For BMRB entry 18405: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.679 0.180 RESID 2 (V): CA 58.427 58.427 59.742 -1.315 RESID 2 (V): CB 32.195 32.195 33.867 -1.672 RESID 2 (V): H 9.194 9.194 8.224 0.970 RESID 3 (W): HA 4.870 4.870 5.015 -0.145 RESID 3 (W): CA 55.776 55.776 56.497 -0.721 RESID 3 (W): CB 29.573 29.573 32.611 -3.038 RESID 3 (W): H 8.721 8.721 8.463 0.258 RESID 4 (G): CA 44.651 44.651 44.973 -0.322 RESID 4 (G): H 8.193 8.193 7.732 0.461 RESID 5 (G): CA 42.116 42.116 44.683 -2.567 RESID 5 (G): H 8.646 8.646 7.522 1.124 RESID 6 (D): HA 4.908 4.908 4.753 0.155 RESID 6 (D): CA 51.550 51.550 55.339 -3.789 RESID 6 (D): CB 37.574 37.574 42.090 -4.516 RESID 6 (D): H 8.237 8.237 8.477 -0.240 RESID 7 (C): HA 4.901 4.901 5.122 -0.221 RESID 7 (C): CA 53.210 53.210 56.282 -3.072 RESID 7 (C): CB 43.900 43.900 30.298 13.602 RESID 7 (C): H 7.835 7.835 8.015 -0.180 RESID 8 (T): HA 4.629 4.629 4.616 0.013 RESID 8 (T): CA 61.705 61.705 61.596 0.109 RESID 8 (T): CB 68.438 68.438 71.737 -3.299 RESID 8 (T): H 8.501 8.501 8.078 0.423 RESID 9 (D): HA 4.612 4.612 4.532 0.080 RESID 9 (D): CA 52.970 52.970 54.061 -1.091 RESID 9 (D): CB 35.754 35.754 40.745 -4.992 RESID 9 (D): H 7.887 7.887 8.299 -0.412 RESID 10 (F): HA 4.409 4.409 4.599 -0.190 RESID 10 (F): CA 55.779 55.779 57.393 -1.614 RESID 10 (F): CB 40.198 40.198 40.505 -0.307 RESID 10 (F): H 8.541 8.541 8.151 0.390 RESID 11 (L): HA 3.964 3.964 4.514 -0.550 RESID 11 (L): CA 55.490 55.490 55.399 0.091 RESID 11 (L): CB 40.425 40.425 42.291 -1.866 RESID 11 (L): H 8.530 8.530 8.409 0.121 RESID 12 (G): CA 43.744 43.744 45.029 -1.285 RESID 12 (G): H 9.002 9.002 8.852 0.150 RESID 13 (C): HA 4.597 4.597 4.934 -0.337 RESID 13 (C): H 8.628 8.628 8.105 0.523 RESID 14 (G): CA 44.874 44.874 45.561 -0.687 RESID 14 (G): H 7.619 7.619 7.706 -0.087 RESID 15 (T): HA 5.549 5.549 4.763 0.786 RESID 15 (T): CA 58.660 58.660 60.381 -1.721 RESID 15 (T): CB 71.883 71.883 70.639 1.244 RESID 15 (T): H 9.207 9.207 8.111 1.096 RESID 16 (A): HA 4.533 4.533 4.328 0.205 RESID 16 (A): CA 48.500 48.500 50.889 -2.389 RESID 16 (A): CB 20.986 20.986 21.197 -0.211 RESID 16 (A): H 8.234 8.234 7.700 0.534 RESID 17 (W): HA 4.890 4.890 4.767 0.123 RESID 17 (W): CA 55.197 55.197 57.792 -2.595 RESID 17 (W): CB 28.122 28.122 30.054 -1.932 RESID 17 (W): H 8.374 8.374 8.167 0.207 RESID 18 (I): HA 4.343 4.343 4.228 0.115 RESID 18 (I): CA 58.550 58.550 61.220 -2.670 RESID 18 (I): CB 38.017 38.017 37.986 0.030 RESID 18 (I): H 7.112 7.112 8.019 -0.907 RESID 19 (C): HA 4.845 4.845 4.840 0.005 RESID 19 (C): CA 52.590 52.590 57.751 -5.161 RESID 19 (C): CB 42.427 42.427 29.550 12.877 RESID 19 (C): H 8.517 8.517 8.544 -0.027 N HA C CA CB H RESID 3 (W): ----- -0.145 ----- -0.721 -3.038 0.258 RESID 4 (G): ----- ----- ----- -0.322 ----- 0.461 RESID 5 (G): ----- ----- ----- -2.567 ----- 1.124 RESID 6 (D): ----- 0.155 ----- -3.789 -4.516 -0.240 RESID 7 (C): ----- -0.221 ----- -3.072 13.602 -0.180 RESID 8 (T): ----- 0.013 ----- 0.109 -3.299 0.423 RESID 9 (D): ----- 0.080 ----- -1.091 -4.992 -0.412 RESID 10 (F): ----- -0.190 ----- -1.614 -0.307 0.390 RESID 11 (L): ----- -0.550 ----- 0.091 -1.866 0.121 RESID 12 (G): ----- ----- ----- -1.285 ----- 0.150 RESID 13 (C): ----- -0.337 ----- ----- ----- 0.523 RESID 14 (G): ----- ----- ----- -0.687 ----- -0.087 RESID 15 (T): ----- 0.786 ----- -1.721 1.244 1.096 RESID 16 (A): ----- 0.205 ----- -2.389 -0.211 0.534 RESID 17 (W): ----- 0.123 ----- -2.595 -1.932 0.207 RESID 18 (I): ----- 0.115 ----- -2.670 0.030 -0.907 RESID 19 (C): ----- 0.005 ----- -5.161 12.877 -0.027 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 21 Average Difference: 0.039 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.273 ppm Count: 17 Average Difference: 1.812 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 5.737 ppm Count: 13 Average Difference: -0.455 +/- 5.953 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 18 Average Difference: -0.245 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.508 0.351 RESID 2 (V): CA 58.427 58.427 59.608 -1.181 RESID 2 (V): CB 32.195 32.195 33.873 -1.678 RESID 2 (V): H 9.194 9.194 7.940 1.254 RESID 3 (W): HA 4.870 4.870 5.128 -0.258 RESID 3 (W): CA 55.776 55.776 57.246 -1.470 RESID 3 (W): CB 29.573 29.573 31.584 -2.011 RESID 3 (W): H 8.721 8.721 8.517 0.204 RESID 4 (G): CA 44.651 44.651 44.590 0.061 RESID 4 (G): H 8.193 8.193 8.158 0.035 RESID 5 (G): CA 42.116 42.116 45.007 -2.891 RESID 5 (G): H 8.646 8.646 7.250 1.396 RESID 6 (D): HA 4.908 4.908 4.726 0.182 RESID 6 (D): CA 51.550 51.550 54.808 -3.258 RESID 6 (D): CB 37.574 37.574 41.997 -4.423 RESID 6 (D): H 8.237 8.237 8.456 -0.219 RESID 7 (C): HA 4.901 4.901 4.904 -0.003 RESID 7 (C): CA 53.210 53.210 56.446 -3.236 RESID 7 (C): CB 43.900 43.900 29.924 13.976 RESID 7 (C): H 7.835 7.835 7.689 0.146 RESID 8 (T): HA 4.629 4.629 4.897 -0.268 RESID 8 (T): CA 61.705 61.705 61.688 0.017 RESID 8 (T): CB 68.438 68.438 72.760 -4.322 RESID 8 (T): H 8.501 8.501 8.003 0.498 RESID 9 (D): HA 4.612 4.612 4.480 0.132 RESID 9 (D): CA 52.970 52.970 53.951 -0.981 RESID 9 (D): CB 35.754 35.754 40.760 -5.005 RESID 9 (D): H 7.887 7.887 8.115 -0.228 RESID 10 (F): HA 4.409 4.409 4.633 -0.224 RESID 10 (F): CA 55.779 55.779 57.254 -1.474 RESID 10 (F): CB 40.198 40.198 40.076 0.122 RESID 10 (F): H 8.541 8.541 7.894 0.647 RESID 11 (L): HA 3.964 3.964 4.468 -0.504 RESID 11 (L): CA 55.490 55.490 55.477 0.013 RESID 11 (L): CB 40.425 40.425 42.278 -1.853 RESID 11 (L): H 8.530 8.530 8.392 0.138 RESID 12 (G): CA 43.744 43.744 44.850 -1.106 RESID 12 (G): H 9.002 9.002 8.911 0.091 RESID 13 (C): HA 4.597 4.597 4.468 0.129 RESID 13 (C): H 8.628 8.628 8.084 0.544 RESID 14 (G): CA 44.874 44.874 45.457 -0.583 RESID 14 (G): H 7.619 7.619 7.639 -0.020 RESID 15 (T): HA 5.549 5.549 4.869 0.680 RESID 15 (T): CA 58.660 58.660 60.226 -1.566 RESID 15 (T): CB 71.883 71.883 70.655 1.228 RESID 15 (T): H 9.207 9.207 7.954 1.253 RESID 16 (A): HA 4.533 4.533 4.309 0.224 RESID 16 (A): CA 48.500 48.500 51.257 -2.756 RESID 16 (A): CB 20.986 20.986 21.624 -0.638 RESID 16 (A): H 8.234 8.234 8.246 -0.012 RESID 17 (W): HA 4.890 4.890 4.717 0.173 RESID 17 (W): CA 55.197 55.197 57.941 -2.744 RESID 17 (W): CB 28.122 28.122 30.128 -2.006 RESID 17 (W): H 8.374 8.374 8.247 0.127 RESID 18 (I): HA 4.343 4.343 4.195 0.148 RESID 18 (I): CA 58.550 58.550 61.028 -2.478 RESID 18 (I): CB 38.017 38.017 36.405 1.612 RESID 18 (I): H 7.112 7.112 7.806 -0.694 RESID 19 (C): HA 4.845 4.845 4.716 0.129 RESID 19 (C): CA 52.590 52.590 57.532 -4.942 RESID 19 (C): CB 42.427 42.427 29.655 12.772 RESID 19 (C): H 8.517 8.517 8.539 -0.022 N HA C CA CB H RESID 3 (W): ----- -0.258 ----- -1.470 -2.011 0.204 RESID 4 (G): ----- ----- ----- 0.061 ----- 0.035 RESID 5 (G): ----- ----- ----- -2.891 ----- 1.396 RESID 6 (D): ----- 0.182 ----- -3.258 -4.423 -0.219 RESID 7 (C): ----- -0.003 ----- -3.236 13.976 0.146 RESID 8 (T): ----- -0.268 ----- 0.017 -4.322 0.498 RESID 9 (D): ----- 0.132 ----- -0.981 -5.005 -0.228 RESID 10 (F): ----- -0.224 ----- -1.474 0.122 0.647 RESID 11 (L): ----- -0.504 ----- 0.013 -1.853 0.138 RESID 12 (G): ----- ----- ----- -1.106 ----- 0.091 RESID 13 (C): ----- 0.129 ----- ----- ----- 0.544 RESID 14 (G): ----- ----- ----- -0.583 ----- -0.020 RESID 15 (T): ----- 0.680 ----- -1.566 1.228 1.253 RESID 16 (A): ----- 0.224 ----- -2.756 -0.638 -0.012 RESID 17 (W): ----- 0.173 ----- -2.744 -2.006 0.127 RESID 18 (I): ----- 0.148 ----- -2.478 1.612 -0.694 RESID 19 (C): ----- 0.129 ----- -4.942 12.772 -0.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 21 Average Difference: -0.038 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.247 ppm Count: 17 Average Difference: 1.799 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 5.822 ppm Count: 13 Average Difference: -0.598 +/- 6.027 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 18 Average Difference: -0.285 +/- 0.557 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.698 0.161 RESID 2 (V): CA 58.427 58.427 59.764 -1.337 RESID 2 (V): CB 32.195 32.195 33.954 -1.759 RESID 2 (V): H 9.194 9.194 8.401 0.793 RESID 3 (W): HA 4.870 4.870 5.145 -0.275 RESID 3 (W): CA 55.776 55.776 56.293 -0.517 RESID 3 (W): CB 29.573 29.573 33.136 -3.562 RESID 3 (W): H 8.721 8.721 8.431 0.290 RESID 4 (G): CA 44.651 44.651 44.914 -0.263 RESID 4 (G): H 8.193 8.193 7.787 0.406 RESID 5 (G): CA 42.116 42.116 44.733 -2.617 RESID 5 (G): H 8.646 8.646 7.208 1.438 RESID 6 (D): HA 4.908 4.908 4.752 0.156 RESID 6 (D): CA 51.550 51.550 55.303 -3.752 RESID 6 (D): CB 37.574 37.574 42.164 -4.590 RESID 6 (D): H 8.237 8.237 8.426 -0.189 RESID 7 (C): HA 4.901 4.901 5.116 -0.215 RESID 7 (C): CA 53.210 53.210 56.391 -3.181 RESID 7 (C): CB 43.900 43.900 29.988 13.912 RESID 7 (C): H 7.835 7.835 7.996 -0.161 RESID 8 (T): HA 4.629 4.629 4.633 -0.004 RESID 8 (T): CA 61.705 61.705 61.934 -0.228 RESID 8 (T): CB 68.438 68.438 72.191 -3.753 RESID 8 (T): H 8.501 8.501 8.179 0.322 RESID 9 (D): HA 4.612 4.612 4.541 0.071 RESID 9 (D): CA 52.970 52.970 54.163 -1.193 RESID 9 (D): CB 35.754 35.754 41.066 -5.312 RESID 9 (D): H 7.887 7.887 8.079 -0.192 RESID 10 (F): HA 4.409 4.409 4.642 -0.233 RESID 10 (F): CA 55.779 55.779 57.447 -1.668 RESID 10 (F): CB 40.198 40.198 40.611 -0.413 RESID 10 (F): H 8.541 8.541 8.185 0.356 RESID 11 (L): HA 3.964 3.964 4.290 -0.326 RESID 11 (L): CA 55.490 55.490 56.015 -0.525 RESID 11 (L): CB 40.425 40.425 41.738 -1.313 RESID 11 (L): H 8.530 8.530 8.575 -0.045 RESID 12 (G): CA 43.744 43.744 45.139 -1.395 RESID 12 (G): H 9.002 9.002 8.865 0.137 RESID 13 (C): HA 4.597 4.597 5.033 -0.436 RESID 13 (C): H 8.628 8.628 8.040 0.588 RESID 14 (G): CA 44.874 44.874 45.721 -0.847 RESID 14 (G): H 7.619 7.619 7.764 -0.145 RESID 15 (T): HA 5.549 5.549 4.755 0.794 RESID 15 (T): CA 58.660 58.660 60.040 -1.380 RESID 15 (T): CB 71.883 71.883 70.462 1.421 RESID 15 (T): H 9.207 