For BMRB entry 18340: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.081 0.003 RESID 131 (E): H 8.553 8.553 8.416 0.137 RESID 132 (A): N 123.300 123.300 121.719 1.581 RESID 132 (A): HA 4.160 4.160 3.958 0.202 RESID 132 (A): CA 53.690 53.690 55.132 -1.442 RESID 132 (A): CB 18.500 18.500 18.525 -0.025 RESID 132 (A): H 8.601 8.601 7.451 1.150 RESID 133 (L): N 120.400 120.400 119.212 1.188 RESID 133 (L): HA 4.213 4.213 3.595 0.618 RESID 133 (L): CA 55.950 55.950 57.670 -1.720 RESID 133 (L): CB 42.020 42.020 40.375 1.645 RESID 133 (L): H 7.984 7.984 7.441 0.543 RESID 134 (K): N 120.700 120.700 119.035 1.665 RESID 134 (K): HA 4.140 4.140 3.950 0.190 RESID 134 (K): CA 57.790 57.790 59.652 -1.862 RESID 134 (K): CB 32.690 32.690 32.289 0.401 RESID 134 (K): H 7.988 7.988 7.422 0.566 RESID 135 (K): N 120.900 120.900 122.532 -1.632 RESID 135 (K): HA 4.122 4.122 3.910 0.212 RESID 135 (K): CA 57.638 57.638 60.151 -2.513 RESID 135 (K): CB 32.860 32.860 31.956 0.904 RESID 135 (K): H 8.405 8.405 7.770 0.635 RESID 136 (A): N 123.900 123.900 124.213 -0.313 RESID 136 (A): HA 4.184 4.184 2.124 2.060 RESID 136 (A): CA 53.210 53.210 54.967 -1.757 RESID 136 (A): CB 18.770 18.770 18.439 0.331 RESID 136 (A): H 8.085 8.085 7.645 0.440 RESID 137 (L): N 120.600 120.600 119.308 1.292 RESID 137 (L): HA 4.244 4.244 3.802 0.442 RESID 137 (L): CA 55.947 55.947 58.506 -2.559 RESID 137 (L): CB 42.238 42.238 41.176 1.062 RESID 137 (L): H 8.191 8.191 7.587 0.604 RESID 138 (R): HA 4.166 4.166 4.112 0.054 RESID 138 (R): H 8.099 8.099 7.577 0.522 RESID 139 (R): HA 4.203 4.203 4.399 -0.196 RESID 139 (R): H 8.163 8.163 8.020 0.143 RESID 140 (H): HA 4.503 4.503 4.538 -0.035 RESID 140 (H): H 8.447 8.447 7.592 0.855 RESID 141 (R): HA 4.167 4.167 4.080 0.087 RESID 141 (R): H 8.320 8.320 8.094 0.226 RESID 142 (F): N 120.300 120.300 118.725 1.575 RESID 142 (F): HA 4.517 4.517 4.369 0.148 RESID 142 (F): CA 58.131 58.131 61.847 -3.716 RESID 142 (F): CB 39.350 39.350 39.233 0.117 RESID 142 (F): H 8.301 8.301 8.118 0.183 RESID 143 (L): N 122.800 122.800 121.106 1.694 RESID 143 (L): HA 4.242 4.242 4.187 0.055 RESID 143 (L): CA 56.093 56.093 57.866 -1.773 RESID 143 (L): CB 42.024 42.024 42.697 -0.673 RESID 143 (L): H 8.270 8.270 7.883 0.387 RESID 144 (W): HA 4.439 4.439 4.531 -0.092 RESID 144 (W): H 8.043 8.043 8.925 -0.882 RESID 145 (Q): N 120.900 120.900 117.013 3.887 RESID 145 (Q): HA 4.090 4.090 4.222 -0.132 RESID 145 (Q): CA 56.491 56.491 57.852 -1.361 RESID 145 (Q): CB 29.260 29.260 28.934 0.326 RESID 145 (Q): H 8.037 8.037 8.397 -0.360 RESID 146 (R): HA 4.080 4.080 4.482 -0.402 RESID 146 (R): H 8.069 8.069 7.774 0.295 RESID 147 (R): HA 4.080 4.080 4.561 -0.481 RESID 147 (R): H 8.069 8.069 7.725 0.344 RESID 148 (Q): N 121.600 121.600 119.919 1.681 RESID 148 (Q): HA 4.075 4.075 4.215 -0.140 RESID 148 (Q): CA 55.961 55.961 58.761 -2.800 RESID 148 (Q): CB 29.310 29.310 27.247 2.063 RESID 148 (Q): H 8.370 8.370 8.570 -0.200 RESID 149 (R): HA 4.061 4.061 3.780 0.281 RESID 149 (R): H 8.195 8.195 8.126 0.069 RESID 150 (A): N 126.000 126.000 119.292 6.708 RESID 150 (A): HA 4.256 4.256 3.718 0.538 RESID 150 (A): CA 52.310 52.310 53.750 -1.440 RESID 150 (A): H 8.380 8.380 8.349 0.031 N HA C CA CB H RESID 132 (A): 1.581 0.202 ----- -1.442 -0.025 1.150 RESID 133 (L): 1.188 0.618 ----- -1.720 1.645 0.543 RESID 134 (K): 1.665 0.190 ----- -1.862 0.401 0.566 RESID 135 (K): -1.632 0.212 ----- -2.513 0.904 0.635 RESID 136 (A): -0.313 2.060 ----- -1.757 0.331 0.440 RESID 137 (L): 1.292 0.442 ----- -2.559 1.062 0.604 RESID 138 (R): ----- 0.054 ----- ----- ----- 0.522 RESID 139 (R): ----- -0.196 ----- ----- ----- 0.143 RESID 140 (H): ----- -0.035 ----- ----- ----- 0.855 RESID 141 (R): ----- 0.087 ----- ----- ----- 0.226 RESID 142 (F): 1.575 0.148 ----- -3.716 0.117 0.183 RESID 143 (L): 1.694 0.055 ----- -1.773 -0.673 0.387 RESID 144 (W): ----- -0.092 ----- ----- ----- -0.882 RESID 145 (Q): 3.887 -0.132 ----- -1.361 0.326 -0.360 RESID 146 (R): ----- -0.402 ----- ----- ----- 0.295 RESID 147 (R): ----- -0.481 ----- ----- ----- 0.344 RESID 148 (Q): 1.681 -0.140 ----- -2.800 2.063 -0.200 RESID 149 (R): ----- 0.281 ----- ----- ----- 0.069 RESID 150 (A): 6.708 0.538 ----- -1.440 ----- 0.031 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 11 Average Difference: -1.757 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 20 Average Difference: -0.171 +/- 0.525 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: 2.199 ppm Count: 11 Average Difference: 2.086 +/- 0.729 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 10 Average Difference: -0.615 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 20 Average Difference: -0.284 +/- 0.442 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.060 0.024 RESID 131 (E): H 8.553 8.553 8.297 0.256 RESID 132 (A): N 123.300 123.300 121.685 1.615 RESID 132 (A): HA 4.160 4.160 4.036 0.124 RESID 132 (A): CA 53.690 53.690 54.679 -0.989 RESID 132 (A): CB 18.500 18.500 18.995 -0.495 RESID 132 (A): H 8.601 8.601 7.340 1.261 RESID 133 (L): N 120.400 120.400 120.199 0.201 RESID 133 (L): HA 4.213 4.213 3.466 0.747 RESID 133 (L): CA 55.950 55.950 59.126 -3.176 RESID 133 (L): CB 42.020 42.020 41.402 0.618 RESID 133 (L): H 7.984 7.984 7.466 0.518 RESID 134 (K): N 120.700 120.700 117.870 2.830 RESID 134 (K): HA 4.140 4.140 3.929 0.211 RESID 134 (K): CA 57.790 57.790 59.357 -1.567 RESID 134 (K): CB 32.690 32.690 32.506 0.184 RESID 134 (K): H 7.988 7.988 7.492 0.496 RESID 135 (K): N 120.900 120.900 119.756 1.144 RESID 135 (K): HA 4.122 4.122 3.895 0.227 RESID 135 (K): CA 57.638 57.638 59.895 -2.257 RESID 135 (K): CB 32.860 32.860 32.215 0.645 RESID 135 (K): H 8.405 8.405 7.742 0.663 RESID 136 (A): N 123.900 123.900 124.765 -0.865 RESID 136 (A): HA 4.184 4.184 1.897 2.287 RESID 136 (A): CA 53.210 53.210 54.483 -1.273 RESID 136 (A): CB 18.770 18.770 18.393 0.377 RESID 136 (A): H 8.085 8.085 7.502 0.583 RESID 137 (L): N 120.600 120.600 118.970 1.630 RESID 137 (L): HA 4.244 4.244 3.713 0.531 RESID 137 (L): CA 55.947 55.947 58.603 -2.656 RESID 137 (L): CB 42.238 42.238 41.089 1.149 RESID 137 (L): H 8.191 8.191 7.490 0.701 RESID 138 (R): HA 4.166 4.166 4.073 0.093 RESID 138 (R): H 8.099 8.099 7.474 0.625 RESID 139 (R): HA 4.203 4.203 4.372 -0.169 RESID 139 (R): H 8.163 8.163 7.947 0.216 RESID 140 (H): HA 4.503 4.503 4.499 0.004 RESID 140 (H): H 8.447 8.447 7.570 0.877 RESID 141 (R): HA 4.167 4.167 4.019 0.148 RESID 141 (R): H 8.320 8.320 7.877 0.443 RESID 142 (F): N 120.300 120.300 118.801 1.499 RESID 142 (F): HA 4.517 4.517 4.372 0.145 RESID 142 (F): CA 58.131 58.131 61.612 -3.482 RESID 142 (F): CB 39.350 39.350 39.238 0.112 RESID 142 (F): H 8.301 8.301 8.104 0.197 RESID 143 (L): N 122.800 122.800 121.095 1.705 RESID 143 (L): HA 4.242 4.242 4.183 0.059 RESID 143 (L): CA 56.093 56.093 57.851 -1.758 RESID 143 (L): CB 42.024 42.024 42.691 -0.667 RESID 143 (L): H 8.270 8.270 7.867 0.403 RESID 144 (W): HA 4.439 4.439 4.498 -0.059 RESID 144 (W): H 8.043 8.043 8.912 -0.869 RESID 145 (Q): N 120.900 120.900 117.008 3.892 RESID 145 (Q): HA 4.090 4.090 4.226 -0.136 RESID 145 (Q): CA 56.491 56.491 57.849 -1.358 RESID 145 (Q): CB 29.260 29.260 28.933 0.327 RESID 145 (Q): H 8.037 8.037 8.393 -0.356 RESID 146 (R): HA 4.080 4.080 4.460 -0.380 RESID 146 (R): H 8.069 8.069 7.783 0.286 RESID 147 (R): HA 4.080 4.080 4.473 -0.393 RESID 147 (R): H 8.069 8.069 7.711 0.358 RESID 148 (Q): N 121.600 121.600 119.360 2.240 RESID 148 (Q): HA 4.075 4.075 4.149 -0.074 RESID 148 (Q): CA 55.961 55.961 58.664 -2.703 RESID 148 (Q): CB 29.310 29.310 27.138 2.172 RESID 148 (Q): H 8.370 8.370 8.533 -0.163 RESID 149 (R): HA 4.061 4.061 3.929 0.132 RESID 149 (R): H 8.195 8.195 8.067 0.128 RESID 150 (A): N 126.000 126.000 119.629 6.371 RESID 150 (A): HA 4.256 4.256 3.772 0.484 RESID 150 (A): CA 52.310 52.310 53.883 -1.573 RESID 150 (A): H 8.380 8.380 8.361 0.019 N HA C CA CB H RESID 132 (A): 1.615 0.124 ----- -0.989 -0.495 1.261 RESID 133 (L): 0.201 0.747 ----- -3.176 0.618 0.518 RESID 134 (K): 2.830 0.211 ----- -1.567 0.184 0.496 RESID 135 (K): 1.144 0.227 ----- -2.257 0.645 0.663 RESID 136 (A): -0.865 2.287 ----- -1.273 0.377 0.583 RESID 137 (L): 1.630 0.531 ----- -2.656 1.149 0.701 RESID 138 (R): ----- 0.093 ----- ----- ----- 0.625 RESID 139 (R): ----- -0.169 ----- ----- ----- 0.216 RESID 140 (H): ----- 0.004 ----- ----- ----- 0.877 RESID 141 (R): ----- 0.148 ----- ----- ----- 0.443 RESID 142 (F): 1.499 0.145 ----- -3.482 0.112 0.197 RESID 143 (L): 1.705 0.059 ----- -1.758 -0.667 0.403 RESID 144 (W): ----- -0.059 ----- ----- ----- -0.869 RESID 145 (Q): 3.892 -0.136 ----- -1.358 0.327 -0.356 RESID 146 (R): ----- -0.380 ----- ----- ----- 0.286 RESID 147 (R): ----- -0.393 ----- ----- ----- 0.358 RESID 148 (Q): 2.240 -0.074 ----- -2.703 2.172 -0.163 RESID 149 (R): ----- 0.132 ----- ----- ----- 0.128 RESID 150 (A): 6.371 0.484 ----- -1.573 ----- 0.019 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 11 Average Difference: -2.024 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.585 ppm Count: 20 Average Difference: -0.200 +/- 0.564 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: 2.218 ppm Count: 11 Average Difference: 2.072 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 10 Average Difference: -0.442 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 20 Average Difference: -0.332 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.068 0.016 RESID 131 (E): H 8.553 8.553 8.310 0.243 RESID 132 (A): N 123.300 123.300 121.575 1.725 RESID 132 (A): HA 4.160 4.160 3.994 0.166 RESID 132 (A): CA 53.690 53.690 54.920 -1.230 RESID 132 (A): CB 18.500 18.500 18.929 -0.429 RESID 132 (A): H 8.601 8.601 7.401 1.200 RESID 133 (L): N 120.400 120.400 118.960 1.440 RESID 133 (L): HA 4.213 4.213 3.628 0.585 RESID 133 (L): CA 55.950 55.950 57.623 -1.673 RESID 133 (L): CB 42.020 42.020 40.334 1.686 RESID 133 (L): H 7.984 7.984 7.455 0.529 RESID 134 (K): N 120.700 120.700 119.680 1.020 RESID 134 (K): HA 4.140 4.140 3.885 0.255 RESID 134 (K): CA 57.790 57.790 59.663 -1.873 RESID 134 (K): CB 32.690 32.690 32.329 0.361 RESID 134 (K): H 7.988 7.988 7.433 0.555 RESID 135 (K): N 120.900 120.900 122.185 -1.285 RESID 135 (K): HA 4.122 4.122 3.910 0.212 RESID 135 (K): CA 57.638 57.638 60.252 -2.614 RESID 135 (K): CB 32.860 32.860 31.920 0.940 RESID 135 (K): H 8.405 8.405 7.739 0.666 RESID 136 (A): N 123.900 123.900 124.019 -0.119 RESID 136 (A): HA 4.184 4.184 2.114 2.070 RESID 136 (A): CA 53.210 53.210 54.839 -1.629 RESID 136 (A): CB 18.770 18.770 18.465 0.305 RESID 136 (A): H 8.085 8.085 7.668 0.417 RESID 137 (L): N 120.600 120.600 121.335 -0.735 RESID 137 (L): HA 4.244 4.244 3.825 0.419 RESID 137 (L): CA 55.947 55.947 58.300 -2.353 RESID 137 (L): CB 42.238 42.238 41.689 0.549 RESID 137 (L): H 8.191 8.191 7.520 0.671 RESID 138 (R): HA 4.166 4.166 4.076 0.090 RESID 138 (R): H 8.099 8.099 7.499 0.600 RESID 139 (R): HA 4.203 4.203 4.390 -0.187 RESID 139 (R): H 8.163 8.163 8.004 0.159 RESID 140 (H): HA 4.503 4.503 4.550 -0.047 RESID 140 (H): H 8.447 8.447 7.633 0.814 RESID 141 (R): HA 4.167 4.167 4.014 0.153 RESID 141 (R): H 8.320 8.320 7.916 0.404 RESID 142 (F): N 120.300 120.300 118.806 1.494 RESID 142 (F): HA 4.517 4.517 4.386 0.131 RESID 142 (F): CA 58.131 58.131 61.626 -3.495 RESID 142 (F): CB 39.350 39.350 39.236 0.114 RESID 142 (F): H 8.301 8.301 8.125 0.176 RESID 143 (L): N 122.800 122.800 120.952 1.848 RESID 143 (L): HA 4.242 4.242 4.184 0.058 RESID 143 (L): CA 56.093 56.093 57.911 -1.818 RESID 143 (L): CB 42.024 42.024 42.668 -0.644 RESID 143 (L): H 8.270 8.270 7.890 0.380 RESID 144 (W): HA 4.439 4.439 4.526 -0.087 RESID 144 (W): H 8.043 8.043 8.918 -0.875 RESID 145 (Q): N 