For BMRB entry 25917: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 122.804 -5.136 RESID 2 (C): HA 5.094 5.094 4.651 0.443 RESID 2 (C): CA 51.805 51.805 57.362 -5.557 RESID 2 (C): CB 40.451 40.451 28.903 11.548 RESID 2 (C): H 8.171 8.171 8.676 -0.505 RESID 3 (Q): N 117.434 117.434 126.320 -8.886 RESID 3 (Q): HA 4.517 4.517 4.028 0.489 RESID 3 (Q): CA 52.011 52.011 54.553 -2.542 RESID 3 (Q): CB 28.970 28.970 28.878 0.091 RESID 3 (Q): H 9.221 9.221 8.332 0.889 RESID 4 (K): HA 3.708 3.708 4.127 -0.419 RESID 4 (K): CA 52.506 52.506 55.294 -2.788 RESID 4 (K): CB 29.985 29.985 31.497 -1.512 RESID 4 (K): H 5.270 5.270 6.752 -1.482 RESID 5 (W): N 118.577 118.577 122.702 -4.125 RESID 5 (W): HA 4.317 4.317 4.156 0.161 RESID 5 (W): CA 56.591 56.591 59.016 -2.425 RESID 5 (W): CB 25.632 25.632 28.763 -3.131 RESID 5 (W): H 7.941 7.941 8.045 -0.104 RESID 6 (M): N 118.041 118.041 118.108 -0.067 RESID 6 (M): HA 3.924 3.924 4.921 -0.997 RESID 6 (M): CA 53.883 53.883 56.700 -2.817 RESID 6 (M): CB 27.846 27.846 31.487 -3.641 RESID 6 (M): H 9.139 9.139 8.715 0.424 RESID 7 (W): N 121.757 121.757 125.350 -3.593 RESID 7 (W): HA 5.075 5.075 5.378 -0.303 RESID 7 (W): CA 53.113 53.113 56.230 -3.117 RESID 7 (W): CB 26.919 26.919 33.697 -6.778 RESID 7 (W): H 8.676 8.676 8.584 0.092 RESID 8 (T): N 112.611 112.611 112.443 0.168 RESID 8 (T): HA 4.576 4.576 4.592 -0.016 RESID 8 (T): CA 60.134 60.134 61.390 -1.256 RESID 8 (T): CB 67.139 67.139 70.286 -3.147 RESID 8 (T): H 8.533 8.533 8.412 0.121 RESID 9 (C): N 116.041 116.041 122.448 -6.407 RESID 9 (C): HA 5.198 5.198 4.793 0.405 RESID 9 (C): CA 50.915 50.915 57.010 -6.095 RESID 9 (C): CB 45.428 45.428 29.424 16.005 RESID 9 (C): H 7.841 7.841 8.747 -0.906 RESID 10 (D): N 118.399 118.399 121.017 -2.618 RESID 10 (D): HA 4.433 4.433 4.840 -0.407 RESID 10 (D): CA 51.222 51.222 53.103 -1.881 RESID 10 (D): CB 37.016 37.016 43.837 -6.821 RESID 10 (D): H 8.744 8.744 8.142 0.602 RESID 11 (S): N 112.253 112.253 114.892 -2.639 RESID 11 (S): HA 4.124 4.124 4.308 -0.184 RESID 11 (S): CA 59.020 59.020 61.158 -2.138 RESID 11 (S): CB 60.066 60.066 63.417 -3.351 RESID 11 (S): H 8.424 8.424 8.530 -0.106 RESID 12 (E): N 124.186 124.186 119.696 4.490 RESID 12 (E): HA 4.481 4.481 4.245 0.236 RESID 12 (E): CA 53.836 53.836 57.767 -3.931 RESID 12 (E): CB 26.863 26.863 29.812 -2.949 RESID 12 (E): H 8.239 8.239 8.261 -0.022 RESID 13 (R): N 116.195 116.195 120.044 -3.849 RESID 13 (R): HA 4.557 4.557 4.240 0.317 RESID 13 (R): CA 51.992 51.992 56.457 -4.465 RESID 13 (R): CB 26.776 26.776 29.998 -3.222 RESID 13 (R): H 8.194 8.194 8.345 -0.151 RESID 14 (K): N 121.150 121.150 124.347 -3.197 RESID 14 (K): HA 4.405 4.405 4.583 -0.178 RESID 14 (K): CA 53.159 53.159 54.978 -1.819 RESID 14 (K): CB 31.014 31.014 34.621 -3.607 RESID 14 (K): H 7.969 7.969 8.254 -0.285 RESID 15 (C): N 119.435 119.435 123.070 -3.635 RESID 15 (C): HA 4.937 4.937 4.719 0.218 RESID 15 (C): CA 53.093 53.093 58.691 -5.598 RESID 15 (C): CB 38.004 38.004 25.964 12.040 RESID 15 (C): H 9.162 9.162 8.684 0.478 RESID 16 (C): N 120.864 120.864 125.194 -4.330 RESID 16 (C): HA 4.555 4.555 4.180 0.375 RESID 16 (C): CA 51.362 51.362 60.457 -9.095 RESID 16 (C): CB 37.233 37.233 26.839 10.394 RESID 16 (C): H 9.123 9.123 8.724 0.399 RESID 17 (E): N 118.077 118.077 119.811 -1.734 RESID 17 (E): HA 4.083 4.083 3.851 0.232 RESID 17 (E): CA 54.840 54.840 56.327 -1.487 RESID 17 (E): CB 25.898 25.898 28.956 -3.058 RESID 17 (E): H 8.305 8.305 8.871 -0.566 RESID 18 (G): N 111.182 111.182 106.417 4.765 RESID 18 (G): CA 42.012 42.012 45.298 -3.286 RESID 18 (G): H 8.861 8.861 8.117 0.744 RESID 19 (M): N 117.827 117.827 118.872 -1.045 RESID 19 (M): HA 5.097 5.097 4.565 0.532 RESID 19 (M): CA 51.128 51.128 54.454 -3.326 RESID 19 (M): CB 34.904 34.904 35.123 -0.219 RESID 19 (M): H 7.528 7.528 7.673 -0.145 RESID 20 (V): N 116.719 116.719 122.864 -6.145 RESID 20 (V): HA 4.473 4.473 4.166 0.307 RESID 20 (V): CA 56.451 56.451 61.355 -4.904 RESID 20 (V): CB 32.117 32.117 33.801 -1.684 RESID 20 (V): H 9.110 9.110 8.487 0.623 RESID 21 (C): N 122.699 122.699 128.273 -5.574 RESID 21 (C): HA 4.808 4.808 4.743 0.065 RESID 21 (C): CA 52.509 52.509 58.740 -6.231 RESID 21 (C): CB 37.078 37.078 26.041 11.037 RESID 21 (C): H 8.943 8.943 8.706 0.237 RESID 22 (R): N 134.904 134.904 126.996 7.908 RESID 22 (R): HA 4.522 4.522 4.501 0.021 RESID 22 (R): CA 52.576 52.576 55.310 -2.735 RESID 22 (R): CB 33.792 33.792 31.519 2.273 RESID 22 (R): H 8.248 8.248 8.343 -0.095 RESID 23 (L): N 123.936 123.936 120.791 3.145 RESID 23 (L): HA 3.723 3.723 3.946 -0.223 RESID 23 (L): CA 58.762 58.762 56.663 2.099 RESID 23 (L): CB 37.343 37.343 41.961 -4.618 RESID 23 (L): H 8.108 8.108 8.293 -0.185 RESID 24 (W): N 123.699 123.699 116.640 7.059 RESID 24 (W): HA 5.319 5.319 5.199 0.120 RESID 24 (W): CA 53.633 53.633 55.281 -1.648 RESID 24 (W): CB 29.503 29.503 31.994 -2.491 RESID 24 (W): H 8.115 8.115 7.801 0.314 RESID 25 (C): N 118.684 118.684 124.606 -5.922 RESID 25 (C): HA 4.915 4.915 4.999 -0.084 RESID 25 (C): CA 53.656 53.656 58.933 -5.277 RESID 25 (C): CB 37.264 37.264 26.655 10.609 RESID 25 (C): H 8.671 8.671 9.155 -0.484 RESID 26 (K): N 124.865 124.865 122.678 2.187 RESID 26 (K): HA 4.973 4.973 4.728 0.245 RESID 26 (K): CA 52.104 52.104 54.340 -2.236 RESID 26 (K): CB 32.887 32.887 36.204 -3.317 RESID 26 (K): H 9.316 9.316 8.248 1.068 RESID 27 (K): N 119.792 119.792 120.441 -0.649 RESID 27 (K): HA 4.303 4.303 4.377 -0.074 RESID 27 (K): C 54.469 54.469 176.115 -121.646 RESID 27 (K): CB 30.360 30.360 33.117 -2.757 RESID 27 (K): H 8.461 8.461 8.069 0.392 RESID 28 (K): N 122.343 122.343 125.447 -3.104 RESID 28 (K): HA 4.106 4.106 4.417 -0.311 RESID 28 (K): CA 53.883 53.883 56.520 -2.637 RESID 28 (K): CB 30.390 30.390 31.305 -0.915 RESID 28 (K): H 8.157 8.157 8.579 -0.422 RESID 29 (L): N 118.006 118.006 121.519 -3.513 RESID 29 (L): HA 4.320 4.320 4.242 0.078 RESID 29 (L): CA 52.134 52.134 55.692 -3.558 RESID 29 (L): CB 26.262 26.262 41.485 -15.223 RESID 29 (L): H 8.290 8.290 8.630 -0.340 N HA C CA CB H RESID 3 (Q): -8.886 0.489 ----- -2.542 0.091 0.889 RESID 4 (K): ----- -0.419 ----- -2.788 -1.512 -1.482 RESID 5 (W): -4.125 0.161 ----- -2.425 -3.131 -0.104 RESID 6 (M): -0.067 -0.997 ----- -2.817 -3.641 0.424 RESID 7 (W): -3.593 -0.303 ----- -3.117 -6.778 0.092 RESID 8 (T): 0.168 -0.016 ----- -1.256 -3.147 0.121 RESID 9 (C): -6.407 0.405 ----- -6.095 16.005 -0.906 RESID 10 (D): -2.618 -0.407 ----- -1.881 -6.821 0.602 RESID 11 (S): -2.639 -0.184 ----- -2.138 -3.351 -0.106 RESID 12 (E): 4.490 0.236 ----- -3.931 -2.949 -0.022 RESID 13 (R): -3.849 0.317 ----- -4.465 -3.222 -0.151 RESID 14 (K): -3.197 -0.178 ----- -1.819 -3.607 -0.285 RESID 15 (C): -3.635 0.218 ----- -5.598 12.040 0.478 RESID 16 (C): -4.330 0.375 ----- -9.095 10.394 0.399 RESID 17 (E): -1.734 0.232 ----- -1.487 -3.058 -0.566 RESID 18 (G): 4.765 ----- ----- -3.286 ----- 0.744 RESID 19 (M): -1.045 0.532 ----- -3.326 -0.219 -0.145 RESID 20 (V): -6.145 0.307 ----- -4.904 -1.684 0.623 RESID 21 (C): -5.574 0.065 ----- -6.231 11.037 0.237 RESID 22 (R): 7.908 0.021 ----- -2.735 2.273 -0.095 RESID 23 (L): 3.145 -0.223 ----- 2.099 -4.618 -0.185 RESID 24 (W): 7.059 0.120 ----- -1.648 -2.491 0.314 RESID 25 (C): -5.922 -0.084 ----- -5.277 10.609 -0.484 RESID 26 (K): 2.187 0.245 ----- -2.236 -3.317 1.068 RESID 27 (K): -0.649 -0.074 -121.646 ----- -2.757 0.392 RESID 28 (K): -3.104 -0.311 ----- -2.637 -0.915 -0.422 RESID 29 (L): -3.513 0.078 ----- -3.558 -15.223 -0.340 DATA CS_STAT_INFO N RMS: 4.503 ppm Count: 27 Average Difference: 1.720 +/- 4.241 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 29 Average Difference: -0.073 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 121.646 ppm Count: 1 Average Difference: 121.646 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.954 ppm Count: 27 Average Difference: 3.361 +/- 2.123 ppm DATA CS_STAT_INFO CB RMS: 7.055 ppm Count: 27 Average Difference: -0.058 +/- 7.190 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 28 Average Difference: -0.021 +/- 0.559 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 119.249 -1.581 RESID 2 (C): HA 5.094 5.094 4.420 0.674 RESID 2 (C): CA 51.805 51.805 58.228 -6.423 RESID 2 (C): CB 40.451 40.451 30.286 10.165 RESID 2 (C): H 8.171 8.171 7.148 1.023 RESID 3 (Q): N 117.434 117.434 121.313 -3.879 RESID 3 (Q): HA 4.517 4.517 3.099 1.418 RESID 3 (Q): CA 52.011 52.011 54.202 -2.191 RESID 3 (Q): CB 28.970 28.970 28.158 0.812 RESID 3 (Q): H 9.221 9.221 8.452 0.769 RESID 4 (K): HA 3.708 3.708 4.258 -0.550 RESID 4 (K): CA 52.506 52.506 55.580 -3.074 RESID 4 (K): CB 29.985 29.985 32.790 -2.805 RESID 4 (K): H 5.270 5.270 6.452 -1.182 RESID 5 (W): N 118.577 118.577 124.404 -5.827 RESID 5 (W): HA 4.317 4.317 4.177 0.140 RESID 5 (W): CA 56.591 56.591 59.033 -2.442 RESID 5 (W): CB 25.632 25.632 28.838 -3.206 RESID 5 (W): H 7.941 7.941 8.048 -0.107 RESID 6 (M): N 118.041 118.041 119.398 -1.357 RESID 6 (M): HA 3.924 3.924 5.087 -1.163 RESID 6 (M): CA 53.883 53.883 56.796 -2.913 RESID 6 (M): CB 27.846 27.846 31.437 -3.591 RESID 6 (M): H 9.139 9.139 8.112 1.027 RESID 7 (W): N 121.757 121.757 124.827 -3.070 RESID 7 (W): HA 5.075 5.075 5.229 -0.154 RESID 7 (W): CA 53.113 53.113 56.511 -3.398 RESID 7 (W): CB 26.919 26.919 32.886 -5.966 RESID 7 (W): H 8.676 8.676 8.295 0.381 RESID 8 (T): N 112.611 112.611 112.304 0.307 RESID 8 (T): HA 4.576 4.576 4.675 -0.099 RESID 8 (T): CA 60.134 60.134 60.919 -0.785 RESID 8 (T): CB 67.139 67.139 70.451 -3.312 RESID 8 (T): H 8.533 8.533 8.477 0.056 RESID 9 (C): N 116.041 116.041 119.768 -3.727 RESID 9 (C): HA 5.198 5.198 4.834 0.364 RESID 9 (C): CA 50.915 50.915 56.876 -5.961 RESID 9 (C): CB 45.428 45.428 30.618 14.810 RESID 9 (C): H 7.841 7.841 8.641 -0.800 RESID 10 (D): N 118.399 118.399 119.934 -1.535 RESID 10 (D): HA 4.433 4.433 4.888 -0.455 RESID 10 (D): CA 51.222 51.222 53.354 -2.132 RESID 10 (D): CB 37.016 37.016 44.981 -7.965 RESID 10 (D): H 8.744 8.744 8.554 0.190 RESID 11 (S): N 112.253 112.253 115.220 -2.967 RESID 11 (S): HA 4.124 4.124 4.204 -0.080 RESID 11 (S): CA 59.020 59.020 60.913 -1.893 RESID 11 (S): CB 60.066 60.066 63.546 -3.480 RESID 11 (S): H 8.424 8.424 8.628 -0.204 RESID 12 (E): N 124.186 124.186 119.538 4.648 RESID 12 (E): HA 4.481 4.481 4.272 0.209 RESID 12 (E): CA 53.836 53.836 57.075 -3.239 RESID 12 (E): CB 26.863 26.863 29.988 -3.125 RESID 12 (E): H 8.239 8.239 8.131 0.108 RESID 13 (R): N 116.195 116.195 121.885 -5.690 RESID 13 (R): HA 4.557 4.557 4.243 0.314 RESID 13 (R): CA 51.992 51.992 56.074 -4.082 RESID 13 (R): CB 26.776 26.776 29.647 -2.871 RESID 13 (R): H 8.194 8.194 8.220 -0.026 RESID 14 (K): N 121.150 121.150 124.776 -3.626 RESID 14 (K): HA 4.405 4.405 4.620 -0.215 RESID 14 (K): CA 53.159 53.159 55.156 -1.997 RESID 14 (K): CB 31.014 31.014 35.254 -4.240 RESID 14 (K): H 7.969 7.969 8.136 -0.167 RESID 15 (C): N 119.435 119.435 120.672 -1.237 RESID 15 (C): HA 4.937 4.937 4.575 0.362 RESID 15 (C): CA 53.093 53.093 58.979 -5.886 RESID 15 (C): CB 38.004 38.004 26.361 11.643 RESID 15 (C): H 9.162 9.162 8.702 0.460 RESID 16 (C): N 120.864 120.864 124.833 -3.969 RESID 16 (C): HA 4.555 4.555 4.248 0.307 RESID 16 (C): CA 51.362 51.362 60.265 -8.903 RESID 16 (C): CB 37.233 37.233 26.933 10.300 RESID 16 (C): H 9.123 9.123 8.629 0.494 RESID 17 (E): N 118.077 118.077 119.244 -1.167 RESID 17 (E): HA 4.083 4.083 3.963 0.120 RESID 17 (E): CA 54.840 54.840 56.559 -1.719 RESID 17 (E): CB 25.898 25.898 29.137 -3.239 RESID 17 (E): H 8.305 8.305 8.936 -0.631 RESID 18 (G): N 111.182 111.182 107.031 4.151 RESID 18 (G): CA 42.012 42.012 45.760 -3.748 RESID 18 (G): H 8.861 8.861 8.171 0.690 RESID 19 (M): N 117.827 117.827 118.781 -0.954 RESID 19 (M): HA 5.097 5.097 4.436 0.661 RESID 19 (M): CA 51.128 51.128 55.060 -3.932 RESID 19 (M): CB 34.904 34.904 34.736 0.168 RESID 19 (M): H 7.528 7.528 7.571 -0.043 RESID 20 (V): N 116.719 116.719 122.980 -6.261 RESID 20 (V): HA 4.473 4.473 4.160 0.313 RESID 20 (V): CA 56.451 56.451 61.752 -5.301 RESID 20 (V): CB 32.117 32.117 33.397 -1.280 RESID 20 (V): H 9.110 9.110 8.172 0.938 RESID 21 (C): N 122.699 122.699 129.128 -6.429 RESID 21 (C): HA 4.808 4.808 4.680 0.128 RESID 21 (C): CA 52.509 52.509 59.086 -6.577 RESID 21 (C): CB 37.078 37.078 25.713 11.365 RESID 21 (C): H 8.943 8.943 8.837 0.106 RESID 22 (R): N 134.904 134.904 125.736 9.168 RESID 22 (R): HA 4.522 4.522 4.509 0.013 RESID 22 (R): CA 52.576 52.576 54.861 -2.285 RESID 22 (R): CB 33.792 33.792 31.598 2.194 RESID 22 (R): H 8.248 8.248 8.376 -0.128 RESID 23 (L): N 123.936 123.936 120.745 3.191 RESID 23 (L): HA 3.723 3.723 3.892 -0.169 RESID 23 (L): CA 58.762 58.762 57.011 1.751 RESID 23 (L): CB 37.343 37.343 41.928 -4.585 RESID 23 (L): H 8.108 8.108 8.394 -0.286 RESID 24 (W): N 123.699 123.699 116.045 7.654 RESID 24 (W): HA 5.319 5.319 5.264 0.055 RESID 24 (W): CA 53.633 53.633 55.074 -1.441 RESID 24 (W): CB 29.503 29.503 32.115 -2.612 RESID 24 (W): H 8.115 8.115 7.776 0.339 RESID 25 (C): N 118.684 118.684 123.414 -4.730 RESID 25 (C): HA 4.915 4.915 5.055 -0.140 RESID 25 (C): CA 53.656 53.656 59.222 -5.566 RESID 25 (C): CB 37.264 37.264 27.236 10.028 RESID 25 (C): H 8.671 8.671 9.185 -0.514 RESID 26 (K): N 124.865 124.865 123.826 1.039 RESID 26 (K): HA 4.973 4.973 4.905 0.068 RESID 26 (K): CA 52.104 52.104 55.428 -3.324 RESID 26 (K): CB 32.887 32.887 37.462 -4.575 RESID 26 (K): H 9.316 9.316 8.144 1.172 RESID 27 (K): N 119.792 119.792 118.857 0.935 RESID 27 (K): HA 4.303 4.303 4.526 -0.223 RESID 27 (K): C 54.469 54.469 175.444 -120.975 RESID 27 (K): CB 30.360 30.360 34.091 -3.731 RESID 27 (K): H 8.461 8.461 8.262 0.199 RESID 28 (K): N 122.343 122.343 120.796 1.547 RESID 28 (K): HA 4.106 4.106 4.346 -0.240 RESID 28 (K): CA 53.883 53.883 55.638 -1.755 RESID 28 (K): CB 30.390 30.390 31.794 -1.404 RESID 28 (K): H 8.157 8.157 8.452 -0.295 RESID 29 (L): N 118.006 118.006 126.311 -8.305 RESID 29 (L): HA 4.320 4.320 4.101 0.219 RESID 29 (L): CA 52.134 52.134 54.449 -2.315 RESID 29 (L): CB 26.262 26.262 40.769 -14.507 RESID 29 (L): H 8.290 8.290 8.609 -0.319 N HA C CA CB H RESID 3 (Q): -3.879 1.418 ----- -2.191 0.812 0.769 RESID 4 (K): ----- -0.550 ----- -3.074 -2.805 -1.182 RESID 5 (W): -5.827 0.140 ----- -2.442 -3.206 -0.107 RESID 6 (M): -1.357 -1.163 ----- -2.913 -3.591 1.027 RESID 7 (W): -3.070 -0.154 ----- -3.398 -5.966 0.381 RESID 8 (T): 0.307 -0.099 ----- -0.785 -3.312 0.056 RESID 9 (C): -3.727 0.364 ----- -5.961 14.810 -0.800 RESID 10 (D): -1.535 -0.455 ----- -2.132 -7.965 0.190 RESID 11 (S): -2.967 -0.080 ----- -1.893 -3.480 -0.204 RESID 12 (E): 4.648 0.209 ----- -3.239 -3.125 0.108 RESID 13 (R): -5.690 0.314 ----- -4.082 -2.871 -0.026 RESID 14 (K): -3.626 -0.215 ----- -1.997 -4.240 -0.167 RESID 15 (C): -1.237 0.362 ----- -5.886 11.643 0.460 RESID 16 (C): -3.969 0.307 ----- -8.903 10.300 0.494 RESID 17 (E): -1.167 0.120 ----- -1.719 -3.239 -0.631 RESID 18 (G): 4.151 ----- ----- -3.748 ----- 0.690 RESID 19 (M): -0.954 0.661 ----- -3.932 0.168 -0.043 RESID 20 (V): -6.261 0.313 ----- -5.301 -1.280 0.938 RESID 21 (C): -6.429 0.128 ----- -6.577 11.365 0.106 RESID 22 (R): 9.168 0.013 ----- -2.285 2.194 -0.128 RESID 23 (L): 3.191 -0.169 ----- 1.751 -4.585 -0.286 RESID 24 (W): 7.654 0.055 ----- -1.441 -2.612 0.339 RESID 25 (C): -4.730 -0.140 ----- -5.566 10.028 -0.514 RESID 26 (K): 1.039 0.068 ----- -3.324 -4.575 1.172 RESID 27 (K): 0.935 -0.223 -120.975 ----- -3.731 0.199 RESID 28 (K): 1.547 -0.240 ----- -1.755 -1.404 -0.295 RESID 29 (L): -8.305 0.219 ----- -2.315 -14.507 -0.319 DATA CS_STAT_INFO N RMS: 4.392 ppm Count: 27 Average Difference: 1.247 +/- 4.292 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 29 Average Difference: -0.096 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 120.975 ppm Count: 1 Average Difference: 120.975 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.016 ppm Count: 27 Average Difference: 3.390 +/- 2.194 ppm DATA CS_STAT_INFO CB RMS: 6.874 ppm Count: 27 Average Difference: 0.186 +/- 7.003 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 28 Average Difference: -0.116 +/- 0.575 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 119.869 -2.201 RESID 2 (C): HA 5.094 5.094 4.383 0.711 RESID 2 (C): CA 51.805 51.805 58.302 -6.497 RESID 2 (C): CB 40.451 40.451 27.987 12.464 RESID 2 (C): H 8.171 8.171 8.285 -0.114 RESID 3 (Q): N 117.434 117.434 122.003 -4.569 RESID 3 (Q): HA 4.517 4.517 3.284 1.233 RESID 3 (Q): CA 52.011 52.011 54.486 -2.475 RESID 3 (Q): CB 28.970 28.970 28.500 0.470 RESID 3 (Q): H 9.221 9.221 8.520 0.701 RESID 4 (K): HA 3.708 3.708 4.262 -0.554 RESID 4 (K): CA 52.506 52.506 55.658 -3.152 RESID 4 (K): CB 29.985 29.985 32.727 -2.742 RESID 4 (K): H 5.270 5.270 6.695 -1.425 RESID 5 (W): N 118.577 118.577 124.215 -5.638 RESID 5 (W): HA 4.317 4.317 4.191 0.126 RESID 5 (W): CA 56.591 56.591 59.574 -2.983 RESID 5 (W): CB 25.632 25.632 28.966 -3.334 RESID 5 (W): H 7.941 7.941 8.154 -0.213 RESID 6 (M): N 118.041 118.041 118.274 -0.233 RESID 6 (M): HA 3.924 3.924 4.980 -1.056 RESID 6 (M): CA 53.883 53.883 57.028 -3.145 RESID 6 (M): CB 27.846 27.846 31.883 -4.037 RESID 6 (M): H 9.139 9.139 8.723 0.416 RESID 7 (W): N 121.757 121.757 125.104 -3.347 RESID 7 (W): HA 5.075 5.075 5.184 -0.109 RESID 7 (W): CA 53.113 53.113 56.415 -3.302 RESID 7 (W): CB 26.919 26.919 33.173 -6.254 RESID 7 (W): H 8.676 8.676 8.412 0.264 RESID 8 (T): N 112.611 112.611 113.215 -0.604 RESID 8 (T): HA 4.576 4.576 4.761 -0.185 RESID 8 (T): CA 60.134 60.134 60.719 -0.585 RESID 8 (T): CB 67.139 67.139 70.820 -3.681 RESID 8 (T): H 8.533 8.533 8.459 0.074 RESID 9 (C): N 116.041 116.041 120.611 -4.570 RESID 9 (C): HA 5.198 5.198 4.692 0.506 RESID 9 (C): CA 50.915 50.915 57.552 -6.637 RESID 9 (C): CB 45.428 45.428 30.528 14.900 RESID 9 (C): H 7.841 7.841 8.556 -0.715 RESID 10 (D): N 118.399 118.399 121.112 -2.713 RESID 10 (D): HA 4.433 4.433 4.910 -0.477 RESID 10 (D): CA 51.222 51.222 53.306 -2.084 RESID 10 (D): CB 37.016 37.016 43.416 -6.400 RESID 10 (D): H 8.744 8.744 8.803 -0.059 RESID 11 (S): N 112.253 112.253 115.539 -3.286 RESID 11 (S): HA 4.124 4.124 4.251 -0.127 RESID 11 (S): CA 59.020 59.020 61.873 -2.853 RESID 11 (S): CB 60.066 60.066 63.510 -3.444 RESID 11 (S): H 8.424 8.424 8.544 -0.120 RESID 12 (E): N 124.186 124.186 120.754 3.432 RESID 12 (E): HA 4.481 4.481 4.310 0.171 RESID 12 (E): CA 53.836 53.836 57.786 -3.950 RESID 12 (E): CB 26.863 26.863 29.659 -2.796 RESID 12 (E): H 8.239 8.239 8.421 -0.182 RESID 13 (R): N 116.195 116.195 120.454 -4.259 RESID 13 (R): HA 4.557 4.557 4.219 0.338 RESID 13 (R): CA 51.992 51.992 56.245 -4.253 RESID 13 (R): CB 26.776 26.776 29.668 -2.892 RESID 13 (R): H 8.194 8.194 8.427 -0.233 RESID 14 (K): N 121.150 121.150 123.583 -2.433 RESID 14 (K): HA 4.405 4.405 4.646 -0.241 RESID 14 (K): CA 53.159 53.159 54.809 -1.650 RESID 14 (K): CB 31.014 31.014 35.926 -4.912 RESID 14 (K): H 7.969 7.969 8.257 -0.288 RESID 15 (C): N 119.435 119.435 122.075 -2.640 RESID 15 (C): HA 4.937 4.937 4.618 0.319 RESID 15 (C): CA 53.093 53.093 58.850 -5.757 RESID 15 (C): CB 38.004 38.004 25.159 12.845 RESID 15 (C): H 9.162 9.162 8.672 0.490 RESID 16 (C): N 120.864 120.864 124.708 -3.844 RESID 16 (C): HA 4.555 4.555 4.305 0.250 RESID 16 (C): CA 51.362 51.362 61.284 -9.922 RESID 16 (C): CB 37.233 37.233 27.541 9.692 RESID 16 (C): H 9.123 9.123 8.662 0.461 RESID 17 (E): N 118.077 118.077 119.631 -1.554 RESID 17 (E): HA 4.083 4.083 3.940 0.143 RESID 17 (E): CA 54.840 54.840 56.847 -2.007 RESID 17 (E): CB 25.898 25.898 28.889 -2.991 RESID 17 (E): H 8.305 8.305 8.950 -0.645 RESID 18 (G): N 111.182 111.182 106.269 4.913 RESID 18 (G): CA 42.012 42.012 45.665 -3.653 RESID 18 (G): H 8.861 8.861 8.063 0.798 RESID 19 (M): N 117.827 117.827 117.418 0.409 RESID 19 (M): HA 5.097 5.097 