For BMRB entry 26064: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.564 -0.113 RESID 2 (P): CA 64.967 64.967 62.661 2.305 RESID 2 (P): CB 35.296 35.296 32.562 2.734 RESID 3 (C): N 114.059 114.059 115.231 -1.172 RESID 3 (C): HA 5.277 5.277 4.909 0.368 RESID 3 (C): CA 58.401 58.401 57.554 0.847 RESID 3 (C): CB 50.505 50.505 28.613 21.892 RESID 3 (C): H 8.059 8.059 7.983 0.076 RESID 4 (F): N 119.641 119.641 119.949 -0.308 RESID 4 (F): HA 4.900 4.900 4.803 0.097 RESID 4 (F): CA 59.440 59.440 55.260 4.180 RESID 4 (F): CB 43.592 43.592 42.237 1.355 RESID 4 (F): H 9.066 9.066 8.555 0.511 RESID 5 (P): HA 4.442 4.442 4.580 -0.138 RESID 5 (P): CA 66.345 66.345 63.622 2.723 RESID 5 (P): CB 34.602 34.602 30.761 3.841 RESID 6 (M): N 116.907 116.907 121.560 -4.653 RESID 6 (M): HA 4.719 4.719 4.819 -0.100 RESID 6 (M): CA 56.502 56.502 55.253 1.249 RESID 6 (M): CB 36.513 36.513 37.656 -1.143 RESID 6 (M): H 7.776 7.776 8.831 -1.055 RESID 7 (G): N 106.999 106.999 107.659 -0.660 RESID 7 (G): CA 47.542 47.542 44.725 2.817 RESID 7 (G): H 7.698 7.698 8.417 -0.719 RESID 8 (P): HA 4.127 4.127 4.371 -0.244 RESID 8 (P): CA 67.129 67.129 64.878 2.251 RESID 8 (P): CB 33.878 33.878 32.088 1.790 RESID 9 (W): N 114.654 114.654 119.157 -4.503 RESID 9 (W): HA 4.826 4.826 4.681 0.145 RESID 9 (W): CA 58.935 58.935 58.367 0.568 RESID 9 (W): CB 31.551 31.551 30.070 1.481 RESID 9 (W): H 8.039 8.039 8.341 -0.302 RESID 10 (G): N 104.947 104.947 106.255 -1.308 RESID 10 (G): CA 46.277 46.277 44.943 1.334 RESID 10 (G): H 7.372 7.372 7.927 -0.555 RESID 11 (P): HA 4.642 4.642 4.598 0.044 RESID 11 (P): CA 65.758 65.758 63.136 2.622 RESID 11 (P): CB 35.297 35.297 29.962 5.335 RESID 12 (F): N 117.526 117.526 120.909 -3.383 RESID 12 (F): HA 4.910 4.910 4.935 -0.025 RESID 12 (F): CA 57.532 57.532 55.816 1.716 RESID 12 (F): CB 44.256 44.256 41.299 2.957 RESID 12 (F): H 8.446 8.446 7.897 0.549 RESID 13 (C): N 120.208 120.208 121.562 -1.354 RESID 13 (C): HA 5.303 5.303 4.918 0.385 RESID 13 (C): CA 58.189 58.189 57.108 1.081 RESID 13 (C): CB 50.303 50.303 28.860 21.443 RESID 13 (C): H 8.718 8.718 8.726 -0.008 RESID 14 (I): N 124.040 124.040 119.542 4.498 RESID 14 (I): HA 4.370 4.370 4.787 -0.417 RESID 14 (I): CA 60.756 60.756 57.999 2.757 RESID 14 (I): CB 42.474 42.474 38.742 3.732 RESID 14 (I): H 8.358 8.358 8.004 0.354 RESID 15 (P): HA 4.172 4.172 4.406 -0.234 RESID 15 (P): CA 66.354 66.354 63.718 2.635 RESID 15 (P): CB 34.007 34.007 32.125 1.882 N HA C CA CB H RESID 3 (C): -1.172 0.368 ----- 0.847 21.892 0.076 RESID 4 (F): -0.308 0.097 ----- 4.180 1.355 0.511 RESID 5 (P): ----- -0.138 ----- 2.723 3.841 ----- RESID 6 (M): -4.653 -0.100 ----- 1.249 -1.143 -1.055 RESID 7 (G): -0.660 ----- ----- 2.817 ----- -0.719 RESID 8 (P): ----- -0.244 ----- 2.251 1.790 ----- RESID 9 (W): -4.503 0.145 ----- 0.568 1.481 -0.302 RESID 10 (G): -1.308 ----- ----- 1.334 ----- -0.555 RESID 11 (P): ----- 0.044 ----- 2.622 5.335 ----- RESID 12 (F): -3.383 -0.025 ----- 1.716 2.957 0.549 RESID 13 (C): -1.354 0.385 ----- 1.081 21.443 -0.008 RESID 14 (I): 4.498 -0.417 ----- 2.757 3.732 0.354 RESID 15 (P): ----- -0.234 ----- 2.635 1.882 ----- DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 9 Average Difference: 1.427 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 16 Average Difference: -0.079 +/- 0.314 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: 2.285 ppm Count: 14 Average Difference: -2.078 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 9.240 ppm Count: 12 Average Difference: -5.608 +/- 7.670 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 9 Average Difference: 0.128 +/- 0.567 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.566 -0.115 RESID 2 (P): CA 64.967 64.967 62.666 2.301 RESID 2 (P): CB 35.296 35.296 32.565 2.732 RESID 3 (C): N 114.059 114.059 115.234 -1.175 RESID 3 (C): HA 5.277 5.277 4.912 0.365 RESID 3 (C): CA 58.401 58.401 57.558 0.843 RESID 3 (C): CB 50.505 50.505 28.608 21.897 RESID 3 (C): H 8.059 8.059 7.985 0.074 RESID 4 (F): N 119.641 119.641 119.938 -0.297 RESID 4 (F): HA 4.900 4.900 4.801 0.099 RESID 4 (F): CA 59.440 59.440 55.267 4.173 RESID 4 (F): CB 43.592 43.592 42.240 1.352 RESID 4 (F): H 9.066 9.066 8.558 0.508 RESID 5 (P): HA 4.442 4.442 4.574 -0.132 RESID 5 (P): CA 66.345 66.345 63.638 2.707 RESID 5 (P): CB 34.602 34.602 30.765 3.837 RESID 6 (M): N 116.907 116.907 121.495 -4.588 RESID 6 (M): HA 4.719 4.719 4.809 -0.090 RESID 6 (M): CA 56.502 56.502 55.255 1.247 RESID 6 (M): CB 36.513 36.513 37.695 -1.182 RESID 6 (M): H 7.776 7.776 8.844 -1.068 RESID 7 (G): N 106.999 106.999 107.693 -0.694 RESID 7 (G): CA 47.542 47.542 44.729 2.813 RESID 7 (G): H 7.698 7.698 8.415 -0.717 RESID 8 (P): HA 4.127 4.127 4.260 -0.133 RESID 8 (P): CA 67.129 67.129 64.733 2.396 RESID 8 (P): CB 33.878 33.878 31.817 2.061 RESID 9 (W): N 114.654 114.654 118.939 -4.285 RESID 9 (W): HA 4.826 4.826 4.687 0.139 RESID 9 (W): CA 58.935 58.935 57.940 0.995 RESID 9 (W): CB 31.551 31.551 29.911 1.640 RESID 9 (W): H 8.039 8.039 8.249 -0.210 RESID 10 (G): N 104.947 104.947 105.995 -1.048 RESID 10 (G): CA 46.277 46.277 44.931 1.347 RESID 10 (G): H 7.372 7.372 7.953 -0.581 RESID 11 (P): HA 4.642 4.642 4.590 0.052 RESID 11 (P): CA 65.758 65.758 63.118 2.639 RESID 11 (P): CB 35.297 35.297 29.934 5.363 RESID 12 (F): N 117.526 117.526 120.899 -3.373 RESID 12 (F): HA 4.910 4.910 4.944 -0.034 RESID 12 (F): CA 57.532 57.532 55.828 1.704 RESID 12 (F): CB 44.256 44.256 41.312 2.944 RESID 12 (F): H 8.446 8.446 7.907 0.539 RESID 13 (C): N 120.208 120.208 121.568 -1.360 RESID 13 (C): HA 5.303 5.303 4.923 0.380 RESID 13 (C): CA 58.189 58.189 57.120 1.069 RESID 13 (C): CB 50.303 50.303 28.863 21.441 RESID 13 (C): H 8.718 8.718 8.737 -0.019 RESID 14 (I): N 124.040 124.040 119.592 4.448 RESID 14 (I): HA 4.370 4.370 4.798 -0.428 RESID 14 (I): CA 60.756 60.756 58.027 2.729 RESID 14 (I): CB 42.474 42.474 38.729 3.745 RESID 14 (I): H 8.358 8.358 8.013 0.345 RESID 15 (P): HA 4.172 4.172 4.413 -0.241 RESID 15 (P): CA 66.354 66.354 63.930 2.424 RESID 15 (P): CB 34.007 34.007 32.190 1.817 N HA C CA CB H RESID 3 (C): -1.175 0.365 ----- 0.843 21.897 0.074 RESID 4 (F): -0.297 0.099 ----- 4.173 1.352 0.508 RESID 5 (P): ----- -0.132 ----- 2.707 3.837 ----- RESID 6 (M): -4.588 -0.090 ----- 1.247 -1.182 -1.068 RESID 7 (G): -0.694 ----- ----- 2.813 ----- -0.717 RESID 8 (P): ----- -0.133 ----- 2.396 2.061 ----- RESID 9 (W): -4.285 0.139 ----- 0.995 1.640 -0.210 RESID 10 (G): -1.048 ----- ----- 1.347 ----- -0.581 RESID 11 (P): ----- 0.052 ----- 2.639 5.363 ----- RESID 12 (F): -3.373 -0.034 ----- 1.704 2.944 0.539 RESID 13 (C): -1.360 0.380 ----- 1.069 21.441 -0.019 RESID 14 (I): 4.448 -0.428 ----- 2.729 3.745 0.345 RESID 15 (P): ----- -0.241 ----- 2.424 1.817 ----- DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 9 Average Difference: 1.375 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 16 Average Difference: -0.087 +/- 0.310 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: 2.285 ppm Count: 14 Average Difference: -2.099 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 9.248 ppm Count: 12 Average Difference: -5.637 +/- 7.657 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 9 Average Difference: 0.126 +/- 0.567 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.563 -0.112 RESID 2 (P): CA 64.967 64.967 62.663 2.304 RESID 2 (P): CB 35.296 35.296 32.561 2.735 RESID 3 (C): N 114.059 114.059 115.236 -1.177 RESID 3 (C): HA 5.277 5.277 4.907 0.370 RESID 3 (C): CA 58.401 58.401 57.557 0.844 RESID 3 (C): CB 50.505 50.505 28.603 21.902 RESID 3 (C): H 8.059 8.059 7.981 0.078 RESID 4 (F): N 119.641 119.641 119.961 -0.320 RESID 4 (F): HA 4.900 4.900 4.804 0.096 RESID 4 (F): CA 59.440 59.440 55.263 4.178 RESID 4 (F): CB 43.592 43.592 42.228 1.364 RESID 4 (F): H 9.066 9.066 8.564 0.502 RESID 5 (P): HA 4.442 4.442 4.587 -0.145 RESID 5 (P): CA 66.345 66.345 63.678 2.667 RESID 5 (P): CB 34.602 34.602 30.841 3.761 RESID 6 (M): N 116.907 116.907 121.959 -5.052 RESID 6 (M): HA 4.719 4.719 4.825 -0.106 RESID 6 (M): CA 56.502 56.502 54.887 1.615 RESID 6 (M): CB 36.513 36.513 37.604 -1.091 RESID 6 (M): H 7.776 7.776 8.907 -1.131 RESID 7 (G): N 106.999 106.999 108.202 -1.203 RESID 7 (G): CA 47.542 47.542 44.802 2.740 RESID 7 (G): H 7.698 7.698 8.421 -0.723 RESID 8 (P): HA 4.127 4.127 4.307 -0.180 RESID 8 (P): CA 67.129 67.129 64.794 2.335 RESID 8 (P): CB 33.878 33.878 31.970 1.908 RESID 9 (W): N 114.654 114.654 119.070 -4.416 RESID 9 (W): HA 4.826 4.826 4.668 0.158 RESID 9 (W): CA 58.935 58.935 58.110 0.825 RESID 9 (W): CB 31.551 31.551 30.082 1.469 RESID 9 (W): H 8.039 8.039 8.298 -0.259 RESID 10 (G): N 104.947 104.947 106.052 -1.105 RESID 10 (G): CA 46.277 46.277 44.937 1.340 RESID 10 (G): H 7.372 7.372 7.935 -0.563 RESID 11 (P): HA 4.642 4.642 4.592 0.050 RESID 11 (P): CA 65.758 65.758 63.122 2.636 RESID 11 (P): CB 35.297 35.297 29.950 5.347 RESID 12 (F): N 117.526 117.526 120.903 -3.377 RESID 12 (F): HA 4.910 4.910 4.938 -0.028 RESID 12 (F): CA 57.532 57.532 