 2 (P): CB 30.244 30.244 33.337 -3.093 RESID 3 (G): CA 39.400 39.400 44.441 -5.041 RESID 3 (G): H 7.940 7.940 8.253 -0.313 RESID 4 (E): HA 3.711 3.711 3.882 -0.171 RESID 4 (E): CA 54.640 54.640 57.567 -2.927 RESID 4 (E): CB 24.145 24.145 29.683 -5.538 RESID 4 (E): H 8.371 8.371 8.335 0.036 RESID 5 (G): CA 42.803 42.803 45.008 -2.205 RESID 5 (G): H 9.308 9.308 8.472 0.836 RESID 6 (E): HA 4.579 4.579 4.512 0.067 RESID 6 (E): CA 51.761 51.761 54.299 -2.538 RESID 6 (E): CB 28.055 28.055 33.020 -4.965 RESID 6 (E): H 7.895 7.895 7.581 0.314 RESID 7 (Q): HA 4.834 4.834 5.053 -0.219 RESID 7 (Q): CA 54.005 54.005 55.840 -1.835 RESID 7 (Q): CB 27.599 27.599 29.696 -2.097 RESID 7 (Q): H 8.508 8.508 8.411 0.097 RESID 8 (C): HA 5.190 5.190 5.062 0.128 RESID 8 (C): CA 50.825 50.825 55.815 -4.990 RESID 8 (C): CB 48.493 48.493 31.402 17.091 RESID 8 (C): H 8.554 8.554 9.070 -0.516 RESID 9 (D): HA 5.262 5.262 4.977 0.285 RESID 9 (D): CA 49.421 49.421 52.596 -3.175 RESID 9 (D): CB 37.917 37.917 44.735 -6.818 RESID 9 (D): H 7.836 7.836 8.829 -0.993 RESID 10 (V): HA 3.610 3.610 4.356 -0.746 RESID 10 (V): CA 63.189 63.189 62.419 0.770 RESID 10 (V): CB 29.284 29.284 31.424 -2.140 RESID 10 (V): H 8.708 8.708 7.845 0.863 RESID 11 (E): HA 4.236 4.236 4.361 -0.125 RESID 11 (E): CA 54.259 54.259 57.753 -3.494 RESID 11 (E): CB 26.461 26.461 31.156 -4.695 RESID 11 (E): H 7.335 7.335 7.950 -0.615 RESID 12 (F): HA 4.802 4.802 4.615 0.187 RESID 12 (F): CA 55.782 55.782 58.520 -2.738 RESID 12 (F): CB 39.222 39.222 41.071 -1.849 RESID 12 (F): H 6.967 6.967 7.934 -0.967 RESID 13 (N): HA 5.260 5.260 5.221 0.039 RESID 13 (N): CA 48.898 48.898 49.870 -0.972 RESID 13 (N): CB 36.212 36.212 39.067 -2.855 RESID 13 (N): H 8.563 8.563 8.156 0.407 RESID 14 (P): HA 4.148 4.148 4.672 -0.524 RESID 14 (P): CA 60.041 60.041 62.253 -2.212 RESID 14 (P): CB 29.383 29.383 32.668 -3.285 RESID 15 (C): HA 4.416 4.416 4.436 -0.020 RESID 15 (C): CA 53.244 53.244 60.238 -6.994 RESID 15 (C): CB 40.066 40.066 25.450 14.617 RESID 15 (C): H 7.274 7.274 8.394 -1.120 RESID 16 (C): HA 4.819 4.819 4.418 0.401 RESID 16 (C): CA 49.651 49.651 60.997 -11.346 RESID 16 (C): CB 35.224 35.224 25.287 9.937 RESID 16 (C): H 8.778 8.778 8.838 -0.060 RESID 17 (P): HA 4.929 4.929 4.639 0.290 RESID 17 (P): CA 58.859 58.859 61.640 -2.781 RESID 17 (P): CB 28.059 28.059 30.747 -2.688 RESID 18 (P): HA 4.798 4.798 4.433 0.365 RESID 18 (P): CA 61.040 61.040 62.916 -1.876 RESID 18 (P): CB 28.721 28.721 29.922 -1.200 RESID 19 (L): HA 4.368 4.368 4.798 -0.430 RESID 19 (L): CA 53.855 53.855 53.255 0.600 RESID 19 (L): CB 39.047 39.047 44.700 -5.653 RESID 19 (L): H 8.766 8.766 7.915 0.851 RESID 20 (T): HA 4.514 4.514 4.548 -0.034 RESID 20 (T): CA 58.312 58.312 61.367 -3.055 RESID 20 (T): CB 68.281 68.281 70.864 -2.583 RESID 20 (T): H 8.856 8.856 8.606 0.250 RESID 21 (C): HA 4.712 4.712 5.011 -0.299 RESID 21 (C): CA 52.340 52.340 58.048 -5.708 RESID 21 (C): CB 37.187 37.187 26.400 10.787 RESID 21 (C): H 7.983 7.983 8.968 -0.985 RESID 22 (I): HA 4.664 4.664 4.645 0.019 RESID 22 (I): CA 54.711 54.711 58.815 -4.104 RESID 22 (I): CB 38.230 38.230 40.620 -2.390 RESID 22 (I): H 8.818 8.818 9.268 -0.450 RESID 23 (P): HA 4.611 4.611 4.403 0.208 RESID 23 (P): CA 61.786 61.786 64.377 -2.591 RESID 23 (P): CB 31.453 31.453 32.174 -0.721 RESID 24 (G): CA 44.520 44.520 45.151 -0.631 RESID 24 (G): H 7.877 7.877 8.061 -0.184 RESID 25 (D): HA 5.107 5.107 4.924 0.183 RESID 25 (D): CA 48.128 48.128 52.327 -4.199 RESID 25 (D): CB 35.895 35.895 41.487 -5.592 RESID 25 (D): H 7.734 7.734 7.816 -0.082 RESID 26 (P): HA 4.297 4.297 4.455 -0.158 RESID 26 (P): CA 60.929 60.929 63.531 -2.602 RESID 26 (P): CB 31.695 31.695 32.218 -0.523 RESID 27 (Y): HA 5.447 5.447 5.234 0.213 RESID 27 (Y): CA 54.751 54.751 57.234 -2.483 RESID 27 (Y): CB 37.913 37.913 41.404 -3.491 RESID 27 (Y): H 7.474 7.474 7.801 -0.327 RESID 28 (G): CA 44.321 44.321 45.642 -1.321 RESID 28 (G): H 8.310 8.310 8.740 -0.430 RESID 29 (I): HA 4.770 4.770 4.858 -0.088 RESID 29 (I): CA 56.281 56.281 56.837 -0.557 RESID 29 (I): CB 38.587 38.587 40.163 -1.576 RESID 29 (I): H 8.697 8.697 8.657 0.040 RESID 30 (C): HA 5.218 5.218 5.213 0.005 RESID 30 (C): CA 52.816 52.816 59.187 -6.371 RESID 30 (C): CB 39.043 39.043 25.218 13.825 RESID 30 (C): H 8.168 8.168 8.212 -0.044 RESID 31 (Y): HA 4.971 4.971 4.761 0.210 RESID 31 (Y): CA 54.814 54.814 55.706 -0.892 RESID 31 (Y): CB 40.621 40.621 42.303 -1.682 RESID 31 (Y): H 9.356 9.356 9.286 0.070 RESID 32 (I): HA 4.413 4.413 4.296 0.117 RESID 32 (I): CA 58.090 58.090 59.655 -1.565 RESID 32 (I): CB 36.866 36.866 39.142 -2.276 RESID 32 (I): H 8.076 8.076 8.493 -0.417 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.041 ----- -0.313 RESID 4 (E): ----- -0.171 ----- -2.927 -5.538 0.036 RESID 5 (G): ----- ----- ----- -2.205 ----- 0.836 RESID 6 (E): ----- 0.067 ----- -2.538 -4.965 0.314 RESID 7 (Q): ----- -0.219 ----- -1.835 -2.097 0.097 RESID 8 (C): ----- 0.128 ----- -4.990 17.091 -0.516 RESID 9 (D): ----- 0.285 ----- -3.175 -6.818 -0.993 RESID 10 (V): ----- -0.746 ----- 0.770 -2.140 0.863 RESID 11 (E): ----- -0.125 ----- -3.494 -4.695 -0.615 RESID 12 (F): ----- 0.187 ----- -2.738 -1.849 -0.967 RESID 13 (N): ----- 0.039 ----- -0.972 -2.855 0.407 RESID 14 (P): ----- -0.524 ----- -2.212 -3.285 ----- RESID 15 (C): ----- -0.020 ----- -6.994 14.617 -1.120 RESID 16 (C): ----- 0.401 ----- -11.346 9.937 -0.060 RESID 17 (P): ----- 0.290 ----- -2.781 -2.688 ----- RESID 18 (P): ----- 0.365 ----- -1.876 -1.200 ----- RESID 19 (L): ----- -0.430 ----- 0.600 -5.653 0.851 RESID 20 (T): ----- -0.034 ----- -3.055 -2.583 0.250 RESID 21 (C): ----- -0.299 ----- -5.708 10.787 -0.985 RESID 22 (I): ----- 0.019 ----- -4.104 -2.390 -0.450 RESID 23 (P): ----- 0.208 ----- -2.591 -0.721 ----- RESID 24 (G): ----- ----- ----- -0.631 ----- -0.184 RESID 25 (D): ----- 0.183 ----- -4.199 -5.592 -0.082 RESID 26 (P): ----- -0.158 ----- -2.602 -0.523 ----- RESID 27 (Y): ----- 0.213 ----- -2.483 -3.491 -0.327 RESID 28 (G): ----- ----- ----- -1.321 ----- -0.430 RESID 29 (I): ----- -0.088 ----- -0.557 -1.576 0.040 RESID 30 (C): ----- 0.005 ----- -6.371 13.825 -0.044 RESID 31 (Y): ----- 0.210 ----- -0.892 -1.682 0.070 RESID 32 (I): ----- 0.117 ----- -1.565 -2.276 -0.417 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 35 Average Difference: 0.036 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.805 ppm Count: 31 Average Difference: 2.986 +/- 2.397 ppm DATA CS_STAT_INFO CB RMS: 6.623 ppm Count: 27 Average Difference: 0.054 +/- 6.749 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 25 Average Difference: 0.150 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.569 0.032 RESID 2 (P): CA 59.993 59.993 62.733 -2.740 RESID 2 (P): CB 30.244 30.244 33.333 -3.089 RESID 3 (G): CA 39.400 39.400 44.451 -5.051 RESID 3 (G): H 7.940 7.940 8.249 -0.309 RESID 4 (E): HA 3.711 3.711 3.884 -0.173 RESID 4 (E): CA 54.640 54.640 57.561 -2.921 RESID 4 (E): CB 24.145 24.145 29.701 -5.556 RESID 4 (E): H 8.371 8.371 8.333 0.038 RESID 5 (G): CA 42.803 42.803 45.022 -2.219 RESID 5 (G): H 9.308 9.308 8.478 0.830 RESID 6 (E): HA 4.579 4.579 4.511 0.068 RESID 6 (E): CA 51.761 51.761 54.298 -2.537 RESID 6 (E): CB 28.055 28.055 33.022 -4.966 RESID 6 (E): H 7.895 7.895 7.583 0.312 RESID 7 (Q): HA 4.834 4.834 5.047 -0.213 RESID 7 (Q): CA 54.005 54.005 55.863 -1.858 RESID 7 (Q): CB 27.599 27.599 29.659 -2.060 RESID 7 (Q): H 8.508 8.508 8.411 0.097 RESID 8 (C): HA 5.190 5.190 4.982 0.208 RESID 8 (C): CA 50.825 50.825 55.919 -5.094 RESID 8 (C): CB 48.493 48.493 31.503 16.989 RESID 8 (C): H 8.554 8.554 9.047 -0.493 RESID 9 (D): HA 5.262 5.262 4.980 0.282 RESID 9 (D): CA 49.421 49.421 52.574 -3.152 RESID 9 (D): CB 37.917 37.917 44.836 -6.919 RESID 9 (D): H 7.836 7.836 8.896 -1.060 RESID 10 (V): HA 3.610 3.610 4.445 -0.835 RESID 10 (V): CA 63.189 63.189 62.127 1.062 RESID 10 (V): CB 29.284 29.284 31.090 -1.806 RESID 10 (V): H 8.708 8.708 7.882 0.826 RESID 11 (E): HA 4.236 4.236 4.385 -0.149 RESID 11 (E): CA 54.259 54.259 58.024 -3.765 RESID 11 (E): CB 26.461 26.461 30.997 -4.536 RESID 11 (E): H 7.335 7.335 7.950 -0.615 RESID 12 (F): HA 4.802 4.802 4.590 0.212 RESID 12 (F): CA 55.782 55.782 58.558 -2.776 RESID 12 (F): CB 39.222 39.222 41.257 -2.035 RESID 12 (F): H 6.967 6.967 7.938 -0.971 RESID 13 (N): HA 5.260 5.260 5.242 0.018 RESID 13 (N): CA 48.898 48.898 49.624 -0.726 RESID 13 (N): CB 36.212 36.212 39.126 -2.914 RESID 13 (N): H 8.563 8.563 8.255 0.308 RESID 14 (P): HA 4.148 4.148 4.783 -0.635 RESID 14 (P): CA 60.041 60.041 62.200 -2.159 RESID 14 (P): CB 29.383 29.383 33.073 -3.690 RESID 15 (C): HA 4.416 4.416 4.433 -0.017 RESID 15 (C): CA 53.244 53.244 60.177 -6.933 RESID 15 (C): CB 40.066 40.066 25.480 14.585 RESID 15 (C): H 7.274 7.274 8.391 -1.117 RESID 16 (C): HA 4.819 4.819 4.410 0.409 RESID 16 (C): CA 49.651 49.651 61.036 -11.385 RESID 16 (C): CB 35.224 35.224 25.275 9.949 RESID 16 (C): H 8.778 8.778 8.845 -0.067 RESID 17 (P): HA 4.929 4.929 4.641 0.288 RESID 17 (P): CA 58.859 58.859 61.628 -2.769 RESID 17 (P): CB 28.059 28.059 30.753 -2.695 RESID 18 (P): HA 4.798 4.798 4.434 0.364 RESID 18 (P): CA 61.040 61.040 62.929 -1.889 RESID 18 (P): CB 28.721 28.721 29.898 -1.177 RESID 19 (L): HA 4.368 4.368 4.785 -0.417 RESID 19 (L): CA 53.855 53.855 53.337 0.518 RESID 19 (L): CB 39.047 39.047 44.636 -5.589 RESID 19 (L): H 8.766 8.766 7.964 0.802 RESID 20 (T): HA 4.514 4.514 4.567 -0.053 RESID 20 (T): CA 58.312 58.312 61.369 -3.057 RESID 20 (T): CB 68.281 68.281 70.957 -2.676 RESID 20 (T): H 8.856 8.856 8.682 0.174 RESID 21 (C): HA 4.712 4.712 5.005 -0.293 RESID 21 (C): CA 52.340 52.340 58.146 -5.806 RESID 21 (C): CB 37.187 37.187 26.550 10.637 RESID 21 (C): H 7.983 7.983 8.958 -0.975 RESID 22 (I): HA 4.664 4.664 4.716 -0.052 RESID 22 (I): CA 54.711 54.711 58.623 -3.913 RESID 22 (I): CB 38.230 38.230 40.708 -2.478 RESID 22 (I): H 8.818 8.818 9.255 -0.437 RESID 23 (P): HA 4.611 4.611 4.405 0.206 RESID 23 (P): CA 61.786 61.786 64.369 -2.583 RESID 23 (P): CB 31.453 31.453 32.176 -0.723 RESID 24 (G): CA 44.520 44.520 45.129 -0.609 RESID 24 (G): H 7.877 7.877 8.076 -0.199 RESID 25 (D): HA 5.107 5.107 4.848 0.259 RESID 25 (D): CA 48.128 48.128 52.569 -4.441 RESID 25 (D): CB 35.895 35.895 41.537 -5.642 RESID 25 (D): H 7.734 7.734 7.861 -0.127 RESID 26 (P): HA 4.297 4.297 4.408 -0.111 RESID 26 (P): CA 60.929 60.929 63.411 -2.482 RESID 26 (P): CB 31.695 31.695 32.624 -0.929 RESID 27 (Y): HA 5.447 5.447 5.283 0.164 RESID 27 (Y): CA 54.751 54.751 57.343 -2.592 RESID 27 (Y): CB 37.913 37.913 41.570 -3.657 RESID 27 (Y): H 7.474 7.474 7.544 -0.070 RESID 28 (G): CA 44.321 44.321 45.662 -1.341 RESID 28 (G): H 8.310 8.310 8.735 -0.425 RESID 29 (I): HA 4.770 4.770 4.859 -0.089 RESID 29 (I): CA 56.281 56.281 56.847 -0.566 RESID 29 (I): CB 38.587 38.587 40.177 -1.590 RESID 29 (I): H 8.697 8.697 8.662 0.035 RESID 30 (C): HA 5.218 5.218 5.204 0.014 RESID 30 (C): CA 52.816 52.816 59.210 -6.394 RESID 30 (C): CB 39.043 39.043 25.223 13.820 RESID 30 (C): H 8.168 8.168 8.214 -0.046 RESID 31 (Y): HA 4.971 4.971 4.764 0.207 RESID 31 (Y): CA 54.814 54.814 55.703 -0.889 RESID 31 (Y): CB 40.621 40.621 42.299 -1.678 RESID 31 (Y): H 9.356 9.356 9.289 0.067 RESID 32 (I): HA 4.413 4.413 4.296 0.117 RESID 32 (I): CA 58.090 58.090 59.651 -1.561 RESID 32 (I): CB 36.866 36.866 39.151 -2.285 RESID 32 (I): H 8.076 8.076 8.493 -0.417 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.051 ----- -0.309 RESID 4 (E): ----- -0.173 ----- -2.921 -5.556 0.038 RESID 5 (G): ----- ----- ----- -2.219 ----- 0.830 RESID 6 (E): ----- 0.068 ----- -2.537 -4.966 0.312 RESID 7 (Q): ----- -0.213 ----- -1.858 -2.060 0.097 RESID 8 (C): ----- 0.208 ----- -5.094 16.989 -0.493 RESID 9 (D): ----- 0.282 ----- -3.152 -6.919 -1.060 RESID 10 (V): ----- -0.835 ----- 1.062 -1.806 0.826 RESID 11 (E): ----- -0.149 ----- -3.765 -4.536 -0.615 RESID 12 (F): ----- 0.212 ----- -2.776 -2.035 -0.971 RESID 13 (N): ----- 0.018 ----- -0.726 -2.914 0.308 RESID 14 (P): ----- -0.635 ----- -2.159 -3.690 ----- RESID 15 (C): ----- -0.017 ----- -6.933 14.585 -1.117 RESID 16 (C): ----- 0.409 ----- -11.385 9.949 -0.067 RESID 17 (P): ----- 0.288 ----- -2.769 -2.695 ----- RESID 18 (P): ----- 0.364 ----- -1.889 -1.177 ----- RESID 19 (L): ----- -0.417 ----- 0.518 -5.589 0.802 RESID 20 (T): ----- -0.053 ----- -3.057 -2.676 0.174 RESID 21 (C): ----- -0.293 ----- -5.806 10.637 -0.975 RESID 22 (I): ----- -0.052 ----- -3.913 -2.478 -0.437 RESID 23 (P): ----- 0.206 ----- -2.583 -0.723 ----- RESID 24 (G): ----- ----- ----- -0.609 ----- -0.199 RESID 25 (D): ----- 0.259 ----- -4.441 -5.642 -0.127 RESID 26 (P): ----- -0.111 ----- -2.482 -0.929 ----- RESID 27 (Y): ----- 0.164 ----- -2.592 -3.657 -0.070 RESID 28 (G): ----- ----- ----- -1.341 ----- -0.425 RESID 29 (I): ----- -0.089 ----- -0.566 -1.590 0.035 RESID 30 (C): ----- 0.014 ----- -6.394 13.820 -0.046 RESID 31 (Y): ----- 0.207 ----- -0.889 -1.678 0.067 RESID 32 (I): ----- 0.117 ----- -1.561 -2.285 -0.417 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 35 Average Difference: 0.041 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.826 ppm Count: 31 Average Difference: 2.988 +/- 2.430 ppm DATA CS_STAT_INFO CB RMS: 6.617 ppm Count: 27 Average Difference: 0.100 +/- 6.742 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 25 Average Difference: 0.154 +/- 0.550 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.417 0.184 RESID 2 (P): CA 59.993 59.993 62.967 -2.974 RESID 2 (P): CB 30.244 30.244 33.077 -2.833 RESID 3 (G): CA 39.400 39.400 44.345 -4.945 RESID 3 (G): H 7.940 7.940 7.697 0.243 RESID 4 (E): HA 3.711 3.711 3.840 -0.129 RESID 4 (E): CA 54.640 54.640 57.858 -3.218 RESID 4 (E): CB 24.145 24.145 29.503 -5.359 RESID 4 (E): H 8.371 8.371 8.364 0.007 RESID 5 (G): CA 42.803 42.803 44.918 -2.115 RESID 5 (G): H 9.308 9.308 8.514 0.794 RESID 6 (E): HA 4.579 4.579 4.591 -0.012 RESID 6 (E): CA 51.761 51.761 54.110 -2.349 RESID 6 (E): CB 28.055 28.055 32.662 -4.607 RESID 6 (E): H 7.895 7.895 7.625 0.270 RESID 7 (Q): HA 4.834 4.834 5.035 -0.201 RESID 7 (Q): CA 54.005 54.005 55.793 -1.788 RESID 7 (Q): CB 27.599 27.599 29.687 -2.088 RESID 7 (Q): H 8.508 8.508 8.507 0.001 RESID 8 (C): HA 5.190 5.190 4.967 0.223 RESID 8 (C): CA 50.825 50.825 56.513 -5.688 RESID 8 (C): CB 48.493 48.493 31.115 17.378 RESID 8 (C): H 8.554 8.554 8.877 -0.323 RESID 9 (D): HA 5.262 5.262 5.211 0.051 RESID 9 (D): CA 49.421 49.421 52.545 -3.124 RESID 9 (D): CB 37.917 37.917 45.048 -7.131 RESID 9 (D): H 7.836 7.836 8.984 -1.148 RESID 10 (V): HA 3.610 3.610 4.420 -0.810 RESID 10 (V): CA 63.189 63.189 61.977 1.212 RESID 10 (V): CB 29.284 29.284 30.854 -1.570 RESID 10 (V): H 8.708 8.708 7.872 0.836 RESID 11 (E): HA 4.236 4.236 4.372 -0.136 RESID 11 (E): CA 54.259 54.259 57.696 -3.437 RESID 11 (E): CB 26.461 26.461 31.277 -4.816 RESID 11 (E): H 7.335 7.335 8.013 -0.678 RESID 12 (F): HA 4.802 4.802 4.615 0.187 RESID 12 (F): CA 55.782 55.782 58.505 -2.723 RESID 12 (F): CB 39.222 39.222 40.991 -1.769 RESID 12 (F): H 6.967 6.967 7.879 -0.912 RESID 13 (N): HA 5.260 5.260 5.213 0.047 RESID 13 (N): CA 48.898 48.898 49.843 -0.945 RESID 13 (N): CB 36.212 36.212 39.002 -2.789 RESID 13 (N): H 8.563 8.563 8.160 0.403 RESID 14 (P): HA 4.148 4.148 4.736 -0.588 RESID 14 (P): CA 60.041 60.041 62.263 -2.222 RESID 14 (P): CB 29.383 29.383 32.739 -3.356 RESID 15 (C): HA 4.416 4.416 4.431 -0.015 RESID 15 (C): CA 53.244 53.244 60.550 -7.306 RESID 15 (C): CB 40.066 40.066 25.587 14.479 RESID 15 (C): H 7.274 7.274 8.407 -1.133 RESID 16 (C): HA 4.819 4.819 4.373 0.446 RESID 16 (C): CA 49.651 49.651 60.799 -11.148 RESID 16 (C): CB 35.224 35.224 25.437 9.787 RESID 16 (C): H 8.778 8.778 8.625 0.153 RESID 17 (P): HA 4.929 4.929 4.580 0.349 RESID 17 (P): CA 58.859 58.859 61.378 -2.519 RESID 17 (P): CB 28.059 28.059 30.808 -2.748 RESID 18 (P): HA 4.798 4.798 4.437 0.361 RESID 18 (P): CA 61.040 61.040 62.925 -1.885 RESID 18 (P): CB 28.721 28.721 29.978 -1.257 RESID 19 (L): HA 4.368 4.368 4.689 -0.321 RESID 19 (L): CA 53.855 53.855 53.619 0.236 RESID 19 (L): CB 39.047 39.047 44.184 -5.137 RESID 19 (L): H 8.766 8.766 7.808 0.959 RESID 20 (T): HA 4.514 4.514 4.552 -0.038 RESID 20 (T): CA 58.312 58.312 61.725 -3.413 RESID 20 (T): CB 68.281 68.281 70.911 -2.630 RESID 20 (T): H 8.856 8.856 8.616 0.240 RESID 21 (C): HA 4.712 4.712 5.025 -0.313 RESID 21 (C): CA 52.340 52.340 57.990 -5.650 RESID 21 (C): CB 37.187 37.187 26.410 10.777 RESID 21 (C): H 7.983 7.983 8.955 -0.972 RESID 22 (I): HA 4.664 4.664 4.715 -0.051 RESID 22 (I): CA 54.711 54.711 58.627 -3.916 RESID 22 (I): CB 38.230 38.230 40.758 -2.528 RESID 22 (I): H 8.818 8.818 9.227 -0.409 RESID 23 (P): HA 4.611 4.611 4.381 0.230 RESID 23 (P): CA 61.786 61.786 64.253 -2.467 RESID 23 (P): CB 31.453 31.453 32.327 -0.874 RESID 24 (G): CA 44.520 44.520 45.166 -0.646 RESID 24 (G): H 7.877 7.877 8.089 -0.212 RESID 25 (D): HA 5.107 5.107 4.847 0.260 RESID 25 (D): CA 48.128 48.128 52.607 -4.479 RESID 25 (D): CB 35.895 35.895 41.503 -5.608 RESID 25 (D): H 7.734 7.734 7.891 -0.157 RESID 26 (P): HA 4.297 4.297 4.437 -0.140 RESID 26 (P): CA 60.929 60.929 63.469 -2.540 RESID 26 (P): CB 31.695 31.695 32.271 -0.576 RESID 27 (Y): HA 5.447 5.447 5.162 0.285 RESID 27 (Y): CA 54.751 54.751 57.569 -2.818 RESID 27 (Y): CB 37.913 37.913 41.178 -3.265 RESID 27 (Y): H 7.474 7.474 7.825 -0.351 RESID 28 (G): CA 44.321 44.321 45.689 -1.368 RESID 28 (G): H 8.310 8.310 8.703 -0.393 RESID 29 (I): HA 4.770 4.770 4.850 -0.080 RESID 29 (I): CA 56.281 56.281 56.965 -0.684 RESID 29 (I): CB 38.587 38.587 40.797 -2.210 RESID 29 (I): H 8.697 8.697 8.712 -0.015 RESID 30 (C): HA 5.218 5.218 5.060 0.158 RESID 30 (C): CA 52.816 52.816 58.720 -5.904 RESID 30 (C): CB 39.043 39.043 25.392 13.651 RESID 30 (C): H 8.168 8.168 8.118 0.050 RESID 31 (Y): HA 4.971 4.971 4.771 0.200 RESID 31 (Y): CA 54.814 54.814 55.651 -0.837 RESID 31 (Y): CB 40.621 40.621 42.498 -1.877 RESID 31 (Y): H 9.356 9.356 9.329 0.027 RESID 32 (I): HA 4.413 4.413 4.303 0.110 RESID 32 (I): CA 58.090 58.090 59.504 -1.414 RESID 32 (I): CB 36.866 36.866 39.350 -2.484 RESID 32 (I): H 8.076 8.076 8.489 -0.413 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.945 ----- 0.243 RESID 4 (E): ----- -0.129 ----- -3.218 -5.359 0.007 RESID 5 (G): ----- ----- ----- -2.115 ----- 0.794 RESID 6 (E): ----- -0.012 ----- -2.349 -4.607 0.270 RESID 7 (Q): ----- -0.201 ----- -1.788 -2.088 0.001 RESID 8 (C): ----- 0.223 ----- -5.688 17.378 -0.323 RESID 9 (D): ----- 0.051 ----- -3.124 -7.131 -1.148 RESID 10 (V): ----- -0.810 ----- 1.212 -1.570 0.836 RESID 11 (E): ----- -0.136 ----- -3.437 -4.816 -0.678 RESID 12 (F): ----- 0.187 ----- -2.723 -1.769 -0.912 RESID 13 (N): ----- 0.047 ----- -0.945 -2.789 0.403 RESID 14 (P): ----- -0.588 ----- -2.222 -3.356 ----- RESID 15 (C): ----- -0.015 ----- -7.306 14.479 -1.133 RESID 16 (C): ----- 0.446 ----- -11.148 9.787 0.153 RESID 17 (P): ----- 0.349 ----- -2.519 -2.748 ----- RESID 18 (P): ----- 0.361 ----- -1.885 -1.257 ----- RESID 19 (L): ----- -0.321 ----- 0.236 -5.137 0.959 RESID 20 (T): ----- -0.038 ----- -3.413 -2.630 0.240 RESID 21 (C): ----- -0.313 ----- -5.650 10.777 -0.972 RESID 22 (I): ----- -0.051 ----- -3.916 -2.528 -0.409 RESID 23 (P): ----- 0.230 ----- -2.467 -0.874 ----- RESID 24 (G): ----- ----- ----- -0.646 ----- -0.212 RESID 25 (D): ----- 0.260 ----- -4.479 -5.608 -0.157 RESID 26 (P): ----- -0.140 ----- -2.540 -0.576 ----- RESID 27 (Y): ----- 0.285 ----- -2.818 -3.265 -0.351 RESID 28 (G): ----- ----- ----- -1.368 ----- -0.393 RESID 29 (I): ----- -0.080 ----- -0.684 -2.210 -0.015 RESID 30 (C): ----- 0.158 ----- -5.904 13.651 0.050 RESID 31 (Y): ----- 0.200 ----- -0.837 -1.877 0.027 RESID 32 (I): ----- 0.110 ----- -1.414 -2.484 -0.413 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 35 Average Difference: 0.029 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.822 ppm Count: 31 Average Difference: 3.002 +/- 2.404 ppm DATA CS_STAT_INFO CB RMS: 6.604 ppm Count: 27 Average Difference: 0.053 +/- 6.730 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 25 Average Difference: 0.125 +/- 0.572 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.723 -0.122 RESID 2 (P): CA 59.993 59.993 62.821 -2.828 RESID 2 (P): CB 30.244 30.244 33.291 -3.046 RESID 3 (G): CA 39.400 39.400 44.473 -5.073 RESID 3 (G): H 7.940 7.940 8.163 -0.223 RESID 4 (E): HA 3.711 3.711 3.888 -0.177 RESID 4 (E): CA 54.640 54.640 57.577 -2.937 RESID 4 (E): CB 24.145 24.145 29.704 -5.559 RESID 4 (E): H 8.371 8.371 8.335 0.036 RESID 5 (G): CA 42.803 42.803 44.978 -2.175 RESID 5 (G): H 9.308 9.308 8.495 0.813 RESID 6 (E): HA 4.579 4.579 4.504 0.075 RESID 6 (E): CA 51.761 51.761 54.152 -2.391 RESID 6 (E): CB 28.055 28.055 32.692 -4.637 RESID 6 (E): H 7.895 7.895 7.614 0.281 RESID 7 (Q): HA 4.834 4.834 5.081 -0.247 RESID 7 (Q): CA 54.005 54.005 55.738 -1.733 RESID 7 (Q): CB 27.599 27.599 29.835 -2.236 RESID 7 (Q): H 8.508 8.508 8.369 0.139 RESID 8 (C): HA 5.190 5.190 5.105 0.085 RESID 8 (C): CA 50.825 50.825 55.932 -5.107 RESID 8 (C): CB 48.493 48.493 31.547 16.946 RESID 8 (C): H 8.554 8.554 9.096 -0.542 RESID 9 (D): HA 5.262 5.262 5.134 0.128 RESID 9 (D): CA 49.421 49.421 52.570 -3.149 RESID 9 (D): CB 37.917 37.917 43.411 -5.494 RESID 9 (D): H 7.836 7.836 8.900 -1.064 RESID 10 (V): HA 3.610 3.610 4.049 -0.439 RESID 10 (V): CA 63.189 63.189 63.311 -0.122 RESID 10 (V): CB 29.284 29.284 31.564 -2.280 RESID 10 (V): H 8.708 8.708 7.753 0.955 RESID 11 (E): HA 4.236 4.236 4.265 -0.029 RESID 11 (E): CA 54.259 54.259 58.558 -4.299 RESID 11 (E): CB 26.461 26.461 30.304 -3.843 RESID 11 (E): H 7.335 7.335 7.900 -0.565 RESID 12 (F): HA 4.802 4.802 4.607 0.195 RESID 12 (F): CA 55.782 55.782 58.458 -2.676 RESID 12 (F): CB 39.222 39.222 41.868 -2.646 RESID 12 (F): H 6.967 6.967 7.784 -0.817 RESID 13 (N): HA 5.260 5.260 5.263 -0.003 RESID 13 (N): CA 48.898 48.898 49.605 -0.708 RESID 13 (N): CB 36.212 36.212 39.360 -3.148 RESID 13 (N): H 8.563 8.563 8.360 0.203 RESID 14 (P): HA 4.148 4.148 4.696 -0.548 RESID 14 (P): CA 60.041 60.041 62.231 -2.190 RESID 14 (P): CB 29.383 29.383 33.018 -3.635 RESID 15 (C): HA 4.416 4.416 4.431 -0.015 RESID 15 (C): CA 53.244 53.244 60.204 -6.960 RESID 15 (C): CB 40.066 40.066 25.442 14.624 RESID 15 (C): H 7.274 7.274 8.377 -1.103 RESID 16 (C): HA 4.819 4.819 4.434 0.385 RESID 16 (C): CA 49.651 49.651 61.002 -11.351 RESID 16 (C): CB 35.224 35.224 25.303 9.921 RESID 16 (C): H 8.778 8.778 8.844 -0.066 RESID 17 (P): HA 4.929 4.929 4.632 0.297 RESID 17 (P): CA 58.859 58.859 61.689 -2.830 RESID 17 (P): CB 28.059 28.059 30.736 -2.677 RESID 18 (P): HA 4.798 4.798 4.436 0.362 RESID 18 (P): CA 61.040 61.040 62.942 -1.902 RESID 18 (P): CB 28.721 28.721 29.980 -1.259 RESID 19 (L): HA 4.368 4.368 4.787 -0.419 RESID 19 (L): CA 53.855 53.855 53.498 0.357 RESID 19 (L): CB 39.047 39.047 44.471 -5.424 RESID 19 (L): H 8.766 8.766 7.905 0.861 RESID 20 (T): HA 4.514 4.514 4.553 -0.039 RESID 20 (T): CA 58.312 58.312 61.658 -3.346 RESID 20 (T): CB 68.281 68.281 71.061 -2.780 RESID 20 (T): H 8.856 8.856 8.607 0.249 RESID 21 (C): HA 4.712 4.712 5.038 -0.326 RESID 21 (C): CA 52.340 52.340 58.017 -5.677 RESID 21 (C): CB 37.187 37.187 26.429 10.758 RESID 21 (C): H 7.983 7.983 8.955 -0.972 RESID 22 (I): HA 4.664 4.664 4.647 0.017 RESID 22 (I): CA 54.711 54.711 58.756 -4.045 RESID 22 (I): CB 38.230 38.230 40.474 -2.244 RESID 22 (I): H 8.818 8.818 9.268 -0.450 RESID 23 (P): HA 4.611 4.611 4.393 0.218 RESID 23 (P): CA 61.786 61.786 64.382 -2.596 RESID 23 (P): CB 31.453 31.453 32.147 -0.694 RESID 24 (G): CA 44.520 44.520 