9.207 8.031 1.176 RESID 16 (A): HA 4.533 4.533 4.389 0.144 RESID 16 (A): CA 48.500 48.500 50.872 -2.372 RESID 16 (A): CB 20.986 20.986 21.078 -0.092 RESID 16 (A): H 8.234 8.234 7.558 0.676 RESID 17 (W): HA 4.890 4.890 4.698 0.192 RESID 17 (W): CA 55.197 55.197 58.609 -3.412 RESID 17 (W): CB 28.122 28.122 29.903 -1.781 RESID 17 (W): H 8.374 8.374 8.159 0.215 RESID 18 (I): HA 4.343 4.343 4.399 -0.056 RESID 18 (I): CA 58.550 58.550 61.114 -2.564 RESID 18 (I): CB 38.017 38.017 39.093 -1.076 RESID 18 (I): H 7.112 7.112 7.898 -0.786 RESID 19 (C): HA 4.845 4.845 4.829 0.016 RESID 19 (C): CA 52.590 52.590 57.642 -5.052 RESID 19 (C): CB 42.427 42.427 29.364 13.063 RESID 19 (C): H 8.517 8.517 8.284 0.233 N HA C CA CB H RESID 3 (W): ----- -0.275 ----- -0.517 -3.562 0.290 RESID 4 (G): ----- ----- ----- -0.263 ----- 0.406 RESID 5 (G): ----- ----- ----- -2.617 ----- 1.438 RESID 6 (D): ----- 0.156 ----- -3.752 -4.590 -0.189 RESID 7 (C): ----- -0.215 ----- -3.181 13.912 -0.161 RESID 8 (T): ----- -0.004 ----- -0.228 -3.753 0.322 RESID 9 (D): ----- 0.071 ----- -1.193 -5.312 -0.192 RESID 10 (F): ----- -0.233 ----- -1.668 -0.413 0.356 RESID 11 (L): ----- -0.326 ----- -0.525 -1.313 -0.045 RESID 12 (G): ----- ----- ----- -1.395 ----- 0.137 RESID 13 (C): ----- -0.436 ----- ----- ----- 0.588 RESID 14 (G): ----- ----- ----- -0.847 ----- -0.145 RESID 15 (T): ----- 0.794 ----- -1.380 1.421 1.176 RESID 16 (A): ----- 0.144 ----- -2.372 -0.092 0.676 RESID 17 (W): ----- 0.192 ----- -3.412 -1.781 0.215 RESID 18 (I): ----- -0.056 ----- -2.564 -1.076 -0.786 RESID 19 (C): ----- 0.016 ----- -5.052 13.063 0.233 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 21 Average Difference: 0.053 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.322 ppm Count: 17 Average Difference: 1.900 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 5.894 ppm Count: 13 Average Difference: -0.365 +/- 6.123 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 18 Average Difference: -0.284 +/- 0.530 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.595 0.264 RESID 2 (V): CA 58.427 58.427 59.627 -1.200 RESID 2 (V): CB 32.195 32.195 33.564 -1.369 RESID 2 (V): H 9.194 9.194 8.111 1.083 RESID 3 (W): HA 4.870 4.870 5.007 -0.137 RESID 3 (W): CA 55.776 55.776 56.448 -0.672 RESID 3 (W): CB 29.573 29.573 32.646 -3.073 RESID 3 (W): H 8.721 8.721 8.409 0.312 RESID 4 (G): CA 44.651 44.651 45.028 -0.377 RESID 4 (G): H 8.193 8.193 7.760 0.433 RESID 5 (G): CA 42.116 42.116 44.739 -2.623 RESID 5 (G): H 8.646 8.646 7.589 1.057 RESID 6 (D): HA 4.908 4.908 4.757 0.151 RESID 6 (D): CA 51.550 51.550 54.620 -3.070 RESID 6 (D): CB 37.574 37.574 41.651 -4.077 RESID 6 (D): H 8.237 8.237 8.737 -0.500 RESID 7 (C): HA 4.901 4.901 4.784 0.117 RESID 7 (C): CA 53.210 53.210 56.816 -3.606 RESID 7 (C): CB 43.900 43.900 29.816 14.084 RESID 7 (C): H 7.835 7.835 7.627 0.208 RESID 8 (T): HA 4.629 4.629 4.653 -0.024 RESID 8 (T): CA 61.705 61.705 61.553 0.152 RESID 8 (T): CB 68.438 68.438 72.472 -4.034 RESID 8 (T): H 8.501 8.501 7.707 0.794 RESID 9 (D): HA 4.612 4.612 4.511 0.101 RESID 9 (D): CA 52.970 52.970 54.150 -1.180 RESID 9 (D): CB 35.754 35.754 40.703 -4.949 RESID 9 (D): H 7.887 7.887 8.292 -0.405 RESID 10 (F): HA 4.409 4.409 4.602 -0.193 RESID 10 (F): CA 55.779 55.779 57.395 -1.616 RESID 10 (F): CB 40.198 40.198 40.499 -0.301 RESID 10 (F): H 8.541 8.541 8.148 0.393 RESID 11 (L): HA 3.964 3.964 4.511 -0.547 RESID 11 (L): CA 55.490 55.490 55.409 0.081 RESID 11 (L): CB 40.425 40.425 42.282 -1.857 RESID 11 (L): H 8.530 8.530 8.411 0.119 RESID 12 (G): CA 43.744 43.744 45.028 -1.284 RESID 12 (G): H 9.002 9.002 8.851 0.151 RESID 13 (C): HA 4.597 4.597 4.931 -0.334 RESID 13 (C): H 8.628 8.628 8.107 0.521 RESID 14 (G): CA 44.874 44.874 45.619 -0.745 RESID 14 (G): H 7.619 7.619 7.756 -0.137 RESID 15 (T): HA 5.549 5.549 4.762 0.787 RESID 15 (T): CA 58.660 58.660 60.269 -1.609 RESID 15 (T): CB 71.883 71.883 70.454 1.429 RESID 15 (T): H 9.207 9.207 8.073 1.134 RESID 16 (A): HA 4.533 4.533 4.419 0.114 RESID 16 (A): CA 48.500 48.500 51.196 -2.696 RESID 16 (A): CB 20.986 20.986 21.471 -0.485 RESID 16 (A): H 8.234 8.234 7.581 0.653 RESID 17 (W): HA 4.890 4.890 4.968 -0.078 RESID 17 (W): CA 55.197 55.197 57.057 -1.860 RESID 17 (W): CB 28.122 28.122 30.398 -2.276 RESID 17 (W): H 8.374 8.374 8.273 0.101 RESID 18 (I): HA 4.343 4.343 4.200 0.143 RESID 18 (I): CA 58.550 58.550 61.622 -3.072 RESID 18 (I): CB 38.017 38.017 38.039 -0.023 RESID 18 (I): H 7.112 7.112 8.041 -0.929 RESID 19 (C): HA 4.845 4.845 4.727 0.118 RESID 19 (C): CA 52.590 52.590 58.564 -5.974 RESID 19 (C): CB 42.427 42.427 28.253 14.174 RESID 19 (C): H 8.517 8.517 8.802 -0.285 N HA C CA CB H RESID 3 (W): ----- -0.137 ----- -0.672 -3.073 0.312 RESID 4 (G): ----- ----- ----- -0.377 ----- 0.433 RESID 5 (G): ----- ----- ----- -2.623 ----- 1.057 RESID 6 (D): ----- 0.151 ----- -3.070 -4.077 -0.500 RESID 7 (C): ----- 0.117 ----- -3.606 14.084 0.208 RESID 8 (T): ----- -0.024 ----- 0.152 -4.034 0.794 RESID 9 (D): ----- 0.101 ----- -1.180 -4.949 -0.405 RESID 10 (F): ----- -0.193 ----- -1.616 -0.301 0.393 RESID 11 (L): ----- -0.547 ----- 0.081 -1.857 0.119 RESID 12 (G): ----- ----- ----- -1.284 ----- 0.151 RESID 13 (C): ----- -0.334 ----- ----- ----- 0.521 RESID 14 (G): ----- ----- ----- -0.745 ----- -0.137 RESID 15 (T): ----- 0.787 ----- -1.609 1.429 1.134 RESID 16 (A): ----- 0.114 ----- -2.696 -0.485 0.653 RESID 17 (W): ----- -0.078 ----- -1.860 -2.276 0.101 RESID 18 (I): ----- 0.143 ----- -3.072 -0.023 -0.929 RESID 19 (C): ----- 0.118 ----- -5.974 14.174 -0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 21 Average Difference: 0.036 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.377 ppm Count: 17 Average Difference: 1.844 +/- 1.545 ppm DATA CS_STAT_INFO CB RMS: 6.070 ppm Count: 13 Average Difference: -0.557 +/- 6.291 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 18 Average Difference: -0.261 +/- 0.573 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.673 0.186 RESID 2 (V): CA 58.427 58.427 59.722 -1.295 RESID 2 (V): CB 32.195 32.195 33.691 -1.496 RESID 2 (V): H 9.194 9.194 8.329 0.865 RESID 3 (W): HA 4.870 4.870 5.037 -0.167 RESID 3 (W): CA 55.776 55.776 56.467 -0.691 RESID 3 (W): CB 29.573 29.573 32.718 -3.145 RESID 3 (W): H 8.721 8.721 8.422 0.299 RESID 4 (G): CA 44.651 44.651 44.934 -0.283 RESID 4 (G): H 8.193 8.193 7.806 0.387 RESID 5 (G): CA 42.116 42.116 44.761 -2.645 RESID 5 (G): H 8.646 8.646 7.170 1.476 RESID 6 (D): HA 4.908 4.908 4.753 0.155 RESID 6 (D): CA 51.550 51.550 55.327 -3.777 RESID 6 (D): CB 37.574 37.574 42.112 -4.538 RESID 6 (D): H 8.237 8.237 8.454 -0.217 RESID 7 (C): HA 4.901 4.901 5.109 -0.208 RESID 7 (C): CA 53.210 53.210 56.312 -3.102 RESID 7 (C): CB 43.900 43.900 30.369 13.531 RESID 7 (C): H 7.835 7.835 8.100 -0.265 RESID 8 (T): HA 4.629 4.629 4.678 -0.049 RESID 8 (T): CA 61.705 61.705 61.700 0.005 RESID 8 (T): CB 68.438 68.438 71.863 -3.425 RESID 8 (T): H 8.501 8.501 8.168 0.333 RESID 9 (D): HA 4.612 4.612 4.449 0.163 RESID 9 (D): CA 52.970 52.970 53.899 -0.929 RESID 9 (D): CB 35.754 35.754 40.547 -4.793 RESID 9 (D): H 7.887 7.887 8.218 -0.331 RESID 10 (F): HA 4.409 4.409 4.676 -0.267 RESID 10 (F): CA 55.779 55.779 57.244 -1.465 RESID 10 (F): CB 40.198 40.198 40.222 -0.024 RESID 10 (F): H 8.541 8.541 8.065 0.476 RESID 11 (L): HA 3.964 3.964 4.272 -0.308 RESID 11 (L): CA 55.490 55.490 56.045 -0.555 RESID 11 (L): CB 40.425 40.425 41.702 -1.277 RESID 11 (L): H 8.530 8.530 8.580 -0.050 RESID 12 (G): CA 43.744 43.744 45.020 -1.276 RESID 12 (G): H 9.002 9.002 8.989 0.013 RESID 13 (C): HA 4.597 4.597 4.475 0.122 RESID 13 (C): H 8.628 8.628 8.060 0.568 RESID 14 (G): CA 44.874 44.874 45.660 -0.786 RESID 14 (G): H 7.619 7.619 7.722 -0.103 RESID 15 (T): HA 5.549 5.549 4.799 0.750 RESID 15 (T): CA 58.660 58.660 59.956 -1.296 RESID 15 (T): CB 71.883 71.883 70.549 1.334 RESID 15 (T): H 9.207 9.207 7.978 1.229 RESID 16 (A): HA 4.533 4.533 4.345 0.188 RESID 16 (A): CA 48.500 48.500 51.142 -2.642 RESID 16 (A): CB 20.986 20.986 21.035 -0.049 RESID 16 (A): H 8.234 8.234 7.557 0.677 RESID 17 (W): HA 4.890 4.890 4.750 0.140 RESID 17 (W): CA 55.197 55.197 57.841 -2.644 RESID 17 (W): CB 28.122 28.122 30.013 -1.891 RESID 17 (W): H 8.374 8.374 8.166 0.208 RESID 18 (I): HA 4.343 4.343 4.226 0.117 RESID 18 (I): CA 58.550 58.550 61.212 -2.662 RESID 18 (I): CB 38.017 38.017 38.013 0.004 RESID 18 (I): H 7.112 7.112 8.024 -0.912 RESID 19 (C): HA 4.845 4.845 4.848 -0.003 RESID 19 (C): CA 52.590 52.590 57.795 -5.205 RESID 19 (C): CB 42.427 42.427 29.639 12.789 RESID 19 (C): H 8.517 8.517 8.562 -0.045 N HA C CA CB H RESID 3 (W): ----- -0.167 ----- -0.691 -3.145 0.299 RESID 4 (G): ----- ----- ----- -0.283 ----- 0.387 RESID 5 (G): ----- ----- ----- -2.645 ----- 1.476 RESID 6 (D): ----- 0.155 ----- -3.777 -4.538 -0.217 RESID 7 (C): ----- -0.208 ----- -3.102 13.531 -0.265 RESID 8 (T): ----- -0.049 ----- 0.005 -3.425 0.333 RESID 9 (D): ----- 0.163 ----- -0.929 -4.793 -0.331 RESID 10 (F): ----- -0.267 ----- -1.465 -0.024 0.476 RESID 11 (L): ----- -0.308 ----- -0.555 -1.277 -0.050 RESID 12 (G): ----- ----- ----- -1.276 ----- 0.013 RESID 13 (C): ----- 0.122 ----- ----- ----- 0.568 RESID 14 (G): ----- ----- ----- -0.786 ----- -0.103 RESID 15 (T): ----- 0.750 ----- -1.296 1.334 1.229 RESID 16 (A): ----- 0.188 ----- -2.642 -0.049 0.677 RESID 17 (W): ----- 0.140 ----- -2.644 -1.891 0.208 RESID 18 (I): ----- 0.117 ----- -2.662 0.004 -0.912 RESID 19 (C): ----- -0.003 ----- -5.205 12.789 -0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 21 Average Difference: 0.018 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.282 ppm Count: 17 Average Difference: 1.838 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 5.691 ppm Count: 13 Average Difference: -0.540 +/- 5.897 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 18 Average Difference: -0.256 +/- 0.581 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.562 0.297 RESID 2 (V): CA 58.427 58.427 59.590 -1.163 RESID 2 (V): CB 32.195 32.195 33.950 -1.755 RESID 2 (V): H 9.194 9.194 7.864 1.330 RESID 3 (W): HA 4.870 4.870 5.129 -0.259 RESID 3 (W): CA 55.776 55.776 56.856 -1.080 RESID 3 (W): CB 29.573 29.573 31.954 -2.381 RESID 3 (W): H 8.721 8.721 8.488 0.233 RESID 4 (G): CA 44.651 44.651 44.760 -0.109 RESID 4 (G): H 8.193 8.193 8.085 0.108 RESID 5 (G): CA 42.116 42.116 44.585 -2.469 RESID 5 (G): H 8.646 8.646 7.618 1.028 RESID 6 (D): HA 4.908 4.908 4.746 0.162 RESID 6 (D): CA 51.550 51.550 55.502 -3.952 RESID 6 (D): CB 37.574 37.574 42.096 -4.522 RESID 6 (D): H 8.237 8.237 8.381 -0.144 RESID 7 (C): HA 4.901 4.901 5.009 -0.108 RESID 7 (C): CA 53.210 53.210 57.785 -4.575 RESID 7 (C): CB 43.900 43.900 30.487 13.413 RESID 7 (C): H 7.835 7.835 7.894 -0.059 RESID 8 (T): HA 4.629 4.629 4.717 -0.088 RESID 8 (T): CA 61.705 61.705 61.217 0.488 RESID 8 (T): CB 68.438 68.438 71.596 -3.158 RESID 8 (T): H 8.501 8.501 7.875 0.626 RESID 9 (D): HA 4.612 4.612 4.565 0.047 RESID 9 (D): CA 52.970 52.970 54.154 -1.184 RESID 9 (D): CB 35.754 35.754 40.966 -5.212 RESID 9 (D): H 7.887 7.887 8.163 -0.276 RESID 10 (F): HA 4.409 4.409 4.569 -0.160 RESID 10 (F): CA 55.779 55.779 57.483 -1.704 RESID 10 (F): CB 40.198 40.198 40.417 -0.219 RESID 10 (F): H 8.541 8.541 8.148 0.393 RESID 11 (L): HA 3.964 3.964 4.481 -0.516 RESID 11 (L): CA 55.490 55.490 55.449 0.041 RESID 11 (L): CB 40.425 40.425 42.307 -1.882 RESID 11 (L): H 8.530 8.530 8.398 0.132 RESID 12 (G): CA 43.744 43.744 45.002 -1.258 RESID 12 (G): H 9.002 9.002 8.821 0.181 RESID 13 (C): HA 4.597 4.597 4.946 -0.349 RESID 13 (C): H 8.628 8.628 8.057 0.571 RESID 14 (G): CA 44.874 44.874 45.607 -0.733 RESID 14 (G): H 7.619 7.619 7.649 -0.030 RESID 15 (T): HA 5.549 5.549 4.759 0.790 RESID 15 (T): CA 58.660 58.660 59.789 -1.129 RESID 15 (T): CB 71.883 71.883 70.634 1.249 RESID 15 (T): H 9.207 9.207 8.010 1.197 RESID 16 (A): HA 4.533 4.533 4.216 0.317 RESID 16 (A): CA 48.500 48.500 51.273 -2.773 RESID 16 (A): CB 20.986 20.986 21.598 -0.612 RESID 16 (A): H 8.234 8.234 7.778 0.456 RESID 17 (W): HA 4.890 4.890 4.777 0.114 RESID 17 (W): CA 55.197 55.197 57.668 -2.471 RESID 17 (W): CB 28.122 28.122 30.108 -1.986 RESID 17 (W): H 8.374 8.374 8.239 0.135 RESID 18 (I): HA 4.343 4.343 4.080 0.263 RESID 18 (I): CA 58.550 58.550 60.970 -2.420 RESID 18 (I): CB 38.017 38.017 37.910 0.107 RESID 18 (I): H 7.112 7.112 7.879 -0.767 RESID 19 (C): HA 4.845 4.845 4.538 0.307 RESID 19 (C): CA 52.590 52.590 58.438 -5.848 RESID 19 (C): CB 42.427 42.427 27.948 14.479 RESID 19 (C): H 8.517 8.517 8.492 0.025 N HA C CA CB H RESID 3 (W): ----- -0.259 ----- -1.080 -2.381 0.233 RESID 4 (G): ----- ----- ----- -0.109 ----- 0.108 RESID 5 (G): ----- ----- ----- -2.469 ----- 1.028 RESID 6 (D): ----- 0.162 ----- -3.952 -4.522 -0.144 RESID 7 (C): ----- -0.108 ----- -4.575 13.413 -0.059 RESID 8 (T): ----- -0.088 ----- 0.488 -3.158 0.626 RESID 9 (D): ----- 0.047 ----- -1.184 -5.212 -0.276 RESID 10 (F): ----- -0.160 ----- -1.704 -0.219 0.393 RESID 11 (L): ----- -0.516 ----- 0.041 -1.882 0.132 RESID 12 (G): ----- ----- ----- -1.258 ----- 0.181 RESID 13 (C): ----- -0.349 ----- ----- ----- 0.571 RESID 14 (G): ----- ----- ----- -0.733 ----- -0.030 RESID 15 (T): ----- 0.790 ----- -1.129 1.249 1.197 RESID 16 (A): ----- 0.317 ----- -2.773 -0.612 0.456 RESID 17 (W): ----- 0.114 ----- -2.471 -1.986 0.135 RESID 18 (I): ----- 0.263 ----- -2.420 0.107 -0.767 RESID 19 (C): ----- 0.307 ----- -5.848 14.479 0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 21 Average Difference: -0.033 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.508 ppm Count: 17 Average Difference: 1.902 +/- 1.685 ppm DATA CS_STAT_INFO CB RMS: 5.983 ppm Count: 13 Average Difference: -0.578 +/- 6.198 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 18 Average Difference: -0.285 +/- 0.526 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.629 0.230 RESID 2 (V): CA 58.427 58.427 59.763 -1.336 RESID 2 (V): CB 32.195 32.195 33.750 -1.555 RESID 2 (V): H 9.194 9.194 8.315 0.879 RESID 3 (W): HA 4.870 4.870 5.160 -0.290 RESID 3 (W): CA 55.776 55.776 56.157 -0.381 RESID 3 (W): CB 29.573 29.573 33.193 -3.620 RESID 3 (W): H 8.721 8.721 8.350 0.371 RESID 4 (G): CA 44.651 44.651 44.922 -0.271 RESID 4 (G): H 8.193 8.193 7.776 0.417 RESID 5 (G): CA 42.116 42.116 44.784 -2.668 RESID 5 (G): H 8.646 8.646 7.167 1.479 RESID 6 (D): HA 4.908 4.908 4.687 0.221 RESID 6 (D): CA 51.550 51.550 54.685 -3.135 RESID 6 (D): CB 37.574 37.574 41.956 -4.382 RESID 6 (D): H 8.237 8.237 8.502 -0.265 RESID 7 (C): HA 4.901 4.901 5.126 -0.225 RESID 7 (C): CA 53.210 53.210 56.441 -3.231 RESID 7 (C): CB 43.900 43.900 30.018 13.882 RESID 7 (C): H 7.835 7.835 7.835 0.000 RESID 8 (T): HA 4.629 4.629 4.615 0.014 RESID 8 (T): CA 61.705 61.705 61.532 0.173 RESID 8 (T): CB 68.438 68.438 71.669 -3.232 RESID 8 (T): H 8.501 8.501 8.073 0.428 RESID 9 (D): HA 4.612 4.612 4.445 0.167 RESID 9 (D): CA 52.970 52.970 53.897 -0.927 RESID 9 (D): CB 35.754 35.754 40.543 -4.789 RESID 9 (D): H 7.887 7.887 8.228 -0.341 RESID 10 (F): HA 4.409 4.409 4.675 -0.266 RESID 10 (F): CA 55.779 55.779 57.293 -1.514 RESID 10 (F): CB 40.198 40.198 40.232 -0.034 RESID 10 (F): H 8.541 8.541 7.909 0.632 RESID 11 (L): HA 3.964 3.964 4.372 -0.408 RESID 11 (L): CA 55.490 55.490 55.694 -0.204 RESID 11 (L): CB 40.425 40.425 41.952 -1.526 RESID 11 (L): H 8.530 8.530 8.524 0.006 RESID 12 (G): CA 43.744 43.744 44.952 -1.208 RESID 12 (G): H 9.002 9.002 8.923 0.079 RESID 13 (C): HA 4.597 4.597 4.468 0.129 RESID 13 (C): H 8.628 8.628 8.124 0.504 RESID 14 (G): CA 44.874 44.874 45.549 -0.675 RESID 14 (G): H 7.619 7.619 7.662 -0.043 RESID 15 (T): HA 5.549 5.549 4.793 0.756 RESID 15 (T): CA 58.660 58.660 60.184 -1.524 RESID 15 (T): CB 71.883 71.883 70.704 1.179 RESID 15 (T): H 9.207 9.207 8.072 1.135 RESID 16 (A): HA 4.533 4.533 4.358 0.175 RESID 16 (A): CA 48.500 48.500 50.741 -2.241 RESID 16 (A): CB 20.986 20.986 21.284 -0.298 RESID 16 (A): H 8.234 8.234 7.630 0.604 RESID 17 (W): HA 4.890 4.890 4.730 0.160 RESID 17 (W): CA 55.197 55.197 57.893 -2.696 RESID 17 (W): CB 28.122 28.122 30.044 -1.922 RESID 17 (W): H 8.374 8.374 8.119 0.255 RESID 18 (I): HA 4.343 4.343 4.233 0.110 RESID 18 (I): CA 58.550 58.550 61.043 -2.493 RESID 18 (I): CB 38.017 38.017 38.205 -0.188 RESID 18 (I): H 7.112 7.112 8.041 -0.929 RESID 19 (C): HA 4.845 4.845 4.656 0.189 RESID 19 (C): CA 52.590 52.590 58.870 -6.280 RESID 19 (C): CB 42.427 42.427 28.487 13.940 RESID 19 (C): H 8.517 8.517 8.707 -0.190 N HA C CA CB H RESID 3 (W): ----- -0.290 ----- -0.381 -3.620 0.371 RESID 4 (G): ----- ----- ----- -0.271 ----- 0.417 RESID 5 (G): ----- ----- ----- -2.668 ----- 1.479 RESID 6 (D): ----- 0.221 ----- -3.135 -4.382 -0.265 RESID 7 (C): ----- -0.225 ----- -3.231 13.882 0.000 RESID 8 (T): ----- 0.014 ----- 0.173 -3.232 0.428 RESID 9 (D): ----- 0.167 ----- -0.927 -4.789 -0.341 RESID 10 (F): ----- -0.266 ----- -1.514 -0.034 0.632 RESID 11 (L): ----- -0.408 ----- -0.204 -1.526 0.006 RESID 12 (G): ----- ----- ----- -1.208 ----- 0.079 RESID 13 (C): ----- 0.129 ----- ----- ----- 0.504 RESID 14 (G): ----- ----- ----- -0.675 ----- -0.043 RESID 15 (T): ----- 0.756 ----- -1.524 1.179 1.135 RESID 16 (A): ----- 0.175 ----- -2.241 -0.298 0.604 RESID 17 (W): ----- 0.160 ----- -2.696 -1.922 0.255 RESID 18 (I): ----- 0.110 ----- -2.493 -0.188 -0.929 RESID 19 (C): ----- 0.189 ----- -6.280 13.940 -0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 21 Average Difference: 0.009 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.361 ppm Count: 17 Average Difference: 1.801 +/- 1.575 ppm DATA CS_STAT_INFO CB RMS: 5.966 ppm Count: 13 Average Difference: -0.573 +/- 6.181 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 18 Average Difference: -0.279 +/- 0.570 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.625 0.234 RESID 2 (V): CA 58.427 58.427 59.639 -1.212 RESID 2 (V): CB 32.195 32.195 33.662 -1.467 RESID 2 (V): H 9.194 9.194 7.992 1.202 RESID 3 (W): HA 4.870 4.870 5.026 -0.156 RESID 3 (W): CA 55.776 55.776 56.390 -0.614 RESID 3 (W): CB 29.573 29.573 32.675 -3.102 RESID 3 (W): H 8.721 8.721 8.485 0.236 RESID 4 (G): CA 44.651 44.651 44.980 -0.329 RESID 4 (G): H 8.193 8.193 7.811 0.382 RESID 5 (G): CA 42.116 42.116 44.805 -2.689 RESID 5 (G): H 8.646 8.646 7.181 1.465 RESID 6 (D): HA 4.908 4.908 4.757 0.151 RESID 6 (D): CA 51.550 51.550 55.329 -3.779 RESID 6 (D): CB 37.574 37.574 42.123 -4.550 RESID 6 (D): H 8.237 8.237 8.417 -0.180 RESID 7 (C): HA 4.901 4.901 4.861 0.040 RESID 7 (C): CA 53.210 53.210 56.276 -3.066 RESID 7 (C): CB 43.900 43.900 30.182 13.718 RESID 7 (C): H 7.835 7.835 7.695 0.140 RESID 8 (T): HA 4.629 4.629 4.864 -0.235 RESID 8 (T): CA 61.705 61.705 61.074 0.631 RESID 8 (T): CB 68.438 68.438 72.346 -3.908 RESID 8 (T): H 8.501 8.501 7.887 0.614 RESID 9 (D): HA 4.612 4.612 4.617 -0.005 RESID 9 (D): CA 52.970 52.970 54.123 -1.153 RESID 9 (D): CB 35.754 35.754 40.975 -5.221 RESID 9 (D): H 7.887 7.887 8.152 -0.265 RESID 10 (F): HA 4.409 4.409 4.578 -0.169 RESID 10 (F): CA 55.779 55.779 57.573 -1.794 RESID 10 (F): CB 40.198 40.198 40.422 -0.224 RESID 10 (F): H 8.541 8.541 8.254 0.287 RESID 11 (L): HA 3.964 3.964 4.418 -0.454 RESID 11 (L): CA 55.490 55.490 55.609 -0.119 RESID 11 (L): CB 40.425 40.425 42.227 -1.802 RESID 11 (L): H 8.530 8.530 8.475 0.055 RESID 12 (G): CA 43.744 43.744 44.981 -1.237 RESID 12 (G): H 9.002 9.002 8.916 0.086 RESID 13 (C): HA 4.597 4.597 5.204 -0.607 RESID 13 (C): H 8.628 8.628 8.301 0.327 RESID 14 (G): CA 44.874 44.874 45.874 -1.000 RESID 14 (G): H 7.619 7.619 7.909 -0.290 RESID 15 (T): HA 5.549 5.549 4.790 0.759 RESID 15 (T): CA 58.660 58.660 60.372 -1.712 RESID 15 (T): CB 71.883 71.883 70.528 1.355 RESID 15 (T): H 9.207 9.207 8.218 0.989 RESID 16 (A): HA 4.533 4.533 4.340 0.193 RESID 16 (A): CA 48.500 48.500 51.394 -2.894 RESID 16 (A): CB 20.986 20.986 21.784 -0.798 RESID 16 (A): H 8.234 8.234 8.116 0.118 RESID 17 (W): HA 4.890 4.890 4.693 0.197 RESID 17 (W): CA 55.197 55.197 57.907 -2.710 RESID 17 (W): CB 28.122 28.122 30.300 -2.178 RESID 17 (W): H 8.374 8.374 8.322 0.052 RESID 18 (I): HA 4.343 4.343 4.127 0.216 RESID 18 (I): CA 58.550 58.550 61.620 -3.070 RESID 18 (I): CB 38.017 38.017 37.527 0.490 RESID 18 (I): H 7.112 7.112 7.886 -0.774 RESID 19 (C): HA 4.845 4.845 4.693 0.152 RESID 19 (C): CA 52.590 52.590 58.547 -5.957 RESID 19 (C): CB 42.427 42.427 28.622 13.805 RESID 19 (C): H 8.517 8.517 8.583 -0.066 N HA C CA CB H RESID 3 (W): ----- -0.156 ----- -0.614 -3.102 0.236 RESID 4 (G): ----- ----- ----- -0.329 ----- 0.382 RESID 5 (G): ----- ----- ----- -2.689 ----- 1.465 RESID 6 (D): ----- 0.151 ----- -3.779 -4.550 -0.180 RESID 7 (C): ----- 0.040 ----- -3.066 13.718 0.140 RESID 8 (T): ----- -0.235 ----- 0.631 -3.908 0.614 RESID 9 (D): ----- -0.005 ----- -1.153 -5.221 -0.265 RESID 10 (F): ----- -0.169 ----- -1.794 -0.224 0.287 RESID 11 (L): ----- -0.454 ----- -0.119 -1.802 0.055 RESID 12 (G): ----- ----- ----- -1.237 ----- 0.086 RESID 13 (C): ----- -0.607 ----- ----- ----- 0.327 RESID 14 (G): ----- ----- ----- -1.000 ----- -0.290 RESID 15 (T): ----- 0.759 ----- -1.712 1.355 0.989 RESID 16 (A): ----- 0.193 ----- -2.894 -0.798 0.118 RESID 17 (W): ----- 0.197 ----- -2.710 -2.178 0.052 RESID 18 (I): ----- 0.216 ----- -3.070 0.490 -0.774 RESID 19 (C): ----- 0.152 ----- -5.957 13.805 -0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 21 Average Difference: 0.034 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.472 ppm Count: 17 Average Difference: 1.924 +/- 1.601 ppm DATA CS_STAT_INFO CB RMS: 5.978 ppm Count: 13 Average Difference: -0.471 +/- 6.202 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 18 Average Difference: -0.243 +/- 0.548 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.639 0.220 RESID 2 (V): CA 58.427 58.427 59.840 -1.413 RESID 2 (V): CB 32.195 32.195 33.796 -1.601 RESID 2 (V): H 9.194 9.194 8.185 1.009 RESID 3 (W): HA 4.870 4.870 5.052 -0.182 RESID 3 (W): CA 55.776 55.776 56.239 -0.463 RESID 3 (W): CB 29.573 29.573 32.828 -3.255 RESID 3 (W): H 8.721 8.721 8.466 0.255 RESID 4 (G): CA 44.651 44.651 44.915 -0.264 RESID 4 (G): H 8.193 8.193 7.686 0.507 RESID 5 (G): CA 42.116 42.116 44.653 -2.537 RESID 5 (G): H 8.646 8.646 7.260 1.386 RESID 6 (D): HA 4.908 4.908 4.750 0.158 RESID 6 (D): CA 51.550 51.550 55.340 -3.790 RESID 6 (D): CB 37.574 37.574 42.113 -4.539 RESID 6 (D): H 8.237 8.237 8.464 -0.227 RESID 7 (C): HA 4.901 4.901 5.126 -0.225 RESID 7 (C): CA 53.210 53.210 56.296 -3.086 RESID 7 (C): CB 43.900 43.900 30.308 13.592 RESID 7 (C): H 7.835 7.835 8.024 -0.189 RESID 8 (T): HA 4.629 4.629 4.617 0.012 RESID 8 (T): CA 61.705 61.705 61.575 0.130 RESID 8 (T): CB 68.438 68.438 71.729 -3.291 RESID 8 (T): H 8.501 8.501 8.084 0.417 RESID 9 (D): HA 4.612 4.612 4.533 0.079 RESID 9 (D): CA 52.970 52.970 54.045 -1.075 RESID 9 (D): CB 35.754 35.754 40.746 -4.992 RESID 9 (D): H 7.887 7.887 8.298 -0.411 RESID 10 (F): HA 4.409 4.409 4.598 -0.189 RESID 10 (F): CA 55.779 55.779 57.401 -1.622 RESID 10 (F): CB 40.198 40.198 40.504 -0.306 RESID 10 (F): H 8.541 8.541 8.155 0.386 RESID 11 (L): HA 3.964 3.964 4.514 -0.550 RESID 11 (L): CA 55.490 55.490 55.401 0.089 RESID 11 (L): CB 40.425 40.425 42.289 -1.864 RESID 11 (L): H 8.530 8.530 8.409 0.121 RESID 12 (G): CA 43.744 43.744 45.026 -1.282 RESID 12 (G): H 9.002 9.002 8.852 0.150 RESID 13 (C): HA 4.597 4.597 4.934 -0.337 RESID 13 (C): H 8.628 8.628 8.102 0.526 RESID 14 (G): CA 44.874 44.874 45.641 -0.767 RESID 14 (G): H 7.619 7.619 7.754 -0.135 RESID 15 (T): HA 5.549 5.549 4.716 0.833 RESID 15 (T): CA 58.660 58.660 60.251 -1.591 RESID 15 (T): CB 71.883 71.883 70.457 1.426 RESID 15 (T): H 9.207 9.207 8.063 1.144 RESID 16 (A): HA 4.533 4.533 4.376 0.157 RESID 16 (A): CA 48.500 48.500 50.862 -2.362 RESID 16 (A): CB 20.986 20.986 21.411 -0.425 RESID 16 (A): H 8.234 8.234 7.559 0.675 RESID 17 (W): HA 4.890 4.890 4.708 0.182 RESID 17 (W): CA 55.197 55.197 58.550 -3.353 RESID 17 (W): CB 28.122 28.122 29.921 -1.799 RESID 17 (W): H 8.374 8.374 8.160 0.214 RESID 18 (I): HA 4.343 4.343 4.395 -0.052 RESID 18 (I): CA 58.550 58.550 61.017 -2.467 RESID 18 (I): CB 38.017 38.017 39.363 -1.346 RESID 18 (I): H 7.112 7.112 7.931 -0.819 RESID 19 (C): HA 4.845 4.845 4.685 0.160 RESID 19 (C): CA 52.590 52.590 59.123 -6.532 RESID 19 (C): CB 42.427 42.427 28.646 13.781 RESID 19 (C): H 8.517 8.517 8.639 -0.122 N HA C CA CB H RESID 3 (W): ----- -0.182 ----- -0.463 -3.255 0.255 RESID 4 (G): ----- ----- ----- -0.264 ----- 0.507 RESID 5 (G): ----- ----- ----- -2.537 ----- 1.386 RESID 6 (D): ----- 0.158 ----- -3.790 -4.539 -0.227 RESID 7 (C): ----- -0.225 ----- -3.086 13.592 -0.189 RESID 8 (T): ----- 0.012 ----- 0.130 -3.291 0.417 RESID 9 (D): ----- 0.079 ----- -1.075 -4.992 -0.411 RESID 10 (F): ----- -0.189 ----- -1.622 -0.306 0.386 RESID 11 (L): ----- -0.550 ----- 0.089 -1.864 0.121 RESID 12 (G): ----- ----- ----- -1.282 ----- 0.150 RESID 13 (C): ----- -0.337 ----- ----- ----- 0.526 RESID 14 (G): ----- ----- ----- -0.767 ----- -0.135 RESID 15 (T): ----- 0.833 ----- -1.591 1.426 1.144 RESID 16 (A): ----- 0.157 ----- -2.362 -0.425 0.675 RESID 17 (W): ----- 0.182 ----- -3.353 -1.799 0.214 RESID 18 (I): ----- -0.052 ----- -2.467 -1.346 -0.819 RESID 19 (C): ----- 0.160 ----- -6.532 13.781 -0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 21 Average Difference: 0.036 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.506 ppm Count: 17 Average Difference: 1.905 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 5.916 ppm Count: 13 Average Difference: -0.414 +/- 6.143 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 18 Average Difference: -0.271 +/- 0.560 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.660 0.199 RESID 2 (V): CA 58.427 58.427 59.920 -1.493 RESID 2 (V): CB 32.195 32.195 33.714 -1.519 RESID 2 (V): H 9.194 9.194 8.437 0.757 RESID 3 (W): HA 4.870 4.870 5.224 -0.354 RESID 3 (W): CA 55.776 55.776 56.393 -0.617 RESID 3 (W): CB 29.573 29.573 33.423 -3.850 RESID 3 (W): H 8.721 8.721 8.385 0.336 RESID 4 (G): CA 44.651 44.651 44.903 -0.252 RESID 4 (G): H 8.193 8.193 7.783 0.410 RESID 5 (G): CA 42.116 42.116 44.715 -2.599 RESID 5 (G): H 8.646 8.646 7.166 1.480 RESID 6 (D): HA 4.908 4.908 4.686 0.222 RESID 6 (D): CA 51.550 51.550 54.665 -3.115 RESID 6 (D): CB 37.574 37.574 41.967 -4.393 RESID 6 (D): H 8.237 8.237 8.489 -0.252 RESID 7 (C): HA 4.901 4.901 5.125 -0.224 RESID 7 (C): CA 53.210 53.210 56.427 -3.217 RESID 7 (C): CB 43.900 43.900 30.116 13.784 RESID 7 (C): H 7.835 7.835 7.926 -0.091 RESID 8 (T): HA 4.629 4.629 4.677 -0.048 RESID 8 (T): CA 61.705 61.705 61.652 0.053 RESID 8 (T): CB 68.438 68.438 71.832 -3.394 RESID 8 (T): H 8.501 8.501 8.143 0.358 RESID 9 (D): HA 4.612 4.612 4.410 0.202 RESID 9 (D): CA 52.970 52.970 54.064 -1.094 RESID 9 (D): CB 35.754 35.754 40.468 -4.714 RESID 9 (D): H 7.887 7.887 8.139 -0.252 RESID 10 (F): HA 4.409 4.409 4.637 -0.228 RESID 10 (F): CA 55.779 55.779 57.370 -1.591 RESID 10 (F): CB 40.198 40.198 40.249 -0.051 RESID 10 (F): H 8.541 8.541 8.027 0.514 RESID 11 (L): HA 3.964 3.964 4.424 -0.460 RESID 11 (L): CA 55.490 55.490 55.460 0.030 RESID 11 (L): CB 40.425 40.425 42.375 -1.950 RESID 11 (L): H 8.530 8.530 8.578 -0.048 RESID 12 (G): CA 43.744 43.744 44.885 -1.141 RESID 12 (G): H 9.002 9.002 8.943 0.059 RESID 13 (C): HA 4.597 4.597 4.472 0.125 RESID 13 (C): H 8.628 8.628 8.120 0.508 RESID 14 (G): CA 44.874 44.874 45.737 -0.863 RESID 14 (G): H 7.619 7.619 7.683 -0.064 RESID 15 (T): HA 5.549 5.549 4.787 0.762 RESID 15 (T): CA 58.660 58.660 59.850 -1.190 RESID 15 (T): CB 71.883 71.883 70.596 1.287 RESID 15 (T): H 9.207 9.207 8.004 1.203 RESID 16 (A): HA 4.533 4.533 4.379 0.154 RESID 16 (A): CA 48.500 48.500 50.913 -2.413 RESID 16 (A): CB 20.986 20.986 21.167 -0.181 RESID 16 (A): H 8.234 8.234 7.440 0.794 RESID 17 (W): HA 4.890 4.890 4.735 0.155 RESID 17 (W): CA 55.197 55.197 58.164 -2.967 RESID 17 (W): CB 28.122 28.122 29.840 -1.718 RESID 17 (W): H 8.374 8.374 8.059 0.315 RESID 18 (I): HA 4.343 4.343 4.284 0.059 RESID 18 (I): CA 58.550 58.550 60.703 -2.153 RESID 18 (I): CB 38.017 38.017 37.420 0.597 RESID 18 (I): H 7.112 7.112 8.094 -0.982 RESID 19 (C): HA 4.845 4.845 4.635 0.210 RESID 19 (C): CA 52.590 52.590 59.124 -6.535 RESID 19 (C): CB 42.427 42.427 28.609 13.818 RESID 19 (C): H 8.517 8.517 8.817 -0.300 N HA C CA CB H RESID 3 (W): ----- -0.354 ----- -0.617 -3.850 0.336 RESID 4 (G): ----- ----- ----- -0.252 ----- 0.410 RESID 5 (G): ----- ----- ----- -2.599 ----- 1.480 RESID 6 (D): ----- 0.222 ----- -3.115 -4.393 -0.252 RESID 7 (C): ----- -0.224 ----- -3.217 13.784 -0.091 RESID 8 (T): ----- -0.048 ----- 0.053 -3.394 0.358 RESID 9 (D): ----- 0.202 ----- -1.094 -4.714 -0.252 RESID 10 (F): ----- -0.228 ----- -1.591 -0.051 0.514 RESID 11 (L): ----- -0.460 ----- 0.030 -1.950 -0.048 RESID 12 (G): ----- ----- ----- -1.141 ----- 0.059 RESID 13 (C): ----- 0.125 ----- ----- ----- 0.508 RESID 14 (G): ----- ----- ----- -0.863 ----- -0.064 RESID 15 (T): ----- 0.762 ----- -1.190 1.287 1.203 RESID 16 (A): ----- 0.154 ----- -2.413 -0.181 0.794 RESID 17 (W): ----- 0.155 ----- -2.967 -1.718 0.315 RESID 18 (I): ----- 0.059 ----- -2.153 0.597 -0.982 RESID 19 (C): ----- 0.210 ----- -6.535 13.818 -0.300 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 21 Average Difference: 0.014 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.409 ppm Count: 17 Average Difference: 1.833 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 5.948 ppm Count: 13 Average Difference: -0.594 +/- 6.160 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 18 Average Difference: -0.264 +/- 0.585 