For BMRB entry 18363: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 124.377 -2.234 RESID 2 (C): HA 4.867 4.867 4.376 0.491 RESID 2 (C): H 8.875 8.875 8.151 0.724 RESID 3 (H): N 121.482 121.482 121.703 -0.221 RESID 3 (H): HA 4.738 4.738 5.290 -0.552 RESID 3 (H): CA 52.500 52.500 55.013 -2.513 RESID 3 (H): CB 26.230 26.230 31.927 -5.697 RESID 3 (H): H 9.010 9.010 7.936 1.074 RESID 4 (I): N 123.626 123.626 117.511 6.115 RESID 4 (I): HA 4.189 4.189 4.565 -0.376 RESID 4 (I): CA 58.576 58.576 60.094 -1.518 RESID 4 (I): CB 35.731 35.731 39.754 -4.023 RESID 4 (I): H 8.425 8.425 8.354 0.071 RESID 5 (R): N 126.410 126.410 119.184 7.226 RESID 5 (R): HA 4.414 4.414 4.409 0.005 RESID 5 (R): CA 53.653 53.653 55.914 -2.261 RESID 5 (R): CB 29.043 29.043 30.502 -1.459 RESID 5 (R): H 8.711 8.711 8.469 0.242 RESID 6 (R): N 122.179 122.179 124.278 -2.099 RESID 6 (R): HA 4.367 4.367 4.151 0.216 RESID 6 (R): CA 52.886 52.886 56.543 -3.657 RESID 6 (R): CB 28.586 28.586 29.885 -1.299 RESID 6 (R): H 8.325 8.325 8.153 0.172 RESID 7 (K): N 123.819 123.819 125.921 -2.102 RESID 7 (K): HA 4.476 4.476 4.336 0.140 RESID 7 (K): CA 51.935 51.935 55.013 -3.078 RESID 7 (K): CB 29.578 29.578 31.215 -1.637 RESID 7 (K): H 8.447 8.447 8.100 0.347 RESID 8 (P): HA 4.393 4.393 4.430 -0.037 RESID 8 (P): CA 60.435 60.435 63.118 -2.683 RESID 8 (P): CB 29.255 29.255 32.118 -2.863 RESID 9 (K): N 120.323 120.323 121.604 -1.281 RESID 9 (K): HA 4.166 4.166 4.460 -0.294 RESID 9 (K): CA 54.057 54.057 56.459 -2.402 RESID 9 (K): CB 29.997 29.997 33.717 -3.720 RESID 9 (K): H 8.399 8.399 7.737 0.662 RESID 10 (F): N 121.894 121.894 119.447 2.447 RESID 10 (F): HA 4.688 4.688 4.309 0.379 RESID 10 (F): CA 55.395 55.395 60.122 -4.727 RESID 10 (F): CB 37.156 37.156 38.764 -1.608 RESID 10 (F): H 8.053 8.053 8.760 -0.707 RESID 11 (R): N 122.102 122.102 121.739 0.363 RESID 11 (R): HA 4.269 4.269 4.340 -0.071 RESID 11 (R): CA 53.554 53.554 55.014 -1.460 RESID 11 (R): CB 28.504 28.504 31.436 -2.932 RESID 11 (R): H 8.213 8.213 7.962 0.251 RESID 12 (K): N 121.158 121.158 120.118 1.040 RESID 12 (K): HA 4.215 4.215 4.512 -0.297 RESID 12 (K): CA 53.741 53.741 56.510 -2.769 RESID 12 (K): CB 29.790 29.790 32.833 -3.043 RESID 12 (K): H 8.188 8.188 8.392 -0.204 RESID 13 (F): N 119.869 119.869 120.815 -0.946 RESID 13 (F): HA 4.668 4.668 4.530 0.138 RESID 13 (F): CA 54.624 54.624 58.482 -3.858 RESID 13 (F): CB 40.464 40.464 39.825 0.639 RESID 13 (F): H 8.042 8.042 8.136 -0.094 RESID 14 (K): N 122.425 122.425 120.829 1.596 RESID 14 (K): HA 4.228 4.228 4.296 -0.068 RESID 14 (K): CA 57.694 57.694 54.706 2.988 RESID 14 (K): CB 29.816 29.816 34.908 -5.092 RESID 14 (K): H 8.297 8.297 8.274 0.023 RESID 15 (L): N 118.890 118.890 118.681 0.209 RESID 15 (L): HA 4.406 4.406 2.942 1.464 RESID 15 (L): CA 52.480 52.480 54.722 -2.242 RESID 15 (L): CB 40.168 40.168 39.221 0.947 RESID 15 (L): H 8.064 8.064 6.633 1.431 RESID 16 (Y): N 120.952 120.952 115.484 5.468 RESID 16 (Y): HA 4.583 4.583 4.514 0.069 RESID 16 (Y): CA 54.902 54.902 56.358 -1.456 RESID 16 (Y): CB 39.033 39.033 38.506 0.527 RESID 16 (Y): H 8.382 8.382 7.130 1.252 RESID 17 (H): N 120.795 120.795 120.372 0.423 RESID 17 (H): HA 4.526 4.526 4.481 0.045 RESID 17 (H): CA 51.935 51.935 57.788 -5.853 RESID 17 (H): CB 26.308 26.308 28.665 -2.357 RESID 17 (H): H 8.524 8.524 8.923 -0.399 RESID 18 (E): N 122.417 122.417 123.672 -1.255 RESID 18 (E): HA 4.340 4.340 4.694 -0.354 RESID 18 (E): CA 52.989 52.989 55.310 -2.321 RESID 18 (E): CB 26.490 26.490 31.933 -5.443 RESID 18 (E): H 8.489 8.489 8.160 0.329 RESID 19 (G): N 110.487 110.487 109.812 0.675 RESID 19 (G): CA 42.690 42.690 45.902 -3.212 RESID 19 (G): H 8.504 8.504 8.402 0.102 RESID 20 (K): N 120.892 120.892 119.709 1.183 RESID 20 (K): HA 4.278 4.278 4.584 -0.306 RESID 20 (K): CB 29.824 29.824 32.408 -2.584 RESID 20 (K): H 8.348 8.348 8.328 0.020 RESID 21 (F): N 119.510 119.510 121.179 -1.669 RESID 21 (F): HA 4.661 4.661 4.601 0.060 RESID 21 (F): CA 54.625 54.625 57.367 -2.741 RESID 21 (F): CB 39.439 39.439 39.854 -0.415 RESID 21 (F): H 8.196 8.196 8.215 -0.019 RESID 22 (W): N 120.353 120.353 123.398 -3.045 RESID 22 (W): HA 5.003 5.003 5.085 -0.082 RESID 22 (W): CA 53.793 53.793 56.309 -2.516 RESID 22 (W): CB 26.551 26.551 31.424 -4.873 RESID 22 (W): H 8.292 8.292 8.099 0.193 RESID 23 (C): N 122.911 122.911 123.072 -0.161 RESID 23 (C): HA 4.989 4.989 4.588 0.401 RESID 23 (C): CA 49.940 49.940 58.390 -8.450 RESID 23 (C): CB 38.541 38.541 26.040 12.501 RESID 23 (C): H 8.671 8.671 8.602 0.069 N HA C CA CB H RESID 3 (H): -0.221 -0.552 ----- -2.513 -5.697 1.074 RESID 4 (I): 6.115 -0.376 ----- -1.518 -4.023 0.071 RESID 5 (R): 7.226 0.005 ----- -2.261 -1.459 0.242 RESID 6 (R): -2.099 0.216 ----- -3.657 -1.299 0.172 RESID 7 (K): -2.102 0.140 ----- -3.078 -1.637 0.347 RESID 8 (P): ----- -0.037 ----- -2.683 -2.863 ----- RESID 9 (K): -1.281 -0.294 ----- -2.402 -3.720 0.662 RESID 10 (F): 2.447 0.379 ----- -4.727 -1.608 -0.707 RESID 11 (R): 0.363 -0.071 ----- -1.460 -2.932 0.251 RESID 12 (K): 1.040 -0.297 ----- -2.769 -3.043 -0.204 RESID 13 (F): -0.946 0.138 ----- -3.858 0.639 -0.094 RESID 14 (K): 1.596 -0.068 ----- 2.988 -5.092 0.023 RESID 15 (L): 0.209 1.464 ----- -2.242 0.947 1.431 RESID 16 (Y): 5.468 0.069 ----- -1.456 0.527 1.252 RESID 17 (H): 0.423 0.045 ----- -5.853 -2.357 -0.399 RESID 18 (E): -1.255 -0.354 ----- -2.321 -5.443 0.329 RESID 19 (G): 0.675 ----- ----- -3.212 ----- 0.102 RESID 20 (K): 1.183 -0.306 ----- ----- -2.584 0.020 RESID 21 (F): -1.669 0.060 ----- -2.741 -0.415 -0.019 RESID 22 (W): -3.045 -0.082 ----- -2.516 -4.873 0.193 RESID 23 (C): -0.161 0.401 ----- -8.450 12.501 0.069 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 21 Average Difference: -0.559 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 23 Average Difference: -0.044 +/- 0.405 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: 3.520 ppm Count: 20 Average Difference: 2.837 +/- 2.139 ppm DATA CS_STAT_INFO CB RMS: 4.166 ppm Count: 20 Average Difference: 1.722 +/- 3.893 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 21 Average Difference: -0.264 +/- 0.520 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 123.083 -0.940 RESID 2 (C): HA 4.867 4.867 4.460 0.407 RESID 2 (C): H 8.875 8.875 8.423 0.452 RESID 3 (H): N 121.482 121.482 121.219 0.263 RESID 3 (H): HA 4.738 4.738 4.910 -0.172 RESID 3 (H): CA 52.500 52.500 55.029 -2.529 RESID 3 (H): CB 26.230 26.230 29.795 -3.565 RESID 3 (H): H 9.010 9.010 8.094 0.916 RESID 4 (I): N 123.626 123.626 121.059 2.567 RESID 4 (I): HA 4.189 4.189 4.119 0.070 RESID 4 (I): CA 58.576 58.576 61.541 -2.965 RESID 4 (I): CB 35.731 35.731 39.024 -3.293 RESID 4 (I): H 8.425 8.425 8.485 -0.060 RESID 5 (R): N 126.410 126.410 119.676 6.734 RESID 5 (R): HA 4.414 4.414 4.375 0.039 RESID 5 (R): CA 53.653 53.653 55.905 -2.252 RESID 5 (R): CB 29.043 29.043 30.665 -1.622 RESID 5 (R): H 8.711 8.711 8.321 0.390 RESID 6 (R): N 122.179 122.179 122.789 -0.610 RESID 6 (R): HA 4.367 4.367 4.120 0.247 RESID 6 (R): CA 52.886 52.886 56.694 -3.808 RESID 6 (R): CB 28.586 28.586 29.794 -1.208 RESID 6 (R): H 8.325 8.325 8.230 0.095 RESID 7 (K): N 123.819 123.819 126.756 -2.937 RESID 7 (K): HA 4.476 4.476 4.403 0.073 RESID 7 (K): CA 51.935 51.935 54.852 -2.917 RESID 7 (K): CB 29.578 29.578 32.203 -2.625 RESID 7 (K): H 8.447 8.447 8.238 0.209 RESID 8 (P): HA 4.393 4.393 4.459 -0.066 RESID 8 (P): CA 60.435 60.435 63.396 -2.961 RESID 8 (P): CB 29.255 29.255 32.047 -2.792 RESID 9 (K): N 120.323 120.323 121.206 -0.883 RESID 9 (K): HA 4.166 4.166 4.480 -0.314 RESID 9 (K): CA 54.057 54.057 55.753 -1.696 RESID 9 (K): CB 29.997 29.997 