45.267 -0.746 RESID 24 (G): H 7.877 7.877 8.135 -0.258 RESID 25 (D): HA 5.107 5.107 4.956 0.151 RESID 25 (D): CA 48.128 48.128 52.459 -4.331 RESID 25 (D): CB 35.895 35.895 41.347 -5.452 RESID 25 (D): H 7.734 7.734 7.741 -0.007 RESID 26 (P): HA 4.297 4.297 4.424 -0.127 RESID 26 (P): CA 60.929 60.929 63.149 -2.220 RESID 26 (P): CB 31.695 31.695 32.296 -0.601 RESID 27 (Y): HA 5.447 5.447 5.270 0.177 RESID 27 (Y): CA 54.751 54.751 57.176 -2.425 RESID 27 (Y): CB 37.913 37.913 41.400 -3.486 RESID 27 (Y): H 7.474 7.474 7.794 -0.320 RESID 28 (G): CA 44.321 44.321 45.670 -1.349 RESID 28 (G): H 8.310 8.310 8.742 -0.432 RESID 29 (I): HA 4.770 4.770 4.855 -0.085 RESID 29 (I): CA 56.281 56.281 56.800 -0.519 RESID 29 (I): CB 38.587 38.587 40.142 -1.555 RESID 29 (I): H 8.697 8.697 8.640 0.057 RESID 30 (C): HA 5.218 5.218 5.193 0.025 RESID 30 (C): CA 52.816 52.816 59.174 -6.358 RESID 30 (C): CB 39.043 39.043 25.219 13.824 RESID 30 (C): H 8.168 8.168 8.197 -0.029 RESID 31 (Y): HA 4.971 4.971 4.758 0.213 RESID 31 (Y): CA 54.814 54.814 55.698 -0.884 RESID 31 (Y): CB 40.621 40.621 42.320 -1.699 RESID 31 (Y): H 9.356 9.356 9.309 0.047 RESID 32 (I): HA 4.413 4.413 4.336 0.077 RESID 32 (I): CA 58.090 58.090 59.569 -1.479 RESID 32 (I): CB 36.866 36.866 39.053 -2.187 RESID 32 (I): H 8.076 8.076 8.496 -0.420 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.073 ----- -0.223 RESID 4 (E): ----- -0.177 ----- -2.937 -5.559 0.036 RESID 5 (G): ----- ----- ----- -2.175 ----- 0.813 RESID 6 (E): ----- 0.075 ----- -2.391 -4.637 0.281 RESID 7 (Q): ----- -0.247 ----- -1.733 -2.236 0.139 RESID 8 (C): ----- 0.085 ----- -5.107 16.946 -0.542 RESID 9 (D): ----- 0.128 ----- -3.149 -5.494 -1.064 RESID 10 (V): ----- -0.439 ----- -0.122 -2.280 0.955 RESID 11 (E): ----- -0.029 ----- -4.299 -3.843 -0.565 RESID 12 (F): ----- 0.195 ----- -2.676 -2.646 -0.817 RESID 13 (N): ----- -0.003 ----- -0.708 -3.148 0.203 RESID 14 (P): ----- -0.548 ----- -2.190 -3.635 ----- RESID 15 (C): ----- -0.015 ----- -6.960 14.624 -1.103 RESID 16 (C): ----- 0.385 ----- -11.351 9.921 -0.066 RESID 17 (P): ----- 0.297 ----- -2.830 -2.677 ----- RESID 18 (P): ----- 0.362 ----- -1.902 -1.259 ----- RESID 19 (L): ----- -0.419 ----- 0.357 -5.424 0.861 RESID 20 (T): ----- -0.039 ----- -3.346 -2.780 0.249 RESID 21 (C): ----- -0.326 ----- -5.677 10.758 -0.972 RESID 22 (I): ----- 0.017 ----- -4.045 -2.244 -0.450 RESID 23 (P): ----- 0.218 ----- -2.596 -0.694 ----- RESID 24 (G): ----- ----- ----- -0.746 ----- -0.258 RESID 25 (D): ----- 0.151 ----- -4.331 -5.452 -0.007 RESID 26 (P): ----- -0.127 ----- -2.220 -0.601 ----- RESID 27 (Y): ----- 0.177 ----- -2.425 -3.486 -0.320 RESID 28 (G): ----- ----- ----- -1.349 ----- -0.432 RESID 29 (I): ----- -0.085 ----- -0.519 -1.555 0.057 RESID 30 (C): ----- 0.025 ----- -6.358 13.824 -0.029 RESID 31 (Y): ----- 0.213 ----- -0.884 -1.699 0.047 RESID 32 (I): ----- 0.077 ----- -1.479 -2.187 -0.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 35 Average Difference: 0.037 +/- 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: 3.827 ppm Count: 31 Average Difference: 3.034 +/- 2.371 ppm DATA CS_STAT_INFO CB RMS: 6.546 ppm Count: 27 Average Difference: 0.019 +/- 6.671 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 25 Average Difference: 0.145 +/- 0.554 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.700 -0.099 RESID 2 (P): CA 59.993 59.993 62.744 -2.751 RESID 2 (P): CB 30.244 30.244 33.178 -2.934 RESID 3 (G): CA 39.400 39.400 44.743 -5.343 RESID 3 (G): H 7.940 7.940 7.977 -0.037 RESID 4 (E): HA 3.711 3.711 3.855 -0.144 RESID 4 (E): CA 54.640 54.640 57.745 -3.105 RESID 4 (E): CB 24.145 24.145 29.550 -5.405 RESID 4 (E): H 8.371 8.371 8.356 0.015 RESID 5 (G): CA 42.803 42.803 44.885 -2.082 RESID 5 (G): H 9.308 9.308 8.486 0.822 RESID 6 (E): HA 4.579 4.579 4.548 0.031 RESID 6 (E): CA 51.761 51.761 54.121 -2.360 RESID 6 (E): CB 28.055 28.055 31.927 -3.872 RESID 6 (E): H 7.895 7.895 7.655 0.240 RESID 7 (Q): HA 4.834 4.834 4.786 0.048 RESID 7 (Q): CA 54.005 54.005 55.275 -1.270 RESID 7 (Q): CB 27.599 27.599 30.081 -2.482 RESID 7 (Q): H 8.508 8.508 8.466 0.042 RESID 8 (C): HA 5.190 5.190 4.972 0.218 RESID 8 (C): CA 50.825 50.825 56.858 -6.033 RESID 8 (C): CB 48.493 48.493 31.044 17.449 RESID 8 (C): H 8.554 8.554 8.943 -0.389 RESID 9 (D): HA 5.262 5.262 5.165 0.097 RESID 9 (D): CA 49.421 49.421 53.166 -3.745 RESID 9 (D): CB 37.917 37.917 43.867 -5.950 RESID 9 (D): H 7.836 7.836 8.954 -1.118 RESID 10 (V): HA 3.610 3.610 4.139 -0.529 RESID 10 (V): CA 63.189 63.189 63.059 0.131 RESID 10 (V): CB 29.284 29.284 31.519 -2.235 RESID 10 (V): H 8.708 8.708 7.843 0.865 RESID 11 (E): HA 4.236 4.236 4.339 -0.103 RESID 11 (E): CA 54.259 54.259 57.297 -3.038 RESID 11 (E): CB 26.461 26.461 30.444 -3.983 RESID 11 (E): H 7.335 7.335 7.900 -0.565 RESID 12 (F): HA 4.802 4.802 4.847 -0.045 RESID 12 (F): CA 55.782 55.782 58.451 -2.669 RESID 12 (F): CB 39.222 39.222 40.756 -1.534 RESID 12 (F): H 6.967 6.967 8.052 -1.085 RESID 13 (N): HA 5.260 5.260 5.153 0.107 RESID 13 (N): CA 48.898 48.898 50.421 -1.523 RESID 13 (N): CB 36.212 36.212 39.092 -2.880 RESID 13 (N): H 8.563 8.563 8.217 0.346 RESID 14 (P): HA 4.148 4.148 4.660 -0.512 RESID 14 (P): CA 60.041 60.041 62.312 -2.271 RESID 14 (P): CB 29.383 29.383 32.649 -3.266 RESID 15 (C): HA 4.416 4.416 4.444 -0.028 RESID 15 (C): CA 53.244 53.244 59.982 -6.738 RESID 15 (C): CB 40.066 40.066 25.368 14.698 RESID 15 (C): H 7.274 7.274 8.393 -1.119 RESID 16 (C): HA 4.819 4.819 4.456 0.363 RESID 16 (C): CA 49.651 49.651 60.956 -11.305 RESID 16 (C): CB 35.224 35.224 25.289 9.935 RESID 16 (C): H 8.778 8.778 8.870 -0.092 RESID 17 (P): HA 4.929 4.929 4.667 0.262 RESID 17 (P): CA 58.859 58.859 61.491 -2.632 RESID 17 (P): CB 28.059 28.059 30.765 -2.706 RESID 18 (P): HA 4.798 4.798 4.423 0.375 RESID 18 (P): CA 61.040 61.040 63.054 -2.014 RESID 18 (P): CB 28.721 28.721 29.787 -1.066 RESID 19 (L): HA 4.368 4.368 4.562 -0.194 RESID 19 (L): CA 53.855 53.855 53.144 0.711 RESID 19 (L): CB 39.047 39.047 44.898 -5.851 RESID 19 (L): H 8.766 8.766 8.087 0.679 RESID 20 (T): HA 4.514 4.514 4.588 -0.074 RESID 20 (T): CA 58.312 58.312 61.371 -3.059 RESID 20 (T): CB 68.281 68.281 71.097 -2.816 RESID 20 (T): H 8.856 8.856 8.833 0.023 RESID 21 (C): HA 4.712 4.712 5.315 -0.603 RESID 21 (C): CA 52.340 52.340 58.009 -5.669 RESID 21 (C): CB 37.187 37.187 26.774 10.413 RESID 21 (C): H 7.983 7.983 8.953 -0.970 RESID 22 (I): HA 4.664 4.664 4.692 -0.028 RESID 22 (I): CA 54.711 54.711 58.647 -3.936 RESID 22 (I): CB 38.230 38.230 40.763 -2.533 RESID 22 (I): H 8.818 8.818 9.210 -0.392 RESID 23 (P): HA 4.611 4.611 4.386 0.225 RESID 23 (P): CA 61.786 61.786 64.132 -2.346 RESID 23 (P): CB 31.453 31.453 32.226 -0.773 RESID 24 (G): CA 44.520 44.520 45.207 -0.687 RESID 24 (G): H 7.877 7.877 8.196 -0.319 RESID 25 (D): HA 5.107 5.107 4.827 0.280 RESID 25 (D): CA 48.128 48.128 52.868 -4.740 RESID 25 (D): CB 35.895 35.895 41.221 -5.326 RESID 25 (D): H 7.734 7.734 7.772 -0.038 RESID 26 (P): HA 4.297 4.297 4.352 -0.055 RESID 26 (P): CA 60.929 60.929 63.151 -2.222 RESID 26 (P): CB 31.695 31.695 32.216 -0.521 RESID 27 (Y): HA 5.447 5.447 4.979 0.468 RESID 27 (Y): CA 54.751 54.751 57.714 -2.963 RESID 27 (Y): CB 37.913 37.913 40.389 -2.477 RESID 27 (Y): H 7.474 7.474 7.611 -0.137 RESID 28 (G): CA 44.321 44.321 45.134 -0.813 RESID 28 (G): H 8.310 8.310 9.125 -0.815 RESID 29 (I): HA 4.770 4.770 4.773 -0.003 RESID 29 (I): CA 56.281 56.281 57.212 -0.931 RESID 29 (I): CB 38.587 38.587 41.447 -2.860 RESID 29 (I): H 8.697 8.697 8.342 0.355 RESID 30 (C): HA 5.218 5.218 4.965 0.253 RESID 30 (C): CA 52.816 52.816 59.170 -6.354 RESID 30 (C): CB 39.043 39.043 25.088 13.954 RESID 30 (C): H 8.168 8.168 8.252 -0.084 RESID 31 (Y): HA 4.971 4.971 4.772 0.199 RESID 31 (Y): CA 54.814 54.814 55.720 -0.906 RESID 31 (Y): CB 40.621 40.621 42.168 -1.547 RESID 31 (Y): H 9.356 9.356 9.309 0.047 RESID 32 (I): HA 4.413 4.413 4.306 0.107 RESID 32 (I): CA 58.090 58.090 59.681 -1.591 RESID 32 (I): CB 36.866 36.866 39.071 -2.205 RESID 32 (I): H 8.076 8.076 8.507 -0.431 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.343 ----- -0.037 RESID 4 (E): ----- -0.144 ----- -3.105 -5.405 0.015 RESID 5 (G): ----- ----- ----- -2.082 ----- 0.822 RESID 6 (E): ----- 0.031 ----- -2.360 -3.872 0.240 RESID 7 (Q): ----- 0.048 ----- -1.270 -2.482 0.042 RESID 8 (C): ----- 0.218 ----- -6.033 17.449 -0.389 RESID 9 (D): ----- 0.097 ----- -3.745 -5.950 -1.118 RESID 10 (V): ----- -0.529 ----- 0.131 -2.235 0.865 RESID 11 (E): ----- -0.103 ----- -3.038 -3.983 -0.565 RESID 12 (F): ----- -0.045 ----- -2.669 -1.534 -1.085 RESID 13 (N): ----- 0.107 ----- -1.523 -2.880 0.346 RESID 14 (P): ----- -0.512 ----- -2.271 -3.266 ----- RESID 15 (C): ----- -0.028 ----- -6.738 14.698 -1.119 RESID 16 (C): ----- 0.363 ----- -11.305 9.935 -0.092 RESID 17 (P): ----- 0.262 ----- -2.632 -2.706 ----- RESID 18 (P): ----- 0.375 ----- -2.014 -1.066 ----- RESID 19 (L): ----- -0.194 ----- 0.711 -5.851 0.679 RESID 20 (T): ----- -0.074 ----- -3.059 -2.816 0.023 RESID 21 (C): ----- -0.603 ----- -5.669 10.413 -0.970 RESID 22 (I): ----- -0.028 ----- -3.936 -2.533 -0.392 RESID 23 (P): ----- 0.225 ----- -2.346 -0.773 ----- RESID 24 (G): ----- ----- ----- -0.687 ----- -0.319 RESID 25 (D): ----- 0.280 ----- -4.740 -5.326 -0.038 RESID 26 (P): ----- -0.055 ----- -2.222 -0.521 ----- RESID 27 (Y): ----- 0.468 ----- -2.963 -2.477 -0.137 RESID 28 (G): ----- ----- ----- -0.813 ----- -0.815 RESID 29 (I): ----- -0.003 ----- -0.931 -2.860 0.355 RESID 30 (C): ----- 0.253 ----- -6.354 13.954 -0.084 RESID 31 (Y): ----- 0.199 ----- -0.906 -1.547 0.047 RESID 32 (I): ----- 0.107 ----- -1.591 -2.205 -0.431 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 35 Average Difference: 0.023 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.855 ppm Count: 31 Average Difference: 3.040 +/- 2.409 ppm DATA CS_STAT_INFO CB RMS: 6.574 ppm Count: 27 Average Difference: -0.045 +/- 6.699 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 25 Average Difference: 0.166 +/- 0.568 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.419 0.182 RESID 2 (P): CA 59.993 59.993 62.977 -2.984 RESID 2 (P): CB 30.244 30.244 33.071 -2.827 RESID 3 (G): CA 39.400 39.400 44.556 -5.156 RESID 3 (G): H 7.940 7.940 8.069 -0.130 RESID 4 (E): HA 3.711 3.711 3.798 -0.087 RESID 4 (E): CA 54.640 54.640 58.033 -3.393 RESID 4 (E): CB 24.145 24.145 29.436 -5.291 RESID 4 (E): H 8.371 8.371 8.383 -0.012 RESID 5 (G): CA 42.803 42.803 44.839 -2.036 RESID 5 (G): H 9.308 9.308 8.412 0.896 RESID 6 (E): HA 4.579 4.579 4.513 0.066 RESID 6 (E): CA 51.761 51.761 54.629 -2.868 RESID 6 (E): CB 28.055 28.055 31.187 -3.132 RESID 6 (E): H 7.895 7.895 7.682 0.213 RESID 7 (Q): HA 4.834 4.834 4.914 -0.080 RESID 7 (Q): CA 54.005 54.005 55.037 -1.032 RESID 7 (Q): CB 27.599 27.599 30.383 -2.784 RESID 7 (Q): H 8.508 8.508 8.519 -0.011 RESID 8 (C): HA 5.190 5.190 4.986 0.204 RESID 8 (C): CA 50.825 50.825 57.144 -6.319 RESID 8 (C): CB 48.493 48.493 31.219 17.274 RESID 8 (C): H 8.554 8.554 8.934 -0.380 RESID 9 (D): HA 5.262 5.262 5.256 0.006 RESID 9 (D): CA 49.421 49.421 52.492 -3.071 RESID 9 (D): CB 37.917 37.917 45.125 -7.208 RESID 9 (D): H 7.836 7.836 8.958 -1.122 RESID 10 (V): HA 3.610 3.610 4.379 -0.769 RESID 10 (V): CA 63.189 63.189 62.457 0.732 RESID 10 (V): CB 29.284 29.284 31.587 -2.303 RESID 10 (V): H 8.708 8.708 7.863 0.845 RESID 11 (E): HA 4.236 4.236 4.324 -0.088 RESID 11 (E): CA 54.259 54.259 58.014 -3.756 RESID 11 (E): CB 26.461 26.461 30.796 -4.335 RESID 11 (E): H 7.335 7.335 8.004 -0.669 RESID 12 (F): HA 4.802 4.802 4.591 0.211 RESID 12 (F): CA 55.782 55.782 58.492 -2.711 RESID 12 (F): CB 39.222 39.222 41.043 -1.821 RESID 12 (F): H 6.967 6.967 8.064 -1.097 RESID 13 (N): HA 5.260 5.260 5.224 0.036 RESID 13 (N): CA 