120.900 120.900 117.026 3.874 RESID 145 (Q): HA 4.090 4.090 4.236 -0.146 RESID 145 (Q): CA 56.491 56.491 57.861 -1.370 RESID 145 (Q): CB 29.260 29.260 28.935 0.325 RESID 145 (Q): H 8.037 8.037 8.404 -0.367 RESID 146 (R): HA 4.080 4.080 4.479 -0.399 RESID 146 (R): H 8.069 8.069 7.790 0.279 RESID 147 (R): HA 4.080 4.080 4.467 -0.387 RESID 147 (R): H 8.069 8.069 7.742 0.327 RESID 148 (Q): N 121.600 121.600 119.063 2.537 RESID 148 (Q): HA 4.075 4.075 4.176 -0.101 RESID 148 (Q): CA 55.961 55.961 58.795 -2.834 RESID 148 (Q): CB 29.310 29.310 27.125 2.186 RESID 148 (Q): H 8.370 8.370 8.565 -0.195 RESID 149 (R): HA 4.061 4.061 3.962 0.099 RESID 149 (R): H 8.195 8.195 8.112 0.083 RESID 150 (A): N 126.000 126.000 119.679 6.321 RESID 150 (A): HA 4.256 4.256 3.788 0.468 RESID 150 (A): CA 52.310 52.310 53.900 -1.590 RESID 150 (A): H 8.380 8.380 8.386 -0.006 N HA C CA CB H RESID 132 (A): 1.725 0.166 ----- -1.230 -0.429 1.200 RESID 133 (L): 1.440 0.585 ----- -1.673 1.686 0.529 RESID 134 (K): 1.020 0.255 ----- -1.873 0.361 0.555 RESID 135 (K): -1.285 0.212 ----- -2.614 0.940 0.666 RESID 136 (A): -0.119 2.070 ----- -1.629 0.305 0.417 RESID 137 (L): -0.735 0.419 ----- -2.353 0.549 0.671 RESID 138 (R): ----- 0.090 ----- ----- ----- 0.600 RESID 139 (R): ----- -0.187 ----- ----- ----- 0.159 RESID 140 (H): ----- -0.047 ----- ----- ----- 0.814 RESID 141 (R): ----- 0.153 ----- ----- ----- 0.404 RESID 142 (F): 1.494 0.131 ----- -3.495 0.114 0.176 RESID 143 (L): 1.848 0.058 ----- -1.818 -0.644 0.380 RESID 144 (W): ----- -0.087 ----- ----- ----- -0.875 RESID 145 (Q): 3.874 -0.146 ----- -1.370 0.325 -0.367 RESID 146 (R): ----- -0.399 ----- ----- ----- 0.279 RESID 147 (R): ----- -0.387 ----- ----- ----- 0.327 RESID 148 (Q): 2.537 -0.101 ----- -2.834 2.186 -0.195 RESID 149 (R): ----- 0.099 ----- ----- ----- 0.083 RESID 150 (A): 6.321 0.468 ----- -1.590 ----- -0.006 DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 11 Average Difference: -1.647 +/- 2.133 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 20 Average Difference: -0.168 +/- 0.515 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: 2.149 ppm Count: 11 Average Difference: 2.043 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 10 Average Difference: -0.539 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 20 Average Difference: -0.303 +/- 0.449 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.080 0.004 RESID 131 (E): H 8.553 8.553 8.408 0.145 RESID 132 (A): N 123.300 123.300 121.750 1.550 RESID 132 (A): HA 4.160 4.160 3.969 0.191 RESID 132 (A): CA 53.690 53.690 55.158 -1.468 RESID 132 (A): CB 18.500 18.500 18.492 0.008 RESID 132 (A): H 8.601 8.601 7.477 1.124 RESID 133 (L): N 120.400 120.400 119.235 1.165 RESID 133 (L): HA 4.213 4.213 3.600 0.613 RESID 133 (L): CA 55.950 55.950 57.666 -1.716 RESID 133 (L): CB 42.020 42.020 40.386 1.634 RESID 133 (L): H 7.984 7.984 7.431 0.553 RESID 134 (K): N 120.700 120.700 118.973 1.727 RESID 134 (K): HA 4.140 4.140 3.989 0.151 RESID 134 (K): CA 57.790 57.790 59.580 -1.790 RESID 134 (K): CB 32.690 32.690 32.291 0.399 RESID 134 (K): H 7.988 7.988 7.433 0.555 RESID 135 (K): N 120.900 120.900 122.698 -1.798 RESID 135 (K): HA 4.122 4.122 3.886 0.236 RESID 135 (K): CA 57.638 57.638 60.809 -3.171 RESID 135 (K): CB 32.860 32.860 32.010 0.850 RESID 135 (K): H 8.405 8.405 7.816 0.589 RESID 136 (A): N 123.900 123.900 123.862 0.038 RESID 136 (A): HA 4.184 4.184 2.061 2.123 RESID 136 (A): CA 53.210 53.210 55.068 -1.858 RESID 136 (A): CB 18.770 18.770 18.454 0.316 RESID 136 (A): H 8.085 8.085 7.606 0.479 RESID 137 (L): N 120.600 120.600 119.302 1.298 RESID 137 (L): HA 4.244 4.244 3.808 0.436 RESID 137 (L): CA 55.947 55.947 58.563 -2.616 RESID 137 (L): CB 42.238 42.238 41.135 1.103 RESID 137 (L): H 8.191 8.191 7.605 0.586 RESID 138 (R): HA 4.166 4.166 4.110 0.056 RESID 138 (R): H 8.099 8.099 7.600 0.499 RESID 139 (R): HA 4.203 4.203 4.392 -0.189 RESID 139 (R): H 8.163 8.163 8.021 0.142 RESID 140 (H): HA 4.503 4.503 4.557 -0.054 RESID 140 (H): H 8.447 8.447 7.643 0.804 RESID 141 (R): HA 4.167 4.167 4.025 0.142 RESID 141 (R): H 8.320 8.320 8.046 0.274 RESID 142 (F): N 120.300 120.300 118.820 1.480 RESID 142 (F): HA 4.517 4.517 4.378 0.139 RESID 142 (F): CA 58.131 58.131 61.621 -3.490 RESID 142 (F): CB 39.350 39.350 39.246 0.103 RESID 142 (F): H 8.301 8.301 8.126 0.175 RESID 143 (L): N 122.800 122.800 121.090 1.710 RESID 143 (L): HA 4.242 4.242 4.179 0.063 RESID 143 (L): CA 56.093 56.093 57.872 -1.779 RESID 143 (L): CB 42.024 42.024 42.708 -0.684 RESID 143 (L): H 8.270 8.270 7.878 0.392 RESID 144 (W): HA 4.439 4.439 4.498 -0.059 RESID 144 (W): H 8.043 8.043 8.915 -0.872 RESID 145 (Q): N 120.900 120.900 117.017 3.883 RESID 145 (Q): HA 4.090 4.090 4.221 -0.131 RESID 145 (Q): CA 56.491 56.491 57.844 -1.353 RESID 145 (Q): CB 29.260 29.260 28.939 0.321 RESID 145 (Q): H 8.037 8.037 8.394 -0.357 RESID 146 (R): HA 4.080 4.080 4.468 -0.388 RESID 146 (R): H 8.069 8.069 7.765 0.304 RESID 147 (R): HA 4.080 4.080 4.442 -0.362 RESID 147 (R): H 8.069 8.069 7.703 0.366 RESID 148 (Q): N 121.600 121.600 119.025 2.575 RESID 148 (Q): HA 4.075 4.075 4.159 -0.084 RESID 148 (Q): CA 55.961 55.961 58.758 -2.797 RESID 148 (Q): CB 29.310 29.310 27.101 2.209 RESID 148 (Q): H 8.370 8.370 8.522 -0.152 RESID 149 (R): HA 4.061 4.061 3.913 0.148 RESID 149 (R): H 8.195 8.195 7.988 0.207 RESID 150 (A): N 126.000 126.000 119.633 6.367 RESID 150 (A): HA 4.256 4.256 3.761 0.495 RESID 150 (A): CA 52.310 52.310 53.875 -1.565 RESID 150 (A): H 8.380 8.380 8.354 0.026 N HA C CA CB H RESID 132 (A): 1.550 0.191 ----- -1.468 0.008 1.124 RESID 133 (L): 1.165 0.613 ----- -1.716 1.634 0.553 RESID 134 (K): 1.727 0.151 ----- -1.790 0.399 0.555 RESID 135 (K): -1.798 0.236 ----- -3.171 0.850 0.589 RESID 136 (A): 0.038 2.123 ----- -1.858 0.316 0.479 RESID 137 (L): 1.298 0.436 ----- -2.616 1.103 0.586 RESID 138 (R): ----- 0.056 ----- ----- ----- 0.499 RESID 139 (R): ----- -0.189 ----- ----- ----- 0.142 RESID 140 (H): ----- -0.054 ----- ----- ----- 0.804 RESID 141 (R): ----- 0.142 ----- ----- ----- 0.274 RESID 142 (F): 1.480 0.139 ----- -3.490 0.103 0.175 RESID 143 (L): 1.710 0.063 ----- -1.779 -0.684 0.392 RESID 144 (W): ----- -0.059 ----- ----- ----- -0.872 RESID 145 (Q): 3.883 -0.131 ----- -1.353 0.321 -0.357 RESID 146 (R): ----- -0.388 ----- ----- ----- 0.304 RESID 147 (R): ----- -0.362 ----- ----- ----- 0.366 RESID 148 (Q): 2.575 -0.084 ----- -2.797 2.209 -0.152 RESID 149 (R): ----- 0.148 ----- ----- ----- 0.207 RESID 150 (A): 6.367 0.495 ----- -1.565 ----- 0.026 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 11 Average Difference: -1.818 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 20 Average Difference: -0.177 +/- 0.525 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: 2.258 ppm Count: 11 Average Difference: 2.146 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 10 Average Difference: -0.626 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 20 Average Difference: -0.292 +/- 0.427 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.064 0.020 RESID 131 (E): H 8.553 8.553 8.369 0.184 RESID 132 (A): N 123.300 123.300 121.177 2.123 RESID 132 (A): HA 4.160 4.160 3.970 0.190 RESID 132 (A): CA 53.690 53.690 55.127 -1.437 RESID 132 (A): CB 18.500 18.500 18.447 0.053 RESID 132 (A): H 8.601 8.601 7.428 1.173 RESID 133 (L): N 120.400 120.400 119.245 1.155 RESID 133 (L): HA 4.213 4.213 3.592 0.621 RESID 133 (L): CA 55.950 55.950 57.655 -1.705 RESID 133 (L): CB 42.020 42.020 40.378 1.642 RESID 133 (L): H 7.984 7.984 7.454 0.530 RESID 134 (K): N 120.700 120.700 119.015 1.685 RESID 134 (K): HA 4.140 4.140 3.922 0.218 RESID 134 (K): CA 57.790 57.790 59.822 -2.032 RESID 134 (K): CB 32.690 32.690 32.260 0.430 RESID 134 (K): H 7.988 7.988 7.433 0.555 RESID 135 (K): N 120.900 120.900 122.689 -1.789 RESID 135 (K): HA 4.122 4.122 3.869 0.253 RESID 135 (K): CA 57.638 57.638 60.767 -3.129 RESID 135 (K): CB 32.860 32.860 31.992 0.868 RESID 135 (K): H 8.405 8.405 7.782 0.623 RESID 136 (A): N 123.900 123.900 123.724 0.176 RESID 136 (A): HA 4.184 4.184 2.078 2.106 RESID 136 (A): CA 53.210 53.210 55.022 -1.812 RESID 136 (A): CB 18.770 18.770 18.480 0.290 RESID 136 (A): H 8.085 8.085 7.623 0.462 RESID 137 (L): N 120.600 120.600 121.228 -0.628 RESID 137 (L): HA 4.244 4.244 3.744 0.500 RESID 137 (L): CA 55.947 55.947 58.258 -2.311 RESID 137 (L): CB 42.238 42.238 41.648 0.590 RESID 137 (L): H 8.191 8.191 7.498 0.693 RESID 138 (R): HA 4.166 4.166 4.053 0.113 RESID 138 (R): H 8.099 8.099 7.471 0.628 RESID 139 (R): HA 4.203 4.203 4.324 -0.121 RESID 139 (R): H 8.163 8.163 7.964 0.199 RESID 140 (H): HA 4.503 4.503 4.438 0.065 RESID 140 (H): H 8.447 8.447 7.558 0.889 RESID 141 (R): HA 4.167 4.167 4.027 0.141 RESID 141 (R): H 8.320 8.320 7.877 0.443 RESID 142 (F): N 120.300 120.300 118.911 1.389 RESID 142 (F): HA 4.517 4.517 4.400 0.117 RESID 142 (F): CA 58.131 58.131 61.639 -3.508 RESID 142 (F): CB 39.350 39.350 39.236 0.114 RESID 142 (F): H 8.301 8.301 8.135 0.166 RESID 143 (L): N 122.800 122.800 119.899 2.901 RESID 143 (L): HA 4.242 4.242 4.176 0.066 RESID 143 (L): CA 56.093 56.093 58.009 -1.916 RESID 143 (L): CB 42.024 42.024 42.421 -0.397 RESID 143 (L): H 8.270 8.270 8.012 0.258 RESID 144 (W): HA 4.439 4.439 4.606 -0.167 RESID 144 (W): H 8.043 8.043 8.953 -0.910 RESID 145 (Q): N 120.900 120.900 117.071 3.829 RESID 145 (Q): HA 4.090 4.090 4.255 -0.165 RESID 145 (Q): CA 56.491 56.491 57.887 -1.396 RESID 145 (Q): CB 29.260 29.260 28.948 0.312 RESID 145 (Q): H 8.037 8.037 8.436 -0.399 RESID 146 (R): HA 4.080 4.080 4.502 -0.422 RESID 146 (R): H 8.069 8.069 7.839 0.230 RESID 147 (R): HA 4.080 4.080 4.634 -0.554 RESID 147 (R): H 8.069 8.069 7.858 0.211 RESID 148 (Q): N 121.600 121.600 119.231 2.369 RESID 148 (Q): HA 4.075 4.075 4.269 -0.194 RESID 148 (Q): CA 55.961 55.961 58.861 -2.900 RESID 148 (Q): CB 29.310 29.310 27.144 2.166 RESID 148 (Q): H 8.370 8.370 8.754 -0.384 RESID 149 (R): HA 4.061 4.061 3.950 0.111 RESID 149 (R): H 8.195 8.195 8.152 0.043 RESID 150 (A): N 126.000 126.000 119.581 6.419 RESID 150 (A): HA 4.256 4.256 3.660 0.596 RESID 150 (A): CA 52.310 52.310 53.843 -1.533 RESID 150 (A): H 8.380 8.380 8.349 0.031 N HA C CA CB H RESID 132 (A): 2.123 0.190 ----- -1.437 0.053 1.173 RESID 133 (L): 1.155 0.621 ----- -1.705 1.642 0.530 RESID 134 (K): 1.685 0.218 ----- -2.032 0.430 0.555 RESID 135 (K): -1.789 0.253 ----- -3.129 0.868 0.623 RESID 136 (A): 0.176 2.106 ----- -1.812 0.290 0.462 RESID 137 (L): -0.628 0.500 ----- -2.311 0.590 0.693 RESID 138 (R): ----- 0.113 ----- ----- ----- 0.628 RESID 139 (R): ----- -0.121 ----- ----- ----- 0.199 RESID 140 (H): ----- 0.065 ----- ----- ----- 0.889 RESID 141 (R): ----- 0.141 ----- ----- ----- 0.443 RESID 142 (F): 1.389 0.117 ----- -3.508 0.114 0.166 RESID 143 (L): 2.901 0.066 ----- -1.916 -0.397 0.258 RESID 144 (W): ----- -0.167 ----- ----- ----- -0.910 RESID 145 (Q): 3.829 -0.165 ----- -1.396 0.312 -0.399 RESID 146 (R): ----- -0.422 ----- ----- ----- 0.230 RESID 147 (R): ----- -0.554 ----- ----- ----- 0.211 RESID 148 (Q): 2.369 -0.194 ----- -2.900 2.166 -0.384 RESID 149 (R): ----- 0.111 ----- ----- ----- 0.043 RESID 150 (A): 6.419 0.596 ----- -1.533 ----- 0.031 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 11 Average Difference: -1.784 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.558 ppm Count: 20 Average Difference: -0.175 +/- 0.544 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: 2.260 ppm Count: 11 Average Difference: 2.153 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 10 Average Difference: -0.607 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 20 Average Difference: -0.281 +/- 0.473 