55.825 1.707 RESID 12 (F): CB 44.256 44.256 41.318 2.938 RESID 12 (F): H 8.446 8.446 7.899 0.547 RESID 13 (C): N 120.208 120.208 121.520 -1.312 RESID 13 (C): HA 5.303 5.303 4.922 0.381 RESID 13 (C): CA 58.189 58.189 57.108 1.081 RESID 13 (C): CB 50.303 50.303 28.898 21.405 RESID 13 (C): H 8.718 8.718 8.730 -0.012 RESID 14 (I): N 124.040 124.040 119.534 4.506 RESID 14 (I): HA 4.370 4.370 4.795 -0.425 RESID 14 (I): CA 60.756 60.756 58.020 2.736 RESID 14 (I): CB 42.474 42.474 38.736 3.738 RESID 14 (I): H 8.358 8.358 8.009 0.349 RESID 15 (P): HA 4.172 4.172 4.413 -0.241 RESID 15 (P): CA 66.354 66.354 63.921 2.433 RESID 15 (P): CB 34.007 34.007 32.192 1.815 N HA C CA CB H RESID 3 (C): -1.177 0.370 ----- 0.844 21.902 0.078 RESID 4 (F): -0.320 0.096 ----- 4.178 1.364 0.502 RESID 5 (P): ----- -0.145 ----- 2.667 3.761 ----- RESID 6 (M): -5.052 -0.106 ----- 1.615 -1.091 -1.131 RESID 7 (G): -1.203 ----- ----- 2.740 ----- -0.723 RESID 8 (P): ----- -0.180 ----- 2.335 1.908 ----- RESID 9 (W): -4.416 0.158 ----- 0.825 1.469 -0.259 RESID 10 (G): -1.105 ----- ----- 1.340 ----- -0.563 RESID 11 (P): ----- 0.050 ----- 2.636 5.347 ----- RESID 12 (F): -3.377 -0.028 ----- 1.707 2.938 0.547 RESID 13 (C): -1.312 0.381 ----- 1.081 21.405 -0.012 RESID 14 (I): 4.506 -0.425 ----- 2.736 3.738 0.349 RESID 15 (P): ----- -0.241 ----- 2.433 1.815 ----- DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 9 Average Difference: 1.495 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 16 Average Difference: -0.083 +/- 0.312 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: 14 Average Difference: -2.103 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 9.232 ppm Count: 12 Average Difference: -5.607 +/- 7.660 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 9 Average Difference: 0.135 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.574 -0.123 RESID 2 (P): CA 64.967 64.967 62.667 2.300 RESID 2 (P): CB 35.296 35.296 32.569 2.727 RESID 3 (C): N 114.059 114.059 115.246 -1.187 RESID 3 (C): HA 5.277 5.277 4.923 0.354 RESID 3 (C): CA 58.401 58.401 57.568 0.833 RESID 3 (C): CB 50.505 50.505 28.606 21.899 RESID 3 (C): H 8.059 8.059 7.991 0.068 RESID 4 (F): N 119.641 119.641 119.958 -0.317 RESID 4 (F): HA 4.900 4.900 4.806 0.094 RESID 4 (F): CA 59.440 59.440 55.266 4.174 RESID 4 (F): CB 43.592 43.592 42.236 1.356 RESID 4 (F): H 9.066 9.066 8.567 0.499 RESID 5 (P): HA 4.442 4.442 4.587 -0.145 RESID 5 (P): CA 66.345 66.345 63.667 2.678 RESID 5 (P): CB 34.602 34.602 30.847 3.755 RESID 6 (M): N 116.907 116.907 122.034 -5.127 RESID 6 (M): HA 4.719 4.719 4.817 -0.098 RESID 6 (M): CA 56.502 56.502 54.864 1.638 RESID 6 (M): CB 36.513 36.513 37.578 -1.065 RESID 6 (M): H 7.776 7.776 8.910 -1.134 RESID 7 (G): N 106.999 106.999 108.181 -1.182 RESID 7 (G): CA 47.542 47.542 44.741 2.801 RESID 7 (G): H 7.698 7.698 8.395 -0.697 RESID 8 (P): HA 4.127 4.127 4.324 -0.197 RESID 8 (P): CA 67.129 67.129 64.850 2.279 RESID 8 (P): CB 33.878 33.878 31.719 2.159 RESID 9 (W): N 114.654 114.654 118.868 -4.214 RESID 9 (W): HA 4.826 4.826 4.751 0.075 RESID 9 (W): CA 58.935 58.935 57.905 1.030 RESID 9 (W): CB 31.551 31.551 29.778 1.773 RESID 9 (W): H 8.039 8.039 8.062 -0.023 RESID 10 (G): N 104.947 104.947 106.815 -1.868 RESID 10 (G): CA 46.277 46.277 45.036 1.240 RESID 10 (G): H 7.372 7.372 7.931 -0.559 RESID 11 (P): HA 4.642 4.642 4.597 0.045 RESID 11 (P): CA 65.758 65.758 63.127 2.631 RESID 11 (P): CB 35.297 35.297 29.935 5.362 RESID 12 (F): N 117.526 117.526 120.930 -3.404 RESID 12 (F): HA 4.910 4.910 5.013 -0.103 RESID 12 (F): CA 57.532 57.532 55.880 1.652 RESID 12 (F): CB 44.256 44.256 41.394 2.862 RESID 12 (F): H 8.446 8.446 7.921 0.525 RESID 13 (C): N 120.208 120.208 121.592 -1.384 RESID 13 (C): HA 5.303 5.303 4.944 0.359 RESID 13 (C): CA 58.189 58.189 57.144 1.045 RESID 13 (C): CB 50.303 50.303 28.898 21.405 RESID 13 (C): H 8.718 8.718 8.791 -0.073 RESID 14 (I): N 124.040 124.040 119.569 4.471 RESID 14 (I): HA 4.370 4.370 4.818 -0.448 RESID 14 (I): CA 60.756 60.756 58.033 2.723 RESID 14 (I): CB 42.474 42.474 38.755 3.719 RESID 14 (I): H 8.358 8.358 8.027 0.331 RESID 15 (P): HA 4.172 4.172 4.446 -0.274 RESID 15 (P): CA 66.354 66.354 63.840 2.514 RESID 15 (P): CB 34.007 34.007 32.109 1.898 N HA C CA CB H RESID 3 (C): -1.187 0.354 ----- 0.833 21.899 0.068 RESID 4 (F): -0.317 0.094 ----- 4.174 1.356 0.499 RESID 5 (P): ----- -0.145 ----- 2.678 3.755 ----- RESID 6 (M): -5.127 -0.098 ----- 1.638 -1.065 -1.134 RESID 7 (G): -1.182 ----- ----- 2.801 ----- -0.697 RESID 8 (P): ----- -0.197 ----- 2.279 2.159 ----- RESID 9 (W): -4.214 0.075 ----- 1.030 1.773 -0.023 RESID 10 (G): -1.868 ----- ----- 1.240 ----- -0.559 RESID 11 (P): ----- 0.045 ----- 2.631 5.362 ----- RESID 12 (F): -3.404 -0.103 ----- 1.652 2.862 0.525 RESID 13 (C): -1.384 0.359 ----- 1.045 21.405 -0.073 RESID 14 (I): 4.471 -0.448 ----- 2.723 3.719 0.331 RESID 15 (P): ----- -0.274 ----- 2.514 1.898 ----- DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 9 Average Difference: 1.579 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 16 Average Difference: -0.072 +/- 0.325 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: 2.289 ppm Count: 14 Average Difference: -2.110 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 9.239 ppm Count: 12 Average Difference: -5.654 +/- 7.632 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 9 Average Difference: 0.118 +/- 0.570 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.575 -0.124 RESID 2 (P): CA 64.967 64.967 62.670 2.297 RESID 2 (P): CB 35.296 35.296 32.565 2.731 RESID 3 (C): N 114.059 114.059 115.239 -1.180 RESID 3 (C): HA 5.277 5.277 4.925 0.352 RESID 3 (C): CA 58.401 58.401 57.564 0.837 RESID 3 (C): CB 50.505 50.505 28.637 21.868 RESID 3 (C): H 8.059 8.059 7.988 0.071 RESID 4 (F): N 119.641 119.641 119.929 -0.288 RESID 4 (F): HA 4.900 4.900 4.785 0.115 RESID 4 (F): CA 59.440 59.440 55.249 4.191 RESID 4 (F): CB 43.592 43.592 42.230 1.362 RESID 4 (F): H 9.066 9.066 8.564 0.502 RESID 5 (P): HA 4.442 4.442 4.502 -0.060 RESID 5 (P): CA 66.345 66.345 63.574 2.771 RESID 5 (P): CB 34.602 34.602 30.707 3.894 RESID 6 (M): N 116.907 116.907 121.488 -4.581 RESID 6 (M): HA 4.719 4.719 4.795 -0.076 RESID 6 (M): CA 56.502 56.502 55.227 1.275 RESID 6 (M): CB 36.513 36.513 37.656 -1.143 RESID 6 (M): H 7.776 7.776 8.797 -1.021 RESID 7 (G): N 106.999 106.999 107.664 -0.665 RESID 7 (G): CA 47.542 47.542 44.717 2.825 RESID 7 (G): H 7.698 7.698 8.409 -0.711 RESID 8 (P): HA 4.127 4.127 4.387 -0.260 RESID 8 (P): CA 67.129 67.129 64.814 2.315 RESID 8 (P): CB 33.878 33.878 32.091 1.787 RESID 9 (W): N 114.654 114.654 120.318 -5.664 RESID 9 (W): HA 4.826 4.826 4.684 0.142 RESID 9 (W): CA 58.935 58.935 58.112 0.823 RESID 9 (W): CB 31.551 31.551 30.560 0.991 RESID 9 (W): H 8.039 8.039 8.241 -0.202 RESID 10 (G): N 104.947 104.947 107.287 -2.340 RESID 10 (G): CA 46.277 46.277 44.802 1.475 RESID 10 (G): H 7.372 7.372 7.826 -0.454 RESID 11 (P): HA 4.642 4.642 4.488 0.154 RESID 11 (P): CA 65.758 65.758 62.924 2.834 RESID 11 (P): CB 35.297 35.297 29.725 5.572 RESID 12 (F): N 117.526 117.526 120.773 -3.247 RESID 12 (F): HA 4.910 4.910 5.130 -0.220 RESID 12 (F): CA 57.532 57.532 55.909 1.623 RESID 12 (F): CB 44.256 44.256 41.500 2.756 RESID 12 (F): H 8.446 8.446 7.899 0.547 RESID 13 (C): N 120.208 120.208 121.610 -1.402 RESID 13 (C): HA 5.303 5.303 4.959 0.344 RESID 13 (C): CA 58.189 58.189 57.148 1.041 RESID 13 (C): CB 50.303 50.303 28.965 21.338 RESID 13 (C): H 8.718 8.718 8.832 -0.114 RESID 14 (I): N 124.040 124.040 119.564 4.476 RESID 14 (I): HA 4.370 4.370 4.817 -0.447 RESID 14 (I): CA 60.756 60.756 58.030 2.726 RESID 14 (I): CB 42.474 42.474 38.755 3.720 RESID 14 (I): H 8.358 8.358 8.032 0.326 RESID 15 (P): HA 4.172 4.172 4.419 -0.247 RESID 15 (P): CA 66.354 66.354 63.791 2.563 RESID 15 (P): CB 34.007 34.007 32.162 1.845 N HA C CA CB H RESID 3 (C): -1.180 0.352 ----- 0.837 21.868 0.071 RESID 4 (F): -0.288 0.115 ----- 4.191 1.362 0.502 RESID 5 (P): ----- -0.060 ----- 2.771 3.894 ----- RESID 6 (M): -4.581 -0.076 ----- 1.275 -1.143 -1.021 RESID 7 (G): -0.665 ----- ----- 2.825 ----- -0.711 RESID 8 (P): ----- -0.260 ----- 2.315 1.787 ----- RESID 9 (W): -5.664 0.142 ----- 0.823 0.991 -0.202 RESID 10 (G): -2.340 ----- ----- 1.475 ----- -0.454 RESID 11 (P): ----- 0.154 ----- 2.834 5.572 ----- RESID 12 (F): -3.247 -0.220 ----- 1.623 2.756 0.547 RESID 13 (C): -1.402 0.344 ----- 1.041 21.338 -0.114 RESID 14 (I): 4.476 -0.447 ----- 2.726 3.720 0.326 RESID 15 (P): ----- -0.247 ----- 2.563 1.845 ----- DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 9 Average Difference: 1.655 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 16 Average Difference: -0.086 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.311 ppm Count: 14 Average Difference: -2.114 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 9.217 ppm Count: 12 Average Difference: -5.560 +/- 7.678 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 9 Average Difference: 0.117 +/- 