4.401 0.696 RESID 19 (M): CA 51.128 51.128 55.051 -3.923 RESID 19 (M): CB 34.904 34.904 34.747 0.157 RESID 19 (M): H 7.528 7.528 7.400 0.128 RESID 20 (V): N 116.719 116.719 120.874 -4.155 RESID 20 (V): HA 4.473 4.473 4.068 0.405 RESID 20 (V): CA 56.451 56.451 61.950 -5.499 RESID 20 (V): CB 32.117 32.117 32.679 -0.562 RESID 20 (V): H 9.110 9.110 8.577 0.533 RESID 21 (C): N 122.699 122.699 128.060 -5.361 RESID 21 (C): HA 4.808 4.808 4.889 -0.081 RESID 21 (C): CA 52.509 52.509 59.114 -6.605 RESID 21 (C): CB 37.078 37.078 26.623 10.455 RESID 21 (C): H 8.943 8.943 8.754 0.189 RESID 22 (R): N 134.904 134.904 126.225 8.679 RESID 22 (R): HA 4.522 4.522 4.511 0.011 RESID 22 (R): CA 52.576 52.576 55.465 -2.889 RESID 22 (R): CB 33.792 33.792 31.393 2.399 RESID 22 (R): H 8.248 8.248 8.165 0.083 RESID 23 (L): N 123.936 123.936 121.015 2.921 RESID 23 (L): HA 3.723 3.723 4.040 -0.317 RESID 23 (L): CA 58.762 58.762 56.749 2.013 RESID 23 (L): CB 37.343 37.343 41.920 -4.577 RESID 23 (L): H 8.108 8.108 8.224 -0.116 RESID 24 (W): N 123.699 123.699 117.023 6.676 RESID 24 (W): HA 5.319 5.319 5.490 -0.171 RESID 24 (W): CA 53.633 53.633 54.805 -1.172 RESID 24 (W): CB 29.503 29.503 31.831 -2.328 RESID 24 (W): H 8.115 8.115 7.781 0.334 RESID 25 (C): N 118.684 118.684 124.205 -5.521 RESID 25 (C): HA 4.915 4.915 5.188 -0.273 RESID 25 (C): CA 53.656 53.656 58.981 -5.325 RESID 25 (C): CB 37.264 37.264 27.229 10.035 RESID 25 (C): H 8.671 8.671 9.215 -0.544 RESID 26 (K): N 124.865 124.865 123.939 0.926 RESID 26 (K): HA 4.973 4.973 4.733 0.240 RESID 26 (K): CA 52.104 52.104 54.954 -2.850 RESID 26 (K): CB 32.887 32.887 37.444 -4.556 RESID 26 (K): H 9.316 9.316 8.168 1.148 RESID 27 (K): N 119.792 119.792 121.542 -1.750 RESID 27 (K): HA 4.303 4.303 4.280 0.023 RESID 27 (K): C 54.469 54.469 176.149 -121.680 RESID 27 (K): CB 30.360 30.360 32.847 -2.487 RESID 27 (K): H 8.461 8.461 8.232 0.229 RESID 28 (K): N 122.343 122.343 120.623 1.720 RESID 28 (K): HA 4.106 4.106 4.058 0.048 RESID 28 (K): CA 53.883 53.883 56.446 -2.563 RESID 28 (K): CB 30.390 30.390 30.892 -0.502 RESID 28 (K): H 8.157 8.157 8.256 -0.099 RESID 29 (L): N 118.006 118.006 121.506 -3.500 RESID 29 (L): HA 4.320 4.320 4.802 -0.482 RESID 29 (L): CA 52.134 52.134 53.993 -1.859 RESID 29 (L): CB 26.262 26.262 43.330 -17.068 RESID 29 (L): H 8.290 8.290 7.751 0.539 N HA C CA CB H RESID 3 (Q): -4.569 1.233 ----- -2.475 0.470 0.701 RESID 4 (K): ----- -0.554 ----- -3.152 -2.742 -1.425 RESID 5 (W): -5.638 0.126 ----- -2.983 -3.334 -0.213 RESID 6 (M): -0.233 -1.056 ----- -3.145 -4.037 0.416 RESID 7 (W): -3.347 -0.109 ----- -3.302 -6.254 0.264 RESID 8 (T): -0.604 -0.185 ----- -0.585 -3.681 0.074 RESID 9 (C): -4.570 0.506 ----- -6.637 14.900 -0.715 RESID 10 (D): -2.713 -0.477 ----- -2.084 -6.400 -0.059 RESID 11 (S): -3.286 -0.127 ----- -2.853 -3.444 -0.120 RESID 12 (E): 3.432 0.171 ----- -3.950 -2.796 -0.182 RESID 13 (R): -4.259 0.338 ----- -4.253 -2.892 -0.233 RESID 14 (K): -2.433 -0.241 ----- -1.650 -4.912 -0.288 RESID 15 (C): -2.640 0.319 ----- -5.757 12.845 0.490 RESID 16 (C): -3.844 0.250 ----- -9.922 9.692 0.461 RESID 17 (E): -1.554 0.143 ----- -2.007 -2.991 -0.645 RESID 18 (G): 4.913 ----- ----- -3.653 ----- 0.798 RESID 19 (M): 0.409 0.696 ----- -3.923 0.157 0.128 RESID 20 (V): -4.155 0.405 ----- -5.499 -0.562 0.533 RESID 21 (C): -5.361 -0.081 ----- -6.605 10.455 0.189 RESID 22 (R): 8.679 0.011 ----- -2.889 2.399 0.083 RESID 23 (L): 2.921 -0.317 ----- 2.013 -4.577 -0.116 RESID 24 (W): 6.676 -0.171 ----- -1.172 -2.328 0.334 RESID 25 (C): -5.521 -0.273 ----- -5.325 10.035 -0.544 RESID 26 (K): 0.926 0.240 ----- -2.850 -4.556 1.148 RESID 27 (K): -1.750 0.023 -121.680 ----- -2.487 0.229 RESID 28 (K): 1.720 0.048 ----- -2.563 -0.502 -0.099 RESID 29 (L): -3.500 -0.482 ----- -1.859 -17.068 0.539 DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 27 Average Difference: 1.204 +/- 3.810 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 29 Average Difference: -0.074 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 121.680 ppm Count: 1 Average Difference: 121.680 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.215 ppm Count: 27 Average Difference: 3.540 +/- 2.332 ppm DATA CS_STAT_INFO CB RMS: 7.168 ppm Count: 27 Average Difference: 0.080 +/- 7.304 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 28 Average Difference: -0.058 +/- 0.523 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 123.757 -6.089 RESID 2 (C): HA 5.094 5.094 4.678 0.416 RESID 2 (C): CA 51.805 51.805 57.076 -5.271 RESID 2 (C): CB 40.451 40.451 29.146 11.305 RESID 2 (C): H 8.171 8.171 8.559 -0.388 RESID 3 (Q): N 117.434 117.434 125.215 -7.781 RESID 3 (Q): HA 4.517 4.517 3.462 1.056 RESID 3 (Q): CA 52.011 52.011 54.010 -1.999 RESID 3 (Q): CB 28.970 28.970 28.401 0.569 RESID 3 (Q): H 9.221 9.221 8.145 1.076 RESID 4 (K): HA 3.708 3.708 4.279 -0.571 RESID 4 (K): CA 52.506 52.506 55.448 -2.942 RESID 4 (K): CB 29.985 29.985 32.659 -2.674 RESID 4 (K): H 5.270 5.270 6.707 -1.437 RESID 5 (W): N 118.577 118.577 123.291 -4.714 RESID 5 (W): HA 4.317 4.317 4.224 0.093 RESID 5 (W): CA 56.591 56.591 59.490 -2.900 RESID 5 (W): CB 25.632 25.632 28.782 -3.150 RESID 5 (W): H 7.941 7.941 8.510 -0.569 RESID 6 (M): N 118.041 118.041 118.117 -0.076 RESID 6 (M): HA 3.924 3.924 4.868 -0.944 RESID 6 (M): CA 53.883 53.883 56.991 -3.108 RESID 6 (M): CB 27.846 27.846 31.951 -4.104 RESID 6 (M): H 9.139 9.139 8.769 0.370 RESID 7 (W): N 121.757 121.757 125.662 -3.905 RESID 7 (W): HA 5.075 5.075 5.333 -0.258 RESID 7 (W): CA 53.113 53.113 56.464 -3.351 RESID 7 (W): CB 26.919 26.919 33.914 -6.995 RESID 7 (W): H 8.676 8.676 8.463 0.213 RESID 8 (T): N 112.611 112.611 112.607 0.004 RESID 8 (T): HA 4.576 4.576 4.404 0.172 RESID 8 (T): CA 60.134 60.134 61.280 -1.146 RESID 8 (T): CB 67.139 67.139 70.032 -2.893 RESID 8 (T): H 8.533 8.533 8.284 0.249 RESID 9 (C): N 116.041 116.041 121.291 -5.250 RESID 9 (C): HA 5.198 5.198 4.765 0.433 RESID 9 (C): CA 50.915 50.915 56.859 -5.944 RESID 9 (C): CB 45.428 45.428 29.824 15.604 RESID 9 (C): H 7.841 7.841 8.645 -0.804 RESID 10 (D): N 118.399 118.399 119.802 -1.403 RESID 10 (D): HA 4.433 4.433 4.800 -0.367 RESID 10 (D): CA 51.222 51.222 53.106 -1.884 RESID 10 (D): CB 37.016 37.016 44.133 -7.117 RESID 10 (D): H 8.744 8.744 8.078 0.666 RESID 11 (S): N 112.253 112.253 115.071 -2.818 RESID 11 (S): HA 4.124 4.124 4.391 -0.267 RESID 11 (S): CA 59.020 59.020 60.563 -1.543 RESID 11 (S): CB 60.066 60.066 63.374 -3.308 RESID 11 (S): H 8.424 8.424 8.421 0.003 RESID 12 (E): N 124.186 124.186 119.929 4.257 RESID 12 (E): HA 4.481 4.481 4.252 0.229 RESID 12 (E): CA 53.836 53.836 56.747 -2.911 RESID 12 (E): CB 26.863 26.863 29.817 -2.954 RESID 12 (E): H 8.239 8.239 8.098 0.141 RESID 13 (R): N 116.195 116.195 120.161 -3.966 RESID 13 (R): HA 4.557 4.557 4.284 0.273 RESID 13 (R): CA 51.992 51.992 55.832 -3.840 RESID 13 (R): CB 26.776 26.776 29.912 -3.136 RESID 13 (R): H 8.194 8.194 7.834 0.360 RESID 14 (K): N 121.150 121.150 123.829 -2.679 RESID 14 (K): HA 4.405 4.405 4.659 -0.254 RESID 14 (K): CA 53.159 53.159 55.047 -1.887 RESID 14 (K): CB 31.014 31.014 34.027 -3.013 RESID 14 (K): H 7.969 7.969 8.188 -0.219 RESID 15 (C): N 119.435 119.435 122.474 -3.039 RESID 15 (C): HA 4.937 4.937 4.836 0.101 RESID 15 (C): CA 53.093 53.093 58.960 -5.867 RESID 15 (C): CB 38.004 38.004 26.629 11.375 RESID 15 (C): H 9.162 9.162 8.563 0.599 RESID 16 (C): N 120.864 120.864 124.754 -3.890 RESID 16 (C): HA 4.555 4.555 4.200 0.354 RESID 16 (C): CA 51.362 51.362 60.652 -9.290 RESID 16 (C): CB 37.233 37.233 26.901 10.332 RESID 16 (C): H 9.123 9.123 8.728 0.395 RESID 17 (E): N 118.077 118.077 119.780 -1.703 RESID 17 (E): HA 4.083 4.083 3.857 0.226 RESID 17 (E): CA 54.840 54.840 56.859 -2.019 RESID 17 (E): CB 25.898 25.898 28.800 -2.902 RESID 17 (E): H 8.305 8.305 8.951 -0.646 RESID 18 (G): N 111.182 111.182 105.687 5.495 RESID 18 (G): CA 42.012 42.012 45.138 -3.126 RESID 18 (G): H 8.861 8.861 7.967 0.894 RESID 19 (M): N 117.827 117.827 117.647 0.180 RESID 19 (M): HA 5.097 5.097 4.612 0.485 RESID 19 (M): CA 51.128 51.128 55.146 -4.018 RESID 19 (M): CB 34.904 34.904 34.863 0.041 RESID 19 (M): H 7.528 7.528 7.508 0.020 RESID 20 (V): N 116.719 116.719 120.721 -4.002 RESID 20 (V): HA 4.473 4.473 4.329 0.144 RESID 20 (V): CA 56.451 56.451 60.392 -3.942 RESID 20 (V): CB 32.117 32.117 33.910 -1.793 RESID 20 (V): H 9.110 9.110 8.346 0.764 RESID 21 (C): N 122.699 122.699 129.199 -6.500 RESID 21 (C): HA 4.808 4.808 4.676 0.132 RESID 21 (C): CA 52.509 52.509 59.163 -6.654 RESID 21 (C): CB 37.078 37.078 25.287 11.791 RESID 21 (C): H 8.943 8.943 8.760 0.183 RESID 22 (R): N 134.904 134.904 124.922 9.982 RESID 22 (R): HA 4.522 4.522 4.532 -0.010 RESID 22 (R): CA 52.576 52.576 54.120 -1.544 RESID 22 (R): CB 33.792 33.792 32.079 1.713 RESID 22 (R): H 8.248 8.248 8.268 -0.019 RESID 23 (L): N 123.936 123.936 123.114 0.822 RESID 23 (L): HA 3.723 3.723 4.305 -0.582 RESID 23 (L): CA 58.762 58.762 55.376 3.386 RESID 23 (L): CB 37.343 37.343 41.140 -3.797 RESID 23 (L): H 8.108 8.108 8.525 -0.417 RESID 24 (W): N 123.699 123.699 121.497 2.202 RESID 24 (W): HA 5.319 5.319 4.424 0.895 RESID 24 (W): CA 53.633 53.633 57.199 -3.566 RESID 24 (W): CB 29.503 29.503 27.668 1.835 RESID 24 (W): H 8.115 8.115 7.862 0.253 RESID 25 (C): N 118.684 118.684 124.133 -5.449 RESID 25 (C): HA 4.915 4.915 4.760 0.155 RESID 25 (C): CA 53.656 53.656 59.343 -5.687 RESID 25 (C): CB 37.264 37.264 26.885 10.379 RESID 25 (C): H 8.671 8.671 9.041 -0.370 RESID 26 (K): N 124.865 124.865 125.657 -0.792 RESID 26 (K): HA 4.973 4.973 4.553 0.420 RESID 26 (K): CA 52.104 52.104 55.434 -3.330 RESID 26 (K): CB 32.887 32.887 36.091 -3.204 RESID 26 (K): H 9.316 9.316 8.521 0.795 RESID 27 (K): N 119.792 119.792 120.511 -0.719 RESID 27 (K): HA 4.303 4.303 4.331 -0.028 RESID 27 (K): C 54.469 54.469 176.230 -121.761 RESID 27 (K): CB 30.360 30.360 33.339 -2.979 RESID 27 (K): H 8.461 8.461 7.850 0.611 RESID 28 (K): N 122.343 122.343 121.776 0.567 RESID 28 (K): HA 4.106 4.106 4.226 -0.120 RESID 28 (K): CA 53.883 53.883 56.437 -2.554 RESID 28 (K): CB 30.390 30.390 31.338 -0.948 RESID 28 (K): H 8.157 8.157 8.507 -0.350 RESID 29 (L): N 118.006 118.006 123.802 -5.796 RESID 29 (L): HA 4.320 4.320 4.155 0.165 RESID 29 (L): CA 52.134 52.134 55.490 -3.356 RESID 29 (L): CB 26.262 26.262 41.922 -15.661 RESID 29 (L): H 8.290 8.290 8.326 -0.036 N HA C CA CB H RESID 3 (Q): -7.781 1.056 ----- -1.999 0.569 1.076 RESID 4 (K): ----- -0.571 ----- -2.942 -2.674 -1.437 RESID 5 (W): -4.714 0.093 ----- -2.900 -3.150 -0.569 RESID 6 (M): -0.076 -0.944 ----- -3.108 -4.104 0.370 RESID 7 (W): -3.905 -0.258 ----- -3.351 -6.995 0.213 RESID 8 (T): 0.004 0.172 ----- -1.146 -2.893 0.249 RESID 9 (C): -5.250 0.433 ----- -5.944 15.604 -0.804 RESID 10 (D): -1.403 -0.367 ----- -1.884 -7.117 0.666 RESID 11 (S): -2.818 -0.267 ----- -1.543 -3.308 0.003 RESID 12 (E): 4.257 0.229 ----- -2.911 -2.954 0.141 RESID 13 (R): -3.966 0.273 ----- -3.840 -3.136 0.360 RESID 14 (K): -2.679 -0.254 ----- -1.887 -3.013 -0.219 RESID 15 (C): -3.039 0.101 ----- -5.867 11.375 0.599 RESID 16 (C): -3.890 0.354 ----- -9.290 10.332 0.395 RESID 17 (E): -1.703 0.226 ----- -2.019 -2.902 -0.646 RESID 18 (G): 5.495 ----- ----- -3.126 ----- 0.894 RESID 19 (M): 0.180 0.485 ----- -4.018 0.041 0.020 RESID 20 (V): -4.002 0.144 ----- -3.942 -1.793 0.764 RESID 21 (C): -6.500 0.132 ----- -6.654 11.791 0.183 RESID 22 (R): 9.982 -0.010 ----- -1.544 1.713 -0.019 RESID 23 (L): 0.822 -0.582 ----- 3.386 -3.797 -0.417 RESID 24 (W): 2.202 0.895 ----- -3.566 1.835 0.253 RESID 25 (C): -5.449 0.155 ----- -5.687 10.379 -0.370 RESID 26 (K): -0.792 0.420 ----- -3.330 -3.204 0.795 RESID 27 (K): -0.719 -0.028 -121.761 ----- -2.979 0.611 RESID 28 (K): 0.567 -0.120 ----- -2.554 -0.948 -0.350 RESID 29 (L): -5.796 0.165 ----- -3.356 -15.661 -0.036 DATA CS_STAT_INFO N RMS: 4.300 ppm Count: 27 Average Difference: 1.743 +/- 4.006 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 29 Average Difference: -0.112 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 121.761 ppm Count: 1 Average Difference: 121.761 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.025 ppm Count: 27 Average Difference: 3.344 +/- 2.282 ppm DATA CS_STAT_INFO CB RMS: 7.025 ppm Count: 27 Average Difference: -0.160 +/- 7.157 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 28 Average Difference: -0.083 +/- 0.574 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 121.341 -3.673 RESID 2 (C): HA 5.094 5.094 4.568 0.526 RESID 2 (C): CA 51.805 51.805 57.396 -5.591 RESID 2 (C): CB 40.451 40.451 28.548 11.903 RESID 2 (C): H 8.171 8.171 7.813 0.358 RESID 3 (Q): N 117.434 117.434 126.246 -8.812 RESID 3 (Q): HA 4.517 4.517 3.427 1.090 RESID 3 (Q): CA 52.011 52.011 54.279 -2.268 RESID 3 (Q): CB 28.970 28.970 28.301 0.669 RESID 3 (Q): H 9.221 9.221 8.363 0.858 RESID 4 (K): HA 3.708 3.708 4.267 -0.559 RESID 4 (K): CA 52.506 52.506 55.556 -3.050 RESID 4 (K): CB 29.985 29.985 32.503 -2.518 RESID 4 (K): H 5.270 5.270 6.572 -1.302 RESID 5 (W): N 118.577 118.577 124.082 -5.505 RESID 5 (W): HA 4.317 4.317 4.243 0.074 RESID 5 (W): CA 56.591 56.591 59.174 -2.583 RESID 5 (W): CB 25.632 25.632 28.903 -3.271 RESID 5 (W): H 7.941 7.941 8.417 -0.476 RESID 6 (M): N 118.041 118.041 118.484 -0.443 RESID 6 (M): HA 3.924 3.924 4.761 -0.837 RESID 6 (M): CA 53.883 53.883 56.659 -2.776 RESID 6 (M): CB 27.846 27.846 31.508 -3.662 RESID 6 (M): H 9.139 9.139 7.409 1.730 RESID 7 (W): N 121.757 121.757 125.277 -3.520 RESID 7 (W): HA 5.075 5.075 5.299 -0.224 RESID 7 (W): CA 53.113 53.113 56.398 -3.285 RESID 7 (W): CB 26.919 26.919 33.839 -6.920 RESID 7 (W): H 8.676 8.676 8.346 0.330 RESID 8 (T): N 112.611 112.611 112.681 -0.070 RESID 8 (T): HA 4.576 4.576 4.152 0.424 RESID 8 (T): CA 60.134 60.134 61.568 -1.434 RESID 8 (T): CB 67.139 67.139 69.246 -2.107 RESID 8 (T): H 8.533 8.533 8.296 0.237 RESID 9 (C): N 116.041 116.041 121.046 -5.005 RESID 9 (C): HA 5.198 5.198 4.691 0.507 RESID 9 (C): CA 50.915 50.915 56.977 -6.062 RESID 9 (C): CB 45.428 45.428 30.510 14.918 RESID 9 (C): H 7.841 7.841 8.591 -0.750 RESID 10 (D): N 118.399 118.399 120.835 -2.436 RESID 10 (D): HA 4.433 4.433 4.945 -0.512 RESID 10 (D): CA 51.222 51.222 53.541 -2.320 RESID 10 (D): CB 37.016 37.016 44.046 -7.030 RESID 10 (D): H 8.744 8.744 8.245 0.499 RESID 11 (S): N 112.253 112.253 114.357 -2.104 RESID 11 (S): HA 4.124 4.124 4.289 -0.165 RESID 11 (S): CA 59.020 59.020 60.806 -1.786 RESID 11 (S): CB 60.066 60.066 63.452 -3.386 RESID 11 (S): H 8.424 8.424 8.548 -0.124 RESID 12 (E): N 124.186 124.186 119.302 4.884 RESID 12 (E): HA 4.481 4.481 4.206 0.275 RESID 12 (E): CA 53.836 53.836 57.988 -4.152 RESID 12 (E): CB 26.863 26.863 29.187 -2.324 RESID 12 (E): H 8.239 8.239 8.383 -0.144 RESID 13 (R): N 116.195 116.195 121.181 -4.986 RESID 13 (R): HA 4.557 4.557 4.310 0.247 RESID 13 (R): CA 51.992 51.992 55.446 -3.454 RESID 13 (R): CB 26.776 26.776 29.944 -3.168 RESID 13 (R): H 8.194 8.194 8.079 0.115 RESID 14 (K): N 121.150 121.150 126.074 -4.924 RESID 14 (K): HA 4.405 4.405 4.549 -0.144 RESID 14 (K): CA 53.159 53.159 54.627 -1.468 RESID 14 (K): CB 31.014 31.014 33.712 -2.698 RESID 14 (K): H 7.969 7.969 8.253 -0.284 RESID 15 (C): N 119.435 119.435 122.783 -3.348 RESID 15 (C): HA 4.937 4.937 4.665 0.272 RESID 15 (C): CA 53.093 53.093 59.060 -5.967 RESID 15 (C): CB 38.004 38.004 26.559 11.445 RESID 15 (C): H 9.162 9.162 8.646 0.516 RESID 16 (C): N 120.864 120.864 126.001 -5.137 RESID 16 (C): HA 4.555 4.555 4.175 0.380 RESID 16 (C): CA 51.362 51.362 60.721 -9.359 RESID 16 (C): CB 37.233 37.233 26.618 10.615 RESID 16 (C): H 9.123 9.123 8.827 0.296 RESID 17 (E): N 118.077 118.077 120.869 -2.792 RESID 17 (E): HA 4.083 4.083 3.937 0.146 RESID 17 (E): CA 54.840 54.840 56.999 -2.159 RESID 17 (E): CB 25.898 25.898 29.369 -3.471 RESID 17 (E): H 8.305 8.305 8.970 -0.665 RESID 18 (G): N 111.182 111.182 107.229 3.953 RESID 18 (G): CA 42.012 42.012 45.713 -3.701 RESID 18 (G): H 8.861 8.861 7.902 0.959 RESID 19 (M): N 117.827 117.827 117.806 0.021 RESID 19 (M): HA 5.097 5.097 4.617 0.480 RESID 19 (M): CA 51.128 51.128 55.301 -4.173 RESID 19 (M): CB 34.904 34.904 34.791 0.113 RESID 19 (M): H 7.528 7.528 7.789 -0.261 RESID 20 (V): N 116.719 116.719 121.484 -4.765 RESID 20 (V): HA 4.473 4.473 4.150 0.323 RESID 20 (V): CA 56.451 56.451 61.102 -4.651 RESID 20 (V): CB 32.117 32.117 31.875 0.242 RESID 20 (V): H 9.110 9.110 8.492 0.618 RESID 21 (C): N 122.699 122.699 128.584 -5.885 RESID 21 (C): HA 4.808 4.808 4.508 0.300 RESID 21 (C): CA 52.509 52.509 59.044 -6.535 RESID 21 (C): CB 37.078 37.078 26.052 11.026 RESID 21 (C): H 8.943 8.943 8.734 0.209 RESID 22 (R): N 134.904 134.904 125.950 8.954 RESID 22 (R): HA 4.522 4.522 4.524 -0.002 RESID 22 (R): CA 52.576 52.576 54.013 -1.437 RESID 22 (R): CB 33.792 33.792 32.428 1.363 RESID 22 (R): H 8.248 8.248 8.588 -0.340 RESID 23 (L): N 123.936 123.936 123.064 0.872 RESID 23 (L): HA 3.723 3.723 4.258 -0.535 RESID 23 (L): CA 58.762 58.762 55.363 3.399 RESID 23 (L): CB 37.343 37.343 41.280 -3.937 RESID 23 (L): H 8.108 8.108 8.529 -0.421 RESID 24 (W): N 123.699 123.699 121.565 2.134 RESID 24 (W): HA 5.319 5.319 4.397 0.922 RESID 24 (W): CA 53.633 53.633 56.893 -3.260 RESID 24 (W): CB 29.503 29.503 27.046 2.457 RESID 24 (W): H 8.115 8.115 7.721 0.394 RESID 25 (C): N 118.684 118.684 122.887 -4.203 RESID 25 (C): HA 4.915 4.915 4.728 0.187 RESID 25 (C): CA 53.656 53.656 59.417 -5.761 RESID 25 (C): CB 37.264 37.264 28.469 8.795 RESID 25 (C): H 8.671 8.671 8.705 -0.034 RESID 26 (K): N 124.865 124.865 123.464 1.401 RESID 26 (K): HA 4.973 4.973 4.898 0.075 RESID 26 (K): CA 52.104 52.104 55.204 -3.100 RESID 26 (K): CB 32.887 32.887 37.026 -4.139 RESID 26 (K): H 9.316 9.316 8.736 0.580 RESID 27 (K): N 119.792 119.792 120.713 -0.921 RESID 27 (K): HA 4.303 4.303 4.292 0.011 RESID 27 (K): C 54.469 54.469 177.524 -123.055 RESID 27 (K): CB 30.360 30.360 33.021 -2.661 RESID 27 (K): H 8.461 8.461 8.548 -0.087 RESID 28 (K): N 122.343 122.343 122.147 0.196 RESID 28 (K): HA 4.106 4.106 4.317 -0.211 RESID 28 (K): CA 53.883 53.883 57.336 -3.453 RESID 28 (K): CB 30.390 30.390 30.724 -0.334 RESID 28 (K): H 8.157 8.157 8.741 -0.584 RESID 29 (L): N 118.006 118.006 123.063 -5.057 RESID 29 (L): HA 4.320 4.320 4.478 -0.158 RESID 29 (L): CA 52.134 52.134 55.048 -2.914 RESID 29 (L): CB 26.262 26.262 43.352 -17.090 RESID 29 (L): H 8.290 8.290 8.610 -0.320 N HA C CA CB H RESID 3 (Q): -8.812 1.090 ----- -2.268 0.669 0.858 RESID 4 (K): ----- -0.559 ----- -3.050 -2.518 -1.302 RESID 5 (W): -5.505 0.074 ----- -2.583 -3.271 -0.476 RESID 6 (M): -0.443 -0.837 ----- -2.776 -3.662 1.730 RESID 7 (W): -3.520 -0.224 ----- -3.285 -6.920 0.330 RESID 8 (T): -0.070 0.424 ----- -1.434 -2.107 0.237 RESID 9 (C): -5.005 0.507 ----- -6.062 14.918 -0.750 RESID 10 (D): -2.436 -0.512 ----- -2.320 -7.030 0.499 RESID 11 (S): -2.104 -0.165 ----- -1.786 -3.386 -0.124 RESID 12 (E): 4.884 0.275 ----- -4.152 -2.324 -0.144 RESID 13 (R): -4.986 0.247 ----- -3.454 -3.168 0.115 RESID 14 (K): -4.924 -0.144 ----- -1.468 -2.698 -0.284 RESID 15 (C): -3.348 0.272 ----- -5.967 11.445 0.516 RESID 16 (C): -5.137 0.380 ----- -9.359 10.615 0.296 RESID 17 (E): -2.792 0.146 ----- -2.159 -3.471 -0.665 RESID 18 (G): 3.953 ----- ----- -3.701 ----- 0.959 RESID 19 (M): 0.021 0.480 ----- -4.173 0.113 -0.261 RESID 20 (V): -4.765 0.323 ----- -4.651 0.242 0.618 RESID 21 (C): -5.885 0.300 ----- -6.535 11.026 0.209 RESID 22 (R): 8.954 -0.002 ----- -1.437 1.363 -0.340 RESID 23 (L): 0.872 -0.535 ----- 3.399 -3.937 -0.421 RESID 24 (W): 2.134 0.922 ----- -3.260 2.457 0.394 RESID 25 (C): -4.203 0.187 ----- -5.761 8.795 -0.034 RESID 26 (K): 1.401 0.075 ----- -3.100 -4.139 0.580 RESID 27 (K): -0.921 0.011 -123.055 ----- -2.661 -0.087 RESID 