33.118 -3.121 RESID 9 (K): H 8.399 8.399 7.669 0.730 RESID 10 (F): N 121.894 121.894 119.402 2.492 RESID 10 (F): HA 4.688 4.688 4.293 0.395 RESID 10 (F): CA 55.395 55.395 60.264 -4.869 RESID 10 (F): CB 37.156 37.156 38.115 -0.959 RESID 10 (F): H 8.053 8.053 9.035 -0.982 RESID 11 (R): N 122.102 122.102 120.987 1.115 RESID 11 (R): HA 4.269 4.269 4.514 -0.245 RESID 11 (R): CA 53.554 53.554 55.219 -1.665 RESID 11 (R): CB 28.504 28.504 32.036 -3.532 RESID 11 (R): H 8.213 8.213 7.773 0.440 RESID 12 (K): N 121.158 121.158 121.384 -0.226 RESID 12 (K): HA 4.215 4.215 4.129 0.086 RESID 12 (K): CA 53.741 53.741 57.361 -3.620 RESID 12 (K): CB 29.790 29.790 32.363 -2.573 RESID 12 (K): H 8.188 8.188 8.502 -0.314 RESID 13 (F): N 119.869 119.869 121.109 -1.240 RESID 13 (F): HA 4.668 4.668 4.749 -0.081 RESID 13 (F): CA 54.624 54.624 56.828 -2.204 RESID 13 (F): CB 40.464 40.464 40.000 0.464 RESID 13 (F): H 8.042 8.042 7.839 0.203 RESID 14 (K): N 122.425 122.425 123.705 -1.280 RESID 14 (K): HA 4.228 4.228 4.243 -0.015 RESID 14 (K): CA 57.694 57.694 54.859 2.835 RESID 14 (K): CB 29.816 29.816 34.795 -4.979 RESID 14 (K): H 8.297 8.297 8.743 -0.446 RESID 15 (L): N 118.890 118.890 118.538 0.352 RESID 15 (L): HA 4.406 4.406 2.809 1.597 RESID 15 (L): CA 52.480 52.480 54.668 -2.188 RESID 15 (L): CB 40.168 40.168 38.970 1.198 RESID 15 (L): H 8.064 8.064 6.589 1.475 RESID 16 (Y): N 120.952 120.952 115.767 5.185 RESID 16 (Y): HA 4.583 4.583 4.370 0.213 RESID 16 (Y): CA 54.902 54.902 56.090 -1.188 RESID 16 (Y): CB 39.033 39.033 38.307 0.726 RESID 16 (Y): H 8.382 8.382 6.959 1.423 RESID 17 (H): N 120.795 120.795 119.903 0.892 RESID 17 (H): HA 4.526 4.526 4.499 0.027 RESID 17 (H): CA 51.935 51.935 57.887 -5.952 RESID 17 (H): CB 26.308 26.308 28.336 -2.028 RESID 17 (H): H 8.524 8.524 8.846 -0.322 RESID 18 (E): N 122.417 122.417 123.542 -1.125 RESID 18 (E): HA 4.340 4.340 4.716 -0.376 RESID 18 (E): CA 52.989 52.989 55.205 -2.216 RESID 18 (E): CB 26.490 26.490 31.982 -5.492 RESID 18 (E): H 8.489 8.489 8.179 0.310 RESID 19 (G): N 110.487 110.487 109.518 0.969 RESID 19 (G): CA 42.690 42.690 45.678 -2.988 RESID 19 (G): H 8.504 8.504 8.392 0.112 RESID 20 (K): N 120.892 120.892 119.807 1.085 RESID 20 (K): HA 4.278 4.278 4.621 -0.343 RESID 20 (K): CB 29.824 29.824 32.427 -2.603 RESID 20 (K): H 8.348 8.348 8.342 0.006 RESID 21 (F): N 119.510 119.510 121.521 -2.011 RESID 21 (F): HA 4.661 4.661 4.646 0.015 RESID 21 (F): CA 54.625 54.625 57.945 -3.320 RESID 21 (F): CB 39.439 39.439 39.909 -0.470 RESID 21 (F): H 8.196 8.196 8.413 -0.217 RESID 22 (W): N 120.353 120.353 125.150 -4.797 RESID 22 (W): HA 5.003 5.003 5.118 -0.115 RESID 22 (W): CA 53.793 53.793 56.536 -2.743 RESID 22 (W): CB 26.551 26.551 31.682 -5.131 RESID 22 (W): H 8.292 8.292 8.197 0.095 RESID 23 (C): N 122.911 122.911 123.240 -0.329 RESID 23 (C): HA 4.989 4.989 4.543 0.446 RESID 23 (C): CA 49.940 49.940 58.988 -9.048 RESID 23 (C): CB 38.541 38.541 26.805 11.736 RESID 23 (C): H 8.671 8.671 8.635 0.036 N HA C CA CB H RESID 3 (H): 0.263 -0.172 ----- -2.529 -3.565 0.916 RESID 4 (I): 2.567 0.070 ----- -2.965 -3.293 -0.060 RESID 5 (R): 6.734 0.039 ----- -2.252 -1.622 0.390 RESID 6 (R): -0.610 0.247 ----- -3.808 -1.208 0.095 RESID 7 (K): -2.937 0.073 ----- -2.917 -2.625 0.209 RESID 8 (P): ----- -0.066 ----- -2.961 -2.792 ----- RESID 9 (K): -0.883 -0.314 ----- -1.696 -3.121 0.730 RESID 10 (F): 2.492 0.395 ----- -4.869 -0.959 -0.982 RESID 11 (R): 1.115 -0.245 ----- -1.665 -3.532 0.440 RESID 12 (K): -0.226 0.086 ----- -3.620 -2.573 -0.314 RESID 13 (F): -1.240 -0.081 ----- -2.204 0.464 0.203 RESID 14 (K): -1.280 -0.015 ----- 2.835 -4.979 -0.446 RESID 15 (L): 0.352 1.597 ----- -2.188 1.198 1.475 RESID 16 (Y): 5.185 0.213 ----- -1.188 0.726 1.423 RESID 17 (H): 0.892 0.027 ----- -5.952 -2.028 -0.322 RESID 18 (E): -1.125 -0.376 ----- -2.216 -5.492 0.310 RESID 19 (G): 0.969 ----- ----- -2.988 ----- 0.112 RESID 20 (K): 1.085 -0.343 ----- ----- -2.603 0.006 RESID 21 (F): -2.011 0.015 ----- -3.320 -0.470 -0.217 RESID 22 (W): -4.797 -0.115 ----- -2.743 -5.131 0.095 RESID 23 (C): -0.329 0.446 ----- -9.048 11.736 0.036 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 21 Average Difference: -0.251 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 23 Average Difference: -0.083 +/- 0.400 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: 3.628 ppm Count: 20 Average Difference: 2.915 +/- 2.217 ppm DATA CS_STAT_INFO CB RMS: 3.901 ppm Count: 20 Average Difference: 1.593 +/- 3.653 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 21 Average Difference: -0.217 +/- 0.582 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 124.507 -2.364 RESID 2 (C): HA 4.867 4.867 4.435 0.432 RESID 2 (C): H 8.875 8.875 8.163 0.712 RESID 3 (H): N 121.482 121.482 124.815 -3.333 RESID 3 (H): HA 4.738 4.738 5.146 -0.408 RESID 3 (H): CA 52.500 52.500 55.746 -3.246 RESID 3 (H): CB 26.230 26.230 31.485 -5.255 RESID 3 (H): H 9.010 9.010 8.416 0.594 RESID 4 (I): N 123.626 123.626 124.415 -0.789 RESID 4 (I): HA 4.189 4.189 4.410 -0.221 RESID 4 (I): CA 58.576 58.576 60.271 -1.695 RESID 4 (I): CB 35.731 35.731 40.088 -4.357 RESID 4 (I): H 8.425 8.425 8.376 0.049 RESID 5 (R): N 126.410 126.410 119.965 6.445 RESID 5 (R): HA 4.414 4.414 4.469 -0.055 RESID 5 (R): CA 53.653 53.653 55.753 -2.100 RESID 5 (R): CB 29.043 29.043 31.016 -1.973 RESID 5 (R): H 8.711 8.711 8.294 0.417 RESID 6 (R): N 122.179 122.179 122.683 -0.504 RESID 6 (R): HA 4.367 4.367 4.157 0.210 RESID 6 (R): CA 52.886 52.886 56.656 -3.770 RESID 6 (R): CB 28.586 28.586 29.379 -0.793 RESID 6 (R): H 8.325 8.325 8.274 0.050 RESID 7 (K): N 123.819 123.819 125.188 -1.369 RESID 7 (K): HA 4.476 4.476 4.379 0.097 RESID 7 (K): CA 51.935 51.935 54.527 -2.592 RESID 7 (K): CB 29.578 29.578 31.596 -2.018 RESID 7 (K): H 8.447 8.447 8.233 0.214 RESID 8 (P): HA 4.393 4.393 4.335 0.058 RESID 8 (P): CA 60.435 60.435 63.327 -2.892 RESID 8 (P): CB 29.255 29.255 32.153 -2.898 RESID 9 (K): N 120.323 120.323 121.241 -0.918 RESID 9 (K): HA 4.166 4.166 4.470 -0.304 RESID 9 (K): CA 54.057 54.057 55.577 -1.520 RESID 9 (K): CB 29.997 29.997 33.136 -3.139 RESID 9 (K): H 8.399 8.399 7.844 0.555 RESID 10 (F): N 121.894 121.894 119.630 2.264 RESID 10 (F): HA 4.688 4.688 4.267 0.421 RESID 10 (F): CA 55.395 55.395 60.266 -4.871 RESID 10 (F): CB 37.156 37.156 38.520 -1.364 RESID 10 (F): H 8.053 8.053 9.120 -1.067 RESID 11 (R): N 122.102 122.102 122.656 -0.554 RESID 11 (R): HA 4.269 4.269 4.301 -0.032 RESID 11 (R): CA 53.554 53.554 55.010 -1.456 RESID 11 (R): CB 28.504 28.504 31.356 -2.852 RESID 11 (R): H 8.213 8.213 7.975 0.238 RESID 12 (K): N 121.158 121.158 120.171 0.987 RESID 12 (K): HA 4.215 4.215 4.348 -0.133 RESID 12 (K): CA 53.741 53.741 56.277 -2.536 RESID 12 (K): CB 29.790 29.790 32.835 -3.045 RESID 12 (K): H 8.188 8.188 8.349 -0.161 RESID 13 (F): N 119.869 119.869 121.306 -1.437 RESID 13 (F): HA 4.668 4.668 4.503 0.165 RESID 13 (F): CA 54.624 54.624 58.099 -3.475 RESID 13 (F): CB 40.464 40.464 39.628 0.836 RESID 13 (F): H 8.042 8.042 8.119 -0.077 RESID 14 (K): N 122.425 122.425 124.066 -1.641 RESID 14 (K): HA 4.228 4.228 4.318 -0.090 RESID 14 (K): CA 57.694 57.694 55.115 2.579 RESID 14 (K): CB 29.816 29.816 34.225 -4.409 RESID 14 (K): H 8.297 8.297 8.466 -0.169 RESID 15 (L): N 118.890 118.890 118.587 0.303 RESID 15 (L): HA 4.406 4.406 2.784 1.622 RESID 15 (L): CA 52.480 52.480 54.569 -2.089 RESID 15 (L): CB 40.168 40.168 38.896 1.272 RESID 15 (L): H 8.064 8.064 6.611 1.453 RESID 16 (Y): N 120.952 120.952 116.169 4.783 RESID 16 (Y): HA 4.583 4.583 4.353 0.230 RESID 16 (Y): CA 54.902 54.902 56.237 -1.335 RESID 16 (Y): CB 39.033 39.033 