0.542 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.572 -0.121 RESID 2 (P): CA 64.967 64.967 62.667 2.300 RESID 2 (P): CB 35.296 35.296 32.567 2.729 RESID 3 (C): N 114.059 114.059 115.245 -1.186 RESID 3 (C): HA 5.277 5.277 4.923 0.354 RESID 3 (C): CA 58.401 58.401 57.569 0.833 RESID 3 (C): CB 50.505 50.505 28.604 21.901 RESID 3 (C): H 8.059 8.059 7.990 0.069 RESID 4 (F): N 119.641 119.641 119.972 -0.331 RESID 4 (F): HA 4.900 4.900 4.808 0.092 RESID 4 (F): CA 59.440 59.440 55.262 4.178 RESID 4 (F): CB 43.592 43.592 42.232 1.360 RESID 4 (F): H 9.066 9.066 8.574 0.492 RESID 5 (P): HA 4.442 4.442 4.586 -0.144 RESID 5 (P): CA 66.345 66.345 63.673 2.672 RESID 5 (P): CB 34.602 34.602 30.844 3.758 RESID 6 (M): N 116.907 116.907 122.034 -5.127 RESID 6 (M): HA 4.719 4.719 4.811 -0.092 RESID 6 (M): CA 56.502 56.502 54.855 1.647 RESID 6 (M): CB 36.513 36.513 37.572 -1.059 RESID 6 (M): H 7.776 7.776 8.911 -1.135 RESID 7 (G): N 106.999 106.999 108.145 -1.146 RESID 7 (G): CA 47.542 47.542 44.712 2.830 RESID 7 (G): H 7.698 7.698 8.381 -0.683 RESID 8 (P): HA 4.127 4.127 4.240 -0.113 RESID 8 (P): CA 67.129 67.129 64.755 2.374 RESID 8 (P): CB 33.878 33.878 31.507 2.371 RESID 9 (W): N 114.654 114.654 118.628 -3.974 RESID 9 (W): HA 4.826 4.826 4.757 0.069 RESID 9 (W): CA 58.935 58.935 57.917 1.018 RESID 9 (W): CB 31.551 31.551 29.746 1.805 RESID 9 (W): H 8.039 8.039 7.938 0.101 RESID 10 (G): N 104.947 104.947 106.715 -1.768 RESID 10 (G): CA 46.277 46.277 45.049 1.228 RESID 10 (G): H 7.372 7.372 7.963 -0.591 RESID 11 (P): HA 4.642 4.642 4.601 0.041 RESID 11 (P): CA 65.758 65.758 63.128 2.630 RESID 11 (P): CB 35.297 35.297 29.944 5.353 RESID 12 (F): N 117.526 117.526 120.938 -3.412 RESID 12 (F): HA 4.910 4.910 4.995 -0.085 RESID 12 (F): CA 57.532 57.532 55.880 1.652 RESID 12 (F): CB 44.256 44.256 41.416 2.840 RESID 12 (F): H 8.446 8.446 7.930 0.516 RESID 13 (C): N 120.208 120.208 121.572 -1.364 RESID 13 (C): HA 5.303 5.303 4.943 0.360 RESID 13 (C): CA 58.189 58.189 57.137 1.052 RESID 13 (C): CB 50.303 50.303 28.907 21.396 RESID 13 (C): H 8.718 8.718 8.771 -0.053 RESID 14 (I): N 124.040 124.040 119.565 4.475 RESID 14 (I): HA 4.370 4.370 4.819 -0.449 RESID 14 (I): CA 60.756 60.756 58.028 2.728 RESID 14 (I): CB 42.474 42.474 38.763 3.711 RESID 14 (I): H 8.358 8.358 8.027 0.331 RESID 15 (P): HA 4.172 4.172 4.448 -0.276 RESID 15 (P): CA 66.354 66.354 63.815 2.539 RESID 15 (P): CB 34.007 34.007 32.103 1.904 N HA C CA CB H RESID 3 (C): -1.186 0.354 ----- 0.833 21.901 0.069 RESID 4 (F): -0.331 0.092 ----- 4.178 1.360 0.492 RESID 5 (P): ----- -0.144 ----- 2.672 3.758 ----- RESID 6 (M): -5.127 -0.092 ----- 1.647 -1.059 -1.135 RESID 7 (G): -1.146 ----- ----- 2.830 ----- -0.683 RESID 8 (P): ----- -0.113 ----- 2.374 2.371 ----- RESID 9 (W): -3.974 0.069 ----- 1.018 1.805 0.101 RESID 10 (G): -1.768 ----- ----- 1.228 ----- -0.591 RESID 11 (P): ----- 0.041 ----- 2.630 5.353 ----- RESID 12 (F): -3.412 -0.085 ----- 1.652 2.840 0.516 RESID 13 (C): -1.364 0.360 ----- 1.052 21.396 -0.053 RESID 14 (I): 4.475 -0.449 ----- 2.728 3.711 0.331 RESID 15 (P): ----- -0.276 ----- 2.539 1.904 ----- DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 9 Average Difference: 1.537 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 16 Average Difference: -0.082 +/- 0.326 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: 2.301 ppm Count: 14 Average Difference: -2.120 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 9.242 ppm Count: 12 Average Difference: -5.672 +/- 7.621 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 9 Average Difference: 0.106 +/- 0.574 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.572 -0.121 RESID 2 (P): CA 64.967 64.967 62.668 2.299 RESID 2 (P): CB 35.296 35.296 32.571 2.725 RESID 3 (C): N 114.059 114.059 115.237 -1.178 RESID 3 (C): HA 5.277 5.277 4.922 0.355 RESID 3 (C): CA 58.401 58.401 57.569 0.832 RESID 3 (C): CB 50.505 50.505 28.663 21.842 RESID 3 (C): H 8.059 8.059 7.992 0.067 RESID 4 (F): N 119.641 119.641 119.906 -0.265 RESID 4 (F): HA 4.900 4.900 4.810 0.090 RESID 4 (F): CA 59.440 59.440 55.291 4.149 RESID 4 (F): CB 43.592 43.592 42.249 1.343 RESID 4 (F): H 9.066 9.066 8.587 0.479 RESID 5 (P): HA 4.442 4.442 4.585 -0.143 RESID 5 (P): CA 66.345 66.345 63.635 2.711 RESID 5 (P): CB 34.602 34.602 30.756 3.846 RESID 6 (M): N 116.907 116.907 121.480 -4.573 RESID 6 (M): HA 4.719 4.719 4.815 -0.096 RESID 6 (M): CA 56.502 56.502 55.242 1.260 RESID 6 (M): CB 36.513 36.513 37.677 -1.164 RESID 6 (M): H 7.776 7.776 8.844 -1.068 RESID 7 (G): N 106.999 106.999 107.675 -0.676 RESID 7 (G): CA 47.542 47.542 44.724 2.818 RESID 7 (G): H 7.698 7.698 8.416 -0.718 RESID 8 (P): HA 4.127 4.127 4.376 -0.249 RESID 8 (P): CA 67.129 67.129 64.838 2.291 RESID 8 (P): CB 33.878 33.878 32.084 1.794 RESID 9 (W): N 114.654 114.654 120.262 -5.608 RESID 9 (W): HA 4.826 4.826 4.658 0.168 RESID 9 (W): CA 58.935 58.935 58.017 0.917 RESID 9 (W): CB 31.551 31.551 31.062 0.489 RESID 9 (W): H 8.039 8.039 8.269 -0.230 RESID 10 (G): N 104.947 104.947 107.619 -2.672 RESID 10 (G): CA 46.277 46.277 45.002 1.275 RESID 10 (G): H 7.372 7.372 7.909 -0.537 RESID 11 (P): HA 4.642 4.642 4.639 0.003 RESID 11 (P): CA 65.758 65.758 63.196 2.562 RESID 11 (P): CB 35.297 35.297 30.058 5.239 RESID 12 (F): N 117.526 117.526 120.889 -3.363 RESID 12 (F): HA 4.910 4.910 4.973 -0.063 RESID 12 (F): CA 57.532 57.532 55.856 1.676 RESID 12 (F): CB 44.256 44.256 41.385 2.871 RESID 12 (F): H 8.446 8.446 7.945 0.501 RESID 13 (C): N 120.208 120.208 121.488 -1.280 RESID 13 (C): HA 5.303 5.303 4.936 0.367 RESID 13 (C): CA 58.189 58.189 57.113 1.076 RESID 13 (C): CB 50.303 50.303 28.962 21.341 RESID 13 (C): H 8.718 8.718 8.741 -0.023 RESID 14 (I): N 124.040 124.040 119.517 4.523 RESID 14 (I): HA 4.370 4.370 4.796 -0.426 RESID 14 (I): CA 60.756 60.756 58.019 2.737 RESID 14 (I): CB 42.474 42.474 38.742 3.732 RESID 14 (I): H 8.358 8.358 8.017 0.341 RESID 15 (P): HA 4.172 4.172 4.412 -0.240 RESID 15 (P): CA 66.354 66.354 63.922 2.432 RESID 15 (P): CB 34.007 34.007 32.169 1.838 N HA C CA CB H RESID 3 (C): -1.178 0.355 ----- 0.832 21.842 0.067 RESID 4 (F): -0.265 0.090 ----- 4.149 1.343 0.479 RESID 5 (P): ----- -0.143 ----- 2.711 3.846 ----- RESID 6 (M): -4.573 -0.096 ----- 1.260 -1.164 -1.068 RESID 7 (G): -0.676 ----- ----- 2.818 ----- -0.718 RESID 8 (P): ----- -0.249 ----- 2.291 1.794 ----- RESID 9 (W): -5.608 0.168 ----- 0.917 0.489 -0.230 RESID 10 (G): -2.672 ----- ----- 1.275 ----- -0.537 RESID 11 (P): ----- 0.003 ----- 2.562 5.239 ----- RESID 12 (F): -3.363 -0.063 ----- 1.676 2.871 0.501 RESID 13 (C): -1.280 0.367 ----- 1.076 21.341 -0.023 RESID 14 (I): 4.523 -0.426 ----- 2.737 3.732 0.341 RESID 15 (P): ----- -0.240 ----- 2.432 1.838 ----- DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 9 Average Difference: 1.677 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 16 Average Difference: -0.077 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.263 ppm Count: 14 Average Difference: -2.074 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 9.194 ppm Count: 12 Average Difference: -5.491 +/- 7.702 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 9 Average Difference: 0.132 +/- 0.553 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.569 -0.118 RESID 2 (P): CA 64.967 64.967 62.663 2.304 RESID 2 (P): CB 35.296 35.296 32.567 2.729 RESID 3 (C): N 114.059 114.059 115.240 -1.181 RESID 3 (C): HA 5.277 5.277 4.913 0.364 RESID 3 (C): CA 58.401 58.401 57.562 0.839 RESID 3 (C): CB 50.505 50.505 28.616 21.889 RESID 3 (C): H 8.059 8.059 7.987 0.072 RESID 4 (F): N 119.641 119.641 119.952 -0.311 RESID 4 (F): HA 4.900 4.900 4.804 0.096 RESID 4 (F): CA 59.440 59.440 55.265 4.175 RESID 4 (F): CB 43.592 43.592 42.228 1.364 RESID 4 (F): H 9.066 9.066 8.565 0.501 RESID 5 (P): HA 4.442 4.442 4.586 -0.144 RESID 5 (P): CA 66.345 66.345 63.681 2.663 RESID 5 (P): CB 34.602 34.602 30.840 3.762 RESID 6 (M): N 116.907 116.907 121.959 -5.052 RESID 6 (M): HA 4.719 4.719 4.826 -0.107 RESID 6 (M): CA 56.502 56.502 54.887 1.615 RESID 6 (M): CB 36.513 36.513 37.601 -1.088 RESID 6 (M): H 7.776 7.776 8.905 -1.129 RESID 7 (G): N 106.999 106.999 108.200 -1.201 RESID 7 (G): CA 47.542 47.542 44.793 2.749 RESID 7 (G): H 7.698 7.698 8.420 -0.722 RESID 8 (P): HA 4.127 4.127 4.462 -0.335 RESID 8 (P): CA 67.129 67.129 65.030 2.099 RESID 8 (P): CB 33.878 33.878 32.124 1.754 RESID 9 (W): N 114.654 114.654 119.091 -4.437 RESID 9 (W): HA 4.826 4.826 4.734 0.092 RESID 9 (W): CA 58.935 58.935 58.043 0.892 RESID 9 (W): CB 31.551 31.551 29.733 1.819 RESID 9 (W): H 8.039 8.039 8.316 -0.277 RESID 10 (G): N 104.947 104.947 106.608 -1.661 RESID 10 (G): CA 46.277 46.277 44.976 1.301 RESID 10 (G): H 7.372 7.372 7.930 -0.558 RESID 11 (P): HA 4.642 4.642 4.601 0.041 RESID 11 (P): CA 65.758 65.758 63.143 2.615 RESID 11 (P): CB 35.297 35.297 29.967 5.330 RESID 12 (F): N 117.526 117.526 120.915 -3.389 RESID 12 (F): HA 4.910 4.910 4.974 -0.064 RESID 12 (F): CA 57.532 57.532 55.838 1.694 RESID 12 (F): CB 