48.898 48.898 49.588 -0.690 RESID 13 (N): CB 36.212 36.212 39.056 -2.844 RESID 13 (N): H 8.563 8.563 8.282 0.281 RESID 14 (P): HA 4.148 4.148 4.799 -0.651 RESID 14 (P): CA 60.041 60.041 62.204 -2.163 RESID 14 (P): CB 29.383 29.383 33.177 -3.794 RESID 15 (C): HA 4.416 4.416 4.444 -0.028 RESID 15 (C): CA 53.244 53.244 60.513 -7.269 RESID 15 (C): CB 40.066 40.066 25.736 14.330 RESID 15 (C): H 7.274 7.274 8.402 -1.128 RESID 16 (C): HA 4.819 4.819 4.370 0.449 RESID 16 (C): CA 49.651 49.651 60.816 -11.165 RESID 16 (C): CB 35.224 35.224 25.429 9.795 RESID 16 (C): H 8.778 8.778 8.629 0.149 RESID 17 (P): HA 4.929 4.929 4.581 0.348 RESID 17 (P): CA 58.859 58.859 61.376 -2.517 RESID 17 (P): CB 28.059 28.059 30.812 -2.753 RESID 18 (P): HA 4.798 4.798 4.446 0.352 RESID 18 (P): CA 61.040 61.040 62.893 -1.853 RESID 18 (P): CB 28.721 28.721 30.036 -1.315 RESID 19 (L): HA 4.368 4.368 4.780 -0.412 RESID 19 (L): CA 53.855 53.855 53.465 0.390 RESID 19 (L): CB 39.047 39.047 44.342 -5.295 RESID 19 (L): H 8.766 8.766 7.897 0.869 RESID 20 (T): HA 4.514 4.514 4.558 -0.044 RESID 20 (T): CA 58.312 58.312 61.503 -3.191 RESID 20 (T): CB 68.281 68.281 70.705 -2.424 RESID 20 (T): H 8.856 8.856 8.681 0.175 RESID 21 (C): HA 4.712 4.712 5.013 -0.301 RESID 21 (C): CA 52.340 52.340 58.083 -5.743 RESID 21 (C): CB 37.187 37.187 26.440 10.747 RESID 21 (C): H 7.983 7.983 8.987 -1.004 RESID 22 (I): HA 4.664 4.664 4.647 0.017 RESID 22 (I): CA 54.711 54.711 58.814 -4.103 RESID 22 (I): CB 38.230 38.230 40.662 -2.432 RESID 22 (I): H 8.818 8.818 9.329 -0.511 RESID 23 (P): HA 4.611 4.611 4.381 0.230 RESID 23 (P): CA 61.786 61.786 64.253 -2.467 RESID 23 (P): CB 31.453 31.453 32.312 -0.859 RESID 24 (G): CA 44.520 44.520 45.268 -0.748 RESID 24 (G): H 7.877 7.877 8.140 -0.263 RESID 25 (D): HA 5.107 5.107 4.957 0.150 RESID 25 (D): CA 48.128 48.128 52.543 -4.415 RESID 25 (D): CB 35.895 35.895 41.309 -5.414 RESID 25 (D): H 7.734 7.734 7.795 -0.061 RESID 26 (P): HA 4.297 4.297 4.446 -0.149 RESID 26 (P): CA 60.929 60.929 63.125 -2.196 RESID 26 (P): CB 31.695 31.695 32.321 -0.626 RESID 27 (Y): HA 5.447 5.447 5.250 0.197 RESID 27 (Y): CA 54.751 54.751 57.605 -2.854 RESID 27 (Y): CB 37.913 37.913 41.184 -3.271 RESID 27 (Y): H 7.474 7.474 7.830 -0.356 RESID 28 (G): CA 44.321 44.321 45.699 -1.378 RESID 28 (G): H 8.310 8.310 8.747 -0.437 RESID 29 (I): HA 4.770 4.770 4.780 -0.010 RESID 29 (I): CA 56.281 56.281 56.969 -0.688 RESID 29 (I): CB 38.587 38.587 40.809 -2.222 RESID 29 (I): H 8.697 8.697 8.724 -0.027 RESID 30 (C): HA 5.218 5.218 5.037 0.181 RESID 30 (C): CA 52.816 52.816 58.760 -5.944 RESID 30 (C): CB 39.043 39.043 25.375 13.668 RESID 30 (C): H 8.168 8.168 8.110 0.058 RESID 31 (Y): HA 4.971 4.971 4.775 0.196 RESID 31 (Y): CA 54.814 54.814 55.691 -0.877 RESID 31 (Y): CB 40.621 40.621 42.493 -1.872 RESID 31 (Y): H 9.356 9.356 9.357 -0.001 RESID 32 (I): HA 4.413 4.413 4.302 0.111 RESID 32 (I): CA 58.090 58.090 59.519 -1.429 RESID 32 (I): CB 36.866 36.866 39.356 -2.490 RESID 32 (I): H 8.076 8.076 8.494 -0.418 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.156 ----- -0.130 RESID 4 (E): ----- -0.087 ----- -3.393 -5.291 -0.012 RESID 5 (G): ----- ----- ----- -2.036 ----- 0.896 RESID 6 (E): ----- 0.066 ----- -2.868 -3.132 0.213 RESID 7 (Q): ----- -0.080 ----- -1.032 -2.784 -0.011 RESID 8 (C): ----- 0.204 ----- -6.319 17.274 -0.380 RESID 9 (D): ----- 0.006 ----- -3.071 -7.208 -1.122 RESID 10 (V): ----- -0.769 ----- 0.732 -2.303 0.845 RESID 11 (E): ----- -0.088 ----- -3.756 -4.335 -0.669 RESID 12 (F): ----- 0.211 ----- -2.711 -1.821 -1.097 RESID 13 (N): ----- 0.036 ----- -0.690 -2.844 0.281 RESID 14 (P): ----- -0.651 ----- -2.163 -3.794 ----- RESID 15 (C): ----- -0.028 ----- -7.269 14.330 -1.128 RESID 16 (C): ----- 0.449 ----- -11.165 9.795 0.149 RESID 17 (P): ----- 0.348 ----- -2.517 -2.753 ----- RESID 18 (P): ----- 0.352 ----- -1.853 -1.315 ----- RESID 19 (L): ----- -0.412 ----- 0.390 -5.295 0.869 RESID 20 (T): ----- -0.044 ----- -3.191 -2.424 0.175 RESID 21 (C): ----- -0.301 ----- -5.743 10.747 -1.004 RESID 22 (I): ----- 0.017 ----- -4.103 -2.432 -0.511 RESID 23 (P): ----- 0.230 ----- -2.467 -0.859 ----- RESID 24 (G): ----- ----- ----- -0.748 ----- -0.263 RESID 25 (D): ----- 0.150 ----- -4.415 -5.414 -0.061 RESID 26 (P): ----- -0.149 ----- -2.196 -0.626 ----- RESID 27 (Y): ----- 0.197 ----- -2.854 -3.271 -0.356 RESID 28 (G): ----- ----- ----- -1.378 ----- -0.437 RESID 29 (I): ----- -0.010 ----- -0.688 -2.222 -0.027 RESID 30 (C): ----- 0.181 ----- -5.944 13.668 0.058 RESID 31 (Y): ----- 0.196 ----- -0.877 -1.872 -0.001 RESID 32 (I): ----- 0.111 ----- -1.429 -2.490 -0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 35 Average Difference: 0.021 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.869 ppm Count: 31 Average Difference: 3.029 +/- 2.447 ppm DATA CS_STAT_INFO CB RMS: 6.561 ppm Count: 27 Average Difference: 0.056 +/- 6.686 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 25 Average Difference: 0.166 +/- 0.575 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.758 -0.157 RESID 2 (P): CA 59.993 59.993 62.812 -2.819 RESID 2 (P): CB 30.244 30.244 33.289 -3.045 RESID 3 (G): CA 39.400 39.400 44.443 -5.043 RESID 3 (G): H 7.940 7.940 8.157 -0.217 RESID 4 (E): HA 3.711 3.711 3.884 -0.173 RESID 4 (E): CA 54.640 54.640 57.566 -2.926 RESID 4 (E): CB 24.145 24.145 29.685 -5.540 RESID 4 (E): H 8.371 8.371 8.334 0.037 RESID 5 (G): CA 42.803 42.803 44.984 -2.181 RESID 5 (G): H 9.308 9.308 8.474 0.834 RESID 6 (E): HA 4.579 4.579 4.501 0.078 RESID 6 (E): CA 51.761 51.761 54.133 -2.372 RESID 6 (E): CB 28.055 28.055 32.703 -4.648 RESID 6 (E): H 7.895 7.895 7.606 0.289 RESID 7 (Q): HA 4.834 4.834 5.079 -0.245 RESID 7 (Q): CA 54.005 54.005 55.788 -1.783 RESID 7 (Q): CB 27.599 27.599 29.698 -2.099 RESID 7 (Q): H 8.508 8.508 8.363 0.145 RESID 8 (C): HA 5.190 5.190 5.054 0.136 RESID 8 (C): CA 50.825 50.825 55.840 -5.015 RESID 8 (C): CB 48.493 48.493 31.426 17.067 RESID 8 (C): H 8.554 8.554 9.060 -0.506 RESID 9 (D): HA 5.262 5.262 4.966 0.296 RESID 9 (D): CA 49.421 49.421 52.578 -3.157 RESID 9 (D): CB 37.917 37.917 44.803 -6.886 RESID 9 (D): H 7.836 7.836 8.904 -1.068 RESID 10 (V): HA 3.610 3.610 4.410 -0.799 RESID 10 (V): CA 63.189 63.189 61.958 1.231 RESID 10 (V): CB 29.284 29.284 30.863 -1.579 RESID 10 (V): H 8.708 8.708 7.848 0.860 RESID 11 (E): HA 4.236 4.236 4.366 -0.130 RESID 11 (E): CA 54.259 54.259 57.702 -3.443 RESID 11 (E): CB 26.461 26.461 31.292 -4.831 RESID 11 (E): H 7.335 7.335 7.956 -0.621 RESID 12 (F): HA 4.802 4.802 4.621 0.181 RESID 12 (F): CA 55.782 55.782 58.489 -2.707 RESID 12 (F): CB 39.222 39.222 41.087 -1.865 RESID 12 (F): H 6.967 6.967 7.907 -0.940 RESID 13 (N): HA 5.260 5.260 5.226 0.034 RESID 13 (N): CA 48.898 48.898 49.864 -0.966 RESID 13 (N): CB 36.212 36.212 39.072 -2.860 RESID 13 (N): H 8.563 8.563 8.142 0.421 RESID 14 (P): HA 4.148 4.148 4.704 -0.556 RESID 14 (P): CA 60.041 60.041 62.240 -2.199 RESID 14 (P): CB 29.383 29.383 32.674 -3.291 RESID 15 (C): HA 4.416 4.416 4.437 -0.021 RESID 15 (C): CA 53.244 53.244 60.231 -6.987 RESID 15 (C): CB 40.066 40.066 25.447 14.619 RESID 15 (C): H 7.274 7.274 8.393 -1.119 RESID 16 (C): HA 4.819 4.819 4.415 0.404 RESID 16 (C): CA 49.651 49.651 61.010 -11.359 RESID 16 (C): CB 35.224 35.224 25.282 9.942 RESID 16 (C): H 8.778 8.778 8.838 -0.060 RESID 17 (P): HA 4.929 4.929 4.641 0.288 RESID 17 (P): CA 58.859 58.859 61.630 -2.771 RESID 17 (P): CB 28.059 28.059 30.748 -2.689 RESID 18 (P): HA 4.798 4.798 4.434 0.364 RESID 18 (P): CA 61.040 61.040 62.925 -1.885 RESID 18 (P): CB 28.721 28.721 29.912 -1.191 RESID 19 (L): HA 4.368 4.368 4.782 -0.414 RESID 19 (L): CA 53.855 53.855 53.365 0.490 RESID 19 (L): CB 39.047 39.047 44.553 -5.505 RESID 19 (L): H 8.766 8.766 7.947 0.819 RESID 20 (T): HA 4.514 4.514 4.565 -0.051 RESID 20 (T): CA 58.312 58.312 61.369 -3.057 RESID 20 (T): CB 68.281 68.281 70.935 -2.654 RESID 20 (T): H 8.856 8.856 8.694 0.162 RESID 21 (C): HA 4.712 4.712 5.006 -0.294 RESID 21 (C): CA 52.340 52.340 58.139 -5.799 RESID 21 (C): CB 37.187 37.187 26.577 10.610 RESID 21 (C): H 7.983 7.983 8.952 -0.969 RESID 22 (I): HA 4.664 4.664 4.715 -0.051 RESID 22 (I): CA 54.711 54.711 58.637 -3.926 RESID 22 (I): CB 38.230 38.230 40.730 -2.500 RESID 22 (I): H 8.818 8.818 9.260 -0.442 RESID 23 (P): HA 4.611 4.611 4.379 0.232 RESID 23 (P): CA 61.786 61.786 64.255 -2.469 RESID 23 (P): CB 31.453 31.453 32.312 -0.859 RESID 24 (G): CA 44.520 44.520 45.123 -0.603 RESID 24 (G): H 7.877 7.877 8.075 -0.198 RESID 25 (D): HA 5.107 5.107 4.848 0.259 RESID 25 (D): CA 48.128 48.128 52.572 -4.444 RESID 25 (D): CB 35.895 35.895 41.539 -5.644 RESID 25 (D): H 7.734 7.734 7.865 -0.131 RESID 26 (P): HA 4.297 4.297 4.410 -0.113 RESID 26 (P): CA 60.929 60.929 63.411 -2.482 RESID 26 (P): CB 31.695 31.695 32.624 -0.929 RESID 27 (Y): HA 5.447 5.447 5.283 0.164 RESID 27 (Y): CA 54.751 54.751 57.353 -2.602 RESID 27 (Y): CB 37.913 37.913 41.553 -3.640 RESID 27 (Y): H 7.474 7.474 7.548 -0.074 RESID 28 (G): CA 44.321 44.321 45.656 -1.335 RESID 28 (G): H 8.310 8.310 8.737 -0.427 RESID 29 (I): HA 4.770 4.770 4.856 -0.086 RESID 29 (I): CA 56.281 56.281 56.855 -0.574 RESID 29 (I): CB 38.587 38.587 40.156 -1.569 RESID 29 (I): H 8.697 8.697 8.669 0.028 RESID 30 (C): HA 5.218 5.218 5.221 -0.003 RESID 30 (C): CA 52.816 52.816 59.201 -6.385 RESID 30 (C): CB 39.043 39.043 25.223 13.820 RESID 30 (C): H 8.168 8.168 8.221 -0.053 RESID 31 (Y): HA 4.971 4.971 4.788 0.182 RESID 31 (Y): CA 54.814 54.814 55.612 -0.798 RESID 31 (Y): CB 40.621 40.621 42.288 -1.667 RESID 31 (Y): H 9.356 9.356 9.270 0.086 RESID 32 (I): HA 4.413 4.413 4.306 0.107 RESID 32 (I): CA 58.090 58.090 59.830 -1.740 RESID 32 (I): CB 36.866 36.866 39.187 -2.321 RESID 32 (I): H 8.076 8.076 8.500 -0.424 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.043 ----- -0.217 RESID 4 (E): ----- -0.173 ----- -2.926 -5.540 0.037 RESID 5 (G): ----- ----- ----- -2.181 ----- 0.834 RESID 6 (E): ----- 0.078 ----- -2.372 -4.648 0.289 RESID 7 (Q): ----- -0.245 ----- -1.783 -2.099 0.145 RESID 8 (C): ----- 0.136 ----- -5.015 17.067 -0.506 RESID 9 (D): ----- 0.296 ----- -3.157 -6.886 -1.068 RESID 10 (V): ----- -0.799 ----- 1.231 -1.579 0.860 RESID 11 (E): ----- -0.130 ----- -3.443 -4.831 -0.621 RESID 12 (F): ----- 0.181 ----- -2.707 -1.865 -0.940 RESID 13 (N): ----- 0.034 ----- -0.966 -2.860 0.421 RESID 14 (P): ----- -0.556 ----- -2.199 -3.291 ----- RESID 15 (C): ----- -0.021 ----- -6.987 14.619 -1.119 RESID 16 (C): ----- 0.404 ----- -11.359 9.942 -0.060 RESID 17 (P): ----- 0.288 ----- -2.771 -2.689 ----- RESID 18 (P): ----- 0.364 ----- -1.885 -1.191 ----- RESID 19 (L): ----- -0.414 ----- 0.490 -5.505 0.819 RESID 20 (T): ----- -0.051 ----- -3.057 -2.654 0.162 RESID 21 (C): ----- -0.294 ----- -5.799 10.610 -0.969 RESID 22 (I): ----- -0.051 ----- -3.926 -2.500 -0.442 RESID 23 (P): ----- 0.232 ----- -2.469 -0.859 ----- RESID 24 (G): ----- ----- ----- -0.603 ----- -0.198 RESID 25 (D): ----- 0.259 ----- -4.444 -5.644 -0.131 RESID 26 (P): ----- -0.113 ----- -2.482 -0.929 ----- RESID 27 (Y): ----- 0.164 ----- -2.602 -3.640 -0.074 RESID 28 (G): ----- ----- ----- -1.335 ----- -0.427 RESID 29 (I): ----- -0.086 ----- -0.574 -1.569 0.028 RESID 30 (C): ----- -0.003 ----- -6.385 13.820 -0.053 RESID 31 (Y): ----- 0.182 ----- -0.798 -1.667 0.086 RESID 32 (I): ----- 0.107 ----- -1.740 -2.321 -0.424 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 35 Average Difference: 0.043 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.812 ppm Count: 31 Average Difference: 2.971 +/- 2.428 ppm DATA CS_STAT_INFO CB RMS: 6.607 ppm Count: 27 Average Difference: 0.065 +/- 6.733 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 25 Average Difference: 0.143 +/- 0.557 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.416 