38.318 0.715 RESID 16 (Y): H 8.382 8.382 7.165 1.217 RESID 17 (H): N 120.795 120.795 120.985 -0.190 RESID 17 (H): HA 4.526 4.526 4.399 0.127 RESID 17 (H): CA 51.935 51.935 57.273 -5.338 RESID 17 (H): CB 26.308 26.308 28.957 -2.649 RESID 17 (H): H 8.524 8.524 8.775 -0.251 RESID 18 (E): N 122.417 122.417 124.844 -2.427 RESID 18 (E): HA 4.340 4.340 4.594 -0.254 RESID 18 (E): CA 52.989 52.989 55.364 -2.375 RESID 18 (E): CB 26.490 26.490 31.895 -5.405 RESID 18 (E): H 8.489 8.489 8.311 0.178 RESID 19 (G): N 110.487 110.487 110.511 -0.024 RESID 19 (G): CA 42.690 42.690 45.635 -2.945 RESID 19 (G): H 8.504 8.504 8.588 -0.084 RESID 20 (K): N 120.892 120.892 120.437 0.455 RESID 20 (K): HA 4.278 4.278 4.606 -0.328 RESID 20 (K): CB 29.824 29.824 32.873 -3.049 RESID 20 (K): H 8.348 8.348 8.456 -0.108 RESID 21 (F): N 119.510 119.510 121.395 -1.885 RESID 21 (F): HA 4.661 4.661 4.611 0.050 RESID 21 (F): CA 54.625 54.625 57.832 -3.207 RESID 21 (F): CB 39.439 39.439 39.895 -0.456 RESID 21 (F): H 8.196 8.196 8.381 -0.185 RESID 22 (W): N 120.353 120.353 121.627 -1.274 RESID 22 (W): HA 5.003 5.003 5.055 -0.052 RESID 22 (W): CA 53.793 53.793 56.063 -2.270 RESID 22 (W): CB 26.551 26.551 32.340 -5.790 RESID 22 (W): H 8.292 8.292 8.129 0.163 RESID 23 (C): N 122.911 122.911 122.308 0.603 RESID 23 (C): HA 4.989 4.989 4.549 0.440 RESID 23 (C): CA 49.940 49.940 58.509 -8.569 RESID 23 (C): CB 38.541 38.541 27.578 10.963 RESID 23 (C): H 8.671 8.671 8.539 0.132 N HA C CA CB H RESID 3 (H): -3.333 -0.408 ----- -3.246 -5.255 0.594 RESID 4 (I): -0.789 -0.221 ----- -1.695 -4.357 0.049 RESID 5 (R): 6.445 -0.055 ----- -2.100 -1.973 0.417 RESID 6 (R): -0.504 0.210 ----- -3.770 -0.793 0.050 RESID 7 (K): -1.369 0.097 ----- -2.592 -2.018 0.214 RESID 8 (P): ----- 0.058 ----- -2.892 -2.898 ----- RESID 9 (K): -0.918 -0.304 ----- -1.520 -3.139 0.555 RESID 10 (F): 2.264 0.421 ----- -4.871 -1.364 -1.067 RESID 11 (R): -0.554 -0.032 ----- -1.456 -2.852 0.238 RESID 12 (K): 0.987 -0.133 ----- -2.536 -3.045 -0.161 RESID 13 (F): -1.437 0.165 ----- -3.475 0.836 -0.077 RESID 14 (K): -1.641 -0.090 ----- 2.579 -4.409 -0.169 RESID 15 (L): 0.303 1.622 ----- -2.089 1.272 1.453 RESID 16 (Y): 4.783 0.230 ----- -1.335 0.715 1.217 RESID 17 (H): -0.190 0.127 ----- -5.338 -2.649 -0.251 RESID 18 (E): -2.427 -0.254 ----- -2.375 -5.405 0.178 RESID 19 (G): -0.024 ----- ----- -2.945 ----- -0.084 RESID 20 (K): 0.455 -0.328 ----- ----- -3.049 -0.108 RESID 21 (F): -1.885 0.050 ----- -3.207 -0.456 -0.185 RESID 22 (W): -1.274 -0.052 ----- -2.270 -5.790 0.163 RESID 23 (C): 0.603 0.440 ----- -8.569 10.963 0.132 DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 21 Average Difference: 0.137 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 23 Average Difference: -0.090 +/- 0.409 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: 3.451 ppm Count: 20 Average Difference: 2.785 +/- 2.091 ppm DATA CS_STAT_INFO CB RMS: 3.965 ppm Count: 20 Average Difference: 1.783 +/- 3.633 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 21 Average Difference: -0.184 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 119.951 2.192 RESID 2 (C): HA 4.867 4.867 5.163 -0.296 RESID 2 (C): H 8.875 8.875 9.038 -0.163 RESID 3 (H): N 121.482 121.482 118.459 3.023 RESID 3 (H): HA 4.738 4.738 5.102 -0.364 RESID 3 (H): CA 52.500 52.500 55.586 -3.086 RESID 3 (H): CB 26.230 26.230 31.314 -5.084 RESID 3 (H): H 9.010 9.010 7.898 1.112 RESID 4 (I): N 123.626 123.626 117.045 6.581 RESID 4 (I): HA 4.189 4.189 4.703 -0.514 RESID 4 (I): CA 58.576 58.576 59.772 -1.196 RESID 4 (I): CB 35.731 35.731 40.186 -4.455 RESID 4 (I): H 8.425 8.425 8.531 -0.106 RESID 5 (R): N 126.410 126.410 119.557 6.853 RESID 5 (R): HA 4.414 4.414 4.516 -0.102 RESID 5 (R): CA 53.653 53.653 55.920 -2.267 RESID 5 (R): CB 29.043 29.043 30.658 -1.615 RESID 5 (R): H 8.711 8.711 8.347 0.364 RESID 6 (R): N 122.179 122.179 123.141 -0.962 RESID 6 (R): HA 4.367 4.367 4.182 0.185 RESID 6 (R): CA 52.886 52.886 56.178 -3.292 RESID 6 (R): CB 28.586 28.586 29.266 -0.680 RESID 6 (R): H 8.325 8.325 8.183 0.142 RESID 7 (K): N 123.819 123.819 127.169 -3.350 RESID 7 (K): HA 4.476 4.476 4.289 0.187 RESID 7 (K): CA 51.935 51.935 55.715 -3.780 RESID 7 (K): CB 29.578 29.578 32.016 -2.438 RESID 7 (K): H 8.447 8.447 8.071 0.376 RESID 8 (P): HA 4.393 4.393 4.453 -0.060 RESID 8 (P): CA 60.435 60.435 63.185 -2.750 RESID 8 (P): CB 29.255 29.255 32.430 -3.175 RESID 9 (K): N 120.323 120.323 121.854 -1.531 RESID 9 (K): HA 4.166 4.166 4.475 -0.309 RESID 9 (K): CA 54.057 54.057 56.217 -2.160 RESID 9 (K): CB 29.997 29.997 34.176 -4.179 RESID 9 (K): H 8.399 8.399 8.126 0.273 RESID 10 (F): N 121.894 121.894 119.896 1.998 RESID 10 (F): HA 4.688 4.688 4.273 0.415 RESID 10 (F): CA 55.395 55.395 60.160 -4.765 RESID 10 (F): CB 37.156 37.156 38.559 -1.403 RESID 10 (F): H 8.053 8.053 8.695 -0.642 RESID 11 (R): N 122.102 122.102 122.116 -0.014 RESID 11 (R): HA 4.269 4.269 4.486 -0.217 RESID 11 (R): CA 53.554 53.554 55.287 -1.733 RESID 11 (R): CB 28.504 28.504 31.883 -3.379 RESID 11 (R): H 8.213 8.213 7.923 0.290 RESID 12 (K): N 121.158 121.158 122.168 -1.010 RESID 12 (K): HA 4.215 4.215 4.103 0.112 RESID 12 (K): CA 53.741 53.741 57.325 -3.584 RESID 12 (K): CB 29.790 29.790 32.213 -2.423 RESID 12 (K): H 8.188 8.188 8.502 -0.314 RESID 13 (F): N 119.869 119.869 120.569 -0.700 RESID 13 (F): HA 4.668 4.668 4.513 0.155 RESID 13 (F): CA 54.624 54.624 58.109 -3.485 RESID 13 (F): CB 40.464 40.464 39.312 1.151 RESID 13 (F): H 8.042 8.042 7.701 0.341 RESID 14 (K): N 122.425 122.425 123.999 -1.574 RESID 14 (K): HA 4.228 4.228 4.290 -0.062 RESID 14 (K): CA 57.694 57.694 54.828 2.866 RESID 14 (K): CB 29.816 29.816 34.790 -4.974 RESID 14 (K): H 8.297 8.297 8.227 0.070 RESID 15 (L): N 118.890 118.890 115.670 3.220 RESID 15 (L): HA 4.406 4.406 3.064 1.342 RESID 15 (L): CA 52.480 52.480 54.830 -2.349 RESID 15 (L): CB 40.168 40.168 38.853 1.315 RESID 15 (L): H 8.064 8.064 6.747 1.317 RESID 16 (Y): N 120.952 120.952 115.830 5.122 RESID 16 (Y): HA 4.583 4.583 4.435 0.148 RESID 16 (Y): CA 54.902 54.902 55.992 -1.090 RESID 16 (Y): CB 39.033 39.033 38.395 0.638 RESID 16 (Y): H 8.382 8.382 7.042 1.340 RESID 17 (H): N 120.795 120.795 121.358 -0.563 RESID 17 (H): HA 4.526 4.526 4.459 0.067 RESID 17 (H): CA 51.935 51.935 57.590 -5.654 RESID 17 (H): CB 26.308 26.308 28.673 -2.365 RESID 17 (H): H 8.524 8.524 8.847 -0.323 RESID 18 (E): N 122.417 122.417 124.748 -2.331 RESID 18 (E): HA 4.340 4.340 4.433 -0.093 RESID 18 (E): CA 52.989 52.989 55.608 -2.619 RESID 18 (E): CB 26.490 26.490 32.198 -5.708 RESID 18 (E): H 8.489 8.489 8.237 0.252 RESID 19 (G): N 110.487 110.487 109.442 1.045 RESID 19 (G): CA 42.690 42.690 45.251 -2.561 RESID 19 (G): H 8.504 8.504 8.507 -0.003 RESID 20 (K): N 120.892 120.892 120.167 0.725 RESID 20 (K): HA 4.278 4.278 4.558 -0.280 RESID 20 (K): CB 29.824 29.824 32.361 -2.537 RESID 20 (K): H 8.348 8.348 8.437 -0.089 RESID 21 (F): N 119.510 119.510 122.486 -2.976 RESID 21 (F): HA 4.661 4.661 4.509 0.152 RESID 21 (F): CA 54.625 54.625 57.596 -2.971 RESID 21 (F): CB 39.439 39.439 40.067 -0.628 RESID 21 (F): H 8.196 8.196 8.327 -0.131 RESID 22 (W): N 120.353 120.353 123.741 -3.388 RESID 22 (W): HA 5.003 5.003 5.028 -0.025 RESID 22 (W): CA 53.793 53.793 56.357 -2.564 RESID 22 (W): CB 26.551 26.551 31.760 -5.209 RESID 22 (W): H 8.292 8.292 8.108 0.184 RESID 23 (C): N 122.911 122.911 123.475 -0.564 RESID 23 (C): HA 4.989 4.989 4.609 0.380 RESID 23 (C): CA 49.940 49.940 58.367 -8.427 RESID 23 (C): CB 38.541 38.541 26.376 12.165 RESID 23 (C): H 8.671 8.671 8.634 0.037 N HA C CA CB H RESID 3 (H): 3.023 -0.364 ----- -3.086 -5.084 1.112 