28 (K): 0.196 -0.211 ----- -3.453 -0.334 -0.584 RESID 29 (L): -5.057 -0.158 ----- -2.914 -17.090 -0.320 DATA CS_STAT_INFO N RMS: 4.270 ppm Count: 27 Average Difference: 1.895 +/- 3.900 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 29 Average Difference: -0.132 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 123.055 ppm Count: 1 Average Difference: 123.055 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.129 ppm Count: 27 Average Difference: 3.456 +/- 2.303 ppm DATA CS_STAT_INFO CB RMS: 7.007 ppm Count: 27 Average Difference: -0.179 +/- 7.138 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 28 Average Difference: -0.068 +/- 0.615 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 120.662 -2.994 RESID 2 (C): HA 5.094 5.094 4.490 0.604 RESID 2 (C): CA 51.805 51.805 58.613 -6.808 RESID 2 (C): CB 40.451 40.451 27.787 12.664 RESID 2 (C): H 8.171 8.171 7.897 0.274 RESID 3 (Q): N 117.434 117.434 122.130 -4.696 RESID 3 (Q): HA 4.517 4.517 3.650 0.867 RESID 3 (Q): CA 52.011 52.011 54.698 -2.687 RESID 3 (Q): CB 28.970 28.970 28.707 0.263 RESID 3 (Q): H 9.221 9.221 8.566 0.655 RESID 4 (K): HA 3.708 3.708 4.150 -0.442 RESID 4 (K): CA 52.506 52.506 55.682 -3.176 RESID 4 (K): CB 29.985 29.985 31.457 -1.472 RESID 4 (K): H 5.270 5.270 6.851 -1.581 RESID 5 (W): N 118.577 118.577 123.984 -5.407 RESID 5 (W): HA 4.317 4.317 4.122 0.195 RESID 5 (W): CA 56.591 56.591 59.444 -2.853 RESID 5 (W): CB 25.632 25.632 28.707 -3.075 RESID 5 (W): H 7.941 7.941 8.098 -0.157 RESID 6 (M): N 118.041 118.041 119.090 -1.049 RESID 6 (M): HA 3.924 3.924 4.794 -0.870 RESID 6 (M): CA 53.883 53.883 56.434 -2.551 RESID 6 (M): CB 27.846 27.846 31.502 -3.656 RESID 6 (M): H 9.139 9.139 7.439 1.700 RESID 7 (W): N 121.757 121.757 123.908 -2.151 RESID 7 (W): HA 5.075 5.075 5.129 -0.054 RESID 7 (W): CA 53.113 53.113 56.103 -2.990 RESID 7 (W): CB 26.919 26.919 33.601 -6.682 RESID 7 (W): H 8.676 8.676 8.193 0.483 RESID 8 (T): N 112.611 112.611 112.506 0.105 RESID 8 (T): HA 4.576 4.576 4.652 -0.076 RESID 8 (T): CA 60.134 60.134 60.908 -0.774 RESID 8 (T): CB 67.139 67.139 70.224 -3.085 RESID 8 (T): H 8.533 8.533 8.332 0.201 RESID 9 (C): N 116.041 116.041 119.998 -3.957 RESID 9 (C): HA 5.198 5.198 4.648 0.550 RESID 9 (C): CA 50.915 50.915 57.303 -6.388 RESID 9 (C): CB 45.428 45.428 30.862 14.566 RESID 9 (C): H 7.841 7.841 8.433 -0.592 RESID 10 (D): N 118.399 118.399 119.828 -1.429 RESID 10 (D): HA 4.433 4.433 4.870 -0.437 RESID 10 (D): CA 51.222 51.222 53.653 -2.431 RESID 10 (D): CB 37.016 37.016 43.212 -6.197 RESID 10 (D): H 8.744 8.744 8.553 0.191 RESID 11 (S): N 112.253 112.253 115.167 -2.914 RESID 11 (S): HA 4.124 4.124 4.374 -0.250 RESID 11 (S): CA 59.020 59.020 60.803 -1.783 RESID 11 (S): CB 60.066 60.066 63.182 -3.116 RESID 11 (S): H 8.424 8.424 8.427 -0.003 RESID 12 (E): N 124.186 124.186 120.459 3.727 RESID 12 (E): HA 4.481 4.481 4.325 0.156 RESID 12 (E): CA 53.836 53.836 57.049 -3.213 RESID 12 (E): CB 26.863 26.863 29.647 -2.784 RESID 12 (E): H 8.239 8.239 8.250 -0.011 RESID 13 (R): N 116.195 116.195 120.737 -4.542 RESID 13 (R): HA 4.557 4.557 4.298 0.259 RESID 13 (R): CA 51.992 51.992 55.157 -3.165 RESID 13 (R): CB 26.776 26.776 29.480 -2.704 RESID 13 (R): H 8.194 8.194 7.980 0.214 RESID 14 (K): N 121.150 121.150 123.459 -2.309 RESID 14 (K): HA 4.405 4.405 4.779 -0.374 RESID 14 (K): CA 53.159 53.159 54.678 -1.519 RESID 14 (K): CB 31.014 31.014 34.346 -3.332 RESID 14 (K): H 7.969 7.969 7.907 0.062 RESID 15 (C): N 119.435 119.435 122.153 -2.718 RESID 15 (C): HA 4.937 4.937 4.611 0.326 RESID 15 (C): CA 53.093 53.093 58.885 -5.792 RESID 15 (C): CB 38.004 38.004 25.749 12.255 RESID 15 (C): H 9.162 9.162 8.652 0.510 RESID 16 (C): N 120.864 120.864 124.195 -3.331 RESID 16 (C): HA 4.555 4.555 4.348 0.207 RESID 16 (C): CA 51.362 51.362 60.642 -9.280 RESID 16 (C): CB 37.233 37.233 27.124 10.109 RESID 16 (C): H 9.123 9.123 8.646 0.477 RESID 17 (E): N 118.077 118.077 121.237 -3.160 RESID 17 (E): HA 4.083 4.083 4.007 0.076 RESID 17 (E): CA 54.840 54.840 56.634 -1.794 RESID 17 (E): CB 25.898 25.898 29.348 -3.450 RESID 17 (E): H 8.305 8.305 8.997 -0.692 RESID 18 (G): N 111.182 111.182 106.461 4.721 RESID 18 (G): CA 42.012 42.012 45.698 -3.686 RESID 18 (G): H 8.861 8.861 8.179 0.682 RESID 19 (M): N 117.827 117.827 117.934 -0.107 RESID 19 (M): HA 5.097 5.097 4.580 0.517 RESID 19 (M): CA 51.128 51.128 55.362 -4.234 RESID 19 (M): CB 34.904 34.904 34.741 0.163 RESID 19 (M): H 7.528 7.528 7.724 -0.196 RESID 20 (V): N 116.719 116.719 121.954 -5.235 RESID 20 (V): HA 4.473 4.473 4.233 0.240 RESID 20 (V): CA 56.451 56.451 61.092 -4.641 RESID 20 (V): CB 32.117 32.117 34.106 -1.989 RESID 20 (V): H 9.110 9.110 8.936 0.174 RESID 21 (C): N 122.699 122.699 129.602 -6.903 RESID 21 (C): HA 4.808 4.808 4.792 0.016 RESID 21 (C): CA 52.509 52.509 58.621 -6.112 RESID 21 (C): CB 37.078 37.078 25.712 11.366 RESID 21 (C): H 8.943 8.943 8.760 0.183 RESID 22 (R): N 134.904 134.904 125.550 9.354 RESID 22 (R): HA 4.522 4.522 4.535 -0.013 RESID 22 (R): CA 52.576 52.576 54.549 -1.973 RESID 22 (R): CB 33.792 33.792 30.967 2.825 RESID 22 (R): H 8.248 8.248 8.152 0.096 RESID 23 (L): N 123.936 123.936 120.713 3.223 RESID 23 (L): HA 3.723 3.723 3.952 -0.229 RESID 23 (L): CA 58.762 58.762 57.040 1.722 RESID 23 (L): CB 37.343 37.343 42.052 -4.709 RESID 23 (L): H 8.108 8.108 8.344 -0.235 RESID 24 (W): N 123.699 123.699 116.999 6.700 RESID 24 (W): HA 5.319 5.319 5.247 0.072 RESID 24 (W): CA 53.633 53.633 54.694 -1.061 RESID 24 (W): CB 29.503 29.503 31.458 -1.955 RESID 24 (W): H 8.115 8.115 7.710 0.405 RESID 25 (C): N 118.684 118.684 124.510 -5.826 RESID 25 (C): HA 4.915 4.915 5.174 -0.259 RESID 25 (C): CA 53.656 53.656 58.892 -5.236 RESID 25 (C): CB 37.264 37.264 27.146 10.118 RESID 25 (C): H 8.671 8.671 9.265 -0.594 RESID 26 (K): N 124.865 124.865 123.894 0.971 RESID 26 (K): HA 4.973 4.973 4.875 0.098 RESID 26 (K): CA 52.104 52.104 55.303 -3.199 RESID 26 (K): CB 32.887 32.887 37.511 -4.624 RESID 26 (K): H 9.316 9.316 8.147 1.169 RESID 27 (K): N 119.792 119.792 120.397 -0.605 RESID 27 (K): HA 4.303 4.303 4.419 -0.116 RESID 27 (K): C 54.469 54.469 176.496 -122.027 RESID 27 (K): CB 30.360 30.360 33.278 -2.918 RESID 27 (K): H 8.461 8.461 8.542 -0.081 RESID 28 (K): N 122.343 122.343 119.251 3.092 RESID 28 (K): HA 4.106 4.106 4.366 -0.260 RESID 28 (K): CA 53.883 53.883 56.115 -2.232 RESID 28 (K): CB 30.390 30.390 32.560 -2.170 RESID 28 (K): H 8.157 8.157 8.517 -0.360 RESID 29 (L): N 118.006 118.006 119.187 -1.181 RESID 29 (L): HA 4.320 4.320 4.895 -0.575 RESID 29 (L): CA 52.134 52.134 54.557 -2.423 RESID 29 (L): CB 26.262 26.262 41.860 -15.598 RESID 29 (L): H 8.290 8.290 8.357 -0.067 N HA C CA CB H RESID 3 (Q): -4.696 0.867 ----- -2.687 0.263 0.655 RESID 4 (K): ----- -0.442 ----- -3.176 -1.472 -1.581 RESID 5 (W): -5.407 0.195 ----- -2.853 -3.075 -0.157 RESID 6 (M): -1.049 -0.870 ----- -2.551 -3.656 1.700 RESID 7 (W): -2.151 -0.054 ----- -2.990 -6.682 0.483 RESID 8 (T): 0.105 -0.076 ----- -0.774 -3.085 0.201 RESID 9 (C): -3.957 0.550 ----- -6.388 14.566 -0.592 RESID 10 (D): -1.429 -0.437 ----- -2.431 -6.197 0.191 RESID 11 (S): -2.914 -0.250 ----- -1.783 -3.116 -0.003 RESID 12 (E): 3.727 0.156 ----- -3.213 -2.784 -0.011 RESID 13 (R): -4.542 0.259 ----- -3.165 -2.704 0.214 RESID 14 (K): -2.309 -0.374 ----- -1.519 -3.332 0.062 RESID 15 (C): -2.718 0.326 ----- -5.792 12.255 0.510 RESID 16 (C): -3.331 0.207 ----- -9.280 10.109 0.477 RESID 17 (E): -3.160 0.076 ----- -1.794 -3.450 -0.692 RESID 18 (G): 4.721 ----- ----- -3.686 ----- 0.682 RESID 19 (M): -0.107 0.517 ----- -4.234 0.163 -0.196 RESID 20 (V): -5.235 0.240 ----- -4.641 -1.989 0.174 RESID 21 (C): -6.903 0.016 ----- -6.112 11.366 0.183 RESID 22 (R): 9.354 -0.013 ----- -1.973 2.825 0.096 RESID 23 (L): 3.223 -0.229 ----- 1.722 -4.709 -0.235 RESID 24 (W): 6.700 0.072 ----- -1.061 -1.955 0.405 RESID 25 (C): -5.826 -0.259 ----- -5.236 10.118 -0.594 RESID 26 (K): 0.971 0.098 ----- -3.199 -4.624 1.169 RESID 27 (K): -0.605 -0.116 -122.027 ----- -2.918 -0.081 RESID 28 (K): 3.092 -0.260 ----- -2.232 -2.170 -0.360 RESID 29 (L): -1.181 -0.575 ----- -2.423 -15.598 -0.067 DATA CS_STAT_INFO N RMS: 4.068 ppm Count: 27 Average Difference: 1.060 +/- 4.002 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 29 Average Difference: -0.040 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 122.027 ppm Count: 1 Average Difference: 122.027 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.992 ppm Count: 27 Average Difference: 3.344 +/- 2.221 ppm DATA CS_STAT_INFO CB RMS: 7.039 ppm Count: 27 Average Difference: -0.030 +/- 7.173 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 28 Average Difference: -0.104 +/- 0.607 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 120.473 -2.805 RESID 2 (C): HA 5.094 5.094 4.464 0.630 RESID 2 (C): CA 51.805 51.805 57.335 -5.530 RESID 2 (C): CB 40.451 40.451 29.661 10.790 RESID 2 (C): H 8.171 8.171 8.029 0.142 RESID 3 (Q): N 117.434 117.434 121.528 -4.094 RESID 3 (Q): HA 4.517 4.517 3.071 1.446 RESID 3 (Q): CA 52.011 52.011 54.177 -2.166 RESID 3 (Q): CB 28.970 28.970 28.270 0.700 RESID 3 (Q): H 9.221 9.221 8.566 0.655 RESID 4 (K): HA 3.708 3.708 4.295 -0.587 RESID 4 (K): CA 52.506 52.506 55.680 -3.174 RESID 4 (K): CB 29.985 29.985 32.842 -2.857 RESID 4 (K): H 5.270 5.270 6.734 -1.464 RESID 5 (W): N 118.577 118.577 125.102 -6.525 RESID 5 (W): HA 4.317 4.317 4.195 0.122 RESID 5 (W): CA 56.591 56.591 59.513 -2.922 RESID 5 (W): CB 25.632 25.632 29.070 -3.438 RESID 5 (W): H 7.941 7.941 8.254 -0.313 RESID 6 (M): N 118.041 118.041 118.552 -0.511 RESID 6 (M): HA 3.924 3.924 4.657 -0.733 RESID 6 (M): CA 53.883 53.883 56.805 -2.922 RESID 6 (M): CB 27.846 27.846 31.413 -3.567 RESID 6 (M): H 9.139 9.139 7.567 1.572 RESID 7 (W): N 121.757 121.757 124.877 -3.120 RESID 7 (W): HA 5.075 5.075 5.135 -0.060 RESID 7 (W): CA 53.113 53.113 56.299 -3.186 RESID 7 (W): CB 26.919 26.919 33.420 -6.501 RESID 7 (W): H 8.676 8.676 8.263 0.413 RESID 8 (T): N 112.611 112.611 112.365 0.246 RESID 8 (T): HA 4.576 4.576 4.592 -0.016 RESID 8 (T): CA 60.134 60.134 61.406 -1.272 RESID 8 (T): CB 67.139 67.139 70.285 -3.146 RESID 8 (T): H 8.533 8.533 8.350 0.183 RESID 9 (C): N 116.041 116.041 121.191 -5.150 RESID 9 (C): HA 5.198 5.198 4.821 0.377 RESID 9 (C): CA 50.915 50.915 56.893 -5.978 RESID 9 (C): CB 45.428 45.428 30.014 15.414 RESID 9 (C): H 7.841 7.841 8.640 -0.799 RESID 10 (D): N 118.399 118.399 118.581 -0.182 RESID 10 (D): HA 4.433 4.433 4.738 -0.305 RESID 10 (D): CA 51.222 51.222 53.280 -2.058 RESID 10 (D): CB 37.016 37.016 42.956 -5.940 RESID 10 (D): H 8.744 8.744 8.646 0.098 RESID 11 (S): N 112.253 112.253 113.931 -1.678 RESID 11 (S): HA 4.124 4.124 4.406 -0.282 RESID 11 (S): CA 59.020 59.020 60.489 -1.469 RESID 11 (S): CB 60.066 60.066 63.128 -3.062 RESID 11 (S): H 8.424 8.424 8.432 -0.008 RESID 12 (E): N 124.186 124.186 120.009 4.177 RESID 12 (E): HA 4.481 4.481 4.290 0.191 RESID 12 (E): CA 53.836 53.836 57.300 -3.464 RESID 12 (E): CB 26.863 26.863 29.784 -2.921 RESID 12 (E): H 8.239 8.239 8.198 0.041 RESID 13 (R): N 116.195 116.195 120.505 -4.310 RESID 13 (R): HA 4.557 4.557 4.377 0.180 RESID 13 (R): CA 51.992 51.992 55.281 -3.288 RESID 13 (R): CB 26.776 26.776 30.096 -3.320 RESID 13 (R): H 8.194 8.194 7.888 0.306 RESID 14 (K): N 121.150 121.150 123.977 -2.827 RESID 14 (K): HA 4.405 4.405 4.675 -0.270 RESID 14 (K): CA 53.159 53.159 54.945 -1.786 RESID 14 (K): CB 31.014 31.014 35.751 -4.737 RESID 14 (K): H 7.969 7.969 8.338 -0.369 RESID 15 (C): N 119.435 119.435 119.908 -0.473 RESID 15 (C): HA 4.937 4.937 4.645 0.292 RESID 15 (C): CA 53.093 53.093 58.882 -5.789 RESID 15 (C): CB 38.004 38.004 26.001 12.003 RESID 15 (C): H 9.162 9.162 8.705 0.457 RESID 16 (C): N 120.864 120.864 124.260 -3.396 RESID 16 (C): HA 4.555 4.555 4.327 0.228 RESID 16 (C): CA 51.362 51.362 59.907 -8.546 RESID 16 (C): CB 37.233 37.233 27.291 9.942 RESID 16 (C): H 9.123 9.123 8.606 0.517 RESID 17 (E): N 118.077 118.077 118.863 -0.786 RESID 17 (E): HA 4.083 4.083 3.952 0.131 RESID 17 (E): CA 54.840 54.840 56.685 -1.845 RESID 17 (E): CB 25.898 25.898 29.101 -3.203 RESID 17 (E): H 8.305 8.305 8.974 -0.669 RESID 18 (G): N 111.182 111.182 105.716 5.466 RESID 18 (G): CA 42.012 42.012 45.548 -3.536 RESID 18 (G): H 8.861 8.861 8.399 0.462 RESID 19 (M): N 117.827 117.827 118.254 -0.427 RESID 19 (M): HA 5.097 5.097 4.720 0.377 RESID 19 (M): CA 51.128 51.128 55.254 -4.125 RESID 19 (M): CB 34.904 34.904 34.502 0.403 RESID 19 (M): H 7.528 7.528 7.585 -0.057 RESID 20 (V): N 116.719 116.719 123.405 -6.686 RESID 20 (V): HA 4.473 4.473 4.178 0.295 RESID 20 (V): CA 56.451 56.451 61.477 -5.026 RESID 20 (V): CB 32.117 32.117 34.391 -2.273 RESID 20 (V): H 9.110 9.110 8.431 0.679 RESID 21 (C): N 122.699 122.699 129.490 -6.791 RESID 21 (C): HA 4.808 4.808 4.721 0.087 RESID 21 (C): CA 52.509 52.509 59.508 -6.999 RESID 21 (C): CB 37.078 37.078 25.798 11.280 RESID 21 (C): H 8.943 8.943 8.761 0.182 RESID 22 (R): N 134.904 134.904 126.267 8.637 RESID 22 (R): HA 4.522 4.522 4.545 -0.023 RESID 22 (R): CA 52.576 52.576 55.297 -2.721 RESID 22 (R): CB 33.792 33.792 31.620 2.172 RESID 22 (R): H 8.248 8.248 8.178 0.070 RESID 23 (L): N 123.936 123.936 120.629 3.307 RESID 23 (L): HA 3.723 3.723 4.041 -0.318 RESID 23 (L): CA 58.762 58.762 56.375 2.387 RESID 23 (L): CB 37.343 37.343 42.071 -4.728 RESID 23 (L): H 8.108 8.108 8.231 -0.123 RESID 24 (W): N 123.699 123.699 116.880 6.819 RESID 24 (W): HA 5.319 5.319 5.207 0.112 RESID 24 (W): CA 53.633 53.633 55.170 -1.537 RESID 24 (W): CB 29.503 29.503 31.563 -2.060 RESID 24 (W): H 8.115 8.115 7.733 0.382 RESID 25 (C): N 118.684 118.684 124.173 -5.489 RESID 25 (C): HA 4.915 4.915 5.049 -0.134 RESID 25 (C): CA 53.656 53.656 59.095 -5.439 RESID 25 (C): CB 37.264 37.264 27.579 9.685 RESID 25 (C): H 8.671 8.671 9.160 -0.489 RESID 26 (K): N 124.865 124.865 123.397 1.468 RESID 26 (K): HA 4.973 4.973 4.876 0.097 RESID 26 (K): CA 52.104 52.104 55.459 -3.355 RESID 26 (K): CB 32.887 32.887 37.343 -4.456 RESID 26 (K): H 9.316 9.316 8.222 1.094 RESID 27 (K): N 119.792 119.792 120.889 -1.097 RESID 27 (K): HA 4.303 4.303 4.547 -0.244 RESID 27 (K): C 54.469 54.469 176.997 -122.528 RESID 27 (K): CB 30.360 30.360 33.836 -3.476 RESID 27 (K): H 8.461 8.461 8.588 -0.127 RESID 28 (K): N 122.343 122.343 123.090 -0.747 RESID 28 (K): HA 4.106 4.106 4.447 -0.341 RESID 28 (K): CA 53.883 53.883 55.243 -1.360 RESID 28 (K): CB 30.390 30.390 30.888 -0.498 RESID 28 (K): H 8.157 8.157 8.968 -0.811 RESID 29 (L): N 118.006 118.006 127.364 -9.358 RESID 29 (L): HA 4.320 4.320 4.408 -0.088 RESID 29 (L): CA 52.134 52.134 54.803 -2.669 RESID 29 (L): CB 26.262 26.262 41.532 -15.270 RESID 29 (L): H 8.290 8.290 8.255 0.035 N HA C CA CB H RESID 3 (Q): -4.094 1.446 ----- -2.166 0.700 0.655 RESID 4 (K): ----- -0.587 ----- -3.174 -2.857 -1.464 RESID 5 (W): -6.525 0.122 ----- -2.922 -3.438 -0.313 RESID 6 (M): -0.511 -0.733 ----- -2.922 -3.567 1.572 RESID 7 (W): -3.120 -0.060 ----- -3.186 -6.501 0.413 RESID 8 (T): 0.246 -0.016 ----- -1.272 -3.146 0.183 RESID 9 (C): -5.150 0.377 ----- -5.978 15.414 -0.799 RESID 10 (D): -0.182 -0.305 ----- -2.058 -5.940 0.098 RESID 11 (S): -1.678 -0.282 ----- -1.469 -3.062 -0.008 RESID 12 (E): 4.177 0.191 ----- -3.464 -2.921 0.041 RESID 13 (R): -4.310 0.180 ----- -3.288 -3.320 0.306 RESID 14 (K): -2.827 -0.270 ----- -1.786 -4.737 -0.369 RESID 15 (C): -0.473 0.292 ----- -5.789 12.003 0.457 RESID 16 (C): -3.396 0.228 ----- -8.546 9.942 0.517 RESID 17 (E): -0.786 0.131 ----- -1.845 -3.203 -0.669 RESID 18 (G): 5.466 ----- ----- -3.536 ----- 0.462 RESID 19 (M): -0.427 0.377 ----- -4.125 0.403 -0.057 RESID 20 (V): -6.686 0.295 ----- -5.026 -2.273 0.679 RESID 21 (C): -6.791 0.087 ----- -6.999 11.280 0.182 RESID 22 (R): 8.637 -0.023 ----- -2.721 2.172 0.070 RESID 23 (L): 3.307 -0.318 ----- 2.387 -4.728 -0.123 RESID 24 (W): 6.819 0.112 ----- -1.537 -2.060 0.382 RESID 25 (C): -5.489 -0.134 ----- -5.439 9.685 -0.489 RESID 26 (K): 1.468 0.097 ----- -3.355 -4.456 1.094 RESID 27 (K): -1.097 -0.244 -122.528 ----- -3.476 -0.127 RESID 28 (K): -0.747 -0.341 ----- -1.360 -0.498 -0.811 RESID 29 (L): -9.358 -0.088 ----- -2.669 -15.270 0.035 DATA CS_STAT_INFO N RMS: 4.462 ppm Count: 27 Average Difference: 1.346 +/- 4.335 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 29 Average Difference: -0.070 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 122.528 ppm Count: 1 Average Difference: 122.528 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.950 ppm Count: 27 Average Difference: 3.325 +/- 2.173 ppm DATA CS_STAT_INFO CB RMS: 6.945 ppm Count: 27 Average Difference: 0.113 +/- 7.076 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 28 Average Difference: -0.074 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 121.853 -4.185 RESID 2 (C): HA 5.094 5.094 4.591 0.503 RESID 2 (C): CA 51.805 51.805 58.215 -6.410 RESID 2 (C): CB 40.451 40.451 28.926 11.525 RESID 2 (C): H 8.171 8.171 7.508 0.663 RESID 3 (Q): N 117.434 117.434 122.491 -5.057 RESID 3 (Q): HA 4.517 4.517 3.480 1.037 RESID 3 (Q): CA 52.011 52.011 54.633 -2.622 RESID 3 (Q): CB 28.970 28.970 28.489 0.481 RESID 3 (Q): H 9.221 9.221 8.541 0.680 RESID 4 (K): HA 3.708 3.708 4.230 -0.522 RESID 4 (K): CA 52.506 52.506 55.526 -3.020 RESID 4 (K): CB 29.985 29.985 32.752 -2.767 RESID 4 (K): H 5.270 5.270 6.610 -1.340 RESID 5 (W): N 118.577 118.577 124.171 -5.594 RESID 5 (W): HA 4.317 4.317 4.179 0.138 RESID 5 (W): CA 56.591 56.591 59.566 -2.975 RESID 5 (W): CB 25.632 25.632 28.871 -3.239 RESID 5 (W): H 7.941 7.941 8.287 -0.346 RESID 6 (M): N 118.041 118.041 118.706 -0.665 RESID 6 (M): HA 3.924 3.924 5.135 -1.211 RESID 6 (M): CA 53.883 53.883 56.782 -2.899 RESID 6 (M): CB 27.846 27.846 31.856 -4.010 RESID 6 (M): H 9.139 9.139 8.539 0.600 RESID 7 (W): N 121.757 121.757 125.389 -3.632 RESID 7 (W): HA 5.075 5.075 5.251 -0.176 RESID 7 (W): CA 53.113 53.113 56.479 -3.366 RESID 7 (W): CB 26.919 26.919 33.681 -6.762 RESID 7 (W): H 8.676 8.676 8.463 0.213 RESID 8 (T): N 112.611 112.611 111.930 0.681 RESID 8 (T): HA 4.576 4.576 4.719 -0.143 RESID 8 (T): CA 60.134 60.134 60.746 -0.612 RESID 8 (T): CB 67.139 67.139 70.667 -3.528 RESID 8 (T): H 8.533 8.533 8.426 0.107 RESID 9 (C): N 116.041 116.041 118.502 -2.461 RESID 9 (C): HA 5.198 5.198 4.798 0.400 RESID 9 (C): CA 50.915 50.915 57.289 -6.374 RESID 9 (C): CB 45.428 45.428 30.422 15.006 RESID 9 (C): H 7.841 7.841 8.659 -0.818 RESID 10 (D): N 118.399 118.399 119.973 -1.574 RESID 10 (D): HA 4.433 4.433 4.904 -0.471 RESID 10 (D): CA 51.222 51.222 53.672 -2.450 RESID 10 (D): CB 37.016 37.016 43.635 -6.619 RESID 10 (D): H 8.744 8.744 8.681 0.063 RESID 11 (S): N 112.253 112.253 113.572 -1.319 RESID 11 (S): HA 4.124 4.124 4.384 -0.260 RESID 11 (S): CA 59.020 59.020 60.340 -1.320 RESID 11 (S): CB 60.066 60.066 63.634 -3.568 RESID 11 (S): H 8.424 8.424 8.447 -0.023 RESID 12 (E): N 124.186 124.186 120.574 3.612 RESID 12 (E): HA 4.481 4.481 4.291 0.190 RESID 12 (E): CA 53.836 53.836 57.561 -3.725 RESID 12 (E): CB 26.863 26.863 30.385 -3.522 RESID 12 (E): H 8.239 8.239 8.021 0.218 RESID 13 (R): N 116.195 116.195 121.662 -5.467 RESID 13 (R): HA 4.557 4.557 4.306 0.251 RESID 13 (R): CA 51.992 51.992 55.709 -3.717 RESID 13 (R): CB 26.776 26.776 29.438 -2.662 RESID 13 (R): H 8.194 8.194 8.150 0.044 RESID 14 (K): N 121.150 121.150 125.440 -4.290 RESID 14 (K): HA 4.405 4.405 4.635 -0.230 RESID 14 (K): CA 53.159 53.159 55.046 -1.887 RESID 14 (K): CB 31.014 31.014 35.225 -4.211 RESID 14 (K): H 7.969 7.969 8.129 -0.160 RESID 15 (C): N 119.435 119.435 121.877 -2.442 RESID 15 (C): HA 4.937 4.937 4.700 0.237 RESID 15 (C): CA 53.093 53.093 58.889 -5.796 RESID 15 (C): CB 38.004 38.004 25.073 12.931 RESID 15 (C): H 9.162 9.162 8.724 0.438 RESID 16 (C): N 120.864 