0.185 RESID 2 (P): CA 59.993 59.993 62.970 -2.977 RESID 2 (P): CB 30.244 30.244 33.072 -2.828 RESID 3 (G): CA 39.400 39.400 44.379 -4.979 RESID 3 (G): H 7.940 7.940 7.703 0.237 RESID 4 (E): HA 3.711 3.711 3.841 -0.130 RESID 4 (E): CA 54.640 54.640 57.866 -3.226 RESID 4 (E): CB 24.145 24.145 29.514 -5.369 RESID 4 (E): H 8.371 8.371 8.364 0.007 RESID 5 (G): CA 42.803 42.803 44.924 -2.121 RESID 5 (G): H 9.308 9.308 8.536 0.772 RESID 6 (E): HA 4.579 4.579 4.573 0.006 RESID 6 (E): CA 51.761 51.761 54.198 -2.437 RESID 6 (E): CB 28.055 28.055 32.893 -4.838 RESID 6 (E): H 7.895 7.895 7.632 0.263 RESID 7 (Q): HA 4.834 4.834 5.025 -0.191 RESID 7 (Q): CA 54.005 54.005 55.827 -1.822 RESID 7 (Q): CB 27.599 27.599 30.060 -2.461 RESID 7 (Q): H 8.508 8.508 8.505 0.003 RESID 8 (C): HA 5.190 5.190 5.024 0.166 RESID 8 (C): CA 50.825 50.825 56.518 -5.693 RESID 8 (C): CB 48.493 48.493 30.945 17.548 RESID 8 (C): H 8.554 8.554 8.882 -0.328 RESID 9 (D): HA 5.262 5.262 5.228 0.034 RESID 9 (D): CA 49.421 49.421 52.548 -3.127 RESID 9 (D): CB 37.917 37.917 45.043 -7.126 RESID 9 (D): H 7.836 7.836 8.927 -1.091 RESID 10 (V): HA 3.610 3.610 4.407 -0.797 RESID 10 (V): CA 63.189 63.189 62.329 0.860 RESID 10 (V): CB 29.284 29.284 31.539 -2.255 RESID 10 (V): H 8.708 8.708 7.866 0.842 RESID 11 (E): HA 4.236 4.236 4.365 -0.129 RESID 11 (E): CA 54.259 54.259 57.785 -3.526 RESID 11 (E): CB 26.461 26.461 31.223 -4.762 RESID 11 (E): H 7.335 7.335 8.055 -0.720 RESID 12 (F): HA 4.802 4.802 4.612 0.190 RESID 12 (F): CA 55.782 55.782 58.521 -2.739 RESID 12 (F): CB 39.222 39.222 40.983 -1.761 RESID 12 (F): H 6.967 6.967 7.905 -0.938 RESID 13 (N): HA 5.260 5.260 5.211 0.049 RESID 13 (N): CA 48.898 48.898 49.840 -0.943 RESID 13 (N): CB 36.212 36.212 38.988 -2.776 RESID 13 (N): H 8.563 8.563 8.162 0.401 RESID 14 (P): HA 4.148 4.148 4.727 -0.579 RESID 14 (P): CA 60.041 60.041 62.265 -2.224 RESID 14 (P): CB 29.383 29.383 32.733 -3.350 RESID 15 (C): HA 4.416 4.416 4.431 -0.015 RESID 15 (C): CA 53.244 53.244 60.549 -7.305 RESID 15 (C): CB 40.066 40.066 25.581 14.485 RESID 15 (C): H 7.274 7.274 8.406 -1.132 RESID 16 (C): HA 4.819 4.819 4.371 0.448 RESID 16 (C): CA 49.651 49.651 60.806 -11.155 RESID 16 (C): CB 35.224 35.224 25.436 9.789 RESID 16 (C): H 8.778 8.778 8.622 0.156 RESID 17 (P): HA 4.929 4.929 4.580 0.349 RESID 17 (P): CA 58.859 58.859 61.376 -2.517 RESID 17 (P): CB 28.059 28.059 30.808 -2.749 RESID 18 (P): HA 4.798 4.798 4.439 0.359 RESID 18 (P): CA 61.040 61.040 62.865 -1.825 RESID 18 (P): CB 28.721 28.721 30.044 -1.323 RESID 19 (L): HA 4.368 4.368 4.745 -0.377 RESID 19 (L): CA 53.855 53.855 53.597 0.258 RESID 19 (L): CB 39.047 39.047 44.200 -5.152 RESID 19 (L): H 8.766 8.766 7.803 0.963 RESID 20 (T): HA 4.514 4.514 4.551 -0.037 RESID 20 (T): CA 58.312 58.312 61.727 -3.414 RESID 20 (T): CB 68.281 68.281 70.908 -2.627 RESID 20 (T): H 8.856 8.856 8.607 0.249 RESID 21 (C): HA 4.712 4.712 5.021 -0.309 RESID 21 (C): CA 52.340 52.340 58.000 -5.660 RESID 21 (C): CB 37.187 37.187 26.406 10.781 RESID 21 (C): H 7.983 7.983 8.956 -0.973 RESID 22 (I): HA 4.664 4.664 4.645 0.019 RESID 22 (I): CA 54.711 54.711 58.825 -4.114 RESID 22 (I): CB 38.230 38.230 40.656 -2.426 RESID 22 (I): H 8.818 8.818 9.238 -0.420 RESID 23 (P): HA 4.611 4.611 4.382 0.229 RESID 23 (P): CA 61.786 61.786 64.246 -2.460 RESID 23 (P): CB 31.453 31.453 32.322 -0.869 RESID 24 (G): CA 44.520 44.520 45.255 -0.735 RESID 24 (G): H 7.877 7.877 8.133 -0.256 RESID 25 (D): HA 5.107 5.107 4.961 0.146 RESID 25 (D): CA 48.128 48.128 52.527 -4.399 RESID 25 (D): CB 35.895 35.895 41.303 -5.408 RESID 25 (D): H 7.734 7.734 7.792 -0.058 RESID 26 (P): HA 4.297 4.297 4.451 -0.154 RESID 26 (P): CA 60.929 60.929 63.127 -2.198 RESID 26 (P): CB 31.695 31.695 32.326 -0.631 RESID 27 (Y): HA 5.447 5.447 5.167 0.280 RESID 27 (Y): CA 54.751 54.751 57.593 -2.842 RESID 27 (Y): CB 37.913 37.913 41.155 -3.242 RESID 27 (Y): H 7.474 7.474 7.834 -0.360 RESID 28 (G): CA 44.321 44.321 45.665 -1.344 RESID 28 (G): H 8.310 8.310 8.719 -0.409 RESID 29 (I): HA 4.770 4.770 4.846 -0.076 RESID 29 (I): CA 56.281 56.281 56.929 -0.648 RESID 29 (I): CB 38.587 38.587 40.736 -2.150 RESID 29 (I): H 8.697 8.697 8.715 -0.018 RESID 30 (C): HA 5.218 5.218 5.066 0.152 RESID 30 (C): CA 52.816 52.816 58.725 -5.909 RESID 30 (C): CB 39.043 39.043 25.385 13.658 RESID 30 (C): H 8.168 8.168 8.116 0.052 RESID 31 (Y): HA 4.971 4.971 4.770 0.201 RESID 31 (Y): CA 54.814 54.814 55.644 -0.830 RESID 31 (Y): CB 40.621 40.621 42.492 -1.871 RESID 31 (Y): H 9.356 9.356 9.326 0.030 RESID 32 (I): HA 4.413 4.413 4.303 0.110 RESID 32 (I): CA 58.090 58.090 59.516 -1.426 RESID 32 (I): CB 36.866 36.866 39.339 -2.473 RESID 32 (I): H 8.076 8.076 8.489 -0.413 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.979 ----- 0.237 RESID 4 (E): ----- -0.130 ----- -3.226 -5.369 0.007 RESID 5 (G): ----- ----- ----- -2.121 ----- 0.772 RESID 6 (E): ----- 0.006 ----- -2.437 -4.838 0.263 RESID 7 (Q): ----- -0.191 ----- -1.822 -2.461 0.003 RESID 8 (C): ----- 0.166 ----- -5.693 17.548 -0.328 RESID 9 (D): ----- 0.034 ----- -3.127 -7.126 -1.091 RESID 10 (V): ----- -0.797 ----- 0.860 -2.255 0.842 RESID 11 (E): ----- -0.129 ----- -3.526 -4.762 -0.720 RESID 12 (F): ----- 0.190 ----- -2.739 -1.761 -0.938 RESID 13 (N): ----- 0.049 ----- -0.943 -2.776 0.401 RESID 14 (P): ----- -0.579 ----- -2.224 -3.350 ----- RESID 15 (C): ----- -0.015 ----- -7.305 14.485 -1.132 RESID 16 (C): ----- 0.448 ----- -11.155 9.789 0.156 RESID 17 (P): ----- 0.349 ----- -2.517 -2.749 ----- RESID 18 (P): ----- 0.359 ----- -1.825 -1.323 ----- RESID 19 (L): ----- -0.377 ----- 0.258 -5.152 0.963 RESID 20 (T): ----- -0.037 ----- -3.414 -2.627 0.249 RESID 21 (C): ----- -0.309 ----- -5.660 10.781 -0.973 RESID 22 (I): ----- 0.019 ----- -4.114 -2.426 -0.420 RESID 23 (P): ----- 0.229 ----- -2.460 -0.869 ----- RESID 24 (G): ----- ----- ----- -0.735 ----- -0.256 RESID 25 (D): ----- 0.146 ----- -4.399 -5.408 -0.058 RESID 26 (P): ----- -0.154 ----- -2.198 -0.631 ----- RESID 27 (Y): ----- 0.280 ----- -2.842 -3.242 -0.360 RESID 28 (G): ----- ----- ----- -1.344 ----- -0.409 RESID 29 (I): ----- -0.076 ----- -0.648 -2.150 -0.018 RESID 30 (C): ----- 0.152 ----- -5.909 13.658 0.052 RESID 31 (Y): ----- 0.201 ----- -0.830 -1.871 0.030 RESID 32 (I): ----- 0.110 ----- -1.426 -2.473 -0.413 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 35 Average Difference: 0.030 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.824 ppm Count: 31 Average Difference: 3.015 +/- 2.391 ppm DATA CS_STAT_INFO CB RMS: 6.630 ppm Count: 27 Average Difference: 0.081 +/- 6.756 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 25 Average Difference: 0.126 +/- 0.572 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.573 0.028 RESID 2 (P): CA 59.993 59.993 62.714 -2.720 RESID 2 (P): CB 30.244 30.244 33.319 -3.075 RESID 3 (G): CA 39.400 39.400 44.425 -5.025 RESID 3 (G): H 7.940 7.940 8.243 -0.303 RESID 4 (E): HA 3.711 3.711 3.885 -0.174 RESID 4 (E): CA 54.640 54.640 57.573 -2.933 RESID 4 (E): CB 24.145 24.145 29.704 -5.559 RESID 4 (E): H 8.371 8.371 8.335 0.036 RESID 5 (G): CA 42.803 42.803 44.986 -2.183 RESID 5 (G): H 9.308 9.308 8.516 0.792 RESID 6 (E): HA 4.579 4.579 4.511 0.068 RESID 6 (E): CA 51.761 51.761 54.333 -2.572 RESID 6 (E): CB 28.055 28.055 33.070 -5.015 RESID 6 (E): H 7.895 7.895 7.584 0.311 RESID 7 (Q): HA 4.834 4.834 4.714 0.120 RESID 7 (Q): CA 54.005 54.005 56.061 -2.056 RESID 7 (Q): CB 27.599 27.599 29.644 -2.045 RESID 7 (Q): H 8.508 8.508 8.411 0.097 RESID 8 (C): HA 5.190 5.190 5.065 0.125 RESID 8 (C): CA 50.825 50.825 55.888 -5.062 RESID 8 (C): CB 48.493 48.493 31.331 17.162 RESID 8 (C): H 8.554 8.554 9.037 -0.483 RESID 9 (D): HA 5.262 5.262 5.094 0.168 RESID 9 (D): CA 49.421 49.421 52.822 -3.401 RESID 9 (D): CB 37.917 37.917 44.142 -6.225 RESID 9 (D): H 7.836 7.836 8.967 -1.131 RESID 10 (V): HA 3.610 3.610 4.138 -0.528 RESID 10 (V): CA 63.189 63.189 63.288 -0.099 RESID 10 (V): CB 29.284 29.284 31.962 -2.678 RESID 10 (V): H 8.708 8.708 7.905 0.803 RESID 11 (E): HA 4.236 4.236 4.304 -0.068 RESID 11 (E): CA 54.259 54.259 57.591 -3.332 RESID 11 (E): CB 26.461 26.461 29.979 -3.518 RESID 11 (E): H 7.335 7.335 7.821 -0.486 RESID 12 (F): HA 4.802 4.802 4.808 -0.006 RESID 12 (F): CA 55.782 55.782 58.392 -2.610 RESID 12 (F): CB 39.222 39.222 40.550 -1.328 RESID 12 (F): H 6.967 6.967 8.056 -1.089 RESID 13 (N): HA 5.260 5.260 5.144 0.116 RESID 13 (N): CA 48.898 48.898 50.435 -1.537 RESID 13 (N): CB 36.212 36.212 39.100 -2.888 RESID 13 (N): H 8.563 8.563 8.205 0.358 RESID 14 (P): HA 4.148 4.148 4.743 -0.595 RESID 14 (P): CA 60.041 60.041 62.235 -2.194 RESID 14 (P): CB 29.383 29.383 32.673 -3.290 RESID 15 (C): HA 4.416 4.416 4.434 -0.018 RESID 15 (C): CA 53.244 53.244 60.195 -6.951 RESID 15 (C): CB 40.066 40.066 25.358 14.708 RESID 15 (C): H 7.274 7.274 8.390 -1.116 RESID 16 (C): HA 4.819 4.819 4.419 0.400 RESID 16 (C): CA 49.651 49.651 61.019 -11.368 RESID 16 (C): CB 35.224 35.224 25.281 9.943 RESID 16 (C): H 8.778 8.778 8.843 -0.065 RESID 17 (P): HA 4.929 4.929 4.644 0.285 RESID 17 (P): CA 58.859 58.859 61.617 -2.758 RESID 17 (P): CB 28.059 28.059 30.741 -2.682 RESID 18 (P): HA 4.798 4.798 4.429 0.369 RESID 18 (P): CA 61.040 61.040 62.936 -1.896 RESID 18 (P): CB 28.721 28.721 29.905 -1.184 RESID 19 (L): HA 4.368 4.368 4.779 -0.411 RESID 19 (L): CA 53.855 53.855 53.374 0.480 RESID 19 (L): CB 39.047 39.047 44.555 -5.508 RESID 19 (L): H 8.766 8.766 7.966 0.800 RESID 20 (T): HA 4.514 4.514 4.566 -0.052 RESID 20 (T): CA 58.312 58.312 61.338 -3.026 RESID 20 (T): CB 68.281 68.281 70.942 -2.661 RESID 20 (T): H 8.856 8.856 8.675 0.181 RESID 21 (C): HA 4.712 4.712 5.186 -0.474 RESID 21 (C): CA 52.340 52.340 58.060 -5.720 RESID 21 (C): CB 37.187 37.187 26.655 10.532 RESID 21 (C): H 7.983 7.983 8.952 -0.969 RESID 22 (I): HA 4.664 4.664 4.646 0.018 RESID 22 (I): CA 54.711 54.711 58.788 -4.077 RESID 22 (I): CB 38.230 38.230 40.646 -2.416 RESID 22 (I): H 8.818 8.818 9.336 -0.518 RESID 23 (P): HA 4.611 4.611 4.383 0.228 RESID 23 (P): CA 61.786 61.786 64.430 -2.644 RESID 23 (P): CB 31.453 31.453 32.156 -0.703 RESID 24 (G): CA 44.520 44.520 45.285 -0.765 RESID 24 (G): H 7.877 7.877 8.145 -0.268 RESID 25 (D): HA 5.107 5.107 4.950 0.157 RESID 25 (D): CA 48.128 48.128 52.446 -4.318 RESID 25 (D): CB 35.895 35.895 41.328 -5.433 RESID 25 (D): H 7.734 7.734 7.722 0.012 RESID 26 (P): HA 4.297 4.297 4.402 -0.105 RESID 26 (P): CA 60.929 60.929 63.090 -2.161 RESID 26 (P): CB 31.695 31.695 32.188 -0.493 RESID 27 (Y): HA 5.447 5.447 4.956 0.491 RESID 27 (Y): CA 54.751 54.751 57.475 -2.724 RESID 27 (Y): CB 37.913 37.913 41.023 -3.111 RESID 27 (Y): H 7.474 7.474 7.724 -0.250 RESID 28 (G): CA 44.321 44.321 45.526 -1.206 RESID 28 (G): H 8.310 8.310 8.795 -0.485 RESID 29 (I): HA 4.770 4.770 4.754 0.016 RESID 29 (I): CA 56.281 56.281 56.909 -0.628 RESID 29 (I): CB 38.587 38.587 40.590 -2.003 RESID 29 (I): H 8.697 8.697 8.632 0.065 RESID 30 (C): HA 5.218 5.218 5.246 -0.028 RESID 30 (C): CA 52.816 52.816 59.029 -6.213 RESID 30 (C): CB 39.043 39.043 25.276 13.767 RESID 30 (C): H 8.168 8.168 8.197 -0.029 RESID 31 (Y): HA 4.971 4.971 4.765 0.206 RESID 31 (Y): CA 54.814 54.814 55.722 -0.908 RESID 31 (Y): CB 40.621 40.621 42.328 -1.707 RESID 31 (Y): H 9.356 9.356 9.265 0.091 RESID 32 (I): HA 4.413 4.413 4.296 0.117 RESID 32 (I): CA 58.090 58.090 59.639 -1.549 RESID 32 (I): CB 36.866 36.866 39.190 -2.324 RESID 32 (I): H 8.076 8.076 8.497 -0.421 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.025 ----- -0.303 RESID 4 (E): ----- -0.174 ----- -2.933 -5.559 0.036 RESID 5 (G): ----- ----- ----- -2.183 ----- 0.792 RESID 6 (E): ----- 0.068 ----- -2.572 -5.015 0.311 RESID 7 (Q): ----- 0.120 ----- -2.056 -2.045 0.097 RESID 8 (C): ----- 0.125 ----- -5.062 