44.256 44.256 41.302 2.954 RESID 12 (F): H 8.446 8.446 7.903 0.543 RESID 13 (C): N 120.208 120.208 121.522 -1.314 RESID 13 (C): HA 5.303 5.303 4.926 0.377 RESID 13 (C): CA 58.189 58.189 57.111 1.078 RESID 13 (C): CB 50.303 50.303 28.922 21.381 RESID 13 (C): H 8.718 8.718 8.743 -0.025 RESID 14 (I): N 124.040 124.040 119.533 4.507 RESID 14 (I): HA 4.370 4.370 4.781 -0.411 RESID 14 (I): CA 60.756 60.756 58.012 2.744 RESID 14 (I): CB 42.474 42.474 38.723 3.751 RESID 14 (I): H 8.358 8.358 8.007 0.351 RESID 15 (P): HA 4.172 4.172 4.408 -0.236 RESID 15 (P): CA 66.354 66.354 63.896 2.458 RESID 15 (P): CB 34.007 34.007 32.209 1.798 N HA C CA CB H RESID 3 (C): -1.181 0.364 ----- 0.839 21.889 0.072 RESID 4 (F): -0.311 0.096 ----- 4.175 1.364 0.501 RESID 5 (P): ----- -0.144 ----- 2.663 3.762 ----- RESID 6 (M): -5.052 -0.107 ----- 1.615 -1.088 -1.129 RESID 7 (G): -1.201 ----- ----- 2.749 ----- -0.722 RESID 8 (P): ----- -0.335 ----- 2.099 1.754 ----- RESID 9 (W): -4.437 0.092 ----- 0.892 1.819 -0.277 RESID 10 (G): -1.661 ----- ----- 1.301 ----- -0.558 RESID 11 (P): ----- 0.041 ----- 2.615 5.330 ----- RESID 12 (F): -3.389 -0.064 ----- 1.694 2.954 0.543 RESID 13 (C): -1.314 0.377 ----- 1.078 21.381 -0.025 RESID 14 (I): 4.507 -0.411 ----- 2.744 3.751 0.351 RESID 15 (P): ----- -0.236 ----- 2.458 1.798 ----- DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 9 Average Difference: 1.560 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 16 Average Difference: -0.066 +/- 0.321 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: 2.268 ppm Count: 14 Average Difference: -2.088 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 9.228 ppm Count: 12 Average Difference: -5.620 +/- 7.644 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 9 Average Difference: 0.138 +/- 0.579 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.568 -0.117 RESID 2 (P): CA 64.967 64.967 62.666 2.301 RESID 2 (P): CB 35.296 35.296 32.563 2.733 RESID 3 (C): N 114.059 114.059 115.236 -1.177 RESID 3 (C): HA 5.277 5.277 4.914 0.363 RESID 3 (C): CA 58.401 58.401 57.561 0.840 RESID 3 (C): CB 50.505 50.505 28.623 21.882 RESID 3 (C): H 8.059 8.059 7.988 0.071 RESID 4 (F): N 119.641 119.641 119.944 -0.303 RESID 4 (F): HA 4.900 4.900 4.804 0.096 RESID 4 (F): CA 59.440 59.440 55.263 4.177 RESID 4 (F): CB 43.592 43.592 42.235 1.357 RESID 4 (F): H 9.066 9.066 8.559 0.507 RESID 5 (P): HA 4.442 4.442 4.578 -0.136 RESID 5 (P): CA 66.345 66.345 63.628 2.717 RESID 5 (P): CB 34.602 34.602 30.763 3.839 RESID 6 (M): N 116.907 116.907 121.535 -4.628 RESID 6 (M): HA 4.719 4.719 4.817 -0.098 RESID 6 (M): CA 56.502 56.502 55.251 1.252 RESID 6 (M): CB 36.513 36.513 37.672 -1.159 RESID 6 (M): H 7.776 7.776 8.836 -1.060 RESID 7 (G): N 106.999 106.999 107.673 -0.674 RESID 7 (G): CA 47.542 47.542 44.717 2.825 RESID 7 (G): H 7.698 7.698 8.415 -0.717 RESID 8 (P): HA 4.127 4.127 4.457 -0.330 RESID 8 (P): CA 67.129 67.129 65.009 2.120 RESID 8 (P): CB 33.878 33.878 32.115 1.763 RESID 9 (W): N 114.654 114.654 119.142 -4.488 RESID 9 (W): HA 4.826 4.826 4.729 0.097 RESID 9 (W): CA 58.935 58.935 58.097 0.838 RESID 9 (W): CB 31.551 31.551 29.805 1.746 RESID 9 (W): H 8.039 8.039 8.304 -0.265 RESID 10 (G): N 104.947 104.947 106.628 -1.681 RESID 10 (G): CA 46.277 46.277 44.974 1.303 RESID 10 (G): H 7.372 7.372 7.926 -0.554 RESID 11 (P): HA 4.642 4.642 4.603 0.039 RESID 11 (P): CA 65.758 65.758 63.141 2.617 RESID 11 (P): CB 35.297 35.297 29.963 5.333 RESID 12 (F): N 117.526 117.526 120.923 -3.397 RESID 12 (F): HA 4.910 4.910 4.982 -0.072 RESID 12 (F): CA 57.532 57.532 55.839 1.693 RESID 12 (F): CB 44.256 44.256 41.300 2.956 RESID 12 (F): H 8.446 8.446 7.904 0.542 RESID 13 (C): N 120.208 120.208 121.577 -1.369 RESID 13 (C): HA 5.303 5.303 4.926 0.377 RESID 13 (C): CA 58.189 58.189 57.123 1.065 RESID 13 (C): CB 50.303 50.303 28.884 21.419 RESID 13 (C): H 8.718 8.718 8.752 -0.034 RESID 14 (I): N 124.040 124.040 119.554 4.486 RESID 14 (I): HA 4.370 4.370 4.784 -0.414 RESID 14 (I): CA 60.756 60.756 58.003 2.753 RESID 14 (I): CB 42.474 42.474 38.734 3.740 RESID 14 (I): H 8.358 8.358 8.008 0.350 RESID 15 (P): HA 4.172 4.172 4.427 -0.255 RESID 15 (P): CA 66.354 66.354 63.802 2.552 RESID 15 (P): CB 34.007 34.007 32.072 1.935 N HA C CA CB H RESID 3 (C): -1.177 0.363 ----- 0.840 21.882 0.071 RESID 4 (F): -0.303 0.096 ----- 4.177 1.357 0.507 RESID 5 (P): ----- -0.136 ----- 2.717 3.839 ----- RESID 6 (M): -4.628 -0.098 ----- 1.252 -1.159 -1.060 RESID 7 (G): -0.674 ----- ----- 2.825 ----- -0.717 RESID 8 (P): ----- -0.330 ----- 2.120 1.763 ----- RESID 9 (W): -4.488 0.097 ----- 0.838 1.746 -0.265 RESID 10 (G): -1.681 ----- ----- 1.303 ----- -0.554 RESID 11 (P): ----- 0.039 ----- 2.617 5.333 ----- RESID 12 (F): -3.397 -0.072 ----- 1.693 2.956 0.542 RESID 13 (C): -1.369 0.377 ----- 1.065 21.419 -0.034 RESID 14 (I): 4.486 -0.414 ----- 2.753 3.740 0.350 RESID 15 (P): ----- -0.255 ----- 2.552 1.935 ----- DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 9 Average Difference: 1.470 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 16 Average Difference: -0.067 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.271 ppm Count: 14 Average Difference: -2.075 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 9.238 ppm Count: 12 Average Difference: -5.629 +/- 7.651 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 9 Average Difference: 0.129 +/- 0.564 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.582 -0.131 RESID 2 (P): CA 64.967 64.967 62.684 2.283 RESID 2 (P): CB 35.296 35.296 32.577 2.719 RESID 3 (C): N 114.059 114.059 115.230 -1.171 RESID 3 (C): HA 5.277 5.277 4.941 0.336 RESID 3 (C): CA 58.401 58.401 57.569 0.832 RESID 3 (C): CB 50.505 50.505 28.730 21.775 RESID 3 (C): H 8.059 8.059 7.997 0.062 RESID 4 (F): N 119.641 119.641 119.833 -0.192 RESID 4 (F): HA 4.900 4.900 4.794 0.106 RESID 4 (F): CA 59.440 59.440 55.304 4.136 RESID 4 (F): CB 43.592 43.592 42.261 1.331 RESID 4 (F): H 9.066 9.066 8.599 0.467 RESID 5 (P): HA 4.442 4.442 4.535 -0.093 RESID 5 (P): CA 66.345 66.345 63.659 2.686 RESID 5 (P): CB 34.602 34.602 30.795 3.807 RESID 6 (M): N 116.907 116.907 121.811 -4.904 RESID 6 (M): HA 4.719 4.719 4.813 -0.094 RESID 6 (M): CA 56.502 56.502 54.904 1.598 RESID 6 (M): CB 36.513 36.513 37.639 -1.126 RESID 6 (M): H 7.776 7.776 8.886 -1.110 RESID 7 (G): N 106.999 106.999 108.188 -1.189 RESID 7 (G): CA 47.542 47.542 44.807 2.735 RESID 7 (G): H 7.698 7.698 8.424 -0.726 RESID 8 (P): HA 4.127 4.127 4.390 -0.263 RESID 8 (P): CA 67.129 67.129 64.829 2.300 RESID 8 (P): CB 33.878 33.878 32.093 1.785 RESID 9 (W): N 114.654 114.654 120.147 -5.493 RESID 9 (W): HA 4.826 4.826 4.680 0.146 RESID 9 (W): CA 58.935 58.935 58.224 0.711 RESID 9 (W): CB 31.551 31.551 30.500 1.051 RESID 9 (W): H 8.039 8.039 8.248 -0.209 RESID 10 (G): N 104.947 104.947 107.159 -2.212 RESID 10 (G): CA 46.277 46.277 44.846 1.431 RESID 10 (G): H 7.372 7.372 7.850 -0.478 RESID 11 (P): HA 4.642 4.642 4.542 0.100 RESID 11 (P): CA 65.758 65.758 63.025 2.733 RESID 11 (P): CB 35.297 35.297 29.834 5.463 RESID 12 (F): N 117.526 117.526 120.827 -3.301 RESID 12 (F): HA 4.910 4.910 5.113 -0.203 RESID 12 (F): CA 57.532 57.532 55.926 1.606 RESID 12 (F): CB 44.256 44.256 41.501 2.755 RESID 12 (F): H 8.446 8.446 7.931 0.515 RESID 13 (C): N 120.208 120.208 121.429 -1.221 RESID 13 (C): HA 5.303 5.303 4.964 0.339 RESID 13 (C): CA 58.189 58.189 57.184 1.005 RESID 13 (C): CB 50.303 50.303 29.024 21.279 RESID 13 (C): H 8.718 8.718 8.805 -0.087 RESID 14 (I): N 124.040 124.040 119.530 4.510 RESID 14 (I): HA 4.370 4.370 4.807 -0.437 RESID 14 (I): CA 60.756 60.756 58.000 2.756 RESID 14 (I): CB 42.474 42.474 38.790 3.684 RESID 14 (I): H 8.358 8.358 8.012 0.346 RESID 15 (P): HA 4.172 4.172 4.443 -0.271 RESID 15 (P): CA 66.354 66.354 63.808 2.546 RESID 15 (P): CB 34.007 34.007 32.104 1.903 N HA C CA CB H RESID 3 (C): -1.171 0.336 ----- 0.832 21.775 0.062 RESID 4 (F): -0.192 0.106 ----- 4.136 1.331 0.467 RESID 5 (P): ----- -0.093 ----- 2.686 3.807 ----- RESID 6 (M): -4.904 -0.094 ----- 1.598 -1.126 -1.110 RESID 7 (G): -1.189 ----- ----- 2.735 ----- -0.726 RESID 8 (P): ----- -0.263 ----- 2.300 1.785 ----- RESID 9 (W): -5.493 0.146 ----- 0.711 1.051 -0.209 RESID 10 (G): -2.212 ----- ----- 1.431 ----- -0.478 RESID 11 (P): ----- 0.100 ----- 2.733 5.463 ----- RESID 12 (F): -3.301 -0.203 ----- 1.606 2.755 0.515 RESID 13 (C): -1.221 0.339 ----- 1.005 21.279 -0.087 RESID 14 (I): 4.510 -0.437 ----- 2.756 3.684 0.346 RESID 15 (P): ----- -0.271 ----- 2.546 1.903 ----- DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 9 Average Difference: 1.686 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 16 Average Difference: -0.074 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.287 ppm Count: 14 Average Difference: -2.097 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 9.178 ppm Count: 12 Average Difference: -5.535 +/- 7.646 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 9 Average Difference: 0.135 