120.864 125.182 -4.318 RESID 16 (C): HA 4.555 4.555 4.327 0.228 RESID 16 (C): CA 51.362 51.362 61.890 -10.528 RESID 16 (C): CB 37.233 37.233 27.563 9.670 RESID 16 (C): H 9.123 9.123 8.937 0.186 RESID 17 (E): N 118.077 118.077 119.612 -1.535 RESID 17 (E): HA 4.083 4.083 3.944 0.139 RESID 17 (E): CA 54.840 54.840 56.912 -2.072 RESID 17 (E): CB 25.898 25.898 28.886 -2.988 RESID 17 (E): H 8.305 8.305 8.991 -0.686 RESID 18 (G): N 111.182 111.182 106.066 5.116 RESID 18 (G): CA 42.012 42.012 45.630 -3.618 RESID 18 (G): H 8.861 8.861 8.138 0.723 RESID 19 (M): N 117.827 117.827 117.918 -0.091 RESID 19 (M): HA 5.097 5.097 4.608 0.489 RESID 19 (M): CA 51.128 51.128 55.177 -4.049 RESID 19 (M): CB 34.904 34.904 34.956 -0.052 RESID 19 (M): H 7.528 7.528 7.504 0.024 RESID 20 (V): N 116.719 116.719 116.510 0.209 RESID 20 (V): HA 4.473 4.473 4.414 0.059 RESID 20 (V): CA 56.451 56.451 60.238 -3.787 RESID 20 (V): CB 32.117 32.117 33.238 -1.121 RESID 20 (V): H 9.110 9.110 8.503 0.607 RESID 21 (C): N 122.699 122.699 126.823 -4.124 RESID 21 (C): HA 4.808 4.808 4.797 0.011 RESID 21 (C): CA 52.509 52.509 58.861 -6.351 RESID 21 (C): CB 37.078 37.078 26.213 10.865 RESID 21 (C): H 8.943 8.943 8.772 0.171 RESID 22 (R): N 134.904 134.904 127.093 7.811 RESID 22 (R): HA 4.522 4.522 4.581 -0.059 RESID 22 (R): CA 52.576 52.576 55.400 -2.824 RESID 22 (R): CB 33.792 33.792 31.816 1.976 RESID 22 (R): H 8.248 8.248 7.966 0.282 RESID 23 (L): N 123.936 123.936 120.560 3.376 RESID 23 (L): HA 3.723 3.723 3.978 -0.255 RESID 23 (L): CA 58.762 58.762 56.511 2.251 RESID 23 (L): CB 37.343 37.343 41.847 -4.505 RESID 23 (L): H 8.108 8.108 8.315 -0.207 RESID 24 (W): N 123.699 123.699 116.427 7.272 RESID 24 (W): HA 5.319 5.319 5.282 0.037 RESID 24 (W): CA 53.633 53.633 55.056 -1.423 RESID 24 (W): CB 29.503 29.503 32.608 -3.105 RESID 24 (W): H 8.115 8.115 7.750 0.365 RESID 25 (C): N 118.684 118.684 121.947 -3.263 RESID 25 (C): HA 4.915 4.915 5.435 -0.520 RESID 25 (C): CA 53.656 53.656 58.450 -4.793 RESID 25 (C): CB 37.264 37.264 27.698 9.566 RESID 25 (C): H 8.671 8.671 9.361 -0.690 RESID 26 (K): N 124.865 124.865 123.831 1.034 RESID 26 (K): HA 4.973 4.973 4.871 0.102 RESID 26 (K): CA 52.104 52.104 54.972 -2.868 RESID 26 (K): CB 32.887 32.887 37.154 -4.267 RESID 26 (K): H 9.316 9.316 8.169 1.147 RESID 27 (K): N 119.792 119.792 122.017 -2.225 RESID 27 (K): HA 4.303 4.303 4.216 0.087 RESID 27 (K): C 54.469 54.469 176.121 -121.652 RESID 27 (K): CB 30.360 30.360 32.679 -2.319 RESID 27 (K): H 8.461 8.461 8.310 0.151 RESID 28 (K): N 122.343 122.343 122.371 -0.028 RESID 28 (K): HA 4.106 4.106 4.230 -0.124 RESID 28 (K): CA 53.883 53.883 55.995 -2.112 RESID 28 (K): CB 30.390 30.390 32.442 -2.052 RESID 28 (K): H 8.157 8.157 8.359 -0.202 RESID 29 (L): N 118.006 118.006 123.880 -5.874 RESID 29 (L): HA 4.320 4.320 4.339 -0.019 RESID 29 (L): CA 52.134 52.134 55.092 -2.958 RESID 29 (L): CB 26.262 26.262 41.572 -15.310 RESID 29 (L): H 8.290 8.290 8.193 0.097 N HA C CA CB H RESID 3 (Q): -5.057 1.037 ----- -2.622 0.481 0.680 RESID 4 (K): ----- -0.522 ----- -3.020 -2.767 -1.340 RESID 5 (W): -5.594 0.138 ----- -2.975 -3.239 -0.346 RESID 6 (M): -0.665 -1.211 ----- -2.899 -4.010 0.600 RESID 7 (W): -3.632 -0.176 ----- -3.366 -6.762 0.213 RESID 8 (T): 0.681 -0.143 ----- -0.612 -3.528 0.107 RESID 9 (C): -2.461 0.400 ----- -6.374 15.006 -0.818 RESID 10 (D): -1.574 -0.471 ----- -2.450 -6.619 0.063 RESID 11 (S): -1.319 -0.260 ----- -1.320 -3.568 -0.023 RESID 12 (E): 3.612 0.190 ----- -3.725 -3.522 0.218 RESID 13 (R): -5.467 0.251 ----- -3.717 -2.662 0.044 RESID 14 (K): -4.290 -0.230 ----- -1.887 -4.211 -0.160 RESID 15 (C): -2.442 0.237 ----- -5.796 12.931 0.438 RESID 16 (C): -4.318 0.228 ----- -10.528 9.670 0.186 RESID 17 (E): -1.535 0.139 ----- -2.072 -2.988 -0.686 RESID 18 (G): 5.116 ----- ----- -3.618 ----- 0.723 RESID 19 (M): -0.091 0.489 ----- -4.049 -0.052 0.024 RESID 20 (V): 0.209 0.059 ----- -3.787 -1.121 0.607 RESID 21 (C): -4.124 0.011 ----- -6.351 10.865 0.171 RESID 22 (R): 7.811 -0.059 ----- -2.824 1.976 0.282 RESID 23 (L): 3.376 -0.255 ----- 2.251 -4.505 -0.207 RESID 24 (W): 7.272 0.037 ----- -1.423 -3.105 0.365 RESID 25 (C): -3.263 -0.520 ----- -4.793 9.566 -0.690 RESID 26 (K): 1.034 0.102 ----- -2.868 -4.267 1.147 RESID 27 (K): -2.225 0.087 -121.652 ----- -2.319 0.151 RESID 28 (K): -0.028 -0.124 ----- -2.112 -2.052 -0.202 RESID 29 (L): -5.874 -0.019 ----- -2.958 -15.310 0.097 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 27 Average Difference: 1.075 +/- 3.800 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 29 Average Difference: -0.028 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 121.652 ppm Count: 1 Average Difference: 121.652 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.119 ppm Count: 27 Average Difference: 3.419 +/- 2.341 ppm DATA CS_STAT_INFO CB RMS: 6.995 ppm Count: 27 Average Difference: 0.170 +/- 7.126 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 28 Average Difference: -0.082 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 118.289 -0.621 RESID 2 (C): HA 5.094 5.094 4.704 0.390 RESID 2 (C): CA 51.805 51.805 58.036 -6.231 RESID 2 (C): CB 40.451 40.451 30.781 9.670 RESID 2 (C): H 8.171 8.171 8.328 -0.157 RESID 3 (Q): N 117.434 117.434 122.001 -4.567 RESID 3 (Q): HA 4.517 4.517 3.910 0.607 RESID 3 (Q): CA 52.011 52.011 54.734 -2.723 RESID 3 (Q): CB 28.970 28.970 28.808 0.162 RESID 3 (Q): H 9.221 9.221 8.662 0.559 RESID 4 (K): HA 3.708 3.708 4.229 -0.521 RESID 4 (K): CA 52.506 52.506 55.626 -3.119 RESID 4 (K): CB 29.985 29.985 32.588 -2.603 RESID 4 (K): H 5.270 5.270 6.845 -1.575 RESID 5 (W): N 118.577 118.577 124.196 -5.619 RESID 5 (W): HA 4.317 4.317 4.181 0.136 RESID 5 (W): CA 56.591 56.591 59.295 -2.704 RESID 5 (W): CB 25.632 25.632 28.769 -3.137 RESID 5 (W): H 7.941 7.941 8.332 -0.391 RESID 6 (M): N 118.041 118.041 119.143 -1.102 RESID 6 (M): HA 3.924 3.924 5.207 -1.283 RESID 6 (M): CA 53.883 53.883 56.851 -2.968 RESID 6 (M): CB 27.846 27.846 32.136 -4.290 RESID 6 (M): H 9.139 9.139 8.615 0.524 RESID 7 (W): N 121.757 121.757 125.154 -3.397 RESID 7 (W): HA 5.075 5.075 5.189 -0.115 RESID 7 (W): CA 53.113 53.113 56.077 -2.964 RESID 7 (W): CB 26.919 26.919 33.275 -6.356 RESID 7 (W): H 8.676 8.676 8.282 0.394 RESID 8 (T): N 112.611 112.611 113.666 -1.055 RESID 8 (T): HA 4.576 4.576 4.560 0.016 RESID 8 (T): CA 60.134 60.134 61.242 -1.108 RESID 8 (T): CB 67.139 67.139 69.969 -2.830 RESID 8 (T): H 8.533 8.533 8.403 0.130 RESID 9 (C): N 116.041 116.041 121.174 -5.133 RESID 9 (C): HA 5.198 5.198 4.841 0.357 RESID 9 (C): CA 50.915 50.915 56.641 -5.726 RESID 9 (C): CB 45.428 45.428 30.178 15.250 RESID 9 (C): H 7.841 7.841 8.730 -0.889 RESID 10 (D): N 118.399 118.399 119.514 -1.115 RESID 10 (D): HA 4.433 4.433 4.929 -0.496 RESID 10 (D): CA 51.222 51.222 53.088 -1.866 RESID 10 (D): CB 37.016 37.016 43.281 -6.265 RESID 10 (D): H 8.744 8.744 8.510 0.234 RESID 11 (S): N 112.253 112.253 114.220 -1.967 RESID 11 (S): HA 4.124 4.124 4.411 -0.287 RESID 11 (S): CA 59.020 59.020 60.383 -1.363 RESID 11 (S): CB 60.066 60.066 63.535 -3.469 RESID 11 (S): H 8.424 8.424 8.520 -0.096 RESID 12 (E): N 124.186 124.186 119.648 4.538 RESID 12 (E): HA 4.481 4.481 4.258 0.223 RESID 12 (E): CA 53.836 53.836 57.274 -3.438 RESID 12 (E): CB 26.863 26.863 30.525 -3.662 RESID 12 (E): H 8.239 8.239 8.174 0.065 RESID 13 (R): N 116.195 116.195 121.704 -5.509 RESID 13 (R): HA 4.557 4.557 4.263 0.294 RESID 13 (R): CA 51.992 51.992 55.793 -3.801 RESID 13 (R): CB 26.776 26.776 29.076 -2.300 RESID 13 (R): H 8.194 8.194 8.230 -0.036 RESID 14 (K): N 121.150 121.150 124.328 -3.178 RESID 14 (K): HA 4.405 4.405 4.681 -0.276 RESID 14 (K): CA 53.159 53.159 54.853 -1.694 RESID 14 (K): CB 31.014 31.014 35.161 -4.147 RESID 14 (K): H 7.969 7.969 8.044 -0.075 RESID 15 (C): N 119.435 119.435 119.329 0.106 RESID 15 (C): HA 4.937 4.937 4.532 0.405 RESID 15 (C): CA 53.093 53.093 59.073 -5.980 RESID 15 (C): CB 38.004 38.004 25.419 12.585 RESID 15 (C): H 9.162 9.162 8.697 0.465 RESID 16 (C): N 120.864 120.864 125.556 -4.692 RESID 16 (C): HA 4.555 4.555 4.230 0.325 RESID 16 (C): CA 51.362 51.362 60.554 -9.192 RESID 16 (C): CB 37.233 37.233 26.764 10.470 RESID 16 (C): H 9.123 9.123 8.707 0.416 RESID 17 (E): N 118.077 118.077 119.726 -1.649 RESID 17 (E): HA 4.083 4.083 3.923 0.160 RESID 17 (E): CA 54.840 54.840 56.573 -1.733 RESID 17 (E): CB 25.898 25.898 29.291 -3.393 RESID 17 (E): H 8.305 8.305 8.967 -0.662 RESID 18 (G): N 111.182 111.182 105.549 5.633 RESID 18 (G): CA 42.012 42.012 45.439 -3.427 RESID 18 (G): H 8.861 8.861 7.856 1.005 RESID 19 (M): N 117.827 117.827 118.158 -0.331 RESID 19 (M): HA 5.097 5.097 4.543 0.554 RESID 19 (M): CA 51.128 51.128 55.302 -4.174 RESID 19 (M): CB 34.904 34.904 34.476 0.428 RESID 19 (M): H 7.528 7.528 7.486 0.042 RESID 20 (V): N 116.719 116.719 122.180 -5.461 RESID 20 (V): HA 4.473 4.473 4.064 0.409 RESID 20 (V): CA 56.451 56.451 61.881 -5.430 RESID 20 (V): CB 32.117 32.117 31.215 0.902 RESID 20 (V): H 9.110 9.110 8.649 0.461 RESID 21 (C): N 122.699 122.699 129.715 -7.016 RESID 21 (C): HA 4.808 4.808 4.652 0.156 RESID 21 (C): CA 52.509 52.509 59.214 -6.705 RESID 21 (C): CB 37.078 37.078 25.945 11.133 RESID 21 (C): H 8.943 8.943 8.754 0.189 RESID 22 (R): N 134.904 134.904 125.821 9.083 RESID 22 (R): HA 4.522 4.522 4.506 0.016 RESID 22 (R): CA 52.576 52.576 54.816 -2.240 RESID 22 (R): CB 33.792 33.792 31.112 2.680 RESID 22 (R): H 8.248 8.248 8.365 -0.117 RESID 23 (L): N 123.936 123.936 121.398 2.538 RESID 23 (L): HA 3.723 3.723 3.868 -0.145 RESID 23 (L): CA 58.762 58.762 57.256 1.506 RESID 23 (L): CB 37.343 37.343 41.975 -4.632 RESID 23 (L): H 8.108 8.108 8.383 -0.275 RESID 24 (W): N 123.699 123.699 114.494 9.205 RESID 24 (W): HA 5.319 5.319 5.271 0.048 RESID 24 (W): CA 53.633 53.633 55.700 -2.067 RESID 24 (W): CB 29.503 29.503 32.689 -3.186 RESID 24 (W): H 8.115 8.115 7.311 0.804 RESID 25 (C): N 118.684 118.684 121.210 -2.526 RESID 25 (C): HA 4.915 4.915 5.301 -0.386 RESID 25 (C): CA 53.656 53.656 58.525 -4.869 RESID 25 (C): CB 37.264 37.264 27.968 9.296 RESID 25 (C): H 8.671 8.671 9.230 -0.559 RESID 26 (K): N 124.865 124.865 122.254 2.611 RESID 26 (K): HA 4.973 4.973 4.858 0.115 RESID 26 (K): CA 52.104 52.104 55.468 -3.364 RESID 26 (K): CB 32.887 32.887 37.017 -4.130 RESID 26 (K): H 9.316 9.316 8.218 1.098 RESID 27 (K): N 119.792 119.792 120.911 -1.119 RESID 27 (K): HA 4.303 4.303 4.076 0.227 RESID 27 (K): C 54.469 54.469 176.427 -121.958 RESID 27 (K): CB 30.360 30.360 32.359 -1.999 RESID 27 (K): H 8.461 8.461 7.770 0.691 RESID 28 (K): N 122.343 122.343 120.363 1.980 RESID 28 (K): HA 4.106 4.106 4.397 -0.291 RESID 28 (K): CA 53.883 53.883 56.134 -2.251 RESID 28 (K): CB 30.390 30.390 32.630 -2.240 RESID 28 (K): H 8.157 8.157 8.384 -0.227 RESID 29 (L): N 118.006 118.006 124.327 -6.321 RESID 29 (L): HA 4.320 4.320 4.565 -0.245 RESID 29 (L): CA 52.134 52.134 55.271 -3.137 RESID 29 (L): CB 26.262 26.262 42.020 -15.758 RESID 29 (L): H 8.290 8.290 8.848 -0.558 N HA C CA CB H RESID 3 (Q): -4.567 0.607 ----- -2.723 0.162 0.559 RESID 4 (K): ----- -0.521 ----- -3.119 -2.603 -1.575 RESID 5 (W): -5.619 0.136 ----- -2.704 -3.137 -0.391 RESID 6 (M): -1.102 -1.283 ----- -2.968 -4.290 0.524 RESID 7 (W): -3.397 -0.115 ----- -2.964 -6.356 0.394 RESID 8 (T): -1.055 0.016 ----- -1.108 -2.830 0.130 RESID 9 (C): -5.133 0.357 ----- -5.726 15.250 -0.889 RESID 10 (D): -1.115 -0.496 ----- -1.866 -6.265 0.234 RESID 11 (S): -1.967 -0.287 ----- -1.363 -3.469 -0.096 RESID 12 (E): 4.538 0.223 ----- -3.438 -3.662 0.065 RESID 13 (R): -5.509 0.294 ----- -3.801 -2.300 -0.036 RESID 14 (K): -3.178 -0.276 ----- -1.694 -4.147 -0.075 RESID 15 (C): 0.106 0.405 ----- -5.980 12.585 0.465 RESID 16 (C): -4.692 0.325 ----- -9.192 10.470 0.416 RESID 17 (E): -1.649 0.160 ----- -1.733 -3.393 -0.662 RESID 18 (G): 5.633 ----- ----- -3.427 ----- 1.005 RESID 19 (M): -0.331 0.554 ----- -4.174 0.428 0.042 RESID 20 (V): -5.461 0.409 ----- -5.430 0.902 0.461 RESID 21 (C): -7.016 0.156 ----- -6.705 11.133 0.189 RESID 22 (R): 9.083 0.016 ----- -2.240 2.680 -0.117 RESID 23 (L): 2.538 -0.145 ----- 1.506 -4.632 -0.275 RESID 24 (W): 9.205 0.048 ----- -2.067 -3.186 0.804 RESID 25 (C): -2.526 -0.386 ----- -4.869 9.296 -0.559 RESID 26 (K): 2.611 0.115 ----- -3.364 -4.130 1.098 RESID 27 (K): -1.119 0.227 -121.958 ----- -1.999 0.691 RESID 28 (K): 1.980 -0.291 ----- -2.251 -2.240 -0.227 RESID 29 (L): -6.321 -0.245 ----- -3.137 -15.758 -0.558 DATA CS_STAT_INFO N RMS: 4.417 ppm Count: 27 Average Difference: 0.988 +/- 4.387 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 29 Average Difference: -0.049 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 121.958 ppm Count: 1 Average Difference: 121.958 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.026 ppm Count: 27 Average Difference: 3.436 +/- 2.139 ppm DATA CS_STAT_INFO CB RMS: 6.941 ppm Count: 27 Average Difference: 0.067 +/- 7.073 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 28 Average Difference: -0.052 +/- 0.590 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 117.866 -0.198 RESID 2 (C): HA 5.094 5.094 4.749 0.345 RESID 2 (C): CA 51.805 51.805 58.215 -6.410 RESID 2 (C): CB 40.451 40.451 30.670 9.781 RESID 2 (C): H 8.171 8.171 7.679 0.492 RESID 3 (Q): N 117.434 117.434 121.779 -4.345 RESID 3 (Q): HA 4.517 4.517 3.930 0.587 RESID 3 (Q): CA 52.011 52.011 54.811 -2.800 RESID 3 (Q): CB 28.970 28.970 28.817 0.153 RESID 3 (Q): H 9.221 9.221 8.666 0.555 RESID 4 (K): HA 3.708 3.708 4.215 -0.507 RESID 4 (K): CA 52.506 52.506 55.521 -3.015 RESID 4 (K): CB 29.985 29.985 32.498 -2.513 RESID 4 (K): H 5.270 5.270 6.958 -1.688 RESID 5 (W): N 118.577 118.577 123.578 -5.001 RESID 5 (W): HA 4.317 4.317 4.178 0.139 RESID 5 (W): CA 56.591 56.591 59.419 -2.829 RESID 5 (W): CB 25.632 25.632 28.644 -3.012 RESID 5 (W): H 7.941 7.941 8.381 -0.440 RESID 6 (M): N 118.041 118.041 118.641 -0.600 RESID 6 (M): HA 3.924 3.924 5.127 -1.203 RESID 6 (M): CA 53.883 53.883 56.857 -2.974 RESID 6 (M): CB 27.846 27.846 31.985 -4.139 RESID 6 (M): H 9.139 9.139 8.683 0.456 RESID 7 (W): N 121.757 121.757 125.355 -3.598 RESID 7 (W): HA 5.075 5.075 5.262 -0.187 RESID 7 (W): CA 53.113 53.113 56.511 -3.398 RESID 7 (W): CB 26.919 26.919 33.604 -6.685 RESID 7 (W): H 8.676 8.676 8.413 0.263 RESID 8 (T): N 112.611 112.611 112.617 -0.006 RESID 8 (T): HA 4.576 4.576 4.623 -0.047 RESID 8 (T): CA 60.134 60.134 61.324 -1.190 RESID 8 (T): CB 67.139 67.139 70.316 -3.177 RESID 8 (T): H 8.533 8.533 8.379 0.154 RESID 9 (C): N 116.041 116.041 120.228 -4.187 RESID 9 (C): HA 5.198 5.198 4.703 0.495 RESID 9 (C): CA 50.915 50.915 57.214 -6.299 RESID 9 (C): CB 45.428 45.428 29.879 15.549 RESID 9 (C): H 7.841 7.841 8.625 -0.784 RESID 10 (D): N 118.399 118.399 120.864 -2.465 RESID 10 (D): HA 4.433 4.433 4.925 -0.492 RESID 10 (D): CA 51.222 51.222 53.285 -2.063 RESID 10 (D): CB 37.016 37.016 43.688 -6.672 RESID 10 (D): H 8.744 8.744 8.763 -0.019 RESID 11 (S): N 112.253 112.253 115.233 -2.980 RESID 11 (S): HA 4.124 4.124 4.304 -0.180 RESID 11 (S): CA 59.020 59.020 60.859 -1.839 RESID 11 (S): CB 60.066 60.066 63.284 -3.218 RESID 11 (S): H 8.424 8.424 8.459 -0.035 RESID 12 (E): N 124.186 124.186 119.541 4.645 RESID 12 (E): HA 4.481 4.481 4.391 0.090 RESID 12 (E): CA 53.836 53.836 55.894 -2.058 RESID 12 (E): CB 26.863 26.863 30.201 -3.338 RESID 12 (E): H 8.239 8.239 8.122 0.117 RESID 13 (R): N 116.195 116.195 121.304 -5.109 RESID 13 (R): HA 4.557 4.557 4.345 0.212 RESID 13 (R): CA 51.992 51.992 55.513 -3.521 RESID 13 (R): CB 26.776 26.776 29.608 -2.833 RESID 13 (R): H 8.194 8.194 7.947 0.247 RESID 14 (K): N 121.150 121.150 125.340 -4.190 RESID 14 (K): HA 4.405 4.405 4.614 -0.209 RESID 14 (K): CA 53.159 53.159 55.115 -1.956 RESID 14 (K): CB 31.014 31.014 34.801 -3.788 RESID 14 (K): H 7.969 7.969 8.119 -0.150 RESID 15 (C): N 119.435 119.435 121.780 -2.345 RESID 15 (C): HA 4.937 4.937 4.690 0.247 RESID 15 (C): CA 53.093 53.093 58.905 -5.812 RESID 15 (C): CB 38.004 38.004 25.126 12.878 RESID 15 (C): H 9.162 9.162 8.708 0.454 RESID 16 (C): N 120.864 120.864 124.785 -3.921 RESID 16 (C): HA 4.555 4.555 4.332 0.223 RESID 16 (C): CA 51.362 51.362 61.039 -9.677 RESID 16 (C): CB 37.233 37.233 27.368 9.865 RESID 16 (C): H 9.123 9.123 8.745 0.378 RESID 17 (E): N 118.077 118.077 120.630 -2.553 RESID 17 (E): HA 4.083 4.083 3.944 0.139 RESID 17 (E): CA 54.840 54.840 56.678 -1.838 RESID 17 (E): CB 25.898 25.898 29.293 -3.395 RESID 17 (E): H 8.305 8.305 8.982 -0.677 RESID 18 (G): N 111.182 111.182 106.644 4.538 RESID 18 (G): CA 42.012 42.012 45.744 -3.732 RESID 18 (G): H 8.861 8.861 8.060 0.801 RESID 19 (M): N 117.827 117.827 117.559 0.268 RESID 19 (M): HA 5.097 5.097 4.493 0.604 RESID 19 (M): CA 51.128 51.128 55.154 -4.026 RESID 19 (M): CB 34.904 34.904 34.503 0.401 RESID 19 (M): H 7.528 7.528 7.533 -0.005 RESID 20 (V): N 116.719 116.719 120.956 -4.237 RESID 20 (V): HA 4.473 4.473 4.209 0.264 RESID 20 (V): CA 56.451 56.451 61.147 -4.696 RESID 20 (V): CB 32.117 32.117 32.489 -0.372 RESID 20 (V): H 9.110 9.110 8.372 0.738 RESID 21 (C): N 122.699 122.699 128.064 -5.365 RESID 21 (C): HA 4.808 4.808 4.647 0.161 RESID 21 (C): CA 52.509 52.509 59.584 -7.075 RESID 21 (C): CB 37.078 37.078 26.823 10.255 RESID 21 (C): H 8.943 8.943 8.744 0.199 RESID 22 (R): N 134.904 134.904 126.172 8.732 RESID 22 (R): HA 4.522 4.522 4.524 -0.002 RESID 22 (R): CA 52.576 52.576 55.402 -2.826 RESID 22 (R): CB 33.792 33.792 31.417 2.375 RESID 22 (R): H 8.248 8.248 8.193 0.055 RESID 23 (L): N 123.936 123.936 120.877 3.059 RESID 23 (L): HA 3.723 3.723 3.997 -0.274 RESID 23 (L): CA 58.762 58.762 56.781 1.981 RESID 23 (L): CB 37.343 37.343 42.023 -4.680 RESID 23 (L): H 8.108 8.108 8.256 -0.148 RESID 24 (W): N 123.699 123.699 116.985 6.714 RESID 24 (W): HA 5.319 5.319 5.245 0.074 RESID 24 (W): CA 53.633 53.633 55.283 -1.651 RESID 24 (W): CB 29.503 29.503 31.913 -2.410 RESID 24 (W): H 8.115 8.115 7.822 0.293 RESID 25 (C): N 118.684 118.684 123.532 -4.848 RESID 25 (C): HA 4.915 4.915 5.186 -0.271 RESID 25 (C): CA 53.656 53.656 58.598 -4.942 RESID 25 (C): CB 37.264 37.264 27.386 9.878 RESID 25 (C): H 8.671 8.671 9.268 -0.597 RESID 26 (K): N 124.865 124.865 123.514 1.351 RESID 26 (K): HA 4.973 4.973 4.771 0.202 RESID 26 (K): CA 52.104 52.104 54.953 -2.849 RESID 26 (K): CB 32.887 32.887 36.911 -4.024 RESID 26 (K): H 9.316 9.316 8.494 0.822 RESID 27 (K): N 119.792 119.792 120.606 -0.814 RESID 27 (K): HA 4.303 4.303 4.094 0.209 RESID 27 (K): C 54.469 54.469 176.170 -121.701 RESID 27 (K): CB 30.360 30.360 32.611 -2.251 RESID 27 (K): H 8.461 8.461 7.747 0.714 RESID 28 (K): N 122.343 122.343 120.690 1.653 RESID 28 (K): HA 4.106 4.106 3.912 0.194 RESID 28 (K): CA 53.883 53.883 56.004 -2.121 RESID 28 (K): CB 30.390 30.390 32.538 -2.147 RESID 28 (K): H 8.157 8.157 8.189 -0.032 RESID 29 (L): N 118.006 118.006 124.946 -6.940 RESID 29 (L): HA 4.320 4.320 4.340 -0.020 RESID 29 (L): CA 52.134 52.134 53.657 -1.523 RESID 29 (L): CB 26.262 26.262 42.612 -16.350 RESID 29 (L): H 8.290 8.290 8.081 0.209 N HA C CA CB H RESID 3 (Q): -4.345 0.587 ----- -2.800 0.153 0.555 RESID 4 (K): ----- -0.507 ----- -3.015 -2.513 -1.688 RESID 5 (W): -5.001 0.139 ----- -2.829 -3.012 -0.440 RESID 6 (M): -0.600 -1.203 ----- -2.974 -4.139 0.456 RESID 7 (W): -3.598 -0.187 ----- -3.398 -6.685 0.263 RESID 8 (T): -0.006 -0.047 ----- -1.190 -3.177 0.154 RESID 9 (C): -4.187 0.495 ----- -6.299 15.549 -0.784 RESID 10 (D): -2.465 -0.492 ----- -2.063 -6.672 -0.019 RESID 11 (S): -2.980 -0.180 ----- -1.839 -3.218 -0.035 RESID 12 (E): 4.645 0.090 ----- -2.058 -3.338 0.117 RESID 13 (R): -5.109 0.212 ----- -3.521 -2.833 0.247 RESID 14 (K): -4.190 -0.209 ----- -1.956 -3.788 -0.150 RESID 15 (C): -2.345 0.247 ----- -5.812 12.878 0.454 RESID 16 (C): -3.921 0.223 ----- -9.677 9.865 0.378 RESID 17 (E): -2.553 0.139 ----- -1.838 -3.395 -0.677 RESID 18 (G): 4.538 ----- ----- -3.732 ----- 0.801 RESID 19 (M): 0.268 0.604 ----- -4.026 0.401 -0.005 RESID 20 (V): -4.237 0.264 ----- -4.696 -0.372 0.738 RESID 21 (C): -5.365 0.161 ----- -7.075 10.255 0.199 RESID 22 (R): 8.732 -0.002 ----- -2.826 2.375 0.055 RESID 23 (L): 3.059 -0.274 ----- 1.981 -4.680 -0.148 RESID 24 (W): 6.714 0.074 ----- -1.651 -2.410 0.293 RESID 25 (C): -4.848 -0.271 ----- -4.942 9.878 -0.597 RESID 26 (K): 1.351 0.202 ----- -2.849 -4.024 0.822 RESID 27 (K): -0.814 0.209 -121.701 ----- -2.251 0.714 RESID 28 (K): 1.653 0.194 ----- -2.121 -2.147 -0.032 RESID 29 (L): -6.940 -0.020 ----- -1.523 -16.350 0.209 DATA CS_STAT_INFO N RMS: 4.116 ppm Count: 27 Average Difference: 1.213 +/- 4.008 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 29 Average Difference: -0.059 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 121.701 ppm Count: 1 Average Difference: 121.701 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.049 ppm Count: 27 Average Difference: 3.375 +/- 2.279 ppm DATA CS_STAT_INFO CB RMS: 6.985 ppm Count: 27 Average Difference: 0.143 +/- 7.117 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 28 Average Difference: -0.085 +/- 0.549 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 120.647 -2.979 RESID 2 (C): HA 5.094 5.094 4.840 0.254 RESID 2 (C): CA 51.805 51.805 57.523 -5.718 RESID 2 (C): CB 40.451 40.451 28.702 11.749 RESID 2 (C): H 8.171 8.171 7.886 0.285 RESID 3 (Q): N 117.434 117.434 127.479 -10.045 RESID 3 (Q): HA 4.517 4.517 3.538 0.979 RESID 3 (Q): CA 52.011 52.011 54.236 -2.225 RESID 3 (Q): CB 28.970 28.970 28.517 0.453 RESID 3 (Q): H 9.221 9.221 8.273 0.948 RESID 4 (K): HA 3.708 3.708 4.307 -0.599 RESID 4 (K): CA 52.506 52.506 55.700 -3.194 RESID 4 (K): CB 29.985 29.985 32.701 -2.716 RESID 4 (K): H 5.270 5.270 6.688 -1.418 RESID 5 (W): N 118.577 118.577 125.150 -6.573 RESID 5 (W): HA 4.317 4.317 4.189 0.128 RESID 5 (W): CA 56.591 56.591 59.543 -2.952 RESID 5 (W): CB 25.632 25.632 29.047 -3.415 RESID 5 (W): H 7.941 7.941 8.112 -0.171 RESID 6 (M): N 118.041 118.041 118.581 -0.540 RESID 6 (M): HA 3.924 3.924 4.724 -0.800 RESID 6 (M): CA 53.883 53.883 56.646 -2.763 RESID 6 (M): CB 27.846 27.846 31.345 -3.499 RESID 6 (M): H 9.139 9.139 7.433 1.706 RESID 7 (W): N 121.757 121.757 124.872 -3.115 RESID 7 (W): HA 5.075 5.075 5.127 -0.052 RESID 7 (W): CA 53.113 53.113 56.255 -3.142 RESID 7 (W): CB 26.919 26.919 33.726 -6.807 RESID 7 (W): H 8.676 8.676 8.250 0.426 RESID 8 (T): N 112.611 112.611 113.707 -1.096 RESID 8 (T): HA 4.576 4.576 4.518 0.058 RESID 8 (T): CA 60.134 60.134 61.310 -1.176 RESID 8 (T): CB 67.139 67.139 69.905 -2.766 RESID 8 (T): H 8.533 8.533 8.349 0.184 RESID 9 (C): N 116.041 116.041 122.323 -6.282 RESID 9 (C): HA 5.198 5.198 4.759 0.439 RESID 9 (C): CA 50.915 50.915 56.871 -5.956 RESID 9 (C): CB 45.428 45.428 29.868 15.560 RESID 9 (C): H 7.841 7.841 8.662 -0.821 RESID 10 (D): N 118.399 118.399 120.107 -1.708 RESID 10 (D): HA 4.433 4.433 4.837 -0.404 RESID 10 (D): CA 51.222 51.222 53.203 -1.981 RESID 10 (D): CB 37.016 37.016 42.871 -5.855 RESID 10 (D): H 8.744 8.744 8.362 0.382 RESID 11 (S): N 112.253 112.253 114.609 -2.356 RESID 11 (S): HA 4.124 4.124 4.362 -0.238 RESID 11 (S): CA 59.020 59.020 60.789 -1.769 RESID 11 (S): CB 60.066 60.066 63.327 -3.261 RESID 11 (S): H 8.424 8.424 8.438 -0.014 RESID 12 (E): N 124.186 124.186 120.454 3.732 RESID 12 (E): HA 4.481 4.481 4.379 0.102 RESID 12 (E): CA 53.836 53.836 56.905 -3.069 RESID 12 (E): CB 26.863 26.863 29.777 -2.914 RESID 12 (E): H 8.239 8.239 8.208 0.031 RESID 13 (R): N 116.195 116.195 121.288 -5.093 RESID 13 (R): HA 4.557 4.557 4.248 0.309 RESID 13 (R): CA 51.992 51.992 55.852 -3.860 RESID 13 (R): CB 26.776 26.776 29.245 -2.470 RESID 13 (R): H 8.194 8.194 8.395 -0.201 RESID 14 (K): N 121.150 121.150 124.589 -3.439 RESID 14 (K): HA 4.405 4.405 4.573 -0.168 RESID 14 (K): CA 53.159 53.159 55.205 -2.046 RESID 14 (K): CB 31.014 31.014 34.670 -3.656 RESID 14 (K): H 7.969 7.969 8.147 -0.178 RESID 15 (C): N 119.435 119.435 119.769 -0.334 RESID 15 (C): HA 4.937 4.937 4.578 0.359 RESID 15 (C): CA 53.093 53.093 59.097 -6.004 RESID 15 (C): CB 38.004 38.004 25.822 12.182 RESID 15 (C): H 9.162 9.162 8.694 0.468 RESID 16 (C): N 120.864 120.864 123.887 -3.023 RESID 16 (C): HA 4.555 4.555 4.330 0.225 RESID 16 (C): CA 51.362 51.362 60.546 -9.184 RESID 16 (C): CB 37.233 37.233 27.648 9.585 RESID 16 (C): H 9.123 9.123 8.961 0.162 RESID 17 (E): N 118.077 118.077 118.120 -0.043 RESID 17 (E): HA 4.083 4.083 3.915 0.168 RESID 17 (E): CA 54.840 54.840 57.570 -2.730 RESID 17 (E): CB 25.898 25.898 28.017 -2.119 RESID 17 (E): H 8.305 8.305 9.075 -0.770 RESID 18 (G): N 111.182 111.182 106.050 5.132 RESID 18 (G): CA 42.012 42.012 45.370 -3.358 RESID 18 (G): H 8.861 8.861 8.051 0.810 RESID 19 (M): N 117.827 117.827 117.568 0.259 RESID 19 (M): HA 5.097 5.097 4.609 0.488 RESID 19 (M): CA 51.128 51.128 55.216 -4.088 RESID 19 (M): CB 34.904 34.904 34.968 -0.064 RESID 19 (M): H 7.528 7.528 7.544 -0.016 RESID 20 (V): N 116.719 116.719 121.084 -4.365 RESID 20 (V): HA 4.473 4.473 4.373 0.100 RESID 20 (V): CA 56.451 56.451 60.413 -3.962 RESID 20 (V): CB 32.117 32.117 33.457 -1.340 RESID 20 (V): H 9.110 9.110 8.449 0.661 RESID 21 (C): N 122.699 122.699 128.556 -5.857 RESID 21 (C): HA 4.808 4.808 4.644 0.164 RESID 21 (C): CA 52.509 52.509 59.457 -6.948 RESID 21 (C): CB 37.078 37.078 26.718 10.360 RESID 21 (C): H 8.943 8.943 8.910 0.033 RESID 22 (R): N 134.904 134.904 126.424 8.480 RESID 22 (R): HA 4.522 4.522 4.471 0.051 RESID 22 (R): CA 52.576 52.576 55.739 -3.163 RESID 22 (R): CB 33.792 33.792 31.387 2.405 RESID 22 (R): H 8.248 8.248 8.338 -0.090 RESID 23 (L): N 123.936 123.936 120.715 3.221 RESID 23 (L): HA 3.723 3.723 3.977 -0.254 RESID 23 (L): CA 58.762 58.762 56.414 2.348 RESID 23 (L): CB 37.343 37.343 41.991 -4.648 RESID 23 (L): H 8.108 8.108 8.277 -0.169 RESID 24 (W): N 123.699 123.699 116.297 7.402 RESID 24 (W): HA 5.319 5.319 5.192 0.127 RESID 24 (W): CA 53.633 53.633 55.144 -1.511 RESID 24 (W): CB 29.503 29.503 32.212 -2.709 RESID 24 (W): H 8.115 8.115 7.702 0.413 RESID 25 (C): N 118.684 118.684 122.864 -4.180 RESID 25 (C): HA 4.915 4.915 4.959 -0.044 RESID 25 (C): CA 53.656 53.656 59.127 -5.471 RESID 25 (C): CB 37.264 37.264 27.276 9.988 RESID 25 (C): H 8.671 8.671 9.145 -0.474 RESID 26 (K): N 124.865 124.865 123.628 1.237 RESID 26 (K): HA 4.973 4.973 4.945 0.028 RESID 26 (K): CA 52.104 52.104 55.236 -3.132 RESID 26 (K): CB 32.887 32.887 37.371 -4.484 RESID 26 (K): H 9.316 9.316 8.352 0.964 RESID 27 (K): N 119.792 119.792 121.658 -1.866 RESID 27 (K): HA 4.303 4.303 4.444 -0.141 RESID 27 (K): C 54.469 54.469 176.701 -122.232 RESID 27 (K): CB 30.360 30.360 33.228 -2.869 RESID 27 (K): H 8.461 8.461 8.704 -0.243 RESID 28 (K): N 122.343 122.343 123.228 -0.885 RESID 28 (K): HA 4.106 4.106 4.248 -0.142 RESID 28 (K): CA 53.883 53.883 56.845 -2.962 RESID 28 (K): CB 30.390 30.390 31.802 -1.412 RESID 28 (K): H 8.157 8.157 8.590 -0.433 RESID 29 (L): N 118.006 118.006 126.928 -8.922 RESID 29 (L): HA 4.320 4.320 4.354 -0.034 RESID 29 (L): CA 52.134 52.134 56.607 -4.473 RESID 29 (L): CB 26.262 26.262 42.955 -16.693 RESID 29 (L): H 8.290 8.290 8.718 -0.428 N HA C CA CB H RESID 3 (Q): -10.045 0.979 ----- -2.225 0.453 0.948 RESID 4 (K): ----- -0.599 ----- -3.194 -2.716 -1.418 RESID 5 (W): -6.573 0.128 ----- -2.952 -3.415 -0.171 RESID 6 (M): -0.540 -0.800 ----- -2.763 -3.499 1.706 RESID 7 (W): -3.115 -0.052 ----- -3.142 -6.807 0.426 RESID 8 (T): -1.096 0.058 ----- -1.176 -2.766 0.184 RESID 9 (C): -6.282 0.439 ----- -5.956 15.560 -0.821 RESID 10 (D): -1.708 -0.404 ----- -1.981 -5.855 0.382 RESID 11 (S): -2.356 -0.238 ----- -1.769 -3.261 -0.014 RESID 12 (E): 3.732 0.102 ----- -3.069 -2.914 0.031 RESID 13 (R): -5.093 0.309 ----- -3.860 -2.470 -0.201 RESID 14 (K): -3.439 -0.168 ----- -2.046 -3.656 -0.178 RESID 15 (C): -0.334 0.359 ----- -6.004 12.182 0.468 RESID 16 (C): -3.023 0.225 ----- -9.184 9.585 0.162 RESID 17 (E): -0.043 0.168 ----- -2.730 -2.119 -0.770 RESID 18 (G): 5.132 ----- ----- -3.358 ----- 0.810 RESID 19 (M): 0.259 0.488 ----- -4.088 -0.064 -0.016 RESID 20 (V): -4.365 0.100 ----- -3.962 -1.340 0.661 RESID 21 (C): -5.857 0.164 ----- -6.948 10.360 0.033 RESID 22 (R): 8.480 0.051 ----- -3.163 2.405 -0.090 RESID 23 (L): 3.221 -0.254 ----- 2.348 -4.648 -0.169 RESID 24 (W): 7.402 0.127 ----- -1.511 -2.709 0.413 RESID 25 (C): -4.180 -0.044 ----- -5.471 9.988 -0.474 RESID 26 (K): 1.237 0.028 ----- -3.132 -4.484 0.964 RESID 27 (K): -1.866 -0.141 -122.232 ----- -2.869 -0.243 RESID 28 (K): -0.885 -0.142 ----- -2.962 -1.412 -0.433 RESID 29 (L): -8.922 -0.034 ----- -4.473 -16.693 -0.428 DATA CS_STAT_INFO N RMS: 4.686 ppm Count: 27 Average Difference: 1.601 +/- 4.487 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 29 Average Difference: -0.069 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 122.232 ppm Count: 1 Average Difference: 122.232 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.094 ppm Count: 27 Average Difference: 3.500 +/- 2.166 ppm DATA CS_STAT_INFO CB RMS: 7.034 ppm Count: 27 Average Difference: 0.052 +/- 7.168 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 28 Average Difference: -0.073 +/- 0.627 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 119.611 -1.943 RESID 2 (C): HA 5.094 5.094 4.600 0.494 RESID 2 (C): CA 51.805 51.805 58.147 -6.342 RESID 2 (C): CB 40.451 40.451 30.257 10.194 RESID 2 (C): H 8.171 8.171 7.850 0.321 RESID 3 (Q): N 117.434 117.434 121.406 -3.972 RESID 3 (Q): HA 4.517 4.517 3.085 1.432 RESID 3 (Q): CA 52.011 52.011 54.059 -2.048 RESID 3 (Q): CB 28.970 28.970 28.829 0.141 RESID 3 (Q): H 9.221 9.221 8.293 0.928 RESID 4 (K): HA 3.708 3.708 4.274 -0.566 RESID 4 (K): CA 52.506 52.506 55.563 -3.058 RESID 4 (K): CB 29.985 29.985 32.684 -2.699 RESID 4 (K): H 5.270 5.270 6.693 -1.423 RESID 5 (W): N 118.577 118.577 125.161 -6.584 RESID 5 (W): HA 4.317 4.317 4.160 0.157 RESID 5 (W): CA 56.591 56.591 59.594 -3.003 RESID 5 (W): CB 25.632 25.632 29.014 -3.382 RESID 5 (W): H 7.941 7.941 8.203 -0.262 RESID 6 (M): N 118.041 118.041 118.326 -0.285 RESID 6 (M): HA 3.924 3.924 4.594 -0.670 RESID 6 (M): CA 53.883 53.883 56.528 -2.644 RESID 6 (M): CB 27.846 27.846 31.173 -3.327 RESID 6 (M): H 9.139 9.139 7.066 2.073 RESID 7 (W): N 121.757 121.757 125.093 -3.336 RESID 7 (W): HA 5.075 5.075 5.188 -0.113 RESID 7 (W): CA 53.113 53.113 56.217 -3.104 RESID 7 (W): CB 26.919 26.919 33.743 -6.824 RESID 7 (W): H 8.676 8.676 8.299 0.377 RESID 8 (T): N 112.611 112.611 112.539 0.072 RESID 8 (T): HA 4.576 4.576 4.605 -0.029 RESID 8 (T): CA 60.134 60.134 61.012 -0.878 RESID 8 (T): CB 67.139 67.139 70.064 -2.925 RESID 8 (T): H 8.533 8.533 8.395 0.138 RESID 9 (C): N 116.041 116.041 120.321 -4.280 RESID 9 (C): HA 5.198 5.198 5.012 0.186 RESID 9 (C): CA 50.915 50.915 56.665 -5.750 RESID 9 (C): CB 45.428 45.428 30.751 14.677 RESID 9 (C): H 7.841 7.841 8.614 -0.773 RESID 10 (D): N 118.399 118.399 120.361 -1.962 RESID 10 (D): HA 4.433 4.433 4.973 -0.540 RESID 10 (D): CA 51.222 51.222 53.491 -2.269 RESID 10 (D): CB 37.016 37.016 44.447 -7.431 RESID 10 (D): H 8.744 8.744 8.293 0.451 RESID 11 (S): N 112.253 112.253 114.434 -2.181 RESID 11 (S): HA 4.124 4.124 4.260 -0.136 RESID 11 (S): CA 59.020 59.020 60.484 -1.464 RESID 11 (S): CB 60.066 60.066 63.360 -3.294 RESID 11 (S): H 8.424 8.424 8.385 0.039 RESID 12 (E): N 124.186 124.186 119.411 4.775 RESID 12 (E): HA 4.481 4.481 4.383 0.098 RESID 12 (E): CA 53.836 53.836 56.269 -2.433 RESID 12 (E): CB 26.863 26.863 29.726 -2.863 RESID 12 (E): H 8.239 8.239 8.232 0.007 RESID 13 (R): N 116.195 116.195 120.430 -4.235 RESID 13 (R): HA 4.557 4.557 4.331 0.226 RESID 13 (R): CA 51.992 51.992 54.986 -2.994 RESID 13 (R): CB 26.776 26.776 30.034 -3.258 RESID 13 (R): H 8.194 8.194 7.610 0.584 RESID 14 (K): N 121.150 121.150 125.180 -4.030 RESID 14 (K): HA 4.405 4.405 4.555 -0.150 RESID 14 (K): CA 53.159 53.159 54.147 -0.988 RESID 14 (K): CB 31.014 31.014 33.616 -2.602 RESID 14 (K): H 7.969 7.969 8.181 -0.212 RESID 15 (C): N 119.435 119.435 121.654 -2.219 RESID 15 (C): HA 4.937 4.937 4.689 0.248 RESID 15 (C): CA 53.093 53.093 58.995 -5.902 RESID 15 (C): CB 38.004 38.004 25.368 12.636 RESID 15 (C): H 9.162 9.162 8.678 0.484 RESID 16 (C): N 120.864 120.864 125.646 -4.782 RESID 16 (C): HA 4.555 4.555 4.312 0.243 RESID 16 (C): CA 51.362 51.362 59.821 -8.459 RESID 16 (C): CB 37.233 37.233 27.601 9.632 RESID 16 (C): H 9.123 9.123 8.695 0.428 RESID 17 (E): N 118.077 118.077 120.922 -2.845 RESID 17 (E): HA 4.083 4.083 3.983 0.100 RESID 17 (E): CA 54.840 54.840 56.708 -1.868 RESID 17 (E): CB 25.898 25.898 29.356 -3.458 RESID 17 (E): H 8.305 8.305 8.985 -0.680 RESID 18 (G): N 111.182 111.182 105.941 5.241 RESID 18 (G): CA 42.012 42.012 45.442 -3.430 RESID 18 (G): H 8.861 8.861 8.282 0.579 RESID 19 (M): N 117.827 117.827 118.783 -0.956 RESID 19 (M): HA 5.097 5.097 4.868 0.229 RESID 19 (M): CA 51.128 51.128 54.760 -3.632 RESID 19 (M): CB 34.904 34.904 36.357 -1.453 RESID 19 (M): H 7.528 7.528 7.634 -0.106 RESID 20 (V): N 116.719 116.719 116.794 -0.075 RESID 20 (V): HA 4.473 4.473 4.481 -0.008 RESID 20 (V): CA 56.451 56.451 59.911 -3.460 RESID 20 (V): CB 32.117 32.117 33.431 -1.314 RESID 20 (V): H 9.110 9.110 8.709 0.401 RESID 21 (C): N 122.699 122.699 126.360 -3.661 RESID 21 (C): HA 4.808 4.808 4.766 0.042 RESID 21 (C): CA 52.509 52.509 59.390 -6.881 RESID 21 (C): CB 37.078 37.078 26.760 10.318 RESID 21 (C): H 8.943 8.943 8.748 0.195 RESID 22 (R): N 134.904 134.904 126.185 8.719 RESID 22 (R): HA 4.522 4.522 4.507 0.015 RESID 22 (R): CA 52.576 52.576 55.267 -2.691 RESID 22 (R): CB 33.792 33.792 31.377 2.415 RESID 22 (R): H 8.248 8.248 8.131 0.117 RESID 23 (L): N 123.936 123.936 121.062 2.874 RESID 23 (L): HA 3.723 3.723 3.961 -0.238 RESID 23 (L): CA 58.762 58.762 56.815 1.947 RESID 23 (L): CB 37.343 37.343 41.952 -4.609 RESID 23 (L): H 8.108 8.108 8.207 -0.099 RESID 24 (W): N 123.699 123.699 116.421 7.278 RESID 24 (W): HA 5.319 5.319 5.217 0.102 RESID 24 (W): CA 53.633 53.633 54.921 -1.288 RESID 24 (W): CB 29.503 29.503 32.032 -2.530 RESID 24 (W): H 8.115 8.115 7.710 0.405 RESID 25 (C): N 118.684 118.684 123.633 -4.949 RESID 25 (C): HA 4.915 4.915 5.197 -0.282 RESID 25 (C): CA 53.656 53.656 59.014 -5.358 RESID 25 (C): CB 37.264 37.264 27.026 10.238 RESID 25 (C): H 8.671 8.671 9.210 -0.539 RESID 26 (K): N 124.865 124.865 124.159 0.706 RESID 26 (K): HA 4.973 4.973 4.868 0.105 RESID 26 (K): CA 52.104 52.104 55.270 -3.166 RESID 26 (K): CB 32.887 32.887 37.315 -4.428 RESID 26 (K): H 9.316 9.316 8.105 1.211 RESID 27 (K): N 119.792 119.792 120.536 -0.744 RESID 27 (K): HA 4.303 4.303 4.507 -0.204 RESID 27 (K): C 54.469 54.469 176.726 -122.257 RESID 27 (K): CB 30.360 30.360 33.326 -2.966 RESID 27 (K): H 8.461 8.461 8.493 -0.032 RESID 28 (K): N 122.343 122.343 118.487 3.856 RESID 28 (K): HA 4.106 4.106 4.251 -0.145 RESID 28 (K): CA 53.883 53.883 56.210 -2.327 RESID 28 (K): CB 30.390 30.390 32.734 -2.344 RESID 28 (K): H 8.157 8.157 8.441 -0.284 RESID 29 (L): N 118.006 118.006 122.961 -4.955 RESID 29 (L): HA 4.320 4.320 4.326 -0.006 RESID 29 (L): CA 52.134 52.134 55.827 -3.693 RESID 29 (L): CB 26.262 26.262 40.862 -14.600 RESID 29 (L): H 8.290 8.290 8.515 -0.225 N HA C CA CB H RESID 3 (Q): -3.972 1.432 ----- -2.048 0.141 0.928 RESID 4 (K): ----- -0.566 ----- -3.058 -2.699 -1.423 RESID 5 (W): -6.584 0.157 ----- -3.003 -3.382 -0.262 RESID 6 (M): -0.285 -0.670 ----- -2.644 -3.327 2.073 RESID 7 (W): -3.336 -0.113 ----- -3.104 -6.824 0.377 RESID 8 (T): 0.072 -0.029 ----- -0.878 -2.925 0.138 RESID 9 (C): -4.280 0.186 ----- -5.750 14.677 -0.773 RESID 10 (D): -1.962 -0.540 ----- -2.269 -7.431 0.451 RESID 11 (S): -2.181 -0.136 ----- -1.464 -3.294 0.039 RESID 12 (E): 4.775 0.098 ----- -2.433 -2.863 0.007 RESID 13 (R): -4.235 0.226 ----- -2.994 -3.258 0.584 RESID 14 (K): -4.030 -0.150 ----- -0.988 -2.602 -0.212 RESID 15 (C): -2.219 0.248 ----- -5.902 12.636 0.484 RESID 16 (C): -4.782 0.243 ----- -8.459 9.632 0.428 RESID 17 (E): -2.845 0.100 ----- -1.868 -3.458 -0.680 RESID 18 (G): 5.241 ----- ----- -3.430 ----- 0.579 RESID 19 (M): -0.956 0.229 ----- -3.632 -1.453 -0.106 RESID 20 (V): -0.075 -0.008 ----- -3.460 -1.314 0.401 RESID 21 (C): -3.661 0.042 ----- -6.881 10.318 0.195 RESID 22 (R): 8.719 0.015 ----- -2.691 2.415 0.117 RESID 23 (L): 2.874 -0.238 ----- 1.947 -4.609 -0.099 RESID 24 (W): 7.278 0.102 ----- -1.288 -2.530 0.405 RESID 25 (C): -4.949 -0.282 ----- -5.358 10.238 -0.539 RESID 26 (K): 0.706 0.105 ----- -3.166 -4.428 1.211 RESID 27 (K): -0.744 -0.204 -122.257 ----- -2.966 -0.032 RESID 28 (K): 3.856 -0.145 ----- -2.327 -2.344 -0.284 RESID 29 (L): -4.955 -0.006 ----- -3.693 -14.600 -0.225 DATA CS_STAT_INFO N RMS: 4.027 ppm Count: 27 Average Difference: 0.906 +/- 3.999 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 29 Average Difference: -0.050 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 122.257 ppm Count: 1 Average Difference: 122.257 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.854 ppm Count: 27 Average Difference: 3.229 +/- 2.144 ppm DATA CS_STAT_INFO CB RMS: 6.820 ppm Count: 27 Average Difference: 0.224 +/- 6.946 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 28 Average Difference: -0.146 +/- 0.656 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 121.327 -3.659 RESID 2 (C): HA 5.094 5.094 4.513 0.581 RESID 2 (C): CA 51.805 51.805 57.678 -5.873 RESID 2 (C): CB 40.451 40.451 28.669 11.782 RESID 2 (C): H 8.171 8.171 7.914 0.257 RESID 3 (Q): N 117.434 117.434 121.420 -3.986 RESID 3 (Q): HA 4.517 4.517 3.371 1.146 RESID 3 (Q): CA 52.011 52.011 54.496 -2.485 RESID 3 (Q): CB 28.970 28.970 28.344 0.626 RESID 3 (Q): H 9.221 9.221 8.551 0.670 RESID 4 (K): HA 3.708 3.708 4.257 -0.549 RESID 4 (K): CA 52.506 52.506 55.439 -2.933 RESID 4 (K): CB 29.985 29.985 32.820 -2.835 RESID 4 (K): H 5.270 5.270 6.656 -1.386 RESID 5 (W): N 118.577 118.577 124.498 -5.921 RESID 5 (W): HA 4.317 4.317 4.206 0.111 RESID 5 (W): CA 56.591 56.591 59.578 -2.987 RESID 5 (W): CB 25.632 25.632 28.999 -3.367 RESID 5 (W): H 7.941 7.941 8.182 -0.241 RESID 6 (M): N 118.041 118.041 119.248 -1.207 RESID 6 (M): HA 3.924 3.924 5.094 -1.170 RESID 6 (M): CA 53.883 53.883 56.939 -3.056 RESID 6 (M): CB 27.846 27.846 31.876 -4.030 RESID 6 (M): H 9.139 9.139 8.311 0.828 RESID 7 (W): N 121.757 121.757 124.397 -2.640 RESID 7 (W): HA 5.075 5.075 5.230 -0.155 RESID 7 (W): CA 53.113 53.113 56.168 -3.055 RESID 7 (W): CB 26.919 26.919 33.310 -6.391 RESID 7 (W): H 8.676 8.676 8.330 0.346 RESID 8 (T): N 112.611 112.611 112.558 0.053 RESID 8 (T): HA 4.576 4.576 4.584 -0.008 RESID 8 (T): CA 60.134 60.134 61.523 -1.389 RESID 8 (T): CB 67.139 67.139 70.282 -3.143 RESID 8 (T): H 8.533 8.533 8.550 -0.017 RESID 9 (C): N 116.041 116.041 120.844 -4.803 RESID 9 (C): HA 5.198 5.198 4.849 0.349 RESID 9 (C): CA 50.915 50.915 56.514 -5.599 RESID 9 (C): CB 45.428 45.428 30.420 15.008 RESID 9 (C): H 7.841 7.841 8.454 -0.613 RESID 10 (D): N 118.399 118.399 120.238 -1.839 RESID 10 (D): HA 4.433 4.433 4.914 -0.481 RESID 10 (D): CA 51.222 51.222 52.928 -1.706 RESID 10 (D): CB 37.016 37.016 43.383 -6.367 RESID 10 (D): H 8.744 8.744 8.389 0.355 RESID 11 (S): N 112.253 112.253 114.776 -2.523 RESID 11 (S): HA 4.124 4.124 4.379 -0.255 RESID 11 (S): CA 59.020 59.020 60.398 -1.378 RESID 11 (S): CB 60.066 60.066 63.144 -3.078 RESID 11 (S): H 8.424 8.424 8.510 -0.086 RESID 12 (E): N 124.186 124.186 119.367 4.819 RESID 12 (E): HA 4.481 4.481 4.342 0.139 RESID 12 (E): CA 53.836 53.836 56.683 -2.847 RESID 12 (E): CB 26.863 26.863 29.892 -3.029 RESID 12 (E): H 8.239 8.239 8.170 0.069 RESID 13 (R): N 116.195 116.195 120.767 -4.572 RESID 13 (R): HA 4.557 4.557 4.388 0.169 RESID 13 (R): CA 51.992 51.992 55.186 -3.194 RESID 13 (R): CB 26.776 26.776 30.210 -3.434 RESID 13 (R): H 8.194 8.194 7.924 0.270 RESID 14 (K): N 121.150 121.150 123.013 -1.863 RESID 14 (K): HA 4.405 4.405 4.736 -0.331 RESID 14 (K): CA 53.159 53.159 54.775 -1.616 RESID 14 (K): CB 31.014 31.014 34.344 -3.330 RESID 14 (K): H 7.969 7.969 8.272 -0.303 RESID 15 (C): N 119.435 119.435 120.135 -0.700 RESID 15 (C): HA 4.937 4.937 4.525 0.412 RESID 15 (C): CA 53.093 53.093 59.316 -6.223 RESID 15 (C): CB 38.004 38.004 24.970 13.034 RESID 15 (C): H 9.162 9.162 8.603 0.559 RESID 16 (C): N 120.864 120.864 124.735 -3.871 RESID 16 (C): HA 4.555 4.555 4.386 0.169 RESID 16 (C): CA 51.362 51.362 60.381 -9.019 RESID 16 (C): CB 37.233 37.233 27.920 9.313 RESID 16 (C): H 9.123 9.123 8.800 0.323 RESID 17 (E): N 118.077 118.077 119.982 -1.905 RESID 17 (E): HA 4.083 4.083 3.940 0.143 RESID 17 (E): CA 54.840 54.840 56.646 -1.806 RESID 17 (E): CB 25.898 25.898 29.198 -3.300 RESID 17 (E): H 8.305 8.305 8.951 -0.646 RESID 18 (G): N 111.182 111.182 106.338 4.844 RESID 18 (G): CA 42.012 42.012 45.575 -3.563 RESID 18 (G): H 8.861 8.861 8.312 0.549 RESID 19 (M): N 117.827 117.827 118.087 -0.260 RESID 19 (M): HA 5.097 5.097 4.550 0.547 RESID 19 (M): CA 51.128 51.128 55.224 -4.096 RESID 19 (M): CB 34.904 34.904 34.896 0.008 RESID 19 (M): H 7.528 7.528 7.470 0.058 RESID 20 (V): N 116.719 116.719 116.008 0.711 RESID 20 (V): HA 4.473 4.473 4.489 -0.016 RESID 20 (V): CA 56.451 56.451 59.730 -3.280 RESID 20 (V): CB 32.117 32.117 33.638 -1.521 RESID 20 (V): H 9.110 9.110 8.937 0.173 RESID 21 (C): N 122.699 122.699 127.016 -4.317 RESID 21 (C): HA 4.808 4.808 4.771 0.037 RESID 21 (C): CA 52.509 52.509 58.535 -6.026 RESID 21 (C): CB 37.078 37.078 26.044 11.034 RESID 21 (C): H 8.943 8.943 8.765 0.178 RESID 22 (R): N 134.904 134.904 127.508 7.396 RESID 22 (R): HA 4.522 4.522 4.646 -0.124 RESID 22 (R): CA 52.576 52.576 55.126 -2.550 RESID 22 (R): CB 33.792 33.792 31.114 2.678 RESID 22 (R): H 8.248 8.248 8.013 0.235 RESID 23 (L): N 123.936 123.936 120.183 3.753 RESID 23 (L): HA 3.723 3.723 4.077 -0.354 RESID 23 (L): CA 58.762 58.762 56.614 2.147 RESID 23 (L): CB 37.343 37.343 42.114 -4.771 RESID 23 (L): H 8.108 8.108 8.236 -0.128 RESID 24 (W): N 123.699 123.699 116.461 7.238 RESID 24 (W): HA 5.319 5.319 5.285 0.034 RESID 24 (W): CA 53.633 53.633 54.958 -1.325 RESID 24 (W): CB 29.503 29.503 32.496 -2.993 RESID 24 (W): H 8.115 8.115 7.853 0.262 RESID 25 (C): N 118.684 118.684 123.009 -4.325 RESID 25 (C): HA 4.915 4.915 5.393 -0.478 RESID 25 (C): CA 53.656 53.656 59.546 -5.890 RESID 25 (C): CB 37.264 37.264 26.390 10.874 RESID 25 (C): H 8.671 8.671 9.215 -0.544 RESID 26 (K): N 124.865 124.865 124.770 0.095 RESID 26 (K): HA 4.973 4.973 4.882 0.091 RESID 26 (K): CA 52.104 52.104 54.971 -2.867 RESID 26 (K): CB 32.887 32.887 37.036 -4.149 RESID 26 (K): H 9.316 9.316 8.902 0.414 RESID 27 (K): N 119.792 119.792 120.579 -0.787 RESID 27 (K): HA 4.303 4.303 4.251 0.052 RESID 27 (K): C 54.469 54.469 176.060 -121.591 RESID 27 (K): CB 30.360 30.360 33.102 -2.742 RESID 27 (K): H 8.461 8.461 8.372 0.089 RESID 28 (K): N 122.343 122.343 122.779 -0.436 RESID 28 (K): HA 4.106 4.106 3.951 0.155 RESID 28 (K): CA 53.883 53.883 55.978 -2.095 RESID 28 (K): CB 30.390 30.390 32.137 -1.747 RESID 28 (K): H 8.157 8.157 8.267 -0.110 RESID 29 (L): N 118.006 118.006 126.877 -8.871 RESID 29 (L): HA 4.320 4.320 4.340 -0.020 RESID 29 (L): CA 52.134 52.134 54.310 -2.176 RESID 29 (L): CB 26.262 26.262 41.727 -15.464 RESID 29 (L): H 8.290 8.290 8.153 0.137 N HA C CA CB H RESID 3 (Q): -3.986 1.146 ----- -2.485 0.626 0.670 RESID 4 (K): ----- -0.549 ----- -2.933 -2.835 -1.386 RESID 5 (W): -5.921 0.111 ----- -2.987 -3.367 -0.241 RESID 6 (M): -1.207 -1.170 ----- -3.056 -4.030 0.828 RESID 7 (W): -2.640 -0.155 ----- -3.055 -6.391 0.346 RESID 8 (T): 0.053 -0.008 ----- -1.389 -3.143 -0.017 RESID 9 (C): -4.803 0.349 ----- -5.599 15.008 -0.613 RESID 10 (D): -1.839 -0.481 ----- -1.706 -6.367 0.355 RESID 11 (S): -2.523 -0.255 ----- -1.378 -3.078 -0.086 RESID 12 (E): 4.819 0.139 ----- -2.847 -3.029 0.069 RESID 13 (R): -4.572 0.169 ----- -3.194 -3.434 0.270 RESID 14 (K): -1.863 -0.331 ----- -1.616 -3.330 -0.303 RESID 15 (C): -0.700 0.412 ----- -6.223 13.034 0.559 RESID 16 (C): -3.871 0.169 ----- -9.019 9.313 0.323 RESID 17 (E): -1.905 0.143 ----- -1.806 -3.300 -0.646 RESID 18 (G): 4.844 ----- ----- -3.563 ----- 0.549 RESID 19 (M): -0.260 0.547 ----- -4.096 0.008 0.058 RESID 20 (V): 0.711 -0.016 ----- -3.280 -1.521 0.173 RESID 21 (C): -4.317 0.037 ----- -6.026 11.034 0.178 RESID 22 (R): 7.396 -0.124 ----- -2.550 2.678 0.235 RESID 23 (L): 3.753 -0.354 ----- 2.147 -4.771 -0.128 RESID 24 (W): 7.238 0.034 ----- -1.325 -2.993 0.262 RESID 25 (C): -4.325 -0.478 ----- -5.890 10.874 -0.544 RESID 26 (K): 0.095 0.091 ----- -2.867 -4.149 0.414 RESID 27 (K): -0.787 0.052 -121.591 ----- -2.742 0.089 RESID 28 (K): -0.436 0.155 ----- -2.095 -1.747 -0.110 RESID 29 (L): -8.871 -0.020 ----- -2.176 -15.464 0.137 DATA CS_STAT_INFO N RMS: 4.011 ppm Count: 27 Average Difference: 1.095 +/- 3.932 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 29 Average Difference: -0.038 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 121.591 ppm Count: 1 Average Difference: 121.591 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.852 ppm Count: 27 Average Difference: 3.218 +/- 2.158 ppm DATA CS_STAT_INFO CB RMS: 7.067 ppm Count: 27 Average Difference: 0.049 +/- 7.202 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 28 Average Difference: -0.061 +/- 0.460 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 119.931 -2.263 RESID 2 (C): HA 5.094 5.094 4.518 0.576 RESID 2 (C): CA 51.805 51.805 57.900 -6.095 RESID 2 (C): CB 40.451 40.451 29.016 11.435 RESID 2 (C): H 8.171 8.171 7.740 0.431 RESID 3 (Q): N 117.434 117.434 120.976 -3.542 RESID 3 (Q): HA 4.517 4.517 3.352 1.165 RESID 3 (Q): CA 52.011 52.011 54.683 -2.672 RESID 3 (Q): CB 28.970 28.970 28.367 0.603 RESID 3 (Q): H 9.221 9.221 8.475 0.746 RESID 4 (K): HA 3.708 3.708 4.246 -0.538 RESID 4 (K): CA 52.506 52.506 55.612 -3.106 RESID 4 (K): CB 29.985 29.985 32.659 -2.674 RESID 4 (K): H 5.270 5.270 6.532 -1.262 RESID 5 (W): N 118.577 118.577 124.791 -6.214 RESID 5 (W): HA 4.317 4.317 4.181 0.136 RESID 5 (W): CA 56.591 56.591 59.374 -2.783 RESID 5 (W): CB 25.632 25.632 29.006 -3.374 RESID 5 (W): H 7.941 7.941 8.048 -0.107 RESID 6 (M): N 118.041 118.041 118.459 -0.418 RESID 6 (M): HA 3.924 3.924 4.710 -0.786 RESID 6 (M): CA 53.883 53.883 56.755 -2.872 RESID 6 (M): CB 27.846 27.846 31.308 -3.462 RESID 6 (M): H 9.139 9.139 7.658 1.481 RESID 7 (W): N 121.757 121.757 124.595 -2.838 RESID 7 (W): HA 5.075 5.075 5.217 -0.142 RESID 7 (W): CA 53.113 53.113 56.731 -3.618 RESID 7 (W): CB 26.919 26.919 33.476 -6.557 RESID 7 (W): H 8.676 8.676 8.373 0.303 RESID 8 (T): N 112.611 112.611 112.383 0.228 RESID 8 (T): HA 4.576 4.576 4.618 -0.042 RESID 8 (T): CA 60.134 60.134 60.619 -0.485 RESID 8 (T): CB 67.139 67.139 70.032 -2.893 RESID 8 (T): H 8.533 8.533 8.418 0.115 RESID 9 (C): N 116.041 116.041 121.067 -5.026 RESID 9 (C): HA 5.198 5.198 4.752 0.446 RESID 9 (C): CA 50.915 50.915 56.952 -6.037 RESID 9 (C): CB 45.428 45.428 29.618 15.810 RESID 9 (C): H 7.841 7.841 8.688 -0.847 RESID 10 (D): N 118.399 118.399 118.904 -0.505 RESID 10 (D): HA 4.433 4.433 4.864 -0.431 RESID 10 (D): CA 51.222 51.222 52.729 -1.507 RESID 10 (D): CB 37.016 37.016 43.761 -6.745 RESID 10 (D): H 8.744 8.744 8.296 0.448 RESID 11 (S): N 112.253 112.253 115.120 -2.867 RESID 11 (S): HA 4.124 4.124 4.362 -0.238 RESID 11 (S): CA 59.020 59.020 60.396 -1.376 RESID 11 (S): CB 60.066 60.066 63.331 -3.265 RESID 11 (S): H 8.424 8.424 8.523 -0.099 RESID 12 (E): N 124.186 124.186 119.237 4.949 RESID 12 (E): HA 4.481 4.481 4.405 0.076 RESID 12 (E): CA 53.836 53.836 56.607 -2.771 RESID 12 (E): CB 26.863 26.863 30.150 -3.287 RESID 12 (E): H 8.239 8.239 8.048 0.191 RESID 13 (R): N 116.195 116.195 120.828 -4.633 RESID 13 (R): HA 4.557 4.557 4.350 0.207 RESID 13 (R): CA 51.992 51.992 55.369 -3.377 RESID 13 (R): CB 26.776 26.776 29.259 -2.483 RESID 13 (R): H 8.194 8.194 7.966 0.228 RESID 14 (K): N 121.150 121.150 125.431 -4.281 RESID 14 (K): HA 4.405 4.405 4.615 -0.210 RESID 14 (K): CA 53.159 53.159 55.128 -1.969 RESID 14 (K): CB 31.014 31.014 34.807 -3.793 RESID 14 (K): H 7.969 7.969 8.203 -0.234 RESID 15 (C): N 119.435 119.435 120.748 -1.313 RESID 15 (C): HA 4.937 4.937 4.524 0.413 RESID 15 (C): CA 53.093 53.093 58.983 -5.890 RESID 15 (C): CB 38.004 38.004 25.724 12.280 RESID 15 (C): H 9.162 9.162 8.675 0.487 RESID 16 (C): N 120.864 120.864 124.988 -4.124 RESID 16 (C): HA 4.555 4.555 4.299 0.256 RESID 16 (C): CA 51.362 51.362 60.965 -9.603 RESID 16 (C): CB 37.233 37.233 27.222 10.011 RESID 16 (C): H 9.123 9.123 8.630 0.493 RESID 17 (E): N 118.077 118.077 118.775 -0.698 RESID 17 (E): HA 4.083 4.083 3.949 0.134 RESID 17 (E): CA 54.840 54.840 56.798 -1.958 RESID 17 (E): CB 25.898 25.898 28.793 -2.894 RESID 17 (E): H 8.305 8.305 8.979 -0.674 RESID 18 (G): N 111.182 111.182 106.216 4.966 RESID 18 (G): CA 42.012 42.012 45.658 -3.646 RESID 18 (G): H 8.861 8.861 8.310 0.551 RESID 19 (M): N 117.827 117.827 117.784 0.043 RESID 19 (M): HA 5.097 5.097 4.588 0.509 RESID 19 (M): CA 51.128 51.128 55.454 -4.326 RESID 19 (M): CB 34.904 34.904 34.838 0.066 RESID 19 (M): H 7.528 7.528 7.482 0.046 RESID 20 (V): N 116.719 116.719 120.509 -3.790 RESID 20 (V): HA 4.473 4.473 4.337 0.136 RESID 20 (V): CA 56.451 56.451 60.734 -4.283 RESID 20 (V): CB 32.117 32.117 32.855 -0.738 RESID 20 (V): H 9.110 9.110 8.782 0.328 RESID 21 (C): N 122.699 122.699 128.143 -5.444 RESID 21 (C): HA 4.808 4.808 4.647 0.161 RESID 21 (C): CA 52.509 52.509 59.572 -7.063 RESID 21 (C): CB 37.078 37.078 27.267 9.811 RESID 21 (C): H 8.943 8.943 8.846 0.097 RESID 22 (R): N 134.904 134.904 125.724 9.180 RESID 22 (R): HA 4.522 4.522 4.399 0.123 RESID 22 (R): CA 52.576 52.576 55.828 -3.252 RESID 22 (R): CB 33.792 33.792 31.376 2.416 RESID 22 (R): H 8.248 8.248 8.243 0.005 RESID 23 (L): N 123.936 123.936 118.563 5.373 RESID 23 (L): HA 3.723 3.723 4.045 -0.322 RESID 23 (L): CA 58.762 58.762 57.135 1.627 RESID 23 (L): CB 37.343 37.343 41.898 -4.555 RESID 23 (L): H 8.108 8.108 8.214 -0.106 RESID 24 (W): N 123.699 123.699 116.334 7.365 RESID 24 (W): HA 5.319 5.319 5.078 0.241 RESID 24 (W): CA 53.633 53.633 54.884 -1.251 RESID 24 (W): CB 29.503 29.503 32.285 -2.782 RESID 24 (W): H 8.115 8.115 7.611 0.504 RESID 25 (C): N 118.684 118.684 122.782 -4.098 RESID 25 (C): HA 4.915 4.915 4.961 -0.046 RESID 25 (C): CA 53.656 53.656 59.446 -5.790 RESID 25 (C): CB 37.264 37.264 26.560 10.704 RESID 25 (C): H 8.671 8.671 9.216 -0.545 RESID 26 (K): N 124.865 124.865 124.619 0.246 RESID 26 (K): HA 4.973 4.973 4.964 0.009 RESID 26 (K): CA 52.104 52.104 55.155 -3.051 RESID 26 (K): CB 32.887 32.887 37.557 -4.670 RESID 26 (K): H 9.316 9.316 8.610 0.706 RESID 27 (K): N 119.792 119.792 120.013 -0.221 RESID 27 (K): HA 4.303 4.303 4.597 -0.294 RESID 27 (K): C 54.469 54.469 176.498 -122.029 RESID 27 (K): CB 30.360 30.360 33.503 -3.143 RESID 27 (K): H 8.461 8.461 8.834 -0.373 RESID 28 (K): N 122.343 122.343 126.332 -3.989 RESID 28 (K): HA 4.106 4.106 4.442 -0.336 RESID 28 (K): CA 53.883 53.883 55.714 -1.831 RESID 28 (K): CB 30.390 30.390 31.467 -1.077 RESID 28 (K): H 8.157 8.157 8.715 -0.558 RESID 29 (L): N 118.006 118.006 127.175 -9.169 RESID 29 (L): HA 4.320 4.320 4.304 0.016 RESID 29 (L): CA 52.134 52.134 55.640 -3.506 RESID 29 (L): CB 26.262 26.262 42.442 -16.180 RESID 29 (L): H 8.290 8.290 8.444 -0.154 N HA C CA CB H RESID 3 (Q): -3.542 1.165 ----- -2.672 0.603 0.746 RESID 4 (K): ----- -0.538 ----- -3.106 -2.674 -1.262 RESID 5 (W): -6.214 0.136 ----- -2.783 -3.374 -0.107 RESID 6 (M): -0.418 -0.786 ----- -2.872 -3.462 1.481 RESID 7 (W): -2.838 -0.142 ----- -3.618 -6.557 0.303 RESID 8 (T): 0.228 -0.042 ----- -0.485 -2.893 0.115 RESID 9 (C): -5.026 0.446 ----- -6.037 15.810 -0.847 RESID 10 (D): -0.505 -0.431 ----- -1.507 -6.745 0.448 RESID 11 (S): -2.867 -0.238 ----- -1.376 -3.265 -0.099 RESID 12 (E): 4.949 0.076 ----- -2.771 -3.287 0.191 RESID 13 (R): -4.633 0.207 ----- -3.377 -2.483 0.228 RESID 14 (K): -4.281 -0.210 ----- -1.969 -3.793 -0.234 RESID 15 (C): -1.313 0.413 ----- -5.890 12.280 0.487 RESID 16 (C): -4.124 0.256 ----- -9.603 10.011 0.493 RESID 17 (E): -0.698 0.134 ----- -1.958 -2.894 -0.674 RESID 18 (G): 4.966 ----- ----- -3.646 ----- 0.551 RESID 19 (M): 0.043 0.509 ----- -4.326 0.066 0.046 RESID 20 (V): -3.790 0.136 ----- -4.283 -0.738 0.328 RESID 21 (C): -5.444 0.161 ----- -7.063 9.811 0.097 RESID 22 (R): 9.180 0.123 ----- -3.252 2.416 0.005 RESID 23 (L): 5.373 -0.322 ----- 1.627 -4.555 -0.106 RESID 24 (W): 7.365 0.241 ----- -1.251 -2.782 0.504 RESID 25 (C): -4.098 -0.046 ----- -5.790 10.704 -0.545 RESID 26 (K): 0.246 0.009 ----- -3.051 -4.670 0.706 RESID 27 (K): -0.221 -0.294 -122.029 ----- -3.143 -0.373 RESID 28 (K): -3.989 -0.336 ----- -1.831 -1.077 -0.558 RESID 29 (L): -9.169 0.016 ----- -3.506 -16.180 -0.154 DATA CS_STAT_INFO N RMS: 4.450 ppm Count: 27 Average Difference: 1.225 +/- 4.360 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 29 Average Difference: -0.072 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 122.029 ppm Count: 1 Average Difference: 122.029 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.087 ppm Count: 27 Average Difference: 3.426 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 7.072 ppm Count: 27 Average Difference: 0.053 +/- 7.206 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 28 Average Difference: -0.079 +/- 0.559 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 118.759 -1.091 RESID 2 (C): HA 5.094 5.094 4.715 0.379 RESID 2 (C): CA 51.805 51.805 58.171 -6.366 RESID 2 (C): CB 40.451 40.451 30.103 10.348 RESID 2 (C): H 8.171 8.171 7.945 0.226 RESID 3 (Q): N 117.434 117.434 122.312 -4.878 RESID 3 (Q): HA 4.517 4.517 3.356 1.161 RESID 3 (Q): CA 52.011 52.011 54.581 -2.570 RESID 3 (Q): CB 28.970 28.970 28.785 0.185 RESID 3 (Q): H 9.221 9.221 8.453 0.768 RESID 4 (K): HA 3.708 3.708 4.250 -0.542 RESID 4 (K): CA 52.506 52.506 55.493 -2.987 RESID 4 (K): CB 29.985 29.985 32.803 -2.818 RESID 4 (K): H 5.270 5.270 6.787 -1.517 RESID 5 (W): N 118.577 118.577 124.850 -6.273 RESID 5 (W): HA 4.317 4.317 4.178 0.139 RESID 5 (W): CA 56.591 56.591 59.688 -3.097 RESID 5 (W): CB 25.632 25.632 28.944 -3.312 RESID 5 (W): H 7.941 7.941 8.321 -0.380 RESID 6 (M): N 118.041 118.041 119.085 -1.044 RESID 6 (M): HA 3.924 3.924 5.080 -1.156 RESID 6 (M): CA 53.883 53.883 56.816 -2.933 RESID 6 (M): CB 27.846 27.846 31.623 -3.777 RESID 6 (M): H 9.139 9.139 8.243 0.896 RESID 7 (W): N 121.757 121.757 125.222 -3.465 RESID 7 (W): HA 5.075 5.075 5.248 -0.173 RESID 7 (W): CA 53.113 53.113 56.222 -3.109 RESID 7 (W): CB 26.919 26.919 33.620 -6.701 RESID 7 (W): H 8.676 8.676 8.429 0.247 RESID 8 (T): N 112.611 112.611 113.035 -0.424 RESID 8 (T): HA 4.576 4.576 4.470 0.106 RESID 8 (T): CA 60.134 60.134 61.986 -1.853 RESID 8 (T): CB 67.139 67.139 69.705 -2.566 RESID 8 (T): H 8.533 8.533 8.487 0.046 RESID 9 (C): N 116.041 116.041 122.521 -6.480 RESID 9 (C): HA 5.198 5.198 4.739 0.459 RESID 9 (C): CA 50.915 50.915 57.083 -6.168 RESID 9 (C): CB 45.428 45.428 29.702 15.726 RESID 9 (C): H 7.841 7.841 8.601 -0.760 RESID 10 (D): N 118.399 118.399 121.479 -3.080 RESID 10 (D): HA 4.433 4.433 4.957 -0.524 RESID 10 (D): CA 51.222 51.222 53.206 -1.984 RESID 10 (D): CB 37.016 37.016 43.378 -6.362 RESID 10 (D): H 8.744 8.744 8.062 0.682 RESID 11 (S): N 112.253 112.253 114.682 -2.429 RESID 11 (S): HA 4.124 4.124 4.143 -0.019 RESID 11 (S): CA 59.020 59.020 60.807 -1.787 RESID 11 (S): CB 60.066 60.066 63.426 -3.360 RESID 11 (S): H 8.424 8.424 8.413 0.011 RESID 12 (E): N 124.186 124.186 118.745 5.441 RESID 12 (E): HA 4.481 4.481 4.354 0.127 RESID 12 (E): CA 53.836 53.836 56.052 -2.216 RESID 12 (E): CB 26.863 26.863 29.986 -3.123 RESID 12 (E): H 8.239 8.239 8.223 0.016 RESID 13 (R): N 116.195 116.195 121.012 -4.817 RESID 13 (R): HA 4.557 4.557 4.294 0.263 RESID 13 (R): CA 51.992 51.992 55.703 -3.711 RESID 13 (R): CB 26.776 26.776 29.462 -2.686 RESID 13 (R): H 8.194 8.194 7.936 0.258 RESID 14 (K): N 121.150 121.150 125.475 -4.325 RESID 14 (K): HA 4.405 4.405 4.573 -0.168 RESID 14 (K): CA 53.159 53.159 53.998 -0.839 RESID 14 (K): CB 31.014 31.014 33.869 -2.855 RESID 14 (K): H 7.969 7.969 8.327 -0.358 RESID 15 (C): N 119.435 119.435 121.449 -2.014 RESID 15 (C): HA 4.937 4.937 4.584 0.353 RESID 15 (C): CA 53.093 53.093 58.816 -5.723 RESID 15 (C): CB 38.004 38.004 25.295 12.709 RESID 15 (C): H 9.162 9.162 8.773 0.389 RESID 16 (C): N 120.864 120.864 125.701 -4.837 RESID 16 (C): HA 4.555 4.555 4.250 0.305 RESID 16 (C): CA 51.362 51.362 61.642 -10.280 RESID 16 (C): CB 37.233 37.233 27.270 9.963 RESID 16 (C): H 9.123 9.123 8.599 0.524 RESID 17 (E): N 118.077 118.077 121.235 -3.158 RESID 17 (E): HA 4.083 4.083 4.031 0.052 RESID 17 (E): CA 54.840 54.840 57.250 -2.410 RESID 17 (E): CB 25.898 25.898 29.369 -3.470 RESID 17 (E): H 8.305 8.305 8.845 -0.540 RESID 18 (G): N 111.182 111.182 106.920 4.262 RESID 18 (G): CA 42.012 42.012 45.606 -3.594 RESID 18 (G): H 8.861 8.861 7.778 1.083 RESID 19 (M): N 117.827 117.827 118.068 -0.241 RESID 19 (M): HA 5.097 5.097 4.448 0.649 RESID 19 (M): CA 51.128 51.128 55.294 -4.166 RESID 19 (M): CB 34.904 34.904 34.977 -0.073 RESID 19 (M): H 7.528 7.528 7.746 -0.218 RESID 20 (V): N 116.719 116.719 120.292 -3.573 RESID 20 (V): HA 4.473 4.473 4.108 0.365 RESID 20 (V): CA 56.451 56.451 61.874 -5.423 RESID 20 (V): CB 32.117 32.117 32.743 -0.626 RESID 20 (V): H 9.110 9.110 8.805 0.305 RESID 21 (C): N 122.699 122.699 128.585 -5.886 RESID 21 (C): HA 4.808 4.808 4.686 0.122 RESID 21 (C): CA 52.509 52.509 58.713 -6.204 RESID 21 (C): CB 37.078 37.078 25.761 11.318 RESID 21 (C): H 8.943 8.943 8.792 0.151 RESID 22 (R): N 134.904 134.904 125.809 9.095 RESID 22 (R): HA 4.522 4.522 4.620 -0.098 RESID 22 (R): CA 52.576 52.576 54.856 -2.280 RESID 22 (R): CB 33.792 33.792 30.573 3.219 RESID 22 (R): H 8.248 8.248 7.890 0.358 RESID 23 (L): N 123.936 123.936 119.993 3.943 RESID 23 (L): HA 3.723 3.723 4.017 -0.294 RESID 23 (L): CA 58.762 58.762 56.532 2.230 RESID 23 (L): CB 37.343 37.343 41.666 -4.323 RESID 23 (L): H 8.108 8.108 8.444 -0.336 RESID 24 (W): N 123.699 123.699 116.250 7.449 RESID 24 (W): HA 5.319 5.319 5.095 0.224 RESID 24 (W): CA 53.633 53.633 55.309 -1.676 RESID 24 (W): CB 29.503 29.503 32.571 -3.068 RESID 24 (W): H 8.115 8.115 7.732 0.383 RESID 25 (C): N 118.684 118.684 122.099 -3.415 RESID 25 (C): HA 4.915 4.915 5.316 -0.401 RESID 25 (C): CA 53.656 53.656 59.231 -5.575 RESID 25 (C): CB 37.264 37.264 26.851 10.413 RESID 25 (C): H 8.671 8.671 9.380 -0.709 RESID 26 (K): N 124.865 124.865 124.427 0.438 RESID 26 (K): HA 4.973 4.973 4.917 0.056 RESID 26 (K): CA 52.104 52.104 55.301 -3.197 RESID 26 (K): CB 32.887 32.887 36.614 -3.727 RESID 26 (K): H 9.316 9.316 8.888 0.428 RESID 27 (K): N 119.792 119.792 122.573 -2.781 RESID 27 (K): HA 4.303 4.303 4.157 0.146 RESID 27 (K): C 54.469 54.469 176.467 -121.998 RESID 27 (K): CB 30.360 30.360 32.858 -2.498 RESID 27 (K): H 8.461 8.461 8.100 0.361 RESID 28 (K): N 122.343 122.343 120.722 1.621 RESID 28 (K): HA 4.106 4.106 3.801 0.305 RESID 28 (K): CA 53.883 53.883 55.801 -1.918 RESID 28 (K): CB 30.390 30.390 30.253 0.137 RESID 28 (K): H 8.157 8.157 8.241 -0.084 RESID 29 (L): N 118.006 118.006 123.078 -5.072 RESID 29 (L): HA 4.320 4.320 4.186 0.134 RESID 29 (L): CA 52.134 52.134 54.089 -1.955 RESID 29 (L): CB 26.262 26.262 42.781 -16.519 RESID 29 (L): H 8.290 8.290 7.544 0.746 N HA C CA CB H RESID 3 (Q): -4.878 1.161 ----- -2.570 0.185 0.768 RESID 4 (K): ----- -0.542 ----- -2.987 -2.818 -1.517 RESID 5 (W): -6.273 0.139 ----- -3.097 -3.312 -0.380 RESID 6 (M): -1.044 -1.156 ----- -2.933 -3.777 0.896 RESID 7 (W): -3.465 -0.173 ----- -3.109 -6.701 0.247 RESID 8 (T): -0.424 0.106 ----- -1.853 -2.566 0.046 RESID 9 (C): -6.480 0.459 ----- -6.168 15.726 -0.760 RESID 10 (D): -3.080 -0.524 ----- -1.984 -6.362 0.682 RESID 11 (S): -2.429 -0.019 ----- -1.787 -3.360 0.011 RESID 12 (E): 5.441 0.127 ----- -2.216 -3.123 0.016 RESID 13 (R): -4.817 0.263 ----- -3.711 -2.686 0.258 RESID 14 (K): -4.325 -0.168 ----- -0.839 -2.855 -0.358 RESID 15 (C): -2.014 0.353 ----- -5.723 12.709 0.389 RESID 16 (C): -4.837 0.305 ----- -10.280 9.963 0.524 RESID 17 (E): -3.158 0.052 ----- -2.410 -3.470 -0.540 RESID 18 (G): 4.262 ----- ----- -3.594 ----- 1.083 RESID 19 (M): -0.241 0.649 ----- -4.166 -0.073 -0.218 RESID 20 (V): -3.573 0.365 ----- -5.423 -0.626 0.305 RESID 21 (C): -5.886 0.122 ----- -6.204 11.318 0.151 RESID 22 (R): 9.095 -0.098 ----- -2.280 3.219 0.358 RESID 23 (L): 3.943 -0.294 ----- 2.230 -4.323 -0.336 RESID 24 (W): 7.449 0.224 ----- -1.676 -3.068 0.383 RESID 25 (C): -3.415 -0.401 ----- -5.575 10.413 -0.709 RESID 26 (K): 0.438 0.056 ----- -3.197 -3.727 0.428 RESID 27 (K): -2.781 0.146 -121.998 ----- -2.498 0.361 RESID 28 (K): 1.621 0.305 ----- -1.918 0.137 -0.084 RESID 29 (L): -5.072 0.134 ----- -1.955 -16.519 0.746 DATA CS_STAT_INFO N RMS: 4.351 ppm Count: 27 Average Difference: 1.372 +/- 4.208 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 29 Average Difference: -0.099 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 121.998 ppm Count: 1 Average Difference: 121.998 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.110 ppm Count: 27 Average Difference: 3.400 +/- 2.354 ppm DATA CS_STAT_INFO CB RMS: 7.090 ppm Count: 27 Average Difference: -0.080 +/- 7.225 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 28 Average Difference: -0.106 +/- 0.567 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 119.993 -2.325 RESID 2 (C): HA 5.094 5.094 4.397 0.697 RESID 2 (C): CA 51.805 51.805 58.387 -6.582 RESID 2 (C): CB 40.451 40.451 27.867 12.584 RESID 2 (C): H 8.171 8.171 7.741 0.430 RESID 3 (Q): N 117.434 117.434 122.230 -4.796 RESID 3 (Q): HA 4.517 4.517 3.629 0.888 RESID 3 (Q): CA 52.011 52.011 54.682 -2.671 RESID 3 (Q): CB 28.970 28.970 28.015 0.955 RESID 3 (Q): H 9.221 9.221 8.591 0.630 RESID 4 (K): HA 3.708 3.708 4.153 -0.445 RESID 4 (K): CA 52.506 52.506 55.874 -3.368 RESID 4 (K): CB 29.985 29.985 32.304 -2.319 RESID 4 (K): H 5.270 5.270 6.582 -1.312 RESID 5 (W): N 118.577 118.577 123.824 -5.247 RESID 5 (W): HA 4.317 4.317 4.162 0.155 RESID 5 (W): CA 56.591 56.591 59.397 -2.806 RESID 5 (W): CB 25.632 25.632 28.854 -3.221 RESID 5 (W): H 7.941 7.941 8.242 -0.301 RESID 6 (M): N 118.041 118.041 118.222 -0.181 RESID 6 (M): HA 3.924 3.924 4.687 -0.763 RESID 6 (M): CA 53.883 53.883 56.596 -2.713 RESID 6 (M): CB 27.846 27.846 31.341 -3.495 RESID 6 (M): H 9.139 9.139 7.375 1.764 RESID 7 (W): N 121.757 121.757 125.323 -3.566 RESID 7 (W): HA 5.075 5.075 5.204 -0.129 RESID 7 (W): CA 53.113 53.113 56.517 -3.404 RESID 7 (W): CB 26.919 26.919 33.671 -6.752 RESID 7 (W): H 8.676 8.676 8.263 0.413 RESID 8 (T): N 112.611 112.611 112.113 0.498 RESID 8 (T): HA 4.576 4.576 4.704 -0.128 RESID 8 (T): CA 60.134 60.134 61.209 -1.075 RESID 8 (T): CB 67.139 67.139 70.471 -3.332 RESID 8 (T): H 8.533 8.533 8.347 0.186 RESID 9 (C): N 116.041 116.041 120.594 -4.553 RESID 9 (C): HA 5.198 5.198 4.848 0.350 RESID 9 (C): CA 50.915 50.915 56.810 -5.895 RESID 9 (C): CB 45.428 45.428 30.020 15.408 RESID 9 (C): H 7.841 7.841 8.719 -0.878 RESID 10 (D): N 118.399 118.399 120.074 -1.675 RESID 10 (D): HA 4.433 4.433 4.942 -0.509 RESID 10 (D): CA 51.222 51.222 53.025 -1.803 RESID 10 (D): CB 37.016 37.016 45.023 -8.007 RESID 10 (D): H 8.744 8.744 8.270 0.474 RESID 11 (S): N 112.253 112.253 114.815 -2.562 RESID 11 (S): HA 4.124 4.124 4.220 -0.096 RESID 11 (S): CA 59.020 59.020 60.863 -1.843 RESID 11 (S): CB 60.066 60.066 63.463 -3.397 RESID 11 (S): H 8.424 8.424 8.455 -0.031 RESID 12 (E): N 124.186 124.186 120.310 3.876 RESID 12 (E): HA 4.481 4.481 4.196 0.285 RESID 12 (E): CA 53.836 53.836 57.599 -3.763 RESID 12 (E): CB 26.863 26.863 29.584 -2.721 RESID 12 (E): H 8.239 8.239 8.318 -0.079 RESID 13 (R): N 116.195 116.195 120.248 -4.053 RESID 13 (R): HA 4.557 4.557 4.345 0.212 RESID 13 (R): CA 51.992 51.992 55.271 -3.279 RESID 13 (R): CB 26.776 26.776 29.718 -2.942 RESID 13 (R): H 8.194 8.194 8.012 0.182 RESID 14 (K): N 121.150 121.150 125.518 -4.368 RESID 14 (K): HA 4.405 4.405 4.687 -0.282 RESID 14 (K): CA 53.159 53.159 55.026 -1.867 RESID 14 (K): CB 31.014 31.014 34.483 -3.469 RESID 14 (K): H 7.969 7.969 8.216 -0.247 RESID 15 (C): N 119.435 119.435 122.378 -2.943 RESID 15 (C): HA 4.937 4.937 4.657 0.280 RESID 15 (C): CA 53.093 53.093 58.850 -5.757 RESID 15 (C): CB 38.004 38.004 25.621 12.383 RESID 15 (C): H 9.162 9.162 8.641 0.521 RESID 16 (C): N 120.864 120.864 125.946 -5.082 RESID 16 (C): HA 4.555 4.555 4.317 0.238 RESID 16 (C): CA 51.362 51.362 60.866 -9.504 RESID 16 (C): CB 37.233 37.233 27.579 9.654 RESID 16 (C): H 9.123 9.123 8.631 0.492 RESID 17 (E): N 118.077 118.077 118.563 -0.486 RESID 17 (E): HA 4.083 4.083 4.058 0.025 RESID 17 (E): CA 54.840 54.840 57.148 -2.308 RESID 17 (E): CB 25.898 25.898 28.804 -2.906 RESID 17 (E): H 8.305 8.305 8.833 -0.528 RESID 18 (G): N 111.182 111.182 106.790 4.392 RESID 18 (G): CA 42.012 42.012 45.605 -3.593 RESID 18 (G): H 8.861 8.861 8.100 0.761 RESID 19 (M): N 117.827 117.827 118.359 -0.532 RESID 19 (M): HA 5.097 5.097 4.851 0.246 RESID 19 (M): CA 51.128 51.128 55.283 -4.155 RESID 19 (M): CB 34.904 34.904 34.955 -0.051 RESID 19 (M): H 7.528 7.528 7.632 -0.104 RESID 20 (V): N 116.719 116.719 117.498 -0.779 RESID 20 (V): HA 4.473 4.473 4.260 0.213 RESID 20 (V): CA 56.451 56.451 61.573 -5.122 RESID 20 (V): CB 32.117 32.117 32.428 -0.311 RESID 20 (V): H 9.110 9.110 8.330 0.780 RESID 21 (C): N 122.699 122.699 128.551 -5.852 RESID 21 (C): HA 4.808 4.808 4.770 0.038 RESID 21 (C): CA 52.509 52.509 59.272 -6.763 RESID 21 (C): CB 37.078 37.078 25.200 11.878 RESID 21 (C): H 8.943 8.943 8.857 0.086 RESID 22 (R): N 134.904 134.904 124.807 10.097 RESID 22 (R): HA 4.522 4.522 4.523 -0.001 RESID 22 (R): CA 52.576 52.576 54.826 -2.250 RESID 22 (R): CB 33.792 33.792 30.951 2.841 RESID 22 (R): H 8.248 8.248 8.000 0.248 RESID 23 (L): N 123.936 123.936 120.634 3.302 RESID 23 (L): HA 3.723 3.723 3.984 -0.261 RESID 23 (L): CA 58.762 58.762 56.902 1.860 RESID 23 (L): CB 37.343 37.343 42.018 -4.675 RESID 23 (L): H 8.108 8.108 8.326 -0.218 RESID 24 (W): N 123.699 123.699 116.905 6.794 RESID 24 (W): HA 5.319 5.319 5.263 0.056 RESID 24 (W): CA 53.633 53.633 54.801 -1.168 RESID 24 (W): CB 29.503 29.503 31.582 -2.079 RESID 24 (W): H 8.115 8.115 7.713 0.402 RESID 25 (C): N 118.684 118.684 124.839 -6.155 RESID 25 (C): HA 4.915 4.915 5.076 -0.161 RESID 25 (C): CA 53.656 53.656 59.067 -5.411 RESID 25 (C): CB 37.264 37.264 27.298 9.966 RESID 25 (C): H 8.671 8.671 9.187 -0.516 RESID 26 (K): N 124.865 124.865 124.235 0.630 RESID 26 (K): HA 4.973 4.973 4.706 0.267 RESID 26 (K): CA 52.104 52.104 54.933 -2.829 RESID 26 (K): CB 32.887 32.887 36.907 -4.020 RESID 26 (K): H 9.316 9.316 8.503 0.813 RESID 27 (K): N 119.792 119.792 121.337 -1.545 RESID 27 (K): HA 4.303 4.303 4.253 0.050 RESID 27 (K): C 54.469 54.469 176.817 -122.348 RESID 27 (K): CB 30.360 30.360 32.624 -2.264 RESID 27 (K): H 8.461 8.461 8.759 -0.298 RESID 28 (K): N 122.343 122.343 124.220 -1.877 RESID 28 (K): HA 4.106 4.106 4.392 -0.286 RESID 28 (K): CA 53.883 53.883 56.028 -2.144 RESID 28 (K): CB 30.390 30.390 31.963 -1.573 RESID 28 (K): H 8.157 8.157 8.581 -0.424 RESID 29 (L): N 118.006 118.006 123.821 -5.815 RESID 29 (L): HA 4.320 4.320 4.225 0.095 RESID 29 (L): CA 52.134 52.134 55.835 -3.701 RESID 29 (L): CB 26.262 26.262 42.354 -16.092 RESID 29 (L): H 8.290 8.290 8.555 -0.265 N HA C CA CB H RESID 3 (Q): -4.796 0.888 ----- -2.671 0.955 0.630 RESID 4 (K): ----- -0.445 ----- -3.368 -2.319 -1.312 RESID 5 (W): -5.247 0.155 ----- -2.806 -3.221 -0.301 RESID 6 (M): -0.181 -0.763 ----- -2.713 -3.495 1.764 RESID 7 (W): -3.566 -0.129 ----- -3.404 -6.752 0.413 RESID 8 (T): 0.498 -0.128 ----- -1.075 -3.332 0.186 RESID 9 (C): -4.553 0.350 ----- -5.895 15.408 -0.878 RESID 10 (D): -1.675 -0.509 ----- -1.803 -8.007 0.474 RESID 11 (S): -2.562 -0.096 ----- -1.843 -3.397 -0.031 RESID 12 (E): 3.876 0.285 ----- -3.763 -2.721 -0.079 RESID 13 (R): -4.053 0.212 ----- -3.279 -2.942 0.182 RESID 14 (K): -4.368 -0.282 ----- -1.867 -3.469 -0.247 RESID 15 (C): -2.943 0.280 ----- -5.757 12.383 0.521 RESID 16 (C): -5.082 0.238 ----- -9.504 9.654 0.492 RESID 17 (E): -0.486 0.025 ----- -2.308 -2.906 -0.528 RESID 18 (G): 4.392 ----- ----- -3.593 ----- 0.761 RESID 19 (M): -0.532 0.246 ----- -4.155 -0.051 -0.104 RESID 20 (V): -0.779 0.213 ----- -5.122 -0.311 0.780 RESID 21 (C): -5.852 0.038 ----- -6.763 11.878 0.086 RESID 22 (R): 10.097 -0.001 ----- -2.250 2.841 0.248 RESID 23 (L): 3.302 -0.261 ----- 1.860 -4.675 -0.218 RESID 24 (W): 6.794 0.056 ----- -1.168 -2.079 0.402 RESID 25 (C): -6.155 -0.161 ----- -5.411 9.966 -0.516 RESID 26 (K): 0.630 0.267 ----- -2.829 -4.020 0.813 RESID 27 (K): -1.545 0.050 -122.348 ----- -2.264 -0.298 RESID 28 (K): -1.877 -0.286 ----- -2.144 -1.573 -0.424 RESID 29 (L): -5.815 0.095 ----- -3.701 -16.092 -0.265 DATA CS_STAT_INFO N RMS: 4.198 ppm Count: 27 Average Difference: 1.289 +/- 4.071 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 29 Average Difference: -0.070 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 122.348 ppm Count: 1 Average Difference: 122.348 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.109 ppm Count: 27 Average Difference: 3.478 +/- 2.230 ppm DATA CS_STAT_INFO CB RMS: 7.194 ppm Count: 27 Average Difference: -0.076 +/- 7.331 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 28 Average Difference: -0.106 +/- 0.609 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 120.383 -2.715 RESID 2 (C): HA 5.094 5.094 4.514 0.580 RESID 2 (C): CA 51.805 51.805 58.446 -6.641 RESID 2 (C): CB 40.451 40.451 28.025 12.426 RESID 2 (C): H 8.171 8.171 7.764 0.407 RESID 3 (Q): N 117.434 117.434 121.990 -4.556 RESID 3 (Q): HA 4.517 4.517 3.615 0.902 RESID 3 (Q): CA 52.011 52.011 54.778 -2.767 RESID 3 (Q): CB 28.970 28.970 28.934 0.036 RESID 3 (Q): H 9.221 9.221 8.435 0.786 RESID 4 (K): HA 3.708 3.708 4.222 -0.514 RESID 4 (K): CA 52.506 52.506 55.591 -3.085 RESID 4 (K): CB 29.985 29.985 32.435 -2.450 RESID 4 (K): H 5.270 5.270 6.849 -1.579 RESID 5 (W): N 118.577 118.577 123.851 -5.274 RESID 5 (W): HA 4.317 4.317 4.165 0.152 RESID 5 (W): CA 56.591 56.591 59.561 -2.970 RESID 5 (W): CB 25.632 25.632 28.693 -3.061 RESID 5 (W): H 7.941 7.941 8.405 -0.464 RESID 6 (M): N 118.041 118.041 119.026 -0.985 RESID 6 (M): HA 3.924 3.924 5.163 -1.239 RESID 6 (M): CA 53.883 53.883 56.886 -3.003 RESID 6 (M): CB 27.846 27.846 32.244 -4.398 RESID 6 (M): H 9.139 9.139 8.765 0.374 RESID 7 (W): N 121.757 121.757 124.447 -2.690 RESID 7 (W): HA 5.075 5.075 5.244 -0.169 RESID 7 (W): CA 53.113 53.113 55.913 -2.800 RESID 7 (W): CB 26.919 26.919 34.004 -7.085 RESID 7 (W): H 8.676 8.676 8.332 0.344 RESID 8 (T): N 112.611 112.611 113.836 -1.225 RESID 8 (T): HA 4.576 4.576 4.882 -0.306 RESID 8 (T): CA 60.134 60.134 61.199 -1.065 RESID 8 (T): CB 67.139 67.139 69.830 -2.691 RESID 8 (T): H 8.533 8.533 8.322 0.211 RESID 9 (C): N 116.041 116.041 120.894 -4.853 RESID 9 (C): HA 5.198 5.198 4.693 0.505 RESID 9 (C): CA 50.915 50.915 56.952 -6.037 RESID 9 (C): CB 45.428 45.428 30.677 14.751 RESID 9 (C): H 7.841 7.841 8.242 -0.401 RESID 10 (D): N 118.399 118.399 119.943 -1.544 RESID 10 (D): HA 4.433 4.433 4.862 -0.429 RESID 10 (D): CA 51.222 51.222 53.426 -2.204 RESID 10 (D): CB 37.016 37.016 43.352 -6.336 RESID 10 (D): H 8.744 8.744 8.391 0.353 RESID 11 (S): N 112.253 112.253 114.202 -1.949 RESID 11 (S): HA 4.124 4.124 4.307 -0.183 RESID 11 (S): CA 59.020 59.020 60.304 -1.284 RESID 11 (S): CB 60.066 60.066 63.150 -3.084 RESID 11 (S): H 8.424 8.424 8.429 -0.005 RESID 12 (E): N 124.186 124.186 119.686 4.500 RESID 12 (E): HA 4.481 4.481 4.268 0.213 RESID 12 (E): CA 53.836 53.836 57.132 -3.296 RESID 12 (E): CB 26.863 26.863 29.897 -3.034 RESID 12 (E): H 8.239 8.239 8.118 0.121 RESID 13 (R): N 116.195 116.195 121.531 -5.336 RESID 13 (R): HA 4.557 4.557 4.247 0.310 RESID 13 (R): CA 51.992 51.992 55.823 -3.831 RESID 13 (R): CB 26.776 26.776 29.122 -2.345 RESID 13 (R): H 8.194 8.194 8.231 -0.037 RESID 14 (K): N 121.150 121.150 123.077 -1.927 RESID 14 (K): HA 4.405 4.405 4.646 -0.241 RESID 14 (K): CA 53.159 53.159 54.873 -1.714 RESID 14 (K): CB 31.014 31.014 34.336 -3.321 RESID 14 (K): H 7.969 7.969 8.105 -0.136 RESID 15 (C): N 119.435 119.435 119.659 -0.224 RESID 15 (C): HA 4.937 4.937 4.814 0.123 RESID 15 (C): CA 53.093 53.093 58.853 -5.760 RESID 15 (C): CB 38.004 38.004 25.394 12.610 RESID 15 (C): H 9.162 9.162 8.683 0.479 RESID 16 (C): N 120.864 120.864 125.050 -4.186 RESID 16 (C): HA 4.555 4.555 4.299 0.256 RESID 16 (C): CA 51.362 51.362 61.917 -10.555 RESID 16 (C): CB 37.233 37.233 27.399 9.834 RESID 16 (C): H 9.123 9.123 8.569 0.554 RESID 17 (E): N 118.077 118.077 120.014 -1.937 RESID 17 (E): HA 4.083 4.083 3.955 0.128 RESID 17 (E): CA 54.840 54.840 56.816 -1.976 RESID 17 (E): CB 25.898 25.898 29.063 -3.165 RESID 17 (E): H 8.305 8.305 8.954 -0.649 RESID 18 (G): N 111.182 111.182 107.006 4.176 RESID 18 (G): CA 42.012 42.012 45.706 -3.694 RESID 18 (G): H 8.861 8.861 7.935 0.926 RESID 19 (M): N 117.827 117.827 117.333 0.494 RESID 19 (M): HA 5.097 5.097 4.412 0.685 RESID 19 (M): CA 51.128 51.128 54.955 -3.827 RESID 19 (M): CB 34.904 34.904 34.636 0.268 RESID 19 (M): H 7.528 7.528 7.433 0.095 RESID 20 (V): N 116.719 116.719 120.966 -4.247 RESID 20 (V): HA 4.473 4.473 4.145 0.328 RESID 20 (V): CA 56.451 56.451 61.369 -4.918 RESID 20 (V): CB 32.117 32.117 33.732 -1.615 RESID 20 (V): H 9.110 9.110 8.229 0.881 RESID 21 (C): N 122.699 122.699 128.724 -6.025 RESID 21 (C): HA 4.808 4.808 4.886 -0.078 RESID 21 (C): CA 52.509 52.509 58.997 -6.488 RESID 21 (C): CB 37.078 37.078 26.949 10.129 RESID 21 (C): H 8.943 8.943 8.732 0.211 RESID 22 (R): N 134.904 134.904 125.703 9.201 RESID 22 (R): HA 4.522 4.522 4.480 0.042 RESID 22 (R): CA 52.576 52.576 55.662 -3.086 RESID 22 (R): CB 33.792 33.792 31.096 2.696 RESID 22 (R): H 8.248 8.248 8.209 0.039 RESID 23 (L): N 123.936 123.936 121.450 2.486 RESID 23 (L): HA 3.723 3.723 4.001 -0.278 RESID 23 (L): CA 58.762 58.762 57.107 1.655 RESID 23 (L): CB 37.343 37.343 42.096 -4.753 RESID 23 (L): H 8.108 8.108 8.287 -0.179 RESID 24 (W): N 123.699 123.699 116.641 7.058 RESID 24 (W): HA 5.319 5.319 5.301 0.018 RESID 24 (W): CA 53.633 53.633 55.303 -1.671 RESID 24 (W): CB 29.503 29.503 31.752 -2.249 RESID 24 (W): H 8.115 8.115 7.777 0.338 RESID 25 (C): N 118.684 118.684 124.569 -5.885 RESID 25 (C): HA 4.915 4.915 5.191 -0.276 RESID 25 (C): CA 53.656 53.656 58.825 -5.169 RESID 25 (C): CB 37.264 37.264 27.410 9.854 RESID 25 (C): H 8.671 8.671 9.344 -0.673 RESID 26 (K): N 124.865 124.865 123.151 1.714 RESID 26 (K): HA 4.973 4.973 4.689 0.284 RESID 26 (K): CA 52.104 52.104 54.706 -2.602 RESID 26 (K): CB 32.887 32.887 37.260 -4.373 RESID 26 (K): H 9.316 9.316 8.061 1.255 RESID 27 (K): N 119.792 119.792 120.991 -1.199 RESID 27 (K): HA 4.303 4.303 4.216 0.087 RESID 27 (K): C 54.469 54.469 176.100 -121.631 RESID 27 (K): CB 30.360 30.360 32.826 -2.466 RESID 27 (K): H 8.461 8.461 8.027 0.434 RESID 28 (K): N 122.343 122.343 121.867 0.476 RESID 28 (K): HA 4.106 4.106 4.071 0.035 RESID 28 (K): CA 53.883 53.883 57.128 -3.245 RESID 28 (K): CB 30.390 30.390 31.660 -1.270 RESID 28 (K): H 8.157 8.157 8.275 -0.118 RESID 29 (L): N 118.006 118.006 124.964 -6.958 RESID 29 (L): HA 4.320 4.320 4.512 -0.192 RESID 29 (L): CA 52.134 52.134 54.422 -2.288 RESID 29 (L): CB 26.262 26.262 42.391 -16.129 RESID 29 (L): H 8.290 8.290 8.536 -0.246 N HA C CA CB H RESID 3 (Q): -4.556 0.902 ----- -2.767 0.036 0.786 RESID 4 (K): ----- -0.514 ----- -3.085 -2.450 -1.579 RESID 5 (W): -5.274 0.152 ----- -2.970 -3.061 -0.464 RESID 6 (M): -0.985 -1.239 ----- -3.003 -4.398 0.374 RESID 7 (W): -2.690 -0.169 ----- -2.800 -7.085 0.344 RESID 8 (T): -1.225 -0.306 ----- -1.065 -2.691 0.211 RESID 9 (C): -4.853 0.505 ----- -6.037 14.751 -0.401 RESID 10 (D): -1.544 -0.429 ----- -2.204 -6.336 0.353 RESID 11 (S): -1.949 -0.183 ----- -1.284 -3.084 -0.005 RESID 12 (E): 4.500 0.213 ----- -3.296 -3.034 0.121 RESID 13 (R): -5.336 0.310 ----- -3.831 -2.345 -0.037 RESID 14 (K): -1.927 -0.241 ----- -1.714 -3.321 -0.136 RESID 15 (C): -0.224 0.123 ----- -5.760 12.610 0.479 RESID 16 (C): -4.186 0.256 ----- -10.555 9.834 0.554 RESID 17 (E): -1.937 0.128 ----- -1.976 -3.165 -0.649 RESID 18 (G): 4.176 ----- ----- -3.694 ----- 0.926 RESID 19 (M): 0.494 0.685 ----- -3.827 0.268 0.095 RESID 20 (V): -4.247 0.328 ----- -4.918 -1.615 0.881 RESID 21 (C): -6.025 -0.078 ----- -6.488 10.129 0.211 RESID 22 (R): 9.201 0.042 ----- -3.086 2.696 0.039 RESID 23 (L): 2.486 -0.278 ----- 1.655 -4.753 -0.179 RESID 24 (W): 7.058 0.018 ----- -1.671 -2.249 0.338 RESID 25 (C): -5.885 -0.276 ----- -5.169 9.854 -0.673 RESID 26 (K): 1.714 0.284 ----- -2.602 -4.373 1.255 RESID 27 (K): -1.199 0.087 -121.631 ----- -2.466 0.434 RESID 28 (K): 0.476 0.035 ----- -3.245 -1.270 -0.118 RESID 29 (L): -6.958 -0.192 ----- -2.288 -16.129 -0.246 DATA CS_STAT_INFO N RMS: 4.170 ppm Count: 27 Average Difference: 1.245 +/- 4.056 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 29 Average Difference: -0.060 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 121.631 ppm Count: 1 Average Difference: 121.631 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.158 ppm Count: 27 Average Difference: 3.493 +/- 2.299 ppm DATA CS_STAT_INFO CB RMS: 7.017 ppm Count: 27 Average Difference: 0.045 +/- 7.151 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 28 Average Difference: -0.119 +/- 0.571 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 120.883 -3.215 RESID 2 (C): HA 5.094 5.094 4.600 0.494 RESID 2 (C): CA 51.805 51.805 58.564 -6.759 RESID 2 (C): CB 40.451 40.451 28.418 12.033 RESID 2 (C): H 8.171 8.171 8.460 -0.289 RESID 3 (Q): N 117.434 117.434 121.887 -4.453 RESID 3 (Q): HA 4.517 4.517 3.357 1.160 RESID 3 (Q): CA 52.011 52.011 54.700 -2.689 RESID 3 (Q): CB 28.970 28.970 28.431 0.538 RESID 3 (Q): H 9.221 9.221 8.450 0.771 RESID 4 (K): HA 3.708 3.708 4.216 -0.508 RESID 4 (K): CA 52.506 52.506 55.572 -3.066 RESID 4 (K): CB 29.985 29.985 32.672 -2.687 RESID 4 (K): H 5.270 5.270 6.520 -1.250 RESID 5 (W): N 118.577 118.577 124.876 -6.299 RESID 5 (W): HA 4.317 4.317 4.158 0.159 RESID 5 (W): CA 56.591 56.591 59.526 -2.935 RESID 5 (W): CB 25.632 25.632 28.960 -3.328 RESID 5 (W): H 7.941 7.941 8.034 -0.093 RESID 6 (M): N 118.041 118.041 118.771 -0.730 RESID 6 (M): HA 3.924 3.924 4.910 -0.986 RESID 6 (M): CA 53.883 53.883 56.695 -2.812 RESID 6 (M): CB 27.846 27.846 31.575 -3.729 RESID 6 (M): H 9.139 9.139 7.755 1.384 RESID 7 (W): N 121.757 121.757 125.207 -3.450 RESID 7 (W): HA 5.075 5.075 5.205 -0.130 RESID 7 (W): CA 53.113 53.113 56.450 -3.337 RESID 7 (W): CB 26.919 26.919 33.740 -6.821 RESID 7 (W): H 8.676 8.676 8.349 0.327 RESID 8 (T): N 112.611 112.611 112.936 -0.325 RESID 8 (T): HA 4.576 4.576 4.678 -0.102 RESID 8 (T): CA 60.134 60.134 61.212 -1.078 RESID 8 (T): CB 67.139 67.139 70.197 -3.058 RESID 8 (T): H 8.533 8.533 8.397 0.136 RESID 9 (C): N 116.041 116.041 120.868 -4.827 RESID 9 (C): HA 5.198 5.198 4.738 0.460 RESID 9 (C): CA 50.915 50.915 57.125 -6.210 RESID 9 (C): CB 45.428 45.428 29.903 15.525 RESID 9 (C): H 7.841 7.841 8.669 -0.828 RESID 10 (D): N 118.399 118.399 119.413 -1.014 RESID 10 (D): HA 4.433 4.433 4.854 -0.421 