For BMRB entry 18723: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.199 -2.170 RESID 2 (F): HA 4.898 4.898 4.791 0.107 RESID 2 (F): CA 56.864 56.864 57.353 -0.489 RESID 2 (F): CB 40.850 40.850 41.035 -0.185 RESID 2 (F): H 7.953 7.953 7.955 -0.002 RESID 3 (C): N 125.277 125.277 126.449 -1.172 RESID 3 (C): HA 5.374 5.374 5.040 0.334 RESID 3 (C): CA 55.415 55.415 57.405 -1.990 RESID 3 (C): CB 47.259 47.259 28.219 19.040 RESID 3 (C): H 8.741 8.741 8.274 0.467 RESID 4 (R): N 122.866 122.866 122.427 0.439 RESID 4 (R): HA 4.606 4.606 4.751 -0.145 RESID 4 (R): CA 55.042 55.042 54.229 0.813 RESID 4 (R): CB 32.493 32.493 32.448 0.045 RESID 4 (R): H 8.626 8.626 8.953 -0.327 RESID 5 (C): HA 5.489 5.489 5.151 0.338 RESID 5 (C): CA 55.359 55.359 58.337 -2.978 RESID 5 (C): CB 48.035 48.035 28.122 19.913 RESID 5 (C): H 9.070 9.070 8.574 0.496 RESID 6 (L): N 123.254 123.254 126.057 -2.803 RESID 6 (L): HA 4.718 4.718 4.897 -0.179 RESID 6 (L): CA 54.396 54.396 53.869 0.527 RESID 6 (L): CB 44.460 44.460 46.122 -1.662 RESID 6 (L): H 8.696 8.696 9.227 -0.531 RESID 7 (C): HA 5.571 5.571 5.223 0.348 RESID 7 (C): CA 55.437 55.437 57.764 -2.326 RESID 7 (C): CB 48.035 48.035 29.190 18.845 RESID 7 (C): H 9.111 9.111 8.811 0.300 RESID 8 (R): N 123.295 123.295 123.959 -0.664 RESID 8 (R): HA 4.522 4.522 4.527 -0.005 RESID 8 (R): CA 55.655 55.655 55.390 0.265 RESID 8 (R): CB 32.469 32.469 31.979 0.490 RESID 8 (R): H 8.686 8.686 9.145 -0.459 RESID 9 (R): N 125.074 125.074 127.098 -2.024 RESID 9 (R): HA 3.925 3.925 4.060 -0.135 RESID 9 (R): CA 57.049 57.049 56.998 0.051 RESID 9 (R): CB 28.131 28.131 28.847 -0.716 RESID 9 (R): H 9.570 9.570 9.414 0.156 RESID 10 (G): N 104.449 104.449 103.746 0.703 RESID 10 (G): CA 45.318 45.318 44.822 0.497 RESID 10 (G): H 8.682 8.682 8.380 0.302 RESID 11 (V): N 121.730 121.730 123.357 -1.627 RESID 11 (V): HA 4.301 4.301 4.217 0.084 RESID 11 (V): CA 61.766 61.766 62.340 -0.574 RESID 11 (V): CB 33.509 33.509 31.976 1.534 RESID 11 (V): H 7.807 7.807 7.555 0.252 RESID 12 (C): HA 5.467 5.467 5.035 0.432 RESID 12 (C): CA 55.302 55.302 58.258 -2.956 RESID 12 (C): CB 48.215 48.215 27.362 20.853 RESID 12 (C): H 9.082 9.082 9.017 0.065 RESID 13 (R): N 123.309 123.309 124.868 -1.559 RESID 13 (R): HA 4.691 4.691 4.782 -0.091 RESID 13 (R): CA 55.059 55.059 55.056 0.003 RESID 13 (R): CB 27.946 27.946 33.586 -5.640 RESID 13 (R): H 8.676 8.676 9.241 -0.565 RESID 14 (C): HA 5.528 5.528 5.029 0.499 RESID 14 (C): CA 55.606 55.606 58.792 -3.186 RESID 14 (C): CB 48.219 48.219 27.558 20.661 RESID 14 (C): H 9.111 9.111 8.896 0.214 RESID 15 (I): N 123.850 123.850 125.314 -1.464 RESID 15 (I): HA 4.409 4.409 4.546 -0.137 RESID 15 (I): CA 60.358 60.358 59.515 0.843 RESID 15 (I): CB 40.460 40.460 42.224 -1.764 RESID 15 (I): H 8.782 8.782 9.294 -0.512 RESID 16 (C): HA 5.598 5.598 5.432 0.166 RESID 16 (C): CA 55.471 55.471 57.829 -2.358 RESID 16 (C): CB 47.821 47.821 28.276 19.546 RESID 16 (C): H 9.138 9.138 8.938 0.200 RESID 17 (T): N 118.568 118.568 120.294 -1.726 RESID 17 (T): HA 4.486 4.486 4.708 -0.222 RESID 17 (T): CA 61.120 61.120 61.900 -0.780 RESID 17 (T): CB 70.385 70.385 71.132 -0.747 RESID 17 (T): H 8.804 8.804 9.233 -0.429 N HA C CA CB H RESID 3 (C): -1.172 0.334 ----- -1.990 19.040 0.467 RESID 4 (R): 0.439 -0.145 ----- 0.813 0.045 -0.327 RESID 5 (C): ----- 0.338 ----- -2.978 19.913 0.496 RESID 6 (L): -2.803 -0.179 ----- 0.527 -1.662 -0.531 RESID 7 (C): ----- 0.348 ----- -2.326 18.845 0.300 RESID 8 (R): -0.664 -0.005 ----- 0.265 0.490 -0.459 RESID 9 (R): -2.024 -0.135 ----- 0.051 -0.716 0.156 RESID 10 (G): 0.703 ----- ----- 0.497 ----- 0.302 RESID 11 (V): -1.627 0.084 ----- -0.574 1.534 0.252 RESID 12 (C): ----- 0.432 ----- -2.956 20.853 0.065 RESID 13 (R): -1.559 -0.091 ----- 0.003 -5.640 -0.565 RESID 14 (C): ----- 0.499 ----- -3.186 20.661 0.214 RESID 15 (I): -1.464 -0.137 ----- 0.843 -1.764 -0.512 RESID 16 (C): ----- 0.166 ----- -2.358 19.546 0.200 RESID 17 (T): -1.726 -0.222 ----- -0.780 -0.747 -0.429 DATA CS_STAT_INFO N RMS: 1.634 ppm Count: 11 Average Difference: 1.279 +/- 1.067 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 17 Average Difference: -0.117 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.692 ppm Count: 16 Average Difference: 0.915 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 12.647 ppm Count: 15 Average Difference: -7.348 +/- 10.655 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 16 Average Difference: 0.023 +/- 0.381 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 124.281 -3.252 RESID 2 (F): HA 4.898 4.898 4.720 0.178 RESID 2 (F): CA 56.864 56.864 56.956 -0.092 RESID 2 (F): CB 40.850 40.850 39.731 1.119 RESID 2 (F): H 7.953 7.953 7.781 0.172 RESID 3 (C): N 125.277 125.277 128.492 -3.215 RESID 3 (C): HA 5.374 5.374 4.756 0.618 RESID 3 (C): CA 55.415 55.415 58.095 -2.680 RESID 3 (C): CB 47.259 47.259 27.067 20.192 RESID 3 (C): H 8.741 8.741 8.640 0.101 RESID 4 (R): N 122.866 122.866 125.648 -2.782 RESID 4 (R): HA 4.606 4.606 4.416 0.190 RESID 4 (R): CA 55.042 55.042 53.917 1.125 RESID 4 (R): CB 32.493 32.493 31.667 0.826 RESID 4 (R): H 8.626 8.626 8.937 -0.311 RESID 5 (C): HA 5.489 5.489 4.930 0.559 RESID 5 (C): CA 55.359 55.359 58.111 -2.752 RESID 5 (C): CB 48.035 48.035 27.095 20.940 RESID 5 (C): H 9.070 9.070 8.784 0.286 RESID 6 (L): N 123.254 123.254 123.513 -0.259 RESID 6 (L): HA 4.718 4.718 4.945 -0.227 RESID 6 (L): CA 54.396 54.396 53.455 0.941 RESID 6 (L): CB 44.460 44.460 44.504 -0.044 RESID 6 (L): H 8.696 8.696 8.840 -0.144 RESID 7 (C): HA 5.571 5.571 5.129 0.442 RESID 7 (C): CA 55.437 55.437 58.319 -2.881 RESID 7 (C): CB 48.035 48.035 27.314 20.721 RESID 7 (C): H 9.111 9.111 8.650 0.461 RESID 8 (R): N 123.295 123.295 124.935 -1.640 RESID 8 (R): HA 4.522 4.522 4.533 -0.011 RESID 8 (R): CA 55.655 55.655 55.280 0.375 RESID 8 (R): CB 32.469 32.469 32.317 0.152 RESID 8 (R): H 8.686 8.686 9.227 -0.541 RESID 9 (R): N 125.074 125.074 126.847 -1.773 RESID 9 (R): HA 3.925 3.925 4.016 -0.091 RESID 9 (R): CA 57.049 57.049 56.806 0.243 RESID 9 (R): CB 28.131 28.131 28.965 -0.834 RESID 9 (R): H 9.570 9.570 9.297 0.273 RESID 10 (G): N 104.449 104.449 103.009 1.440 RESID 10 (G): CA 45.318 45.318 44.949 0.369 RESID 10 (G): H 8.682 8.682 8.135 0.547 RESID 11 (V): N 121.730 121.730 122.932 -1.202 RESID 11 (V): HA 4.301 4.301 4.284 0.017 RESID 11 (V): CA 61.766 61.766 61.887 -0.121 RESID 11 (V): CB 33.509 33.509 32.828 0.681 RESID 11 (V): H 7.807 7.807 7.594 0.213 RESID 12 (C): HA 5.467 5.467 5.046 0.421 RESID 12 (C): CA 55.302 55.302 58.411 -3.109 RESID 12 (C): CB 48.215 48.215 27.250 20.965 RESID 12 (C): H 9.082 9.082 8.894 0.188 RESID 13 (R): N 123.309 123.309 125.102 -1.793 RESID 13 (R): HA 4.691 4.691 4.745 -0.054 RESID 13 (R): CA 55.059 55.059 54.082 0.977 RESID 13 (R): CB 27.946 27.946 32.772 -4.826 RESID 13 (R): H 8.676 8.676 9.359 -0.683 RESID 14 (C): HA 5.528 5.528 5.186 0.342 RESID 14 (C): CA 55.606 55.606 58.436 -2.830 RESID 14 (C): CB 48.219 48.219 28.191 20.028 RESID 14 (C): H 9.111 9.111 8.851 0.260 RESID 15 (I): N 123.850 123.850 125.418 -1.568 RESID 15 (I): HA 4.409 4.409 4.536 -0.127 RESID 15 (I): CA 60.358 60.358 59.718 0.640 RESID 15 (I): CB 40.460 40.460 41.981 -1.521 RESID 15 (I): H 8.782 8.782 9.166 -0.384 RESID 16 (C): HA 5.598 5.598 5.590 0.008 RESID 16 (C): CA 55.471 55.471 57.202 -1.731 RESID 16 (C): CB 47.821 47.821 27.814 20.007 RESID 16 (C): H 9.138 9.138 8.868 0.270 RESID 17 (T): N 118.568 118.568 120.921 -2.353 RESID 17 (T): HA 4.486 4.486 4.612 -0.126 RESID 17 (T): CA 61.120 61.120 61.588 -0.468 RESID 17 (T): CB 70.385 70.385 71.357 -0.972 RESID 17 (T): H 8.804 8.804 9.125 -0.321 N HA C CA CB H RESID 3 (C): -3.215 0.618 ----- -2.680 20.192 0.101 RESID 4 (R): -2.782 0.190 ----- 1.125 0.826 -0.311 RESID 5 (C): ----- 0.559 ----- -2.752 20.940 0.286 RESID 6 (L): -0.259 -0.227 ----- 0.941 -0.044 -0.144 RESID 7 (C): ----- 0.442 ----- -2.881 20.721 0.461 RESID 8 (R): -1.640 -0.011 ----- 0.375 0.152 -0.541 RESID 9 (R): -1.773 -0.091 ----- 0.243 -0.834 0.273 RESID 10 (G): 1.440 ----- ----- 0.369 ----- 0.547 RESID 11 (V): -1.202 0.017 ----- -0.121 0.681 0.213 RESID 12 (C): ----- 0.421 ----- -3.109 20.965 0.188 RESID 13 (R): -1.793 -0.054 ----- 0.977 -4.826 -0.683 RESID 14 (C): ----- 0.342 ----- -2.830 20.028 0.260 RESID 15 (I): -1.568 -0.127 ----- 0.640 -1.521 -0.384 RESID 16 (C): ----- 0.008 ----- -1.731 20.007 0.270 RESID 17 (T): -2.353 -0.126 ----- -0.468 -0.972 -0.321 DATA CS_STAT_INFO N RMS: 2.117 ppm Count: 11 Average Difference: 1.672 +/- 1.361 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 17 Average Difference: -0.163 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 16 Average Difference: 0.750 +/- 1.609 ppm DATA CS_STAT_INFO CB RMS: 13.028 ppm Count: 15 Average Difference: -7.829 +/- 10.779 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 16 Average Difference: -0.024 +/- 0.369 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.279 -2.250 RESID 2 (F): HA 4.898 4.898 4.885 0.013 RESID 2 (F): CA 56.864 56.864 56.321 0.543 RESID 2 (F): CB 40.850 40.850 40.695 0.155 RESID 2 (F): H 7.953 7.953 7.827 0.126 RESID 3 (C): N 125.277 125.277 127.562 -2.285 RESID 3 (C): HA 5.374 5.374 5.156 0.218 RESID 3 (C): CA 55.415 55.415 57.388 -1.973 RESID 3 (C): CB 47.259 47.259 27.969 19.290 RESID 3 (C): H 8.741 8.741 8.717 0.024 RESID 4 (R): N 122.866 122.866 123.351 -0.485 RESID 4 (R): HA 4.606 4.606 4.545 0.061 RESID 4 (R): CA 55.042 55.042 54.180 0.862 RESID 4 (R): CB 32.493 32.493 31.224 1.269 RESID 4 (R): H 8.626 8.626 8.951 -0.325 RESID 5 (C): HA 5.489 5.489 5.290 0.199 RESID 5 (C): CA 55.359 55.359 57.717 -2.358 RESID 5 (C): CB 48.035 48.035 28.065 19.970 RESID 5 (C): H 9.070 9.070 8.824 0.246 RESID 6 (L): N 123.254 123.254 122.470 0.784 RESID 6 (L): HA 4.718 4.718 5.032 -0.314 RESID 6 (L): CA 54.396 54.396 53.747 0.649 RESID 6 (L): CB 44.460 44.460 44.741 -0.281 RESID 6 (L): H 8.696 8.696 9.140 -0.444 RESID 7 (C): HA 5.571 5.571 5.255 0.316 RESID 7 (C): CA 55.437 55.437 58.038 -2.601 RESID 7 (C): CB 48.035 48.035 28.424 19.611 RESID 7 (C): H 9.111 9.111 8.668 0.443 RESID 8 (R): N 123.295 123.295 124.102 -0.807 RESID 8 (R): HA 4.522 4.522 4.536 -0.014 RESID 8 (R): CA 55.655 55.655 55.794 -0.139 RESID 8 (R): CB 32.469 32.469 32.716 -0.247 RESID 8 (R): H 8.686 8.686 9.135 -0.449 RESID 9 (R): N 125.074 125.074 127.312 -2.238 RESID 9 (R): HA 3.925 3.925 4.042 -0.117 RESID 9 (R): CA 57.049 57.049 57.058 -0.009 RESID 9 (R): CB 28.131 28.131 28.824 -0.693 RESID 9 (R): H 9.570 9.570 9.368 0.202 RESID 10 (G): N 104.449 104.449 104.837 -0.388 RESID 10 (G): CA 45.318 45.318 44.776 0.542 RESID 10 (G): H 8.682 8.682 8.313 0.369 RESID 11 (V): N 121.730 121.730 121.996 -0.266 RESID 11 (V): HA 4.301 4.301 4.411 -0.110 RESID 11 (V): CA 61.766 61.766 60.745 1.022 RESID 11 (V): CB 33.509 33.509 33.169 0.340 RESID 11 (V): H 7.807 7.807 7.696 0.111 RESID 12 (C): HA 5.467 5.467 4.995 0.472 RESID 12 (C): CA 55.302 55.302 58.496 -3.194 RESID 12 (C): CB 48.215 48.215 27.453 20.762 RESID 12 (C): H 9.082 9.082 8.928 0.154 RESID 13 (R): N 123.309 123.309 125.149 -1.840 RESID 