17.162 -0.483 RESID 9 (D): ----- 0.168 ----- -3.401 -6.225 -1.131 RESID 10 (V): ----- -0.528 ----- -0.099 -2.678 0.803 RESID 11 (E): ----- -0.068 ----- -3.332 -3.518 -0.486 RESID 12 (F): ----- -0.006 ----- -2.610 -1.328 -1.089 RESID 13 (N): ----- 0.116 ----- -1.537 -2.888 0.358 RESID 14 (P): ----- -0.595 ----- -2.194 -3.290 ----- RESID 15 (C): ----- -0.018 ----- -6.951 14.708 -1.116 RESID 16 (C): ----- 0.400 ----- -11.368 9.943 -0.065 RESID 17 (P): ----- 0.285 ----- -2.758 -2.682 ----- RESID 18 (P): ----- 0.369 ----- -1.896 -1.184 ----- RESID 19 (L): ----- -0.411 ----- 0.480 -5.508 0.800 RESID 20 (T): ----- -0.052 ----- -3.026 -2.661 0.181 RESID 21 (C): ----- -0.474 ----- -5.720 10.532 -0.969 RESID 22 (I): ----- 0.018 ----- -4.077 -2.416 -0.518 RESID 23 (P): ----- 0.228 ----- -2.644 -0.703 ----- RESID 24 (G): ----- ----- ----- -0.765 ----- -0.268 RESID 25 (D): ----- 0.157 ----- -4.318 -5.433 0.012 RESID 26 (P): ----- -0.105 ----- -2.161 -0.493 ----- RESID 27 (Y): ----- 0.491 ----- -2.724 -3.111 -0.250 RESID 28 (G): ----- ----- ----- -1.206 ----- -0.485 RESID 29 (I): ----- 0.016 ----- -0.628 -2.003 0.065 RESID 30 (C): ----- -0.028 ----- -6.213 13.767 -0.029 RESID 31 (Y): ----- 0.206 ----- -0.908 -1.707 0.091 RESID 32 (I): ----- 0.117 ----- -1.549 -2.324 -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 35 Average Difference: 0.024 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.804 ppm Count: 31 Average Difference: 3.037 +/- 2.328 ppm DATA CS_STAT_INFO CB RMS: 6.564 ppm Count: 27 Average Difference: -0.010 +/- 6.689 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 25 Average Difference: 0.163 +/- 0.561 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.517 0.084 RESID 2 (P): CA 59.993 59.993 62.839 -2.846 RESID 2 (P): CB 30.244 30.244 33.414 -3.170 RESID 3 (G): CA 39.400 39.400 44.837 -5.437 RESID 3 (G): H 7.940 7.940 7.866 0.074 RESID 4 (E): HA 3.711 3.711 3.849 -0.138 RESID 4 (E): CA 54.640 54.640 57.822 -3.182 RESID 4 (E): CB 24.145 24.145 29.466 -5.321 RESID 4 (E): H 8.371 8.371 8.384 -0.013 RESID 5 (G): CA 42.803 42.803 44.801 -1.998 RESID 5 (G): H 9.308 9.308 8.438 0.870 RESID 6 (E): HA 4.579 4.579 4.492 0.087 RESID 6 (E): CA 51.761 51.761 54.610 -2.849 RESID 6 (E): CB 28.055 28.055 31.685 -3.630 RESID 6 (E): H 7.895 7.895 7.595 0.300 RESID 7 (Q): HA 4.834 4.834 4.607 0.227 RESID 7 (Q): CA 54.005 54.005 55.874 -1.869 RESID 7 (Q): CB 27.599 27.599 29.890 -2.291 RESID 7 (Q): H 8.508 8.508 8.395 0.113 RESID 8 (C): HA 5.190 5.190 5.001 0.189 RESID 8 (C): CA 50.825 50.825 55.920 -5.095 RESID 8 (C): CB 48.493 48.493 31.288 17.205 RESID 8 (C): H 8.554 8.554 9.035 -0.481 RESID 9 (D): HA 5.262 5.262 5.229 0.033 RESID 9 (D): CA 49.421 49.421 53.098 -3.677 RESID 9 (D): CB 37.917 37.917 44.359 -6.442 RESID 9 (D): H 7.836 7.836 8.998 -1.162 RESID 10 (V): HA 3.610 3.610 4.161 -0.551 RESID 10 (V): CA 63.189 63.189 63.049 0.140 RESID 10 (V): CB 29.284 29.284 31.810 -2.526 RESID 10 (V): H 8.708 8.708 7.916 0.792 RESID 11 (E): HA 4.236 4.236 4.351 -0.115 RESID 11 (E): CA 54.259 54.259 57.525 -3.266 RESID 11 (E): CB 26.461 26.461 30.278 -3.817 RESID 11 (E): H 7.335 7.335 8.126 -0.791 RESID 12 (F): HA 4.802 4.802 4.799 0.003 RESID 12 (F): CA 55.782 55.782 58.371 -2.590 RESID 12 (F): CB 39.222 39.222 40.601 -1.379 RESID 12 (F): H 6.967 6.967 8.076 -1.109 RESID 13 (N): HA 5.260 5.260 5.166 0.094 RESID 13 (N): CA 48.898 48.898 50.149 -1.251 RESID 13 (N): CB 36.212 36.212 39.071 -2.859 RESID 13 (N): H 8.563 8.563 8.292 0.271 RESID 14 (P): HA 4.148 4.148 4.855 -0.707 RESID 14 (P): CA 60.041 60.041 62.223 -2.182 RESID 14 (P): CB 29.383 29.383 33.139 -3.756 RESID 15 (C): HA 4.416 4.416 4.459 -0.043 RESID 15 (C): CA 53.244 53.244 60.468 -7.224 RESID 15 (C): CB 40.066 40.066 25.804 14.262 RESID 15 (C): H 7.274 7.274 8.424 -1.150 RESID 16 (C): HA 4.819 4.819 4.423 0.396 RESID 16 (C): CA 49.651 49.651 61.046 -11.395 RESID 16 (C): CB 35.224 35.224 25.437 9.787 RESID 16 (C): H 8.778 8.778 8.896 -0.118 RESID 17 (P): HA 4.929 4.929 4.643 0.286 RESID 17 (P): CA 58.859 58.859 61.659 -2.800 RESID 17 (P): CB 28.059 28.059 30.763 -2.704 RESID 18 (P): HA 4.798 4.798 4.442 0.356 RESID 18 (P): CA 61.040 61.040 62.895 -1.855 RESID 18 (P): CB 28.721 28.721 30.014 -1.293 RESID 19 (L): HA 4.368 4.368 4.763 -0.395 RESID 19 (L): CA 53.855 53.855 53.477 0.378 RESID 19 (L): CB 39.047 39.047 44.280 -5.233 RESID 19 (L): H 8.766 8.766 7.821 0.945 RESID 20 (T): HA 4.514 4.514 4.558 -0.044 RESID 20 (T): CA 58.312 58.312 61.737 -3.425 RESID 20 (T): CB 68.281 68.281 71.001 -2.720 RESID 20 (T): H 8.856 8.856 8.675 0.181 RESID 21 (C): HA 4.712 4.712 5.100 -0.388 RESID 21 (C): CA 52.340 52.340 58.106 -5.766 RESID 21 (C): CB 37.187 37.187 26.410 10.777 RESID 21 (C): H 7.983 7.983 8.975 -0.992 RESID 22 (I): HA 4.664 4.664 4.722 -0.058 RESID 22 (I): CA 54.711 54.711 58.589 -3.878 RESID 22 (I): CB 38.230 38.230 40.759 -2.529 RESID 22 (I): H 8.818 8.818 9.268 -0.450 RESID 23 (P): HA 4.611 4.611 4.388 0.223 RESID 23 (P): CA 61.786 61.786 64.312 -2.526 RESID 23 (P): CB 31.453 31.453 32.162 -0.709 RESID 24 (G): CA 44.520 44.520 45.281 -0.761 RESID 24 (G): H 7.877 7.877 8.115 -0.238 RESID 25 (D): HA 5.107 5.107 4.801 0.306 RESID 25 (D): CA 48.128 48.128 52.598 -4.470 RESID 25 (D): CB 35.895 35.895 41.231 -5.336 RESID 25 (D): H 7.734 7.734 7.834 -0.100 RESID 26 (P): HA 4.297 4.297 4.426 -0.129 RESID 26 (P): CA 60.929 60.929 63.164 -2.235 RESID 26 (P): CB 31.695 31.695 32.154 -0.459 RESID 27 (Y): HA 5.447 5.447 5.141 0.306 RESID 27 (Y): CA 54.751 54.751 57.019 -2.268 RESID 27 (Y): CB 37.913 37.913 41.098 -3.185 RESID 27 (Y): H 7.474 7.474 7.520 -0.046 RESID 28 (G): CA 44.321 44.321 45.664 -1.343 RESID 28 (G): H 8.310 8.310 8.837 -0.527 RESID 29 (I): HA 4.770 4.770 4.699 0.071 RESID 29 (I): CA 56.281 56.281 56.939 -0.658 RESID 29 (I): CB 38.587 38.587 40.571 -1.984 RESID 29 (I): H 8.697 8.697 8.714 -0.017 RESID 30 (C): HA 5.218 5.218 5.044 0.174 RESID 30 (C): CA 52.816 52.816 58.604 -5.788 RESID 30 (C): CB 39.043 39.043 25.367 13.676 RESID 30 (C): H 8.168 8.168 8.106 0.062 RESID 31 (Y): HA 4.971 4.971 4.773 0.198 RESID 31 (Y): CA 54.814 54.814 55.658 -0.844 RESID 31 (Y): CB 40.621 40.621 42.481 -1.860 RESID 31 (Y): H 9.356 9.356 9.376 -0.020 RESID 32 (I): HA 4.413 4.413 4.298 0.115 RESID 32 (I): CA 58.090 58.090 59.563 -1.473 RESID 32 (I): CB 36.866 36.866 39.201 -2.335 RESID 32 (I): H 8.076 8.076 8.503 -0.427 N HA C CA CB H RESID 3 (G): ----- ----- ----- -5.437 ----- 0.074 RESID 4 (E): ----- -0.138 ----- -3.182 -5.321 -0.013 RESID 5 (G): ----- ----- ----- -1.998 ----- 0.870 RESID 6 (E): ----- 0.087 ----- -2.849 -3.630 0.300 RESID 7 (Q): ----- 0.227 ----- -1.869 -2.291 0.113 RESID 8 (C): ----- 0.189 ----- -5.095 17.205 -0.481 RESID 9 (D): ----- 0.033 ----- -3.677 -6.442 -1.162 RESID 10 (V): ----- -0.551 ----- 0.140 -2.526 0.792 RESID 11 (E): ----- -0.115 ----- -3.266 -3.817 -0.791 RESID 12 (F): ----- 0.003 ----- -2.590 -1.379 -1.109 RESID 13 (N): ----- 0.094 ----- -1.251 -2.859 0.271 RESID 14 (P): ----- -0.707 ----- -2.182 -3.756 ----- RESID 15 (C): ----- -0.043 ----- -7.224 14.262 -1.150 RESID 16 (C): ----- 0.396 ----- -11.395 9.787 -0.118 RESID 17 (P): ----- 0.286 ----- -2.800 -2.704 ----- RESID 18 (P): ----- 0.356 ----- -1.855 -1.293 ----- RESID 19 (L): ----- -0.395 ----- 0.378 -5.233 0.945 RESID 20 (T): ----- -0.044 ----- -3.425 -2.720 0.181 RESID 21 (C): ----- -0.388 ----- -5.766 10.777 -0.992 RESID 22 (I): ----- -0.058 ----- -3.878 -2.529 -0.450 RESID 23 (P): ----- 0.223 ----- -2.526 -0.709 ----- RESID 24 (G): ----- ----- ----- -0.761 ----- -0.238 RESID 25 (D): ----- 0.306 ----- -4.470 -5.336 -0.100 RESID 26 (P): ----- -0.129 ----- -2.235 -0.459 ----- RESID 27 (Y): ----- 0.306 ----- -2.268 -3.185 -0.046 RESID 28 (G): ----- ----- ----- -1.343 ----- -0.527 RESID 29 (I): ----- 0.071 ----- -0.658 -1.984 -0.017 RESID 30 (C): ----- 0.174 ----- -5.788 13.676 0.062 RESID 31 (Y): ----- 0.198 ----- -0.844 -1.860 -0.020 RESID 32 (I): ----- 0.115 ----- -1.473 -2.335 -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 35 Average Difference: 0.018 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.834 ppm Count: 31 Average Difference: 3.046 +/- 2.367 ppm DATA CS_STAT_INFO CB RMS: 6.510 ppm Count: 27 Average Difference: -0.006 +/- 6.634 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 25 Average Difference: 0.161 +/- 0.589 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.425 0.176 RESID 2 (P): CA 59.993 59.993 62.971 -2.978 RESID 2 (P): CB 30.244 30.244 33.089 -2.845 RESID 3 (G): CA 39.400 39.400 44.077 -4.677 RESID 3 (G): H 7.940 7.940 7.769 0.171 RESID 4 (E): HA 3.711 3.711 3.867 -0.156 RESID 4 (E): CA 54.640 54.640 57.575 -2.935 RESID 4 (E): CB 24.145 24.145 29.861 -5.716 RESID 4 (E): H 8.371 8.371 8.292 0.079 RESID 5 (G): CA 42.803 42.803 45.087 -2.284 RESID 5 (G): H 9.308 9.308 8.476 0.832 RESID 6 (E): HA 4.579 4.579 4.513 0.066 RESID 6 (E): CA 51.761 51.761 54.303 -2.542 RESID 6 (E): CB 28.055 28.055 32.946 -4.891 RESID 6 (E): H 7.895 7.895 7.601 0.294 RESID 7 (Q): HA 4.834 4.834 5.123 -0.289 RESID 7 (Q): CA 54.005 54.005 55.670 -1.665 RESID 7 (Q): CB 27.599 27.599 29.828 -2.229 RESID 7 (Q): H 8.508 8.508 8.412 0.096 RESID 8 (C): HA 5.190 5.190 5.105 0.085 RESID 8 (C): CA 50.825 50.825 55.777 -4.952 RESID 8 (C): CB 48.493 48.493 31.395 17.098 RESID 8 (C): H 8.554 8.554 9.116 -0.562 RESID 9 (D): HA 5.262 5.262 5.115 0.147 RESID 9 (D): CA 49.421 49.421 52.868 -3.447 RESID 9 (D): CB 37.917 37.917 44.991 -7.074 RESID 9 (D): H 7.836 7.836 8.800 -0.964 RESID 10 (V): HA 3.610 3.610 4.233 -0.623 RESID 10 (V): CA 63.189 63.189 62.621 0.568 RESID 10 (V): CB 29.284 29.284 31.305 -2.021 RESID 10 (V): H 8.708 8.708 7.841 0.867 RESID 11 (E): HA 4.236 4.236 4.366 -0.130 RESID 11 (E): CA 54.259 54.259 57.806 -3.547 RESID 11 (E): CB 26.461 26.461 30.836 -4.375 RESID 11 (E): H 7.335 7.335 7.989 -0.654 RESID 12 (F): HA 4.802 4.802 4.597 0.205 RESID 12 (F): CA 55.782 55.782 58.635 -2.853 RESID 12 (F): CB 39.222 39.222 41.015 -1.793 RESID 12 (F): H 6.967 6.967 7.994 -1.027 RESID 13 (N): HA 5.260 5.260 5.217 0.043 RESID 13 (N): CA 48.898 48.898 49.880 -0.982 RESID 13 (N): CB 36.212 36.212 39.012 -2.800 RESID 13 (N): H 8.563 8.563 8.199 0.364 RESID 14 (P): HA 4.148 4.148 4.636 -0.488 RESID 14 (P): CA 60.041 60.041 62.270 -2.229 RESID 14 (P): CB 29.383 29.383 32.666 -3.283 RESID 15 (C): HA 4.416 4.416 4.426 -0.010 RESID 15 (C): CA 53.244 53.244 60.180 -6.936 RESID 15 (C): CB 40.066 40.066 25.265 14.802 RESID 15 (C): H 7.274 7.274 8.370 -1.096 RESID 16 (C): HA 4.819 4.819 4.380 0.439 RESID 16 (C): CA 49.651 49.651 60.720 -11.069 RESID 16 (C): CB 35.224 35.224 25.266 9.958 RESID 16 (C): H 8.778 8.778 8.586 0.192 RESID 17 (P): HA 4.929 4.929 4.576 0.353 RESID 17 (P): CA 58.859 58.859 61.362 -2.503 RESID 17 (P): CB 28.059 28.059 30.789 -2.730 RESID 18 (P): HA 4.798 4.798 4.430 0.368 RESID 18 (P): CA 61.040 61.040 62.972 -1.932 RESID 18 (P): CB 28.721 28.721 29.883 -1.162 RESID 19 (L): HA 4.368 4.368 4.719 -0.351 RESID 19 (L): CA 53.855 53.855 53.505 0.350 RESID 19 (L): CB 39.047 39.047 44.372 -5.325 RESID 19 (L): H 8.766 8.766 7.894 0.872 RESID 20 (T): HA 4.514 4.514 4.562 -0.048 RESID 20 (T): CA 58.312 58.312 61.599 -3.287 RESID 20 (T): CB 68.281 68.281 71.076 -2.795 RESID 20 (T): H 8.856 8.856 8.550 0.306 RESID 21 (C): HA 4.712 4.712 5.103 -0.391 RESID 21 (C): CA 52.340 52.340 57.935 -5.595 RESID 21 (C): CB 37.187 37.187 26.561 10.626 RESID 21 (C): H 7.983 7.983 8.953 -0.970 RESID 22 (I): HA 4.664 4.664 4.724 -0.061 RESID 22 (I): CA 54.711 54.711 58.567 -3.856 RESID 22 (I): CB 38.230 38.230 40.625 -2.395 RESID 22 (I): H 8.818 8.818 9.336 -0.518 RESID 23 (P): HA 4.611 4.611 4.393 0.218 RESID 23 (P): CA 61.786 61.786 64.391 -2.605 RESID 23 (P): CB 31.453 31.453 32.153 -0.700 RESID 24 (G): CA 44.520 44.520 45.180 -0.660 RESID 24 (G): H 7.877 7.877 8.086 -0.209 RESID 25 (D): HA 5.107 5.107 4.851 0.256 RESID 25 (D): CA 48.128 48.128 52.506 -4.378 RESID 25 (D): CB 35.895 35.895 41.550 -5.655 RESID 25 (D): H 7.734 7.734 7.823 -0.089 RESID 26 (P): HA 4.297 4.297 4.417 -0.120 RESID 26 (P): CA 60.929 60.929 63.522 -2.593 RESID 26 (P): CB 31.695 31.695 32.310 -0.615 RESID 27 (Y): HA 5.447 5.447 5.260 0.187 RESID 27 (Y): CA 54.751 54.751 57.132 -2.381 RESID 27 (Y): CB 37.913 37.913 41.507 -3.594 RESID 27 (Y): H 7.474 7.474 7.794 -0.320 RESID 28 (G): CA 44.321 44.321 45.628 -1.307 RESID 28 (G): H 8.310 8.310 8.756 -0.446 RESID 29 (I): HA 4.770 4.770 4.922 -0.152 RESID 29 (I): CA 56.281 56.281 56.758 -0.477 RESID 29 (I): CB 38.587 38.587 40.167 -1.580 RESID 29 (I): H 8.697 8.697 8.656 0.041 RESID 30 (C): HA 5.218 5.218 5.205 0.013 RESID 30 (C): CA 52.816 52.816 59.183 -6.367 RESID 30 (C): CB 39.043 39.043 25.212 13.832 RESID 30 (C): H 8.168 8.168 8.171 -0.003 RESID 31 (Y): HA 4.971 4.971 4.759 0.212 RESID 31 (Y): CA 54.814 54.814 55.752 -0.938 RESID 31 (Y): CB 40.621 40.621 42.337 -1.716 RESID 31 (Y): H 9.356 9.356 9.273 0.083 RESID 32 (I): HA 4.413 4.413 4.299 0.114 RESID 32 (I): CA 58.090 58.090 59.624 -1.534 RESID 32 (I): CB 36.866 36.866 39.259 -2.393 RESID 32 (I): H 8.076 8.076 8.491 -0.415 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.677 ----- 0.171 RESID 4 (E): ----- -0.156 ----- -2.935 -5.716 0.079 RESID 5 (G): ----- ----- ----- -2.284 ----- 0.832 RESID 6 (E): ----- 0.066 ----- -2.542 -4.891 0.294 RESID 7 (Q): ----- -0.289 ----- -1.665 -2.229 0.096 RESID 8 (C): ----- 0.085 ----- -4.952 17.098 -0.562 RESID 9 (D): ----- 0.147 ----- -3.447 -7.074 -0.964 RESID 10 (V): ----- -0.623 ----- 0.568 -2.021 0.867 RESID 11 (E): ----- -0.130 ----- -3.547 -4.375 -0.654 RESID 12 (F): ----- 0.205 ----- -2.853 -1.793 -1.027 RESID 13 (N): ----- 0.043 ----- -0.982 -2.800 0.364 RESID 14 (P): ----- -0.488 ----- -2.229 -3.283 ----- RESID 15 (C): ----- -0.010 ----- -6.936 14.802 -1.096 RESID 16 (C): ----- 0.439 ----- -11.069 9.958 0.192 RESID 17 (P): ----- 0.353 ----- -2.503 -2.730 ----- RESID 18 (P): ----- 0.368 ----- -1.932 -1.162 ----- RESID 19 (L): ----- -0.351 ----- 0.350 -5.325 0.872 RESID 20 (T): ----- -0.048 ----- -3.287 -2.795 0.306 RESID 21 (C): ----- -0.391 ----- -5.595 10.626 -0.970 RESID 22 (I): ----- -0.061 ----- -3.856 -2.395 -0.518 RESID 23 (P): ----- 0.218 ----- -2.605 -0.700 ----- RESID 24 (G): ----- ----- ----- -0.660 ----- -0.209 RESID 25 (D): ----- 0.256 ----- -4.378 -5.655 -0.089 RESID 26 (P): ----- -0.120 ----- -2.593 -0.615 ----- RESID 27 (Y): ----- 0.187 ----- -2.381 -3.594 -0.320 RESID 28 (G): ----- ----- ----- -1.307 ----- -0.446 RESID 29 (I): ----- -0.152 ----- -0.477 -1.580 0.041 RESID 30 (C): ----- 0.013 ----- -6.367 13.832 -0.003 RESID 31 (Y): ----- 0.212 ----- -0.938 -1.716 0.083 RESID 32 (I): ----- 0.114 ----- -1.534 -2.393 -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 35 Average Difference: 0.038 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.765 ppm Count: 31 Average Difference: 2.987 +/- 2.330 ppm DATA CS_STAT_INFO CB RMS: 6.631 ppm Count: 27 Average Difference: 0.051 +/- 6.757 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 25 Average Difference: 0.123 +/- 0.573 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.436 0.165 RESID 2 (P): CA 59.993 59.993 62.966 -2.973 RESID 2 (P): CB 30.244 30.244 33.079 -2.835 RESID 3 (G): CA 39.400 39.400 44.099 -4.699 RESID 3 (G): H 7.940 7.940 7.818 0.122 RESID 4 (E): HA 3.711 3.711 3.866 -0.155 RESID 4 (E): CA 54.640 54.640 57.676 -3.036 RESID 4 (E): CB 24.145 24.145 29.814 -5.669 RESID 4 (E): H 8.371 8.371 8.310 0.061 RESID 5 (G): CA 42.803 42.803 44.997 -2.194 RESID 5 (G): H 9.308 9.308 8.588 0.720 RESID 6 (E): HA 4.579 4.579 4.548 0.031 RESID 6 (E): CA 51.761 51.761 54.262 -2.501 RESID 6 (E): CB 28.055 28.055 32.383 -4.329 RESID 6 (E): H 7.895 7.895 7.635 0.260 RESID 7 (Q): HA 4.834 4.834 4.675 0.159 RESID 7 (Q): CA 54.005 54.005 55.224 -1.219 RESID 7 (Q): CB 27.599 27.599 30.006 -2.407 RESID 7 (Q): H 8.508 8.508 8.524 -0.016 RESID 8 (C): HA 5.190 5.190 4.995 0.195 RESID 8 (C): CA 50.825 50.825 56.821 -5.996 RESID 8 (C): CB 48.493 48.493 31.029 17.464 RESID 8 (C): H 8.554 8.554 8.956 -0.402 RESID 9 (D): HA 5.262 5.262 5.100 0.162 RESID 9 (D): CA 49.421 49.421 52.887 -3.466 RESID 9 (D): CB 37.917 37.917 43.710 -5.793 RESID 9 (D): H 7.836 7.836 9.026 -1.190 RESID 10 (V): HA 3.610 3.610 4.152 -0.542 RESID 10 (V): CA 63.189 63.189 62.316 0.873 RESID 10 (V): CB 29.284 29.284 31.010 -1.726 RESID 10 (V): H 8.708 8.708 7.860 0.848 RESID 11 (E): HA 4.236 4.236 4.314 -0.078 RESID 11 (E): CA 54.259 54.259 57.371 -3.112 RESID 11 (E): CB 26.461 26.461 30.424 -3.963 RESID 11 (E): H 7.335 7.335 7.848 -0.513 RESID 12 (F): HA 4.802 4.802 4.824 -0.022 RESID 12 (F): CA 55.782 55.782 58.405 -2.623 RESID 12 (F): CB 39.222 39.222 40.738 -1.516 RESID 12 (F): H 6.967 6.967 8.033 -1.066 RESID 13 (N): HA 5.260 5.260 5.149 0.111 RESID 13 (N): CA 48.898 48.898 50.411 -1.513 RESID 13 (N): CB 36.212 36.212 39.041 -2.829 RESID 13 (N): H 8.563 8.563 8.225 0.338 RESID 14 (P): HA 4.148 4.148 4.692 -0.544 RESID 14 (P): CA 60.041 60.041 62.252 -2.211 RESID 14 (P): CB 29.383 29.383 32.668 -3.285 RESID 15 (C): HA 4.416 4.416 4.432 -0.016 RESID 15 (C): CA 53.244 53.244 60.115 -6.871 RESID 15 (C): CB 40.066 40.066 25.262 14.804 RESID 15 (C): H 7.274 7.274 8.357 -1.083 RESID 16 (C): HA 4.819 4.819 4.392 0.427 RESID 16 (C): CA 49.651 49.651 60.678 -11.027 RESID 16 (C): CB 35.224 35.224 25.269 9.955 RESID 16 (C): H 8.778 8.778 8.576 0.202 RESID 17 (P): HA 4.929 4.929 4.578 0.351 RESID 17 (P): CA 58.859 58.859 61.338 -2.479 RESID 17 (P): CB 28.059 28.059 30.784 -2.725 RESID 18 (P): HA 4.798 4.798 4.430 0.368 RESID 18 (P): CA 61.040 61.040 62.939 -1.899 RESID 18 (P): CB 28.721 28.721 29.899 -1.178 RESID 19 (L): HA 4.368 4.368 4.792 -0.424 RESID 19 (L): CA 53.855 53.855 53.461 0.394 RESID 19 (L): CB 39.047 39.047 44.411 -5.364 RESID 19 (L): H 8.766 8.766 7.926 0.840 RESID 20 (T): HA 4.514 4.514 4.574 -0.060 RESID 20 (T): CA 58.312 58.312 61.576 -3.264 RESID 20 (T): CB 68.281 68.281 71.174 -2.893 RESID 20 (T): H 8.856 8.856 8.559 0.297 RESID 21 (C): HA 4.712 4.712 5.336 -0.624 RESID 21 (C): CA 52.340 52.340 57.815 -5.475 RESID 21 (C): CB 37.187 37.187 26.721 10.466 RESID 21 (C): H 7.983 7.983 8.928 -0.945 RESID 22 (I): HA 4.664 4.664 4.710 -0.046 RESID 22 (I): CA 54.711 54.711 58.623 -3.912 RESID 22 (I): CB 38.230 38.230 40.813 -2.583 RESID 22 (I): H 8.818 8.818 9.276 -0.458 RESID 23 (P): HA 4.611 4.611 4.385 0.226 RESID 23 (P): CA 61.786 61.786 64.299 -2.513 RESID 23 (P): CB 31.453 31.453 32.194 -0.741 RESID 24 (G): CA 44.520 44.520 45.242 -0.722 RESID 24 (G): H 7.877 7.877 8.184 -0.307 RESID 25 (D): HA 5.107 5.107 4.844 0.263 RESID 25 (D): CA 48.128 48.128 52.713 -4.585 RESID 25 (D): CB 35.895 35.895 41.349 -5.454 RESID 25 (D): H 7.734 7.734 7.786 -0.052 RESID 26 (P): HA 4.297 4.297 4.355 -0.058 RESID 26 (P): CA 60.929 60.929 63.030 -2.101 RESID 26 (P): CB 31.695 31.695 32.148 -0.453 RESID 27 (Y): HA 5.447 5.447 4.923 0.524 RESID 27 (Y): CA 54.751 54.751 57.630 -2.879 RESID 27 (Y): CB 37.913 37.913 40.904 -2.991 RESID 27 (Y): H 7.474 7.474 7.704 -0.230 RESID 28 (G): CA 44.321 44.321 45.361 -1.040 RESID 28 (G): H 8.310 8.310 8.880 -0.570 RESID 29 (I): HA 4.770 4.770 4.731 0.039 RESID 29 (I): CA 56.281 56.281 57.151 -0.870 RESID 29 (I): CB 38.587 38.587 41.315 -2.728 RESID 29 (I): H 8.697 8.697 8.554 0.143 RESID 30 (C): HA 5.218 5.218 5.128 0.090 RESID 30 (C): CA 52.816 52.816 59.130 -6.314 RESID 30 (C): CB 39.043 39.043 25.185 13.858 RESID 30 (C): H 8.168 8.168 8.200 -0.032 RESID 31 (Y): HA 4.971 4.971 4.761 0.210 RESID 31 (Y): CA 54.814 54.814 55.730 -0.916 RESID 31 (Y): CB 40.621 40.621 42.356 -1.735 RESID 31 (Y): H 9.356 9.356 9.263 0.093 RESID 32 (I): HA 4.413 4.413 4.300 0.113 RESID 32 (I): CA 58.090 58.090 59.592 -1.502 RESID 32 (I): CB 36.866 36.866 39.257 -2.391 RESID 32 (I): H 8.076 8.076 8.496 -0.420 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.699 ----- 0.122 RESID 4 (E): ----- -0.155 ----- -3.036 -5.669 0.061 RESID 5 (G): ----- ----- ----- -2.194 ----- 0.720 RESID 6 (E): ----- 0.031 ----- -2.501 -4.329 0.260 RESID 7 (Q): ----- 0.159 ----- -1.219 -2.407 -0.016 RESID 8 (C): ----- 0.195 ----- -5.996 17.464 -0.402 RESID 9 (D): ----- 0.162 ----- -3.466 -5.793 -1.190 RESID 10 (V): ----- -0.542 ----- 0.873 -1.726 0.848 RESID 11 (E): ----- -0.078 ----- -3.112 -3.963 -0.513 RESID 12 (F): ----- -0.022 ----- -2.623 -1.516 -1.066 RESID 13 (N): ----- 0.111 ----- -1.513 -2.829 0.338 RESID 14 (P): ----- -0.544 ----- -2.211 -3.285 ----- RESID 15 (C): ----- -0.016 ----- -6.871 14.804 -1.083 RESID 16 (C): ----- 0.427 ----- -11.027 9.955 0.202 RESID 17 (P): ----- 0.351 ----- -2.479 -2.725 ----- RESID 18 (P): ----- 0.368 ----- -1.899 -1.178 ----- RESID 19 (L): ----- -0.424 ----- 0.394 -5.364 0.840 RESID 20 (T): ----- -0.060 ----- -3.264 -2.893 0.297 RESID 21 (C): ----- -0.624 ----- -5.475 10.466 -0.945 RESID 22 (I): ----- -0.046 ----- -3.912 -2.583 -0.458 RESID 23 (P): ----- 0.226 ----- -2.513 -0.741 ----- RESID 24 (G): ----- ----- ----- -0.722 ----- -0.307 RESID 25 (D): ----- 0.263 ----- -4.585 -5.454 -0.052 RESID 26 (P): ----- -0.058 ----- -2.101 -0.453 ----- RESID 27 (Y): ----- 0.524 ----- -2.879 -2.991 -0.230 RESID 28 (G): ----- ----- ----- -1.040 ----- -0.570 RESID 29 (I): ----- 0.039 ----- -0.870 -2.728 0.143 RESID 30 (C): ----- 0.090 ----- -6.314 13.858 -0.032 RESID 31 (Y): ----- 0.210 ----- -0.916 -1.735 0.093 RESID 32 (I): ----- 0.113 ----- -1.502 -2.391 -0.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 35 Average Difference: 0.021 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.789 ppm Count: 31 Average Difference: 2.988 +/- 2.369 ppm DATA CS_STAT_INFO CB RMS: 6.586 ppm Count: 27 Average Difference: -0.036 +/- 6.711 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 25 Average Difference: 0.134 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.445 0.156 RESID 2 (P): CA 59.993 59.993 62.967 -2.974 RESID 2 (P): CB 30.244 30.244 33.076 -2.832 RESID 3 (G): CA 39.400 39.400 44.122 -4.722 RESID 3 (G): H 7.940 7.940 7.849 0.091 RESID 4 (E): HA 3.711 3.711 3.872 -0.161 RESID 4 (E): CA 54.640 54.640 57.579 -2.939 RESID 4 (E): CB 24.145 24.145 29.893 -5.748 RESID 4 (E): H 8.371 8.371 8.294 0.077 RESID 5 (G): CA 42.803 42.803 45.059 -2.256 RESID 5 (G): H 9.308 9.308 8.527 0.781 RESID 6 (E): HA 4.579 4.579 4.509 0.070 RESID 6 (E): CA 51.761 51.761 54.335 -2.574 RESID 6 (E): CB 28.055 28.055 33.004 -4.949 RESID 6 (E): H 7.895 7.895 7.613 0.282 RESID 7 (Q): HA 4.834 4.834 4.760 0.074 RESID 7 (Q): CA 54.005 54.005 56.019 -2.014 RESID 7 (Q): CB 27.599 27.599 29.560 -1.961 RESID 7 (Q): H 8.508 8.508 8.416 0.092 RESID 8 (C): HA 5.190 5.190 5.002 0.188 RESID 8 (C): CA 50.825 50.825 55.942 -5.117 RESID 8 (C): CB 48.493 48.493 31.297 17.197 RESID 8 (C): H 8.554 8.554 9.041 -0.487 RESID 9 (D): HA 5.262 5.262 5.104 0.158 RESID 9 (D): CA 49.421 49.421 52.783 -3.362 RESID 9 (D): CB 37.917 37.917 44.154 -6.237 RESID 9 (D): H 7.836 7.836 9.013 -1.177 RESID 10 (V): HA 3.610 3.610 4.123 -0.513 RESID 10 (V): CA 63.189 63.189 62.990 0.199 RESID 10 (V): CB 29.284 29.284 31.710 -2.426 RESID 10 (V): H 8.708 8.708 7.950 0.758 RESID 11 (E): HA 4.236 4.236 4.304 -0.068 RESID 11 (E): CA 54.259 54.259 57.668 -3.409 RESID 11 (E): CB 26.461 26.461 30.200 -3.739 RESID 11 (E): H 7.335 7.335 8.104 -0.769 RESID 12 (F): HA 4.802 4.802 4.782 0.020 RESID 12 (F): CA 55.782 55.782 58.263 -2.481 RESID 12 (F): CB 39.222 39.222 40.684 -1.462 RESID 12 (F): H 6.967 6.967 8.005 -1.038 RESID 13 (N): HA 5.260 