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.067 0.017 RESID 131 (E): H 8.553 8.553 8.366 0.187 RESID 132 (A): N 123.300 123.300 120.996 2.304 RESID 132 (A): HA 4.160 4.160 3.971 0.189 RESID 132 (A): CA 53.690 53.690 55.188 -1.498 RESID 132 (A): CB 18.500 18.500 18.449 0.051 RESID 132 (A): H 8.601 8.601 7.421 1.180 RESID 133 (L): N 120.400 120.400 119.267 1.133 RESID 133 (L): HA 4.213 4.213 3.601 0.612 RESID 133 (L): CA 55.950 55.950 57.655 -1.705 RESID 133 (L): CB 42.020 42.020 40.393 1.627 RESID 133 (L): H 7.984 7.984 7.473 0.511 RESID 134 (K): N 120.700 120.700 118.685 2.015 RESID 134 (K): HA 4.140 4.140 3.880 0.260 RESID 134 (K): CA 57.790 57.790 60.066 -2.276 RESID 134 (K): CB 32.690 32.690 32.343 0.347 RESID 134 (K): H 7.988 7.988 7.427 0.561 RESID 135 (K): N 120.900 120.900 122.695 -1.795 RESID 135 (K): HA 4.122 4.122 3.896 0.226 RESID 135 (K): CA 57.638 57.638 60.791 -3.153 RESID 135 (K): CB 32.860 32.860 32.020 0.840 RESID 135 (K): H 8.405 8.405 7.783 0.622 RESID 136 (A): N 123.900 123.900 123.837 0.063 RESID 136 (A): HA 4.184 4.184 2.022 2.162 RESID 136 (A): CA 53.210 53.210 55.130 -1.920 RESID 136 (A): CB 18.770 18.770 18.451 0.319 RESID 136 (A): H 8.085 8.085 7.647 0.438 RESID 137 (L): N 120.600 120.600 118.776 1.824 RESID 137 (L): HA 4.244 4.244 3.884 0.360 RESID 137 (L): CA 55.947 55.947 57.379 -1.432 RESID 137 (L): CB 42.238 42.238 40.227 2.011 RESID 137 (L): H 8.191 8.191 7.587 0.604 RESID 138 (R): HA 4.166 4.166 4.089 0.077 RESID 138 (R): H 8.099 8.099 7.580 0.519 RESID 139 (R): HA 4.203 4.203 4.356 -0.153 RESID 139 (R): H 8.163 8.163 8.064 0.099 RESID 140 (H): HA 4.503 4.503 4.553 -0.050 RESID 140 (H): H 8.447 8.447 7.658 0.789 RESID 141 (R): HA 4.167 4.167 4.001 0.166 RESID 141 (R): H 8.320 8.320 7.874 0.446 RESID 142 (F): N 120.300 120.300 118.792 1.508 RESID 142 (F): HA 4.517 4.517 4.387 0.130 RESID 142 (F): CA 58.131 58.131 61.619 -3.488 RESID 142 (F): CB 39.350 39.350 39.227 0.122 RESID 142 (F): H 8.301 8.301 8.125 0.176 RESID 143 (L): N 122.800 122.800 120.952 1.848 RESID 143 (L): HA 4.242 4.242 4.184 0.058 RESID 143 (L): CA 56.093 56.093 57.924 -1.831 RESID 143 (L): CB 42.024 42.024 42.670 -0.647 RESID 143 (L): H 8.270 8.270 7.889 0.381 RESID 144 (W): HA 4.439 4.439 4.526 -0.087 RESID 144 (W): H 8.043 8.043 8.920 -0.877 RESID 145 (Q): N 120.900 120.900 116.085 4.815 RESID 145 (Q): HA 4.090 4.090 4.173 -0.083 RESID 145 (Q): CA 56.491 56.491 58.089 -1.598 RESID 145 (Q): CB 29.260 29.260 28.873 0.387 RESID 145 (Q): H 8.037 8.037 8.335 -0.298 RESID 146 (R): HA 4.080 4.080 4.464 -0.384 RESID 146 (R): H 8.069 8.069 7.759 0.310 RESID 147 (R): HA 4.080 4.080 4.480 -0.400 RESID 147 (R): H 8.069 8.069 7.745 0.324 RESID 148 (Q): N 121.600 121.600 119.522 2.078 RESID 148 (Q): HA 4.075 4.075 4.151 -0.076 RESID 148 (Q): CA 55.961 55.961 58.768 -2.807 RESID 148 (Q): CB 29.310 29.310 27.245 2.065 RESID 148 (Q): H 8.370 8.370 8.552 -0.182 RESID 149 (R): HA 4.061 4.061 3.855 0.206 RESID 149 (R): H 8.195 8.195 8.170 0.025 RESID 150 (A): N 126.000 126.000 119.380 6.620 RESID 150 (A): HA 4.256 4.256 3.846 0.410 RESID 150 (A): CA 52.310 52.310 53.804 -1.494 RESID 150 (A): H 8.380 8.380 8.389 -0.009 N HA C CA CB H RESID 132 (A): 2.304 0.189 ----- -1.498 0.051 1.180 RESID 133 (L): 1.133 0.612 ----- -1.705 1.627 0.511 RESID 134 (K): 2.015 0.260 ----- -2.276 0.347 0.561 RESID 135 (K): -1.795 0.226 ----- -3.153 0.840 0.622 RESID 136 (A): 0.063 2.162 ----- -1.920 0.319 0.438 RESID 137 (L): 1.824 0.360 ----- -1.432 2.011 0.604 RESID 138 (R): ----- 0.077 ----- ----- ----- 0.519 RESID 139 (R): ----- -0.153 ----- ----- ----- 0.099 RESID 140 (H): ----- -0.050 ----- ----- ----- 0.789 RESID 141 (R): ----- 0.166 ----- ----- ----- 0.446 RESID 142 (F): 1.508 0.130 ----- -3.488 0.122 0.176 RESID 143 (L): 1.848 0.058 ----- -1.831 -0.647 0.381 RESID 144 (W): ----- -0.087 ----- ----- ----- -0.877 RESID 145 (Q): 4.815 -0.083 ----- -1.598 0.387 -0.298 RESID 146 (R): ----- -0.384 ----- ----- ----- 0.310 RESID 147 (R): ----- -0.400 ----- ----- ----- 0.324 RESID 148 (Q): 2.078 -0.076 ----- -2.807 2.065 -0.182 RESID 149 (R): ----- 0.206 ----- ----- ----- 0.025 RESID 150 (A): 6.620 0.410 ----- -1.494 ----- -0.009 DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 11 Average Difference: -2.038 +/- 2.203 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 20 Average Difference: -0.182 +/- 0.527 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: 2.220 ppm Count: 11 Average Difference: 2.109 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 10 Average Difference: -0.712 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 20 Average Difference: -0.290 +/- 0.437 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 3.992 0.092 RESID 131 (E): H 8.553 8.553 8.459 0.094 RESID 132 (A): N 123.300 123.300 120.363 2.937 RESID 132 (A): HA 4.160 4.160 3.976 0.184 RESID 132 (A): CA 53.690 53.690 55.290 -1.600 RESID 132 (A): CB 18.500 18.500 18.258 0.242 RESID 132 (A): H 8.601 8.601 7.787 0.814 RESID 133 (L): N 120.400 120.400 118.519 1.881 RESID 133 (L): HA 4.213 4.213 3.593 0.620 RESID 133 (L): CA 55.950 55.950 57.566 -1.615 RESID 133 (L): CB 42.020 42.020 40.506 1.514 RESID 133 (L): H 7.984 7.984 7.648 0.336 RESID 134 (K): N 120.700 120.700 118.898 1.802 RESID 134 (K): HA 4.140 4.140 3.922 0.218 RESID 134 (K): CA 57.790 57.790 59.513 -1.723 RESID 134 (K): CB 32.690 32.690 32.270 0.420 RESID 134 (K): H 7.988 7.988 7.724 0.264 RESID 135 (K): N 120.900 120.900 119.847 1.053 RESID 135 (K): HA 4.122 4.122 3.906 0.216 RESID 135 (K): CA 57.638 57.638 59.395 -1.757 RESID 135 (K): CB 32.860 32.860 31.806 1.054 RESID 135 (K): H 8.405 8.405 7.934 0.471 RESID 136 (A): N 123.900 123.900 124.284 -0.384 RESID 136 (A): HA 4.184 4.184 1.885 2.299 RESID 136 (A): CA 53.210 53.210 54.768 -1.558 RESID 136 (A): CB 18.770 18.770 18.320 0.450 RESID 136 (A): H 8.085 8.085 7.532 0.553 RESID 137 (L): N 120.600 120.600 119.166 1.434 RESID 137 (L): HA 4.244 4.244 3.703 0.541 RESID 137 (L): CA 55.947 55.947 58.604 -2.657 RESID 137 (L): CB 42.238 42.238 41.184 1.054 RESID 137 (L): H 8.191 8.191 7.437 0.754 RESID 138 (R): HA 4.166 4.166 4.067 0.099 RESID 138 (R): H 8.099 8.099 7.475 0.624 RESID 139 (R): HA 4.203 4.203 4.360 -0.157 RESID 139 (R): H 8.163 8.163 7.942 0.221 RESID 140 (H): HA 4.503 4.503 4.482 0.021 RESID 140 (H): H 8.447 8.447 7.554 0.893 RESID 141 (R): HA 4.167 4.167 4.015 0.152 RESID 141 (R): H 8.320 8.320 7.864 0.456 RESID 142 (F): N 120.300 120.300 118.796 1.504 RESID 142 (F): HA 4.517 4.517 4.382 0.135 RESID 142 (F): CA 58.131 58.131 61.617 -3.486 RESID 142 (F): CB 39.350 39.350 39.226 0.124 RESID 142 (F): H 8.301 8.301 8.109 0.192 RESID 143 (L): N 122.800 122.800 120.951 1.849 RESID 143 (L): HA 4.242 4.242 4.189 0.053 RESID 143 (L): CA 56.093 56.093 57.918 -1.825 RESID 143 (L): CB 42.024 42.024 42.671 -0.647 RESID 143 (L): H 8.270 8.270 7.885 0.385 RESID 144 (W): HA 4.439 4.439 4.526 -0.087 RESID 144 (W): H 8.043 8.043 8.915 -0.872 RESID 145 (Q): N 120.900 120.900 117.033 3.867 RESID 145 (Q): HA 4.090 4.090 4.231 -0.141 RESID 145 (Q): CA 56.491 56.491 57.874 -1.383 RESID 145 (Q): CB 29.260 29.260 28.936 0.324 RESID 145 (Q): H 8.037 8.037 8.403 -0.366 RESID 146 (R): HA 4.080 4.080 4.476 -0.396 RESID 146 (R): H 8.069 8.069 7.791 0.278 RESID 147 (R): HA 4.080 4.080 4.470 -0.390 RESID 147 (R): H 8.069 8.069 7.747 0.322 RESID 148 (Q): N 121.600 121.600 119.078 2.522 RESID 148 (Q): HA 4.075 4.075 4.161 -0.086 RESID 148 (Q): CA 55.961 55.961 58.743 -2.782 RESID 148 (Q): CB 29.310 29.310 27.097 2.213 RESID 148 (Q): H 8.370 8.370 8.569 -0.199 RESID 149 (R): HA 4.061 4.061 3.959 0.102 RESID 149 (R): H 8.195 8.195 8.013 0.182 RESID 150 (A): N 126.000 126.000 119.653 6.347 RESID 150 (A): HA 4.256 4.256 3.776 0.480 RESID 150 (A): CA 52.310 52.310 53.881 -1.571 RESID 150 (A): H 8.380 8.380 8.376 0.004 N HA C CA CB H RESID 132 (A): 2.937 0.184 ----- -1.600 0.242 0.814 RESID 133 (L): 1.881 0.620 ----- -1.615 1.514 0.336 RESID 134 (K): 1.802 0.218 ----- -1.723 0.420 0.264 RESID 135 (K): 1.053 0.216 ----- -1.757 1.054 0.471 RESID 136 (A): -0.384 2.299 ----- -1.558 0.450 0.553 RESID 137 (L): 1.434 0.541 ----- -2.657 1.054 0.754 RESID 138 (R): ----- 0.099 ----- ----- ----- 0.624 RESID 139 (R): ----- -0.157 ----- ----- ----- 0.221 RESID 140 (H): ----- 0.021 ----- ----- ----- 0.893 RESID 141 (R): ----- 0.152 ----- ----- ----- 0.456 RESID 142 (F): 1.504 0.135 ----- -3.486 0.124 0.192 RESID 143 (L): 1.849 0.053 ----- -1.825 -0.647 0.385 RESID 144 (W): ----- -0.087 ----- ----- ----- -0.872 RESID 145 (Q): 3.867 -0.141 ----- -1.383 0.324 -0.366 RESID 146 (R): ----- -0.396 ----- ----- ----- 0.278 RESID 147 (R): ----- -0.390 ----- ----- ----- 0.322 RESID 148 (Q): 2.522 -0.086 ----- -2.782 2.213 -0.199 RESID 149 (R): ----- 0.102 ----- ----- ----- 0.182 RESID 150 (A): 6.347 0.480 ----- -1.571 ----- 0.004 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 11 Average Difference: -2.256 +/- 1.733 ppm DATA CS_STAT_INFO HA RMS: 0.582 ppm Count: 20 Average Difference: -0.198 +/- 0.561 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: 2.096 ppm Count: 11 Average Difference: 1.996 +/- 0.670 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 10 Average Difference: -0.675 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 20 Average Difference: -0.270 +/- 0.415 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.064 0.021 RESID 131 (E): H 8.553 8.553 8.374 0.179 RESID 132 (A): N 123.300 123.300 120.951 2.349 RESID 132 (A): HA 4.160 4.160 4.016 0.144 RESID 132 (A): CA 53.690 53.690 54.875 -1.185 RESID 132 (A): CB 18.500 18.500 18.414 0.086 RESID 132 (A): H 8.601 8.601 7.401 1.200 RESID 133 (L): N 120.400 120.400 119.226 1.174 RESID 133 (L): HA 4.213 4.213 3.573 0.640 RESID 133 (L): CA 55.950 55.950 57.645 -1.696 RESID 133 (L): CB 42.020 42.020 40.368 1.651 RESID 133 (L): H 7.984 7.984 7.440 0.544 RESID 134 (K): N 120.700 120.700 118.162 2.538 RESID 134 (K): HA 4.140 4.140 3.952 0.188 RESID 134 (K): CA 57.790 57.790 59.450 -1.660 RESID 134 (K): CB 32.690 32.690 32.435 0.255 RESID 134 (K): H 7.988 7.988 7.474 0.514 RESID 135 (K): N 120.900 120.900 119.820 1.080 RESID 135 (K): HA 4.122 4.122 3.897 0.225 RESID 135 (K): CA 57.638 57.638 59.908 -2.270 RESID 135 (K): CB 32.860 32.860 32.233 0.627 RESID 135 (K): H 8.405 8.405 7.777 0.628 RESID 136 (A): N 123.900 123.900 124.798 -0.898 RESID 136 (A): HA 4.184 4.184 1.857 2.328 RESID 136 (A): CA 53.210 53.210 54.494 -1.284 RESID 136 (A): CB 18.770 18.770 18.388 0.382 RESID 136 (A): H 8.085 8.085 7.495 0.590 RESID 137 (L): N 120.600 120.600 119.150 1.450 RESID 137 (L): HA 4.244 4.244 3.689 0.555 RESID 137 (L): CA 55.947 55.947 58.461 -2.514 RESID 137 (L): CB 42.238 42.238 41.100 1.137 RESID 137 (L): H 8.191 8.191 7.516 0.675 RESID 138 (R): HA 4.166 4.166 4.079 0.087 RESID 138 (R): H 8.099 8.099 7.493 0.606 RESID 139 (R): HA 4.203 4.203 4.371 -0.168 RESID 139 (R): H 8.163 8.163 7.930 0.233 RESID 140 (H): HA 4.503 4.503 4.486 0.017 RESID 140 (H): H 8.447 8.447 7.568 0.879 RESID 141 (R): HA 4.167 4.167 4.016 0.151 RESID 141 (R): H 8.320 8.320 8.007 0.313 RESID 142 (F): N 120.300 120.300 118.804 1.496 RESID 142 (F): HA 4.517 4.517 4.370 0.147 RESID 142 (F): CA 58.131 58.131 61.610 -3.479 RESID 142 (F): CB 39.350 39.350 39.234 0.116 RESID 142 (F): H 8.301 8.301 8.104 0.197 RESID 143 (L): N 122.800 122.800 121.079 1.721 RESID 143 (L): HA 4.242 4.242 4.179 0.063 RESID 143 (L): CA 56.093 56.093 57.866 -1.773 RESID 143 (L): CB 42.024 42.024 42.695 -0.671 RESID 143 (L): H 8.270 8.270 7.865 0.405 RESID 144 (W): HA 4.439 4.439 4.506 -0.067 RESID 144 (W): H 8.043 8.043 8.910 -0.867 RESID 145 (Q): N 120.900 120.900 117.014 3.886 