13 (R): HA 4.691 4.691 4.786 -0.095 RESID 13 (R): CA 55.059 55.059 54.410 0.649 RESID 13 (R): CB 27.946 27.946 33.789 -5.843 RESID 13 (R): H 8.676 8.676 9.204 -0.528 RESID 14 (C): HA 5.528 5.528 5.256 0.272 RESID 14 (C): CA 55.606 55.606 58.180 -2.574 RESID 14 (C): CB 48.219 48.219 29.714 18.505 RESID 14 (C): H 9.111 9.111 8.728 0.383 RESID 15 (I): N 123.850 123.850 124.909 -1.059 RESID 15 (I): HA 4.409 4.409 4.412 -0.003 RESID 15 (I): CA 60.358 60.358 60.273 0.085 RESID 15 (I): CB 40.460 40.460 41.140 -0.680 RESID 15 (I): H 8.782 8.782 9.142 -0.360 RESID 16 (C): HA 5.598 5.598 5.384 0.214 RESID 16 (C): CA 55.471 55.471 57.807 -2.336 RESID 16 (C): CB 47.821 47.821 27.976 19.845 RESID 16 (C): H 9.138 9.138 9.029 0.109 RESID 17 (T): N 118.568 118.568 120.425 -1.857 RESID 17 (T): HA 4.486 4.486 4.635 -0.149 RESID 17 (T): CA 61.120 61.120 61.640 -0.520 RESID 17 (T): CB 70.385 70.385 71.130 -0.745 RESID 17 (T): H 8.804 8.804 9.144 -0.340 N HA C CA CB H RESID 3 (C): -2.285 0.218 ----- -1.973 19.290 0.024 RESID 4 (R): -0.485 0.061 ----- 0.862 1.269 -0.325 RESID 5 (C): ----- 0.199 ----- -2.358 19.970 0.246 RESID 6 (L): 0.784 -0.314 ----- 0.649 -0.281 -0.444 RESID 7 (C): ----- 0.316 ----- -2.601 19.611 0.443 RESID 8 (R): -0.807 -0.014 ----- -0.139 -0.247 -0.449 RESID 9 (R): -2.238 -0.117 ----- -0.009 -0.693 0.202 RESID 10 (G): -0.388 ----- ----- 0.542 ----- 0.369 RESID 11 (V): -0.266 -0.110 ----- 1.022 0.340 0.111 RESID 12 (C): ----- 0.472 ----- -3.194 20.762 0.154 RESID 13 (R): -1.840 -0.095 ----- 0.649 -5.843 -0.528 RESID 14 (C): ----- 0.272 ----- -2.574 18.505 0.383 RESID 15 (I): -1.059 -0.003 ----- 0.085 -0.680 -0.360 RESID 16 (C): ----- 0.214 ----- -2.336 19.845 0.109 RESID 17 (T): -1.857 -0.149 ----- -0.520 -0.745 -0.340 DATA CS_STAT_INFO N RMS: 1.507 ppm Count: 11 Average Difference: 1.154 +/- 1.016 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 17 Average Difference: -0.090 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 16 Average Difference: 0.709 +/- 1.505 ppm DATA CS_STAT_INFO CB RMS: 12.544 ppm Count: 15 Average Difference: -7.417 +/- 10.472 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 16 Average Difference: 0.017 +/- 0.334 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.188 -2.159 RESID 2 (F): HA 4.898 4.898 4.863 0.035 RESID 2 (F): CA 56.864 56.864 56.552 0.312 RESID 2 (F): CB 40.850 40.850 40.859 -0.009 RESID 2 (F): H 7.953 7.953 7.819 0.134 RESID 3 (C): N 125.277 125.277 127.236 -1.959 RESID 3 (C): HA 5.374 5.374 5.026 0.348 RESID 3 (C): CA 55.415 55.415 57.706 -2.291 RESID 3 (C): CB 47.259 47.259 27.519 19.740 RESID 3 (C): H 8.741 8.741 8.599 0.142 RESID 4 (R): N 122.866 122.866 122.904 -0.038 RESID 4 (R): HA 4.606 4.606 4.678 -0.072 RESID 4 (R): CA 55.042 55.042 54.295 0.747 RESID 4 (R): CB 32.493 32.493 32.412 0.081 RESID 4 (R): H 8.626 8.626 9.075 -0.449 RESID 5 (C): HA 5.489 5.489 5.010 0.479 RESID 5 (C): CA 55.359 55.359 58.761 -3.402 RESID 5 (C): CB 48.035 48.035 27.857 20.178 RESID 5 (C): H 9.070 9.070 8.800 0.270 RESID 6 (L): N 123.254 123.254 127.029 -3.775 RESID 6 (L): HA 4.718 4.718 4.811 -0.093 RESID 6 (L): CA 54.396 54.396 53.925 0.471 RESID 6 (L): CB 44.460 44.460 44.978 -0.518 RESID 6 (L): H 8.696 8.696 9.193 -0.497 RESID 7 (C): HA 5.571 5.571 5.249 0.322 RESID 7 (C): CA 55.437 55.437 57.842 -2.405 RESID 7 (C): CB 48.035 48.035 27.709 20.326 RESID 7 (C): H 9.111 9.111 8.932 0.179 RESID 8 (R): N 123.295 123.295 124.508 -1.213 RESID 8 (R): HA 4.522 4.522 4.529 -0.007 RESID 8 (R): CA 55.655 55.655 55.618 0.037 RESID 8 (R): CB 32.469 32.469 32.592 -0.123 RESID 8 (R): H 8.686 8.686 9.163 -0.477 RESID 9 (R): N 125.074 125.074 126.604 -1.530 RESID 9 (R): HA 3.925 3.925 4.032 -0.107 RESID 9 (R): CA 57.049 57.049 56.773 0.276 RESID 9 (R): CB 28.131 28.131 29.040 -0.909 RESID 9 (R): H 9.570 9.570 9.263 0.307 RESID 10 (G): N 104.449 104.449 103.774 0.675 RESID 10 (G): CA 45.318 45.318 44.871 0.447 RESID 10 (G): H 8.682 8.682 8.168 0.514 RESID 11 (V): N 121.730 121.730 123.053 -1.323 RESID 11 (V): HA 4.301 4.301 4.241 0.060 RESID 11 (V): CA 61.766 61.766 61.669 0.097 RESID 11 (V): CB 33.509 33.509 32.098 1.411 RESID 11 (V): H 7.807 7.807 7.689 0.118 RESID 12 (C): HA 5.467 5.467 4.922 0.545 RESID 12 (C): CA 55.302 55.302 58.406 -3.104 RESID 12 (C): CB 48.215 48.215 27.843 20.372 RESID 12 (C): H 9.082 9.082 8.952 0.130 RESID 13 (R): N 123.309 123.309 125.361 -2.052 RESID 13 (R): HA 4.691 4.691 4.752 -0.061 RESID 13 (R): CA 55.059 55.059 54.404 0.655 RESID 13 (R): CB 27.946 27.946 32.673 -4.727 RESID 13 (R): H 8.676 8.676 8.895 -0.219 RESID 14 (C): HA 5.528 5.528 5.155 0.373 RESID 14 (C): CA 55.606 55.606 58.414 -2.808 RESID 14 (C): CB 48.219 48.219 28.110 20.109 RESID 14 (C): H 9.111 9.111 8.875 0.236 RESID 15 (I): N 123.850 123.850 124.760 -0.910 RESID 15 (I): HA 4.409 4.409 4.463 -0.054 RESID 15 (I): CA 60.358 60.358 60.130 0.228 RESID 15 (I): CB 40.460 40.460 42.230 -1.770 RESID 15 (I): H 8.782 8.782 9.315 -0.533 RESID 16 (C): HA 5.598 5.598 5.101 0.497 RESID 16 (C): CA 55.471 55.471 58.085 -2.614 RESID 16 (C): CB 47.821 47.821 27.793 20.028 RESID 16 (C): H 9.138 9.138 8.966 0.172 RESID 17 (T): N 118.568 118.568 120.377 -1.809 RESID 17 (T): HA 4.486 4.486 4.625 -0.139 RESID 17 (T): CA 61.120 61.120 61.644 -0.524 RESID 17 (T): CB 70.385 70.385 70.796 -0.411 RESID 17 (T): H 8.804 8.804 9.139 -0.335 N HA C CA CB H RESID 3 (C): -1.959 0.348 ----- -2.291 19.740 0.142 RESID 4 (R): -0.038 -0.072 ----- 0.747 0.081 -0.449 RESID 5 (C): ----- 0.479 ----- -3.402 20.178 0.270 RESID 6 (L): -3.775 -0.093 ----- 0.471 -0.518 -0.497 RESID 7 (C): ----- 0.322 ----- -2.405 20.326 0.179 RESID 8 (R): -1.213 -0.007 ----- 0.037 -0.123 -0.477 RESID 9 (R): -1.530 -0.107 ----- 0.276 -0.909 0.307 RESID 10 (G): 0.675 ----- ----- 0.447 ----- 0.514 RESID 11 (V): -1.323 0.060 ----- 0.097 1.411 0.118 RESID 12 (C): ----- 0.545 ----- -3.104 20.372 0.130 RESID 13 (R): -2.052 -0.061 ----- 0.655 -4.727 -0.219 RESID 14 (C): ----- 0.373 ----- -2.808 20.109 0.236 RESID 15 (I): -0.910 -0.054 ----- 0.228 -1.770 -0.533 RESID 16 (C): ----- 0.497 ----- -2.614 20.028 0.172 RESID 17 (T): -1.809 -0.139 ----- -0.524 -0.411 -0.335 DATA CS_STAT_INFO N RMS: 1.836 ppm Count: 11 Average Difference: 1.463 +/- 1.163 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 17 Average Difference: -0.162 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.748 ppm Count: 16 Average Difference: 0.867 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 12.804 ppm Count: 15 Average Difference: -7.585 +/- 10.678 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 16 Average Difference: 0.019 +/- 0.340 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 124.688 -3.659 RESID 2 (F): HA 4.898 4.898 4.737 0.161 RESID 2 (F): CA 56.864 56.864 56.885 -0.021 RESID 2 (F): CB 40.850 40.850 39.502 1.348 RESID 2 (F): H 7.953 7.953 8.094 -0.141 RESID 3 (C): N 125.277 125.277 127.741 -2.464 RESID 3 (C): HA 5.374 5.374 4.986 0.388 RESID 3 (C): CA 55.415 55.415 57.674 -2.259 RESID 3 (C): CB 47.259 47.259 27.497 19.762 RESID 3 (C): H 8.741 8.741 8.576 0.165 RESID 4 (R): N 122.866 122.866 122.733 0.133 RESID 4 (R): HA 4.606 4.606 4.598 0.008 RESID 4 (R): CA 55.042 55.042 54.365 0.677 RESID 4 (R): CB 32.493 32.493 32.967 -0.474 RESID 4 (R): H 8.626 8.626 9.066 -0.440 RESID 5 (C): HA 5.489 5.489 4.977 0.512 RESID 5 (C): CA 55.359 55.359 58.458 -3.099 RESID 5 (C): CB 48.035 48.035 27.613 20.422 RESID 5 (C): H 9.070 9.070 8.720 0.350 RESID 6 (L): N 123.254 123.254 126.890 -3.636 RESID 6 (L): HA 4.718 4.718 4.759 -0.041 RESID 6 (L): CA 54.396 54.396 53.853 0.543 RESID 6 (L): CB 44.460 44.460 45.576 -1.116 RESID 6 (L): H 8.696 8.696 9.071 -0.375 RESID 7 (C): HA 5.571 5.571 5.190 0.381 RESID 7 (C): CA 55.437 55.437 57.919 -2.482 RESID 7 (C): CB 48.035 48.035 28.382 19.653 RESID 7 (C): H 9.111 9.111 8.902 0.209 RESID 8 (R): N 123.295 123.295 124.600 -1.305 RESID 8 (R): HA 4.522 4.522 4.537 -0.015 RESID 8 (R): CA 55.655 55.655 55.761 -0.106 RESID 8 (R): CB 32.469 32.469 31.752 0.717 RESID 8 (R): H 8.686 8.686 9.218 -0.532 RESID 9 (R): N 125.074 125.074 125.955 -0.881 RESID 9 (R): HA 3.925 3.925 4.007 -0.082 RESID 9 (R): CA 57.049 57.049 56.758 0.291 RESID 9 (R): CB 28.131 28.131 28.045 0.086 RESID 9 (R): H 9.570 9.570 9.329 0.241 RESID 10 (G): N 104.449 104.449 104.101 0.348 RESID 10 (G): CA 45.318 45.318 44.784 0.534 RESID 10 (G): H 8.682 8.682 8.453 0.229 RESID 11 (V): N 121.730 121.730 123.132 -1.402 RESID 11 (V): HA 4.301 4.301 4.142 0.159 RESID 11 (V): CA 61.766 61.766 61.948 -0.182 RESID 11 (V): CB 33.509 33.509 32.303 1.206 RESID 11 (V): H 7.807 7.807 7.661 0.146 RESID 12 (C): HA 5.467 5.467 4.918 0.549 RESID 12 (C): CA 55.302 55.302 58.355 -3.053 RESID 12 (C): CB 48.215 48.215 26.949 21.266 RESID 12 (C): H 9.082 9.082 9.038 0.044 RESID 13 (R): N 123.309 123.309 125.676 -2.367 RESID 13 (R): HA 4.691 4.691 4.728 -0.037 RESID 13 (R): CA 55.059 55.059 55.151 -0.092 RESID 13 (R): CB 27.946 27.946 32.451 -4.505 RESID 13 (R): H 8.676 8.676 9.190 -0.514 RESID 14 (C): HA 5.528 5.528 5.445 0.083 RESID 14 (C): CA 55.606 55.606 58.155 -2.549 RESID 14 (C): CB 48.219 48.219 27.565 20.654 RESID 14 (C): H 9.111 9.111 8.858 0.253 RESID 15 (I): N 123.850 123.850 124.795 -0.945 RESID 15 (I): HA 4.409 4.409 4.531 -0.122 RESID 15 (I): CA 60.358 60.358 59.745 0.613 RESID 15 (I): CB 40.460 40.460 41.716 -1.256 RESID 15 (I): H 8.782 8.782 9.104 -0.322 RESID 16 (C): HA 5.598 5.598 5.151 0.447 RESID 16 (C): CA 55.471 55.471 57.530 -2.059 RESID 16 (C): CB 47.821 47.821 28.124 19.697 RESID 16 (C): H 9.138 9.138 8.625 0.513 RESID 17 (T): N 118.568 118.568 121.297 -2.729 RESID 17 (T): HA 4.486 4.486 4.653 -0.167 RESID 17 (T): CA 61.120 61.120 61.841 -0.721 RESID 17 (T): CB 70.385 70.385 69.276 1.109 RESID 17 (T): H 8.804 8.804 9.193 -0.389 N HA C CA CB H RESID 3 (C): -2.464 0.388 ----- -2.259 19.762 0.165 RESID 4 (R): 0.133 0.008 ----- 0.677 -0.474 -0.440 RESID 5 (C): ----- 0.512 ----- -3.099 20.422 0.350 RESID 6 (L): -3.636 -0.041 ----- 0.543 -1.116 -0.375 RESID 7 (C): ----- 0.381 ----- -2.482 19.653 0.209 RESID 8 (R): -1.305 -0.015 ----- -0.106 0.717 -0.532 RESID 9 (R): -0.881 -0.082 ----- 0.291 0.086 0.241 RESID 10 (G): 0.348 ----- ----- 0.534 ----- 0.229 RESID 11 (V): -1.402 0.159 ----- -0.182 1.206 0.146 RESID 12 (C): ----- 0.549 ----- -3.053 21.266 0.044 RESID 13 (R): -2.367 -0.037 ----- -0.092 -4.505 -0.514 RESID 14 (C): ----- 0.083 ----- -2.549 20.654 0.253 RESID 15 (I): -0.945 -0.122 ----- 0.613 -1.256 -0.322 RESID 16 (C): ----- 0.447 ----- -2.059 19.697 0.513 RESID 17 (T): -2.729 -0.167 ----- -0.721 1.109 -0.389 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 11 Average Difference: 1.719 +/- 1.368 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 17 Average Difference: -0.170 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 16 Average Difference: 0.873 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 12.882 ppm Count: 15 Average Difference: -7.905 +/- 10.528 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 16 Average Difference: 0.035 +/- 0.345 