RESID 4 (I): 6.581 -0.514 ----- -1.196 -4.455 -0.106 RESID 5 (R): 6.853 -0.102 ----- -2.267 -1.615 0.364 RESID 6 (R): -0.962 0.185 ----- -3.292 -0.680 0.142 RESID 7 (K): -3.350 0.187 ----- -3.780 -2.438 0.376 RESID 8 (P): ----- -0.060 ----- -2.750 -3.175 ----- RESID 9 (K): -1.531 -0.309 ----- -2.160 -4.179 0.273 RESID 10 (F): 1.998 0.415 ----- -4.765 -1.403 -0.642 RESID 11 (R): -0.014 -0.217 ----- -1.733 -3.379 0.290 RESID 12 (K): -1.010 0.112 ----- -3.584 -2.423 -0.314 RESID 13 (F): -0.700 0.155 ----- -3.485 1.151 0.341 RESID 14 (K): -1.574 -0.062 ----- 2.866 -4.974 0.070 RESID 15 (L): 3.220 1.342 ----- -2.349 1.315 1.317 RESID 16 (Y): 5.122 0.148 ----- -1.090 0.638 1.340 RESID 17 (H): -0.563 0.067 ----- -5.654 -2.365 -0.323 RESID 18 (E): -2.331 -0.093 ----- -2.619 -5.708 0.252 RESID 19 (G): 1.045 ----- ----- -2.561 ----- -0.003 RESID 20 (K): 0.725 -0.280 ----- ----- -2.537 -0.089 RESID 21 (F): -2.976 0.152 ----- -2.971 -0.628 -0.131 RESID 22 (W): -3.388 -0.025 ----- -2.564 -5.209 0.184 RESID 23 (C): -0.564 0.380 ----- -8.427 12.165 0.037 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 21 Average Difference: -0.562 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 23 Average Difference: -0.039 +/- 0.368 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: 3.542 ppm Count: 20 Average Difference: 2.873 +/- 2.124 ppm DATA CS_STAT_INFO CB RMS: 4.182 ppm Count: 20 Average Difference: 1.749 +/- 3.898 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 21 Average Difference: -0.206 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 120.648 1.495 RESID 2 (C): HA 4.867 4.867 5.011 -0.144 RESID 2 (C): H 8.875 8.875 8.642 0.233 RESID 3 (H): N 121.482 121.482 117.889 3.593 RESID 3 (H): HA 4.738 4.738 5.197 -0.459 RESID 3 (H): CA 52.500 52.500 54.957 -2.457 RESID 3 (H): CB 26.230 26.230 29.741 -3.511 RESID 3 (H): H 9.010 9.010 8.256 0.754 RESID 4 (I): N 123.626 123.626 118.364 5.262 RESID 4 (I): HA 4.189 4.189 4.360 -0.171 RESID 4 (I): CA 58.576 58.576 61.230 -2.654 RESID 4 (I): CB 35.731 35.731 39.206 -3.474 RESID 4 (I): H 8.425 8.425 8.357 0.068 RESID 5 (R): N 126.410 126.410 118.620 7.790 RESID 5 (R): HA 4.414 4.414 4.430 -0.016 RESID 5 (R): CA 53.653 53.653 56.294 -2.641 RESID 5 (R): CB 29.043 29.043 30.823 -1.780 RESID 5 (R): H 8.711 8.711 8.410 0.301 RESID 6 (R): N 122.179 122.179 122.653 -0.474 RESID 6 (R): HA 4.367 4.367 4.231 0.136 RESID 6 (R): CA 52.886 52.886 55.976 -3.090 RESID 6 (R): CB 28.586 28.586 29.446 -0.860 RESID 6 (R): H 8.325 8.325 8.294 0.031 RESID 7 (K): N 123.819 123.819 125.696 -1.877 RESID 7 (K): HA 4.476 4.476 4.160 0.316 RESID 7 (K): CA 51.935 51.935 56.054 -4.119 RESID 7 (K): CB 29.578 29.578 31.867 -2.289 RESID 7 (K): H 8.447 8.447 7.822 0.625 RESID 8 (P): HA 4.393 4.393 4.358 0.035 RESID 8 (P): CA 60.435 60.435 63.228 -2.793 RESID 8 (P): CB 29.255 29.255 32.376 -3.121 RESID 9 (K): N 120.323 120.323 119.995 0.328 RESID 9 (K): HA 4.166 4.166 4.290 -0.124 RESID 9 (K): CA 54.057 54.057 55.503 -1.446 RESID 9 (K): CB 29.997 29.997 32.786 -2.789 RESID 9 (K): H 8.399 8.399 7.811 0.588 RESID 10 (F): N 121.894 121.894 118.277 3.617 RESID 10 (F): HA 4.688 4.688 4.307 0.381 RESID 10 (F): CA 55.395 55.395 59.933 -4.538 RESID 10 (F): CB 37.156 37.156 37.492 -0.336 RESID 10 (F): H 8.053 8.053 8.680 -0.627 RESID 11 (R): N 122.102 122.102 119.670 2.432 RESID 11 (R): HA 4.269 4.269 4.514 -0.245 RESID 11 (R): CA 53.554 53.554 55.239 -1.685 RESID 11 (R): CB 28.504 28.504 32.051 -3.547 RESID 11 (R): H 8.213 8.213 7.899 0.314 RESID 12 (K): N 121.158 121.158 122.538 -1.380 RESID 12 (K): HA 4.215 4.215 4.243 -0.028 RESID 12 (K): CA 53.741 53.741 57.761 -4.020 RESID 12 (K): CB 29.790 29.790 32.708 -2.918 RESID 12 (K): H 8.188 8.188 8.626 -0.438 RESID 13 (F): N 119.869 119.869 120.518 -0.649 RESID 13 (F): HA 4.668 4.668 4.496 0.172 RESID 13 (F): CA 54.624 54.624 59.107 -4.483 RESID 13 (F): CB 40.464 40.464 39.945 0.519 RESID 13 (F): H 8.042 8.042 8.082 -0.040 RESID 14 (K): N 122.425 122.425 124.403 -1.978 RESID 14 (K): HA 4.228 4.228 4.245 -0.017 RESID 14 (K): CA 57.694 57.694 54.652 3.042 RESID 14 (K): CB 29.816 29.816 34.510 -4.694 RESID 14 (K): H 8.297 8.297 8.220 0.077 RESID 15 (L): N 118.890 118.890 117.544 1.346 RESID 15 (L): HA 4.406 4.406 3.083 1.323 RESID 15 (L): CA 52.480 52.480 54.936 -2.456 RESID 15 (L): CB 40.168 40.168 38.896 1.272 RESID 15 (L): H 8.064 8.064 6.748 1.316 RESID 16 (Y): N 120.952 120.952 115.387 5.565 RESID 16 (Y): HA 4.583 4.583 4.476 0.107 RESID 16 (Y): CA 54.902 54.902 55.718 -0.816 RESID 16 (Y): CB 39.033 39.033 38.405 0.628 RESID 16 (Y): H 8.382 8.382 7.022 1.360 RESID 17 (H): N 120.795 120.795 120.557 0.238 RESID 17 (H): HA 4.526 4.526 4.471 0.055 RESID 17 (H): CA 51.935 51.935 57.362 -5.427 RESID 17 (H): CB 26.308 26.308 28.821 -2.513 RESID 17 (H): H 8.524 8.524 8.759 -0.235 RESID 18 (E): N 122.417 122.417 124.197 -1.780 RESID 18 (E): HA 4.340 4.340 4.678 -0.338 RESID 18 (E): CA 52.989 52.989 55.714 -2.725 RESID 18 (E): CB 26.490 26.490 32.447 -5.957 RESID 18 (E): H 8.489 8.489 8.400 0.089 RESID 19 (G): N 110.487 110.487 109.983 0.504 RESID 19 (G): CA 42.690 42.690 45.380 -2.690 RESID 19 (G): H 8.504 8.504 8.626 -0.122 RESID 20 (K): N 120.892 120.892 120.222 0.670 RESID 20 (K): HA 4.278 4.278 4.577 -0.299 RESID 20 (K): CB 29.824 29.824 32.523 -2.699 RESID 20 (K): H 8.348 8.348 8.498 -0.150 RESID 21 (F): N 119.510 119.510 122.516 -3.006 RESID 21 (F): HA 4.661 4.661 4.497 0.164 RESID 21 (F): CA 54.625 54.625 57.467 -2.842 RESID 21 (F): CB 39.439 39.439 40.071 -0.632 RESID 21 (F): H 8.196 8.196 8.347 -0.151 RESID 22 (W): N 120.353 120.353 123.551 -3.198 RESID 22 (W): HA 5.003 5.003 5.001 0.002 RESID 22 (W): CA 53.793 53.793 56.319 -2.526 RESID 22 (W): CB 26.551 26.551 31.709 -5.158 RESID 22 (W): H 8.292 8.292 8.109 0.183 RESID 23 (C): N 122.911 122.911 122.953 -0.042 RESID 23 (C): HA 4.989 4.989 4.494 0.495 RESID 23 (C): CA 49.940 49.940 58.092 -8.152 RESID 23 (C): CB 38.541 38.541 25.888 12.653 RESID 23 (C): H 8.671 8.671 8.565 0.106 N HA C CA CB H RESID 3 (H): 3.593 -0.459 ----- -2.457 -3.511 0.754 RESID 4 (I): 5.262 -0.171 ----- -2.654 -3.474 0.068 RESID 5 (R): 7.790 -0.016 ----- -2.641 -1.780 0.301 RESID 6 (R): -0.474 0.136 ----- -3.090 -0.860 0.031 RESID 7 (K): -1.877 0.316 ----- -4.119 -2.289 0.625 RESID 8 (P): ----- 0.035 ----- -2.793 -3.121 ----- RESID 9 (K): 0.328 -0.124 ----- -1.446 -2.789 0.588 RESID 10 (F): 3.617 0.381 ----- -4.538 -0.336 -0.627 RESID 11 (R): 2.432 -0.245 ----- -1.685 -3.547 0.314 RESID 12 (K): -1.380 -0.028 ----- -4.020 -2.918 -0.438 RESID 13 (F): -0.649 0.172 ----- -4.483 0.519 -0.040 RESID 14 (K): -1.978 -0.017 ----- 3.042 -4.694 0.077 RESID 15 (L): 1.346 1.323 ----- -2.456 1.272 1.316 RESID 16 (Y): 5.565 0.107 ----- -0.816 0.628 1.360 RESID 17 (H): 0.238 0.055 ----- -5.427 -2.513 -0.235 RESID 18 (E): -1.780 -0.338 ----- -2.725 -5.957 0.089 RESID 19 (G): 0.504 ----- ----- -2.690 ----- -0.122 RESID 20 (K): 0.670 -0.299 ----- ----- -2.699 -0.150 RESID 21 (F): -3.006 0.164 ----- -2.842 -0.632 -0.151 RESID 22 (W): -3.198 0.002 ----- -2.526 -5.158 0.183 RESID 23 (C): -0.042 0.495 ----- -8.152 12.653 0.106 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 21 Average Difference: -0.879 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 23 Average Difference: -0.057 +/- 0.357 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: 3.586 ppm Count: 20 Average Difference: 2.926 +/- 2.126 ppm DATA CS_STAT_INFO CB RMS: 4.079 ppm Count: 20 Average Difference: 1.560 +/- 3.867 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 21 Average Difference: -0.204 +/- 0.501 