RESID 145 (Q): HA 4.090 4.090 4.227 -0.137 RESID 145 (Q): CA 56.491 56.491 57.852 -1.361 RESID 145 (Q): CB 29.260 29.260 28.931 0.329 RESID 145 (Q): H 8.037 8.037 8.394 -0.357 RESID 146 (R): HA 4.080 4.080 4.473 -0.393 RESID 146 (R): H 8.069 8.069 7.769 0.300 RESID 147 (R): HA 4.080 4.080 4.455 -0.375 RESID 147 (R): H 8.069 8.069 7.713 0.356 RESID 148 (Q): N 121.600 121.600 119.059 2.541 RESID 148 (Q): HA 4.075 4.075 4.151 -0.076 RESID 148 (Q): CA 55.961 55.961 58.753 -2.792 RESID 148 (Q): CB 29.310 29.310 27.114 2.196 RESID 148 (Q): H 8.370 8.370 8.522 -0.152 RESID 149 (R): HA 4.061 4.061 3.932 0.129 RESID 149 (R): H 8.195 8.195 8.095 0.100 RESID 150 (A): N 126.000 126.000 119.583 6.417 RESID 150 (A): HA 4.256 4.256 3.787 0.469 RESID 150 (A): CA 52.310 52.310 53.907 -1.597 RESID 150 (A): H 8.380 8.380 8.376 0.004 N HA C CA CB H RESID 132 (A): 2.349 0.144 ----- -1.185 0.086 1.200 RESID 133 (L): 1.174 0.640 ----- -1.696 1.651 0.544 RESID 134 (K): 2.538 0.188 ----- -1.660 0.255 0.514 RESID 135 (K): 1.080 0.225 ----- -2.270 0.627 0.628 RESID 136 (A): -0.898 2.328 ----- -1.284 0.382 0.590 RESID 137 (L): 1.450 0.555 ----- -2.514 1.137 0.675 RESID 138 (R): ----- 0.087 ----- ----- ----- 0.606 RESID 139 (R): ----- -0.168 ----- ----- ----- 0.233 RESID 140 (H): ----- 0.017 ----- ----- ----- 0.879 RESID 141 (R): ----- 0.151 ----- ----- ----- 0.313 RESID 142 (F): 1.496 0.147 ----- -3.479 0.116 0.197 RESID 143 (L): 1.721 0.063 ----- -1.773 -0.671 0.405 RESID 144 (W): ----- -0.067 ----- ----- ----- -0.867 RESID 145 (Q): 3.886 -0.137 ----- -1.361 0.329 -0.357 RESID 146 (R): ----- -0.393 ----- ----- ----- 0.300 RESID 147 (R): ----- -0.375 ----- ----- ----- 0.356 RESID 148 (Q): 2.541 -0.076 ----- -2.792 2.196 -0.152 RESID 149 (R): ----- 0.129 ----- ----- ----- 0.100 RESID 150 (A): 6.417 0.469 ----- -1.597 ----- 0.004 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 11 Average Difference: -2.159 +/- 1.845 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 20 Average Difference: -0.197 +/- 0.567 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: 2.080 ppm Count: 11 Average Difference: 1.965 +/- 0.717 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 10 Average Difference: -0.611 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 20 Average Difference: -0.317 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.071 0.013 RESID 131 (E): H 8.553 8.553 8.380 0.173 RESID 132 (A): N 123.300 123.300 120.958 2.342 RESID 132 (A): HA 4.160 4.160 4.022 0.138 RESID 132 (A): CA 53.690 53.690 54.911 -1.221 RESID 132 (A): CB 18.500 18.500 18.452 0.048 RESID 132 (A): H 8.601 8.601 7.407 1.194 RESID 133 (L): N 120.400 120.400 119.224 1.176 RESID 133 (L): HA 4.213 4.213 3.599 0.614 RESID 133 (L): CA 55.950 55.950 57.672 -1.722 RESID 133 (L): CB 42.020 42.020 40.382 1.638 RESID 133 (L): H 7.984 7.984 7.466 0.518 RESID 134 (K): N 120.700 120.700 118.351 2.349 RESID 134 (K): HA 4.140 4.140 3.924 0.216 RESID 134 (K): CA 57.790 57.790 59.684 -1.894 RESID 134 (K): CB 32.690 32.690 32.392 0.298 RESID 134 (K): H 7.988 7.988 7.500 0.488 RESID 135 (K): N 120.900 120.900 119.834 1.066 RESID 135 (K): HA 4.122 4.122 3.909 0.213 RESID 135 (K): CA 57.638 57.638 59.914 -2.276 RESID 135 (K): CB 32.860 32.860 32.230 0.630 RESID 135 (K): H 8.405 8.405 7.790 0.615 RESID 136 (A): N 123.900 123.900 124.950 -1.050 RESID 136 (A): HA 4.184 4.184 1.996 2.188 RESID 136 (A): CA 53.210 53.210 54.557 -1.347 RESID 136 (A): CB 18.770 18.770 18.395 0.376 RESID 136 (A): H 8.085 8.085 7.564 0.521 RESID 137 (L): N 120.600 120.600 121.261 -0.661 RESID 137 (L): HA 4.244 4.244 3.814 0.430 RESID 137 (L): CA 55.947 55.947 58.291 -2.344 RESID 137 (L): CB 42.238 42.238 41.672 0.566 RESID 137 (L): H 8.191 8.191 7.512 0.679 RESID 138 (R): HA 4.166 4.166 4.071 0.095 RESID 138 (R): H 8.099 8.099 7.487 0.612 RESID 139 (R): HA 4.203 4.203 4.388 -0.185 RESID 139 (R): H 8.163 8.163 7.986 0.177 RESID 140 (H): HA 4.503 4.503 4.547 -0.044 RESID 140 (H): H 8.447 8.447 7.627 0.820 RESID 141 (R): HA 4.167 4.167 4.014 0.153 RESID 141 (R): H 8.320 8.320 7.907 0.413 RESID 142 (F): N 120.300 120.300 118.795 1.505 RESID 142 (F): HA 4.517 4.517 4.389 0.128 RESID 142 (F): CA 58.131 58.131 61.623 -3.492 RESID 142 (F): CB 39.350 39.350 39.236 0.114 RESID 142 (F): H 8.301 8.301 8.121 0.180 RESID 143 (L): N 122.800 122.800 120.955 1.845 RESID 143 (L): HA 4.242 4.242 4.186 0.056 RESID 143 (L): CA 56.093 56.093 57.924 -1.831 RESID 143 (L): CB 42.024 42.024 42.667 -0.643 RESID 143 (L): H 8.270 8.270 7.890 0.380 RESID 144 (W): HA 4.439 4.439 4.531 -0.092 RESID 144 (W): H 8.043 8.043 8.918 -0.875 RESID 145 (Q): N 120.900 120.900 116.136 4.764 RESID 145 (Q): HA 4.090 4.090 4.226 -0.136 RESID 145 (Q): CA 56.491 56.491 58.140 -1.649 RESID 145 (Q): CB 29.260 29.260 28.905 0.355 RESID 145 (Q): H 8.037 8.037 8.350 -0.313 RESID 146 (R): HA 4.080 4.080 4.531 -0.451 RESID 146 (R): H 8.069 8.069 7.774 0.295 RESID 147 (R): HA 4.080 4.080 4.593 -0.513 RESID 147 (R): H 8.069 8.069 7.771 0.298 RESID 148 (Q): N 121.600 121.600 119.106 2.494 RESID 148 (Q): HA 4.075 4.075 4.203 -0.128 RESID 148 (Q): CA 55.961 55.961 58.837 -2.876 RESID 148 (Q): CB 29.310 29.310 27.134 2.176 RESID 148 (Q): H 8.370 8.370 8.566 -0.196 RESID 149 (R): HA 4.061 4.061 3.976 0.085 RESID 149 (R): H 8.195 8.195 8.139 0.056 RESID 150 (A): N 126.000 126.000 119.629 6.371 RESID 150 (A): HA 4.256 4.256 3.763 0.493 RESID 150 (A): CA 52.310 52.310 53.989 -1.679 RESID 150 (A): H 8.380 8.380 8.463 -0.083 N HA C CA CB H RESID 132 (A): 2.342 0.138 ----- -1.221 0.048 1.194 RESID 133 (L): 1.176 0.614 ----- -1.722 1.638 0.518 RESID 134 (K): 2.349 0.216 ----- -1.894 0.298 0.488 RESID 135 (K): 1.066 0.213 ----- -2.276 0.630 0.615 RESID 136 (A): -1.050 2.188 ----- -1.347 0.376 0.521 RESID 137 (L): -0.661 0.430 ----- -2.344 0.566 0.679 RESID 138 (R): ----- 0.095 ----- ----- ----- 0.612 RESID 139 (R): ----- -0.185 ----- ----- ----- 0.177 RESID 140 (H): ----- -0.044 ----- ----- ----- 0.820 RESID 141 (R): ----- 0.153 ----- ----- ----- 0.413 RESID 142 (F): 1.505 0.128 ----- -3.492 0.114 0.180 RESID 143 (L): 1.845 0.056 ----- -1.831 -0.643 0.380 RESID 144 (W): ----- -0.092 ----- ----- ----- -0.875 RESID 145 (Q): 4.764 -0.136 ----- -1.649 0.355 -0.313 RESID 146 (R): ----- -0.451 ----- ----- ----- 0.295 RESID 147 (R): ----- -0.513 ----- ----- ----- 0.298 RESID 148 (Q): 2.494 -0.128 ----- -2.876 2.176 -0.196 RESID 149 (R): ----- 0.085 ----- ----- ----- 0.056 RESID 150 (A): 6.371 0.493 ----- -1.679 ----- -0.083 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 11 Average Difference: -2.018 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 20 Average Difference: -0.164 +/- 0.551 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: 2.130 ppm Count: 11 Average Difference: 2.030 +/- 0.675 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 10 Average Difference: -0.556 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 20 Average Difference: -0.298 +/- 0.448 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.075 0.009 RESID 131 (E): H 8.553 8.553 8.374 0.179 RESID 132 (A): N 123.300 123.300 121.187 2.113 RESID 132 (A): HA 4.160 4.160 3.984 0.176 RESID 132 (A): CA 53.690 53.690 55.138 -1.448 RESID 132 (A): CB 18.500 18.500 18.451 0.049 RESID 132 (A): H 8.601 8.601 7.445 1.156 RESID 133 (L): N 120.400 120.400 119.241 1.159 RESID 133 (L): HA 4.213 4.213 3.620 0.593 RESID 133 (L): CA 55.950 55.950 57.678 -1.728 RESID 133 (L): CB 42.020 42.020 40.401 1.619 RESID 133 (L): H 7.984 7.984 7.464 0.520 RESID 134 (K): N 120.700 120.700 119.004 1.696 RESID 134 (K): HA 4.140 4.140 3.939 0.201 RESID 134 (K): CA 57.790 57.790 59.784 -1.994 RESID 134 (K): CB 32.690 32.690 32.281 0.409 RESID 134 (K): H 7.988 7.988 7.436 0.552 RESID 135 (K): N 120.900 120.900 122.546 -1.646 RESID 135 (K): HA 4.122 4.122 3.912 0.210 RESID 135 (K): CA 57.638 57.638 60.126 -2.488 RESID 135 (K): CB 32.860 32.860 31.958 0.902 RESID 135 (K): H 8.405 8.405 7.780 0.625 RESID 136 (A): N 123.900 123.900 124.092 -0.192 RESID 136 (A): HA 4.184 4.184 2.160 2.024 RESID 136 (A): CA 53.210 53.210 54.908 -1.698 RESID 136 (A): CB 18.770 18.770 18.513 0.257 RESID 136 (A): H 8.085 8.085 7.689 0.397 RESID 137 (L): N 120.600 120.600 121.339 -0.739 RESID 137 (L): HA 4.244 4.244 3.844 0.400 RESID 137 (L): CA 55.947 55.947 58.323 -2.376 RESID 137 (L): CB 42.238 42.238 41.701 0.537 RESID 137 (L): H 8.191 8.191 7.553 0.638 RESID 138 (R): HA 4.166 4.166 4.077 0.089 RESID 138 (R): H 8.099 8.099 7.513 0.586 RESID 139 (R): HA 4.203 4.203 4.354 -0.151 RESID 139 (R): H 8.163 8.163 8.020 0.143 RESID 140 (H): HA 4.503 4.503 4.523 -0.020 RESID 140 (H): H 8.447 8.447 7.608 0.839 RESID 141 (R): HA 4.167 4.167 4.080 0.087 RESID 141 (R): H 8.320 8.320 7.993 0.327 RESID 142 (F): N 120.300 120.300 118.812 1.488 RESID 142 (F): HA 4.517 4.517 4.363 0.154 RESID 142 (F): CA 58.131 58.131 61.839 -3.708 RESID 142 (F): CB 39.350 39.350 39.173 0.177 RESID 142 (F): H 8.301 8.301 8.114 0.187 RESID 143 (L): N 122.800 122.800 120.469 2.331 RESID 143 (L): HA 4.242 4.242 4.160 0.082 RESID 143 (L): CA 56.093 56.093 58.313 -2.220 RESID 143 (L): CB 42.024 42.024 42.704 -0.680 RESID 143 (L): H 8.270 8.270 7.899 0.371 RESID 144 (W): HA 4.439 4.439 4.588 -0.149 RESID 144 (W): H 8.043 8.043 8.930 -0.887 RESID 145 (Q): N 120.900 120.900 117.046 3.854 RESID 145 (Q): HA 4.090 4.090 4.250 -0.160 RESID 145 (Q): CA 56.491 56.491 57.871 -1.380 RESID 145 (Q): CB 29.260 29.260 28.937 0.323 RESID 145 (Q): H 8.037 8.037 8.414 -0.377 RESID 146 (R): HA 4.080 4.080 4.472 -0.392 RESID 146 (R): H 8.069 8.069 7.818 0.251 RESID 147 (R): HA 4.080 4.080 4.570 -0.490 RESID 147 (R): H 8.069 8.069 7.828 0.241 RESID 148 (Q): N 121.600 121.600 119.199 2.401 RESID 148 (Q): HA 4.075 4.075 4.221 -0.146 RESID 148 (Q): CA 55.961 55.961 58.837 -2.876 RESID 148 (Q): CB 29.310 29.310 27.148 2.162 RESID 148 (Q): H 8.370 8.370 8.715 -0.345 RESID 149 (R): HA 4.061 4.061 3.966 0.095 RESID 149 (R): H 8.195 8.195 8.136 0.059 RESID 150 (A): N 126.000 126.000 119.674 6.326 RESID 150 (A): HA 4.256 4.256 3.800 0.456 RESID 150 (A): CA 52.310 52.310 53.916 -1.605 RESID 150 (A): H 8.380 8.380 8.412 -0.032 N HA C CA CB H RESID 132 (A): 2.113 0.176 ----- -1.448 0.049 1.156 RESID 133 (L): 1.159 0.593 ----- -1.728 1.619 0.520 RESID 134 (K): 1.696 0.201 ----- -1.994 0.409 0.552 RESID 135 (K): -1.646 0.210 ----- -2.488 0.902 0.625 RESID 136 (A): -0.192 2.024 ----- -1.698 0.257 0.397 RESID 137 (L): -0.739 0.400 ----- -2.376 0.537 0.638 RESID 138 (R): ----- 0.089 ----- ----- ----- 0.586 RESID 139 (R): ----- -0.151 ----- ----- ----- 0.143 RESID 140 (H): ----- -0.020 ----- ----- ----- 0.839 RESID 141 (R): ----- 0.087 ----- ----- ----- 0.327 RESID 142 (F): 1.488 0.154 ----- -3.708 0.177 0.187 RESID 143 (L): 2.331 0.082 ----- -2.220 -0.680 0.371 RESID 144 (W): ----- -0.149 ----- ----- ----- -0.887 RESID 145 (Q): 3.854 -0.160 ----- -1.380 0.323 -0.377 RESID 146 (R): ----- -0.392 ----- ----- ----- 0.251 RESID 147 (R): ----- -0.490 ----- ----- ----- 0.241 RESID 148 (Q): 2.401 -0.146 ----- -2.876 2.162 -0.345 RESID 149 (R): ----- 0.095 ----- ----- ----- 0.059 RESID 150 (A): 6.326 0.456 ----- -1.605 ----- -0.032 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 11 Average Difference: -1.708 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 20 Average Difference: -0.153 +/- 0.513 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: 2.240 ppm Count: 11 Average Difference: 2.138 +/- 0.701 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 10 Average Difference: -0.576 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 20 Average Difference: -0.272 +/- 0.456 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.083 