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.568 -0.117 RESID 2 (P): CA 64.967 64.967 62.687 2.280 RESID 2 (P): CB 35.296 35.296 32.471 2.825 RESID 3 (C): N 114.059 114.059 115.251 -1.192 RESID 3 (C): HA 5.277 5.277 4.891 0.386 RESID 3 (C): CA 58.401 58.401 57.582 0.819 RESID 3 (C): CB 50.505 50.505 28.479 22.026 RESID 3 (C): H 8.059 8.059 7.988 0.071 RESID 4 (F): N 119.641 119.641 119.925 -0.284 RESID 4 (F): HA 4.900 4.900 4.787 0.113 RESID 4 (F): CA 59.440 59.440 55.225 4.215 RESID 4 (F): CB 43.592 43.592 42.205 1.387 RESID 4 (F): H 9.066 9.066 8.512 0.554 RESID 5 (P): HA 4.442 4.442 4.569 -0.127 RESID 5 (P): CA 66.345 66.345 63.609 2.736 RESID 5 (P): CB 34.602 34.602 30.765 3.837 RESID 6 (M): N 116.907 116.907 121.511 -4.604 RESID 6 (M): HA 4.719 4.719 4.809 -0.091 RESID 6 (M): CA 56.502 56.502 55.270 1.232 RESID 6 (M): CB 36.513 36.513 37.647 -1.134 RESID 6 (M): H 7.776 7.776 8.827 -1.051 RESID 7 (G): N 106.999 106.999 107.696 -0.697 RESID 7 (G): CA 47.542 47.542 44.741 2.801 RESID 7 (G): H 7.698 7.698 8.420 -0.722 RESID 8 (P): HA 4.127 4.127 4.458 -0.331 RESID 8 (P): CA 67.129 67.129 65.021 2.108 RESID 8 (P): CB 33.878 33.878 32.146 1.732 RESID 9 (W): N 114.654 114.654 119.117 -4.463 RESID 9 (W): HA 4.826 4.826 4.727 0.099 RESID 9 (W): CA 58.935 58.935 58.136 0.799 RESID 9 (W): CB 31.551 31.551 29.779 1.772 RESID 9 (W): H 8.039 8.039 8.350 -0.311 RESID 10 (G): N 104.947 104.947 106.565 -1.618 RESID 10 (G): CA 46.277 46.277 44.967 1.310 RESID 10 (G): H 7.372 7.372 7.940 -0.568 RESID 11 (P): HA 4.642 4.642 4.591 0.051 RESID 11 (P): CA 65.758 65.758 63.120 2.638 RESID 11 (P): CB 35.297 35.297 29.938 5.359 RESID 12 (F): N 117.526 117.526 120.900 -3.374 RESID 12 (F): HA 4.910 4.910 4.958 -0.048 RESID 12 (F): CA 57.532 57.532 55.786 1.746 RESID 12 (F): CB 44.256 44.256 41.184 3.072 RESID 12 (F): H 8.446 8.446 7.890 0.556 RESID 13 (C): N 120.208 120.208 121.966 -1.758 RESID 13 (C): HA 5.303 5.303 4.874 0.429 RESID 13 (C): CA 58.189 58.189 57.171 1.018 RESID 13 (C): CB 50.303 50.303 28.516 21.787 RESID 13 (C): H 8.718 8.718 8.761 -0.043 RESID 14 (I): N 124.040 124.040 120.044 3.996 RESID 14 (I): HA 4.370 4.370 4.786 -0.416 RESID 14 (I): CA 60.756 60.756 58.038 2.718 RESID 14 (I): CB 42.474 42.474 38.654 3.820 RESID 14 (I): H 8.358 8.358 8.002 0.356 RESID 15 (P): HA 4.172 4.172 4.334 -0.162 RESID 15 (P): CA 66.354 66.354 64.528 1.826 RESID 15 (P): CB 34.007 34.007 32.078 1.929 N HA C CA CB H RESID 3 (C): -1.192 0.386 ----- 0.819 22.026 0.071 RESID 4 (F): -0.284 0.113 ----- 4.215 1.387 0.554 RESID 5 (P): ----- -0.127 ----- 2.736 3.837 ----- RESID 6 (M): -4.604 -0.091 ----- 1.232 -1.134 -1.051 RESID 7 (G): -0.697 ----- ----- 2.801 ----- -0.722 RESID 8 (P): ----- -0.331 ----- 2.108 1.732 ----- RESID 9 (W): -4.463 0.099 ----- 0.799 1.772 -0.311 RESID 10 (G): -1.618 ----- ----- 1.310 ----- -0.568 RESID 11 (P): ----- 0.051 ----- 2.638 5.359 ----- RESID 12 (F): -3.374 -0.048 ----- 1.746 3.072 0.556 RESID 13 (C): -1.758 0.429 ----- 1.018 21.787 -0.043 RESID 14 (I): 3.996 -0.416 ----- 2.718 3.820 0.356 RESID 15 (P): ----- -0.162 ----- 1.826 1.929 ----- DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 9 Average Difference: 1.555 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 16 Average Difference: -0.080 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.221 ppm Count: 14 Average Difference: -2.018 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 9.347 ppm Count: 12 Average Difference: -5.701 +/- 7.736 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 9 Average Difference: 0.129 +/- 0.575 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.570 -0.119 RESID 2 (P): CA 64.967 64.967 62.688 2.279 RESID 2 (P): CB 35.296 35.296 32.474 2.822 RESID 3 (C): N 114.059 114.059 115.251 -1.192 RESID 3 (C): HA 5.277 5.277 4.893 0.384 RESID 3 (C): CA 58.401 58.401 57.578 0.823 RESID 3 (C): CB 50.505 50.505 28.472 22.033 RESID 3 (C): H 8.059 8.059 7.990 0.069 RESID 4 (F): N 119.641 119.641 119.945 -0.304 RESID 4 (F): HA 4.900 4.900 4.788 0.112 RESID 4 (F): CA 59.440 59.440 55.218 4.222 RESID 4 (F): CB 43.592 43.592 42.208 1.384 RESID 4 (F): H 9.066 9.066 8.509 0.557 RESID 5 (P): HA 4.442 4.442 4.569 -0.127 RESID 5 (P): CA 66.345 66.345 63.608 2.737 RESID 5 (P): CB 34.602 34.602 30.765 3.837 RESID 6 (M): N 116.907 116.907 121.537 -4.630 RESID 6 (M): HA 4.719 4.719 4.811 -0.092 RESID 6 (M): CA 56.502 56.502 55.271 1.231 RESID 6 (M): CB 36.513 36.513 37.646 -1.133 RESID 6 (M): H 7.776 7.776 8.827 -1.051 RESID 7 (G): N 106.999 106.999 107.695 -0.696 RESID 7 (G): CA 47.542 47.542 44.746 2.796 RESID 7 (G): H 7.698 7.698 8.422 -0.724 RESID 8 (P): HA 4.127 4.127 4.441 -0.314 RESID 8 (P): CA 67.129 67.129 64.989 2.140 RESID 8 (P): CB 33.878 33.878 32.149 1.729 RESID 9 (W): N 114.654 114.654 119.152 -4.498 RESID 9 (W): HA 4.826 4.826 4.714 0.112 RESID 9 (W): CA 58.935 58.935 58.270 0.665 RESID 9 (W): CB 31.551 31.551 29.873 1.678 RESID 9 (W): H 8.039 8.039 8.364 -0.325 RESID 10 (G): N 104.947 104.947 106.486 -1.539 RESID 10 (G): CA 46.277 46.277 44.958 1.319 RESID 10 (G): H 7.372 7.372 7.938 -0.566 RESID 11 (P): HA 4.642 4.642 4.592 0.050 RESID 11 (P): CA 65.758 65.758 63.117 2.641 RESID 11 (P): CB 35.297 35.297 29.944 5.353 RESID 12 (F): N 117.526 117.526 120.916 -3.390 RESID 12 (F): HA 4.910 4.910 4.949 -0.039 RESID 12 (F): CA 57.532 57.532 55.781 1.751 RESID 12 (F): CB 44.256 44.256 41.181 3.075 RESID 12 (F): H 8.446 8.446 7.887 0.559 RESID 13 (C): N 120.208 120.208 121.992 -1.784 RESID 13 (C): HA 5.303 5.303 4.872 0.431 RESID 13 (C): CA 58.189 58.189 57.176 1.013 RESID 13 (C): CB 50.303 50.303 28.503 21.800 RESID 13 (C): H 8.718 8.718 8.757 -0.039 RESID 14 (I): N 124.040 124.040 120.050 3.990 RESID 14 (I): HA 4.370 4.370 4.787 -0.417 RESID 14 (I): CA 60.756 60.756 58.040 2.716 RESID 14 (I): CB 42.474 42.474 38.653 3.821 RESID 14 (I): H 8.358 8.358 8.002 0.356 RESID 15 (P): HA 4.172 4.172 4.337 -0.165 RESID 15 (P): CA 66.354 66.354 64.636 1.718 RESID 15 (P): CB 34.007 34.007 32.079 1.928 N HA C CA CB H RESID 3 (C): -1.192 0.384 ----- 0.823 22.033 0.069 RESID 4 (F): -0.304 0.112 ----- 4.222 1.384 0.557 RESID 5 (P): ----- -0.127 ----- 2.737 3.837 ----- RESID 6 (M): -4.630 -0.092 ----- 1.231 -1.133 -1.051 RESID 7 (G): -0.696 ----- ----- 2.796 ----- -0.724 RESID 8 (P): ----- -0.314 ----- 2.140 1.729 ----- RESID 9 (W): -4.498 0.112 ----- 0.665 1.678 -0.325 RESID 10 (G): -1.539 ----- ----- 1.319 ----- -0.566 RESID 11 (P): ----- 0.050 ----- 2.641 5.353 ----- RESID 12 (F): -3.390 -0.039 ----- 1.751 3.075 0.559 RESID 13 (C): -1.784 0.431 ----- 1.013 21.800 -0.039 RESID 14 (I): 3.990 -0.417 ----- 2.716 3.821 0.356 RESID 15 (P): ----- -0.165 ----- 1.718 1.928 ----- DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 9 Average Difference: 1.560 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 16 Average Difference: -0.081 +/- 0.317 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: 2.215 ppm Count: 14 Average Difference: -2.004 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 9.349 ppm Count: 12 Average Difference: -5.694 +/- 7.745 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 9 Average Difference: 0.129 +/- 0.577 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.565 -0.114 RESID 2 (P): CA 64.967 64.967 62.681 2.286 RESID 2 (P): CB 35.296 35.296 32.470 2.826 RESID 3 (C): N 114.059 114.059 115.258 -1.199 RESID 3 (C): HA 5.277 5.277 4.886 0.391 RESID 3 (C): CA 58.401 58.401 57.579 0.822 RESID 3 (C): CB 50.505 50.505 28.445 22.060 RESID 3 (C): H 8.059 8.059 7.984 0.075 RESID 4 (F): N 119.641 119.641 119.993 -0.352 RESID 4 (F): HA 4.900 4.900 4.788 0.112 RESID 4 (F): CA 59.440 59.440 55.203 4.237 RESID 4 (F): CB 43.592 43.592 42.187 1.405 RESID 4 (F): H 9.066 9.066 8.508 0.558 RESID 5 (P): HA 4.442 4.442 4.569 -0.127 RESID 5 (P): CA 66.345 66.345 63.606 2.739 RESID 5 (P): CB 34.602 34.602 30.764 3.838 RESID 6 (M): N 116.907 116.907 121.517 -4.610 RESID 6 (M): HA 4.719 4.719 4.810 -0.091 RESID 6 (M): CA 56.502 56.502 55.272 1.230 RESID 6 (M): CB 36.513 36.513 37.644 -1.131 RESID 6 (M): H 7.776 7.776 8.827 -1.051 RESID 7 (G): N 106.999 106.999 107.703 -0.704 RESID 7 (G): CA 47.542 47.542 44.752 2.790 RESID 7 (G): H 7.698 7.698 8.423 -0.725 RESID 8 (P): HA 4.127 4.127 4.421 -0.294 RESID 8 (P): CA 67.129 67.129 64.954 2.175 RESID 8 (P): CB 33.878 33.878 32.139 1.739 RESID 9 (W): N 114.654 114.654 119.160 -4.506 RESID 9 (W): HA 4.826 4.826 4.704 0.122 RESID 9 (W): CA 58.935 58.935 58.347 0.588 RESID 9 (W): CB 31.551 31.551 29.944 1.607 RESID 9 (W): H 8.039 8.039 8.367 -0.328 RESID 10 (G): N 104.947 104.947 106.416 -1.469 RESID 10 (G): CA 46.277 46.277 44.952 1.325 RESID 10 (G): H 7.372 7.372 7.938 -0.566 RESID 11 (P): HA 4.642 4.642 4.590 0.052 RESID 11 (P): CA 65.758 65.758 63.116 2.642 RESID 11 (P): CB 35.297 35.297 29.938 5.359 RESID 12 (F): N 117.526 117.526 120.901 -3.375 RESID 12 (F): HA 4.910 4.910 4.939 -0.029 RESID 12 (F): CA 57.532 57.532 55.774 1.758 RESID 12 (F): CB 44.256 44.256 41.176 3.080 