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.529 -2.500 RESID 2 (F): HA 4.898 4.898 4.834 0.064 RESID 2 (F): CA 56.864 56.864 56.861 0.002 RESID 2 (F): CB 40.850 40.850 40.561 0.289 RESID 2 (F): H 7.953 7.953 8.072 -0.119 RESID 3 (C): N 125.277 125.277 127.960 -2.683 RESID 3 (C): HA 5.374 5.374 5.289 0.085 RESID 3 (C): CA 55.415 55.415 57.771 -2.356 RESID 3 (C): CB 47.259 47.259 28.067 19.192 RESID 3 (C): H 8.741 8.741 8.546 0.195 RESID 4 (R): N 122.866 122.866 124.470 -1.604 RESID 4 (R): HA 4.606 4.606 4.546 0.060 RESID 4 (R): CA 55.042 55.042 54.053 0.989 RESID 4 (R): CB 32.493 32.493 33.804 -1.311 RESID 4 (R): H 8.626 8.626 9.211 -0.585 RESID 5 (C): HA 5.489 5.489 4.967 0.522 RESID 5 (C): CA 55.359 55.359 58.609 -3.250 RESID 5 (C): CB 48.035 48.035 27.339 20.696 RESID 5 (C): H 9.070 9.070 8.813 0.257 RESID 6 (L): N 123.254 123.254 127.295 -4.041 RESID 6 (L): HA 4.718 4.718 4.721 -0.003 RESID 6 (L): CA 54.396 54.396 53.873 0.523 RESID 6 (L): CB 44.460 44.460 43.296 1.164 RESID 6 (L): H 8.696 8.696 9.196 -0.500 RESID 7 (C): HA 5.571 5.571 5.355 0.216 RESID 7 (C): CA 55.437 55.437 57.594 -2.157 RESID 7 (C): CB 48.035 48.035 28.909 19.126 RESID 7 (C): H 9.111 9.111 8.942 0.169 RESID 8 (R): N 123.295 123.295 123.407 -0.112 RESID 8 (R): HA 4.522 4.522 4.558 -0.036 RESID 8 (R): CA 55.655 55.655 55.797 -0.143 RESID 8 (R): CB 32.469 32.469 32.374 0.095 RESID 8 (R): H 8.686 8.686 9.169 -0.483 RESID 9 (R): N 125.074 125.074 125.569 -0.495 RESID 9 (R): HA 3.925 3.925 4.026 -0.101 RESID 9 (R): CA 57.049 57.049 56.841 0.208 RESID 9 (R): CB 28.131 28.131 28.290 -0.159 RESID 9 (R): H 9.570 9.570 9.302 0.268 RESID 10 (G): N 104.449 104.449 104.062 0.387 RESID 10 (G): CA 45.318 45.318 44.815 0.504 RESID 10 (G): H 8.682 8.682 8.347 0.335 RESID 11 (V): N 121.730 121.730 123.575 -1.845 RESID 11 (V): HA 4.301 4.301 4.201 0.100 RESID 11 (V): CA 61.766 61.766 61.890 -0.124 RESID 11 (V): CB 33.509 33.509 31.665 1.844 RESID 11 (V): H 7.807 7.807 7.691 0.116 RESID 12 (C): HA 5.467 5.467 4.894 0.573 RESID 12 (C): CA 55.302 55.302 58.336 -3.034 RESID 12 (C): CB 48.215 48.215 28.076 20.139 RESID 12 (C): H 9.082 9.082 9.001 0.081 RESID 13 (R): N 123.309 123.309 124.820 -1.511 RESID 13 (R): HA 4.691 4.691 4.744 -0.053 RESID 13 (R): CA 55.059 55.059 55.153 -0.094 RESID 13 (R): CB 27.946 27.946 32.629 -4.683 RESID 13 (R): H 8.676 8.676 9.045 -0.369 RESID 14 (C): HA 5.528 5.528 5.257 0.271 RESID 14 (C): CA 55.606 55.606 58.565 -2.959 RESID 14 (C): CB 48.219 48.219 27.283 20.936 RESID 14 (C): H 9.111 9.111 8.914 0.198 RESID 15 (I): N 123.850 123.850 124.363 -0.513 RESID 15 (I): HA 4.409 4.409 4.635 -0.226 RESID 15 (I): CA 60.358 60.358 60.139 0.220 RESID 15 (I): CB 40.460 40.460 42.516 -2.056 RESID 15 (I): H 8.782 8.782 9.275 -0.493 RESID 16 (C): HA 5.598 5.598 5.552 0.046 RESID 16 (C): CA 55.471 55.471 57.602 -2.131 RESID 16 (C): CB 47.821 47.821 29.310 18.511 RESID 16 (C): H 9.138 9.138 8.735 0.403 RESID 17 (T): N 118.568 118.568 120.998 -2.430 RESID 17 (T): HA 4.486 4.486 4.806 -0.320 RESID 17 (T): CA 61.120 61.120 61.874 -0.755 RESID 17 (T): CB 70.385 70.385 71.673 -1.288 RESID 17 (T): H 8.804 8.804 9.205 -0.401 N HA C CA CB H RESID 3 (C): -2.683 0.085 ----- -2.356 19.192 0.195 RESID 4 (R): -1.604 0.060 ----- 0.989 -1.311 -0.585 RESID 5 (C): ----- 0.522 ----- -3.250 20.696 0.257 RESID 6 (L): -4.041 -0.003 ----- 0.523 1.164 -0.500 RESID 7 (C): ----- 0.216 ----- -2.157 19.126 0.169 RESID 8 (R): -0.112 -0.036 ----- -0.143 0.095 -0.483 RESID 9 (R): -0.495 -0.101 ----- 0.208 -0.159 0.268 RESID 10 (G): 0.387 ----- ----- 0.504 ----- 0.335 RESID 11 (V): -1.845 0.100 ----- -0.124 1.844 0.116 RESID 12 (C): ----- 0.573 ----- -3.034 20.139 0.081 RESID 13 (R): -1.511 -0.053 ----- -0.094 -4.683 -0.369 RESID 14 (C): ----- 0.271 ----- -2.959 20.936 0.198 RESID 15 (I): -0.513 -0.226 ----- 0.220 -2.056 -0.493 RESID 16 (C): ----- 0.046 ----- -2.131 18.511 0.403 RESID 17 (T): -2.430 -0.320 ----- -0.755 -1.288 -0.401 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 11 Average Difference: 1.577 +/- 1.314 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 17 Average Difference: -0.106 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 16 Average Difference: 0.910 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 12.605 ppm Count: 15 Average Difference: -7.500 +/- 10.487 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 16 Average Difference: 0.058 +/- 0.353 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.298 -2.269 RESID 2 (F): HA 4.898 4.898 4.778 0.120 RESID 2 (F): CA 56.864 56.864 57.303 -0.440 RESID 2 (F): CB 40.850 40.850 40.765 0.085 RESID 2 (F): H 7.953 7.953 7.813 0.140 RESID 3 (C): N 125.277 125.277 127.733 -2.456 RESID 3 (C): HA 5.374 5.374 5.281 0.093 RESID 3 (C): CA 55.415 55.415 57.731 -2.316 RESID 3 (C): CB 47.259 47.259 27.623 19.636 RESID 3 (C): H 8.741 8.741 8.313 0.428 RESID 4 (R): N 122.866 122.866 125.093 -2.227 RESID 4 (R): HA 4.606 4.606 4.675 -0.069 RESID 4 (R): CA 55.042 55.042 53.999 1.043 RESID 4 (R): CB 32.493 32.493 33.489 -0.996 RESID 4 (R): H 8.626 8.626 9.224 -0.598 RESID 5 (C): HA 5.489 5.489 4.972 0.517 RESID 5 (C): CA 55.359 55.359 58.185 -2.826 RESID 5 (C): CB 48.035 48.035 27.241 20.794 RESID 5 (C): H 9.070 9.070 8.733 0.337 RESID 6 (L): N 123.254 123.254 124.622 -1.368 RESID 6 (L): HA 4.718 4.718 4.852 -0.134 RESID 6 (L): CA 54.396 54.396 53.332 1.064 RESID 6 (L): CB 44.460 44.460 45.371 -0.911 RESID 6 (L): H 8.696 8.696 9.205 -0.509 RESID 7 (C): HA 5.571 5.571 5.003 0.568 RESID 7 (C): CA 55.437 55.437 57.889 -2.452 RESID 7 (C): CB 48.035 48.035 28.072 19.963 RESID 7 (C): H 9.111 9.111 8.701 0.410 RESID 8 (R): N 123.295 123.295 125.072 -1.777 RESID 8 (R): HA 4.522 4.522 4.488 0.034 RESID 8 (R): CA 55.655 55.655 55.234 0.421 RESID 8 (R): CB 32.469 32.469 31.032 1.437 RESID 8 (R): H 8.686 8.686 9.199 -0.513 RESID 9 (R): N 125.074 125.074 125.397 -0.323 RESID 9 (R): HA 3.925 3.925 4.049 -0.124 RESID 9 (R): CA 57.049 57.049 56.646 0.403 RESID 9 (R): CB 28.131 28.131 27.582 0.549 RESID 9 (R): H 9.570 9.570 9.330 0.240 RESID 10 (G): N 104.449 104.449 103.448 1.001 RESID 10 (G): CA 45.318 45.318 45.016 0.302 RESID 10 (G): H 8.682 8.682 8.232 0.450 RESID 11 (V): N 121.730 121.730 123.380 -1.650 RESID 11 (V): HA 4.301 4.301 4.128 0.173 RESID 11 (V): CA 61.766 61.766 62.066 -0.300 RESID 11 (V): CB 33.509 33.509 32.534 0.975 RESID 11 (V): H 7.807 7.807 7.670 0.137 RESID 12 (C): HA 5.467 5.467 5.131 0.336 RESID 12 (C): CA 55.302 55.302 58.408 -3.106 RESID 12 (C): CB 48.215 48.215 27.401 20.814 RESID 12 (C): H 9.082 9.082 8.943 0.139 RESID 13 (R): N 123.309 123.309 124.810 -1.501 RESID 13 (R): HA 4.691 4.691 4.748 -0.057 RESID 13 (R): CA 55.059 55.059 54.592 0.467 RESID 13 (R): CB 27.946 27.946 33.719 -5.773 RESID 13 (R): H 8.676 8.676 9.341 -0.665 RESID 14 (C): HA 5.528 5.528 5.141 0.387 RESID 14 (C): CA 55.606 55.606 58.587 -2.981 RESID 14 (C): CB 48.219 48.219 27.820 20.399 RESID 14 (C): H 9.111 9.111 8.754 0.357 RESID 15 (I): N 123.850 123.850 124.961 -1.111 RESID 15 (I): HA 4.409 4.409 4.463 -0.054 RESID 15 (I): CA 60.358 60.358 59.307 1.051 RESID 15 (I): CB 40.460 40.460 41.505 -1.045 RESID 15 (I): H 8.782 8.782 9.331 -0.549 RESID 16 (C): HA 5.598 5.598 5.578 0.020 RESID 16 (C): CA 55.471 55.471 57.535 -2.064 RESID 16 (C): CB 47.821 47.821 30.590 17.231 RESID 16 (C): H 9.138 9.138 8.753 0.385 RESID 17 (T): N 118.568 118.568 120.465 -1.897 RESID 17 (T): HA 4.486 4.486 4.721 -0.235 RESID 17 (T): CA 61.120 61.120 61.861 -0.741 RESID 17 (T): CB 70.385 70.385 71.357 -0.972 RESID 17 (T): H 8.804 8.804 9.205 -0.401 N HA C CA CB H RESID 3 (C): -2.456 0.093 ----- -2.316 19.636 0.428 RESID 4 (R): -2.227 -0.069 ----- 1.043 -0.996 -0.598 RESID 5 (C): ----- 0.517 ----- -2.826 20.794 0.337 RESID 6 (L): -1.368 -0.134 ----- 1.064 -0.911 -0.509 RESID 7 (C): ----- 0.568 ----- -2.452 19.963 0.410 RESID 8 (R): -1.777 0.034 ----- 0.421 1.437 -0.513 RESID 9 (R): -0.323 -0.124 ----- 0.403 0.549 0.240 RESID 10 (G): 1.001 ----- ----- 0.302 ----- 0.450 RESID 11 (V): -1.650 0.173 ----- -0.300 0.975 0.137 RESID 12 (C): ----- 0.336 ----- -3.106 20.814 0.139 RESID 13 (R): -1.501 -0.057 ----- 0.467 -5.773 -0.665 RESID 14 (C): ----- 0.387 ----- -2.981 20.399 0.357 RESID 15 (I): -1.111 -0.054 ----- 1.051 -1.045 -0.549 RESID 16 (C): ----- 0.020 ----- -2.064 17.231 0.385 RESID 17 (T): -1.897 -0.235 ----- -0.741 -0.972 -0.401 DATA CS_STAT_INFO N RMS: 1.708 ppm Count: 11 Average Difference: 1.416 +/- 1.001 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 17 Average Difference: -0.134 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 16 Average Difference: 0.780 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 12.658 ppm Count: 15 Average Difference: -7.479 +/- 10.570 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 16 Average Difference: 0.013 +/- 0.435 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.753 -2.724 RESID 2 (F): HA 4.898 4.898 4.815 0.083 RESID 2 (F): CA 56.864 56.864 56.689 0.175 RESID 2 (F): CB 40.850 40.850 40.121 0.729 RESID 2 (F): H 7.953 7.953 7.789 0.164 RESID 3 (C): N 125.277 125.277 128.530 -3.253 RESID 3 (C): HA 5.374 5.374 4.971 0.403 RESID 3 (C): CA 55.415 55.415 57.969 -2.554 RESID 3 (C): CB 47.259 47.259 26.730 20.529 RESID 3 (C): H 8.741 8.741 8.721 0.020 RESID 4 (R): N 122.866 122.866 125.427 -2.561 RESID 4 (R): HA 4.606 4.606 4.622 -0.016 RESID 4 (R): CA 55.042 55.042 55.023 0.019 RESID 4 (R): CB 32.493 32.493 34.187 -1.694 RESID 4 (R): H 8.626 8.626 9.127 -0.501 RESID 5 (C): HA 5.489 5.489 5.093 0.396 RESID 5 (C): CA 55.359 55.359 57.968 -2.608 RESID 5 (C): CB 48.035 48.035 27.678 20.357 RESID 5 (C): H 9.070 9.070 8.756 0.314 RESID 6 (L): N 123.254 123.254 125.398 -2.144 RESID 6 (L): HA 4.718 4.718 4.808 -0.090 RESID 6 (L): CA 54.396 54.396 54.056 0.340 RESID 6 (L): CB 44.460 44.460 45.169 -0.709 RESID 6 (L): H 8.696 8.696 9.124 -0.428 RESID 7 (C): HA 5.571 5.571 5.196 0.375 RESID 7 (C): CA 55.437 55.437 57.720 -2.283 RESID 7 (C): CB 48.035 48.035 28.608 19.427 RESID 7 (C): H 9.111 9.111 8.497 0.614 RESID 8 (R): N 123.295 123.295 124.315 -1.020 RESID 8 (R): HA 4.522 4.522 4.567 -0.045 RESID 8 (R): CA 55.655 55.655 55.515 0.140 RESID 8 (R): CB 32.469 32.469 32.855 -0.386 RESID 8 (R): H 8.686 8.686 9.230 -0.544 RESID 9 (R): N 125.074 125.074 126.462 -1.388 RESID 9 (R): HA 3.925 3.925 4.029 -0.104 RESID 9 (R): CA 57.049 57.049 56.810 0.239 RESID 9 (R): CB 28.131 28.131 29.056 -0.925 RESID 9 (R): H 9.570 9.570 9.269 0.301 RESID 10 (G): N 104.449 104.449 103.605 0.844 RESID 10 (G): CA 45.318 45.318 44.819 0.499 RESID 10 (G): H 8.682 8.682 8.176 0.506 RESID 11 (V): N 121.730 121.730 121.214 0.516 RESID 11 (V): HA 4.301 4.301 4.413 -0.112 RESID 11 (V): CA 61.766 61.766 61.093 0.673 RESID 11 (V): CB 33.509 33.509 34.472 -0.963 RESID 11 (V): H 7.807 7.807 7.639 0.168 RESID 12 (C): HA 5.467 5.467 5.152 0.315 RESID 12 (C): CA 55.302 55.302 58.199 -2.897 RESID 12 (C): CB 48.215 48.215 27.966 20.249 RESID 12 (C): H 9.082 9.082 8.718 0.364 RESID 13 (R): N 123.309 123.309 124.847 -1.538 RESID 13 (R): HA 4.691 4.691 