0.001 RESID 131 (E): H 8.553 8.553 8.420 0.133 RESID 132 (A): N 123.300 123.300 121.689 1.611 RESID 132 (A): HA 4.160 4.160 3.981 0.179 RESID 132 (A): CA 53.690 53.690 54.999 -1.309 RESID 132 (A): CB 18.500 18.500 18.645 -0.145 RESID 132 (A): H 8.601 8.601 7.448 1.153 RESID 133 (L): N 120.400 120.400 120.048 0.352 RESID 133 (L): HA 4.213 4.213 3.492 0.721 RESID 133 (L): CA 55.950 55.950 59.145 -3.195 RESID 133 (L): CB 42.020 42.020 41.407 0.613 RESID 133 (L): H 7.984 7.984 7.445 0.539 RESID 134 (K): N 120.700 120.700 118.049 2.651 RESID 134 (K): HA 4.140 4.140 3.887 0.253 RESID 134 (K): CA 57.790 57.790 59.941 -2.151 RESID 134 (K): CB 32.690 32.690 32.389 0.301 RESID 134 (K): H 7.988 7.988 7.447 0.541 RESID 135 (K): N 120.900 120.900 122.684 -1.784 RESID 135 (K): HA 4.122 4.122 3.887 0.235 RESID 135 (K): CA 57.638 57.638 60.778 -3.140 RESID 135 (K): CB 32.860 32.860 31.991 0.869 RESID 135 (K): H 8.405 8.405 7.792 0.613 RESID 136 (A): N 123.900 123.900 123.515 0.385 RESID 136 (A): HA 4.184 4.184 2.106 2.078 RESID 136 (A): CA 53.210 53.210 54.912 -1.702 RESID 136 (A): CB 18.770 18.770 18.541 0.229 RESID 136 (A): H 8.085 8.085 7.584 0.501 RESID 137 (L): N 120.600 120.600 120.620 -0.020 RESID 137 (L): HA 4.244 4.244 3.916 0.328 RESID 137 (L): CA 55.947 55.947 57.763 -1.816 RESID 137 (L): CB 42.238 42.238 40.540 1.698 RESID 137 (L): H 8.191 8.191 7.598 0.593 RESID 138 (R): HA 4.166 4.166 4.074 0.092 RESID 138 (R): H 8.099 8.099 7.538 0.561 RESID 139 (R): HA 4.203 4.203 4.413 -0.210 RESID 139 (R): H 8.163 8.163 8.038 0.125 RESID 140 (H): HA 4.503 4.503 4.552 -0.049 RESID 140 (H): H 8.447 8.447 7.639 0.808 RESID 141 (R): HA 4.167 4.167 4.020 0.147 RESID 141 (R): H 8.320 8.320 8.625 -0.305 RESID 142 (F): N 120.300 120.300 118.923 1.377 RESID 142 (F): HA 4.517 4.517 4.408 0.109 RESID 142 (F): CA 58.131 58.131 61.287 -3.156 RESID 142 (F): CB 39.350 39.350 39.088 0.262 RESID 142 (F): H 8.301 8.301 8.117 0.184 RESID 143 (L): N 122.800 122.800 121.225 1.575 RESID 143 (L): HA 4.242 4.242 4.179 0.063 RESID 143 (L): CA 56.093 56.093 57.880 -1.787 RESID 143 (L): CB 42.024 42.024 42.649 -0.625 RESID 143 (L): H 8.270 8.270 7.872 0.398 RESID 144 (W): HA 4.439 4.439 4.529 -0.090 RESID 144 (W): H 8.043 8.043 8.921 -0.878 RESID 145 (Q): N 120.900 120.900 117.027 3.873 RESID 145 (Q): HA 4.090 4.090 4.237 -0.147 RESID 145 (Q): CA 56.491 56.491 57.861 -1.370 RESID 145 (Q): CB 29.260 29.260 28.937 0.323 RESID 145 (Q): H 8.037 8.037 8.405 -0.368 RESID 146 (R): HA 4.080 4.080 4.480 -0.400 RESID 146 (R): H 8.069 8.069 7.791 0.278 RESID 147 (R): HA 4.080 4.080 4.474 -0.394 RESID 147 (R): H 8.069 8.069 7.745 0.324 RESID 148 (Q): N 121.600 121.600 119.072 2.528 RESID 148 (Q): HA 4.075 4.075 4.179 -0.104 RESID 148 (Q): CA 55.961 55.961 58.792 -2.831 RESID 148 (Q): CB 29.310 29.310 27.131 2.179 RESID 148 (Q): H 8.370 8.370 8.569 -0.199 RESID 149 (R): HA 4.061 4.061 3.963 0.098 RESID 149 (R): H 8.195 8.195 8.116 0.079 RESID 150 (A): N 126.000 126.000 119.659 6.341 RESID 150 (A): HA 4.256 4.256 3.796 0.460 RESID 150 (A): CA 52.310 52.310 53.912 -1.602 RESID 150 (A): H 8.380 8.380 8.394 -0.014 N HA C CA CB H RESID 132 (A): 1.611 0.179 ----- -1.309 -0.145 1.153 RESID 133 (L): 0.352 0.721 ----- -3.195 0.613 0.539 RESID 134 (K): 2.651 0.253 ----- -2.151 0.301 0.541 RESID 135 (K): -1.784 0.235 ----- -3.140 0.869 0.613 RESID 136 (A): 0.385 2.078 ----- -1.702 0.229 0.501 RESID 137 (L): -0.020 0.328 ----- -1.816 1.698 0.593 RESID 138 (R): ----- 0.092 ----- ----- ----- 0.561 RESID 139 (R): ----- -0.210 ----- ----- ----- 0.125 RESID 140 (H): ----- -0.049 ----- ----- ----- 0.808 RESID 141 (R): ----- 0.147 ----- ----- ----- -0.305 RESID 142 (F): 1.377 0.109 ----- -3.156 0.262 0.184 RESID 143 (L): 1.575 0.063 ----- -1.787 -0.625 0.398 RESID 144 (W): ----- -0.090 ----- ----- ----- -0.878 RESID 145 (Q): 3.873 -0.147 ----- -1.370 0.323 -0.368 RESID 146 (R): ----- -0.400 ----- ----- ----- 0.278 RESID 147 (R): ----- -0.394 ----- ----- ----- 0.324 RESID 148 (Q): 2.528 -0.104 ----- -2.831 2.179 -0.199 RESID 149 (R): ----- 0.098 ----- ----- ----- 0.079 RESID 150 (A): 6.341 0.460 ----- -1.602 ----- -0.014 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 11 Average Difference: -1.717 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.537 ppm Count: 20 Average Difference: -0.168 +/- 0.523 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: 2.300 ppm Count: 11 Average Difference: 2.187 +/- 0.748 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 10 Average Difference: -0.570 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 20 Average Difference: -0.253 +/- 0.461 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.094 -0.010 RESID 131 (E): H 8.553 8.553 8.399 0.154 RESID 132 (A): N 123.300 123.300 121.385 1.915 RESID 132 (A): HA 4.160 4.160 4.043 0.117 RESID 132 (A): CA 53.690 53.690 55.057 -1.367 RESID 132 (A): CB 18.500 18.500 18.397 0.103 RESID 132 (A): H 8.601 8.601 7.483 1.118 RESID 133 (L): N 120.400 120.400 119.306 1.094 RESID 133 (L): HA 4.213 4.213 3.740 0.473 RESID 133 (L): CA 55.950 55.950 57.801 -1.851 RESID 133 (L): CB 42.020 42.020 40.465 1.555 RESID 133 (L): H 7.984 7.984 7.554 0.430 RESID 134 (K): N 120.700 120.700 118.944 1.756 RESID 134 (K): HA 4.140 4.140 4.115 0.025 RESID 134 (K): CA 57.790 57.790 59.343 -1.554 RESID 134 (K): CB 32.690 32.690 32.356 0.334 RESID 134 (K): H 7.988 7.988 7.487 0.501 RESID 135 (K): N 120.900 120.900 122.737 -1.837 RESID 135 (K): HA 4.122 4.122 3.963 0.159 RESID 135 (K): CA 57.638 57.638 60.420 -2.782 RESID 135 (K): CB 32.860 32.860 32.100 0.760 RESID 135 (K): H 8.405 8.405 7.919 0.486 RESID 136 (A): N 123.900 123.900 124.708 -0.808 RESID 136 (A): HA 4.184 4.184 4.039 0.145 RESID 136 (A): CA 53.210 53.210 55.915 -2.705 RESID 136 (A): CB 18.770 18.770 19.016 -0.246 RESID 136 (A): H 8.085 8.085 8.120 -0.035 RESID 137 (L): N 120.600 120.600 120.780 -0.180 RESID 137 (L): HA 4.244 4.244 4.037 0.207 RESID 137 (L): CA 55.947 55.947 58.491 -2.544 RESID 137 (L): CB 42.238 42.238 41.246 0.992 RESID 137 (L): H 8.191 8.191 7.834 0.357 RESID 138 (R): HA 4.166 4.166 3.976 0.190 RESID 138 (R): H 8.099 8.099 7.747 0.352 RESID 139 (R): HA 4.203 4.203 4.375 -0.172 RESID 139 (R): H 8.163 8.163 8.518 -0.355 RESID 140 (H): HA 4.503 4.503 4.609 -0.106 RESID 140 (H): H 8.447 8.447 7.717 0.730 RESID 141 (R): HA 4.167 4.167 4.035 0.132 RESID 141 (R): H 8.320 8.320 7.965 0.355 RESID 142 (F): N 120.300 120.300 118.913 1.387 RESID 142 (F): HA 4.517 4.517 4.359 0.158 RESID 142 (F): CA 58.131 58.131 61.236 -3.105 RESID 142 (F): CB 39.350 39.350 39.019 0.331 RESID 142 (F): H 8.301 8.301 8.082 0.219 RESID 143 (L): N 122.800 122.800 121.408 1.392 RESID 143 (L): HA 4.242 4.242 4.236 0.006 RESID 143 (L): CA 56.093 56.093 57.897 -1.804 RESID 143 (L): CB 42.024 42.024 42.780 -0.756 RESID 143 (L): H 8.270 8.270 7.901 0.369 RESID 144 (W): HA 4.439 4.439 4.530 -0.091 RESID 144 (W): H 8.043 8.043 8.943 -0.900 RESID 145 (Q): N 120.900 120.900 117.022 3.878 RESID 145 (Q): HA 4.090 4.090 4.230 -0.140 RESID 145 (Q): CA 56.491 56.491 57.853 -1.363 RESID 145 (Q): CB 29.260 29.260 28.926 0.334 RESID 145 (Q): H 8.037 8.037 8.401 -0.364 RESID 146 (R): HA 4.080 4.080 4.466 -0.386 RESID 146 (R): H 8.069 8.069 7.790 0.279 RESID 147 (R): HA 4.080 4.080 4.489 -0.409 RESID 147 (R): H 8.069 8.069 7.736 0.333 RESID 148 (Q): N 121.600 121.600 119.299 2.301 RESID 148 (Q): HA 4.075 4.075 4.179 -0.104 RESID 148 (Q): CA 55.961 55.961 58.728 -2.767 RESID 148 (Q): CB 29.310 29.310 27.178 2.132 RESID 148 (Q): H 8.370 8.370 8.566 -0.196 RESID 149 (R): HA 4.061 4.061 3.962 0.099 RESID 149 (R): H 8.195 8.195 8.098 0.097 RESID 150 (A): N 126.000 126.000 119.650 6.350 RESID 150 (A): HA 4.256 4.256 3.787 0.469 RESID 150 (A): CA 52.310 52.310 53.908 -1.598 RESID 150 (A): H 8.380 8.380 8.385 -0.005 N HA C CA CB H RESID 132 (A): 1.915 0.117 ----- -1.367 0.103 1.118 RESID 133 (L): 1.094 0.473 ----- -1.851 1.555 0.430 RESID 134 (K): 1.756 0.025 ----- -1.554 0.334 0.501 RESID 135 (K): -1.837 0.159 ----- -2.782 0.760 0.486 RESID 136 (A): -0.808 0.145 ----- -2.705 -0.246 -0.035 RESID 137 (L): -0.180 0.207 ----- -2.544 0.992 0.357 RESID 138 (R): ----- 0.190 ----- ----- ----- 0.352 RESID 139 (R): ----- -0.172 ----- ----- ----- -0.355 RESID 140 (H): ----- -0.106 ----- ----- ----- 0.730 RESID 141 (R): ----- 0.132 ----- ----- ----- 0.355 RESID 142 (F): 1.387 0.158 ----- -3.105 0.331 0.219 RESID 143 (L): 1.392 0.006 ----- -1.804 -0.756 0.369 RESID 144 (W): ----- -0.091 ----- ----- ----- -0.900 RESID 145 (Q): 3.878 -0.140 ----- -1.363 0.334 -0.364 RESID 146 (R): ----- -0.386 ----- ----- ----- 0.279 RESID 147 (R): ----- -0.409 ----- ----- ----- 0.333 RESID 148 (Q): 2.301 -0.104 ----- -2.767 2.132 -0.196 RESID 149 (R): ----- 0.099 ----- ----- ----- 0.097 RESID 150 (A): 6.350 0.469 ----- -1.598 ----- -0.005 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 11 Average Difference: -1.568 +/- 2.224 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 20 Average Difference: -0.038 +/- 0.230 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: 2.220 ppm Count: 11 Average Difference: 2.131 +/- 0.652 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 10 Average Difference: -0.554 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 20 Average Difference: -0.196 +/- 0.434 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.078 0.006 RESID 131 (E): H 8.553 8.553 8.400 0.153 RESID 132 (A): N 123.300 123.300 120.451 2.849 RESID 132 (A): HA 4.160 4.160 3.991 0.169 RESID 132 (A): CA 53.690 53.690 54.980 -1.290 RESID 132 (A): CB 18.500 18.500 18.555 -0.055 RESID 132 (A): H 8.601 8.601 7.451 1.150 RESID 133 (L): N 120.400 120.400 118.000 2.400 RESID 133 (L): HA 4.213 4.213 3.546 0.667 RESID 133 (L): CA 55.950 55.950 58.661 -2.711 RESID 133 (L): CB 42.020 42.020 41.418 0.602 RESID 133 (L): H 7.984 7.984 7.274 0.710 RESID 134 (K): N 120.700 120.700 120.052 0.648 RESID 134 (K): HA 4.140 4.140 3.928 0.212 RESID 134 (K): CA 57.790 57.790 59.364 -1.574 RESID 134 (K): CB 32.690 32.690 32.377 0.313 RESID 134 (K): H 7.988 7.988 7.475 0.513 RESID 135 (K): N 120.900 120.900 122.225 -1.325 RESID 135 (K): HA 4.122 4.122 3.907 0.215 RESID 135 (K): CA 57.638 57.638 60.245 -2.607 RESID 135 (K): CB 32.860 32.860 31.920 0.940 RESID 135 (K): H 8.405 8.405 7.715 0.690 RESID 136 (A): N 123.900 123.900 124.224 -0.324 RESID 136 (A): HA 4.184 4.184 2.122 2.062 RESID 136 (A): CA 53.210 53.210 54.959 -1.749 RESID 136 (A): CB 18.770 18.770 18.453 0.317 RESID 136 (A): H 8.085 8.085 7.659 0.426 RESID 137 (L): N 120.600 120.600 119.288 1.312 RESID 137 (L): HA 4.244 4.244 3.812 0.432 RESID 137 (L): CA 55.947 55.947 58.715 -2.768 RESID 137 (L): CB 42.238 42.238 41.270 0.967 RESID 137 (L): H 8.191 8.191 7.578 0.613 RESID 138 (R): HA 4.166 4.166 4.099 0.067 RESID 138 (R): H 8.099 8.099 7.525 0.574 RESID 139 (R): HA 4.203 4.203 4.389 -0.186 RESID 139 (R): H 8.163 8.163 8.015 0.148 RESID 140 (H): HA 4.503 4.503 4.553 -0.050 RESID 140 (H): H 8.447 8.447 7.640 0.807 RESID 141 (R): HA 4.167 4.167 4.016 0.151 RESID 141 (R): H 8.320 8.320 7.918 0.402 RESID 142 (F): N 120.300 120.300 118.794 1.506 RESID 142 (F): HA 4.517 4.517 4.387 0.130 RESID 142 (F): CA 58.131 58.131 61.626 -3.495 RESID 142 (F): CB 39.350 39.350 39.237 0.113 RESID 142 (F): H 8.301 8.301 8.127 0.174 RESID 143 (L): N 122.800 122.800 120.949 1.851 RESID 143 (L): HA 4.242 4.242 4.185 0.057 RESID 143 (L): CA 56.093 56.093 57.919 -1.826 RESID 143 (L): CB 42.024 42.024 42.669 -0.645 RESID 143 (L): H 8.270 8.270 7.892 0.378 RESID 144 (W): HA 4.439 4.439 4.526 -0.087 RESID 144 (W): H 8.043 8.043 8.921 -0.878 RESID 145 (Q): N 120.900 