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 121.704 0.439 RESID 2 (C): HA 4.867 4.867 4.567 0.300 RESID 2 (C): H 8.875 8.875 8.934 -0.059 RESID 3 (H): N 121.482 121.482 117.831 3.651 RESID 3 (H): HA 4.738 4.738 4.967 -0.229 RESID 3 (H): CA 52.500 52.500 55.351 -2.851 RESID 3 (H): CB 26.230 26.230 30.902 -4.672 RESID 3 (H): H 9.010 9.010 7.534 1.476 RESID 4 (I): N 123.626 123.626 117.374 6.252 RESID 4 (I): HA 4.189 4.189 4.475 -0.286 RESID 4 (I): CA 58.576 58.576 59.886 -1.310 RESID 4 (I): CB 35.731 35.731 40.196 -4.465 RESID 4 (I): H 8.425 8.425 8.246 0.179 RESID 5 (R): N 126.410 126.410 119.996 6.414 RESID 5 (R): HA 4.414 4.414 4.480 -0.066 RESID 5 (R): CA 53.653 53.653 55.898 -2.245 RESID 5 (R): CB 29.043 29.043 30.861 -1.818 RESID 5 (R): H 8.711 8.711 8.347 0.364 RESID 6 (R): N 122.179 122.179 123.173 -0.994 RESID 6 (R): HA 4.367 4.367 4.149 0.218 RESID 6 (R): CA 52.886 52.886 56.446 -3.560 RESID 6 (R): CB 28.586 28.586 29.889 -1.303 RESID 6 (R): H 8.325 8.325 8.218 0.107 RESID 7 (K): N 123.819 123.819 127.108 -3.289 RESID 7 (K): HA 4.476 4.476 4.191 0.285 RESID 7 (K): CA 51.935 51.935 55.718 -3.783 RESID 7 (K): CB 29.578 29.578 31.977 -2.399 RESID 7 (K): H 8.447 8.447 8.154 0.293 RESID 8 (P): HA 4.393 4.393 4.334 0.059 RESID 8 (P): CA 60.435 60.435 63.144 -2.709 RESID 8 (P): CB 29.255 29.255 32.284 -3.029 RESID 9 (K): N 120.323 120.323 120.419 -0.096 RESID 9 (K): HA 4.166 4.166 4.186 -0.020 RESID 9 (K): CA 54.057 54.057 56.025 -1.968 RESID 9 (K): CB 29.997 29.997 34.019 -4.022 RESID 9 (K): H 8.399 8.399 8.023 0.376 RESID 10 (F): N 121.894 121.894 117.604 4.290 RESID 10 (F): HA 4.688 4.688 4.343 0.345 RESID 10 (F): CA 55.395 55.395 58.660 -3.265 RESID 10 (F): CB 37.156 37.156 38.157 -1.002 RESID 10 (F): H 8.053 8.053 7.803 0.250 RESID 11 (R): N 122.102 122.102 119.289 2.813 RESID 11 (R): HA 4.269 4.269 4.502 -0.233 RESID 11 (R): CA 53.554 53.554 55.279 -1.725 RESID 11 (R): CB 28.504 28.504 32.106 -3.602 RESID 11 (R): H 8.213 8.213 7.857 0.356 RESID 12 (K): N 121.158 121.158 122.001 -0.843 RESID 12 (K): HA 4.215 4.215 4.235 -0.020 RESID 12 (K): CA 53.741 53.741 57.550 -3.809 RESID 12 (K): CB 29.790 29.790 32.548 -2.758 RESID 12 (K): H 8.188 8.188 8.476 -0.288 RESID 13 (F): N 119.869 119.869 120.424 -0.555 RESID 13 (F): HA 4.668 4.668 4.537 0.131 RESID 13 (F): CA 54.624 54.624 58.388 -3.764 RESID 13 (F): CB 40.464 40.464 39.923 0.541 RESID 13 (F): H 8.042 8.042 7.863 0.179 RESID 14 (K): N 122.425 122.425 120.058 2.367 RESID 14 (K): HA 4.228 4.228 4.301 -0.073 RESID 14 (K): CA 57.694 57.694 54.578 3.115 RESID 14 (K): CB 29.816 29.816 34.712 -4.896 RESID 14 (K): H 8.297 8.297 8.212 0.085 RESID 15 (L): N 118.890 118.890 116.207 2.683 RESID 15 (L): HA 4.406 4.406 2.821 1.585 RESID 15 (L): CA 52.480 52.480 54.850 -2.370 RESID 15 (L): CB 40.168 40.168 39.337 0.832 RESID 15 (L): H 8.064 8.064 6.424 1.640 RESID 16 (Y): N 120.952 120.952 115.684 5.268 RESID 16 (Y): HA 4.583 4.583 4.409 0.174 RESID 16 (Y): CA 54.902 54.902 55.856 -0.954 RESID 16 (Y): CB 39.033 39.033 38.111 0.923 RESID 16 (Y): H 8.382 8.382 7.103 1.279 RESID 17 (H): N 120.795 120.795 121.388 -0.593 RESID 17 (H): HA 4.526 4.526 4.433 0.093 RESID 17 (H): CA 51.935 51.935 57.616 -5.681 RESID 17 (H): CB 26.308 26.308 28.631 -2.323 RESID 17 (H): H 8.524 8.524 8.801 -0.277 RESID 18 (E): N 122.417 122.417 124.706 -2.289 RESID 18 (E): HA 4.340 4.340 4.431 -0.091 RESID 18 (E): CA 52.989 52.989 55.652 -2.663 RESID 18 (E): CB 26.490 26.490 32.196 -5.706 RESID 18 (E): H 8.489 8.489 8.207 0.282 RESID 19 (G): N 110.487 110.487 109.298 1.189 RESID 19 (G): CA 42.690 42.690 45.509 -2.819 RESID 19 (G): H 8.504 8.504 8.516 -0.012 RESID 20 (K): N 120.892 120.892 119.976 0.916 RESID 20 (K): HA 4.278 4.278 4.498 -0.220 RESID 20 (K): CB 29.824 29.824 32.429 -2.605 RESID 20 (K): H 8.348 8.348 8.346 0.002 RESID 21 (F): N 119.510 119.510 123.628 -4.118 RESID 21 (F): HA 4.661 4.661 4.553 0.108 RESID 21 (F): CA 54.625 54.625 57.519 -2.894 RESID 21 (F): CB 39.439 39.439 39.977 -0.538 RESID 21 (F): H 8.196 8.196 8.320 -0.124 RESID 22 (W): N 120.353 120.353 123.580 -3.227 RESID 22 (W): HA 5.003 5.003 5.097 -0.094 RESID 22 (W): CA 53.793 53.793 56.528 -2.735 RESID 22 (W): CB 26.551 26.551 31.589 -5.038 RESID 22 (W): H 8.292 8.292 8.097 0.195 RESID 23 (C): N 122.911 122.911 122.687 0.224 RESID 23 (C): HA 4.989 4.989 4.523 0.466 RESID 23 (C): CA 49.940 49.940 58.344 -8.404 RESID 23 (C): CB 38.541 38.541 27.549 10.992 RESID 23 (C): H 8.671 8.671 8.480 0.191 N HA C CA CB H RESID 3 (H): 3.651 -0.229 ----- -2.851 -4.672 1.476 RESID 4 (I): 6.252 -0.286 ----- -1.310 -4.465 0.179 RESID 5 (R): 6.414 -0.066 ----- -2.245 -1.818 0.364 RESID 6 (R): -0.994 0.218 ----- -3.560 -1.303 0.107 RESID 7 (K): -3.289 0.285 ----- -3.783 -2.399 0.293 RESID 8 (P): ----- 0.059 ----- -2.709 -3.029 ----- RESID 9 (K): -0.096 -0.020 ----- -1.968 -4.022 0.376 RESID 10 (F): 4.290 0.345 ----- -3.265 -1.002 0.250 RESID 11 (R): 2.813 -0.233 ----- -1.725 -3.602 0.356 RESID 12 (K): -0.843 -0.020 ----- -3.809 -2.758 -0.288 RESID 13 (F): -0.555 0.131 ----- -3.764 0.541 0.179 RESID 14 (K): 2.367 -0.073 ----- 3.115 -4.896 0.085 RESID 15 (L): 2.683 1.585 ----- -2.370 0.832 1.640 RESID 16 (Y): 5.268 0.174 ----- -0.954 0.923 1.279 RESID 17 (H): -0.593 0.093 ----- -5.681 -2.323 -0.277 RESID 18 (E): -2.289 -0.091 ----- -2.663 -5.706 0.282 RESID 19 (G): 1.189 ----- ----- -2.819 ----- -0.012 RESID 20 (K): 0.916 -0.220 ----- ----- -2.605 0.002 RESID 21 (F): -4.118 0.108 ----- -2.894 -0.538 -0.124 RESID 22 (W): -3.227 -0.094 ----- -2.735 -5.038 0.195 RESID 23 (C): 0.224 0.466 ----- -8.404 10.992 0.191 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 21 Average Difference: -0.976 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 23 Average Difference: -0.112 +/- 0.377 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: 3.503 ppm Count: 20 Average Difference: 2.820 +/- 2.133 ppm DATA CS_STAT_INFO CB RMS: 3.978 ppm Count: 20 Average Difference: 1.844 +/- 3.616 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 21 Average Difference: -0.309 +/- 0.523 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 121.536 0.607 RESID 2 (C): HA 4.867 4.867 4.885 -0.018 RESID 2 (C): H 8.875 8.875 8.152 0.724 RESID 3 (H): N 121.482 121.482 121.434 0.048 RESID 3 (H): HA 4.738 4.738 5.028 -0.290 RESID 3 (H): CA 52.500 52.500 55.575 -3.075 RESID 3 (H): CB 26.230 26.230 30.127 -3.897 RESID 3 (H): H 9.010 9.010 8.549 0.461 RESID 4 (I): N 123.626 123.626 123.353 0.273 RESID 4 (I): HA 4.189 4.189 4.266 -0.077 RESID 4 (I): CA 58.576 58.576 60.685 -2.109 RESID 4 (I): CB 35.731 35.731 39.299 -3.568 RESID 4 (I): H 8.425 8.425 8.293 0.132 RESID 5 (R): N 126.410 126.410 119.304 7.106 RESID 5 (R): HA 4.414 4.414 4.369 0.045 RESID 5 (R): CA 53.653 53.653 55.885 -2.232 RESID 5 (R): CB 29.043 29.043 31.044 -2.001 RESID 5 (R): H 8.711 8.711 8.189 0.522 RESID 6 (R): N 122.179 122.179 123.579 -1.400 RESID 6 (R): HA 4.367 4.367 4.160 0.207 RESID 6 (R): CA 52.886 52.886 56.496 -3.610 RESID 6 (R): CB 28.586 28.586 29.973 -1.387 RESID 6 (R): H 8.325 8.325 8.256 0.069 RESID 7 (K): N 123.819 123.819 126.767 -2.948 RESID 7 (K): HA 4.476 4.476 4.253 0.223 RESID 7 (K): CA 51.935 51.935 55.154 -3.219 RESID 7 (K): CB 29.578 29.578 31.590 -2.012 RESID 7 (K): H 8.447 8.447 8.024 0.423 RESID 8 (P): HA 4.393 4.393 4.369 0.024 RESID 8 (P): CA 60.435 60.435 63.356 -2.921 RESID 8 (P): CB 29.255 29.255 32.239 -2.984 RESID 9 (K): N 120.323 120.323 121.678 -1.355 RESID 9 (K): HA 4.166 4.166 4.270 -0.104 RESID 9 (K): CA 54.057 54.057 55.667 -1.610 RESID 9 (K): CB 29.997 29.997 33.423 -3.426 RESID 9 (K): H 8.399 