RESID 12 (F): H 8.446 8.446 7.883 0.563 RESID 13 (C): N 120.208 120.208 122.009 -1.801 RESID 13 (C): HA 5.303 5.303 4.871 0.432 RESID 13 (C): CA 58.189 58.189 57.169 1.020 RESID 13 (C): CB 50.303 50.303 28.480 21.823 RESID 13 (C): H 8.718 8.718 8.753 -0.035 RESID 14 (I): N 124.040 124.040 120.070 3.970 RESID 14 (I): HA 4.370 4.370 4.788 -0.418 RESID 14 (I): CA 60.756 60.756 58.037 2.719 RESID 14 (I): CB 42.474 42.474 38.658 3.816 RESID 14 (I): H 8.358 8.358 8.000 0.358 RESID 15 (P): HA 4.172 4.172 4.343 -0.171 RESID 15 (P): CA 66.354 66.354 64.683 1.671 RESID 15 (P): CB 34.007 34.007 32.021 1.986 N HA C CA CB H RESID 3 (C): -1.199 0.391 ----- 0.822 22.060 0.075 RESID 4 (F): -0.352 0.112 ----- 4.237 1.405 0.558 RESID 5 (P): ----- -0.127 ----- 2.739 3.838 ----- RESID 6 (M): -4.610 -0.091 ----- 1.230 -1.131 -1.051 RESID 7 (G): -0.704 ----- ----- 2.790 ----- -0.725 RESID 8 (P): ----- -0.294 ----- 2.175 1.739 ----- RESID 9 (W): -4.506 0.122 ----- 0.588 1.607 -0.328 RESID 10 (G): -1.469 ----- ----- 1.325 ----- -0.566 RESID 11 (P): ----- 0.052 ----- 2.642 5.359 ----- RESID 12 (F): -3.375 -0.029 ----- 1.758 3.080 0.563 RESID 13 (C): -1.801 0.432 ----- 1.020 21.823 -0.035 RESID 14 (I): 3.970 -0.418 ----- 2.719 3.816 0.358 RESID 15 (P): ----- -0.171 ----- 1.671 1.986 ----- DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 9 Average Difference: 1.561 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 16 Average Difference: -0.084 +/- 0.316 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: 2.217 ppm Count: 14 Average Difference: -2.000 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 9.359 ppm Count: 12 Average Difference: -5.701 +/- 7.753 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 9 Average Difference: 0.128 +/- 0.578 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.569 -0.118 RESID 2 (P): CA 64.967 64.967 62.689 2.278 RESID 2 (P): CB 35.296 35.296 32.475 2.821 RESID 3 (C): N 114.059 114.059 115.249 -1.190 RESID 3 (C): HA 5.277 5.277 4.894 0.383 RESID 3 (C): CA 58.401 58.401 57.579 0.822 RESID 3 (C): CB 50.505 50.505 28.494 22.011 RESID 3 (C): H 8.059 8.059 7.989 0.070 RESID 4 (F): N 119.641 119.641 119.918 -0.277 RESID 4 (F): HA 4.900 4.900 4.787 0.113 RESID 4 (F): CA 59.440 59.440 55.227 4.213 RESID 4 (F): CB 43.592 43.592 42.215 1.377 RESID 4 (F): H 9.066 9.066 8.515 0.551 RESID 5 (P): HA 4.442 4.442 4.569 -0.127 RESID 5 (P): CA 66.345 66.345 63.608 2.737 RESID 5 (P): CB 34.602 34.602 30.764 3.838 RESID 6 (M): N 116.907 116.907 121.533 -4.626 RESID 6 (M): HA 4.719 4.719 4.811 -0.092 RESID 6 (M): CA 56.502 56.502 55.272 1.230 RESID 6 (M): CB 36.513 36.513 37.638 -1.125 RESID 6 (M): H 7.776 7.776 8.825 -1.049 RESID 7 (G): N 106.999 106.999 107.693 -0.694 RESID 7 (G): CA 47.542 47.542 44.747 2.795 RESID 7 (G): H 7.698 7.698 8.422 -0.724 RESID 8 (P): HA 4.127 4.127 4.441 -0.314 RESID 8 (P): CA 67.129 67.129 64.987 2.142 RESID 8 (P): CB 33.878 33.878 32.151 1.727 RESID 9 (W): N 114.654 114.654 119.138 -4.484 RESID 9 (W): HA 4.826 4.826 4.715 0.111 RESID 9 (W): CA 58.935 58.935 58.259 0.676 RESID 9 (W): CB 31.551 31.551 29.856 1.695 RESID 9 (W): H 8.039 8.039 8.372 -0.333 RESID 10 (G): N 104.947 104.947 106.470 -1.523 RESID 10 (G): CA 46.277 46.277 44.958 1.319 RESID 10 (G): H 7.372 7.372 7.939 -0.567 RESID 11 (P): HA 4.642 4.642 4.591 0.051 RESID 11 (P): CA 65.758 65.758 63.116 2.642 RESID 11 (P): CB 35.297 35.297 29.940 5.357 RESID 12 (F): N 117.526 117.526 120.903 -3.377 RESID 12 (F): HA 4.910 4.910 4.945 -0.035 RESID 12 (F): CA 57.532 57.532 55.781 1.751 RESID 12 (F): CB 44.256 44.256 41.180 3.076 RESID 12 (F): H 8.446 8.446 7.888 0.558 RESID 13 (C): N 120.208 120.208 121.963 -1.755 RESID 13 (C): HA 5.303 5.303 4.873 0.430 RESID 13 (C): CA 58.189 58.189 57.171 1.018 RESID 13 (C): CB 50.303 50.303 28.523 21.780 RESID 13 (C): H 8.718 8.718 8.752 -0.034 RESID 14 (I): N 124.040 124.040 120.058 3.982 RESID 14 (I): HA 4.370 4.370 4.787 -0.417 RESID 14 (I): CA 60.756 60.756 58.050 2.707 RESID 14 (I): CB 42.474 42.474 38.641 3.833 RESID 14 (I): H 8.358 8.358 8.003 0.355 RESID 15 (P): HA 4.172 4.172 4.330 -0.158 RESID 15 (P): CA 66.354 66.354 64.957 1.397 RESID 15 (P): CB 34.007 34.007 32.240 1.767 N HA C CA CB H RESID 3 (C): -1.190 0.383 ----- 0.822 22.011 0.070 RESID 4 (F): -0.277 0.113 ----- 4.213 1.377 0.551 RESID 5 (P): ----- -0.127 ----- 2.737 3.838 ----- RESID 6 (M): -4.626 -0.092 ----- 1.230 -1.125 -1.049 RESID 7 (G): -0.694 ----- ----- 2.795 ----- -0.724 RESID 8 (P): ----- -0.314 ----- 2.142 1.727 ----- RESID 9 (W): -4.484 0.111 ----- 0.676 1.695 -0.333 RESID 10 (G): -1.523 ----- ----- 1.319 ----- -0.567 RESID 11 (P): ----- 0.051 ----- 2.642 5.357 ----- RESID 12 (F): -3.377 -0.035 ----- 1.751 3.076 0.558 RESID 13 (C): -1.755 0.430 ----- 1.018 21.780 -0.034 RESID 14 (I): 3.982 -0.417 ----- 2.707 3.833 0.355 RESID 15 (P): ----- -0.158 ----- 1.397 1.767 ----- DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 9 Average Difference: 1.549 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 16 Average Difference: -0.081 +/- 0.317 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: 2.197 ppm Count: 14 Average Difference: -1.980 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 9.339 ppm Count: 12 Average Difference: -5.680 +/- 7.743 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 9 Average Difference: 0.130 +/- 0.576 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.573 -0.122 RESID 2 (P): CA 64.967 64.967 62.693 2.275 RESID 2 (P): CB 35.296 35.296 32.476 2.820 RESID 3 (C): N 114.059 114.059 115.256 -1.197 RESID 3 (C): HA 5.277 5.277 4.903 0.374 RESID 3 (C): CA 58.401 58.401 57.585 0.816 RESID 3 (C): CB 50.505 50.505 28.501 22.004 RESID 3 (C): H 8.059 8.059 7.993 0.066 RESID 4 (F): N 119.641 119.641 119.946 -0.305 RESID 4 (F): HA 4.900 4.900 4.795 0.105 RESID 4 (F): CA 59.440 59.440 55.231 4.209 RESID 4 (F): CB 43.592 43.592 42.202 1.390 RESID 4 (F): H 9.066 9.066 8.533 0.533 RESID 5 (P): HA 4.442 4.442 4.577 -0.135 RESID 5 (P): CA 66.345 66.345 63.650 2.695 RESID 5 (P): CB 34.602 34.602 30.831 3.771 RESID 6 (M): N 116.907 116.907 122.008 -5.101 RESID 6 (M): HA 4.719 4.719 4.817 -0.098 RESID 6 (M): CA 56.502 56.502 54.853 1.649 RESID 6 (M): CB 36.513 36.513 37.537 -1.024 RESID 6 (M): H 7.776 7.776 8.897 -1.121 RESID 7 (G): N 106.999 106.999 108.222 -1.223 RESID 7 (G): CA 47.542 47.542 44.817 2.725 RESID 7 (G): H 7.698 7.698 8.421 -0.723 RESID 8 (P): HA 4.127 4.127 4.380 -0.253 RESID 8 (P): CA 67.129 67.129 64.855 2.274 RESID 8 (P): CB 33.878 33.878 32.096 1.782 RESID 9 (W): N 114.654 114.654 120.116 -5.462 RESID 9 (W): HA 4.826 4.826 4.655 0.171 RESID 9 (W): CA 58.935 58.935 58.020 0.915 RESID 9 (W): CB 31.551 31.551 31.049 0.502 RESID 9 (W): H 8.039 8.039 8.287 -0.248 RESID 10 (G): N 104.947 104.947 107.415 -2.468 RESID 10 (G): CA 46.277 46.277 44.985 1.292 RESID 10 (G): H 7.372 7.372 7.908 -0.536 RESID 11 (P): HA 4.642 4.642 4.616 0.026 RESID 11 (P): CA 65.758 65.758 63.156 2.602 RESID 11 (P): CB 35.297 35.297 30.004 5.293 RESID 12 (F): N 117.526 117.526 120.904 -3.378 RESID 12 (F): HA 4.910 4.910 4.988 -0.078 RESID 12 (F): CA 57.532 57.532 55.821 1.711 RESID 12 (F): CB 44.256 44.256 41.273 2.983 RESID 12 (F): H 8.446 8.446 7.924 0.522 RESID 13 (C): N 120.208 120.208 121.986 -1.778 RESID 13 (C): HA 5.303 5.303 4.890 0.413 RESID 13 (C): CA 58.189 58.189 57.184 1.004 RESID 13 (C): CB 50.303 50.303 28.544 21.759 RESID 13 (C): H 8.718 8.718 8.780 -0.062 RESID 14 (I): N 124.040 124.040 120.055 3.985 RESID 14 (I): HA 4.370 4.370 4.805 -0.435 RESID 14 (I): CA 60.756 60.756 58.060 2.696 RESID 14 (I): CB 42.474 42.474 38.657 3.817 RESID 14 (I): H 8.358 8.358 8.015 0.343 RESID 15 (P): HA 4.172 4.172 4.436 -0.264 RESID 15 (P): CA 66.354 66.354 64.725 1.629 RESID 15 (P): CB 34.007 34.007 32.191 1.816 N HA C CA CB H RESID 3 (C): -1.197 0.374 ----- 0.816 22.004 0.066 RESID 4 (F): -0.305 0.105 ----- 4.209 1.390 0.533 RESID 5 (P): ----- -0.135 ----- 2.695 3.771 ----- RESID 6 (M): -5.101 -0.098 ----- 1.649 -1.024 -1.121 RESID 7 (G): -1.223 ----- ----- 2.725 ----- -0.723 RESID 8 (P): ----- -0.253 ----- 2.274 1.782 ----- RESID 9 (W): -5.462 0.171 ----- 0.915 0.502 -0.248 RESID 10 (G): -2.468 ----- ----- 1.292 ----- -0.536 RESID 11 (P): ----- 0.026 ----- 2.602 5.293 ----- RESID 12 (F): -3.378 -0.078 ----- 1.711 2.983 0.522 RESID 13 (C): -1.778 0.413 ----- 1.004 21.759 -0.062 RESID 14 (I): 3.985 -0.435 ----- 2.696 3.817 0.343 RESID 15 (P): ----- -0.264 ----- 1.629 1.816 ----- DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 9 Average Difference: 1.881 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 16 Average Difference: -0.080 +/- 0.327 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: 2.224 ppm Count: 14 Average Difference: -2.035 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 9.314 ppm Count: 12 Average Difference: -5.576 +/- 7.792 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 9 Average Difference: 0.136 +/- 0.575 