120.900 117.023 3.877 RESID 145 (Q): HA 4.090 4.090 4.237 -0.147 RESID 145 (Q): CA 56.491 56.491 57.863 -1.372 RESID 145 (Q): CB 29.260 29.260 28.938 0.322 RESID 145 (Q): H 8.037 8.037 8.403 -0.366 RESID 146 (R): HA 4.080 4.080 4.482 -0.402 RESID 146 (R): H 8.069 8.069 7.791 0.278 RESID 147 (R): HA 4.080 4.080 4.477 -0.397 RESID 147 (R): H 8.069 8.069 7.746 0.323 RESID 148 (Q): N 121.600 121.600 119.081 2.519 RESID 148 (Q): HA 4.075 4.075 4.172 -0.097 RESID 148 (Q): CA 55.961 55.961 58.786 -2.825 RESID 148 (Q): CB 29.310 29.310 27.125 2.185 RESID 148 (Q): H 8.370 8.370 8.565 -0.195 RESID 149 (R): HA 4.061 4.061 3.955 0.106 RESID 149 (R): H 8.195 8.195 8.027 0.168 RESID 150 (A): N 126.000 126.000 119.610 6.390 RESID 150 (A): HA 4.256 4.256 3.800 0.456 RESID 150 (A): CA 52.310 52.310 53.928 -1.618 RESID 150 (A): H 8.380 8.380 8.396 -0.016 N HA C CA CB H RESID 132 (A): 2.849 0.169 ----- -1.290 -0.055 1.150 RESID 133 (L): 2.400 0.667 ----- -2.711 0.602 0.710 RESID 134 (K): 0.648 0.212 ----- -1.574 0.313 0.513 RESID 135 (K): -1.325 0.215 ----- -2.607 0.940 0.690 RESID 136 (A): -0.324 2.062 ----- -1.749 0.317 0.426 RESID 137 (L): 1.312 0.432 ----- -2.768 0.967 0.613 RESID 138 (R): ----- 0.067 ----- ----- ----- 0.574 RESID 139 (R): ----- -0.186 ----- ----- ----- 0.148 RESID 140 (H): ----- -0.050 ----- ----- ----- 0.807 RESID 141 (R): ----- 0.151 ----- ----- ----- 0.402 RESID 142 (F): 1.506 0.130 ----- -3.495 0.113 0.174 RESID 143 (L): 1.851 0.057 ----- -1.826 -0.645 0.378 RESID 144 (W): ----- -0.087 ----- ----- ----- -0.878 RESID 145 (Q): 3.877 -0.147 ----- -1.372 0.322 -0.366 RESID 146 (R): ----- -0.402 ----- ----- ----- 0.278 RESID 147 (R): ----- -0.397 ----- ----- ----- 0.323 RESID 148 (Q): 2.519 -0.097 ----- -2.825 2.185 -0.195 RESID 149 (R): ----- 0.106 ----- ----- ----- 0.168 RESID 150 (A): 6.390 0.456 ----- -1.618 ----- -0.016 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 11 Average Difference: -1.973 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 20 Average Difference: -0.168 +/- 0.518 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: 2.277 ppm Count: 11 Average Difference: 2.167 +/- 0.734 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 10 Average Difference: -0.506 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 20 Average Difference: -0.303 +/- 0.448 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.094 -0.010 RESID 131 (E): H 8.553 8.553 8.325 0.228 RESID 132 (A): N 123.300 123.300 121.842 1.458 RESID 132 (A): HA 4.160 4.160 4.060 0.100 RESID 132 (A): CA 53.690 53.690 54.919 -1.229 RESID 132 (A): CB 18.500 18.500 18.925 -0.425 RESID 132 (A): H 8.601 8.601 7.431 1.170 RESID 133 (L): N 120.400 120.400 119.100 1.300 RESID 133 (L): HA 4.213 4.213 3.768 0.445 RESID 133 (L): CA 55.950 55.950 57.742 -1.792 RESID 133 (L): CB 42.020 42.020 40.419 1.601 RESID 133 (L): H 7.984 7.984 7.521 0.463 RESID 134 (K): N 120.700 120.700 119.463 1.237 RESID 134 (K): HA 4.140 4.140 3.925 0.215 RESID 134 (K): CA 57.790 57.790 60.059 -2.269 RESID 134 (K): CB 32.690 32.690 32.404 0.286 RESID 134 (K): H 7.988 7.988 7.501 0.487 RESID 135 (K): N 120.900 120.900 122.399 -1.499 RESID 135 (K): HA 4.122 4.122 3.962 0.160 RESID 135 (K): CA 57.638 57.638 60.726 -3.088 RESID 135 (K): CB 32.860 32.860 32.146 0.714 RESID 135 (K): H 8.405 8.405 7.881 0.524 RESID 136 (A): N 123.900 123.900 125.017 -1.117 RESID 136 (A): HA 4.184 4.184 4.034 0.150 RESID 136 (A): CA 53.210 53.210 55.942 -2.732 RESID 136 (A): CB 18.770 18.770 19.001 -0.231 RESID 136 (A): H 8.085 8.085 8.162 -0.077 RESID 137 (L): N 120.600 120.600 119.105 1.495 RESID 137 (L): HA 4.244 4.244 3.972 0.272 RESID 137 (L): CA 55.947 55.947 58.806 -2.859 RESID 137 (L): CB 42.238 42.238 41.051 1.187 RESID 137 (L): H 8.191 8.191 7.834 0.357 RESID 138 (R): HA 4.166 4.166 3.988 0.178 RESID 138 (R): H 8.099 8.099 7.767 0.332 RESID 139 (R): HA 4.203 4.203 4.341 -0.138 RESID 139 (R): H 8.163 8.163 8.499 -0.336 RESID 140 (H): HA 4.503 4.503 4.604 -0.101 RESID 140 (H): H 8.447 8.447 7.712 0.735 RESID 141 (R): HA 4.167 4.167 4.037 0.130 RESID 141 (R): H 8.320 8.320 7.946 0.374 RESID 142 (F): N 120.300 120.300 118.775 1.525 RESID 142 (F): HA 4.517 4.517 4.350 0.167 RESID 142 (F): CA 58.131 58.131 61.591 -3.460 RESID 142 (F): CB 39.350 39.350 39.151 0.199 RESID 142 (F): H 8.301 8.301 8.094 0.207 RESID 143 (L): N 122.800 122.800 120.993 1.807 RESID 143 (L): HA 4.242 4.242 4.249 -0.007 RESID 143 (L): CA 56.093 56.093 57.986 -1.893 RESID 143 (L): CB 42.024 42.024 42.793 -0.769 RESID 143 (L): H 8.270 8.270 7.936 0.334 RESID 144 (W): HA 4.439 4.439 4.544 -0.105 RESID 144 (W): H 8.043 8.043 8.956 -0.913 RESID 145 (Q): N 120.900 120.900 117.031 3.869 RESID 145 (Q): HA 4.090 4.090 4.235 -0.145 RESID 145 (Q): CA 56.491 56.491 57.859 -1.368 RESID 145 (Q): CB 29.260 29.260 28.943 0.317 RESID 145 (Q): H 8.037 8.037 8.414 -0.377 RESID 146 (R): HA 4.080 4.080 4.500 -0.420 RESID 146 (R): H 8.069 8.069 7.788 0.281 RESID 147 (R): HA 4.080 4.080 4.558 -0.478 RESID 147 (R): H 8.069 8.069 7.758 0.311 RESID 148 (Q): N 121.600 121.600 119.118 2.482 RESID 148 (Q): HA 4.075 4.075 4.233 -0.158 RESID 148 (Q): CA 55.961 55.961 58.833 -2.872 RESID 148 (Q): CB 29.310 29.310 27.122 2.188 RESID 148 (Q): H 8.370 8.370 8.606 -0.236 RESID 149 (R): HA 4.061 4.061 3.903 0.158 RESID 149 (R): H 8.195 8.195 8.109 0.086 RESID 150 (A): N 126.000 126.000 119.517 6.483 RESID 150 (A): HA 4.256 4.256 3.693 0.563 RESID 150 (A): CA 52.310 52.310 53.897 -1.587 RESID 150 (A): H 8.380 8.380 8.374 0.006 N HA C CA CB H RESID 132 (A): 1.458 0.100 ----- -1.229 -0.425 1.170 RESID 133 (L): 1.300 0.445 ----- -1.792 1.601 0.463 RESID 134 (K): 1.237 0.215 ----- -2.269 0.286 0.487 RESID 135 (K): -1.499 0.160 ----- -3.088 0.714 0.524 RESID 136 (A): -1.117 0.150 ----- -2.732 -0.231 -0.077 RESID 137 (L): 1.495 0.272 ----- -2.859 1.187 0.357 RESID 138 (R): ----- 0.178 ----- ----- ----- 0.332 RESID 139 (R): ----- -0.138 ----- ----- ----- -0.336 RESID 140 (H): ----- -0.101 ----- ----- ----- 0.735 RESID 141 (R): ----- 0.130 ----- ----- ----- 0.374 RESID 142 (F): 1.525 0.167 ----- -3.460 0.199 0.207 RESID 143 (L): 1.807 -0.007 ----- -1.893 -0.769 0.334 RESID 144 (W): ----- -0.105 ----- ----- ----- -0.913 RESID 145 (Q): 3.869 -0.145 ----- -1.368 0.317 -0.377 RESID 146 (R): ----- -0.420 ----- ----- ----- 0.281 RESID 147 (R): ----- -0.478 ----- ----- ----- 0.311 RESID 148 (Q): 2.482 -0.158 ----- -2.872 2.188 -0.236 RESID 149 (R): ----- 0.158 ----- ----- ----- 0.086 RESID 150 (A): 6.483 0.563 ----- -1.587 ----- 0.006 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 11 Average Difference: -1.731 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 20 Average Difference: -0.049 +/- 0.255 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: 2.398 ppm Count: 11 Average Difference: 2.286 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 10 Average Difference: -0.507 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 20 Average Difference: -0.198 +/- 0.445 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.077 0.007 RESID 131 (E): H 8.553 8.553 8.327 0.226 RESID 132 (A): N 123.300 123.300 121.689 1.611 RESID 132 (A): HA 4.160 4.160 4.053 0.107 RESID 132 (A): CA 53.690 53.690 54.617 -0.927 RESID 132 (A): CB 18.500 18.500 18.972 -0.472 RESID 132 (A): H 8.601 8.601 7.368 1.233 RESID 133 (L): N 120.400 120.400 119.036 1.364 RESID 133 (L): HA 4.213 4.213 3.599 0.614 RESID 133 (L): CA 55.950 55.950 58.032 -2.082 RESID 133 (L): CB 42.020 42.020 40.523 1.497 RESID 133 (L): H 7.984 7.984 7.521 0.463 RESID 134 (K): N 120.700 120.700 118.251 2.449 RESID 134 (K): HA 4.140 4.140 4.006 0.134 RESID 134 (K): CA 57.790 57.790 59.433 -1.643 RESID 134 (K): CB 32.690 32.690 32.423 0.266 RESID 134 (K): H 7.988 7.988 7.477 0.511 RESID 135 (K): N 120.900 120.900 119.755 1.145 RESID 135 (K): HA 4.122 4.122 3.938 0.184 RESID 135 (K): CA 57.638 57.638 59.362 -1.724 RESID 135 (K): CB 32.860 32.860 31.834 1.026 RESID 135 (K): H 8.405 8.405 7.757 0.648 RESID 136 (A): N 123.900 123.900 124.308 -0.408 RESID 136 (A): HA 4.184 4.184 1.826 2.358 RESID 136 (A): CA 53.210 53.210 54.729 -1.519 RESID 136 (A): CB 18.770 18.770 18.367 0.403 RESID 136 (A): H 8.085 8.085 7.485 0.600 RESID 137 (L): N 120.600 120.600 119.198 1.402 RESID 137 (L): HA 4.244 4.244 3.799 0.445 RESID 137 (L): CA 55.947 55.947 58.714 -2.767 RESID 137 (L): CB 42.238 42.238 41.231 1.007 RESID 137 (L): H 8.191 8.191 7.542 0.649 RESID 138 (R): HA 4.166 4.166 4.092 0.074 RESID 138 (R): H 8.099 8.099 7.496 0.603 RESID 139 (R): HA 4.203 4.203 4.387 -0.184 RESID 139 (R): H 8.163 8.163 7.949 0.214 RESID 140 (H): HA 4.503 4.503 4.551 -0.048 RESID 140 (H): H 8.447 8.447 7.624 0.823 RESID 141 (R): HA 4.167 4.167 4.014 0.153 RESID 141 (R): H 8.320 8.320 7.914 0.406 RESID 142 (F): N 120.300 120.300 118.804 1.496 RESID 142 (F): HA 4.517 4.517 4.386 0.131 RESID 142 (F): CA 58.131 58.131 61.624 -3.493 RESID 142 (F): CB 39.350 39.350 39.236 0.114 RESID 142 (F): H 8.301 8.301 8.127 0.174 RESID 143 (L): N 122.800 122.800 120.957 1.843 RESID 143 (L): HA 4.242 4.242 4.186 0.056 RESID 143 (L): CA 56.093 56.093 57.913 -1.820 RESID 143 (L): CB 42.024 42.024 42.672 -0.648 RESID 143 (L): H 8.270 8.270 7.888 0.382 RESID 144 (W): HA 4.439 4.439 4.525 -0.086 RESID 144 (W): H 8.043 8.043 8.919 -0.876 RESID 145 (Q): N 120.900 120.900 117.030 3.870 RESID 145 (Q): HA 4.090 4.090 4.236 -0.146 RESID 145 (Q): CA 56.491 56.491 57.864 -1.373 RESID 145 (Q): CB 29.260 29.260 28.935 0.325 RESID 145 (Q): H 8.037 8.037 8.404 -0.367 RESID 146 (R): HA 4.080 4.080 4.481 -0.401 RESID 146 (R): H 8.069 8.069 7.791 0.278 RESID 147 (R): HA 4.080 4.080 4.474 -0.394 RESID 147 (R): H 8.069 8.069 7.743 0.326 RESID 148 (Q): N 121.600 121.600 119.073 2.527 RESID 148 (Q): HA 4.075 4.075 4.170 -0.095 RESID 148 (Q): CA 55.961 55.961 58.791 -2.830 RESID 148 (Q): CB 29.310 29.310 27.129 2.181 RESID 148 (Q): H 8.370 8.370 8.562 -0.192 RESID 149 (R): HA 4.061 4.061 3.951 0.110 RESID 149 (R): H 8.195 8.195 8.118 0.077 RESID 150 (A): N 126.000 126.000 119.584 6.416 RESID 150 (A): HA 4.256 4.256 3.797 0.459 RESID 150 (A): CA 52.310 52.310 53.925 -1.615 RESID 150 (A): H 8.380 8.380 8.391 -0.011 N HA C CA CB H RESID 132 (A): 1.611 0.107 ----- -0.927 -0.472 1.233 RESID 133 (L): 1.364 0.614 ----- -2.082 1.497 0.463 RESID 134 (K): 2.449 0.134 ----- -1.643 0.266 0.511 RESID 135 (K): 1.145 0.184 ----- -1.724 1.026 0.648 RESID 136 (A): -0.408 2.358 ----- -1.519 0.403 0.600 RESID 137 (L): 1.402 0.445 ----- -2.767 1.007 0.649 RESID 138 (R): ----- 0.074 ----- ----- ----- 0.603 RESID 139 (R): ----- -0.184 ----- ----- ----- 0.214 RESID 140 (H): ----- -0.048 ----- ----- ----- 0.823 RESID 141 (R): ----- 0.153 ----- ----- ----- 0.406 RESID 142 (F): 1.496 0.131 ----- -3.493 0.114 0.174 RESID 143 (L): 1.843 0.056 ----- -1.820 -0.648 0.382 RESID 144 (W): ----- -0.086 ----- ----- ----- -0.876 RESID 145 (Q): 3.870 -0.146 ----- -1.373 0.325 -0.367 RESID 146 (R): ----- -0.401 ----- ----- ----- 0.278 RESID 147 (R): ----- -0.394 ----- ----- ----- 0.326 RESID 148 (Q): 2.527 -0.095 ----- -2.830 2.181 -0.192 RESID 149 (R): ----- 0.110 ----- ----- ----- 0.077 RESID 150 (A): 6.416 0.459 ----- -1.615 ----- -0.011 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 11 Average Difference: -2.156 +/- 1.759 ppm DATA CS_STAT_INFO HA RMS: 0.586 ppm Count: 20 Average Difference: -0.174 +/- 0.574 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: 2.107 ppm Count: 11 Average Difference: 1.981 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 10 Average Difference: -0.570 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 20 Average Difference: -0.308 +/- 0.453 