8.399 7.727 0.672 RESID 10 (F): N 121.894 121.894 117.609 4.285 RESID 10 (F): HA 4.688 4.688 4.264 0.424 RESID 10 (F): CA 55.395 55.395 59.463 -4.068 RESID 10 (F): CB 37.156 37.156 37.679 -0.523 RESID 10 (F): H 8.053 8.053 8.272 -0.219 RESID 11 (R): N 122.102 122.102 119.199 2.903 RESID 11 (R): HA 4.269 4.269 4.497 -0.228 RESID 11 (R): CA 53.554 53.554 55.221 -1.667 RESID 11 (R): CB 28.504 28.504 31.957 -3.453 RESID 11 (R): H 8.213 8.213 7.887 0.326 RESID 12 (K): N 121.158 121.158 122.225 -1.067 RESID 12 (K): HA 4.215 4.215 4.057 0.158 RESID 12 (K): CA 53.741 53.741 57.634 -3.893 RESID 12 (K): CB 29.790 29.790 32.325 -2.535 RESID 12 (K): H 8.188 8.188 8.401 -0.213 RESID 13 (F): N 119.869 119.869 120.248 -0.379 RESID 13 (F): HA 4.668 4.668 4.550 0.118 RESID 13 (F): CA 54.624 54.624 57.831 -3.207 RESID 13 (F): CB 40.464 40.464 39.249 1.215 RESID 13 (F): H 8.042 8.042 7.912 0.130 RESID 14 (K): N 122.425 122.425 123.877 -1.452 RESID 14 (K): HA 4.228 4.228 4.290 -0.062 RESID 14 (K): CA 57.694 57.694 55.002 2.692 RESID 14 (K): CB 29.816 29.816 34.970 -5.154 RESID 14 (K): H 8.297 8.297 8.388 -0.091 RESID 15 (L): N 118.890 118.890 116.417 2.473 RESID 15 (L): HA 4.406 4.406 3.025 1.381 RESID 15 (L): CA 52.480 52.480 54.636 -2.156 RESID 15 (L): CB 40.168 40.168 39.248 0.920 RESID 15 (L): H 8.064 8.064 6.822 1.242 RESID 16 (Y): N 120.952 120.952 115.786 5.166 RESID 16 (Y): HA 4.583 4.583 4.384 0.199 RESID 16 (Y): CA 54.902 54.902 56.289 -1.387 RESID 16 (Y): CB 39.033 39.033 38.320 0.713 RESID 16 (Y): H 8.382 8.382 7.059 1.323 RESID 17 (H): N 120.795 120.795 121.353 -0.558 RESID 17 (H): HA 4.526 4.526 4.447 0.079 RESID 17 (H): CA 51.935 51.935 57.608 -5.673 RESID 17 (H): CB 26.308 26.308 28.671 -2.363 RESID 17 (H): H 8.524 8.524 8.831 -0.307 RESID 18 (E): N 122.417 122.417 125.044 -2.627 RESID 18 (E): HA 4.340 4.340 4.522 -0.182 RESID 18 (E): CA 52.989 52.989 55.551 -2.562 RESID 18 (E): CB 26.490 26.490 32.720 -6.230 RESID 18 (E): H 8.489 8.489 8.369 0.120 RESID 19 (G): N 110.487 110.487 109.722 0.765 RESID 19 (G): CA 42.690 42.690 45.805 -3.115 RESID 19 (G): H 8.504 8.504 8.438 0.066 RESID 20 (K): N 120.892 120.892 120.467 0.425 RESID 20 (K): HA 4.278 4.278 4.605 -0.327 RESID 20 (K): CB 29.824 29.824 33.321 -3.497 RESID 20 (K): H 8.348 8.348 8.181 0.167 RESID 21 (F): N 119.510 119.510 123.193 -3.683 RESID 21 (F): HA 4.661 4.661 4.524 0.137 RESID 21 (F): CA 54.625 54.625 58.199 -3.574 RESID 21 (F): CB 39.439 39.439 40.110 -0.671 RESID 21 (F): H 8.196 8.196 8.438 -0.242 RESID 22 (W): N 120.353 120.353 124.614 -4.261 RESID 22 (W): HA 5.003 5.003 5.149 -0.146 RESID 22 (W): CA 53.793 53.793 56.189 -2.396 RESID 22 (W): CB 26.551 26.551 31.600 -5.049 RESID 22 (W): H 8.292 8.292 8.023 0.269 RESID 23 (C): N 122.911 122.911 123.453 -0.542 RESID 23 (C): HA 4.989 4.989 4.519 0.470 RESID 23 (C): CA 49.940 49.940 58.643 -8.703 RESID 23 (C): CB 38.541 38.541 27.503 11.038 RESID 23 (C): H 8.671 8.671 8.632 0.039 N HA C CA CB H RESID 3 (H): 0.048 -0.290 ----- -3.075 -3.897 0.461 RESID 4 (I): 0.273 -0.077 ----- -2.109 -3.568 0.132 RESID 5 (R): 7.106 0.045 ----- -2.232 -2.001 0.522 RESID 6 (R): -1.400 0.207 ----- -3.610 -1.387 0.069 RESID 7 (K): -2.948 0.223 ----- -3.219 -2.012 0.423 RESID 8 (P): ----- 0.024 ----- -2.921 -2.984 ----- RESID 9 (K): -1.355 -0.104 ----- -1.610 -3.426 0.672 RESID 10 (F): 4.285 0.424 ----- -4.068 -0.523 -0.219 RESID 11 (R): 2.903 -0.228 ----- -1.667 -3.453 0.326 RESID 12 (K): -1.067 0.158 ----- -3.893 -2.535 -0.213 RESID 13 (F): -0.379 0.118 ----- -3.207 1.215 0.130 RESID 14 (K): -1.452 -0.062 ----- 2.692 -5.154 -0.091 RESID 15 (L): 2.473 1.381 ----- -2.156 0.920 1.242 RESID 16 (Y): 5.166 0.199 ----- -1.387 0.713 1.323 RESID 17 (H): -0.558 0.079 ----- -5.673 -2.363 -0.307 RESID 18 (E): -2.627 -0.182 ----- -2.562 -6.230 0.120 RESID 19 (G): 0.765 ----- ----- -3.115 ----- 0.066 RESID 20 (K): 0.425 -0.327 ----- ----- -3.497 0.167 RESID 21 (F): -3.683 0.137 ----- -3.574 -0.671 -0.242 RESID 22 (W): -4.261 -0.146 ----- -2.396 -5.049 0.269 RESID 23 (C): -0.542 0.470 ----- -8.703 11.038 0.039 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 21 Average Difference: -0.180 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 23 Average Difference: -0.096 +/- 0.346 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: 3.569 ppm Count: 20 Average Difference: 2.924 +/- 2.099 ppm DATA CS_STAT_INFO CB RMS: 3.943 ppm Count: 20 Average Difference: 1.743 +/- 3.629 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 21 Average Difference: -0.267 +/- 0.444 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 123.904 -1.761 RESID 2 (C): HA 4.867 4.867 4.680 0.187 RESID 2 (C): H 8.875 8.875 8.067 0.808 RESID 3 (H): N 121.482 121.482 121.902 -0.420 RESID 3 (H): HA 4.738 4.738 5.115 -0.377 RESID 3 (H): CA 52.500 52.500 54.735 -2.235 RESID 3 (H): CB 26.230 26.230 30.286 -4.056 RESID 3 (H): H 9.010 9.010 7.879 1.131 RESID 4 (I): N 123.626 123.626 122.619 1.007 RESID 4 (I): HA 4.189 4.189 4.125 0.064 RESID 4 (I): CA 58.576 58.576 61.664 -3.088 RESID 4 (I): CB 35.731 35.731 39.131 -3.400 RESID 4 (I): H 8.425 8.425 8.531 -0.106 RESID 5 (R): N 126.410 126.410 118.960 7.450 RESID 5 (R): HA 4.414 4.414 4.443 -0.029 RESID 5 (R): CA 53.653 53.653 55.905 -2.252 RESID 5 (R): CB 29.043 29.043 30.863 -1.820 RESID 5 (R): H 8.711 8.711 8.284 0.427 RESID 6 (R): N 122.179 122.179 122.557 -0.378 RESID 6 (R): HA 4.367 4.367 4.156 0.211 RESID 6 (R): CA 52.886 52.886 56.434 -3.548 RESID 6 (R): CB 28.586 28.586 29.441 -0.855 RESID 6 (R): H 8.325 8.325 8.301 0.024 RESID 7 (K): N 123.819 123.819 125.672 -1.853 RESID 7 (K): HA 4.476 4.476 4.233 0.243 RESID 7 (K): CA 51.935 51.935 55.668 -3.733 RESID 7 (K): CB 29.578 29.578 32.039 -2.461 RESID 7 (K): H 8.447 8.447 8.172 0.275 RESID 8 (P): HA 4.393 4.393 4.424 -0.031 RESID 8 (P): CA 60.435 60.435 63.171 -2.736 RESID 8 (P): CB 29.255 29.255 32.447 -3.192 RESID 9 (K): N 120.323 120.323 120.451 -0.128 RESID 9 (K): HA 4.166 4.166 4.437 -0.271 RESID 9 (K): CA 54.057 54.057 56.377 -2.321 RESID 9 (K): CB 29.997 29.997 34.132 -4.135 RESID 9 (K): H 8.399 8.399 8.031 0.368 RESID 10 (F): N 121.894 121.894 119.753 2.141 RESID 10 (F): HA 4.688 4.688 4.290 0.398 RESID 10 (F): CA 55.395 55.395 60.345 -4.950 RESID 10 (F): CB 37.156 37.156 38.832 -1.676 RESID 10 (F): H 8.053 8.053 8.728 -0.675 RESID 11 (R): N 122.102 122.102 122.958 -0.856 RESID 11 (R): HA 4.269 4.269 4.353 -0.084 RESID 11 (R): CA 53.554 53.554 55.058 -1.504 RESID 11 (R): CB 28.504 28.504 31.888 -3.384 RESID 11 (R): H 8.213 8.213 7.812 0.401 RESID 12 (K): N 121.158 121.158 122.157 -0.999 RESID 12 (K): HA 4.215 4.215 4.206 0.009 RESID 12 (K): CA 53.741 53.741 57.317 -3.576 RESID 12 (K): CB 29.790 29.790 32.523 -2.733 RESID 12 (K): H 8.188 8.188 8.529 -0.341 RESID 13 (F): N 119.869 119.869 120.329 -0.460 RESID 13 (F): HA 4.668 4.668 4.547 0.121 RESID 13 (F): CA 54.624 54.624 58.905 -4.281 RESID 13 (F): CB 40.464 40.464 39.898 0.566 RESID 13 (F): H 8.042 8.042 7.991 0.051 RESID 14 (K): N 122.425 122.425 122.363 0.062 RESID 14 (K): HA 4.228 4.228 4.343 -0.115 RESID 14 (K): CA 57.694 57.694 54.793 2.901 RESID 14 (K): CB 29.816 29.816 34.940 -5.124 RESID 14 (K): H 8.297 8.297 8.468 -0.171 RESID 15 (L): N 118.890 118.890 117.957 0.933 RESID 15 (L): HA 4.406 4.406 2.901 1.505 RESID 15 (L): CA 52.480 52.480 54.664 -2.184 RESID 15 (L): CB 40.168 40.168 39.131 1.037 RESID 15 (L): H 8.064 8.064 6.525 1.539 RESID 16 (Y): N 120.952 120.952 115.349 5.603 RESID 16 (Y): HA 4.583 4.583 4.420 0.163 RESID 16 (Y): CA 54.902 54.902 55.958 -1.056 RESID 16 (Y): CB 39.033 39.033 38.396 0.637 RESID 16 (Y): H 8.382 