4.719 -0.028 RESID 13 (R): CA 55.059 55.059 54.406 0.653 RESID 13 (R): CB 27.946 27.946 31.490 -3.544 RESID 13 (R): H 8.676 8.676 9.223 -0.547 RESID 14 (C): HA 5.528 5.528 5.289 0.239 RESID 14 (C): CA 55.606 55.606 58.540 -2.934 RESID 14 (C): CB 48.219 48.219 28.351 19.868 RESID 14 (C): H 9.111 9.111 8.863 0.248 RESID 15 (I): N 123.850 123.850 124.675 -0.825 RESID 15 (I): HA 4.409 4.409 4.596 -0.187 RESID 15 (I): CA 60.358 60.358 59.541 0.817 RESID 15 (I): CB 40.460 40.460 42.730 -2.270 RESID 15 (I): H 8.782 8.782 9.235 -0.453 RESID 16 (C): HA 5.598 5.598 5.595 0.003 RESID 16 (C): CA 55.471 55.471 57.675 -2.204 RESID 16 (C): CB 47.821 47.821 29.007 18.814 RESID 16 (C): H 9.138 9.138 8.769 0.369 RESID 17 (T): N 118.568 118.568 119.973 -1.405 RESID 17 (T): HA 4.486 4.486 4.648 -0.162 RESID 17 (T): CA 61.120 61.120 61.972 -0.852 RESID 17 (T): CB 70.385 70.385 71.316 -0.931 RESID 17 (T): H 8.804 8.804 9.157 -0.353 N HA C CA CB H RESID 3 (C): -3.253 0.403 ----- -2.554 20.529 0.020 RESID 4 (R): -2.561 -0.016 ----- 0.019 -1.694 -0.501 RESID 5 (C): ----- 0.396 ----- -2.608 20.357 0.314 RESID 6 (L): -2.144 -0.090 ----- 0.340 -0.709 -0.428 RESID 7 (C): ----- 0.375 ----- -2.283 19.427 0.614 RESID 8 (R): -1.020 -0.045 ----- 0.140 -0.386 -0.544 RESID 9 (R): -1.388 -0.104 ----- 0.239 -0.925 0.301 RESID 10 (G): 0.844 ----- ----- 0.499 ----- 0.506 RESID 11 (V): 0.516 -0.112 ----- 0.673 -0.963 0.168 RESID 12 (C): ----- 0.315 ----- -2.897 20.249 0.364 RESID 13 (R): -1.538 -0.028 ----- 0.653 -3.544 -0.547 RESID 14 (C): ----- 0.239 ----- -2.934 19.868 0.248 RESID 15 (I): -0.825 -0.187 ----- 0.817 -2.270 -0.453 RESID 16 (C): ----- 0.003 ----- -2.204 18.814 0.369 RESID 17 (T): -1.405 -0.162 ----- -0.852 -0.931 -0.353 DATA CS_STAT_INFO N RMS: 1.862 ppm Count: 11 Average Difference: 1.409 +/- 1.276 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 17 Average Difference: -0.098 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.642 ppm Count: 16 Average Difference: 0.798 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 12.640 ppm Count: 15 Average Difference: -7.237 +/- 10.727 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 16 Average Difference: -0.015 +/- 0.413 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.490 -2.461 RESID 2 (F): HA 4.898 4.898 4.849 0.049 RESID 2 (F): CA 56.864 56.864 56.427 0.437 RESID 2 (F): CB 40.850 40.850 40.511 0.339 RESID 2 (F): H 7.953 7.953 7.812 0.141 RESID 3 (C): N 125.277 125.277 127.801 -2.524 RESID 3 (C): HA 5.374 5.374 5.083 0.291 RESID 3 (C): CA 55.415 55.415 57.321 -1.906 RESID 3 (C): CB 47.259 47.259 26.842 20.417 RESID 3 (C): H 8.741 8.741 8.620 0.121 RESID 4 (R): N 122.866 122.866 123.131 -0.265 RESID 4 (R): HA 4.606 4.606 4.627 -0.021 RESID 4 (R): CA 55.042 55.042 53.901 1.141 RESID 4 (R): CB 32.493 32.493 32.227 0.266 RESID 4 (R): H 8.626 8.626 9.012 -0.386 RESID 5 (C): HA 5.489 5.489 4.943 0.546 RESID 5 (C): CA 55.359 55.359 58.255 -2.896 RESID 5 (C): CB 48.035 48.035 27.921 20.114 RESID 5 (C): H 9.070 9.070 8.674 0.396 RESID 6 (L): N 123.254 123.254 126.912 -3.658 RESID 6 (L): HA 4.718 4.718 4.896 -0.178 RESID 6 (L): CA 54.396 54.396 53.647 0.749 RESID 6 (L): CB 44.460 44.460 44.474 -0.014 RESID 6 (L): H 8.696 8.696 9.167 -0.471 RESID 7 (C): HA 5.571 5.571 5.401 0.170 RESID 7 (C): CA 55.437 55.437 57.729 -2.292 RESID 7 (C): CB 48.035 48.035 29.678 18.357 RESID 7 (C): H 9.111 9.111 8.844 0.267 RESID 8 (R): N 123.295 123.295 123.423 -0.128 RESID 8 (R): HA 4.522 4.522 4.566 -0.044 RESID 8 (R): CA 55.655 55.655 55.775 -0.120 RESID 8 (R): CB 32.469 32.469 32.772 -0.303 RESID 8 (R): H 8.686 8.686 9.093 -0.407 RESID 9 (R): N 125.074 125.074 123.984 1.090 RESID 9 (R): HA 3.925 3.925 4.018 -0.093 RESID 9 (R): CA 57.049 57.049 57.306 -0.257 RESID 9 (R): CB 28.131 28.131 28.366 -0.235 RESID 9 (R): H 9.570 9.570 9.230 0.340 RESID 10 (G): N 104.449 104.449 104.072 0.377 RESID 10 (G): CA 45.318 45.318 44.845 0.473 RESID 10 (G): H 8.682 8.682 8.141 0.541 RESID 11 (V): N 121.730 121.730 121.930 -0.200 RESID 11 (V): HA 4.301 4.301 4.385 -0.084 RESID 11 (V): CA 61.766 61.766 61.072 0.694 RESID 11 (V): CB 33.509 33.509 33.640 -0.131 RESID 11 (V): H 7.807 7.807 7.743 0.064 RESID 12 (C): HA 5.467 5.467 4.995 0.472 RESID 12 (C): CA 55.302 55.302 58.120 -2.818 RESID 12 (C): CB 48.215 48.215 27.839 20.376 RESID 12 (C): H 9.082 9.082 8.859 0.223 RESID 13 (R): N 123.309 123.309 125.098 -1.789 RESID 13 (R): HA 4.691 4.691 4.740 -0.049 RESID 13 (R): CA 55.059 55.059 54.986 0.072 RESID 13 (R): CB 27.946 27.946 32.397 -4.451 RESID 13 (R): H 8.676 8.676 9.223 -0.547 RESID 14 (C): HA 5.528 5.528 5.038 0.490 RESID 14 (C): CA 55.606 55.606 58.665 -3.059 RESID 14 (C): CB 48.219 48.219 27.446 20.773 RESID 14 (C): H 9.111 9.111 8.909 0.202 RESID 15 (I): N 123.850 123.850 125.286 -1.436 RESID 15 (I): HA 4.409 4.409 4.441 -0.032 RESID 15 (I): CA 60.358 60.358 59.250 1.108 RESID 15 (I): CB 40.460 40.460 41.597 -1.137 RESID 15 (I): H 8.782 8.782 9.270 -0.488 RESID 16 (C): HA 5.598 5.598 5.301 0.297 RESID 16 (C): CA 55.471 55.471 57.841 -2.370 RESID 16 (C): CB 47.821 47.821 28.682 19.139 RESID 16 (C): H 9.138 9.138 8.844 0.294 RESID 17 (T): N 118.568 118.568 120.091 -1.523 RESID 17 (T): HA 4.486 4.486 4.615 -0.129 RESID 17 (T): CA 61.120 61.120 61.827 -0.707 RESID 17 (T): CB 70.385 70.385 71.540 -1.155 RESID 17 (T): H 8.804 8.804 9.113 -0.309 N HA C CA CB H RESID 3 (C): -2.524 0.291 ----- -1.906 20.417 0.121 RESID 4 (R): -0.265 -0.021 ----- 1.141 0.266 -0.386 RESID 5 (C): ----- 0.546 ----- -2.896 20.114 0.396 RESID 6 (L): -3.658 -0.178 ----- 0.749 -0.014 -0.471 RESID 7 (C): ----- 0.170 ----- -2.292 18.357 0.267 RESID 8 (R): -0.128 -0.044 ----- -0.120 -0.303 -0.407 RESID 9 (R): 1.090 -0.093 ----- -0.257 -0.235 0.340 RESID 10 (G): 0.377 ----- ----- 0.473 ----- 0.541 RESID 11 (V): -0.200 -0.084 ----- 0.694 -0.131 0.064 RESID 12 (C): ----- 0.472 ----- -2.818 20.376 0.223 RESID 13 (R): -1.789 -0.049 ----- 0.072 -4.451 -0.547 RESID 14 (C): ----- 0.490 ----- -3.059 20.773 0.202 RESID 15 (I): -1.436 -0.032 ----- 1.108 -1.137 -0.488 RESID 16 (C): ----- 0.297 ----- -2.370 19.139 0.294 RESID 17 (T): -1.523 -0.129 ----- -0.707 -1.155 -0.309 DATA CS_STAT_INFO N RMS: 1.780 ppm Count: 11 Average Difference: 1.138 +/- 1.435 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 17 Average Difference: -0.133 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 16 Average Difference: 0.734 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 12.634 ppm Count: 15 Average Difference: -7.490 +/- 10.531 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 16 Average Difference: 0.001 +/- 0.367 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 122.305 -1.276 RESID 2 (F): HA 4.898 4.898 4.903 -0.005 RESID 2 (F): CA 56.864 56.864 56.859 0.004 RESID 2 (F): CB 40.850 40.850 41.413 -0.563 RESID 2 (F): H 7.953 7.953 7.813 0.140 RESID 3 (C): N 125.277 125.277 126.919 -1.642 RESID 3 (C): HA 5.374 5.374 5.422 -0.048 RESID 3 (C): CA 55.415 55.415 57.353 -1.938 RESID 3 (C): CB 47.259 47.259 28.931 18.328 RESID 3 (C): H 8.741 8.741 8.480 0.261 RESID 4 (R): N 122.866 122.866 122.393 0.473 RESID 4 (R): HA 4.606 4.606 4.709 -0.103 RESID 4 (R): CA 55.042 55.042 54.565 0.477 RESID 4 (R): CB 32.493 32.493 32.309 0.184 RESID 4 (R): H 8.626 8.626 9.130 -0.504 RESID 5 (C): HA 5.489 5.489 5.248 0.241 RESID 5 (C): CA 55.359 55.359 57.578 -2.220 RESID 5 (C): CB 48.035 48.035 28.159 19.877 RESID 5 (C): H 9.070 9.070 8.765 0.305 RESID 6 (L): N 123.254 123.254 123.230 0.024 RESID 6 (L): HA 4.718 4.718 4.872 -0.154 RESID 6 (L): CA 54.396 54.396 53.861 0.535 RESID 6 (L): CB 44.460 44.460 45.900 -1.440 RESID 6 (L): H 8.696 8.696 9.311 -0.615 RESID 7 (C): HA 5.571 5.571 5.090 0.481 RESID 7 (C): CA 55.437 55.437 57.838 -2.401 RESID 7 (C): CB 48.035 48.035 28.610 19.425 RESID 7 (C): H 9.111 9.111 8.664 0.447 RESID 8 (R): N 123.295 123.295 124.770 -1.475 RESID 8 (R): HA 4.522 4.522 4.510 0.012 RESID 8 (R): CA 55.655 55.655 54.887 0.768 RESID 8 (R): CB 32.469 32.469 31.175 1.294 RESID 8 (R): H 8.686 8.686 9.213 -0.527 RESID 9 (R): N 125.074 125.074 127.554 -2.480 RESID 9 (R): HA 3.925 3.925 4.031 -0.106 RESID 9 (R): CA 57.049 57.049 56.959 0.090 RESID 9 (R): CB 28.131 28.131 28.668 -0.537 RESID 9 (R): H 9.570 9.570 9.411 0.159 RESID 10 (G): N 104.449 104.449 104.334 0.115 RESID 10 (G): CA 45.318 45.318 44.843 0.475 RESID 10 (G): H 8.682 8.682 8.487 0.195 RESID 11 (V): N 121.730 121.730 123.275 -1.545 RESID 11 (V): HA 4.301 4.301 4.285 0.016 RESID 11 (V): CA 61.766 61.766 61.937 -0.171 RESID 11 (V): CB 33.509 33.509 32.146 1.363 RESID 11 (V): H 7.807 7.807 7.584 0.223 RESID 12 (C): HA 5.467 5.467 5.103 0.364 RESID 12 (C): CA 55.302 55.302 58.526 -3.224 RESID 12 (C): CB 48.215 48.215 27.696 20.519 RESID 12 (C): H 9.082 9.082 8.986 0.096 RESID 13 (R): N 123.309 123.309 124.781 -1.472 RESID 13 (R): HA 4.691 4.691 4.775 -0.084 RESID 13 (R): CA 55.059 55.059 54.504 0.555 RESID 13 (R): CB 27.946 27.946 33.521 -5.575 RESID 13 (R): H 8.676 8.676 9.258 -0.582 RESID 14 (C): HA 5.528 5.528 4.915 0.613 RESID 14 (C): CA 55.606 55.606 58.884 -3.278 RESID 14 (C): CB 48.219 48.219 28.144 20.075 RESID 14 (C): H 9.111 9.111 8.838 0.273 RESID 15 (I): N 123.850 123.850 125.598 -1.748 RESID 15 (I): HA 4.409 4.409 4.438 -0.029 RESID 15 (I): CA 60.358 60.358 60.044 0.314 RESID 15 (I): CB 40.460 40.460 41.201 -0.741 RESID 15 (I): H 8.782 8.782 9.312 -0.530 RESID 16 (C): HA 5.598 5.598 5.608 -0.010 RESID 16 (C): CA 55.471 55.471 57.777 -2.306 RESID 16 (C): CB 47.821 47.821 29.246 18.575 RESID 16 (C): H 9.138 9.138 8.938 0.200 RESID 17 (T): N 118.568 118.568 119.860 -1.292 RESID 17 (T): HA 4.486 4.486 4.661 -0.175 RESID 17 (T): CA 61.120 61.120 61.670 -0.550 RESID 17 (T): CB 70.385 70.385 71.652 -1.267 RESID 17 (T): H 8.804 8.804 9.316 -0.512 N HA C CA CB H RESID 3 (C): -1.642 -0.048 ----- -1.938 18.328 0.261 RESID 4 (R): 0.473 -0.103 ----- 0.477 0.184 -0.504 RESID 5 (C): ----- 0.241 ----- -2.220 19.877 0.305 RESID 6 (L): 0.024 -0.154 ----- 0.535 -1.440 -0.615 RESID 7 (C): ----- 0.481 ----- -2.401 19.425 0.447 RESID 8 (R): -1.475 0.012 ----- 0.768 1.294 -0.527 RESID 9 (R): -2.480 -0.106 ----- 0.090 -0.537 0.159 RESID 10 (G): 0.115 ----- ----- 0.475 ----- 0.195 RESID 11 (V): -1.545 0.016 ----- -0.171 1.363 0.223 RESID 12 (C): ----- 0.364 ----- -3.224 20.519 0.096 RESID 13 (R): -1.472 -0.084 ----- 0.555 -5.575 -0.582 RESID 14 (C): ----- 0.613 ----- -3.278 20.075 0.273 RESID 15 (I): -1.748 -0.029 ----- 0.314 -0.741 -0.530 RESID 16 (C): ----- -0.010 ----- -2.306 18.575 0.200 RESID 17 (T): -1.292 -0.175 ----- -0.550 -1.267 -0.512 DATA CS_STAT_INFO N RMS: 1.420 ppm Count: 11 Average Difference: 1.120 +/- 0.915 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 17 Average Difference: -0.095 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 16 Average Difference: 0.804 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 12.428 ppm Count: 15 Average Difference: -7.301 +/- 10.410 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 16 Average Difference: 0.061 +/- 0.396 