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.513 0.346 RESID 2 (V): CA 58.427 58.427 59.284 -0.857 RESID 2 (V): CB 32.195 32.195 33.549 -1.354 RESID 2 (V): H 9.194 9.194 8.098 1.096 RESID 3 (W): HA 4.870 4.870 5.102 -0.232 RESID 3 (W): CA 55.776 55.776 57.190 -1.414 RESID 3 (W): CB 29.573 29.573 31.721 -2.148 RESID 3 (W): H 8.721 8.721 8.455 0.266 RESID 4 (G): CA 44.651 44.651 44.585 0.066 RESID 4 (G): H 8.193 8.193 8.085 0.108 RESID 5 (G): CA 42.116 42.116 45.079 -2.963 RESID 5 (G): H 8.646 8.646 7.280 1.366 RESID 6 (D): HA 4.908 4.908 4.868 0.040 RESID 6 (D): CA 51.550 51.550 54.442 -2.892 RESID 6 (D): CB 37.574 37.574 42.098 -4.524 RESID 6 (D): H 8.237 8.237 8.603 -0.366 RESID 7 (C): HA 4.901 4.901 5.034 -0.133 RESID 7 (C): CA 53.210 53.210 56.594 -3.384 RESID 7 (C): CB 43.900 43.900 28.586 15.314 RESID 7 (C): H 7.835 7.835 7.682 0.153 RESID 8 (T): HA 4.629 4.629 4.731 -0.102 RESID 8 (T): CA 61.705 61.705 61.639 0.066 RESID 8 (T): CB 68.438 68.438 71.763 -3.325 RESID 8 (T): H 8.501 8.501 7.979 0.522 RESID 9 (D): HA 4.612 4.612 4.433 0.179 RESID 9 (D): CA 52.970 52.970 53.756 -0.786 RESID 9 (D): CB 35.754 35.754 40.526 -4.772 RESID 9 (D): H 7.887 7.887 8.214 -0.327 RESID 10 (F): HA 4.409 4.409 4.664 -0.255 RESID 10 (F): CA 55.779 55.779 57.285 -1.506 RESID 10 (F): CB 40.198 40.198 40.171 0.027 RESID 10 (F): H 8.541 8.541 8.076 0.465 RESID 11 (L): HA 3.964 3.964 4.256 -0.292 RESID 11 (L): CA 55.490 55.490 56.034 -0.544 RESID 11 (L): CB 40.425 40.425 41.684 -1.259 RESID 11 (L): H 8.530 8.530 8.570 -0.041 RESID 12 (G): CA 43.744 43.744 45.002 -1.258 RESID 12 (G): H 9.002 9.002 8.971 0.031 RESID 13 (C): HA 4.597 4.597 4.467 0.130 RESID 13 (C): H 8.628 8.628 8.037 0.591 RESID 14 (G): CA 44.874 44.874 45.568 -0.694 RESID 14 (G): H 7.619 7.619 7.690 -0.071 RESID 15 (T): HA 5.549 5.549 4.875 0.674 RESID 15 (T): CA 58.660 58.660 59.920 -1.260 RESID 15 (T): CB 71.883 71.883 70.621 1.262 RESID 15 (T): H 9.207 9.207 7.898 1.309 RESID 16 (A): HA 4.533 4.533 4.412 0.121 RESID 16 (A): CA 48.500 48.500 51.252 -2.752 RESID 16 (A): CB 20.986 20.986 21.130 -0.144 RESID 16 (A): H 8.234 8.234 7.569 0.665 RESID 17 (W): HA 4.890 4.890 4.780 0.110 RESID 17 (W): CA 55.197 55.197 57.569 -2.372 RESID 17 (W): CB 28.122 28.122 30.452 -2.330 RESID 17 (W): H 8.374 8.374 8.237 0.137 RESID 18 (I): HA 4.343 4.343 4.200 0.143 RESID 18 (I): CA 58.550 58.550 61.584 -3.034 RESID 18 (I): CB 38.017 38.017 37.938 0.079 RESID 18 (I): H 7.112 7.112 8.051 -0.939 RESID 19 (C): HA 4.845 4.845 4.699 0.146 RESID 19 (C): CA 52.590 52.590 58.776 -6.186 RESID 19 (C): CB 42.427 42.427 28.161 14.266 RESID 19 (C): H 8.517 8.517 8.688 -0.171 N HA C CA CB H RESID 3 (W): ----- -0.232 ----- -1.414 -2.148 0.266 RESID 4 (G): ----- ----- ----- 0.066 ----- 0.108 RESID 5 (G): ----- ----- ----- -2.963 ----- 1.366 RESID 6 (D): ----- 0.040 ----- -2.892 -4.524 -0.366 RESID 7 (C): ----- -0.133 ----- -3.384 15.314 0.153 RESID 8 (T): ----- -0.102 ----- 0.066 -3.325 0.522 RESID 9 (D): ----- 0.179 ----- -0.786 -4.772 -0.327 RESID 10 (F): ----- -0.255 ----- -1.506 0.027 0.465 RESID 11 (L): ----- -0.292 ----- -0.544 -1.259 -0.041 RESID 12 (G): ----- ----- ----- -1.258 ----- 0.031 RESID 13 (C): ----- 0.130 ----- ----- ----- 0.591 RESID 14 (G): ----- ----- ----- -0.694 ----- -0.071 RESID 15 (T): ----- 0.674 ----- -1.260 1.262 1.309 RESID 16 (A): ----- 0.121 ----- -2.752 -0.144 0.665 RESID 17 (W): ----- 0.110 ----- -2.372 -2.330 0.137 RESID 18 (I): ----- 0.143 ----- -3.034 0.079 -0.939 RESID 19 (C): ----- 0.146 ----- -6.186 14.266 -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 21 Average Difference: -0.019 +/- 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: 2.411 ppm Count: 17 Average Difference: 1.869 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 6.248 ppm Count: 13 Average Difference: -0.853 +/- 6.442 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 18 Average Difference: -0.266 +/- 0.598 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.371 0.488 RESID 2 (V): CA 58.427 58.427 61.139 -2.712 RESID 2 (V): CB 32.195 32.195 32.358 -0.164 RESID 2 (V): H 9.194 9.194 7.488 1.706 RESID 3 (W): HA 4.870 4.870 5.214 -0.344 RESID 3 (W): CA 55.776 55.776 56.024 -0.248 RESID 3 (W): CB 29.573 29.573 33.384 -3.811 RESID 3 (W): H 8.721 8.721 8.210 0.511 RESID 4 (G): CA 44.651 44.651 44.925 -0.274 RESID 4 (G): H 8.193 8.193 7.729 0.464 RESID 5 (G): CA 42.116 42.116 44.679 -2.563 RESID 5 (G): H 8.646 8.646 7.164 1.482 RESID 6 (D): HA 4.908 4.908 4.722 0.186 RESID 6 (D): CA 51.550 51.550 54.408 -2.858 RESID 6 (D): CB 37.574 37.574 42.030 -4.456 RESID 6 (D): H 8.237 8.237 8.531 -0.294 RESID 7 (C): HA 4.901 4.901 4.876 0.025 RESID 7 (C): CA 53.210 53.210 56.217 -3.007 RESID 7 (C): CB 43.900 43.900 29.992 13.908 RESID 7 (C): H 7.835 7.835 7.536 0.299 RESID 8 (T): HA 4.629 4.629 4.816 -0.187 RESID 8 (T): CA 61.705 61.705 61.205 0.500 RESID 8 (T): CB 68.438 68.438 72.408 -3.970 RESID 8 (T): H 8.501 8.501 7.958 0.543 RESID 9 (D): HA 4.612 4.612 4.593 0.019 RESID 9 (D): CA 52.970 52.970 54.035 -1.065 RESID 9 (D): CB 35.754 35.754 40.987 -5.234 RESID 9 (D): H 7.887 7.887 8.102 -0.215 RESID 10 (F): HA 4.409 4.409 4.647 -0.238 RESID 10 (F): CA 55.779 55.779 57.473 -1.694 RESID 10 (F): CB 40.198 40.198 40.501 -0.303 RESID 10 (F): H 8.541 8.541 8.169 0.372 RESID 11 (L): HA 3.964 3.964 4.265 -0.301 RESID 11 (L): CA 55.490 55.490 56.031 -0.541 RESID 11 (L): CB 40.425 40.425 41.643 -1.218 RESID 11 (L): H 8.530 8.530 8.585 -0.055 RESID 12 (G): CA 43.744 43.744 45.153 -1.409 RESID 12 (G): H 9.002 9.002 8.901 0.101 RESID 13 (C): HA 4.597 4.597 4.993 -0.396 RESID 13 (C): H 8.628 8.628 8.063 0.565 RESID 14 (G): CA 44.874 44.874 45.614 -0.740 RESID 14 (G): H 7.619 7.619 7.796 -0.177 RESID 15 (T): HA 5.549 5.549 4.751 0.798 RESID 15 (T): CA 58.660 58.660 60.346 -1.687 RESID 15 (T): CB 71.883 71.883 70.647 1.236 RESID 15 (T): H 9.207 9.207 8.095 1.112 RESID 16 (A): HA 4.533 4.533 4.263 0.270 RESID 16 (A): CA 48.500 48.500 50.950 -2.450 RESID 16 (A): CB 20.986 20.986 21.854 -0.868 RESID 16 (A): H 8.234 8.234 7.772 0.462 RESID 17 (W): HA 4.890 4.890 4.745 0.145 RESID 17 (W): CA 55.197 55.197 57.685 -2.488 RESID 17 (W): CB 28.122 28.122 30.332 -2.210 RESID 17 (W): H 8.374 8.374 8.184 0.190 RESID 18 (I): HA 4.343 4.343 4.254 0.089 RESID 18 (I): CA 58.550 58.550 61.347 -2.797 RESID 18 (I): CB 38.017 38.017 37.610 0.407 RESID 18 (I): H 7.112 7.112 7.989 -0.877 RESID 19 (C): HA 4.845 4.845 4.830 0.015 RESID 19 (C): CA 52.590 52.590 56.588 -3.998 RESID 19 (C): CB 42.427 42.427 28.683 13.744 RESID 19 (C): H 8.517 8.517 8.358 0.159 N HA C CA CB H RESID 3 (W): ----- -0.344 ----- -0.248 -3.811 0.511 RESID 4 (G): ----- ----- ----- -0.274 ----- 0.464 RESID 5 (G): ----- ----- ----- -2.563 ----- 1.482 RESID 6 (D): ----- 0.186 ----- -2.858 -4.456 -0.294 RESID 7 (C): ----- 0.025 ----- -3.007 13.908 0.299 RESID 8 (T): ----- -0.187 ----- 0.500 -3.970 0.543 RESID 9 (D): ----- 0.019 ----- -1.065 -5.234 -0.215 RESID 10 (F): ----- -0.238 ----- -1.694 -0.303 0.372 RESID 11 (L): ----- -0.301 ----- -0.541 -1.218 -0.055 RESID 12 (G): ----- ----- ----- -1.409 ----- 0.101 RESID 13 (C): ----- -0.396 ----- ----- ----- 0.565 RESID 14 (G): ----- ----- ----- -0.740 ----- -0.177 RESID 15 (T): ----- 0.798 ----- -1.687 1.236 1.112 RESID 16 (A): ----- 0.270 ----- -2.450 -0.868 0.462 RESID 17 (W): ----- 0.145 ----- -2.488 -2.210 0.190 RESID 18 (I): ----- 0.089 ----- -2.797 0.407 -0.877 RESID 19 (C): ----- 0.015 ----- -3.998 13.744 0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 21 Average Difference: 0.020 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.131 ppm Count: 17 Average Difference: 1.766 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 6.005 ppm Count: 13 Average Difference: -0.543 +/- 6.225 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 18 Average Difference: -0.353 +/- 0.625 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.602 0.257 RESID 2 (V): CA 58.427 58.427 59.653 -1.226 RESID 2 (V): CB 32.195 32.195 33.581 -1.386 RESID 2 (V): H 9.194 9.194 7.991 1.203 RESID 3 (W): HA 4.870 4.870 4.984 -0.114 RESID 3 (W): CA 55.776 55.776 56.646 -0.870 RESID 3 (W): CB 29.573 29.573 32.948 -3.375 RESID 3 (W): H 8.721 8.721 8.447 0.274 RESID 4 (G): CA 44.651 44.651 45.117 -0.466 RESID 4 (G): H 8.193 8.193 8.008 0.185 RESID 5 (G): CA 42.116 42.116 44.740 -2.624 RESID 5 (G): H 8.646 8.646 7.534 1.112 RESID 6 (D): HA 4.908 4.908 4.737 0.171 RESID 6 (D): CA 51.550 51.550 55.520 -3.970 RESID 6 (D): CB 37.574 37.574 42.110 -4.536 RESID 6 (D): H 8.237 8.237 8.336 -0.099 RESID 7 (C): HA 4.901 4.901 4.817 0.084 RESID 7 (C): CA 53.210 53.210 57.294 -4.084 RESID 7 (C): CB 43.900 43.900 30.504 13.396 RESID 7 (C): H 7.835 7.835 7.838 -0.003 RESID 8 (T): HA 4.629 4.629 4.869 -0.240 RESID 8 (T): CA 61.705 61.705 61.490 0.214 RESID 8 (T): CB 68.438 68.438 72.644 -4.206 RESID 8 (T): H 8.501 8.501 8.101 0.400 RESID 9 (D): HA 4.612 4.612 4.544 0.068 RESID 9 (D): CA 52.970 52.970 54.191 -1.221 RESID 9 (D): CB 35.754 35.754 41.032 -5.278 RESID 9 (D): H 7.887 7.887 8.161 -0.274 RESID 10 (F): HA 4.409 4.409 4.579 -0.170 RESID 10 (F): CA 55.779 55.779 57.471 -1.692 RESID 10 (F): CB 40.198 40.198 40.368 -0.170 RESID 10 (F): H 8.541 8.541 8.178 0.363 RESID 11 (L): HA 3.964 3.964 4.494 -0.530 RESID 11 (L): CA 55.490 55.490 55.477 0.013 RESID 11 (L): CB 40.425 40.425 42.324 -1.899 RESID 11 (L): H 8.530 8.530 8.404 0.126 RESID 12 (G): CA 43.744 43.744 45.016 -1.272 RESID 12 (G): H 9.002 9.002 8.846 0.156 RESID 13 (C): HA 4.597 4.597 4.954 -0.357 RESID 13 (C): H 8.628 8.628 8.076 0.552 RESID 14 (G): CA 44.874 44.874 45.561 -0.687 RESID 14 (G): H 7.619 7.619 7.705 -0.086 RESID 15 (T): HA 5.549 5.549 4.759 0.790 RESID 15 (T): CA 58.660 58.660 60.173 -1.513 RESID 15 (T): CB 71.883 71.883 70.596 1.287 RESID 15 (T): H 9.207 9.207 8.187 1.020 RESID 16 (A): HA 4.533 4.533 4.361 0.172 RESID 16 (A): CA 48.500 48.500 50.860 -2.360 RESID 16 (A): CB 20.986 20.986 21.453 -0.467 RESID 16 (A): H 8.234 8.234 7.860 0.374 RESID 17 (W): HA 4.890 4.890 4.749 0.141 RESID 17 (W): CA 55.197 55.197 57.540 -2.343 RESID 17 (W): CB 28.122 28.122 30.151 -2.030 RESID 17 (W): H 8.374 8.374 8.335 0.039 RESID 18 (I): HA 4.343 4.343 4.128 0.215 RESID 18 (I): CA 58.550 58.550 61.794 -3.244 RESID 18 (I): CB 38.017 38.017 37.317 0.700 RESID 18 (I): H 7.112 7.112 7.862 -0.750 RESID 19 (C): HA 4.845 4.845 4.610 0.235 RESID 19 (C): CA 52.590 52.590 58.743 -6.153 RESID 19 (C): CB 42.427 42.427 29.141 13.286 RESID 19 (C): H 8.517 8.517 8.727 -0.210 N HA C CA CB H RESID 3 (W): ----- -0.114 ----- -0.870 -3.375 0.274 RESID 4 (G): ----- ----- ----- -0.466 ----- 0.185 RESID 5 (G): ----- ----- ----- -2.624 ----- 1.112 RESID 6 (D): ----- 0.171 ----- -3.970 -4.536 -0.099 RESID 7 (C): ----- 0.084 ----- -4.084 13.396 -0.003 RESID 8 (T): ----- -0.240 ----- 0.214 -4.206 0.400 RESID 9 (D): ----- 0.068 ----- -1.221 -5.278 -0.274 RESID 10 (F): ----- -0.170 ----- -1.692 -0.170 0.363 RESID 11 (L): ----- -0.530 ----- 0.013 -1.899 0.126 RESID 12 (G): ----- ----- ----- -1.272 ----- 0.156 RESID 13 (C): ----- -0.357 ----- ----- ----- 0.552 RESID 14 (G): ----- ----- ----- -0.687 ----- -0.086 RESID 15 (T): ----- 0.790 ----- -1.513 1.287 1.020 RESID 16 (A): ----- 0.172 ----- -2.360 -0.467 0.374 RESID 17 (W): ----- 0.141 ----- -2.343 -2.030 0.039 RESID 18 (I): ----- 0.215 ----- -3.244 0.700 -0.750 RESID 19 (C): ----- 0.235 ----- -6.153 13.286 -0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 21 Average Difference: 0.021 +/- 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: 2.544 ppm Count: 17 Average Difference: 1.971 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 5.854 ppm Count: 13 Average Difference: -0.409 +/- 6.078 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 18 Average Difference: -0.243 +/- 0.500 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.629 0.230 RESID 2 (V): CA 58.427 58.427 59.760 -1.333 RESID 2 (V): CB 32.195 32.195 33.608 -1.413 RESID 2 (V): H 9.194 9.194 8.123 1.071 RESID 3 (W): HA 4.870 4.870 5.006 -0.136 RESID 3 (W): CA 55.776 55.776 56.730 -0.954 RESID 3 (W): CB 29.573 29.573 33.243 -3.671 RESID 3 (W): H 8.721 8.721 8.448 0.273 RESID 4 (G): CA 44.651 44.651 45.095 -0.444 RESID 4 (G): H 8.193 8.193 7.948 0.245 RESID 5 (G): CA 42.116 42.116 44.793 -2.677 RESID 5 (G): H 8.646 8.646 7.540 1.106 RESID 6 (D): HA 4.908 4.908 4.746 0.162 RESID 6 (D): CA 51.550 51.550 55.013 -3.463 RESID 6 (D): CB 37.574 37.574 41.917 -4.343 RESID 6 (D): H 8.237 8.237 8.662 -0.425 RESID 7 (C): HA 4.901 4.901 4.945 -0.044 RESID 7 (C): CA 53.210 53.210 57.664 -4.454 RESID 7 (C): CB 43.900 43.900 29.476 14.424 RESID 7 (C): H 7.835 7.835 7.733 0.102 RESID 8 (T): HA 4.629 4.629 4.681 -0.052 RESID 8 (T): CA 61.705 61.705 61.468 0.237 RESID 8 (T): CB 68.438 68.438 71.476 -3.038 RESID 8 (T): H 8.501 8.501 7.989 0.512 RESID 9 (D): HA 4.612 4.612 4.515 0.097 RESID 9 (D): CA 52.970 52.970 54.067 -1.097 RESID 9 (D): CB 35.754 35.754 40.720 -4.966 RESID 9 (D): H 7.887 7.887 8.300 -0.413 RESID 10 (F): HA 4.409 4.409 4.590 -0.181 RESID 10 (F): CA 55.779 55.779 57.428 -1.649 RESID 10 (F): CB 40.198 40.198 40.445 -0.247 RESID 10 (F): H 8.541 8.541 8.164 0.377 RESID 11 (L): HA 3.964 3.964 4.502 -0.538 RESID 11 (L): CA 55.490 55.490 55.448 0.042 RESID 11 (L): CB 40.425 40.425 42.306 -1.881 RESID 11 (L): H 8.530 8.530 8.408 0.122 RESID 12 (G): CA 43.744 43.744 45.020 -1.276 RESID 12 (G): H 9.002 9.002 8.847 0.155 RESID 13 (C): HA 4.597 4.597 4.938 -0.341 RESID 13 (C): H 8.628 8.628 8.091 0.537 RESID 14 (G): CA 44.874 44.874 45.552 -0.678 RESID 14 (G): H 7.619 7.619 7.699 -0.080 RESID 15 (T): HA 5.549 5.549 4.738 0.811 RESID 15 (T): CA 58.660 58.660 60.189 -1.529 RESID 15 (T): CB 71.883 71.883 70.602 1.281 RESID 15 (T): H 9.207 9.207 8.159 1.048 RESID 16 (A): HA 4.533 4.533 4.312 0.221 RESID 16 (A): CA 48.500 48.500 50.881 -2.381 RESID 16 (A): CB 20.986 20.986 21.415 -0.429 RESID 16 (A): H 8.234 8.234 7.617 0.617 RESID 17 (W): HA 4.890 4.890 4.686 0.204 RESID 17 (W): CA 55.197 55.197 57.911 -2.714 RESID 17 (W): CB 28.122 28.122 30.229 -2.107 RESID 17 (W): H 8.374 8.374 8.257 0.117 RESID 18 (I): HA 4.343 4.343 4.184 0.159 RESID 18 (I): CA 58.550 58.550 61.578 -3.028 RESID 18 (I): CB 38.017 38.017 37.084 0.933 RESID 18 (I): H 7.112 7.112 7.906 -0.794 RESID 19 (C): HA 4.845 4.845 4.799 0.046 RESID 19 (C): CA 52.590 52.590 57.055 -4.465 RESID 19 (C): CB 42.427 42.427 28.637 13.790 RESID 19 (C): H 8.517 8.517 8.458 0.059 N HA C CA CB H RESID 3 (W): ----- -0.136 ----- -0.954 -3.671 0.273 RESID 4 (G): ----- ----- ----- -0.444 ----- 0.245 RESID 5 (G): ----- ----- ----- -2.677 ----- 1.106 RESID 6 (D): ----- 0.162 ----- -3.463 -4.343 -0.425 RESID 7 (C): ----- -0.044 ----- -4.454 14.424 0.102 RESID 8 (T): ----- -0.052 ----- 0.237 -3.038 0.512 RESID 9 (D): ----- 0.097 ----- -1.097 -4.966 -0.413 RESID 10 (F): ----- -0.181 ----- -1.649 -0.247 0.377 RESID 11 (L): ----- -0.538 ----- 0.042 -1.881 0.122 RESID 12 (G): ----- ----- ----- -1.276 ----- 0.155 RESID 13 (C): ----- -0.341 ----- ----- ----- 0.537 RESID 14 (G): ----- ----- ----- -0.678 ----- -0.080 RESID 15 (T): ----- 0.811 ----- -1.529 1.281 1.048 RESID 16 (A): ----- 0.221 ----- -2.381 -0.429 0.617 RESID 17 (W): ----- 0.204 ----- -2.714 -2.107 0.117 RESID 18 (I): ----- 0.159 ----- -3.028 0.933 -0.794 RESID 19 (C): ----- 0.046 ----- -4.465 13.790 0.059 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 21 Average Difference: 0.022 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.332 ppm Count: 17 Average Difference: 1.874 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 6.058 ppm Count: 13 Average Difference: -0.641 +/- 6.270 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 18 Average Difference: -0.257 +/- 0.517 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.595 0.264 RESID 2 (V): CA 58.427 58.427 59.734 -1.307 RESID 2 (V): CB 32.195 32.195 33.593 -1.399 RESID 2 (V): H 9.194 9.194 8.085 1.109 RESID 3 (W): HA 4.870 4.870 5.033 -0.163 RESID 3 (W): CA 55.776 55.776 56.584 -0.808 RESID 3 (W): CB 29.573 29.573 32.992 -3.420 RESID 3 (W): H 8.721 8.721 8.452 0.269 RESID 4 (G): CA 44.651 44.651 44.958 -0.307 RESID 4 (G): H 8.193 8.193 7.760 0.433 RESID 5 (G): CA 42.116 42.116 45.093 -2.977 RESID 5 (G): H 8.646 8.646 7.148 1.498 RESID 6 (D): HA 4.908 4.908 4.707 0.202 RESID 6 (D): CA 51.550 51.550 54.521 -2.971 RESID 6 (D): CB 37.574 37.574 41.898 -4.324 RESID 6 (D): H 8.237 8.237 8.657 -0.420 RESID 7 (C): HA 4.901 4.901 5.053 -0.152 RESID 7 (C): CA 53.210 53.210 56.549 -3.339 RESID 7 (C): CB 43.900 43.900 29.899 14.001 RESID 7 (C): H 7.835 7.835 7.777 0.058 RESID 8 (T): HA 4.629 4.629 4.589 0.040 RESID 8 (T): CA 61.705 61.705 61.798 -0.093 RESID 8 (T): CB 68.438 68.438 71.751 -3.313 RESID 8 (T): H 8.501 8.501 8.006 0.495 RESID 9 (D): HA 4.612 4.612 4.519 0.093 RESID 9 (D): CA 52.970 52.970 54.105 -1.135 RESID 9 (D): CB 35.754 35.754 40.725 -4.971 RESID 9 (D): H 7.887 7.887 8.287 -0.400 RESID 10 (F): HA 4.409 4.409 4.625 -0.216 RESID 10 (F): CA 55.779 55.779 57.567 -1.788 RESID 10 (F): CB 40.198 40.198 40.483 -0.285 RESID 10 (F): H 8.541 8.541 8.128 0.413 RESID 11 (L): HA 3.964 3.964 4.385 -0.421 RESID 11 (L): CA 55.490 55.490 55.664 -0.174 RESID 11 (L): CB 40.425 40.425 41.992 -1.567 RESID 11 (L): H 8.530 8.530 8.515 0.015 RESID 12 (G): CA 43.744 43.744 45.099 -1.355 RESID 12 (G): H 9.002 9.002 8.805 0.197 RESID 13 (C): HA 4.597 4.597 4.942 -0.345 RESID 13 (C): H 8.628 8.628 8.084 0.544 RESID 14 (G): CA 44.874 44.874 45.551 -0.677 RESID 14 (G): H 7.619 7.619 7.696 -0.077 RESID 15 (T): HA 5.549 5.549 4.808 0.741 RESID 15 (T): CA 58.660 58.660 60.396 -1.736 RESID 15 (T): CB 71.883 71.883 70.652 1.231 RESID 15 (T): H 9.207 9.207 8.112 1.095 RESID 16 (A): HA 4.533 4.533 4.415 0.118 RESID 16 (A): CA 48.500 48.500 50.942 -2.442 RESID 16 (A): CB 20.986 20.986 21.229 -0.243 RESID 16 (A): H 8.234 8.234 7.728 0.506 RESID 17 (W): HA 4.890 4.890 4.692 0.198 RESID 17 (W): CA 55.197 55.197 57.424 -2.227 RESID 17 (W): CB 28.122 28.122 30.241 -2.119 RESID 17 (W): H 8.374 8.374 8.213 0.161 RESID 18 (I): HA 4.343 4.343 4.194 0.149 RESID 18 (I): CA 58.550 58.550 61.387 -2.837 RESID 18 (I): CB 38.017 38.017 38.747 -0.730 RESID 18 (I): H 7.112 7.112 8.109 -0.997 RESID 19 (C): HA 4.845 4.845 4.648 0.197 RESID 19 (C): CA 52.590 52.590 58.477 -5.887 RESID 19 (C): CB 42.427 42.427 27.665 14.762 RESID 19 (C): H 8.517 8.517 8.540 -0.023 N HA C CA CB H RESID 3 (W): ----- -0.163 ----- -0.808 -3.420 0.269 RESID 4 (G): ----- ----- ----- -0.307 ----- 0.433 RESID 5 (G): ----- ----- ----- -2.977 ----- 1.498 RESID 6 (D): ----- 0.202 ----- -2.971 -4.324 -0.420 RESID 7 (C): ----- -0.152 ----- -3.339 14.001 0.058 RESID 8 (T): ----- 0.040 ----- -0.093 -3.313 0.495 RESID 9 (D): ----- 0.093 ----- -1.135 -4.971 -0.400 RESID 10 (F): ----- -0.216 ----- -1.788 -0.285 0.413 RESID 11 (L): ----- -0.421 ----- -0.174 -1.567 0.015 RESID 12 (G): ----- ----- ----- -1.355 ----- 0.197 RESID 13 (C): ----- -0.345 ----- ----- ----- 0.544 RESID 14 (G): ----- ----- ----- -0.677 ----- -0.077 RESID 15 (T): ----- 0.741 ----- -1.736 1.231 1.095 RESID 16 (A): ----- 0.118 ----- -2.442 -0.243 0.506 RESID 17 (W): ----- 0.198 ----- -2.227 -2.119 0.161 RESID 18 (I): ----- 0.149 ----- -2.837 -0.730 -0.997 RESID 19 (C): ----- 0.197 ----- -5.887 14.762 -0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 21 Average Difference: 0.026 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.361 ppm Count: 17 Average Difference: 1.886 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 6.146 ppm Count: 13 Average Difference: -0.586 +/- 6.368 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 18 Average Difference: -0.271 +/- 0.593 