5.260 5.150 0.110 RESID 13 (N): CA 48.898 48.898 50.128 -1.230 RESID 13 (N): CB 36.212 36.212 39.035 -2.823 RESID 13 (N): H 8.563 8.563 8.278 0.285 RESID 14 (P): HA 4.148 4.148 4.845 -0.697 RESID 14 (P): CA 60.041 60.041 62.180 -2.139 RESID 14 (P): CB 29.383 29.383 33.083 -3.700 RESID 15 (C): HA 4.416 4.416 4.415 0.001 RESID 15 (C): CA 53.244 53.244 60.120 -6.876 RESID 15 (C): CB 40.066 40.066 25.275 14.791 RESID 15 (C): H 7.274 7.274 8.364 -1.090 RESID 16 (C): HA 4.819 4.819 4.374 0.445 RESID 16 (C): CA 49.651 49.651 60.737 -11.086 RESID 16 (C): CB 35.224 35.224 25.249 9.975 RESID 16 (C): H 8.778 8.778 8.580 0.198 RESID 17 (P): HA 4.929 4.929 4.578 0.351 RESID 17 (P): CA 58.859 58.859 61.341 -2.482 RESID 17 (P): CB 28.059 28.059 30.797 -2.738 RESID 18 (P): HA 4.798 4.798 4.436 0.362 RESID 18 (P): CA 61.040 61.040 62.959 -1.919 RESID 18 (P): CB 28.721 28.721 29.911 -1.190 RESID 19 (L): HA 4.368 4.368 4.815 -0.447 RESID 19 (L): CA 53.855 53.855 53.346 0.509 RESID 19 (L): CB 39.047 39.047 44.568 -5.521 RESID 19 (L): H 8.766 8.766 8.009 0.757 RESID 20 (T): HA 4.514 4.514 4.574 -0.060 RESID 20 (T): CA 58.312 58.312 61.291 -2.979 RESID 20 (T): CB 68.281 68.281 70.926 -2.645 RESID 20 (T): H 8.856 8.856 8.652 0.204 RESID 21 (C): HA 4.712 4.712 5.127 -0.415 RESID 21 (C): CA 52.340 52.340 58.036 -5.696 RESID 21 (C): CB 37.187 37.187 26.601 10.586 RESID 21 (C): H 7.983 7.983 8.972 -0.989 RESID 22 (I): HA 4.664 4.664 4.730 -0.066 RESID 22 (I): CA 54.711 54.711 58.537 -3.826 RESID 22 (I): CB 38.230 38.230 40.685 -2.455 RESID 22 (I): H 8.818 8.818 9.307 -0.489 RESID 23 (P): HA 4.611 4.611 4.373 0.238 RESID 23 (P): CA 61.786 61.786 64.480 -2.694 RESID 23 (P): CB 31.453 31.453 32.138 -0.685 RESID 24 (G): CA 44.520 44.520 45.231 -0.711 RESID 24 (G): H 7.877 7.877 8.096 -0.219 RESID 25 (D): HA 5.107 5.107 4.843 0.264 RESID 25 (D): CA 48.128 48.128 52.495 -4.367 RESID 25 (D): CB 35.895 35.895 41.502 -5.607 RESID 25 (D): H 7.734 7.734 7.786 -0.052 RESID 26 (P): HA 4.297 4.297 4.393 -0.096 RESID 26 (P): CA 60.929 60.929 63.442 -2.513 RESID 26 (P): CB 31.695 31.695 32.158 -0.463 RESID 27 (Y): HA 5.447 5.447 4.972 0.475 RESID 27 (Y): CA 54.751 54.751 57.399 -2.648 RESID 27 (Y): CB 37.913 37.913 41.069 -3.156 RESID 27 (Y): H 7.474 7.474 7.720 -0.246 RESID 28 (G): CA 44.321 44.321 45.504 -1.183 RESID 28 (G): H 8.310 8.310 8.810 -0.500 RESID 29 (I): HA 4.770 4.770 4.766 0.004 RESID 29 (I): CA 56.281 56.281 56.868 -0.587 RESID 29 (I): CB 38.587 38.587 40.405 -1.818 RESID 29 (I): H 8.697 8.697 8.657 0.040 RESID 30 (C): HA 5.218 5.218 5.187 0.031 RESID 30 (C): CA 52.816 52.816 59.232 -6.416 RESID 30 (C): CB 39.043 39.043 25.205 13.838 RESID 30 (C): H 8.168 8.168 8.196 -0.028 RESID 31 (Y): HA 4.971 4.971 4.761 0.210 RESID 31 (Y): CA 54.814 54.814 55.773 -0.959 RESID 31 (Y): CB 40.621 40.621 42.353 -1.732 RESID 31 (Y): H 9.356 9.356 9.263 0.093 RESID 32 (I): HA 4.413 4.413 4.302 0.111 RESID 32 (I): CA 58.090 58.090 59.639 -1.550 RESID 32 (I): CB 36.866 36.866 39.265 -2.399 RESID 32 (I): H 8.076 8.076 8.497 -0.421 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.722 ----- 0.091 RESID 4 (E): ----- -0.161 ----- -2.939 -5.748 0.077 RESID 5 (G): ----- ----- ----- -2.256 ----- 0.781 RESID 6 (E): ----- 0.070 ----- -2.574 -4.949 0.282 RESID 7 (Q): ----- 0.074 ----- -2.014 -1.961 0.092 RESID 8 (C): ----- 0.188 ----- -5.117 17.197 -0.487 RESID 9 (D): ----- 0.158 ----- -3.362 -6.237 -1.177 RESID 10 (V): ----- -0.513 ----- 0.199 -2.426 0.758 RESID 11 (E): ----- -0.068 ----- -3.409 -3.739 -0.769 RESID 12 (F): ----- 0.020 ----- -2.481 -1.462 -1.038 RESID 13 (N): ----- 0.110 ----- -1.230 -2.823 0.285 RESID 14 (P): ----- -0.697 ----- -2.139 -3.700 ----- RESID 15 (C): ----- 0.001 ----- -6.876 14.791 -1.090 RESID 16 (C): ----- 0.445 ----- -11.086 9.975 0.198 RESID 17 (P): ----- 0.351 ----- -2.482 -2.738 ----- RESID 18 (P): ----- 0.362 ----- -1.919 -1.190 ----- RESID 19 (L): ----- -0.447 ----- 0.509 -5.521 0.757 RESID 20 (T): ----- -0.060 ----- -2.979 -2.645 0.204 RESID 21 (C): ----- -0.415 ----- -5.696 10.586 -0.989 RESID 22 (I): ----- -0.066 ----- -3.826 -2.455 -0.489 RESID 23 (P): ----- 0.238 ----- -2.694 -0.685 ----- RESID 24 (G): ----- ----- ----- -0.711 ----- -0.219 RESID 25 (D): ----- 0.264 ----- -4.367 -5.607 -0.052 RESID 26 (P): ----- -0.096 ----- -2.513 -0.463 ----- RESID 27 (Y): ----- 0.475 ----- -2.648 -3.156 -0.246 RESID 28 (G): ----- ----- ----- -1.183 ----- -0.500 RESID 29 (I): ----- 0.004 ----- -0.587 -1.818 0.040 RESID 30 (C): ----- 0.031 ----- -6.416 13.838 -0.028 RESID 31 (Y): ----- 0.210 ----- -0.959 -1.732 0.093 RESID 32 (I): ----- 0.111 ----- -1.550 -2.399 -0.421 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 35 Average Difference: 0.022 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.766 ppm Count: 31 Average Difference: 3.000 +/- 2.314 ppm DATA CS_STAT_INFO CB RMS: 6.600 ppm Count: 27 Average Difference: -0.004 +/- 6.726 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 25 Average Difference: 0.154 +/- 0.566 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.601 4.601 4.475 0.126 RESID 2 (P): CA 59.993 59.993 62.959 -2.966 RESID 2 (P): CB 30.244 30.244 33.143 -2.899 RESID 3 (G): CA 39.400 39.400 44.313 -4.913 RESID 3 (G): H 7.940 7.940 8.055 -0.115 RESID 4 (E): HA 3.711 3.711 3.878 -0.167 RESID 4 (E): CA 54.640 54.640 57.625 -2.985 RESID 4 (E): CB 24.145 24.145 29.839 -5.694 RESID 4 (E): H 8.371 8.371 8.309 0.062 RESID 5 (G): CA 42.803 42.803 45.076 -2.273 RESID 5 (G): H 9.308 9.308 8.579 0.729 RESID 6 (E): HA 4.579 4.579 4.585 -0.006 RESID 6 (E): CA 51.761 51.761 54.197 -2.436 RESID 6 (E): CB 28.055 28.055 31.608 -3.553 RESID 6 (E): H 7.895 7.895 7.711 0.184 RESID 7 (Q): HA 4.834 4.834 4.655 0.179 RESID 7 (Q): CA 54.005 54.005 55.147 -1.142 RESID 7 (Q): CB 27.599 27.599 30.181 -2.582 RESID 7 (Q): H 8.508 8.508 8.512 -0.004 RESID 8 (C): HA 5.190 5.190 4.951 0.239 RESID 8 (C): CA 50.825 50.825 56.883 -6.058 RESID 8 (C): CB 48.493 48.493 31.074 17.419 RESID 8 (C): H 8.554 8.554 8.968 -0.414 RESID 9 (D): HA 5.262 5.262 5.133 0.130 RESID 9 (D): CA 49.421 49.421 53.011 -3.590 RESID 9 (D): CB 37.917 37.917 44.025 -6.108 RESID 9 (D): H 7.836 7.836 9.040 -1.204 RESID 10 (V): HA 3.610 3.610 4.167 -0.557 RESID 10 (V): CA 63.189 63.189 63.244 -0.055 RESID 10 (V): CB 29.284 29.284 31.669 -2.385 RESID 10 (V): H 8.708 8.708 7.851 0.857 RESID 11 (E): HA 4.236 4.236 4.284 -0.048 RESID 11 (E): CA 54.259 54.259 57.513 -3.254 RESID 11 (E): CB 26.461 26.461 30.153 -3.692 RESID 11 (E): H 7.335 7.335 7.941 -0.606 RESID 12 (F): HA 4.802 4.802 4.798 0.004 RESID 12 (F): CA 55.782 55.782 58.323 -2.541 RESID 12 (F): CB 39.222 39.222 40.720 -1.498 RESID 12 (F): H 6.967 6.967 8.018 -1.051 RESID 13 (N): HA 5.260 5.260 5.159 0.101 RESID 13 (N): CA 48.898 48.898 50.135 -1.237 RESID 13 (N): CB 36.212 36.212 39.022 -2.810 RESID 13 (N): H 8.563 8.563 8.291 0.272 RESID 14 (P): HA 4.148 4.148 4.828 -0.680 RESID 14 (P): CA 60.041 60.041 62.189 -2.148 RESID 14 (P): CB 29.383 29.383 33.085 -3.702 RESID 15 (C): HA 4.416 4.416 4.423 -0.007 RESID 15 (C): CA 53.244 53.244 60.051 -6.807 RESID 15 (C): CB 40.066 40.066 25.291 14.775 RESID 15 (C): H 7.274 7.274 8.359 -1.085 RESID 16 (C): HA 4.819 4.819 4.387 0.432 RESID 16 (C): CA 49.651 49.651 60.700 -11.049 RESID 16 (C): CB 35.224 35.224 25.259 9.965 RESID 16 (C): H 8.778 8.778 8.579 0.199 RESID 17 (P): HA 4.929 4.929 4.579 0.350 RESID 17 (P): CA 58.859 58.859 61.324 -2.465 RESID 17 (P): CB 28.059 28.059 30.796 -2.737 RESID 18 (P): HA 4.798 4.798 4.433 0.365 RESID 18 (P): CA 61.040 61.040 62.951 -1.911 RESID 18 (P): CB 28.721 28.721 29.872 -1.151 RESID 19 (L): HA 4.368 4.368 4.817 -0.449 RESID 19 (L): CA 53.855 53.855 53.391 0.464 RESID 19 (L): CB 39.047 39.047 44.538 -5.491 RESID 19 (L): H 8.766 8.766 7.951 0.815 RESID 20 (T): HA 4.514 4.514 4.582 -0.068 RESID 20 (T): CA 58.312 58.312 61.605 -3.293 RESID 20 (T): CB 68.281 68.281 71.237 -2.956 RESID 20 (T): H 8.856 8.856 8.629 0.227 RESID 21 (C): HA 4.712 4.712 5.282 -0.570 RESID 21 (C): CA 52.340 52.340 57.860 -5.520 RESID 21 (C): CB 37.187 37.187 26.643 10.544 RESID 21 (C): H 7.983 7.983 8.945 -0.962 RESID 22 (I): HA 4.664 4.664 4.706 -0.042 RESID 22 (I): CA 54.711 54.711 58.641 -3.930 RESID 22 (I): CB 38.230 38.230 40.813 -2.583 RESID 22 (I): H 8.818 8.818 9.282 -0.464 RESID 23 (P): HA 4.611 4.611 4.383 0.228 RESID 23 (P): CA 61.786 61.786 64.342 -2.556 RESID 23 (P): CB 31.453 31.453 32.189 -0.736 RESID 24 (G): CA 44.520 44.520 45.243 -0.723 RESID 24 (G): H 7.877 7.877 8.198 -0.321 RESID 25 (D): HA 5.107 5.107 4.902 0.205 RESID 25 (D): CA 48.128 48.128 51.989 -3.861 RESID 25 (D): CB 35.895 35.895 40.791 -4.896 RESID 25 (D): H 7.734 7.734 7.797 -0.063 RESID 26 (P): HA 4.297 4.297 4.333 -0.036 RESID 26 (P): CA 60.929 60.929 62.989 -2.060 RESID 26 (P): CB 31.695 31.695 32.447 -0.752 RESID 27 (Y): HA 5.447 5.447 5.003 0.444 RESID 27 (Y): CA 54.751 54.751 57.616 -2.865 RESID 27 (Y): CB 37.913 37.913 41.193 -3.280 RESID 27 (Y): H 7.474 7.474 7.442 0.032 RESID 28 (G): CA 44.321 44.321 45.494 -1.173 RESID 28 (G): H 8.310 8.310 8.872 -0.562 RESID 29 (I): HA 4.770 4.770 4.718 0.052 RESID 29 (I): CA 56.281 56.281 57.185 -0.905 RESID 29 (I): CB 38.587 38.587 41.307 -2.720 RESID 29 (I): H 8.697 8.697 8.525 0.172 RESID 30 (C): HA 5.218 5.218 5.080 0.138 RESID 30 (C): CA 52.816 52.816 59.214 -6.398 RESID 30 (C): CB 39.043 39.043 25.203 13.840 RESID 30 (C): H 8.168 8.168 8.209 -0.041 RESID 31 (Y): HA 4.971 4.971 4.768 0.203 RESID 31 (Y): CA 54.814 54.814 55.739 -0.925 RESID 31 (Y): CB 40.621 40.621 42.376 -1.755 RESID 31 (Y): H 9.356 9.356 9.293 0.063 RESID 32 (I): HA 4.413 4.413 4.307 0.106 RESID 32 (I): CA 58.090 58.090 59.566 -1.476 RESID 32 (I): CB 36.866 36.866 39.262 -2.396 RESID 32 (I): H 8.076 8.076 8.495 -0.419 N HA C CA CB H RESID 3 (G): ----- ----- ----- -4.913 ----- -0.115 RESID 4 (E): ----- -0.167 ----- -2.985 -5.694 0.062 RESID 5 (G): ----- ----- ----- -2.273 ----- 0.729 RESID 6 (E): ----- -0.006 ----- -2.436 -3.553 0.184 RESID 7 (Q): ----- 0.179 ----- -1.142 -2.582 -0.004 RESID 8 (C): ----- 0.239 ----- -6.058 17.419 -0.414 RESID 9 (D): ----- 0.130 ----- -3.590 -6.108 -1.204 RESID 10 (V): ----- -0.557 ----- -0.055 -2.385 0.857 RESID 11 (E): ----- -0.048 ----- -3.254 -3.692 -0.606 RESID 12 (F): ----- 0.004 ----- -2.541 -1.498 -1.051 RESID 13 (N): ----- 0.101 ----- -1.237 -2.810 0.272 RESID 14 (P): ----- -0.680 ----- -2.148 -3.702 ----- RESID 15 (C): ----- -0.007 ----- -6.807 14.775 -1.085 RESID 16 (C): ----- 0.432 ----- -11.049 9.965 0.199 RESID 17 (P): ----- 0.350 ----- -2.465 -2.737 ----- RESID 18 (P): ----- 0.365 ----- -1.911 -1.151 ----- RESID 19 (L): ----- -0.449 ----- 0.464 -5.491 0.815 RESID 20 (T): ----- -0.068 ----- -3.293 -2.956 0.227 RESID 21 (C): ----- -0.570 ----- -5.520 10.544 -0.962 RESID 22 (I): ----- -0.042 ----- -3.930 -2.583 -0.464 RESID 23 (P): ----- 0.228 ----- -2.556 -0.736 ----- RESID 24 (G): ----- ----- ----- -0.723 ----- -0.321 RESID 25 (D): ----- 0.205 ----- -3.861 -4.896 -0.063 RESID 26 (P): ----- -0.036 ----- -2.060 -0.752 ----- RESID 27 (Y): ----- 0.444 ----- -2.865 -3.280 0.032 RESID 28 (G): ----- ----- ----- -1.173 ----- -0.562 RESID 29 (I): ----- 0.052 ----- -0.905 -2.720 0.172 RESID 30 (C): ----- 0.138 ----- -6.398 13.840 -0.041 RESID 31 (Y): ----- 0.203 ----- -0.925 -1.755 0.063 RESID 32 (I): ----- 0.106 ----- -1.476 -2.396 -0.419 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 35 Average Difference: 0.023 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.779 ppm Count: 31 Average Difference: 3.002 +/- 2.334 ppm DATA CS_STAT_INFO CB RMS: 6.585 ppm Count: 27 Average Difference: -0.006 +/- 6.710 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 25 Average Difference: 0.148 +/- 0.564 ppm