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.563 -2.534 RESID 2 (F): HA 4.898 4.898 4.887 0.011 RESID 2 (F): CA 56.864 56.864 55.750 1.114 RESID 2 (F): CB 40.850 40.850 40.150 0.700 RESID 2 (F): H 7.953 7.953 7.806 0.147 RESID 3 (C): N 125.277 125.277 128.738 -3.461 RESID 3 (C): HA 5.374 5.374 4.742 0.632 RESID 3 (C): CA 55.415 55.415 58.082 -2.667 RESID 3 (C): CB 47.259 47.259 26.506 20.753 RESID 3 (C): H 8.741 8.741 8.825 -0.084 RESID 4 (R): N 122.866 122.866 125.426 -2.560 RESID 4 (R): HA 4.606 4.606 4.467 0.139 RESID 4 (R): CA 55.042 55.042 54.796 0.246 RESID 4 (R): CB 32.493 32.493 34.094 -1.601 RESID 4 (R): H 8.626 8.626 8.951 -0.325 RESID 5 (C): HA 5.489 5.489 5.178 0.311 RESID 5 (C): CA 55.359 55.359 58.530 -3.171 RESID 5 (C): CB 48.035 48.035 27.757 20.278 RESID 5 (C): H 9.070 9.070 8.693 0.377 RESID 6 (L): N 123.254 123.254 126.410 -3.156 RESID 6 (L): HA 4.718 4.718 4.845 -0.127 RESID 6 (L): CA 54.396 54.396 54.096 0.299 RESID 6 (L): CB 44.460 44.460 46.433 -1.973 RESID 6 (L): H 8.696 8.696 9.317 -0.621 RESID 7 (C): HA 5.571 5.571 4.900 0.671 RESID 7 (C): CA 55.437 55.437 58.593 -3.156 RESID 7 (C): CB 48.035 48.035 27.345 20.690 RESID 7 (C): H 9.111 9.111 8.864 0.247 RESID 8 (R): N 123.295 123.295 125.255 -1.960 RESID 8 (R): HA 4.522 4.522 4.484 0.038 RESID 8 (R): CA 55.655 55.655 54.362 1.293 RESID 8 (R): CB 32.469 32.469 30.561 1.908 RESID 8 (R): H 8.686 8.686 9.173 -0.487 RESID 9 (R): N 125.074 125.074 126.650 -1.576 RESID 9 (R): HA 3.925 3.925 4.033 -0.108 RESID 9 (R): CA 57.049 57.049 56.549 0.500 RESID 9 (R): CB 28.131 28.131 27.407 0.724 RESID 9 (R): H 9.570 9.570 9.358 0.212 RESID 10 (G): N 104.449 104.449 103.624 0.825 RESID 10 (G): CA 45.318 45.318 44.860 0.458 RESID 10 (G): H 8.682 8.682 8.411 0.271 RESID 11 (V): N 121.730 121.730 123.366 -1.636 RESID 11 (V): HA 4.301 4.301 4.255 0.046 RESID 11 (V): CA 61.766 61.766 61.489 0.277 RESID 11 (V): CB 33.509 33.509 31.823 1.686 RESID 11 (V): H 7.807 7.807 7.664 0.143 RESID 12 (C): HA 5.467 5.467 4.674 0.793 RESID 12 (C): CA 55.302 55.302 58.248 -2.946 RESID 12 (C): CB 48.215 48.215 28.565 19.650 RESID 12 (C): H 9.082 9.082 8.868 0.214 RESID 13 (R): N 123.309 123.309 124.742 -1.433 RESID 13 (R): HA 4.691 4.691 4.751 -0.060 RESID 13 (R): CA 55.059 55.059 54.850 0.209 RESID 13 (R): CB 27.946 27.946 33.244 -5.298 RESID 13 (R): H 8.676 8.676 8.947 -0.271 RESID 14 (C): HA 5.528 5.528 5.309 0.219 RESID 14 (C): CA 55.606 55.606 58.025 -2.419 RESID 14 (C): CB 48.219 48.219 28.637 19.582 RESID 14 (C): H 9.111 9.111 8.513 0.598 RESID 15 (I): N 123.850 123.850 124.236 -0.386 RESID 15 (I): HA 4.409 4.409 4.623 -0.214 RESID 15 (I): CA 60.358 60.358 59.940 0.418 RESID 15 (I): CB 40.460 40.460 42.270 -1.810 RESID 15 (I): H 8.782 8.782 9.314 -0.532 RESID 16 (C): HA 5.598 5.598 5.368 0.230 RESID 16 (C): CA 55.471 55.471 57.759 -2.288 RESID 16 (C): CB 47.821 47.821 28.154 19.668 RESID 16 (C): H 9.138 9.138 8.870 0.268 RESID 17 (T): N 118.568 118.568 120.423 -1.855 RESID 17 (T): HA 4.486 4.486 4.642 -0.156 RESID 17 (T): CA 61.120 61.120 61.578 -0.458 RESID 17 (T): CB 70.385 70.385 71.157 -0.772 RESID 17 (T): H 8.804 8.804 9.166 -0.362 N HA C CA CB H RESID 3 (C): -3.461 0.632 ----- -2.667 20.753 -0.084 RESID 4 (R): -2.560 0.139 ----- 0.246 -1.601 -0.325 RESID 5 (C): ----- 0.311 ----- -3.171 20.278 0.377 RESID 6 (L): -3.156 -0.127 ----- 0.299 -1.973 -0.621 RESID 7 (C): ----- 0.671 ----- -3.156 20.690 0.247 RESID 8 (R): -1.960 0.038 ----- 1.293 1.908 -0.487 RESID 9 (R): -1.576 -0.108 ----- 0.500 0.724 0.212 RESID 10 (G): 0.825 ----- ----- 0.458 ----- 0.271 RESID 11 (V): -1.636 0.046 ----- 0.277 1.686 0.143 RESID 12 (C): ----- 0.793 ----- -2.946 19.650 0.214 RESID 13 (R): -1.433 -0.060 ----- 0.209 -5.298 -0.271 RESID 14 (C): ----- 0.219 ----- -2.419 19.582 0.598 RESID 15 (I): -0.386 -0.214 ----- 0.418 -1.810 -0.532 RESID 16 (C): ----- 0.230 ----- -2.288 19.668 0.268 RESID 17 (T): -1.855 -0.156 ----- -0.458 -0.772 -0.362 DATA CS_STAT_INFO N RMS: 2.137 ppm Count: 11 Average Difference: 1.794 +/- 1.218 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 17 Average Difference: -0.181 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.784 ppm Count: 16 Average Difference: 0.768 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 12.838 ppm Count: 15 Average Difference: -7.612 +/- 10.701 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 16 Average Difference: 0.013 +/- 0.371 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.610 -2.581 RESID 2 (F): HA 4.898 4.898 4.791 0.107 RESID 2 (F): CA 56.864 56.864 57.217 -0.353 RESID 2 (F): CB 40.850 40.850 40.469 0.381 RESID 2 (F): H 7.953 7.953 7.776 0.177 RESID 3 (C): N 125.277 125.277 127.694 -2.417 RESID 3 (C): HA 5.374 5.374 5.123 0.251 RESID 3 (C): CA 55.415 55.415 57.454 -2.039 RESID 3 (C): CB 47.259 47.259 28.166 19.093 RESID 3 (C): H 8.741 8.741 8.610 0.131 RESID 4 (R): N 122.866 122.866 124.656 -1.790 RESID 4 (R): HA 4.606 4.606 4.584 0.022 RESID 4 (R): CA 55.042 55.042 54.998 0.044 RESID 4 (R): CB 32.493 32.493 31.055 1.438 RESID 4 (R): H 8.626 8.626 9.069 -0.443 RESID 5 (C): HA 5.489 5.489 5.138 0.351 RESID 5 (C): CA 55.359 55.359 57.985 -2.626 RESID 5 (C): CB 48.035 48.035 27.730 20.305 RESID 5 (C): H 9.070 9.070 8.807 0.263 RESID 6 (L): N 123.254 123.254 122.377 0.877 RESID 6 (L): HA 4.718 4.718 5.015 -0.297 RESID 6 (L): CA 54.396 54.396 53.885 0.511 RESID 6 (L): CB 44.460 44.460 45.005 -0.545 RESID 6 (L): H 8.696 8.696 9.136 -0.440 RESID 7 (C): HA 5.571 5.571 5.301 0.270 RESID 7 (C): CA 55.437 55.437 58.083 -2.646 RESID 7 (C): CB 48.035 48.035 27.973 20.062 RESID 7 (C): H 9.111 9.111 8.637 0.474 RESID 8 (R): N 123.295 123.295 124.690 -1.395 RESID 8 (R): HA 4.522 4.522 4.506 0.016 RESID 8 (R): CA 55.655 55.655 55.671 -0.016 RESID 8 (R): CB 32.469 32.469 32.531 -0.062 RESID 8 (R): H 8.686 8.686 9.135 -0.449 RESID 9 (R): N 125.074 125.074 127.193 -2.119 RESID 9 (R): HA 3.925 3.925 4.036 -0.111 RESID 9 (R): CA 57.049 57.049 56.483 0.566 RESID 9 (R): CB 28.131 28.131 28.458 -0.327 RESID 9 (R): H 9.570 9.570 9.198 0.372 RESID 10 (G): N 104.449 104.449 103.163 1.286 RESID 10 (G): CA 45.318 45.318 44.917 0.401 RESID 10 (G): H 8.682 8.682 8.173 0.509 RESID 11 (V): N 121.730 121.730 123.311 -1.581 RESID 11 (V): HA 4.301 4.301 4.051 0.250 RESID 11 (V): CA 61.766 61.766 62.375 -0.609 RESID 11 (V): CB 33.509 33.509 32.102 1.407 RESID 11 (V): H 7.807 7.807 7.665 0.142 RESID 12 (C): HA 5.467 5.467 5.021 0.446 RESID 12 (C): CA 55.302 55.302 58.022 -2.720 RESID 12 (C): CB 48.215 48.215 27.403 20.812 RESID 12 (C): H 9.082 9.082 8.852 0.230 RESID 13 (R): N 123.309 123.309 125.192 -1.883 RESID 13 (R): HA 4.691 4.691 4.753 -0.062 RESID 13 (R): CA 55.059 55.059 55.650 -0.591 RESID 13 (R): CB 27.946 27.946 33.937 -5.991 RESID 13 (R): H 8.676 8.676 9.252 -0.576 RESID 14 (C): HA 5.528 5.528 5.269 0.259 RESID 14 (C): CA 55.606 55.606 57.718 -2.112 RESID 14 (C): CB 48.219 48.219 29.253 18.966 RESID 14 (C): H 9.111 9.111 8.638 0.473 RESID 15 (I): N 123.850 123.850 125.494 -1.644 RESID 15 (I): HA 4.409 4.409 4.326 0.083 RESID 15 (I): CA 60.358 60.358 59.322 1.036 RESID 15 (I): CB 40.460 40.460 37.373 3.087 RESID 15 (I): H 8.782 8.782 9.180 -0.398 RESID 16 (C): HA 5.598 5.598 5.091 0.507 RESID 16 (C): CA 55.471 55.471 58.127 -2.656 RESID 16 (C): CB 47.821 47.821 27.723 20.098 RESID 16 (C): H 9.138 9.138 9.052 0.086 RESID 17 (T): N 118.568 118.568 121.427 -2.859 RESID 17 (T): HA 4.486 4.486 4.629 -0.143 RESID 17 (T): CA 61.120 61.120 61.886 -0.767 RESID 17 (T): CB 70.385 70.385 70.206 0.179 RESID 17 (T): H 8.804 8.804 9.199 -0.395 N HA C CA CB H RESID 3 (C): -2.417 0.251 ----- -2.039 19.093 0.131 RESID 4 (R): -1.790 0.022 ----- 0.044 1.438 -0.443 RESID 5 (C): ----- 0.351 ----- -2.626 20.305 0.263 RESID 6 (L): 0.877 -0.297 ----- 0.511 -0.545 -0.440 RESID 7 (C): ----- 0.270 ----- -2.646 20.062 0.474 RESID 8 (R): -1.395 0.016 ----- -0.016 -0.062 -0.449 RESID 9 (R): -2.119 -0.111 ----- 0.566 -0.327 0.372 RESID 10 (G): 1.286 ----- ----- 0.401 ----- 0.509 RESID 11 (V): -1.581 0.250 ----- -0.609 1.407 0.142 RESID 12 (C): ----- 0.446 ----- -2.720 20.812 0.230 RESID 13 (R): -1.883 -0.062 ----- -0.591 -5.991 -0.576 RESID 14 (C): ----- 0.259 ----- -2.112 18.966 0.473 RESID 15 (I): -1.644 0.083 ----- 1.036 3.087 -0.398 RESID 16 (C): ----- 0.507 ----- -2.656 20.098 0.086 RESID 17 (T): -2.859 -0.143 ----- -0.767 0.179 -0.395 DATA CS_STAT_INFO N RMS: 1.942 ppm Count: 11 Average Difference: 1.464 +/- 1.338 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 17 Average Difference: -0.156 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 16 Average Difference: 0.911 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 12.718 ppm Count: 15 Average Difference: -7.927 +/- 10.294 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 16 Average Difference: -0.010 +/- 0.390 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.136 -2.107 RESID 2 (F): HA 4.898 4.898 4.862 0.036 RESID 2 (F): CA 56.864 56.864 56.544 0.320 RESID 2 (F): CB 40.850 40.850 40.743 0.107 RESID 2 (F): H 7.953 7.953 7.795 0.158 RESID 3 (C): N 125.277 125.277 127.491 -2.214 RESID 3 (C): HA 5.374 5.374 5.099 0.275 RESID 3 (C): CA 55.415 55.415 57.511 -2.096 RESID 3 (C): CB 47.259 47.259 28.162 19.097 RESID 3 (C): H 8.741 8.741 8.540 0.201 RESID 4 (R): N 122.866 122.866 123.831 -0.965 RESID 4 (R): HA 4.606 4.606 4.600 0.006 RESID 4 (R): CA 55.042 55.042 55.367 -0.325 RESID 4 (R): CB 32.493 32.493 33.586 -1.093 RESID 4 (R): H 8.626 8.626 9.041 -0.415 RESID 5 (C): HA 5.489 5.489 5.207 0.282 RESID 5 (C): CA 55.359 55.359 57.550 -2.191 RESID 5 (C): CB 48.035 48.035 27.705 20.330 RESID 5 (C): H 9.070 9.070 8.664 0.406 RESID 6 (L): N 123.254 123.254 124.930 -1.676 RESID 6 (L): HA 4.718 4.718 4.810 -0.092 RESID 6 (L): CA 54.396 54.396 54.116 0.280 RESID 6 (L): CB 44.460 44.460 45.561 -1.101 RESID 6 (L): H 8.696 8.696 9.280 -0.584 RESID 7 (C): HA 5.571 5.571 5.192 0.379 RESID 7 (C): CA 55.437 55.437 57.776 -2.339 RESID 7 (C): CB 48.035 48.035 28.930 19.105 RESID 7 (C): H 9.111 9.111 8.527 0.584 RESID 8 (R): N 123.295 123.295 124.248 -0.953 RESID 8 (R): HA 4.522 4.522 4.542 -0.020 RESID 8 (R): CA 55.655 55.655 55.625 0.030 RESID 8 (R): CB 32.469 32.469 32.075 0.394 RESID 8 (R): H 8.686 8.686 9.174 -0.488 RESID 9 (R): N 125.074 125.074 125.870 -0.796 RESID 9 (R): HA 3.925 3.925 4.051 -0.126 RESID 9 (R): CA 57.049 57.049 56.759 0.290 RESID 9 (R): CB 28.131 28.131 27.656 0.475 RESID 9 (R): H 9.570 9.570 9.358 0.212 RESID 10 (G): N 104.449 104.449 103.691 0.758 RESID 10 (G): CA 45.318 45.318 44.828 0.490 RESID 10 (G): H 8.682 8.682 8.386 0.296 RESID 11 (V): N 121.730 121.730 123.375 -1.645 RESID 11 (V): HA 4.301 4.301 4.108 0.193 RESID 11 (V): CA 61.766 61.766 62.106 -0.340 RESID 11 (V): CB 33.509 33.509 32.196 1.313 RESID 11 (V): H 7.807 7.807 7.687 0.120 RESID 12 (C): HA 5.467 5.467 5.051 0.416 RESID 12 (C): CA 55.302 55.302 58.361 -3.059 RESID 12 (C): CB 48.215 48.215 27.129 21.086 RESID 12 (C): H 9.082 9.082 8.971 0.111 RESID 13 (R): N 123.309 123.309 124.808 -1.499 RESID 13 (R): HA 4.691 4.691 4.799 -0.108 RESID 13 (R): CA 55.059 55.059 55.213 -0.154 RESID 13 (R): CB 27.946 27.946 34.498 -6.553 RESID 13 (R): H 8.676 8.676 9.263 -0.587 RESID 14 (C): HA 5.528 5.528 5.090 0.438 RESID 14 (C): CA 55.606 55.606 58.349 -2.743 RESID 14 (C): CB 48.219 48.219 28.375 19.844 RESID 14 (C): H 9.111 9.111 8.802 0.309 RESID 15 (I): N 123.850 123.850 124.886 -1.036 RESID 15 (I): HA 4.409 4.409 4.460 -0.051 RESID 15 (I): CA 60.358 60.358 60.235 0.123 RESID 15 (I): CB 40.460 40.460 41.890 -1.430 RESID 15 (I): H 8.782 8.782 9.250 -0.468 RESID 16 (C): HA 5.598 5.598 5.324 0.274 RESID 16 (C): CA 55.471 55.471 57.870 -2.399 RESID 16 (C): CB 47.821 47.821 28.267 19.554 RESID 16 (C): H 9.138 9.138 8.897 0.241 RESID 17 (T): N 118.568 118.568 119.899 -1.331 RESID 17 (T): HA 4.486 4.486 4.633 -0.147 RESID 17 (T): CA 61.120 61.120 61.785 -0.665 RESID 17 (T): CB 70.385 70.385 71.523 -1.138 RESID 17 (T): H 8.804 8.804 9.103 -0.299 N HA C CA CB H RESID 3 (C): -2.214 0.275 ----- -2.096 19.097 0.201 RESID 4 (R): -0.965 0.006 ----- -0.325 -1.093 -0.415 RESID 5 (C): ----- 0.282 ----- -2.191 20.330 0.406 RESID 6 (L): -1.676 -0.092 ----- 0.280 -1.101 -0.584 RESID 7 (C): ----- 0.379 ----- -2.339 19.105 0.584 RESID 8 (R): -0.953 -0.020 ----- 0.030 0.394 -0.488 RESID 9 (R): -0.796 -0.126 ----- 0.290 0.475 0.212 RESID 10 (G): 0.758 ----- ----- 0.490 ----- 0.296 RESID 11 (V): -1.645 0.193 ----- -0.340 1.313 0.120 RESID 12 (C): ----- 0.416 ----- -3.059 21.086 0.111 RESID 13 (R): -1.499 -0.108 ----- -0.154 -6.553 -0.587 RESID 14 (C): ----- 0.438 ----- -2.743 19.844 0.309 RESID 15 (I): -1.036 -0.051 ----- 0.123 -1.430 -0.468 RESID 16 (C): ----- 0.274 ----- -2.399 19.554 0.241 RESID 17 (T): -1.331 -0.147 ----- -0.665 -1.138 -0.299 DATA CS_STAT_INFO N RMS: 1.446 ppm Count: 11 Average Difference: 1.224 +/- 0.807 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 17 Average Difference: -0.145 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 16 Average Difference: 0.924 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 12.687 ppm Count: 15 Average Difference: -7.333 +/- 10.717 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 16 Average Difference: 0.013 +/- 0.390 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 124.481 -3.452 RESID 2 (F): HA 4.898 4.898 4.696 0.202 RESID 2 (F): CA 56.864 56.864 57.806 -0.942 RESID 2 (F): CB 40.850 40.850 39.693 1.157 RESID 2 (F): H 7.953 7.953 7.995 -0.042 RESID 3 (C): N 125.277 125.277 128.046 -2.769 RESID 3 (C): HA 5.374 5.374 5.539 -0.165 RESID 3 (C): CA 55.415 55.415 57.471 -2.056 RESID 3 (C): CB 47.259 47.259 28.973 18.286 RESID 3 (C): H 8.741 8.741 8.522 0.219 RESID 4 (R): N 122.866 122.866 124.396 -1.530 RESID 4 (R): HA 4.606 4.606 4.607 -0.001 RESID 4 (R): CA 55.042 55.042 53.951 1.091 RESID 4 (R): CB 32.493 32.493 32.931 -0.438 RESID 4 (R): H 8.626 8.626 9.192 -0.566 RESID 5 (C): HA 5.489 5.489 5.091 0.398 RESID 5 (C): CA 55.359 55.359 58.031 -2.672 RESID 5 (C): CB 48.035 48.035 28.013 20.022 RESID 5 (C): H 9.070 9.070 8.741 0.329 RESID 6 (L): N 123.254 123.254 122.246 1.008 RESID 6 (L): HA 4.718 4.718 4.995 -0.277 RESID 6 (L): CA 54.396 54.396 53.844 0.552 RESID 6 (L): CB 44.460 44.460 44.778 -0.318 RESID 6 (L): H 8.696 8.696 9.169 -0.473 RESID 7 (C): HA 5.571 5.571 5.321 0.250 RESID 7 (C): CA 55.437 55.437 58.010 -2.573 RESID 7 (C): CB 48.035 48.035 28.416 19.619 RESID 7 (C): H 9.111 9.111 8.640 0.471 RESID 8 (R): N 123.295 123.295 123.765 -0.470 RESID 8 (R): HA 4.522 4.522 4.593 -0.071 RESID 8 (R): CA 55.655 55.655 55.742 -0.087 RESID 8 (R): CB 32.469 32.469 32.971 -0.501 RESID 8 (R): H 8.686 8.686 9.224 -0.538 RESID 9 (R): N 125.074 125.074 125.238 -0.164 RESID 9 (R): HA 3.925 3.925 4.034 -0.109 RESID 9 (R): CA 57.049 57.049 57.069 -0.020 RESID 9 (R): CB 28.131 28.131 27.690 0.441 RESID 9 (R): H 9.570 9.570 9.202 0.368 RESID 10 (G): N 104.449 104.449 105.245 -0.796 RESID 10 (G): CA 45.318 45.318 44.726 0.592 RESID 10 (G): H 8.682 8.682 8.367 0.315 RESID 11 (V): N 121.730 121.730 122.045 -0.315 RESID 11 (V): HA 4.301 4.301 4.253 0.048 RESID 11 (V): CA 61.766 61.766 61.449 0.317 RESID 11 (V): CB 33.509 33.509 33.282 0.227 RESID 11 (V): H 7.807 7.807 7.839 -0.032 RESID 12 (C): HA 5.467 5.467 5.057 0.410 RESID 12 (C): CA 55.302 55.302 58.491 -3.189 RESID 12 (C): CB 48.215 48.215 27.247 20.968 RESID 12 (C): H 9.082 9.082 8.976 0.106 RESID 13 (R): N 123.309 123.309 125.177 -1.868 RESID 13 (R): HA 4.691 4.691 4.799 -0.108 RESID 13 (R): CA 55.059 55.059 54.516 0.543 RESID 13 (R): CB 27.946 27.946 34.084 -6.138 RESID 13 (R): H 8.676 8.676 9.171 -0.495 RESID 14 (C): HA 5.528 5.528 5.207 0.321 RESID 14 (C): CA 55.606 55.606 58.270 -2.664 RESID 14 (C): CB 48.219 48.219 28.950 19.269 RESID 14 (C): H 9.111 9.111 8.803 0.308 RESID 15 (I): N 123.850 123.850 124.509 -0.659 RESID 15 (I): HA 4.409 4.409 4.571 -0.162 RESID 15 (I): CA 60.358 60.358 60.386 -0.028 RESID 15 (I): CB 40.460 40.460 40.790 -0.330 RESID 15 (I): H 8.782 8.782 9.048 -0.266 RESID 16 (C): HA 5.598 5.598 5.621 -0.023 RESID 16 (C): CA 55.471 55.471 57.765 -2.294 RESID 16 (C): CB 47.821 47.821 29.330 18.491 RESID 16 (C): H 9.138 9.138 9.027 0.111 RESID 17 (T): N 118.568 118.568 120.769 -2.201 RESID 17 (T): HA 4.486 4.486 4.720 -0.234 RESID 17 (T): CA 61.120 61.120 61.734 -0.614 RESID 17 (T): CB 70.385 70.385 70.501 -0.116 RESID 17 (T): H 8.804 8.804 9.276 -0.472 N HA C CA CB H RESID 3 (C): -2.769 -0.165 ----- -2.056 18.286 0.219 RESID 4 (R): -1.530 -0.001 ----- 1.091 -0.438 -0.566 RESID 5 (C): ----- 0.398 ----- -2.672 20.022 0.329 RESID 6 (L): 1.008 -0.277 ----- 0.552 -0.318 -0.473 RESID 7 (C): ----- 0.250 ----- -2.573 19.619 0.471 RESID 8 (R): -0.470 -0.071 ----- -0.087 -0.501 -0.538 RESID 9 (R): -0.164 -0.109 ----- -0.020 0.441 0.368 RESID 10 (G): -0.796 ----- ----- 0.592 ----- 0.315 RESID 11 (V): -0.315 0.048 ----- 0.317 0.227 -0.032 RESID 12 (C): ----- 0.410 ----- -3.189 20.968 0.106 RESID 13 (R): -1.868 -0.108 ----- 0.543 -6.138 -0.495 RESID 14 (C): ----- 0.321 ----- -2.664 19.269 0.308 RESID 15 (I): -0.659 -0.162 ----- -0.028 -0.330 -0.266 RESID 16 (C): ----- -0.023 ----- -2.294 18.491 0.111 RESID 17 (T): -2.201 -0.234 ----- -0.614 -0.116 -0.472 DATA CS_STAT_INFO N RMS: 1.724 ppm Count: 11 Average Difference: 1.201 +/- 1.297 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 17 Average Difference: -0.063 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.659 ppm Count: 16 Average Difference: 0.878 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 12.418 ppm Count: 15 Average Difference: -7.376 +/- 10.340 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 16 Average Difference: 0.041 +/- 0.372 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.455 -2.426 RESID 2 (F): HA 4.898 4.898 4.836 0.062 RESID 2 (F): CA 56.864 56.864 56.621 0.243 RESID 2 (F): CB 40.850 40.850 40.642 0.208 RESID 2 (F): H 7.953 7.953 8.010 -0.057 RESID 3 (C): N 125.277 125.277 127.511 -2.234 RESID 3 (C): HA 5.374 5.374 5.130 0.244 RESID 3 (C): CA 55.415 55.415 57.610 -2.195 RESID 3 (C): CB 47.259 47.259 27.756 19.503 RESID 3 (C): H 8.741 8.741 8.620 0.121 RESID 4 (R): N 122.866 122.866 124.271 -1.405 RESID 4 (R): HA 4.606 4.606 4.548 0.058 RESID 4 (R): CA 55.042 55.042 54.473 0.569 RESID 4 (R): CB 32.493 32.493 33.121 -0.628 RESID 4 (R): H 8.626 8.626 9.023 -0.397 RESID 5 (C): HA 5.489 5.489 5.146 0.343 RESID 5 (C): CA 55.359 55.359 57.874 -2.515 RESID 5 (C): CB 48.035 48.035 27.767 20.268 RESID 5 (C): H 9.070 9.070 8.671 0.399 RESID 6 (L): N 123.254 123.254 122.920 0.334 RESID 6 (L): HA 4.718 4.718 4.946 -0.228 RESID 6 (L): CA 54.396 54.396 53.742 0.654 RESID 6 (L): CB 44.460 44.460 44.452 0.008 RESID 6 (L): H 8.696 8.696 9.045 -0.349 RESID 7 (C): HA 5.571 5.571 5.440 0.131 RESID 7 (C): CA 55.437 55.437 58.168 -2.731 RESID 7 (C): CB 48.035 48.035 28.378 19.657 RESID 7 (C): H 9.111 9.111 8.568 0.543 RESID 8 (R): N 123.295 123.295 124.025 -0.730 RESID 8 (R): HA 4.522 4.522 4.542 -0.020 RESID 8 (R): CA 55.655 55.655 54.651 1.004 RESID 8 (R): CB 32.469 32.469 31.588 0.881 RESID 8 (R): H 8.686 8.686 9.217 -0.531 RESID 9 (R): N 125.074 125.074 125.386 -0.312 RESID 9 (R): HA 3.925 3.925 3.984 -0.059 RESID 9 (R): CA 57.049 57.049 56.682 0.367 RESID 9 (R): CB 28.131 28.131 28.572 -0.441 RESID 9 (R): H 9.570 9.570 9.246 0.324 RESID 10 (G): N 104.449 104.449 102.871 1.578 RESID 10 (G): CA 45.318 45.318 45.122 0.196 RESID 10 (G): H 8.682 8.682 8.118 0.564 RESID 11 (V): N 121.730 121.730 123.924 -2.194 RESID 11 (V): HA 4.301 4.301 4.106 0.195 RESID 11 (V): CA 61.766 61.766 62.884 -1.118 RESID 11 (V): CB 33.509 33.509 31.801 1.708 RESID 11 (V): H 7.807 7.807 7.559 0.248 RESID 12 (C): HA 5.467 5.467 5.003 0.464 RESID 12 (C): CA 55.302 55.302 58.328 -3.026 RESID 12 (C): CB 48.215 48.215 26.520 21.695 RESID 12 (C): H 9.082 9.082 8.949 0.133 RESID 13 (R): N 123.309 123.309 125.673 -2.364 RESID 13 (R): HA 4.691 4.691 4.777 -0.086 RESID 13 (R): CA 55.059 55.059 55.233 -0.174 RESID 13 (R): CB 27.946 27.946 34.384 -6.438 RESID 13 (R): H 8.676 8.676 9.219 -0.543 RESID 14 (C): HA 5.528 5.528 5.252 0.276 RESID 14 (C): CA 55.606 55.606 58.439 -2.833 RESID 14 (C): CB 48.219 48.219 27.768 20.451 RESID 14 (C): H 9.111 9.111 8.865 0.246 RESID 15 (I): N 123.850 123.850 124.539 -0.689 RESID 15 (I): HA 4.409 4.409 4.602 -0.193 RESID 15 (I): CA 60.358 60.358 59.922 0.436 RESID 15 (I): CB 40.460 40.460 41.733 -1.272 RESID 15 (I): H 8.782 8.782 9.205 -0.423 RESID 16 (C): HA 5.598 5.598 5.433 0.165 RESID 16 (C): CA 55.471 55.471 57.587 -2.116 RESID 16 (C): CB 47.821 47.821 28.103 19.718 RESID 16 (C): H 9.138 9.138 8.861 0.277 RESID 17 (T): N 118.568 118.568 121.482 -2.914 RESID 17 (T): HA 4.486 4.486 4.792 -0.306 RESID 17 (T): CA 61.120 61.120 61.832 -0.712 RESID 17 (T): CB 70.385 70.385 71.527 -1.142 RESID 17 (T): H 8.804 8.804 9.220 -0.416 N HA C CA CB H RESID 3 (C): -2.234 0.244 ----- -2.195 19.503 0.121 RESID 4 (R): -1.405 0.058 ----- 0.569 -0.628 -0.397 RESID 5 (C): ----- 0.343 ----- -2.515 20.268 0.399 RESID 6 (L): 0.334 -0.228 ----- 0.654 0.008 -0.349 RESID 7 (C): ----- 0.131 ----- -2.731 19.657 0.543 RESID 8 (R): -0.730 -0.020 ----- 1.004 0.881 -0.531 RESID 9 (R): -0.312 -0.059 ----- 0.367 -0.441 0.324 RESID 10 (G): 1.578 ----- ----- 0.196 ----- 0.564 RESID 11 (V): -2.194 0.195 ----- -1.118 1.708 0.248 RESID 12 (C): ----- 0.464 ----- -3.026 21.695 0.133 RESID 13 (R): -2.364 -0.086 ----- -0.174 -6.438 -0.543 RESID 14 (C): ----- 0.276 ----- -2.833 20.451 0.246 RESID 15 (I): -0.689 -0.193 ----- 0.436 -1.272 -0.423 RESID 16 (C): ----- 0.165 ----- -2.116 19.718 0.277 RESID 17 (T): -2.914 -0.306 ----- -0.712 -1.142 -0.416 DATA CS_STAT_INFO N RMS: 1.795 ppm Count: 11 Average Difference: 1.214 +/- 1.387 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: -0.101 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.663 ppm Count: 16 Average Difference: 0.872 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 12.920 ppm Count: 15 Average Difference: -7.612 +/- 10.806 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 16 Average Difference: -0.009 +/- 0.393 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 