8.382 6.962 1.420 RESID 17 (H): N 120.795 120.795 120.128 0.667 RESID 17 (H): HA 4.526 4.526 4.455 0.071 RESID 17 (H): CA 51.935 51.935 57.644 -5.709 RESID 17 (H): CB 26.308 26.308 28.675 -2.367 RESID 17 (H): H 8.524 8.524 8.861 -0.337 RESID 18 (E): N 122.417 122.417 123.546 -1.129 RESID 18 (E): HA 4.340 4.340 4.681 -0.341 RESID 18 (E): CA 52.989 52.989 55.390 -2.401 RESID 18 (E): CB 26.490 26.490 31.928 -5.438 RESID 18 (E): H 8.489 8.489 8.184 0.305 RESID 19 (G): N 110.487 110.487 109.323 1.164 RESID 19 (G): CA 42.690 42.690 45.701 -3.011 RESID 19 (G): H 8.504 8.504 8.386 0.118 RESID 20 (K): N 120.892 120.892 119.812 1.080 RESID 20 (K): HA 4.278 4.278 4.629 -0.351 RESID 20 (K): CB 29.824 29.824 32.415 -2.591 RESID 20 (K): H 8.348 8.348 8.300 0.048 RESID 21 (F): N 119.510 119.510 123.713 -4.203 RESID 21 (F): HA 4.661 4.661 4.543 0.118 RESID 21 (F): CA 54.625 54.625 57.809 -3.184 RESID 21 (F): CB 39.439 39.439 39.966 -0.527 RESID 21 (F): H 8.196 8.196 8.406 -0.210 RESID 22 (W): N 120.353 120.353 124.084 -3.731 RESID 22 (W): HA 5.003 5.003 5.113 -0.110 RESID 22 (W): CA 53.793 53.793 56.016 -2.223 RESID 22 (W): CB 26.551 26.551 31.442 -4.891 RESID 22 (W): H 8.292 8.292 7.942 0.350 RESID 23 (C): N 122.911 122.911 123.267 -0.356 RESID 23 (C): HA 4.989 4.989 4.506 0.483 RESID 23 (C): CA 49.940 49.940 58.720 -8.780 RESID 23 (C): CB 38.541 38.541 27.534 11.007 RESID 23 (C): H 8.671 8.671 8.536 0.135 N HA C CA CB H RESID 3 (H): -0.420 -0.377 ----- -2.235 -4.056 1.131 RESID 4 (I): 1.007 0.064 ----- -3.088 -3.400 -0.106 RESID 5 (R): 7.450 -0.029 ----- -2.252 -1.820 0.427 RESID 6 (R): -0.378 0.211 ----- -3.548 -0.855 0.024 RESID 7 (K): -1.853 0.243 ----- -3.733 -2.461 0.275 RESID 8 (P): ----- -0.031 ----- -2.736 -3.192 ----- RESID 9 (K): -0.128 -0.271 ----- -2.321 -4.135 0.368 RESID 10 (F): 2.141 0.398 ----- -4.950 -1.676 -0.675 RESID 11 (R): -0.856 -0.084 ----- -1.504 -3.384 0.401 RESID 12 (K): -0.999 0.009 ----- -3.576 -2.733 -0.341 RESID 13 (F): -0.460 0.121 ----- -4.281 0.566 0.051 RESID 14 (K): 0.062 -0.115 ----- 2.901 -5.124 -0.171 RESID 15 (L): 0.933 1.505 ----- -2.184 1.037 1.539 RESID 16 (Y): 5.603 0.163 ----- -1.056 0.637 1.420 RESID 17 (H): 0.667 0.071 ----- -5.709 -2.367 -0.337 RESID 18 (E): -1.129 -0.341 ----- -2.401 -5.438 0.305 RESID 19 (G): 1.164 ----- ----- -3.011 ----- 0.118 RESID 20 (K): 1.080 -0.351 ----- ----- -2.591 0.048 RESID 21 (F): -4.203 0.118 ----- -3.184 -0.527 -0.210 RESID 22 (W): -3.731 -0.110 ----- -2.223 -4.891 0.350 RESID 23 (C): -0.356 0.483 ----- -8.780 11.007 0.135 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 21 Average Difference: -0.183 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 23 Average Difference: -0.082 +/- 0.381 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: 3.679 ppm Count: 20 Average Difference: 2.994 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 3.889 ppm Count: 20 Average Difference: 1.770 +/- 3.552 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 21 Average Difference: -0.265 +/- 0.567 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 125.039 -2.896 RESID 2 (C): HA 4.867 4.867 4.782 0.085 RESID 2 (C): H 8.875 8.875 8.410 0.465 RESID 3 (H): N 121.482 121.482 120.901 0.581 RESID 3 (H): HA 4.738 4.738 5.233 -0.495 RESID 3 (H): CA 52.500 52.500 55.290 -2.790 RESID 3 (H): CB 26.230 26.230 30.669 -4.439 RESID 3 (H): H 9.010 9.010 8.228 0.782 RESID 4 (I): N 123.626 123.626 120.570 3.056 RESID 4 (I): HA 4.189 4.189 4.500 -0.311 RESID 4 (I): CA 58.576 58.576 59.548 -0.972 RESID 4 (I): CB 35.731 35.731 40.719 -4.988 RESID 4 (I): H 8.425 8.425 8.256 0.169 RESID 5 (R): N 126.410 126.410 119.798 6.612 RESID 5 (R): HA 4.414 4.414 4.446 -0.032 RESID 5 (R): CA 53.653 53.653 55.743 -2.090 RESID 5 (R): CB 29.043 29.043 30.720 -1.677 RESID 5 (R): H 8.711 8.711 8.445 0.266 RESID 6 (R): N 122.179 122.179 123.466 -1.287 RESID 6 (R): HA 4.367 4.367 4.160 0.207 RESID 6 (R): CA 52.886 52.886 56.436 -3.550 RESID 6 (R): CB 28.586 28.586 29.213 -0.627 RESID 6 (R): H 8.325 8.325 8.117 0.208 RESID 7 (K): N 123.819 123.819 124.898 -1.079 RESID 7 (K): HA 4.476 4.476 4.238 0.238 RESID 7 (K): CA 51.935 51.935 54.741 -2.806 RESID 7 (K): CB 29.578 29.578 31.764 -2.186 RESID 7 (K): H 8.447 8.447 8.115 0.332 RESID 8 (P): HA 4.393 4.393 4.289 0.104 RESID 8 (P): CA 60.435 60.435 63.188 -2.753 RESID 8 (P): CB 29.255 29.255 32.148 -2.893 RESID 9 (K): N 120.323 120.323 121.787 -1.464 RESID 9 (K): HA 4.166 4.166 4.337 -0.171 RESID 9 (K): CA 54.057 54.057 55.418 -1.361 RESID 9 (K): CB 29.997 29.997 33.957 -3.960 RESID 9 (K): H 8.399 8.399 8.050 0.349 RESID 10 (F): N 121.894 121.894 117.556 4.338 RESID 10 (F): HA 4.688 4.688 4.272 0.416 RESID 10 (F): CA 55.395 55.395 59.205 -3.810 RESID 10 (F): CB 37.156 37.156 37.590 -0.434 RESID 10 (F): H 8.053 8.053 8.322 -0.269 RESID 11 (R): N 122.102 122.102 119.191 2.911 RESID 11 (R): HA 4.269 4.269 4.543 -0.274 RESID 11 (R): CA 53.554 53.554 55.136 -1.582 RESID 11 (R): CB 28.504 28.504 31.737 -3.233 RESID 11 (R): H 8.213 8.213 7.948 0.265 RESID 12 (K): N 121.158 121.158 120.261 0.897 RESID 12 (K): HA 4.215 4.215 4.499 -0.284 RESID 12 (K): CA 53.741 53.741 56.431 -2.690 RESID 12 (K): CB 29.790 29.790 32.736 -2.946 RESID 12 (K): H 8.188 8.188 8.454 -0.266 RESID 13 (F): N 119.869 119.869 121.019 -1.150 RESID 13 (F): HA 4.668 4.668 4.519 0.149 RESID 13 (F): CA 54.624 54.624 58.618 -3.994 RESID 13 (F): CB 40.464 40.464 39.845 0.619 RESID 13 (F): H 8.042 8.042 7.985 0.057 RESID 14 (K): N 122.425 122.425 120.680 1.745 RESID 14 (K): HA 4.228 4.228 4.337 -0.109 RESID 14 (K): CA 57.694 57.694 54.902 2.792 RESID 14 (K): CB 29.816 29.816 34.966 -5.150 RESID 14 (K): H 8.297 8.297 8.523 -0.226 RESID 15 (L): N 118.890 118.890 118.686 0.204 RESID 15 (L): HA 4.406 4.406 2.875 1.531 RESID 15 (L): CA 52.480 52.480 54.598 -2.118 RESID 15 (L): CB 40.168 40.168 39.088 1.080 RESID 15 (L): H 8.064 8.064 6.602 1.462 RESID 16 (Y): N 120.952 120.952 115.285 5.667 RESID 16 (Y): HA 4.583 4.583 4.321 0.262 RESID 16 (Y): CA 54.902 54.902 55.716 -0.814 RESID 16 (Y): CB 39.033 39.033 38.510 0.523 RESID 16 (Y): H 8.382 8.382 7.075 1.307 RESID 17 (H): N 120.795 120.795 120.506 0.289 RESID 17 (H): HA 4.526 4.526 4.445 0.081 RESID 17 (H): CA 51.935 51.935 57.622 -5.687 RESID 17 (H): CB 26.308 26.308 28.828 -2.520 RESID 17 (H): H 8.524 8.524 8.758 -0.234 RESID 18 (E): N 122.417 122.417 124.488 -2.071 RESID 18 (E): HA 4.340 4.340 4.510 -0.170 RESID 18 (E): CA 52.989 52.989 55.260 -2.271 RESID 18 (E): CB 26.490 26.490 31.960 -5.470 RESID 18 (E): H 8.489 8.489 8.067 0.422 RESID 19 (G): N 110.487 110.487 109.445 1.042 RESID 19 (G): CA 42.690 42.690 45.644 -2.954 RESID 19 (G): H 8.504 8.504 8.339 0.165 RESID 20 (K): N 120.892 120.892 120.049 0.843 RESID 20 (K): HA 4.278 4.278 4.603 -0.325 RESID 20 (K): CB 29.824 29.824 33.080 -3.256 RESID 20 (K): H 8.348 8.348 8.300 0.048 RESID 21 (F): N 119.510 119.510 122.231 -2.721 RESID 21 (F): HA 4.661 4.661 4.657 0.004 RESID 21 (F): CA 54.625 54.625 57.711 -3.086 RESID 21 (F): CB 39.439 39.439 39.715 -0.276 RESID 21 (F): H 8.196 8.196 8.363 -0.167 RESID 22 (W): N 120.353 120.353 122.593 -2.240 RESID 22 (W): HA 5.003 5.003 5.005 -0.002 RESID 22 (W): CA 53.793 53.793 56.317 -2.524 RESID 22 (W): CB 26.551 26.551 31.729 -5.178 RESID 22 (W): H 8.292 8.292 8.176 0.116 RESID 23 (C): N 122.911 122.911 123.375 -0.464 RESID 23 (C): HA 4.989 4.989 4.590 0.399 RESID 23 (C): CA 49.940 49.940 58.550 -8.610 RESID 23 (C): CB 38.541 38.541 26.575 11.966 RESID 23 (C): H 8.671 8.671 8.626 0.045 N HA C CA CB H RESID 3 (H): 0.581 -0.495 ----- -2.790 -4.439 0.782 RESID 4 (I): 3.056 -0.311 ----- -0.972 -4.988 0.169 RESID 5 (R): 6.612 -0.032 ----- -2.090 -1.677 0.266 RESID 6 (R): -1.287 0.207 ----- -3.550 -0.627 0.208 RESID 7 (K): -1.079 0.238 ----- -2.806 -2.186 0.332 RESID 8 (P): ----- 0.104 ----- -2.753 -2.893 ----- RESID 9 (K): -1.464 -0.171 ----- -1.361 -3.960 0.349 RESID 10 (F): 4.338 0.416 ----- -3.810 -0.434 -0.269 RESID 11 (R): 2.911 -0.274 ----- -1.582 -3.233 0.265 RESID 12 (K): 0.897 -0.284 ----- -2.690 -2.946 -0.266 RESID 13 (F): -1.150 0.149 ----- -3.994 0.619 0.057 RESID 14 (K): 1.745 -0.109 ----- 2.792 -5.150 -0.226 RESID 15 (L): 0.204 1.531 ----- -2.118 1.080 1.462 RESID 16 (Y): 5.667 0.262 ----- -0.814 0.523 1.307 RESID 17 (H): 0.289 0.081 ----- -5.687 -2.520 -0.234 RESID 18 (E): -2.071 -0.170 ----- -2.271 -5.470 0.422 RESID 19 (G): 1.042 ----- ----- -2.954 ----- 0.165 RESID 20 (K): 0.843 -0.325 ----- ----- -3.256 0.048 RESID 21 (F): -2.721 0.004 ----- -3.086 -0.276 -0.167 RESID 22 (W): -2.240 -0.002 ----- -2.524 -5.178 0.116 RESID 23 (C): -0.464 0.399 ----- -8.610 11.966 0.045 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 21 Average Difference: -0.610 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 23 Average Difference: -0.061 +/- 0.398 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: 3.409 ppm Count: 20 Average Difference: 2.684 +/- 2.157 ppm DATA CS_STAT_INFO CB RMS: 4.131 ppm Count: 20 Average Difference: 1.752 +/- 3.838 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 21 Average Difference: -0.252 +/- 0.463 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 122.143 122.143 120.402 1.741 RESID 2 (C): HA 4.867 4.867 4.776 0.091 RESID 2 (C): H 8.875 8.875 9.099 -0.224 RESID 3 (H): N 121.482 121.482 119.035 2.447 RESID 3 (H): HA 4.738 4.738 5.403 -0.665 RESID 3 (H): CA 52.500 52.500 55.290 -2.790 RESID 3 (H): CB 26.230 26.230 30.599 -4.369 RESID 3 (H): H 9.010 9.010 8.022 0.988 RESID 4 (I): N 123.626 123.626 117.288 6.338 RESID 4 (I): HA 4.189 4.189 4.599 -0.410 RESID 4 (I): CA 58.576 58.576 60.258 -1.682 RESID 4 (I): CB 35.731 35.731 39.999 -4.268 RESID 4 (I): H 8.425 8.425 8.176 0.249 RESID 5 (R): N 126.410 126.410 119.304 7.106 RESID 5 (R): HA 4.414 4.414 4.432 -0.018 RESID 5 (R): CA 53.653 53.653 56.225 -2.572 RESID 5 (R): CB 29.043 29.043 30.586 -1.543 RESID 5 (R): H 8.711 8.711 8.525 0.186 RESID 6 (R): N 122.179 122.179 123.675 -1.496 RESID 6 (R): HA 4.367 4.367 4.184 0.183 RESID 6 (R): CA 52.886 52.886 56.747 -3.861 RESID 6 (R): CB 28.586 28.586 29.910 -1.324 RESID 6 (R): H 8.325 8.325 8.217 0.108 RESID 7 (K): N 123.819 123.819 127.259 -3.440 RESID 7 (K): HA 4.476 4.476 4.445 0.031 RESID 7 (K): CA 51.935 51.935 54.654 -2.719 RESID 7 (K): CB 29.578 29.578 31.897 -2.319 RESID 7 (K): H 8.447 8.447 8.131 0.316 RESID 8 (P): HA 4.393 4.393 4.458 -0.065 RESID 8 (P): CA 60.435 60.435 63.222 -2.788 RESID 8 (P): CB 29.255 29.255 31.975 -2.720 RESID 9 (K): N 120.323 120.323 122.204 -1.881 RESID 9 (K): HA 4.166 4.166 4.398 -0.232 RESID 9 (K): CA 54.057 54.057 55.921 -1.864 RESID 9 (K): CB 29.997 29.997 34.127 -4.130 RESID 9 (K): H 8.399 8.399 7.787 0.612 RESID 10 (F): N 121.894 121.894 118.689 3.205 RESID 10 (F): HA 4.688 4.688 4.290 0.398 RESID 10 (F): CA 55.395 55.395 59.555 -4.160 RESID 10 (F): CB 37.156 37.156 37.929 -0.773 RESID 10 (F): H 8.053 8.053 8.426 -0.373 RESID 11 (R): N 122.102 122.102 119.541 2.561 RESID 11 (R): HA 4.269 4.269 4.546 -0.277 RESID 11 (R): CA 53.554 53.554 55.282 -1.728 RESID 11 (R): CB 28.504 28.504 32.047 -3.543 RESID 11 (R): H 8.213 8.213 7.867 0.346 RESID 12 (K): N 121.158 121.158 122.085 -0.927 RESID 12 (K): HA 4.215 4.215 4.223 -0.008 RESID 12 (K): CA 53.741 53.741 57.583 -3.842 RESID 12 (K): CB 29.790 29.790 32.746 -2.956 RESID 12 (K): H 8.188 8.188 8.497 -0.309 RESID 13 (F): N 119.869 119.869 120.087 -0.218 RESID 13 (F): HA 4.668 4.668 4.473 0.195 RESID 13 (F): CA 54.624 54.624 57.988 -3.364 RESID 13 (F): CB 40.464 40.464 39.601 0.863 RESID 13 (F): H 8.042 8.042 8.308 -0.266 RESID 14 (K): N 122.425 122.425 121.189 1.236 RESID 14 (K): HA 4.228 4.228 4.236 -0.008 RESID 14 (K): CA 57.694 57.694 54.793 2.901 RESID 14 (K): CB 29.816 29.816 34.960 -5.144 RESID 14 (K): H 8.297 8.297 8.200 0.097 RESID 15 (L): N 118.890 118.890 116.920 1.970 RESID 15 (L): HA 4.406 4.406 2.999 1.407 RESID 15 (L): CA 52.480 52.480 54.691 -2.212 RESID 15 (L): CB 40.168 40.168 39.058 1.110 RESID 15 (L): H 8.064 8.064 6.676 1.388 RESID 16 (Y): N 120.952 120.952 115.437 5.515 RESID 16 (Y): HA 4.583 4.583 4.367 0.216 RESID 16 (Y): CA 54.902 54.902 55.696 -0.793 RESID 16 (Y): CB 39.033 39.033 38.075 0.958 RESID 16 (Y): H 8.382 8.382 7.121 1.261 RESID 17 (H): N 120.795 120.795 119.076 1.719 RESID 17 (H): HA 4.526 4.526 4.583 -0.057 RESID 17 (H): CA 51.935 51.935 57.637 -5.702 RESID 17 (H): CB 26.308 26.308 28.390 -2.082 RESID 17 (H): H 8.524 8.524 8.489 0.035 RESID 18 (E): N 122.417 122.417 123.718 -1.301 RESID 18 (E): HA 4.340 4.340 4.692 -0.352 RESID 18 (E): CA 52.989 52.989 55.688 -2.700 RESID 18 (E): CB 26.490 26.490 32.622 -6.132 RESID 18 (E): H 8.489 8.489 8.429 0.060 RESID 19 (G): N 110.487 110.487 109.780 0.707 RESID 19 (G): CA 42.690 42.690 45.766 -3.076 RESID 19 (G): H 8.504 8.504 8.497 0.007 RESID 20 (K): N 120.892 120.892 119.675 1.217 RESID 20 (K): HA 4.278 4.278 4.601 -0.323 RESID 20 (K): CB 29.824 29.824 32.522 -2.698 RESID 20 (K): H 8.348 8.348 8.304 0.044 RESID 21 (F): N 119.510 119.510 122.286 -2.776 RESID 21 (F): HA 4.661 4.661 4.508 0.153 RESID 21 (F): CA 54.625 54.625 57.520 -2.895 RESID 21 (F): CB 39.439 39.439 40.091 -0.652 RESID 21 (F): H 8.196 8.196 8.252 -0.056 RESID 22 (W): N 120.353 120.353 124.295 -3.942 RESID 22 (W): HA 5.003 5.003 5.141 -0.138 RESID 22 (W): CA 53.793 53.793 56.330 -2.537 RESID 22 (W): CB 26.551 26.551 31.587 -5.036 RESID 22 (W): H 8.292 8.292 8.099 0.193 RESID 23 (C): N 122.911 122.911 123.304 -0.393 RESID 23 (C): HA 4.989 4.989 4.566 0.423 RESID 23 (C): CA 49.940 49.940 58.959 -9.020 RESID 23 (C): CB 38.541 38.541 26.707 11.834 RESID 23 (C): H 8.671 8.671 8.642 0.029 N HA C CA CB H RESID 3 (H): 2.447 -0.665 ----- -2.790 -4.369 0.988 RESID 4 (I): 6.338 -0.410 ----- -1.682 -4.268 0.249 RESID 5 (R): 7.106 -0.018 ----- -2.572 -1.543 0.186 RESID 6 (R): -1.496 0.183 ----- -3.861 -1.324 0.108 RESID 7 (K): -3.440 0.031 ----- -2.719 -2.319 0.316 RESID 8 (P): ----- -0.065 ----- -2.788 -2.720 ----- RESID 9 (K): -1.881 -0.232 ----- -1.864 -4.130 0.612 RESID 10 (F): 3.205 0.398 ----- -4.160 -0.773 -0.373 RESID 11 (R): 2.561 -0.277 ----- -1.728 -3.543 0.346 RESID 12 (K): -0.927 -0.008 ----- -3.842 -2.956 -0.309 RESID 13 (F): -0.218 0.195 ----- -3.364 0.863 -0.266 RESID 14 (K): 1.236 -0.008 ----- 2.901 -5.144 0.097 RESID 15 (L): 1.970 1.407 ----- -2.212 1.110 1.388 RESID 16 (Y): 5.515 0.216 ----- -0.793 0.958 1.261 RESID 17 (H): 1.719 -0.057 ----- -5.702 -2.082 0.035 RESID 18 (E): -1.301 -0.352 ----- -2.700 -6.132 0.060 RESID 19 (G): 0.707 ----- ----- -3.076 ----- 0.007 RESID 20 (K): 1.217 -0.323 ----- ----- -2.698 0.044 RESID 21 (F): -2.776 0.153 ----- -2.895 -0.652 -0.056 RESID 22 (W): -3.942 -0.138 ----- -2.537 -5.036 0.193 RESID 23 (C): -0.393 0.423 ----- -9.020 11.834 0.029 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 21 Average Difference: -0.923 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 23 Average Difference: -0.023 +/- 0.396 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: 3.581 ppm Count: 20 Average Difference: 2.870 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 4.108 ppm Count: 20 Average Difference: 1.746 +/- 3.815 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 21 Average Difference: -0.223 +/- 0.477 ppm