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.076 0.008 RESID 131 (E): H 8.553 8.553 8.451 0.102 RESID 132 (A): N 123.300 123.300 121.483 1.817 RESID 132 (A): HA 4.160 4.160 4.039 0.121 RESID 132 (A): CA 53.690 53.690 55.100 -1.410 RESID 132 (A): CB 18.500 18.500 18.244 0.257 RESID 132 (A): H 8.601 8.601 7.429 1.172 RESID 133 (L): N 120.400 120.400 119.355 1.045 RESID 133 (L): HA 4.213 4.213 3.709 0.504 RESID 133 (L): CA 55.950 55.950 57.822 -1.872 RESID 133 (L): CB 42.020 42.020 40.439 1.581 RESID 133 (L): H 7.984 7.984 7.525 0.459 RESID 134 (K): N 120.700 120.700 118.936 1.764 RESID 134 (K): HA 4.140 4.140 4.059 0.081 RESID 134 (K): CA 57.790 57.790 59.540 -1.750 RESID 134 (K): CB 32.690 32.690 32.343 0.347 RESID 134 (K): H 7.988 7.988 7.491 0.497 RESID 135 (K): N 120.900 120.900 122.739 -1.839 RESID 135 (K): HA 4.122 4.122 3.953 0.169 RESID 135 (K): CA 57.638 57.638 60.501 -2.863 RESID 135 (K): CB 32.860 32.860 32.142 0.718 RESID 135 (K): H 8.405 8.405 7.870 0.535 RESID 136 (A): N 123.900 123.900 124.985 -1.085 RESID 136 (A): HA 4.184 4.184 3.974 0.210 RESID 136 (A): CA 53.210 53.210 55.896 -2.686 RESID 136 (A): CB 18.770 18.770 18.953 -0.183 RESID 136 (A): H 8.085 8.085 8.159 -0.074 RESID 137 (L): N 120.600 120.600 119.316 1.284 RESID 137 (L): HA 4.244 4.244 3.870 0.374 RESID 137 (L): CA 55.947 55.947 58.780 -2.833 RESID 137 (L): CB 42.238 42.238 41.204 1.034 RESID 137 (L): H 8.191 8.191 7.809 0.382 RESID 138 (R): HA 4.166 4.166 3.971 0.195 RESID 138 (R): H 8.099 8.099 7.708 0.391 RESID 139 (R): HA 4.203 4.203 4.322 -0.119 RESID 139 (R): H 8.163 8.163 8.478 -0.315 RESID 140 (H): HA 4.503 4.503 4.542 -0.039 RESID 140 (H): H 8.447 8.447 7.651 0.796 RESID 141 (R): HA 4.167 4.167 4.032 0.135 RESID 141 (R): H 8.320 8.320 7.904 0.416 RESID 142 (F): N 120.300 120.300 118.759 1.541 RESID 142 (F): HA 4.517 4.517 4.343 0.174 RESID 142 (F): CA 58.131 58.131 61.584 -3.453 RESID 142 (F): CB 39.350 39.350 39.138 0.212 RESID 142 (F): H 8.301 8.301 8.072 0.229 RESID 143 (L): N 122.800 122.800 120.961 1.839 RESID 143 (L): HA 4.242 4.242 4.257 -0.015 RESID 143 (L): CA 56.093 56.093 58.004 -1.911 RESID 143 (L): CB 42.024 42.024 42.802 -0.778 RESID 143 (L): H 8.270 8.270 7.931 0.339 RESID 144 (W): HA 4.439 4.439 4.563 -0.124 RESID 144 (W): H 8.043 8.043 8.957 -0.914 RESID 145 (Q): N 120.900 120.900 117.041 3.859 RESID 145 (Q): HA 4.090 4.090 4.239 -0.149 RESID 145 (Q): CA 56.491 56.491 57.868 -1.377 RESID 145 (Q): CB 29.260 29.260 28.931 0.329 RESID 145 (Q): H 8.037 8.037 8.415 -0.378 RESID 146 (R): HA 4.080 4.080 4.480 -0.400 RESID 146 (R): H 8.069 8.069 7.806 0.263 RESID 147 (R): HA 4.080 4.080 4.488 -0.408 RESID 147 (R): H 8.069 8.069 7.766 0.303 RESID 148 (Q): N 121.600 121.600 119.098 2.502 RESID 148 (Q): HA 4.075 4.075 4.170 -0.095 RESID 148 (Q): CA 55.961 55.961 58.793 -2.832 RESID 148 (Q): CB 29.310 29.310 27.127 2.183 RESID 148 (Q): H 8.370 8.370 8.603 -0.233 RESID 149 (R): HA 4.061 4.061 3.943 0.118 RESID 149 (R): H 8.195 8.195 8.109 0.086 RESID 150 (A): N 126.000 126.000 119.631 6.369 RESID 150 (A): HA 4.256 4.256 3.777 0.479 RESID 150 (A): CA 52.310 52.310 53.898 -1.588 RESID 150 (A): H 8.380 8.380 8.380 0.000 N HA C CA CB H RESID 132 (A): 1.817 0.121 ----- -1.410 0.257 1.172 RESID 133 (L): 1.045 0.504 ----- -1.872 1.581 0.459 RESID 134 (K): 1.764 0.081 ----- -1.750 0.347 0.497 RESID 135 (K): -1.839 0.169 ----- -2.863 0.718 0.535 RESID 136 (A): -1.085 0.210 ----- -2.686 -0.183 -0.074 RESID 137 (L): 1.284 0.374 ----- -2.833 1.034 0.382 RESID 138 (R): ----- 0.195 ----- ----- ----- 0.391 RESID 139 (R): ----- -0.119 ----- ----- ----- -0.315 RESID 140 (H): ----- -0.039 ----- ----- ----- 0.796 RESID 141 (R): ----- 0.135 ----- ----- ----- 0.416 RESID 142 (F): 1.541 0.174 ----- -3.453 0.212 0.229 RESID 143 (L): 1.839 -0.015 ----- -1.911 -0.778 0.339 RESID 144 (W): ----- -0.124 ----- ----- ----- -0.914 RESID 145 (Q): 3.859 -0.149 ----- -1.377 0.329 -0.378 RESID 146 (R): ----- -0.400 ----- ----- ----- 0.263 RESID 147 (R): ----- -0.408 ----- ----- ----- 0.303 RESID 148 (Q): 2.502 -0.095 ----- -2.832 2.183 -0.233 RESID 149 (R): ----- 0.118 ----- ----- ----- 0.086 RESID 150 (A): 6.369 0.479 ----- -1.588 ----- 0.000 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 11 Average Difference: -1.736 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 20 Average Difference: -0.061 +/- 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: 2.336 ppm Count: 11 Average Difference: 2.234 +/- 0.714 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 10 Average Difference: -0.570 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 20 Average Difference: -0.203 +/- 0.452 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.079 0.005 RESID 131 (E): H 8.553 8.553 8.410 0.143 RESID 132 (A): N 123.300 123.300 121.668 1.632 RESID 132 (A): HA 4.160 4.160 3.971 0.189 RESID 132 (A): CA 53.690 53.690 55.129 -1.439 RESID 132 (A): CB 18.500 18.500 18.521 -0.021 RESID 132 (A): H 8.601 8.601 7.455 1.146 RESID 133 (L): N 120.400 120.400 119.238 1.162 RESID 133 (L): HA 4.213 4.213 3.575 0.638 RESID 133 (L): CA 55.950 55.950 57.651 -1.701 RESID 133 (L): CB 42.020 42.020 40.371 1.649 RESID 133 (L): H 7.984 7.984 7.460 0.524 RESID 134 (K): N 120.700 120.700 118.914 1.786 RESID 134 (K): HA 4.140 4.140 4.032 0.108 RESID 134 (K): CA 57.790 57.790 59.371 -1.581 RESID 134 (K): CB 32.690 32.690 32.344 0.346 RESID 134 (K): H 7.988 7.988 7.393 0.595 RESID 135 (K): N 120.900 120.900 122.662 -1.762 RESID 135 (K): HA 4.122 4.122 3.875 0.247 RESID 135 (K): CA 57.638 57.638 60.772 -3.134 RESID 135 (K): CB 32.860 32.860 31.995 0.865 RESID 135 (K): H 8.405 8.405 7.757 0.648 RESID 136 (A): N 123.900 123.900 123.810 0.090 RESID 136 (A): HA 4.184 4.184 1.978 2.206 RESID 136 (A): CA 53.210 53.210 54.965 -1.754 RESID 136 (A): CB 18.770 18.770 18.430 0.340 RESID 136 (A): H 8.085 8.085 7.574 0.510 RESID 137 (L): N 120.600 120.600 119.062 1.538 RESID 137 (L): HA 4.244 4.244 3.719 0.525 RESID 137 (L): CA 55.947 55.947 58.763 -2.816 RESID 137 (L): CB 42.238 42.238 41.054 1.184 RESID 137 (L): H 8.191 8.191 7.542 0.649 RESID 138 (R): HA 4.166 4.166 4.080 0.086 RESID 138 (R): H 8.099 8.099 7.477 0.622 RESID 139 (R): HA 4.203 4.203 4.360 -0.157 RESID 139 (R): H 8.163 8.163 7.978 0.185 RESID 140 (H): HA 4.503 4.503 4.445 0.058 RESID 140 (H): H 8.447 8.447 7.557 0.890 RESID 141 (R): HA 4.167 4.167 4.002 0.165 RESID 141 (R): H 8.320 8.320 7.857 0.463 RESID 142 (F): N 120.300 120.300 118.775 1.525 RESID 142 (F): HA 4.517 4.517 4.364 0.153 RESID 142 (F): CA 58.131 58.131 61.614 -3.483 RESID 142 (F): CB 39.350 39.350 39.237 0.113 RESID 142 (F): H 8.301 8.301 8.093 0.208 RESID 143 (L): N 122.800 122.800 121.088 1.712 RESID 143 (L): HA 4.242 4.242 4.177 0.065 RESID 143 (L): CA 56.093 56.093 57.800 -1.707 RESID 143 (L): CB 42.024 42.024 42.668 -0.644 RESID 143 (L): H 8.270 8.270 7.854 0.416 RESID 144 (W): HA 4.439 4.439 4.488 -0.049 RESID 144 (W): H 8.043 8.043 8.890 -0.847 RESID 145 (Q): N 120.900 120.900 117.009 3.891 RESID 145 (Q): HA 4.090 4.090 4.221 -0.131 RESID 145 (Q): CA 56.491 56.491 57.845 -1.354 RESID 145 (Q): CB 29.260 29.260 28.929 0.331 RESID 145 (Q): H 8.037 8.037 8.384 -0.347 RESID 146 (R): HA 4.080 4.080 4.465 -0.385 RESID 146 (R): H 8.069 8.069 7.769 0.300 RESID 147 (R): HA 4.080 4.080 4.448 -0.368 RESID 147 (R): H 8.069 8.069 7.706 0.363 RESID 148 (Q): N 121.600 121.600 119.158 2.442 RESID 148 (Q): HA 4.075 4.075 4.150 -0.075 RESID 148 (Q): CA 55.961 55.961 58.721 -2.760 RESID 148 (Q): CB 29.310 29.310 27.131 2.179 RESID 148 (Q): H 8.370 8.370 8.515 -0.145 RESID 149 (R): HA 4.061 4.061 3.908 0.153 RESID 149 (R): H 8.195 8.195 8.036 0.159 RESID 150 (A): N 126.000 126.000 119.633 6.367 RESID 150 (A): HA 4.256 4.256 3.762 0.494 RESID 150 (A): CA 52.310 52.310 53.866 -1.556 RESID 150 (A): H 8.380 8.380 8.348 0.032 N HA C CA CB H RESID 132 (A): 1.632 0.189 ----- -1.439 -0.021 1.146 RESID 133 (L): 1.162 0.638 ----- -1.701 1.649 0.524 RESID 134 (K): 1.786 0.108 ----- -1.581 0.346 0.595 RESID 135 (K): -1.762 0.247 ----- -3.134 0.865 0.648 RESID 136 (A): 0.090 2.206 ----- -1.754 0.340 0.510 RESID 137 (L): 1.538 0.525 ----- -2.816 1.184 0.649 RESID 138 (R): ----- 0.086 ----- ----- ----- 0.622 RESID 139 (R): ----- -0.157 ----- ----- ----- 0.185 RESID 140 (H): ----- 0.058 ----- ----- ----- 0.890 RESID 141 (R): ----- 0.165 ----- ----- ----- 0.463 RESID 142 (F): 1.525 0.153 ----- -3.483 0.113 0.208 RESID 143 (L): 1.712 0.065 ----- -1.707 -0.644 0.416 RESID 144 (W): ----- -0.049 ----- ----- ----- -0.847 RESID 145 (Q): 3.891 -0.131 ----- -1.354 0.331 -0.347 RESID 146 (R): ----- -0.385 ----- ----- ----- 0.300 RESID 147 (R): ----- -0.368 ----- ----- ----- 0.363 RESID 148 (Q): 2.442 -0.075 ----- -2.760 2.179 -0.145 RESID 149 (R): ----- 0.153 ----- ----- ----- 0.159 RESID 150 (A): 6.367 0.494 ----- -1.556 ----- 0.032 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 11 Average Difference: -1.853 +/- 2.045 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 20 Average Difference: -0.196 +/- 0.541 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: 2.240 ppm Count: 11 Average Difference: 2.117 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 10 Average Difference: -0.634 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 20 Average Difference: -0.326 +/- 0.441 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.065 0.019 RESID 131 (E): H 8.553 8.553 8.374 0.179 RESID 132 (A): N 123.300 123.300 121.162 2.138 RESID 132 (A): HA 4.160 4.160 3.968 0.192 RESID 132 (A): CA 53.690 53.690 55.097 -1.407 RESID 132 (A): CB 18.500 18.500 18.457 0.043 RESID 132 (A): H 8.601 8.601 7.421 1.180 RESID 133 (L): N 120.400 120.400 119.042 1.358 RESID 133 (L): HA 4.213 4.213 3.578 0.635 RESID 133 (L): CA 55.950 55.950 57.698 -1.748 RESID 133 (L): CB 42.020 42.020 40.264 1.756 RESID 133 (L): H 7.984 7.984 7.413 0.571 RESID 134 (K): N 120.700 120.700 118.607 2.093 RESID 134 (K): HA 4.140 4.140 4.025 0.115 RESID 134 (K): CA 57.790 57.790 58.688 -0.898 RESID 134 (K): CB 32.690 32.690 31.942 0.748 RESID 134 (K): H 7.988 7.988 7.425 0.563 RESID 135 (K): N 120.900 120.900 122.572 -1.672 RESID 135 (K): HA 4.122 4.122 3.920 0.202 RESID 135 (K): CA 57.638 57.638 60.102 -2.465 RESID 135 (K): CB 32.860 32.860 31.932 0.928 RESID 135 (K): H 8.405 8.405 7.741 0.664 RESID 136 (A): N 123.900 123.900 124.151 -0.251 RESID 136 (A): HA 4.184 4.184 2.039 2.145 RESID 136 (A): CA 53.210 53.210 54.906 -1.696 RESID 136 (A): CB 18.770 18.770 18.402 0.368 RESID 136 (A): H 8.085 8.085 7.617 0.468 RESID 137 (L): N 120.600 120.600 119.123 1.477 RESID 137 (L): HA 4.244 4.244 3.702 0.542 RESID 137 (L): CA 55.947 55.947 58.656 -2.709 RESID 137 (L): CB 42.238 42.238 41.069 1.169 RESID 137 (L): H 8.191 8.191 7.536 0.655 RESID 138 (R): HA 4.166 4.166 4.078 0.088 RESID 138 (R): H 8.099 8.099 7.526 0.573 RESID 139 (R): HA 4.203 4.203 4.372 -0.169 RESID 139 (R): H 8.163 8.163 7.982 0.181 RESID 140 (H): HA 4.503 4.503 4.494 0.009 RESID 140 (H): H 8.447 8.447 7.579 0.868 RESID 141 (R): HA 4.167 4.167 4.012 0.155 RESID 141 (R): H 8.320 8.320 8.541 -0.221 RESID 142 (F): N 120.300 120.300 118.783 1.517 RESID 142 (F): HA 4.517 4.517 4.371 0.146 RESID 142 (F): CA 58.131 58.131 61.612 -3.481 RESID 142 (F): CB 39.350 39.350 39.232 0.118 RESID 142 (F): H 8.301 8.301 8.103 0.198 RESID 143 (L): N 122.800 122.800 121.101 1.699 RESID 143 (L): HA 4.242 4.242 4.182 0.060 RESID 143 (L): CA 56.093 56.093 57.830 -1.737 RESID 143 (L): CB 42.024 42.024 42.684 -0.660 RESID 143 (L): H 8.270 8.270 7.868 0.402 RESID 144 (W): HA 4.439 4.439 4.492 -0.053 RESID 144 (W): H 8.043 8.043 8.911 -0.868 RESID 145 (Q): N 120.900 120.900 117.007 3.893 RESID 