122.174 -1.145 RESID 2 (F): HA 4.898 4.898 4.904 -0.006 RESID 2 (F): CA 56.864 56.864 56.462 0.402 RESID 2 (F): CB 40.850 40.850 41.816 -0.966 RESID 2 (F): H 7.953 7.953 7.910 0.043 RESID 3 (C): N 125.277 125.277 125.977 -0.700 RESID 3 (C): HA 5.374 5.374 5.252 0.122 RESID 3 (C): CA 55.415 55.415 57.443 -2.028 RESID 3 (C): CB 47.259 47.259 29.820 17.439 RESID 3 (C): H 8.741 8.741 8.297 0.444 RESID 4 (R): N 122.866 122.866 123.409 -0.543 RESID 4 (R): HA 4.606 4.606 4.536 0.070 RESID 4 (R): CA 55.042 55.042 53.406 1.636 RESID 4 (R): CB 32.493 32.493 31.307 1.186 RESID 4 (R): H 8.626 8.626 8.966 -0.340 RESID 5 (C): HA 5.489 5.489 4.972 0.517 RESID 5 (C): CA 55.359 55.359 58.358 -2.999 RESID 5 (C): CB 48.035 48.035 27.650 20.385 RESID 5 (C): H 9.070 9.070 8.775 0.295 RESID 6 (L): N 123.254 123.254 126.716 -3.462 RESID 6 (L): HA 4.718 4.718 4.863 -0.145 RESID 6 (L): CA 54.396 54.396 54.220 0.176 RESID 6 (L): CB 44.460 44.460 45.797 -1.337 RESID 6 (L): H 8.696 8.696 9.106 -0.410 RESID 7 (C): HA 5.571 5.571 5.396 0.175 RESID 7 (C): CA 55.437 55.437 57.450 -2.013 RESID 7 (C): CB 48.035 48.035 28.893 19.142 RESID 7 (C): H 9.111 9.111 8.481 0.630 RESID 8 (R): N 123.295 123.295 123.307 -0.012 RESID 8 (R): HA 4.522 4.522 4.533 -0.011 RESID 8 (R): CA 55.655 55.655 55.965 -0.310 RESID 8 (R): CB 32.469 32.469 32.374 0.095 RESID 8 (R): H 8.686 8.686 9.198 -0.512 RESID 9 (R): N 125.074 125.074 125.627 -0.553 RESID 9 (R): HA 3.925 3.925 4.023 -0.098 RESID 9 (R): CA 57.049 57.049 56.833 0.216 RESID 9 (R): CB 28.131 28.131 28.139 -0.008 RESID 9 (R): H 9.570 9.570 9.281 0.289 RESID 10 (G): N 104.449 104.449 103.905 0.544 RESID 10 (G): CA 45.318 45.318 44.784 0.534 RESID 10 (G): H 8.682 8.682 8.370 0.312 RESID 11 (V): N 121.730 121.730 123.345 -1.615 RESID 11 (V): HA 4.301 4.301 4.067 0.234 RESID 11 (V): CA 61.766 61.766 62.298 -0.532 RESID 11 (V): CB 33.509 33.509 32.107 1.402 RESID 11 (V): H 7.807 7.807 7.605 0.202 RESID 12 (C): HA 5.467 5.467 5.090 0.377 RESID 12 (C): CA 55.302 55.302 58.238 -2.936 RESID 12 (C): CB 48.215 48.215 26.733 21.482 RESID 12 (C): H 9.082 9.082 8.959 0.123 RESID 13 (R): N 123.309 123.309 125.366 -2.057 RESID 13 (R): HA 4.691 4.691 4.773 -0.082 RESID 13 (R): CA 55.059 55.059 55.401 -0.342 RESID 13 (R): CB 27.946 27.946 34.639 -6.694 RESID 13 (R): H 8.676 8.676 9.326 -0.650 RESID 14 (C): HA 5.528 5.528 5.069 0.459 RESID 14 (C): CA 55.606 55.606 58.011 -2.405 RESID 14 (C): CB 48.219 48.219 28.406 19.813 RESID 14 (C): H 9.111 9.111 8.821 0.290 RESID 15 (I): N 123.850 123.850 125.862 -2.012 RESID 15 (I): HA 4.409 4.409 4.301 0.108 RESID 15 (I): CA 60.358 60.358 59.387 0.971 RESID 15 (I): CB 40.460 40.460 37.196 3.264 RESID 15 (I): H 8.782 8.782 9.146 -0.364 RESID 16 (C): HA 5.598 5.598 5.441 0.157 RESID 16 (C): CA 55.471 55.471 57.828 -2.357 RESID 16 (C): CB 47.821 47.821 27.727 20.094 RESID 16 (C): H 9.138 9.138 9.011 0.127 RESID 17 (T): N 118.568 118.568 119.265 -0.697 RESID 17 (T): HA 4.486 4.486 4.636 -0.150 RESID 17 (T): CA 61.120 61.120 61.148 -0.028 RESID 17 (T): CB 70.385 70.385 70.623 -0.238 RESID 17 (T): H 8.804 8.804 9.246 -0.442 N HA C CA CB H RESID 3 (C): -0.700 0.122 ----- -2.028 17.439 0.444 RESID 4 (R): -0.543 0.070 ----- 1.636 1.186 -0.340 RESID 5 (C): ----- 0.517 ----- -2.999 20.385 0.295 RESID 6 (L): -3.462 -0.145 ----- 0.176 -1.337 -0.410 RESID 7 (C): ----- 0.175 ----- -2.013 19.142 0.630 RESID 8 (R): -0.012 -0.011 ----- -0.310 0.095 -0.512 RESID 9 (R): -0.553 -0.098 ----- 0.216 -0.008 0.289 RESID 10 (G): 0.544 ----- ----- 0.534 ----- 0.312 RESID 11 (V): -1.615 0.234 ----- -0.532 1.402 0.202 RESID 12 (C): ----- 0.377 ----- -2.936 21.482 0.123 RESID 13 (R): -2.057 -0.082 ----- -0.342 -6.694 -0.650 RESID 14 (C): ----- 0.459 ----- -2.405 19.813 0.290 RESID 15 (I): -2.012 0.108 ----- 0.971 3.264 -0.364 RESID 16 (C): ----- 0.157 ----- -2.357 20.094 0.127 RESID 17 (T): -0.697 -0.150 ----- -0.028 -0.238 -0.442 DATA CS_STAT_INFO N RMS: 1.539 ppm Count: 11 Average Difference: 1.114 +/- 1.114 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 17 Average Difference: -0.141 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.616 ppm Count: 16 Average Difference: 0.751 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 12.664 ppm Count: 15 Average Difference: -7.671 +/- 10.430 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 16 Average Difference: -0.002 +/- 0.393 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 122.291 -1.262 RESID 2 (F): HA 4.898 4.898 4.884 0.014 RESID 2 (F): CA 56.864 56.864 56.633 0.231 RESID 2 (F): CB 40.850 40.850 41.595 -0.745 RESID 2 (F): H 7.953 7.953 7.762 0.191 RESID 3 (C): N 125.277 125.277 127.026 -1.749 RESID 3 (C): HA 5.374 5.374 4.939 0.435 RESID 3 (C): CA 55.415 55.415 57.909 -2.494 RESID 3 (C): CB 47.259 47.259 27.602 19.657 RESID 3 (C): H 8.741 8.741 8.434 0.307 RESID 4 (R): N 122.866 122.866 124.438 -1.572 RESID 4 (R): HA 4.606 4.606 4.646 -0.040 RESID 4 (R): CA 55.042 55.042 54.634 0.408 RESID 4 (R): CB 32.493 32.493 33.206 -0.713 RESID 4 (R): H 8.626 8.626 9.109 -0.483 RESID 5 (C): HA 5.489 5.489 5.147 0.342 RESID 5 (C): CA 55.359 55.359 58.464 -3.105 RESID 5 (C): CB 48.035 48.035 28.124 19.911 RESID 5 (C): H 9.070 9.070 8.724 0.346 RESID 6 (L): N 123.254 123.254 127.173 -3.919 RESID 6 (L): HA 4.718 4.718 4.913 -0.195 RESID 6 (L): CA 54.396 54.396 53.462 0.934 RESID 6 (L): CB 44.460 44.460 44.814 -0.354 RESID 6 (L): H 8.696 8.696 9.304 -0.608 RESID 7 (C): HA 5.571 5.571 5.151 0.420 RESID 7 (C): CA 55.437 55.437 58.127 -2.689 RESID 7 (C): CB 48.035 48.035 28.360 19.675 RESID 7 (C): H 9.111 9.111 8.877 0.234 RESID 8 (R): N 123.295 123.295 124.042 -0.747 RESID 8 (R): HA 4.522 4.522 4.558 -0.036 RESID 8 (R): CA 55.655 55.655 54.866 0.789 RESID 8 (R): CB 32.469 32.469 32.386 0.083 RESID 8 (R): H 8.686 8.686 9.228 -0.542 RESID 9 (R): N 125.074 125.074 125.712 -0.638 RESID 9 (R): HA 3.925 3.925 4.008 -0.083 RESID 9 (R): CA 57.049 57.049 56.695 0.354 RESID 9 (R): CB 28.131 28.131 28.383 -0.251 RESID 9 (R): H 9.570 9.570 9.232 0.338 RESID 10 (G): N 104.449 104.449 102.928 1.521 RESID 10 (G): CA 45.318 45.318 45.166 0.152 RESID 10 (G): H 8.682 8.682 8.222 0.460 RESID 11 (V): N 121.730 121.730 121.342 0.388 RESID 11 (V): HA 4.301 4.301 4.359 -0.058 RESID 11 (V): CA 61.766 61.766 61.314 0.452 RESID 11 (V): CB 33.509 33.509 33.745 -0.236 RESID 11 (V): H 7.807 7.807 7.547 0.260 RESID 12 (C): HA 5.467 5.467 5.051 0.416 RESID 12 (C): CA 55.302 55.302 58.633 -3.331 RESID 12 (C): CB 48.215 48.215 27.521 20.694 RESID 12 (C): H 9.082 9.082 8.912 0.170 RESID 13 (R): N 123.309 123.309 125.146 -1.837 RESID 13 (R): HA 4.691 4.691 4.762 -0.071 RESID 13 (R): CA 55.059 55.059 54.618 0.441 RESID 13 (R): CB 27.946 27.946 32.948 -5.002 RESID 13 (R): H 8.676 8.676 9.202 -0.526 RESID 14 (C): HA 5.528 5.528 5.363 0.165 RESID 14 (C): CA 55.606 55.606 58.331 -2.725 RESID 14 (C): CB 48.219 48.219 28.441 19.778 RESID 14 (C): H 9.111 9.111 8.836 0.275 RESID 15 (I): N 123.850 123.850 125.041 -1.191 RESID 15 (I): HA 4.409 4.409 4.478 -0.069 RESID 15 (I): CA 60.358 60.358 60.254 0.104 RESID 15 (I): CB 40.460 40.460 42.212 -1.752 RESID 15 (I): H 8.782 8.782 9.315 -0.533 RESID 16 (C): HA 5.598 5.598 5.349 0.249 RESID 16 (C): CA 55.471 55.471 57.925 -2.454 RESID 16 (C): CB 47.821 47.821 28.385 19.436 RESID 16 (C): H 9.138 9.138 8.947 0.191 RESID 17 (T): N 118.568 118.568 120.093 -1.525 RESID 17 (T): HA 4.486 4.486 4.664 -0.178 RESID 17 (T): CA 61.120 61.120 61.783 -0.663 RESID 17 (T): CB 70.385 70.385 71.225 -0.840 RESID 17 (T): H 8.804 8.804 9.194 -0.390 N HA C CA CB H RESID 3 (C): -1.749 0.435 ----- -2.494 19.657 0.307 RESID 4 (R): -1.572 -0.040 ----- 0.408 -0.713 -0.483 RESID 5 (C): ----- 0.342 ----- -3.105 19.911 0.346 RESID 6 (L): -3.919 -0.195 ----- 0.934 -0.354 -0.608 RESID 7 (C): ----- 0.420 ----- -2.689 19.675 0.234 RESID 8 (R): -0.747 -0.036 ----- 0.789 0.083 -0.542 RESID 9 (R): -0.638 -0.083 ----- 0.354 -0.251 0.338 RESID 10 (G): 1.521 ----- ----- 0.152 ----- 0.460 RESID 11 (V): 0.388 -0.058 ----- 0.452 -0.236 0.260 RESID 12 (C): ----- 0.416 ----- -3.331 20.694 0.170 RESID 13 (R): -1.837 -0.071 ----- 0.441 -5.002 -0.526 RESID 14 (C): ----- 0.165 ----- -2.725 19.778 0.275 RESID 15 (I): -1.191 -0.069 ----- 0.104 -1.752 -0.533 RESID 16 (C): ----- 0.249 ----- -2.454 19.436 0.191 RESID 17 (T): -1.525 -0.178 ----- -0.663 -0.840 -0.390 DATA CS_STAT_INFO N RMS: 1.733 ppm Count: 11 Average Difference: 1.139 +/- 1.369 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 17 Average Difference: -0.113 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.774 ppm Count: 16 Average Difference: 0.850 +/- 1.608 ppm DATA CS_STAT_INFO CB RMS: 12.642 ppm Count: 15 Average Difference: -7.289 +/- 10.691 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 16 Average Difference: 0.019 +/- 0.404 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 122.617 -1.588 RESID 2 (F): HA 4.898 4.898 4.847 0.051 RESID 2 (F): CA 56.864 56.864 57.094 -0.230 RESID 2 (F): CB 40.850 40.850 41.474 -0.624 RESID 2 (F): H 7.953 7.953 7.797 0.156 RESID 3 (C): N 125.277 125.277 126.626 -1.349 RESID 3 (C): HA 5.374 5.374 5.502 -0.128 RESID 3 (C): CA 55.415 55.415 57.304 -1.889 RESID 3 (C): CB 47.259 47.259 28.319 18.940 RESID 3 (C): H 8.741 8.741 8.401 0.340 RESID 4 (R): N 122.866 122.866 123.116 -0.250 RESID 4 (R): HA 4.606 4.606 4.779 -0.173 RESID 4 (R): CA 55.042 55.042 54.597 0.445 RESID 4 (R): CB 32.493 32.493 34.100 -1.607 RESID 4 (R): H 8.626 8.626 9.280 -0.654 RESID 5 (C): HA 5.489 5.489 5.032 0.457 RESID 5 (C): CA 55.359 55.359 58.214 -2.855 RESID 5 (C): CB 48.035 48.035 27.787 20.248 RESID 5 (C): H 9.070 9.070 8.593 0.477 RESID 6 (L): N 123.254 123.254 125.610 -2.356 RESID 6 (L): HA 4.718 4.718 4.825 -0.107 RESID 6 (L): CA 54.396 54.396 53.458 0.938 RESID 6 (L): CB 44.460 44.460 46.245 -1.786 RESID 6 (L): H 8.696 8.696 9.254 -0.558 RESID 7 (C): HA 5.571 5.571 5.059 0.512 RESID 7 (C): CA 55.437 55.437 58.161 -2.724 RESID 7 (C): CB 48.035 48.035 28.942 19.093 RESID 7 (C): H 9.111 9.111 8.821 0.290 RESID 8 (R): N 123.295 123.295 124.409 -1.114 RESID 8 (R): HA 4.522 4.522 4.552 -0.030 RESID 8 (R): CA 55.655 55.655 55.280 0.375 RESID 8 (R): CB 32.469 32.469 31.812 0.657 RESID 8 (R): H 8.686 8.686 9.259 -0.573 RESID 9 (R): N 125.074 125.074 126.687 -1.613 RESID 9 (R): HA 3.925 3.925 4.013 -0.088 RESID 9 (R): CA 57.049 57.049 56.793 0.256 RESID 9 (R): CB 28.131 28.131 28.180 -0.049 RESID 9 (R): H 9.570 9.570 9.402 0.168 RESID 10 (G): N 104.449 104.449 104.051 0.398 RESID 10 (G): CA 45.318 45.318 44.771 0.547 RESID 10 (G): H 8.682 8.682 8.381 0.301 RESID 11 (V): N 121.730 121.730 122.528 -0.798 RESID 11 (V): HA 4.301 4.301 4.241 0.060 RESID 11 (V): CA 61.766 61.766 61.489 0.277 RESID 11 (V): CB 33.509 33.509 33.203 0.306 RESID 11 (V): H 7.807 7.807 7.665 0.142 RESID 12 (C): HA 5.467 5.467 5.081 0.386 RESID 12 (C): CA 55.302 55.302 58.292 -2.990 RESID 12 (C): CB 48.215 48.215 27.067 21.148 RESID 12 (C): H 9.082 9.082 9.009 0.073 RESID 13 (R): N 123.309 123.309 125.023 -1.714 RESID 13 (R): HA 4.691 4.691 4.774 -0.083 RESID 13 (R): CA 55.059 55.059 55.386 -0.327 RESID 13 (R): CB 27.946 27.946 34.155 -6.209 RESID 13 (R): H 8.676 8.676 9.377 -0.701 RESID 14 (C): HA 5.528 5.528 5.244 0.284 RESID 14 (C): CA 55.606 55.606 58.652 -3.046 RESID 14 (C): CB 48.219 48.219 27.487 20.732 RESID 14 (C): H 9.111 9.111 8.824 0.287 RESID 15 (I): N 123.850 123.850 124.920 -1.070 RESID 15 (I): HA 4.409 4.409 4.583 -0.174 RESID 15 (I): CA 60.358 60.358 59.420 0.938 RESID 15 (I): CB 40.460 40.460 42.386 -1.926 RESID 15 (I): H 8.782 8.782 9.299 -0.517 RESID 16 (C): HA 5.598 5.598 5.560 0.038 RESID 16 (C): CA 55.471 55.471 57.747 -2.276 RESID 16 (C): CB 47.821 47.821 28.239 19.582 RESID 16 (C): H 9.138 9.138 8.896 0.242 RESID 17 (T): N 118.568 118.568 120.028 -1.460 RESID 17 (T): HA 4.486 4.486 4.636 -0.150 RESID 17 (T): CA 61.120 61.120 61.725 -0.605 RESID 17 (T): CB 70.385 70.385 71.417 -1.032 RESID 17 (T): H 8.804 8.804 9.255 -0.451 N HA C CA CB H RESID 3 (C): -1.349 -0.128 ----- -1.889 18.940 0.340 RESID 4 (R): -0.250 -0.173 ----- 0.445 -1.607 -0.654 RESID 5 (C): ----- 0.457 ----- -2.855 20.248 0.477 RESID 6 (L): -2.356 -0.107 ----- 0.938 -1.786 -0.558 RESID 7 (C): ----- 0.512 ----- -2.724 19.093 0.290 RESID 8 (R): -1.114 -0.030 ----- 0.375 0.657 -0.573 RESID 9 (R): -1.613 -0.088 ----- 0.256 -0.049 0.168 RESID 10 (G): 0.398 ----- ----- 0.547 ----- 0.301 RESID 11 (V): -0.798 0.060 ----- 0.277 0.306 0.142 RESID 12 (C): ----- 0.386 ----- -2.990 21.148 0.073 RESID 13 (R): -1.714 -0.083 ----- -0.327 -6.209 -0.701 RESID 14 (C): ----- 0.284 ----- -3.046 20.732 0.287 RESID 15 (I): -1.070 -0.174 ----- 0.938 -1.926 -0.517 RESID 16 (C): ----- 0.038 ----- -2.276 19.582 0.242 RESID 17 (T): -1.460 -0.150 ----- -0.605 -1.032 -0.451 DATA CS_STAT_INFO N RMS: 1.375 ppm Count: 11 Average Difference: 1.174 +/- 0.751 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 17 Average Difference: -0.086 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.688 ppm Count: 16 Average Difference: 0.823 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 12.764 ppm Count: 15 Average Difference: -7.165 +/- 10.934 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 16 Average Difference: 0.061 +/- 0.425 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.542 -2.513 RESID 2 (F): HA 4.898 4.898 4.783 0.115 RESID 2 (F): CA 56.864 56.864 57.464 -0.600 RESID 2 (F): CB 40.850 40.850 40.691 0.159 RESID 2 (F): H 7.953 7.953 7.807 0.146 RESID 3 (C): N 125.277 125.277 127.317 -2.040 RESID 3 (C): HA 5.374 5.374 5.392 -0.018 RESID 3 (C): CA 55.415 55.415 57.489 -2.074 RESID 3 (C): CB 47.259 47.259 28.369 18.890 RESID 3 (C): H 8.741 8.741 8.506 0.235 RESID 4 (R): N 122.866 122.866 123.962 -1.096 RESID 4 (R): HA 4.606 4.606 4.661 -0.055 RESID 4 (R): CA 55.042 55.042 54.682 0.360 RESID 4 (R): CB 32.493 32.493 33.351 -0.858 RESID 4 (R): H 8.626 8.626 9.190 -0.564 RESID 5 (C): HA 5.489 5.489 5.080 0.409 RESID 5 (C): CA 55.359 55.359 58.686 -3.327 RESID 5 (C): CB 48.035 48.035 27.339 20.696 RESID 5 (C): H 9.070 9.070 8.757 0.313 RESID 6 (L): N 123.254 123.254 126.359 -3.105 RESID 6 (L): HA 4.718 4.718 4.758 -0.040 RESID 6 (L): CA 54.396 54.396 53.854 0.542 RESID 6 (L): CB 44.460 44.460 45.485 -1.025 RESID 6 (L): H 8.696 8.696 9.285 -0.589 RESID 7 (C): HA 5.571 5.571 4.936 0.635 RESID 7 (C): CA 55.437 55.437 58.542 -3.105 RESID 7 (C): CB 48.035 48.035 27.614 20.421 RESID 7 (C): H 9.111 9.111 8.838 0.273 RESID 8 (R): N 123.295 123.295 125.251 -1.956 RESID 8 (R): HA 4.522 4.522 4.521 0.001 RESID 8 (R): CA 55.655 55.655 54.592 1.063 RESID 8 (R): CB 32.469 32.469 31.450 1.019 RESID 8 (R): H 8.686 8.686 9.189 -0.503 RESID 9 (R): N 125.074 125.074 127.060 -1.986 RESID 9 (R): HA 3.925 3.925 4.026 -0.101 RESID 9 (R): CA 57.049 57.049 56.736 0.313 RESID 9 (R): CB 28.131 28.131 27.596 0.535 RESID 9 (R): H 9.570 9.570 9.325 0.245 RESID 10 (G): N 104.449 104.449 103.756 0.693 RESID 10 (G): CA 45.318 45.318 44.871 0.447 RESID 10 (G): H 8.682 8.682 8.379 0.303 RESID 11 (V): N 121.730 121.730 122.910 -1.180 RESID 11 (V): HA 4.301 4.301 4.334 -0.033 RESID 11 (V): CA 61.766 61.766 61.034 0.732 RESID 11 (V): CB 33.509 33.509 32.921 0.588 RESID 11 (V): H 7.807 7.807 7.715 0.092 RESID 12 (C): HA 5.467 5.467 4.982 0.484 RESID 12 (C): CA 55.302 55.302 58.440 -3.138 RESID 12 (C): CB 48.215 48.215 27.528 20.687 RESID 12 (C): H 9.082 9.082 8.903 0.179 RESID 13 (R): N 123.309 123.309 124.093 -0.784 RESID 13 (R): HA 4.691 4.691 4.773 -0.082 RESID 13 (R): CA 55.059 55.059 53.682 1.377 RESID 13 (R): CB 27.946 27.946 33.340 -5.394 RESID 13 (R): H 8.676 8.676 9.328 -0.652 RESID 14 (C): HA 5.528 5.528 5.320 0.208 RESID 14 (C): CA 55.606 55.606 58.326 -2.720 RESID 14 (C): CB 48.219 48.219 28.751 19.468 RESID 14 (C): H 9.111 9.111 8.799 0.312 RESID 15 (I): N 123.850 123.850 125.271 -1.421 RESID 15 (I): HA 4.409 4.409 4.425 -0.016 RESID 15 (I): CA 60.358 60.358 60.450 -0.092 RESID 15 (I): CB 40.460 40.460 40.897 -0.437 RESID 15 (I): H 8.782 8.782 9.287 -0.505 RESID 16 (C): HA 5.598 5.598 5.465 0.133 RESID 16 (C): CA 55.471 55.471 57.813 -2.342 RESID 16 (C): CB 47.821 47.821 28.584 19.237 RESID 16 (C): H 9.138 9.138 8.969 0.169 RESID 17 (T): N 118.568 118.568 120.246 -1.678 RESID 17 (T): HA 4.486 4.486 4.652 -0.166 RESID 17 (T): CA 61.120 61.120 61.719 -0.599 RESID 17 (T): CB 70.385 70.385 71.424 -1.039 RESID 17 (T): H 8.804 8.804 9.226 -0.422 N HA C CA CB H RESID 3 (C): -2.040 -0.018 ----- -2.074 18.890 0.235 RESID 4 (R): -1.096 -0.055 ----- 0.360 -0.858 -0.564 RESID 5 (C): ----- 0.409 ----- -3.327 20.696 0.313 RESID 6 (L): -3.105 -0.040 ----- 0.542 -1.025 -0.589 RESID 7 (C): ----- 0.635 ----- -3.105 20.421 0.273 RESID 8 (R): -1.956 0.001 ----- 1.063 1.019 -0.503 RESID 9 (R): -1.986 -0.101 ----- 0.313 0.535 0.245 RESID 10 (G): 0.693 ----- ----- 0.447 ----- 0.303 RESID 11 (V): -1.180 -0.033 ----- 0.732 0.588 0.092 RESID 12 (C): ----- 0.484 ----- -3.138 20.687 0.179 RESID 13 (R): -0.784 -0.082 ----- 1.377 -5.394 -0.652 RESID 14 (C): ----- 0.208 ----- -2.720 19.468 0.312 RESID 15 (I): -1.421 -0.016 ----- -0.092 -0.437 -0.505 RESID 16 (C): ----- 0.133 ----- -2.342 19.237 0.169 RESID 17 (T): -1.678 -0.166 ----- -0.599 -1.039 -0.422 DATA CS_STAT_INFO N RMS: 1.819 ppm Count: 11 Average Difference: 1.551 +/- 0.997 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 17 Average Difference: -0.124 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 16 Average Difference: 0.823 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 12.683 ppm Count: 15 Average Difference: -7.530 +/- 10.565 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 16 Average Difference: 0.061 +/- 0.390 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): N 121.029 121.029 123.836 -2.807 RESID 2 (F): HA 4.898 4.898 4.753 0.145 RESID 2 (F): CA 56.864 56.864 57.234 -0.370 RESID 2 (F): CB 40.850 40.850 40.073 0.777 RESID 2 (F): H 7.953 7.953 7.787 0.166 RESID 3 (C): N 125.277 125.277 128.427 -3.150 RESID 3 (C): HA 5.374 5.374 5.303 0.071 RESID 3 (C): CA 55.415 55.415 58.041 -2.626 RESID 3 (C): CB 47.259 47.259 27.169 20.090 RESID 3 (C): H 8.741 8.741 8.619 0.122 RESID 4 (R): N 122.866 122.866 125.572 -2.706 RESID 4 (R): HA 4.606 4.606 4.706 -0.100 RESID 4 (R): CA 55.042 55.042 54.363 0.679 RESID 4 (R): CB 32.493 32.493 33.685 -1.192 RESID 4 (R): H 8.626 8.626 9.217 -0.591 RESID 5 (C): HA 5.489 5.489 4.922 0.567 RESID 5 (C): CA 55.359 55.359 58.799 -3.440 RESID 5 (C): CB 48.035 48.035 27.097 20.938 RESID 5 (C): H 9.070 9.070 8.852 0.218 RESID 6 (L): N 123.254 123.254 126.848 -3.594 RESID 6 (L): HA 4.718 4.718 4.756 -0.038 RESID 6 (L): CA 54.396 54.396 54.044 0.352 RESID 6 (L): CB 44.460 44.460 46.067 -1.607 RESID 6 (L): H 8.696 8.696 8.940 -0.244 RESID 7 (C): HA 5.571 5.571 5.458 0.113 RESID 7 (C): CA 55.437 55.437 57.763 -2.326 RESID 7 (C): CB 48.035 48.035 28.113 19.922 RESID 7 (C): H 9.111 9.111 8.867 0.244 RESID 8 (R): N 123.295 123.295 124.187 -0.892 RESID 8 (R): HA 4.522 4.522 4.537 -0.015 RESID 8 (R): CA 55.655 55.655 55.972 -0.317 RESID 8 (R): CB 32.469 32.469 32.583 -0.114 RESID 8 (R): H 8.686 8.686 9.183 -0.497 RESID 9 (R): N 125.074 125.074 125.661 -0.587 RESID 9 (R): HA 3.925 3.925 4.038 -0.113 RESID 9 (R): CA 57.049 57.049 56.851 0.198 RESID 9 (R): CB 28.131 28.131 28.286 -0.155 RESID 9 (R): H 9.570 9.570 9.300 0.270 RESID 10 (G): N 104.449 104.449 103.537 0.912 RESID 10 (G): CA 45.318 45.318 44.875 0.443 RESID 10 (G): H 8.682 8.682 8.416 0.266 RESID 11 (V): N 121.730 121.730 122.873 -1.143 RESID 11 (V): HA 4.301 4.301 4.231 0.070 RESID 11 (V): CA 61.766 61.766 62.240 -0.474 RESID 11 (V): CB 33.509 33.509 32.202 1.307 RESID 11 (V): H 7.807 7.807 7.572 0.235 RESID 12 (C): HA 5.467 5.467 4.978 0.489 RESID 12 (C): CA 55.302 55.302 58.243 -2.941 RESID 12 (C): CB 48.215 48.215 26.890 21.325 RESID 12 (C): H 9.082 9.082 9.022 0.060 RESID 13 (R): N 123.309 123.309 125.783 -2.474 RESID 13 (R): HA 4.691 4.691 4.725 -0.034 RESID 13 (R): CA 55.059 55.059 55.754 -0.695 RESID 13 (R): CB 27.946 27.946 34.002 -6.056 RESID 13 (R): H 8.676 8.676 9.048 -0.372 RESID 14 (C): HA 5.528 5.528 5.348 0.180 RESID 14 (C): CA 55.606 55.606 58.574 -2.968 RESID 14 (C): CB 48.219 48.219 27.245 20.974 RESID 14 (C): H 9.111 9.111 8.851 0.261 RESID 15 (I): N 123.850 123.850 124.413 -0.563 RESID 15 (I): HA 4.409 4.409 4.641 -0.232 RESID 15 (I): CA 60.358 60.358 60.316 0.042 RESID 15 (I): CB 40.460 40.460 42.672 -2.212 RESID 15 (I): H 8.782 8.782 9.276 -0.494 RESID 16 (C): HA 5.598 5.598 5.647 -0.049 RESID 16 (C): CA 55.471 55.471 57.716 -2.245 RESID 16 (C): CB 47.821 47.821 28.297 19.524 RESID 16 (C): H 9.138 9.138 8.811 0.327 RESID 17 (T): N 118.568 118.568 120.149 -1.581 RESID 17 (T): HA 4.486 4.486 4.648 -0.162 RESID 17 (T): CA 61.120 61.120 61.911 -0.791 RESID 17 (T): CB 70.385 70.385 71.493 -1.108 RESID 17 (T): H 8.804 8.804 9.177 -0.373 N HA C CA CB H RESID 3 (C): -3.150 0.071 ----- -2.626 20.090 0.122 RESID 4 (R): -2.706 -0.100 ----- 0.679 -1.192 -0.591 RESID 5 (C): ----- 0.567 ----- -3.440 20.938 0.218 RESID 6 (L): -3.594 -0.038 ----- 0.352 -1.607 -0.244 RESID 7 (C): ----- 0.113 ----- -2.326 19.922 0.244 RESID 8 (R): -0.892 -0.015 ----- -0.317 -0.114 -0.497 RESID 9 (R): -0.587 -0.113 ----- 0.198 -0.155 0.270 RESID 10 (G): 0.912 ----- ----- 0.443 ----- 0.266 RESID 11 (V): -1.143 0.070 ----- -0.474 1.307 0.235 RESID 12 (C): ----- 0.489 ----- -2.941 21.325 0.060 RESID 13 (R): -2.474 -0.034 ----- -0.695 -6.056 -0.372 RESID 14 (C): ----- 0.180 ----- -2.968 20.974 0.261 RESID 15 (I): -0.563 -0.232 ----- 0.042 -2.212 -0.494 RESID 16 (C): ----- -0.049 ----- -2.245 19.524 0.327 RESID 17 (T): -1.581 -0.162 ----- -0.791 -1.108 -0.373 DATA CS_STAT_INFO N RMS: 2.137 ppm Count: 11 Average Difference: 1.690 +/- 1.373 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 17 Average Difference: -0.087 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.751 ppm Count: 16 Average Difference: 1.092 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 13.074 ppm Count: 15 Average Difference: -7.494 +/- 11.089 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 16 Average Difference: 0.025 +/- 0.336 ppm