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.563 -0.112 RESID 2 (P): CA 64.967 64.967 62.678 2.289 RESID 2 (P): CB 35.296 35.296 32.472 2.824 RESID 3 (C): N 114.059 114.059 115.256 -1.197 RESID 3 (C): HA 5.277 5.277 4.882 0.395 RESID 3 (C): CA 58.401 58.401 57.575 0.826 RESID 3 (C): CB 50.505 50.505 28.428 22.077 RESID 3 (C): H 8.059 8.059 7.980 0.079 RESID 4 (F): N 119.641 119.641 120.005 -0.364 RESID 4 (F): HA 4.900 4.900 4.790 0.110 RESID 4 (F): CA 59.440 59.440 55.202 4.238 RESID 4 (F): CB 43.592 43.592 42.177 1.415 RESID 4 (F): H 9.066 9.066 8.514 0.552 RESID 5 (P): HA 4.442 4.442 4.580 -0.138 RESID 5 (P): CA 66.345 66.345 63.655 2.690 RESID 5 (P): CB 34.602 34.602 30.839 3.763 RESID 6 (M): N 116.907 116.907 122.007 -5.100 RESID 6 (M): HA 4.719 4.719 4.824 -0.105 RESID 6 (M): CA 56.502 56.502 54.860 1.642 RESID 6 (M): CB 36.513 36.513 37.541 -1.028 RESID 6 (M): H 7.776 7.776 8.894 -1.118 RESID 7 (G): N 106.999 106.999 108.219 -1.220 RESID 7 (G): CA 47.542 47.542 44.818 2.724 RESID 7 (G): H 7.698 7.698 8.423 -0.725 RESID 8 (P): HA 4.127 4.127 4.340 -0.213 RESID 8 (P): CA 67.129 67.129 64.838 2.291 RESID 8 (P): CB 33.878 33.878 32.036 1.842 RESID 9 (W): N 114.654 114.654 119.126 -4.472 RESID 9 (W): HA 4.826 4.826 4.674 0.152 RESID 9 (W): CA 58.935 58.935 58.255 0.680 RESID 9 (W): CB 31.551 31.551 30.079 1.472 RESID 9 (W): H 8.039 8.039 8.330 -0.291 RESID 10 (G): N 104.947 104.947 106.157 -1.210 RESID 10 (G): CA 46.277 46.277 44.938 1.339 RESID 10 (G): H 7.372 7.372 7.939 -0.567 RESID 11 (P): HA 4.642 4.642 4.586 0.056 RESID 11 (P): CA 65.758 65.758 63.108 2.650 RESID 11 (P): CB 35.297 35.297 29.940 5.357 RESID 12 (F): N 117.526 117.526 120.916 -3.390 RESID 12 (F): HA 4.910 4.910 4.929 -0.019 RESID 12 (F): CA 57.532 57.532 55.776 1.756 RESID 12 (F): CB 44.256 44.256 41.209 3.047 RESID 12 (F): H 8.446 8.446 7.880 0.566 RESID 13 (C): N 120.208 120.208 121.955 -1.747 RESID 13 (C): HA 5.303 5.303 4.872 0.431 RESID 13 (C): CA 58.189 58.189 57.163 1.026 RESID 13 (C): CB 50.303 50.303 28.522 21.781 RESID 13 (C): H 8.718 8.718 8.749 -0.031 RESID 14 (I): N 124.040 124.040 120.004 4.036 RESID 14 (I): HA 4.370 4.370 4.796 -0.426 RESID 14 (I): CA 60.756 60.756 58.028 2.728 RESID 14 (I): CB 42.474 42.474 38.678 3.796 RESID 14 (I): H 8.358 8.358 8.002 0.356 RESID 15 (P): HA 4.172 4.172 4.446 -0.274 RESID 15 (P): CA 66.354 66.354 64.555 1.799 RESID 15 (P): CB 34.007 34.007 31.916 2.091 N HA C CA CB H RESID 3 (C): -1.197 0.395 ----- 0.826 22.077 0.079 RESID 4 (F): -0.364 0.110 ----- 4.238 1.415 0.552 RESID 5 (P): ----- -0.138 ----- 2.690 3.763 ----- RESID 6 (M): -5.100 -0.105 ----- 1.642 -1.028 -1.118 RESID 7 (G): -1.220 ----- ----- 2.724 ----- -0.725 RESID 8 (P): ----- -0.213 ----- 2.291 1.842 ----- RESID 9 (W): -4.472 0.152 ----- 0.680 1.472 -0.291 RESID 10 (G): -1.210 ----- ----- 1.339 ----- -0.567 RESID 11 (P): ----- 0.056 ----- 2.650 5.357 ----- RESID 12 (F): -3.390 -0.019 ----- 1.756 3.047 0.566 RESID 13 (C): -1.747 0.431 ----- 1.026 21.781 -0.031 RESID 14 (I): 4.036 -0.426 ----- 2.728 3.796 0.356 RESID 15 (P): ----- -0.274 ----- 1.799 2.091 ----- DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 9 Average Difference: 1.629 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 16 Average Difference: -0.083 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.245 ppm Count: 14 Average Difference: -2.048 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 9.351 ppm Count: 12 Average Difference: -5.703 +/- 7.740 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 9 Average Difference: 0.131 +/- 0.590 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.561 -0.110 RESID 2 (P): CA 64.967 64.967 62.678 2.289 RESID 2 (P): CB 35.296 35.296 32.464 2.832 RESID 3 (C): N 114.059 114.059 115.260 -1.201 RESID 3 (C): HA 5.277 5.277 4.878 0.399 RESID 3 (C): CA 58.401 58.401 57.578 0.823 RESID 3 (C): CB 50.505 50.505 28.431 22.074 RESID 3 (C): H 8.059 8.059 7.977 0.082 RESID 4 (F): N 119.641 119.641 120.035 -0.394 RESID 4 (F): HA 4.900 4.900 4.793 0.107 RESID 4 (F): CA 59.440 59.440 55.196 4.245 RESID 4 (F): CB 43.592 43.592 42.159 1.433 RESID 4 (F): H 9.066 9.066 8.532 0.534 RESID 5 (P): HA 4.442 4.442 4.581 -0.139 RESID 5 (P): CA 66.345 66.345 63.673 2.672 RESID 5 (P): CB 34.602 34.602 30.823 3.779 RESID 6 (M): N 116.907 116.907 121.773 -4.866 RESID 6 (M): HA 4.719 4.719 4.826 -0.107 RESID 6 (M): CA 56.502 56.502 54.895 1.607 RESID 6 (M): CB 36.513 36.513 37.600 -1.087 RESID 6 (M): H 7.776 7.776 8.882 -1.106 RESID 7 (G): N 106.999 106.999 108.168 -1.169 RESID 7 (G): CA 47.542 47.542 44.808 2.734 RESID 7 (G): H 7.698 7.698 8.421 -0.723 RESID 8 (P): HA 4.127 4.127 4.281 -0.154 RESID 8 (P): CA 67.129 67.129 64.756 2.373 RESID 8 (P): CB 33.878 33.878 31.913 1.966 RESID 9 (W): N 114.654 114.654 119.064 -4.410 RESID 9 (W): HA 4.826 4.826 4.661 0.165 RESID 9 (W): CA 58.935 58.935 57.965 0.970 RESID 9 (W): CB 31.551 31.551 30.101 1.450 RESID 9 (W): H 8.039 8.039 8.267 -0.228 RESID 10 (G): N 104.947 104.947 106.001 -1.054 RESID 10 (G): CA 46.277 46.277 44.935 1.341 RESID 10 (G): H 7.372 7.372 7.944 -0.572 RESID 11 (P): HA 4.642 4.642 4.579 0.063 RESID 11 (P): CA 65.758 65.758 63.098 2.660 RESID 11 (P): CB 35.297 35.297 29.930 5.367 RESID 12 (F): N 117.526 117.526 120.891 -3.365 RESID 12 (F): HA 4.910 4.910 4.940 -0.030 RESID 12 (F): CA 57.532 57.532 55.792 1.740 RESID 12 (F): CB 44.256 44.256 41.233 3.023 RESID 12 (F): H 8.446 8.446 7.893 0.553 RESID 13 (C): N 120.208 120.208 121.897 -1.689 RESID 13 (C): HA 5.303 5.303 4.876 0.427 RESID 13 (C): CA 58.189 58.189 57.163 1.026 RESID 13 (C): CB 50.303 50.303 28.563 21.740 RESID 13 (C): H 8.718 8.718 8.757 -0.039 RESID 14 (I): N 124.040 124.040 120.032 4.008 RESID 14 (I): HA 4.370 4.370 4.806 -0.436 RESID 14 (I): CA 60.756 60.756 58.058 2.698 RESID 14 (I): CB 42.474 42.474 38.663 3.811 RESID 14 (I): H 8.358 8.358 8.008 0.350 RESID 15 (P): HA 4.172 4.172 4.440 -0.268 RESID 15 (P): CA 66.354 66.354 64.722 1.632 RESID 15 (P): CB 34.007 34.007 32.220 1.787 N HA C CA CB H RESID 3 (C): -1.201 0.399 ----- 0.823 22.074 0.082 RESID 4 (F): -0.394 0.107 ----- 4.245 1.433 0.534 RESID 5 (P): ----- -0.139 ----- 2.672 3.779 ----- RESID 6 (M): -4.866 -0.107 ----- 1.607 -1.087 -1.106 RESID 7 (G): -1.169 ----- ----- 2.734 ----- -0.723 RESID 8 (P): ----- -0.154 ----- 2.373 1.966 ----- RESID 9 (W): -4.410 0.165 ----- 0.970 1.450 -0.228 RESID 10 (G): -1.054 ----- ----- 1.341 ----- -0.572 RESID 11 (P): ----- 0.063 ----- 2.660 5.367 ----- RESID 12 (F): -3.365 -0.030 ----- 1.740 3.023 0.553 RESID 13 (C): -1.689 0.427 ----- 1.026 21.740 -0.039 RESID 14 (I): 4.008 -0.436 ----- 2.698 3.811 0.350 RESID 15 (P): ----- -0.268 ----- 1.632 1.787 ----- DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 9 Average Difference: 1.571 +/- 2.627 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 16 Average Difference: -0.089 +/- 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: 2.246 ppm Count: 14 Average Difference: -2.058 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 9.341 ppm Count: 12 Average Difference: -5.681 +/- 7.744 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 9 Average Difference: 0.128 +/- 0.581 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.578 -0.127 RESID 2 (P): CA 64.967 64.967 62.689 2.278 RESID 2 (P): CB 35.296 35.296 32.482 2.814 RESID 3 (C): N 114.059 114.059 115.408 -1.349 RESID 3 (C): HA 5.277 5.277 4.926 0.351 RESID 3 (C): CA 58.401 58.401 57.659 0.742 RESID 3 (C): CB 50.505 50.505 28.056 22.449 RESID 3 (C): H 8.059 8.059 8.004 0.055 RESID 4 (F): N 119.641 119.641 120.259 -0.618 RESID 4 (F): HA 4.900 4.900 4.792 0.108 RESID 4 (F): CA 59.440 59.440 55.193 4.247 RESID 4 (F): CB 43.592 43.592 42.162 1.430 RESID 4 (F): H 9.066 9.066 8.509 0.557 RESID 5 (P): HA 4.442 4.442 4.626 -0.184 RESID 5 (P): CA 66.345 66.345 63.598 2.747 RESID 5 (P): CB 34.602 34.602 30.676 3.926 RESID 6 (M): N 116.907 116.907 121.308 -4.401 RESID 6 (M): HA 4.719 4.719 4.856 -0.137 RESID 6 (M): CA 56.502 56.502 55.073 1.429 RESID 6 (M): CB 36.513 36.513 37.538 -1.024 RESID 6 (M): H 7.776 7.776 8.612 -0.836 RESID 7 (G): N 106.999 106.999 107.539 -0.540 RESID 7 (G): CA 47.542 47.542 44.883 2.659 RESID 7 (G): H 7.698 7.698 8.481 -0.783 RESID 8 (P): HA 4.127 4.127 4.370 -0.243 RESID 8 (P): CA 67.129 67.129 64.888 2.241 RESID 8 (P): CB 33.878 33.878 32.058 1.820 RESID 9 (W): N 114.654 114.654 120.286 -5.632 RESID 9 (W): HA 4.826 4.826 4.608 0.218 RESID 9 (W): CA 58.935 58.935 58.412 0.523 RESID 9 (W): CB 31.551 31.551 30.455 1.096 RESID 9 (W): H 8.039 8.039 8.343 -0.304 RESID 10 (G): N 104.947 104.947 107.165 -2.218 RESID 10 (G): CA 46.277 46.277 45.002 1.275 RESID 10 (G): H 7.372 7.372 7.964 -0.592 RESID 11 (P): HA 4.642 4.642 4.567 0.075 RESID 11 (P): CA 65.758 65.758 63.180 2.578 RESID 11 (P): CB 35.297 35.297 30.068 5.229 RESID 12 (F): N 117.526 117.526 120.666 -3.140 RESID 12 (F): HA 4.910 4.910 4.923 -0.013 RESID 12 (F): CA 57.532 57.532 55.546 1.986 RESID 12 (F): CB 44.256 44.256 