145 (Q): HA 4.090 4.090 4.225 -0.135 RESID 145 (Q): CA 56.491 56.491 57.850 -1.359 RESID 145 (Q): CB 29.260 29.260 28.932 0.328 RESID 145 (Q): H 8.037 8.037 8.391 -0.354 RESID 146 (R): HA 4.080 4.080 4.469 -0.389 RESID 146 (R): H 8.069 8.069 7.774 0.295 RESID 147 (R): HA 4.080 4.080 4.460 -0.380 RESID 147 (R): H 8.069 8.069 7.713 0.356 RESID 148 (Q): N 121.600 121.600 119.168 2.432 RESID 148 (Q): HA 4.075 4.075 4.146 -0.071 RESID 148 (Q): CA 55.961 55.961 58.718 -2.757 RESID 148 (Q): CB 29.310 29.310 27.126 2.184 RESID 148 (Q): H 8.370 8.370 8.520 -0.150 RESID 149 (R): HA 4.061 4.061 3.925 0.136 RESID 149 (R): H 8.195 8.195 8.081 0.114 RESID 150 (A): N 126.000 126.000 119.583 6.417 RESID 150 (A): HA 4.256 4.256 3.770 0.486 RESID 150 (A): CA 52.310 52.310 53.891 -1.581 RESID 150 (A): H 8.380 8.380 8.362 0.018 N HA C CA CB H RESID 132 (A): 2.138 0.192 ----- -1.407 0.043 1.180 RESID 133 (L): 1.358 0.635 ----- -1.748 1.756 0.571 RESID 134 (K): 2.093 0.115 ----- -0.898 0.748 0.563 RESID 135 (K): -1.672 0.202 ----- -2.465 0.928 0.664 RESID 136 (A): -0.251 2.145 ----- -1.696 0.368 0.468 RESID 137 (L): 1.477 0.542 ----- -2.709 1.169 0.655 RESID 138 (R): ----- 0.088 ----- ----- ----- 0.573 RESID 139 (R): ----- -0.169 ----- ----- ----- 0.181 RESID 140 (H): ----- 0.009 ----- ----- ----- 0.868 RESID 141 (R): ----- 0.155 ----- ----- ----- -0.221 RESID 142 (F): 1.517 0.146 ----- -3.481 0.118 0.198 RESID 143 (L): 1.699 0.060 ----- -1.737 -0.660 0.402 RESID 144 (W): ----- -0.053 ----- ----- ----- -0.868 RESID 145 (Q): 3.893 -0.135 ----- -1.359 0.328 -0.354 RESID 146 (R): ----- -0.389 ----- ----- ----- 0.295 RESID 147 (R): ----- -0.380 ----- ----- ----- 0.356 RESID 148 (Q): 2.432 -0.071 ----- -2.757 2.184 -0.150 RESID 149 (R): ----- 0.136 ----- ----- ----- 0.114 RESID 150 (A): 6.417 0.486 ----- -1.581 ----- 0.018 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 11 Average Difference: -1.918 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 20 Average Difference: -0.187 +/- 0.531 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: 2.115 ppm Count: 11 Average Difference: 1.985 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 10 Average Difference: -0.698 +/- 0.847 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 20 Average Difference: -0.285 +/- 0.461 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.090 -0.006 RESID 131 (E): H 8.553 8.553 8.431 0.122 RESID 132 (A): N 123.300 123.300 121.682 1.618 RESID 132 (A): HA 4.160 4.160 3.973 0.187 RESID 132 (A): CA 53.690 53.690 55.094 -1.404 RESID 132 (A): CB 18.500 18.500 18.536 -0.036 RESID 132 (A): H 8.601 8.601 7.457 1.144 RESID 133 (L): N 120.400 120.400 119.208 1.192 RESID 133 (L): HA 4.213 4.213 3.603 0.610 RESID 133 (L): CA 55.950 55.950 57.668 -1.718 RESID 133 (L): CB 42.020 42.020 40.395 1.625 RESID 133 (L): H 7.984 7.984 7.511 0.473 RESID 134 (K): N 120.700 120.700 118.932 1.768 RESID 134 (K): HA 4.140 4.140 3.981 0.159 RESID 134 (K): CA 57.790 57.790 59.496 -1.706 RESID 134 (K): CB 32.690 32.690 32.297 0.393 RESID 134 (K): H 7.988 7.988 7.411 0.577 RESID 135 (K): N 120.900 120.900 122.527 -1.627 RESID 135 (K): HA 4.122 4.122 3.912 0.210 RESID 135 (K): CA 57.638 57.638 60.093 -2.455 RESID 135 (K): CB 32.860 32.860 31.945 0.915 RESID 135 (K): H 8.405 8.405 7.739 0.666 RESID 136 (A): N 123.900 123.900 124.197 -0.297 RESID 136 (A): HA 4.184 4.184 2.096 2.088 RESID 136 (A): CA 53.210 53.210 54.959 -1.749 RESID 136 (A): CB 18.770 18.770 18.450 0.320 RESID 136 (A): H 8.085 8.085 7.642 0.443 RESID 137 (L): N 120.600 120.600 119.067 1.533 RESID 137 (L): HA 4.244 4.244 3.815 0.429 RESID 137 (L): CA 55.947 55.947 58.687 -2.740 RESID 137 (L): CB 42.238 42.238 41.152 1.086 RESID 137 (L): H 8.191 8.191 7.571 0.620 RESID 138 (R): HA 4.166 4.166 4.103 0.063 RESID 138 (R): H 8.099 8.099 7.528 0.571 RESID 139 (R): HA 4.203 4.203 4.391 -0.188 RESID 139 (R): H 8.163 8.163 8.011 0.152 RESID 140 (H): HA 4.503 4.503 4.551 -0.048 RESID 140 (H): H 8.447 8.447 7.636 0.811 RESID 141 (R): HA 4.167 4.167 4.015 0.152 RESID 141 (R): H 8.320 8.320 7.916 0.404 RESID 142 (F): N 120.300 120.300 118.808 1.492 RESID 142 (F): HA 4.517 4.517 4.388 0.129 RESID 142 (F): CA 58.131 58.131 61.607 -3.476 RESID 142 (F): CB 39.350 39.350 39.229 0.121 RESID 142 (F): H 8.301 8.301 8.127 0.174 RESID 143 (L): N 122.800 122.800 120.957 1.843 RESID 143 (L): HA 4.242 4.242 4.185 0.057 RESID 143 (L): CA 56.093 56.093 57.920 -1.827 RESID 143 (L): CB 42.024 42.024 42.671 -0.647 RESID 143 (L): H 8.270 8.270 7.889 0.381 RESID 144 (W): HA 4.439 4.439 4.529 -0.090 RESID 144 (W): H 8.043 8.043 8.920 -0.877 RESID 145 (Q): N 120.900 120.900 117.027 3.873 RESID 145 (Q): HA 4.090 4.090 4.237 -0.147 RESID 145 (Q): CA 56.491 56.491 57.860 -1.369 RESID 145 (Q): CB 29.260 29.260 28.936 0.324 RESID 145 (Q): H 8.037 8.037 8.405 -0.368 RESID 146 (R): HA 4.080 4.080 4.480 -0.400 RESID 146 (R): H 8.069 8.069 7.791 0.278 RESID 147 (R): HA 4.080 4.080 4.472 -0.392 RESID 147 (R): H 8.069 8.069 7.745 0.324 RESID 148 (Q): N 121.600 121.600 119.070 2.530 RESID 148 (Q): HA 4.075 4.075 4.175 -0.100 RESID 148 (Q): CA 55.961 55.961 58.788 -2.827 RESID 148 (Q): CB 29.310 29.310 27.127 2.183 RESID 148 (Q): H 8.370 8.370 8.568 -0.198 RESID 149 (R): HA 4.061 4.061 3.959 0.102 RESID 149 (R): H 8.195 8.195 8.099 0.096 RESID 150 (A): N 126.000 126.000 119.664 6.336 RESID 150 (A): HA 4.256 4.256 3.799 0.457 RESID 150 (A): CA 52.310 52.310 53.910 -1.600 RESID 150 (A): H 8.380 8.380 8.393 -0.013 N HA C CA CB H RESID 132 (A): 1.618 0.187 ----- -1.404 -0.036 1.144 RESID 133 (L): 1.192 0.610 ----- -1.718 1.625 0.473 RESID 134 (K): 1.768 0.159 ----- -1.706 0.393 0.577 RESID 135 (K): -1.627 0.210 ----- -2.455 0.915 0.666 RESID 136 (A): -0.297 2.088 ----- -1.749 0.320 0.443 RESID 137 (L): 1.533 0.429 ----- -2.740 1.086 0.620 RESID 138 (R): ----- 0.063 ----- ----- ----- 0.571 RESID 139 (R): ----- -0.188 ----- ----- ----- 0.152 RESID 140 (H): ----- -0.048 ----- ----- ----- 0.811 RESID 141 (R): ----- 0.152 ----- ----- ----- 0.404 RESID 142 (F): 1.492 0.129 ----- -3.476 0.121 0.174 RESID 143 (L): 1.843 0.057 ----- -1.827 -0.647 0.381 RESID 144 (W): ----- -0.090 ----- ----- ----- -0.877 RESID 145 (Q): 3.873 -0.147 ----- -1.369 0.324 -0.368 RESID 146 (R): ----- -0.400 ----- ----- ----- 0.278 RESID 147 (R): ----- -0.392 ----- ----- ----- 0.324 RESID 148 (Q): 2.530 -0.100 ----- -2.827 2.183 -0.198 RESID 149 (R): ----- 0.102 ----- ----- ----- 0.096 RESID 150 (A): 6.336 0.457 ----- -1.600 ----- -0.013 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 11 Average Difference: -1.842 +/- 2.052 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 20 Average Difference: -0.164 +/- 0.520 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: 2.180 ppm Count: 11 Average Difference: 2.079 +/- 0.687 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 10 Average Difference: -0.628 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 20 Average Difference: -0.289 +/- 0.442 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 131 (E): HA 4.084 4.084 4.079 0.005 RESID 131 (E): H 8.553 8.553 8.397 0.156 RESID 132 (A): N 123.300 123.300 121.803 1.497 RESID 132 (A): HA 4.160 4.160 3.921 0.239 RESID 132 (A): CA 53.690 53.690 54.941 -1.251 RESID 132 (A): CB 18.500 18.500 18.406 0.094 RESID 132 (A): H 8.601 8.601 7.436 1.165 RESID 133 (L): N 120.400 120.400 119.341 1.059 RESID 133 (L): HA 4.213 4.213 3.636 0.577 RESID 133 (L): CA 55.950 55.950 57.589 -1.639 RESID 133 (L): CB 42.020 42.020 40.456 1.564 RESID 133 (L): H 7.984 7.984 7.454 0.530 RESID 134 (K): N 120.700 120.700 118.986 1.714 RESID 134 (K): HA 4.140 4.140 4.103 0.037 RESID 134 (K): CA 57.790 57.790 58.447 -0.657 RESID 134 (K): CB 32.690 32.690 31.805 0.885 RESID 134 (K): H 7.988 7.988 7.487 0.501 RESID 135 (K): N 120.900 120.900 123.078 -2.178 RESID 135 (K): HA 4.122 4.122 3.898 0.224 RESID 135 (K): CA 57.638 57.638 60.066 -2.428 RESID 135 (K): CB 32.860 32.860 31.957 0.902 RESID 135 (K): H 8.405 8.405 7.785 0.620 RESID 136 (A): N 123.900 123.900 123.933 -0.033 RESID 136 (A): HA 4.184 4.184 2.153 2.031 RESID 136 (A): CA 53.210 53.210 54.954 -1.744 RESID 136 (A): CB 18.770 18.770 18.489 0.281 RESID 136 (A): H 8.085 8.085 7.620 0.465 RESID 137 (L): N 120.600 120.600 120.334 0.266 RESID 137 (L): HA 4.244 4.244 3.883 0.361 RESID 137 (L): CA 55.947 55.947 58.334 -2.387 RESID 137 (L): CB 42.238 42.238 41.077 1.161 RESID 137 (L): H 8.191 8.191 7.545 0.646 RESID 138 (R): HA 4.166 4.166 4.082 0.084 RESID 138 (R): H 8.099 8.099 7.555 0.544 RESID 139 (R): HA 4.203 4.203 4.391 -0.188 RESID 139 (R): H 8.163 8.163 8.028 0.135 RESID 140 (H): HA 4.503 4.503 4.552 -0.049 RESID 140 (H): H 8.447 8.447 7.636 0.811 RESID 141 (R): HA 4.167 4.167 4.016 0.151 RESID 141 (R): H 8.320 8.320 7.913 0.407 RESID 142 (F): N 120.300 120.300 118.810 1.490 RESID 142 (F): HA 4.517 4.517 4.386 0.131 RESID 142 (F): CA 58.131 58.131 61.628 -3.497 RESID 142 (F): CB 39.350 39.350 39.232 0.118 RESID 142 (F): H 8.301 8.301 8.121 0.180 RESID 143 (L): N 122.800 122.800 120.941 1.859 RESID 143 (L): HA 4.242 4.242 4.184 0.058 RESID 143 (L): CA 56.093 56.093 57.919 -1.826 RESID 143 (L): CB 42.024 42.024 42.668 -0.644 RESID 143 (L): H 8.270 8.270 7.890 0.380 RESID 144 (W): HA 4.439 4.439 4.528 -0.089 RESID 144 (W): H 8.043 8.043 8.917 -0.874 RESID 145 (Q): N 120.900 120.900 117.030 3.870 RESID 145 (Q): HA 4.090 4.090 4.237 -0.147 RESID 145 (Q): CA 56.491 56.491 57.867 -1.376 RESID 145 (Q): CB 29.260 29.260 28.939 0.321 RESID 145 (Q): H 8.037 8.037 8.405 -0.368 RESID 146 (R): HA 4.080 4.080 4.481 -0.401 RESID 146 (R): H 8.069 8.069 7.792 0.278 RESID 147 (R): HA 4.080 4.080 4.478 -0.398 RESID 147 (R): H 8.069 8.069 7.745 0.324 RESID 148 (Q): N 121.600 121.600 119.073 2.527 RESID 148 (Q): HA 4.075 4.075 4.180 -0.105 RESID 148 (Q): CA 55.961 55.961 58.790 -2.829 RESID 148 (Q): CB 29.310 29.310 27.133 2.178 RESID 148 (Q): H 8.370 8.370 8.569 -0.199 RESID 149 (R): HA 4.061 4.061 3.960 0.101 RESID 149 (R): H 8.195 8.195 8.128 0.067 RESID 150 (A): N 126.000 126.000 119.604 6.396 RESID 150 (A): HA 4.256 4.256 3.797 0.459 RESID 150 (A): CA 52.310 52.310 53.926 -1.616 RESID 150 (A): H 8.380 8.380 8.396 -0.016 N HA C CA CB H RESID 132 (A): 1.497 0.239 ----- -1.251 0.094 1.165 RESID 133 (L): 1.059 0.577 ----- -1.639 1.564 0.530 RESID 134 (K): 1.714 0.037 ----- -0.657 0.885 0.501 RESID 135 (K): -2.178 0.224 ----- -2.428 0.902 0.620 RESID 136 (A): -0.033 2.031 ----- -1.744 0.281 0.465 RESID 137 (L): 0.266 0.361 ----- -2.387 1.161 0.646 RESID 138 (R): ----- 0.084 ----- ----- ----- 0.544 RESID 139 (R): ----- -0.188 ----- ----- ----- 0.135 RESID 140 (H): ----- -0.049 ----- ----- ----- 0.811 RESID 141 (R): ----- 0.151 ----- ----- ----- 0.407 RESID 142 (F): 1.490 0.131 ----- -3.497 0.118 0.180 RESID 143 (L): 1.859 0.058 ----- -1.826 -0.644 0.380 RESID 144 (W): ----- -0.089 ----- ----- ----- -0.874 RESID 145 (Q): 3.870 -0.147 ----- -1.376 0.321 -0.368 RESID 146 (R): ----- -0.401 ----- ----- ----- 0.278 RESID 147 (R): ----- -0.398 ----- ----- ----- 0.324 RESID 148 (Q): 2.527 -0.105 ----- -2.829 2.178 -0.199 RESID 149 (R): ----- 0.101 ----- ----- ----- 0.067 RESID 150 (A): 6.396 0.459 ----- -1.616 ----- -0.016 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 11 Average Difference: -1.679 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 20 Average Difference: -0.154 +/- 0.508 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: 2.076 ppm Count: 11 Average Difference: 1.932 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 10 Average Difference: -0.686 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 20 Average Difference: -0.288 +/- 0.442 ppm