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.603 0.256 RESID 2 (V): CA 58.427 58.427 59.663 -1.236 RESID 2 (V): CB 32.195 32.195 34.029 -1.834 RESID 2 (V): H 9.194 9.194 8.097 1.097 RESID 3 (W): HA 4.870 4.870 5.164 -0.294 RESID 3 (W): CA 55.776 55.776 57.151 -1.375 RESID 3 (W): CB 29.573 29.573 31.925 -2.352 RESID 3 (W): H 8.721 8.721 8.569 0.152 RESID 4 (G): CA 44.651 44.651 44.604 0.047 RESID 4 (G): H 8.193 8.193 8.003 0.190 RESID 5 (G): CA 42.116 42.116 44.792 -2.676 RESID 5 (G): H 8.646 8.646 7.268 1.378 RESID 6 (D): HA 4.908 4.908 4.770 0.138 RESID 6 (D): CA 51.550 51.550 55.363 -3.813 RESID 6 (D): CB 37.574 37.574 42.119 -4.545 RESID 6 (D): H 8.237 8.237 8.460 -0.223 RESID 7 (C): HA 4.901 4.901 5.113 -0.212 RESID 7 (C): CA 53.210 53.210 56.353 -3.143 RESID 7 (C): CB 43.900 43.900 30.322 13.578 RESID 7 (C): H 7.835 7.835 8.137 -0.302 RESID 8 (T): HA 4.629 4.629 4.689 -0.060 RESID 8 (T): CA 61.705 61.705 61.662 0.043 RESID 8 (T): CB 68.438 68.438 71.880 -3.442 RESID 8 (T): H 8.501 8.501 8.150 0.351 RESID 9 (D): HA 4.612 4.612 4.502 0.110 RESID 9 (D): CA 52.970 52.970 54.173 -1.203 RESID 9 (D): CB 35.754 35.754 40.746 -4.992 RESID 9 (D): H 7.887 7.887 8.277 -0.390 RESID 10 (F): HA 4.409 4.409 4.584 -0.175 RESID 10 (F): CA 55.779 55.779 57.404 -1.625 RESID 10 (F): CB 40.198 40.198 40.462 -0.264 RESID 10 (F): H 8.541 8.541 8.144 0.397 RESID 11 (L): HA 3.964 3.964 4.487 -0.523 RESID 11 (L): CA 55.490 55.490 55.427 0.063 RESID 11 (L): CB 40.425 40.425 42.294 -1.869 RESID 11 (L): H 8.530 8.530 8.400 0.130 RESID 12 (G): CA 43.744 43.744 45.005 -1.261 RESID 12 (G): H 9.002 9.002 8.827 0.175 RESID 13 (C): HA 4.597 4.597 4.936 -0.339 RESID 13 (C): H 8.628 8.628 8.070 0.558 RESID 14 (G): CA 44.874 44.874 45.462 -0.588 RESID 14 (G): H 7.619 7.619 7.656 -0.037 RESID 15 (T): HA 5.549 5.549 4.791 0.758 RESID 15 (T): CA 58.660 58.660 60.355 -1.695 RESID 15 (T): CB 71.883 71.883 70.733 1.150 RESID 15 (T): H 9.207 9.207 8.068 1.139 RESID 16 (A): HA 4.533 4.533 4.311 0.222 RESID 16 (A): CA 48.500 48.500 50.836 -2.336 RESID 16 (A): CB 20.986 20.986 21.197 -0.211 RESID 16 (A): H 8.234 8.234 7.696 0.538 RESID 17 (W): HA 4.890 4.890 4.778 0.112 RESID 17 (W): CA 55.197 55.197 58.185 -2.989 RESID 17 (W): CB 28.122 28.122 29.956 -1.834 RESID 17 (W): H 8.374 8.374 8.091 0.283 RESID 18 (I): HA 4.343 4.343 4.316 0.027 RESID 18 (I): CA 58.550 58.550 60.533 -1.983 RESID 18 (I): CB 38.017 38.017 37.246 0.771 RESID 18 (I): H 7.112 7.112 7.983 -0.871 RESID 19 (C): HA 4.845 4.845 4.816 0.029 RESID 19 (C): CA 52.590 52.590 57.734 -5.144 RESID 19 (C): CB 42.427 42.427 29.904 12.523 RESID 19 (C): H 8.517 8.517 8.513 0.004 N HA C CA CB H RESID 3 (W): ----- -0.294 ----- -1.375 -2.352 0.152 RESID 4 (G): ----- ----- ----- 0.047 ----- 0.190 RESID 5 (G): ----- ----- ----- -2.676 ----- 1.378 RESID 6 (D): ----- 0.138 ----- -3.813 -4.545 -0.223 RESID 7 (C): ----- -0.212 ----- -3.143 13.578 -0.302 RESID 8 (T): ----- -0.060 ----- 0.043 -3.442 0.351 RESID 9 (D): ----- 0.110 ----- -1.203 -4.992 -0.390 RESID 10 (F): ----- -0.175 ----- -1.625 -0.264 0.397 RESID 11 (L): ----- -0.523 ----- 0.063 -1.869 0.130 RESID 12 (G): ----- ----- ----- -1.261 ----- 0.175 RESID 13 (C): ----- -0.339 ----- ----- ----- 0.558 RESID 14 (G): ----- ----- ----- -0.588 ----- -0.037 RESID 15 (T): ----- 0.758 ----- -1.695 1.150 1.139 RESID 16 (A): ----- 0.222 ----- -2.336 -0.211 0.538 RESID 17 (W): ----- 0.112 ----- -2.989 -1.834 0.283 RESID 18 (I): ----- 0.027 ----- -1.983 0.771 -0.871 RESID 19 (C): ----- 0.029 ----- -5.144 12.523 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 21 Average Difference: 0.009 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.284 ppm Count: 17 Average Difference: 1.818 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 5.660 ppm Count: 13 Average Difference: -0.514 +/- 5.866 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 18 Average Difference: -0.254 +/- 0.562 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.605 0.254 RESID 2 (V): CA 58.427 58.427 59.637 -1.210 RESID 2 (V): CB 32.195 32.195 33.465 -1.270 RESID 2 (V): H 9.194 9.194 8.122 1.072 RESID 3 (W): HA 4.870 4.870 5.035 -0.165 RESID 3 (W): CA 55.776 55.776 56.392 -0.617 RESID 3 (W): CB 29.573 29.573 32.750 -3.177 RESID 3 (W): H 8.721 8.721 8.431 0.290 RESID 4 (G): CA 44.651 44.651 44.952 -0.301 RESID 4 (G): H 8.193 8.193 7.852 0.341 RESID 5 (G): CA 42.116 42.116 44.895 -2.780 RESID 5 (G): H 8.646 8.646 7.148 1.498 RESID 6 (D): HA 4.908 4.908 4.695 0.213 RESID 6 (D): CA 51.550 51.550 54.787 -3.237 RESID 6 (D): CB 37.574 37.574 41.946 -4.372 RESID 6 (D): H 8.237 8.237 8.520 -0.283 RESID 7 (C): HA 4.901 4.901 4.898 0.003 RESID 7 (C): CA 53.210 53.210 56.393 -3.183 RESID 7 (C): CB 43.900 43.900 30.030 13.870 RESID 7 (C): H 7.835 7.835 7.657 0.178 RESID 8 (T): HA 4.629 4.629 4.915 -0.286 RESID 8 (T): CA 61.705 61.705 61.681 0.025 RESID 8 (T): CB 68.438 68.438 72.767 -4.329 RESID 8 (T): H 8.501 8.501 8.017 0.484 RESID 9 (D): HA 4.612 4.612 4.657 -0.045 RESID 9 (D): CA 52.970 52.970 54.052 -1.082 RESID 9 (D): CB 35.754 35.754 40.949 -5.195 RESID 9 (D): H 7.887 7.887 8.181 -0.294 RESID 10 (F): HA 4.409 4.409 4.608 -0.199 RESID 10 (F): CA 55.779 55.779 57.153 -1.374 RESID 10 (F): CB 40.198 40.198 40.169 0.030 RESID 10 (F): H 8.541 8.541 8.125 0.416 RESID 11 (L): HA 3.964 3.964 4.186 -0.222 RESID 11 (L): CA 55.490 55.490 55.096 0.394 RESID 11 (L): CB 40.425 40.425 41.313 -0.888 RESID 11 (L): H 8.530 8.530 7.525 1.005 RESID 12 (G): CA 43.744 43.744 45.062 -1.319 RESID 12 (G): H 9.002 9.002 8.783 0.219 RESID 13 (C): HA 4.597 4.597 4.686 -0.089 RESID 13 (C): H 8.628 8.628 8.283 0.345 RESID 14 (G): CA 44.874 44.874 45.921 -1.047 RESID 14 (G): H 7.619 7.619 7.945 -0.326 RESID 15 (T): HA 5.549 5.549 4.842 0.707 RESID 15 (T): CA 58.660 58.660 59.827 -1.167 RESID 15 (T): CB 71.883 71.883 70.687 1.196 RESID 15 (T): H 9.207 9.207 8.024 1.183 RESID 16 (A): HA 4.533 4.533 4.332 0.201 RESID 16 (A): CA 48.500 48.500 51.396 -2.896 RESID 16 (A): CB 20.986 20.986 21.511 -0.525 RESID 16 (A): H 8.234 8.234 8.000 0.234 RESID 17 (W): HA 4.890 4.890 4.707 0.183 RESID 17 (W): CA 55.197 55.197 57.841 -2.644 RESID 17 (W): CB 28.122 28.122 30.282 -2.160 RESID 17 (W): H 8.374 8.374 8.335 0.039 RESID 18 (I): HA 4.343 4.343 4.171 0.172 RESID 18 (I): CA 58.550 58.550 61.424 -2.874 RESID 18 (I): CB 38.017 38.017 37.434 0.583 RESID 18 (I): H 7.112 7.112 7.797 -0.685 RESID 19 (C): HA 4.845 4.845 4.822 0.023 RESID 19 (C): CA 52.590 52.590 57.264 -4.674 RESID 19 (C): CB 42.427 42.427 29.150 13.277 RESID 19 (C): H 8.517 8.517 8.524 -0.007 N HA C CA CB H RESID 3 (W): ----- -0.165 ----- -0.617 -3.177 0.290 RESID 4 (G): ----- ----- ----- -0.301 ----- 0.341 RESID 5 (G): ----- ----- ----- -2.780 ----- 1.498 RESID 6 (D): ----- 0.213 ----- -3.237 -4.372 -0.283 RESID 7 (C): ----- 0.003 ----- -3.183 13.870 0.178 RESID 8 (T): ----- -0.286 ----- 0.025 -4.329 0.484 RESID 9 (D): ----- -0.045 ----- -1.082 -5.195 -0.294 RESID 10 (F): ----- -0.199 ----- -1.374 0.030 0.416 RESID 11 (L): ----- -0.222 ----- 0.394 -0.888 1.005 RESID 12 (G): ----- ----- ----- -1.319 ----- 0.219 RESID 13 (C): ----- -0.089 ----- ----- ----- 0.345 RESID 14 (G): ----- ----- ----- -1.047 ----- -0.326 RESID 15 (T): ----- 0.707 ----- -1.167 1.196 1.183 RESID 16 (A): ----- 0.201 ----- -2.896 -0.525 0.234 RESID 17 (W): ----- 0.183 ----- -2.644 -2.160 0.039 RESID 18 (I): ----- 0.172 ----- -2.874 0.583 -0.685 RESID 19 (C): ----- 0.023 ----- -4.674 13.277 -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 21 Average Difference: 0.019 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.212 ppm Count: 17 Average Difference: 1.764 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 5.901 ppm Count: 13 Average Difference: -0.541 +/- 6.116 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 18 Average Difference: -0.317 +/- 0.574 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.532 0.327 RESID 2 (V): CA 58.427 58.427 59.694 -1.267 RESID 2 (V): CB 32.195 32.195 33.456 -1.261 RESID 2 (V): H 9.194 9.194 7.997 1.197 RESID 3 (W): HA 4.870 4.870 4.949 -0.079 RESID 3 (W): CA 55.776 55.776 56.478 -0.702 RESID 3 (W): CB 29.573 29.573 32.938 -3.365 RESID 3 (W): H 8.721 8.721 8.334 0.387 RESID 4 (G): CA 44.651 44.651 45.089 -0.438 RESID 4 (G): H 8.193 8.193 7.978 0.215 RESID 5 (G): CA 42.116 42.116 45.080 -2.964 RESID 5 (G): H 8.646 8.646 7.526 1.120 RESID 6 (D): HA 4.908 4.908 4.709 0.199 RESID 6 (D): CA 51.550 51.550 54.482 -2.932 RESID 6 (D): CB 37.574 37.574 41.875 -4.301 RESID 6 (D): H 8.237 8.237 8.690 -0.453 RESID 7 (C): HA 4.901 4.901 5.060 -0.159 RESID 7 (C): CA 53.210 53.210 56.524 -3.314 RESID 7 (C): CB 43.900 43.900 29.800 14.100 RESID 7 (C): H 7.835 7.835 7.746 0.089 RESID 8 (T): HA 4.629 4.629 4.485 0.144 RESID 8 (T): CA 61.705 61.705 61.503 0.202 RESID 8 (T): CB 68.438 68.438 71.517 -3.079 RESID 8 (T): H 8.501 8.501 8.000 0.501 RESID 9 (D): HA 4.612 4.612 4.569 0.043 RESID 9 (D): CA 52.970 52.970 54.216 -1.246 RESID 9 (D): CB 35.754 35.754 40.964 -5.210 RESID 9 (D): H 7.887 7.887 8.077 -0.190 RESID 10 (F): HA 4.409 4.409 4.600 -0.191 RESID 10 (F): CA 55.779 55.779 57.411 -1.632 RESID 10 (F): CB 40.198 40.198 40.473 -0.275 RESID 10 (F): H 8.541 8.541 8.155 0.386 RESID 11 (L): HA 3.964 3.964 4.512 -0.548 RESID 11 (L): CA 55.490 55.490 55.409 0.081 RESID 11 (L): CB 40.425 40.425 42.288 -1.863 RESID 11 (L): H 8.530 8.530 8.411 0.119 RESID 12 (G): CA 43.744 43.744 45.027 -1.283 RESID 12 (G): H 9.002 9.002 8.854 0.148 RESID 13 (C): HA 4.597 4.597 4.934 -0.337 RESID 13 (C): H 8.628 8.628 8.103 0.525 RESID 14 (G): CA 44.874 44.874 45.560 -0.686 RESID 14 (G): H 7.619 7.619 7.707 -0.088 RESID 15 (T): HA 5.549 5.549 4.800 0.749 RESID 15 (T): CA 58.660 58.660 60.397 -1.737 RESID 15 (T): CB 71.883 71.883 70.674 1.209 RESID 15 (T): H 9.207 9.207 8.102 1.105 RESID 16 (A): HA 4.533 4.533 4.422 0.111 RESID 16 (A): CA 48.500 48.500 50.951 -2.451 RESID 16 (A): CB 20.986 20.986 21.234 -0.248 RESID 16 (A): H 8.234 8.234 7.731 0.503 RESID 17 (W): HA 4.890 4.890 4.785 0.105 RESID 17 (W): CA 55.197 55.197 57.497 -2.300 RESID 17 (W): CB 28.122 28.122 30.441 -2.319 RESID 17 (W): H 8.374 8.374 8.251 0.123 RESID 18 (I): HA 4.343 4.343 4.235 0.108 RESID 18 (I): CA 58.550 58.550 61.431 -2.881 RESID 18 (I): CB 38.017 38.017 37.506 0.511 RESID 18 (I): H 7.112 7.112 8.001 -0.889 RESID 19 (C): HA 4.845 4.845 4.837 0.008 RESID 19 (C): CA 52.590 52.590 56.510 -3.920 RESID 19 (C): CB 42.427 42.427 28.952 13.475 RESID 19 (C): H 8.517 8.517 8.331 0.186 N HA C CA CB H RESID 3 (W): ----- -0.079 ----- -0.702 -3.365 0.387 RESID 4 (G): ----- ----- ----- -0.438 ----- 0.215 RESID 5 (G): ----- ----- ----- -2.964 ----- 1.120 RESID 6 (D): ----- 0.199 ----- -2.932 -4.301 -0.453 RESID 7 (C): ----- -0.159 ----- -3.314 14.100 0.089 RESID 8 (T): ----- 0.144 ----- 0.202 -3.079 0.501 RESID 9 (D): ----- 0.043 ----- -1.246 -5.210 -0.190 RESID 10 (F): ----- -0.191 ----- -1.632 -0.275 0.386 RESID 11 (L): ----- -0.548 ----- 0.081 -1.863 0.119 RESID 12 (G): ----- ----- ----- -1.283 ----- 0.148 RESID 13 (C): ----- -0.337 ----- ----- ----- 0.525 RESID 14 (G): ----- ----- ----- -0.686 ----- -0.088 RESID 15 (T): ----- 0.749 ----- -1.737 1.209 1.105 RESID 16 (A): ----- 0.111 ----- -2.451 -0.248 0.503 RESID 17 (W): ----- 0.105 ----- -2.300 -2.319 0.123 RESID 18 (I): ----- 0.108 ----- -2.881 0.511 -0.889 RESID 19 (C): ----- 0.008 ----- -3.920 13.475 0.186 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 21 Average Difference: 0.042 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.101 ppm Count: 17 Average Difference: 1.734 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 5.943 ppm Count: 13 Average Difference: -0.567 +/- 6.157 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 18 Average Difference: -0.277 +/- 0.531 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.610 0.249 RESID 2 (V): CA 58.427 58.427 59.745 -1.318 RESID 2 (V): CB 32.195 32.195 33.620 -1.425 RESID 2 (V): H 9.194 9.194 7.963 1.231 RESID 3 (W): HA 4.870 4.870 5.047 -0.177 RESID 3 (W): CA 55.776 55.776 56.569 -0.793 RESID 3 (W): CB 29.573 29.573 32.955 -3.382 RESID 3 (W): H 8.721 8.721 8.516 0.205 RESID 4 (G): CA 44.651 44.651 44.984 -0.333 RESID 4 (G): H 8.193 8.193 7.793 0.400 RESID 5 (G): CA 42.116 42.116 44.783 -2.667 RESID 5 (G): H 8.646 8.646 7.162 1.484 RESID 6 (D): HA 4.908 4.908 4.679 0.229 RESID 6 (D): CA 51.550 51.550 54.463 -2.913 RESID 6 (D): CB 37.574 37.574 41.725 -4.151 RESID 6 (D): H 8.237 8.237 8.479 -0.242 RESID 7 (C): HA 4.901 4.901 4.745 0.156 RESID 7 (C): CA 53.210 53.210 58.011 -4.801 RESID 7 (C): CB 43.900 43.900 29.931 13.969 RESID 7 (C): H 7.835 7.835 7.650 0.185 RESID 8 (T): HA 4.629 4.629 4.787 -0.158 RESID 8 (T): CA 61.705 61.705 61.168 0.537 RESID 8 (T): CB 68.438 68.438 72.307 -3.869 RESID 8 (T): H 8.501 8.501 8.090 0.411 RESID 9 (D): HA 4.612 4.612 4.593 0.019 RESID 9 (D): CA 52.970 52.970 54.030 -1.060 RESID 9 (D): CB 35.754 35.754 41.040 -5.286 RESID 9 (D): H 7.887 7.887 8.151 -0.264 RESID 10 (F): HA 4.409 4.409 4.627 -0.218 RESID 10 (F): CA 55.779 55.779 57.524 -1.745 RESID 10 (F): CB 40.198 40.198 40.307 -0.109 RESID 10 (F): H 8.541 8.541 8.193 0.348 RESID 11 (L): HA 3.964 3.964 4.287 -0.324 RESID 11 (L): CA 55.490 55.490 55.986 -0.496 RESID 11 (L): CB 40.425 40.425 41.604 -1.179 RESID 11 (L): H 8.530 8.530 8.648 -0.118 RESID 12 (G): CA 43.744 43.744 45.139 -1.395 RESID 12 (G): H 9.002 9.002 8.848 0.154 RESID 13 (C): HA 4.597 4.597 5.048 -0.451 RESID 13 (C): H 8.628 8.628 8.025 0.603 RESID 14 (G): CA 44.874 44.874 45.614 -0.740 RESID 14 (G): H 7.619 7.619 7.873 -0.254 RESID 15 (T): HA 5.549 5.549 4.729 0.820 RESID 15 (T): CA 58.660 58.660 60.163 -1.504 RESID 15 (T): CB 71.883 71.883 70.480 1.403 RESID 15 (T): H 9.207 9.207 8.162 1.045 RESID 16 (A): HA 4.533 4.533 4.374 0.159 RESID 16 (A): CA 48.500 48.500 51.156 -2.656 RESID 16 (A): CB 20.986 20.986 21.669 -0.683 RESID 16 (A): H 8.234 8.234 7.579 0.655 RESID 17 (W): HA 4.890 4.890 4.838 0.052 RESID 17 (W): CA 55.197 55.197 57.583 -2.386 RESID 17 (W): CB 28.122 28.122 30.165 -2.043 RESID 17 (W): H 8.374 8.374 8.329 0.045 RESID 18 (I): HA 4.343 4.343 4.152 0.191 RESID 18 (I): CA 58.550 58.550 61.476 -2.926 RESID 18 (I): CB 38.017 38.017 36.422 1.595 RESID 18 (I): H 7.112 7.112 7.901 -0.789 RESID 19 (C): HA 4.845 4.845 4.560 0.285 RESID 19 (C): CA 52.590 52.590 58.884 -6.294 RESID 19 (C): CB 42.427 42.427 29.569 12.858 RESID 19 (C): H 8.517 8.517 8.763 -0.246 N HA C CA CB H RESID 3 (W): ----- -0.177 ----- -0.793 -3.382 0.205 RESID 4 (G): ----- ----- ----- -0.333 ----- 0.400 RESID 5 (G): ----- ----- ----- -2.667 ----- 1.484 RESID 6 (D): ----- 0.229 ----- -2.913 -4.151 -0.242 RESID 7 (C): ----- 0.156 ----- -4.801 13.969 0.185 RESID 8 (T): ----- -0.158 ----- 0.537 -3.869 0.411 RESID 9 (D): ----- 0.019 ----- -1.060 -5.286 -0.264 RESID 10 (F): ----- -0.218 ----- -1.745 -0.109 0.348 RESID 11 (L): ----- -0.324 ----- -0.496 -1.179 -0.118 RESID 12 (G): ----- ----- ----- -1.395 ----- 0.154 RESID 13 (C): ----- -0.451 ----- ----- ----- 0.603 RESID 14 (G): ----- ----- ----- -0.740 ----- -0.254 RESID 15 (T): ----- 0.820 ----- -1.504 1.403 1.045 RESID 16 (A): ----- 0.159 ----- -2.656 -0.683 0.655 RESID 17 (W): ----- 0.052 ----- -2.386 -2.043 0.045 RESID 18 (I): ----- 0.191 ----- -2.926 1.595 -0.789 RESID 19 (C): ----- 0.285 ----- -6.294 12.858 -0.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 21 Average Difference: 0.013 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.561 ppm Count: 17 Average Difference: 1.970 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 5.848 ppm Count: 13 Average Difference: -0.592 +/- 6.056 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 18 Average Difference: -0.270 +/- 0.581 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.859 4.859 4.609 0.250 RESID 2 (V): CA 58.427 58.427 59.636 -1.209 RESID 2 (V): CB 32.195 32.195 33.470 -1.275 RESID 2 (V): H 9.194 9.194 8.149 1.045 RESID 3 (W): HA 4.870 4.870 5.013 -0.143 RESID 3 (W): CA 55.776 55.776 56.469 -0.693 RESID 3 (W): CB 29.573 29.573 32.673 -3.100 RESID 3 (W): H 8.721 8.721 8.448 0.273 RESID 4 (G): CA 44.651 44.651 45.088 -0.437 RESID 4 (G): H 8.193 8.193 7.879 0.314 RESID 5 (G): CA 42.116 42.116 44.633 -2.518 RESID 5 (G): H 8.646 8.646 7.539 1.107 RESID 6 (D): HA 4.908 4.908 4.743 0.165 RESID 6 (D): CA 51.550 51.550 55.461 -3.911 RESID 6 (D): CB 37.574 37.574 42.155 -4.581 RESID 6 (D): H 8.237 8.237 8.342 -0.105 RESID 7 (C): HA 4.901 4.901 4.697 0.204 RESID 7 (C): CA 53.210 53.210 57.717 -4.507 RESID 7 (C): CB 43.900 43.900 29.709 14.191 RESID 7 (C): H 7.835 7.835 7.819 0.016 RESID 8 (T): HA 4.629 4.629 4.785 -0.156 RESID 8 (T): CA 61.705 61.705 61.557 0.148 RESID 8 (T): CB 68.438 68.438 72.461 -4.023 RESID 8 (T): H 8.501 8.501 8.140 0.361 RESID 9 (D): HA 4.612 4.612 4.457 0.155 RESID 9 (D): CA 52.970 52.970 54.000 -1.030 RESID 9 (D): CB 35.754 35.754 40.789 -5.035 RESID 9 (D): H 7.887 7.887 8.102 -0.215 RESID 10 (F): HA 4.409 4.409 4.643 -0.234 RESID 10 (F): CA 55.779 55.779 57.250 -1.471 RESID 10 (F): CB 40.198 40.198 40.102 0.096 RESID 10 (F): H 8.541 8.541 7.908 0.633 RESID 11 (L): HA 3.964 3.964 4.487 -0.523 RESID 11 (L): CA 55.490 55.490 55.474 0.016 RESID 11 (L): CB 40.425 40.425 42.276 -1.851 RESID 11 (L): H 8.530 8.530 8.401 0.129 RESID 12 (G): CA 43.744 43.744 44.868 -1.124 RESID 12 (G): H 9.002 9.002 8.937 0.065 RESID 13 (C): HA 4.597 4.597 4.478 0.119 RESID 13 (C): H 8.628 8.628 8.103 0.525 RESID 14 (G): CA 44.874 44.874 45.621 -0.747 RESID 14 (G): H 7.619 7.619 7.737 -0.118 RESID 15 (T): HA 5.549 5.549 4.738 0.811 RESID 15 (T): CA 58.660 58.660 60.081 -1.421 RESID 15 (T): CB 71.883 71.883 70.518 1.365 RESID 15 (T): H 9.207 9.207 8.063 1.144 RESID 16 (A): HA 4.533 4.533 4.378 0.155 RESID 16 (A): CA 48.500 48.500 51.108 -2.607 RESID 16 (A): CB 20.986 20.986 21.666 -0.680 RESID 16 (A): H 8.234 8.234 7.580 0.654 RESID 17 (W): HA 4.890 4.890 4.729 0.161 RESID 17 (W): CA 55.197 55.197 57.359 -2.163 RESID 17 (W): CB 28.122 28.122 30.183 -2.061 RESID 17 (W): H 8.374 8.374 8.271 0.103 RESID 18 (I): HA 4.343 4.343 4.180 0.163 RESID 18 (I): CA 58.550 58.550 61.771 -3.221 RESID 18 (I): CB 38.017 38.017 38.541 -0.525 RESID 18 (I): H 7.112 7.112 7.858 -0.746 RESID 19 (C): HA 4.845 4.845 4.698 0.147 RESID 19 (C): CA 52.590 52.590 57.441 -4.851 RESID 19 (C): CB 42.427 42.427 29.701 12.726 RESID 19 (C): H 8.517 8.517 8.412 0.105 N HA C CA CB H RESID 3 (W): ----- -0.143 ----- -0.693 -3.100 0.273 RESID 4 (G): ----- ----- ----- -0.437 ----- 0.314 RESID 5 (G): ----- ----- ----- -2.518 ----- 1.107 RESID 6 (D): ----- 0.165 ----- -3.911 -4.581 -0.105 RESID 7 (C): ----- 0.204 ----- -4.507 14.191 0.016 RESID 8 (T): ----- -0.156 ----- 0.148 -4.023 0.361 RESID 9 (D): ----- 0.155 ----- -1.030 -5.035 -0.215 RESID 10 (F): ----- -0.234 ----- -1.471 0.096 0.633 RESID 11 (L): ----- -0.523 ----- 0.016 -1.851 0.129 RESID 12 (G): ----- ----- ----- -1.124 ----- 0.065 RESID 13 (C): ----- 0.119 ----- ----- ----- 0.525 RESID 14 (G): ----- ----- ----- -0.747 ----- -0.118 RESID 15 (T): ----- 0.811 ----- -1.421 1.365 1.144 RESID 16 (A): ----- 0.155 ----- -2.607 -0.680 0.654 RESID 17 (W): ----- 0.161 ----- -2.163 -2.061 0.103 RESID 18 (I): ----- 0.163 ----- -3.221 -0.525 -0.746 RESID 19 (C): ----- 0.147 ----- -4.851 12.726 0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 21 Average Difference: -0.004 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.383 ppm Count: 17 Average Difference: 1.867 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 5.866 ppm Count: 13 Average Difference: -0.404 +/- 6.091 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 18 Average Difference: -0.294 +/- 0.494 ppm