41.162 3.094 RESID 12 (F): H 8.446 8.446 7.672 0.774 RESID 13 (C): N 120.208 120.208 121.691 -1.483 RESID 13 (C): HA 5.303 5.303 4.895 0.408 RESID 13 (C): CA 58.189 58.189 57.391 0.798 RESID 13 (C): CB 50.303 50.303 28.032 22.271 RESID 13 (C): H 8.718 8.718 8.775 -0.057 RESID 14 (I): N 124.040 124.040 120.260 3.780 RESID 14 (I): HA 4.370 4.370 4.794 -0.424 RESID 14 (I): CA 60.756 60.756 58.046 2.710 RESID 14 (I): CB 42.474 42.474 38.649 3.825 RESID 14 (I): H 8.358 8.358 8.019 0.339 RESID 15 (P): HA 4.172 4.172 4.348 -0.176 RESID 15 (P): CA 66.354 66.354 64.672 1.682 RESID 15 (P): CB 34.007 34.007 32.005 2.002 N HA C CA CB H RESID 3 (C): -1.349 0.351 ----- 0.742 22.449 0.055 RESID 4 (F): -0.618 0.108 ----- 4.247 1.430 0.557 RESID 5 (P): ----- -0.184 ----- 2.747 3.926 ----- RESID 6 (M): -4.401 -0.137 ----- 1.429 -1.024 -0.836 RESID 7 (G): -0.540 ----- ----- 2.659 ----- -0.783 RESID 8 (P): ----- -0.243 ----- 2.241 1.820 ----- RESID 9 (W): -5.632 0.218 ----- 0.523 1.096 -0.304 RESID 10 (G): -2.218 ----- ----- 1.275 ----- -0.592 RESID 11 (P): ----- 0.075 ----- 2.578 5.229 ----- RESID 12 (F): -3.140 -0.013 ----- 1.986 3.094 0.774 RESID 13 (C): -1.483 0.408 ----- 0.798 22.271 -0.057 RESID 14 (I): 3.780 -0.424 ----- 2.710 3.825 0.339 RESID 15 (P): ----- -0.176 ----- 1.682 2.002 ----- DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 9 Average Difference: 1.733 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 16 Average Difference: -0.081 +/- 0.313 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: 2.216 ppm Count: 14 Average Difference: -1.992 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 9.515 ppm Count: 12 Average Difference: -5.744 +/- 7.923 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 9 Average Difference: 0.094 +/- 0.582 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.569 -0.118 RESID 2 (P): CA 64.967 64.967 62.693 2.274 RESID 2 (P): CB 35.296 35.296 32.484 2.812 RESID 3 (C): N 114.059 114.059 115.224 -1.165 RESID 3 (C): HA 5.277 5.277 4.889 0.388 RESID 3 (C): CA 58.401 58.401 57.602 0.799 RESID 3 (C): CB 50.505 50.505 28.616 21.890 RESID 3 (C): H 8.059 8.059 7.990 0.069 RESID 4 (F): N 119.641 119.641 119.810 -0.169 RESID 4 (F): HA 4.900 4.900 4.809 0.091 RESID 4 (F): CA 59.440 59.440 55.261 4.179 RESID 4 (F): CB 43.592 43.592 42.230 1.362 RESID 4 (F): H 9.066 9.066 8.565 0.501 RESID 5 (P): HA 4.442 4.442 4.615 -0.173 RESID 5 (P): CA 66.345 66.345 63.694 2.651 RESID 5 (P): CB 34.602 34.602 30.767 3.835 RESID 6 (M): N 116.907 116.907 121.011 -4.104 RESID 6 (M): HA 4.719 4.719 4.768 -0.049 RESID 6 (M): CA 56.502 56.502 55.270 1.232 RESID 6 (M): CB 36.513 36.513 37.661 -1.148 RESID 6 (M): H 7.776 7.776 8.919 -1.143 RESID 7 (G): N 106.999 106.999 107.472 -0.473 RESID 7 (G): CA 47.542 47.542 44.399 3.143 RESID 7 (G): H 7.698 7.698 8.294 -0.596 RESID 8 (P): HA 4.127 4.127 4.168 -0.041 RESID 8 (P): CA 67.129 67.129 64.397 2.732 RESID 8 (P): CB 33.878 33.878 31.382 2.496 RESID 9 (W): N 114.654 114.654 117.331 -2.677 RESID 9 (W): HA 4.826 4.826 4.917 -0.091 RESID 9 (W): CA 58.935 58.935 57.511 1.424 RESID 9 (W): CB 31.551 31.551 29.811 1.740 RESID 9 (W): H 8.039 8.039 7.182 0.857 RESID 10 (G): N 104.947 104.947 108.240 -3.293 RESID 10 (G): CA 46.277 46.277 45.074 1.203 RESID 10 (G): H 7.372 7.372 7.997 -0.625 RESID 11 (P): HA 4.642 4.642 4.631 0.011 RESID 11 (P): CA 65.758 65.758 63.198 2.560 RESID 11 (P): CB 35.297 35.297 30.062 5.235 RESID 12 (F): N 117.526 117.526 121.102 -3.576 RESID 12 (F): HA 4.910 4.910 4.944 -0.034 RESID 12 (F): CA 57.532 57.532 55.954 1.578 RESID 12 (F): CB 44.256 44.256 41.726 2.530 RESID 12 (F): H 8.446 8.446 7.892 0.554 RESID 13 (C): N 120.208 120.208 121.916 -1.708 RESID 13 (C): HA 5.303 5.303 4.897 0.406 RESID 13 (C): CA 58.189 58.189 57.082 1.107 RESID 13 (C): CB 50.303 50.303 28.903 21.400 RESID 13 (C): H 8.718 8.718 8.761 -0.043 RESID 14 (I): N 124.040 124.040 120.041 3.999 RESID 14 (I): HA 4.370 4.370 4.823 -0.453 RESID 14 (I): CA 60.756 60.756 58.100 2.656 RESID 14 (I): CB 42.474 42.474 38.658 3.816 RESID 14 (I): H 8.358 8.358 8.025 0.333 RESID 15 (P): HA 4.172 4.172 4.344 -0.172 RESID 15 (P): CA 66.354 66.354 64.950 1.405 RESID 15 (P): CB 34.007 34.007 32.273 1.734 N HA C CA CB H RESID 3 (C): -1.165 0.388 ----- 0.799 21.890 0.069 RESID 4 (F): -0.169 0.091 ----- 4.179 1.362 0.501 RESID 5 (P): ----- -0.173 ----- 2.651 3.835 ----- RESID 6 (M): -4.104 -0.049 ----- 1.232 -1.148 -1.143 RESID 7 (G): -0.473 ----- ----- 3.143 ----- -0.596 RESID 8 (P): ----- -0.041 ----- 2.732 2.496 ----- RESID 9 (W): -2.677 -0.091 ----- 1.424 1.740 0.857 RESID 10 (G): -3.293 ----- ----- 1.203 ----- -0.625 RESID 11 (P): ----- 0.011 ----- 2.560 5.235 ----- RESID 12 (F): -3.576 -0.034 ----- 1.578 2.530 0.554 RESID 13 (C): -1.708 0.406 ----- 1.107 21.400 -0.043 RESID 14 (I): 3.999 -0.453 ----- 2.656 3.816 0.333 RESID 15 (P): ----- -0.172 ----- 1.405 1.734 ----- DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 9 Average Difference: 1.463 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 16 Average Difference: -0.105 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.267 ppm Count: 14 Average Difference: -2.067 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 9.236 ppm Count: 12 Average Difference: -5.642 +/- 7.637 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 9 Average Difference: 0.010 +/- 0.658 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.451 4.451 4.589 -0.138 RESID 2 (P): CA 64.967 64.967 62.712 2.255 RESID 2 (P): CB 35.296 35.296 32.574 2.722 RESID 3 (C): N 114.059 114.059 115.069 -1.010 RESID 3 (C): HA 5.277 5.277 4.931 0.346 RESID 3 (C): CA 58.401 58.401 57.500 0.901 RESID 3 (C): CB 50.505 50.505 29.179 21.326 RESID 3 (C): H 8.059 8.059 8.015 0.044 RESID 4 (F): N 119.641 119.641 119.236 0.405 RESID 4 (F): HA 4.900 4.900 4.785 0.115 RESID 4 (F): CA 59.440 59.440 55.428 4.012 RESID 4 (F): CB 43.592 43.592 42.356 1.236 RESID 4 (F): H 9.066 9.066 8.618 0.448 RESID 5 (P): HA 4.442 4.442 4.579 -0.137 RESID 5 (P): CA 66.345 66.345 63.670 2.675 RESID 5 (P): CB 34.602 34.602 30.759 3.843 RESID 6 (M): N 116.907 116.907 121.225 -4.318 RESID 6 (M): HA 4.719 4.719 4.821 -0.102 RESID 6 (M): CA 56.502 56.502 55.231 1.271 RESID 6 (M): CB 36.513 36.513 37.733 -1.220 RESID 6 (M): H 7.776 7.776 8.844 -1.068 RESID 7 (G): N 106.999 106.999 107.719 -0.720 RESID 7 (G): CA 47.542 47.542 44.762 2.780 RESID 7 (G): H 7.698 7.698 8.431 -0.733 RESID 8 (P): HA 4.127 4.127 4.436 -0.309 RESID 8 (P): CA 67.129 67.129 65.055 2.074 RESID 8 (P): CB 33.878 33.878 32.234 1.644 RESID 9 (W): N 114.654 114.654 118.933 -4.279 RESID 9 (W): HA 4.826 4.826 4.666 0.160 RESID 9 (W): CA 58.935 58.935 58.042 0.893 RESID 9 (W): CB 31.551 31.551 30.726 0.825 RESID 9 (W): H 8.039 8.039 8.442 -0.403 RESID 10 (G): N 104.947 104.947 106.421 -1.474 RESID 10 (G): CA 46.277 46.277 45.041 1.236 RESID 10 (G): H 7.372 7.372 7.957 -0.585 RESID 11 (P): HA 4.642 4.642 4.595 0.047 RESID 11 (P): CA 65.758 65.758 63.134 2.624 RESID 11 (P): CB 35.297 35.297 29.991 5.306 RESID 12 (F): N 117.526 117.526 120.837 -3.311 RESID 12 (F): HA 4.910 4.910 4.972 -0.062 RESID 12 (F): CA 57.532 57.532 55.847 1.685 RESID 12 (F): CB 44.256 44.256 41.359 2.897 RESID 12 (F): H 8.446 8.446 7.908 0.538 RESID 13 (C): N 120.208 120.208 121.033 -0.825 RESID 13 (C): HA 5.303 5.303 4.890 0.413 RESID 13 (C): CA 58.189 58.189 57.243 0.946 RESID 13 (C): CB 50.303 50.303 29.083 21.220 RESID 13 (C): H 8.718 8.718 8.725 -0.007 RESID 14 (I): N 124.040 124.040 118.775 5.265 RESID 14 (I): HA 4.370 4.370 4.852 -0.482 RESID 14 (I): CA 60.756 60.756 57.723 3.033 RESID 14 (I): CB 42.474 42.474 38.939 3.535 RESID 14 (I): H 8.358 8.358 8.375 -0.017 RESID 15 (P): HA 4.172 4.172 4.515 -0.343 RESID 15 (P): CA 66.354 66.354 63.428 2.926 RESID 15 (P): CB 34.007 34.007 31.056 2.951 N HA C CA CB H RESID 3 (C): -1.010 0.346 ----- 0.901 21.326 0.044 RESID 4 (F): 0.405 0.115 ----- 4.012 1.236 0.448 RESID 5 (P): ----- -0.137 ----- 2.675 3.843 ----- RESID 6 (M): -4.318 -0.102 ----- 1.271 -1.220 -1.068 RESID 7 (G): -0.720 ----- ----- 2.780 ----- -0.733 RESID 8 (P): ----- -0.309 ----- 2.074 1.644 ----- RESID 9 (W): -4.279 0.160 ----- 0.893 0.825 -0.403 RESID 10 (G): -1.474 ----- ----- 1.236 ----- -0.585 RESID 11 (P): ----- 0.047 ----- 2.624 5.306 ----- RESID 12 (F): -3.311 -0.062 ----- 1.685 2.897 0.538 RESID 13 (C): -0.825 0.413 ----- 0.946 21.220 -0.007 RESID 14 (I): 5.265 -0.482 ----- 3.033 3.535 -0.017 RESID 15 (P): ----- -0.343 ----- 2.926 2.951 ----- DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 9 Average Difference: 1.141 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 16 Average Difference: -0.063 +/- 0.336 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: 2.291 ppm Count: 14 Average Difference: -2.094 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 9.089 ppm Count: 12 Average Difference: -5.524 +/- 7.539 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 9 Average Difference: 0.198 +/- 0.539 ppm