RESID 10 (D): CA 51.222 51.222 53.464 -2.242 RESID 10 (D): CB 37.016 37.016 43.621 -6.605 RESID 10 (D): H 8.744 8.744 8.641 0.103 RESID 11 (S): N 112.253 112.253 114.726 -2.473 RESID 11 (S): HA 4.124 4.124 4.387 -0.263 RESID 11 (S): CA 59.020 59.020 60.190 -1.170 RESID 11 (S): CB 60.066 60.066 63.394 -3.328 RESID 11 (S): H 8.424 8.424 8.533 -0.109 RESID 12 (E): N 124.186 124.186 118.725 5.461 RESID 12 (E): HA 4.481 4.481 4.291 0.190 RESID 12 (E): CA 53.836 53.836 56.995 -3.159 RESID 12 (E): CB 26.863 26.863 30.491 -3.628 RESID 12 (E): H 8.239 8.239 8.057 0.182 RESID 13 (R): N 116.195 116.195 122.013 -5.818 RESID 13 (R): HA 4.557 4.557 4.226 0.331 RESID 13 (R): CA 51.992 51.992 56.060 -4.068 RESID 13 (R): CB 26.776 26.776 29.196 -2.420 RESID 13 (R): H 8.194 8.194 8.104 0.090 RESID 14 (K): N 121.150 121.150 125.089 -3.939 RESID 14 (K): HA 4.405 4.405 4.615 -0.210 RESID 14 (K): CA 53.159 53.159 54.124 -0.965 RESID 14 (K): CB 31.014 31.014 34.510 -3.496 RESID 14 (K): H 7.969 7.969 8.112 -0.143 RESID 15 (C): N 119.435 119.435 119.133 0.302 RESID 15 (C): HA 4.937 4.937 4.715 0.222 RESID 15 (C): CA 53.093 53.093 59.064 -5.971 RESID 15 (C): CB 38.004 38.004 25.775 12.229 RESID 15 (C): H 9.162 9.162 8.695 0.467 RESID 16 (C): N 120.864 120.864 124.974 -4.110 RESID 16 (C): HA 4.555 4.555 4.283 0.272 RESID 16 (C): CA 51.362 51.362 62.003 -10.641 RESID 16 (C): CB 37.233 37.233 27.277 9.956 RESID 16 (C): H 9.123 9.123 8.691 0.432 RESID 17 (E): N 118.077 118.077 118.366 -0.289 RESID 17 (E): HA 4.083 4.083 3.990 0.093 RESID 17 (E): CA 54.840 54.840 57.277 -2.437 RESID 17 (E): CB 25.898 25.898 28.720 -2.822 RESID 17 (E): H 8.305 8.305 8.955 -0.650 RESID 18 (G): N 111.182 111.182 107.189 3.993 RESID 18 (G): CA 42.012 42.012 45.541 -3.529 RESID 18 (G): H 8.861 8.861 7.767 1.094 RESID 19 (M): N 117.827 117.827 118.403 -0.576 RESID 19 (M): HA 5.097 5.097 4.523 0.574 RESID 19 (M): CA 51.128 51.128 55.096 -3.967 RESID 19 (M): CB 34.904 34.904 34.976 -0.072 RESID 19 (M): H 7.528 7.528 7.601 -0.073 RESID 20 (V): N 116.719 116.719 121.810 -5.091 RESID 20 (V): HA 4.473 4.473 4.039 0.434 RESID 20 (V): CA 56.451 56.451 61.765 -5.314 RESID 20 (V): CB 32.117 32.117 30.840 1.277 RESID 20 (V): H 9.110 9.110 8.684 0.426 RESID 21 (C): N 122.699 122.699 128.980 -6.281 RESID 21 (C): HA 4.808 4.808 4.682 0.126 RESID 21 (C): CA 52.509 52.509 59.432 -6.923 RESID 21 (C): CB 37.078 37.078 26.765 10.313 RESID 21 (C): H 8.943 8.943 8.785 0.158 RESID 22 (R): N 134.904 134.904 125.813 9.091 RESID 22 (R): HA 4.522 4.522 4.488 0.034 RESID 22 (R): CA 52.576 52.576 55.553 -2.978 RESID 22 (R): CB 33.792 33.792 31.252 2.540 RESID 22 (R): H 8.248 8.248 8.078 0.170 RESID 23 (L): N 123.936 123.936 120.775 3.161 RESID 23 (L): HA 3.723 3.723 3.999 -0.276 RESID 23 (L): CA 58.762 58.762 56.999 1.763 RESID 23 (L): CB 37.343 37.343 41.944 -4.601 RESID 23 (L): H 8.108 8.108 8.231 -0.123 RESID 24 (W): N 123.699 123.699 116.244 7.455 RESID 24 (W): HA 5.319 5.319 5.306 0.013 RESID 24 (W): CA 53.633 53.633 55.039 -1.406 RESID 24 (W): CB 29.503 29.503 32.206 -2.703 RESID 24 (W): H 8.115 8.115 7.764 0.351 RESID 25 (C): N 118.684 118.684 122.821 -4.137 RESID 25 (C): HA 4.915 4.915 5.443 -0.528 RESID 25 (C): CA 53.656 53.656 58.578 -4.922 RESID 25 (C): CB 37.264 37.264 27.172 10.092 RESID 25 (C): H 8.671 8.671 9.162 -0.491 RESID 26 (K): N 124.865 124.865 122.935 1.930 RESID 26 (K): HA 4.973 4.973 4.914 0.059 RESID 26 (K): CA 52.104 52.104 55.426 -3.322 RESID 26 (K): CB 32.887 32.887 37.300 -4.413 RESID 26 (K): H 9.316 9.316 8.300 1.016 RESID 27 (K): N 119.792 119.792 120.520 -0.728 RESID 27 (K): HA 4.303 4.303 4.484 -0.181 RESID 27 (K): C 54.469 54.469 176.372 -121.903 RESID 27 (K): CB 30.360 30.360 33.371 -3.011 RESID 27 (K): H 8.461 8.461 8.486 -0.025 RESID 28 (K): N 122.343 122.343 121.164 1.179 RESID 28 (K): HA 4.106 4.106 4.094 0.012 RESID 28 (K): CA 53.883 53.883 56.424 -2.541 RESID 28 (K): CB 30.390 30.390 30.660 -0.270 RESID 28 (K): H 8.157 8.157 8.486 -0.329 RESID 29 (L): N 118.006 118.006 123.173 -5.167 RESID 29 (L): HA 4.320 4.320 4.387 -0.067 RESID 29 (L): CA 52.134 52.134 55.597 -3.463 RESID 29 (L): CB 26.262 26.262 43.501 -17.239 RESID 29 (L): H 8.290 8.290 8.145 0.145 N HA C CA CB H RESID 3 (Q): -4.453 1.160 ----- -2.689 0.538 0.771 RESID 4 (K): ----- -0.508 ----- -3.066 -2.687 -1.250 RESID 5 (W): -6.299 0.159 ----- -2.935 -3.328 -0.093 RESID 6 (M): -0.730 -0.986 ----- -2.812 -3.729 1.384 RESID 7 (W): -3.450 -0.130 ----- -3.337 -6.821 0.327 RESID 8 (T): -0.325 -0.102 ----- -1.078 -3.058 0.136 RESID 9 (C): -4.827 0.460 ----- -6.210 15.525 -0.828 RESID 10 (D): -1.014 -0.421 ----- -2.242 -6.605 0.103 RESID 11 (S): -2.473 -0.263 ----- -1.170 -3.328 -0.109 RESID 12 (E): 5.461 0.190 ----- -3.159 -3.628 0.182 RESID 13 (R): -5.818 0.331 ----- -4.068 -2.420 0.090 RESID 14 (K): -3.939 -0.210 ----- -0.965 -3.496 -0.143 RESID 15 (C): 0.302 0.222 ----- -5.971 12.229 0.467 RESID 16 (C): -4.110 0.272 ----- -10.641 9.956 0.432 RESID 17 (E): -0.289 0.093 ----- -2.437 -2.822 -0.650 RESID 18 (G): 3.993 ----- ----- -3.529 ----- 1.094 RESID 19 (M): -0.576 0.574 ----- -3.967 -0.072 -0.073 RESID 20 (V): -5.091 0.434 ----- -5.314 1.277 0.426 RESID 21 (C): -6.281 0.126 ----- -6.923 10.313 0.158 RESID 22 (R): 9.091 0.034 ----- -2.978 2.540 0.170 RESID 23 (L): 3.161 -0.276 ----- 1.763 -4.601 -0.123 RESID 24 (W): 7.455 0.013 ----- -1.406 -2.703 0.351 RESID 25 (C): -4.137 -0.528 ----- -4.922 10.092 -0.491 RESID 26 (K): 1.930 0.059 ----- -3.322 -4.413 1.016 RESID 27 (K): -0.728 -0.181 -121.903 ----- -3.011 -0.025 RESID 28 (K): 1.179 0.012 ----- -2.541 -0.270 -0.329 RESID 29 (L): -5.167 -0.067 ----- -3.463 -17.239 0.145 DATA CS_STAT_INFO N RMS: 4.253 ppm Count: 27 Average Difference: 1.124 +/- 4.180 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 29 Average Difference: -0.063 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 121.903 ppm Count: 1 Average Difference: 121.903 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.262 ppm Count: 27 Average Difference: 3.561 +/- 2.386 ppm DATA CS_STAT_INFO CB RMS: 7.168 ppm Count: 27 Average Difference: -0.010 +/- 7.305 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 28 Average Difference: -0.102 +/- 0.564 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 120.462 -2.794 RESID 2 (C): HA 5.094 5.094 4.819 0.275 RESID 2 (C): CA 51.805 51.805 57.929 -6.125 RESID 2 (C): CB 40.451 40.451 29.931 10.520 RESID 2 (C): H 8.171 8.171 7.970 0.201 RESID 3 (Q): N 117.434 117.434 123.095 -5.661 RESID 3 (Q): HA 4.517 4.517 3.500 1.017 RESID 3 (Q): CA 52.011 52.011 53.970 -1.959 RESID 3 (Q): CB 28.970 28.970 29.049 -0.079 RESID 3 (Q): H 9.221 9.221 8.329 0.892 RESID 4 (K): HA 3.708 3.708 4.234 -0.526 RESID 4 (K): CA 52.506 52.506 55.310 -2.804 RESID 4 (K): CB 29.985 29.985 31.518 -1.533 RESID 4 (K): H 5.270 5.270 6.716 -1.446 RESID 5 (W): N 118.577 118.577 124.244 -5.667 RESID 5 (W): HA 4.317 4.317 4.142 0.175 RESID 5 (W): CA 56.591 56.591 59.517 -2.926 RESID 5 (W): CB 25.632 25.632 28.704 -3.072 RESID 5 (W): H 7.941 7.941 8.280 -0.339 RESID 6 (M): N 118.041 118.041 118.818 -0.777 RESID 6 (M): HA 3.924 3.924 4.753 -0.829 RESID 6 (M): CA 53.883 53.883 56.459 -2.576 RESID 6 (M): CB 27.846 27.846 31.392 -3.546 RESID 6 (M): H 9.139 9.139 7.477 1.662 RESID 7 (W): N 121.757 121.757 124.979 -3.222 RESID 7 (W): HA 5.075 5.075 5.249 -0.174 RESID 7 (W): CA 53.113 53.113 55.844 -2.731 RESID 7 (W): CB 26.919 26.919 33.658 -6.739 RESID 7 (W): H 8.676 8.676 8.268 0.408 RESID 8 (T): N 112.611 112.611 113.786 -1.175 RESID 8 (T): HA 4.576 4.576 4.539 0.037 RESID 8 (T): CA 60.134 60.134 61.310 -1.176 RESID 8 (T): CB 67.139 67.139 69.886 -2.748 RESID 8 (T): H 8.533 8.533 8.360 0.173 RESID 9 (C): N 116.041 116.041 121.496 -5.455 RESID 9 (C): HA 5.198 5.198 4.713 0.485 RESID 9 (C): CA 50.915 50.915 57.166 -6.251 RESID 9 (C): CB 45.428 45.428 30.645 14.783 RESID 9 (C): H 7.841 7.841 8.405 -0.564 RESID 10 (D): N 118.399 118.399 120.197 -1.798 RESID 10 (D): HA 4.433 4.433 4.921 -0.488 RESID 10 (D): CA 51.222 51.222 53.530 -2.308 RESID 10 (D): CB 37.016 37.016 43.273 -6.257 RESID 10 (D): H 8.744 8.744 8.529 0.215 RESID 11 (S): N 112.253 112.253 115.159 -2.906 RESID 11 (S): HA 4.124 4.124 4.356 -0.232 RESID 11 (S): CA 59.020 59.020 61.253 -2.233 RESID 11 (S): CB 60.066 60.066 63.360 -3.294 RESID 11 (S): H 8.424 8.424 8.485 -0.061 RESID 12 (E): N 124.186 124.186 120.203 3.983 RESID 12 (E): HA 4.481 4.481 4.370 0.111 RESID 12 (E): CA 53.836 53.836 57.182 -3.346 RESID 12 (E): CB 26.863 26.863 29.607 -2.744 RESID 12 (E): H 8.239 8.239 8.164 0.075 RESID 13 (R): N 116.195 116.195 120.906 -4.711 RESID 13 (R): HA 4.557 4.557 4.259 0.298 RESID 13 (R): CA 51.992 51.992 55.975 -3.983 RESID 13 (R): CB 26.776 26.776 29.174 -2.398 RESID 13 (R): H 8.194 8.194 8.029 0.165 RESID 14 (K): N 121.150 121.150 123.529 -2.379 RESID 14 (K): HA 4.405 4.405 4.669 -0.264 RESID 14 (K): CA 53.159 53.159 55.010 -1.851 RESID 14 (K): CB 31.014 31.014 34.048 -3.034 RESID 14 (K): H 7.969 7.969 7.788 0.181 RESID 15 (C): N 119.435 119.435 121.859 -2.424 RESID 15 (C): HA 4.937 4.937 4.825 0.112 RESID 15 (C): CA 53.093 53.093 59.289 -6.196 RESID 15 (C): CB 38.004 38.004 26.195 11.809 RESID 15 (C): H 9.162 9.162 8.716 0.446 RESID 16 (C): N 120.864 120.864 124.830 -3.966 RESID 16 (C): HA 4.555 4.555 4.208 0.347 RESID 16 (C): CA 51.362 51.362 60.562 -9.200 RESID 16 (C): CB 37.233 37.233 26.873 10.360 RESID 16 (C): H 9.123 9.123 8.971 0.152 RESID 17 (E): N 118.077 118.077 117.904 0.173 RESID 17 (E): HA 4.083 4.083 3.921 0.162 RESID 17 (E): CA 54.840 54.840 57.400 -2.560 RESID 17 (E): CB 25.898 25.898 28.151 -2.253 RESID 17 (E): H 8.305 8.305 9.036 -0.731 RESID 18 (G): N 111.182 111.182 107.728 3.454 RESID 18 (G): CA 42.012 42.012 45.647 -3.635 RESID 18 (G): H 8.861 8.861 7.861 1.000 RESID 19 (M): N 117.827 117.827 118.394 -0.567 RESID 19 (M): HA 5.097 5.097 4.567 0.530 RESID 19 (M): CA 51.128 51.128 55.486 -4.358 RESID 19 (M): CB 34.904 34.904 34.922 -0.018 RESID 19 (M): H 7.528 7.528 7.549 -0.021 RESID 20 (V): N 116.719 116.719 121.557 -4.838 RESID 20 (V): HA 4.473 4.473 4.074 0.399 RESID 20 (V): CA 56.451 56.451 62.366 -5.915 RESID 20 (V): CB 32.117 32.117 32.784 -0.667 RESID 20 (V): H 9.110 9.110 8.126 0.984 RESID 21 (C): N 122.699 122.699 128.110 -5.411 RESID 21 (C): HA 4.808 4.808 4.784 0.024 RESID 21 (C): CA 52.509 52.509 58.976 -6.467 RESID 21 (C): CB 37.078 37.078 26.210 10.868 RESID 21 (C): H 8.943 8.943 8.726 0.217 RESID 22 (R): N 134.904 134.904 125.254 9.650 RESID 22 (R): HA 4.522 4.522 4.528 -0.006 RESID 22 (R): CA 52.576 52.576 54.917 -2.341 RESID 22 (R): CB 33.792 33.792 31.198 2.594 RESID 22 (R): H 8.248 8.248 8.202 0.046 RESID 23 (L): N 123.936 123.936 121.077 2.859 RESID 23 (L): HA 3.723 3.723 3.922 -0.199 RESID 23 (L): CA 58.762 58.762 56.989 1.773 RESID 23 (L): CB 37.343 37.343 42.125 -4.782 RESID 23 (L): H 8.108 8.108 8.393 -0.285 RESID 24 (W): N 123.699 123.699 116.504 7.195 RESID 24 (W): HA 5.319 5.319 5.131 0.188 RESID 24 (W): CA 53.633 53.633 55.238 -1.605 RESID 24 (W): CB 29.503 29.503 32.159 -2.656 RESID 24 (W): H 8.115 8.115 7.765 0.350 RESID 25 (C): N 118.684 118.684 123.910 -5.226 RESID 25 (C): HA 4.915 4.915 5.113 -0.198 RESID 25 (C): CA 53.656 53.656 58.850 -5.194 RESID 25 (C): CB 37.264 37.264 27.142 10.122 RESID 25 (C): H 8.671 8.671 9.203 -0.532 RESID 26 (K): N 124.865 124.865 124.664 0.201 RESID 26 (K): HA 4.973 4.973 4.805 0.168 RESID 26 (K): CA 52.104 52.104 55.184 -3.080 RESID 26 (K): CB 32.887 32.887 36.884 -3.997 RESID 26 (K): H 9.316 9.316 8.543 0.773 RESID 27 (K): N 119.792 119.792 120.252 -0.460 RESID 27 (K): HA 4.303 4.303 4.374 -0.071 RESID 27 (K): C 54.469 54.469 176.513 -122.044 RESID 27 (K): CB 30.360 30.360 33.192 -2.832 RESID 27 (K): H 8.461 8.461 8.540 -0.079 RESID 28 (K): N 122.343 122.343 121.710 0.633 RESID 28 (K): HA 4.106 4.106 4.332 -0.226 RESID 28 (K): CA 53.883 53.883 56.729 -2.846 RESID 28 (K): CB 30.390 30.390 32.340 -1.950 RESID 28 (K): H 8.157 8.157 8.602 -0.445 RESID 29 (L): N 118.006 118.006 127.145 -9.139 RESID 29 (L): HA 4.320 4.320 4.459 -0.139 RESID 29 (L): CA 52.134 52.134 55.771 -3.637 RESID 29 (L): CB 26.262 26.262 42.337 -16.075 RESID 29 (L): H 8.290 8.290 8.807 -0.517 N HA C CA CB H RESID 3 (Q): -5.661 1.017 ----- -1.959 -0.079 0.892 RESID 4 (K): ----- -0.526 ----- -2.804 -1.533 -1.446 RESID 5 (W): -5.667 0.175 ----- -2.926 -3.072 -0.339 RESID 6 (M): -0.777 -0.829 ----- -2.576 -3.546 1.662 RESID 7 (W): -3.222 -0.174 ----- -2.731 -6.739 0.408 RESID 8 (T): -1.175 0.037 ----- -1.176 -2.748 0.173 RESID 9 (C): -5.455 0.485 ----- -6.251 14.783 -0.564 RESID 10 (D): -1.798 -0.488 ----- -2.308 -6.257 0.215 RESID 11 (S): -2.906 -0.232 ----- -2.233 -3.294 -0.061 RESID 12 (E): 3.983 0.111 ----- -3.346 -2.744 0.075 RESID 13 (R): -4.711 0.298 ----- -3.983 -2.398 0.165 RESID 14 (K): -2.379 -0.264 ----- -1.851 -3.034 0.181 RESID 15 (C): -2.424 0.112 ----- -6.196 11.809 0.446 RESID 16 (C): -3.966 0.347 ----- -9.200 10.360 0.152 RESID 17 (E): 0.173 0.162 ----- -2.560 -2.253 -0.731 RESID 18 (G): 3.454 ----- ----- -3.635 ----- 1.000 RESID 19 (M): -0.567 0.530 ----- -4.358 -0.018 -0.021 RESID 20 (V): -4.838 0.399 ----- -5.915 -0.667 0.984 RESID 21 (C): -5.411 0.024 ----- -6.467 10.868 0.217 RESID 22 (R): 9.650 -0.006 ----- -2.341 2.594 0.046 RESID 23 (L): 2.859 -0.199 ----- 1.773 -4.782 -0.285 RESID 24 (W): 7.195 0.188 ----- -1.605 -2.656 0.350 RESID 25 (C): -5.226 -0.198 ----- -5.194 10.122 -0.532 RESID 26 (K): 0.201 0.168 ----- -3.080 -3.997 0.773 RESID 27 (K): -0.460 -0.071 -122.044 ----- -2.832 -0.079 RESID 28 (K): 0.633 -0.226 ----- -2.846 -1.950 -0.445 RESID 29 (L): -9.139 -0.139 ----- -3.637 -16.075 -0.517 DATA CS_STAT_INFO N RMS: 4.391 ppm Count: 27 Average Difference: 1.497 +/- 4.207 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 29 Average Difference: -0.066 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 122.044 ppm Count: 1 Average Difference: 122.044 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 4.131 ppm Count: 27 Average Difference: 3.538 +/- 2.173 ppm DATA CS_STAT_INFO CB RMS: 6.871 ppm Count: 27 Average Difference: -0.014 +/- 7.002 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 28 Average Difference: -0.104 +/- 0.622 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 117.668 117.668 121.397 -3.729 RESID 2 (C): HA 5.094 5.094 4.671 0.423 RESID 2 (C): CA 51.805 51.805 57.298 -5.493 RESID 2 (C): CB 40.451 40.451 28.430 12.021 RESID 2 (C): H 8.171 8.171 7.891 0.280 RESID 3 (Q): N 117.434 117.434 125.178 -7.744 RESID 3 (Q): HA 4.517 4.517 3.505 1.012 RESID 3 (Q): CA 52.011 52.011 54.126 -2.115 RESID 3 (Q): CB 28.970 28.970 27.743 1.227 RESID 3 (Q): H 9.221 9.221 8.255 0.966 RESID 4 (K): HA 3.708 3.708 4.197 -0.488 RESID 4 (K): CA 52.506 52.506 55.909 -3.403 RESID 4 (K): CB 29.985 29.985 32.421 -2.436 RESID 4 (K): H 5.270 5.270 6.525 -1.255 RESID 5 (W): N 118.577 118.577 123.498 -4.921 RESID 5 (W): HA 4.317 4.317 4.280 0.037 RESID 5 (W): CA 56.591 56.591 59.637 -3.046 RESID 5 (W): CB 25.632 25.632 28.783 -3.151 RESID 5 (W): H 7.941 7.941 8.419 -0.478 RESID 6 (M): N 118.041 118.041 118.573 -0.532 RESID 6 (M): HA 3.924 3.924 5.048 -1.124 RESID 6 (M): CA 53.883 53.883 56.935 -3.052 RESID 6 (M): CB 27.846 27.846 31.984 -4.138 RESID 6 (M): H 9.139 9.139 8.720 0.419 RESID 7 (W): N 121.757 121.757 125.555 -3.798 RESID 7 (W): HA 5.075 5.075 5.278 -0.203 RESID 7 (W): CA 53.113 53.113 56.715 -3.602 RESID 7 (W): CB 26.919 26.919 33.749 -6.830 RESID 7 (W): H 8.676 8.676 8.412 0.264 RESID 8 (T): N 112.611 112.611 112.048 0.563 RESID 8 (T): HA 4.576 4.576 4.708 -0.132 RESID 8 (T): CA 60.134 60.134 61.213 -1.079 RESID 8 (T): CB 67.139 67.139 70.563 -3.424 RESID 8 (T): H 8.533 8.533 8.422 0.111 RESID 9 (C): N 116.041 116.041 118.351 -2.310 RESID 9 (C): HA 5.198 5.198 4.749 0.449 RESID 9 (C): CA 50.915 50.915 57.316 -6.401 RESID 9 (C): CB 45.428 45.428 30.437 14.991 RESID 9 (C): H 7.841 7.841 8.535 -0.694 RESID 10 (D): N 118.399 118.399 121.411 -3.012 RESID 10 (D): HA 4.433 4.433 5.027 -0.594 RESID 10 (D): CA 51.222 51.222 53.424 -2.202 RESID 10 (D): CB 37.016 37.016 44.307 -7.291 RESID 10 (D): H 8.744 8.744 8.402 0.342 RESID 11 (S): N 112.253 112.253 114.922 -2.669 RESID 11 (S): HA 4.124 4.124 4.269 -0.145 RESID 11 (S): CA 59.020 59.020 60.666 -1.645 RESID 11 (S): CB 60.066 60.066 63.347 -3.281 RESID 11 (S): H 8.424 8.424 8.464 -0.040 RESID 12 (E): N 124.186 124.186 119.542 4.644 RESID 12 (E): HA 4.481 4.481 4.417 0.064 RESID 12 (E): CA 53.836 53.836 56.325 -2.489 RESID 12 (E): CB 26.863 26.863 29.902 -3.039 RESID 12 (E): H 8.239 8.239 8.332 -0.093 RESID 13 (R): N 116.195 116.195 121.403 -5.208 RESID 13 (R): HA 4.557 4.557 4.334 0.223 RESID 13 (R): CA 51.992 51.992 55.766 -3.774 RESID 13 (R): CB 26.776 26.776 29.772 -2.996 RESID 13 (R): H 8.194 8.194 7.984 0.210 RESID 14 (K): N 121.150 121.150 124.887 -3.737 RESID 14 (K): HA 4.405 4.405 4.727 -0.322 RESID 14 (K): CA 53.159 53.159 54.526 -1.367 RESID 14 (K): CB 31.014 31.014 33.673 -2.659 RESID 14 (K): H 7.969 7.969 8.001 -0.032 RESID 15 (C): N 119.435 119.435 122.011 -2.576 RESID 15 (C): HA 4.937 4.937 4.546 0.391 RESID 15 (C): CA 53.093 53.093 58.891 -5.798 RESID 15 (C): CB 38.004 38.004 26.069 11.935 RESID 15 (C): H 9.162 9.162 8.522 0.640 RESID 16 (C): N 120.864 120.864 124.389 -3.525 RESID 16 (C): HA 4.555 4.555 4.169 0.386 RESID 16 (C): CA 51.362 51.362 60.591 -9.229 RESID 16 (C): CB 37.233 37.233 26.690 10.543 RESID 16 (C): H 9.123 9.123 8.511 0.612 RESID 17 (E): N 118.077 118.077 120.176 -2.099 RESID 17 (E): HA 4.083 4.083 3.938 0.145 RESID 17 (E): CA 54.840 54.840 56.642 -1.802 RESID 17 (E): CB 25.898 25.898 28.789 -2.891 RESID 17 (E): H 8.305 8.305 8.966 -0.661 RESID 18 (G): N 111.182 111.182 106.310 4.872 RESID 18 (G): CA 42.012 42.012 45.785 -3.773 RESID 18 (G): H 8.861 8.861 7.952 0.909 RESID 19 (M): N 117.827 117.827 117.034 0.793 RESID 19 (M): HA 5.097 5.097 4.628 0.469 RESID 19 (M): CA 51.128 51.128 53.367 -2.239 RESID 19 (M): CB 34.904 34.904 33.438 1.466 RESID 19 (M): H 7.528 7.528 7.383 0.145 RESID 20 (V): N 116.719 116.719 121.128 -4.409 RESID 20 (V): HA 4.473 4.473 4.145 0.328 RESID 20 (V): CA 56.451 56.451 61.750 -5.299 RESID 20 (V): CB 32.117 32.117 34.273 -2.156 RESID 20 (V): H 9.110 9.110 8.527 0.583 RESID 21 (C): N 122.699 122.699 128.326 -5.627 RESID 21 (C): HA 4.808 4.808 4.773 0.035 RESID 21 (C): CA 52.509 52.509 58.970 -6.461 RESID 21 (C): CB 37.078 37.078 26.484 10.594 RESID 21 (C): H 8.943 8.943 8.657 0.286 RESID 22 (R): N 134.904 134.904 125.929 8.975 RESID 22 (R): HA 4.522 4.522 4.549 -0.027 RESID 22 (R): CA 52.576 52.576 55.251 -2.675 RESID 22 (R): CB 33.792 33.792 31.599 2.193 RESID 22 (R): H 8.248 8.248 8.187 0.061 RESID 23 (L): N 123.936 123.936 120.804 3.132 RESID 23 (L): HA 3.723 3.723 4.069 -0.346 RESID 23 (L): CA 58.762 58.762 56.553 2.208 RESID 23 (L): CB 37.343 37.343 41.669 -4.326 RESID 23 (L): H 8.108 8.108 8.322 -0.214 RESID 24 (W): N 123.699 123.699 117.970 5.729 RESID 24 (W): HA 5.319 5.319 5.395 -0.076 RESID 24 (W): CA 53.633 53.633 55.085 -1.452 RESID 24 (W): CB 29.503 29.503 31.686 -2.183 RESID 24 (W): H 8.115 8.115 7.848 0.267 RESID 25 (C): N 118.684 118.684 125.907 -7.223 RESID 25 (C): HA 4.915 4.915 5.056 -0.141 RESID 25 (C): CA 53.656 53.656 59.197 -5.542 RESID 25 (C): CB 37.264 37.264 26.367 10.896 RESID 25 (C): H 8.671 8.671 9.263 -0.592 RESID 26 (K): N 124.865 124.865 125.165 -0.300 RESID 26 (K): HA 4.973 4.973 4.670 0.303 RESID 26 (K): CA 52.104 52.104 54.425 -2.321 RESID 26 (K): CB 32.887 32.887 36.016 -3.129 RESID 26 (K): H 9.316 9.316 8.379 0.937 RESID 27 (K): N 119.792 119.792 121.251 -1.459 RESID 27 (K): HA 4.303 4.303 3.991 0.312 RESID 27 (K): C 54.469 54.469 176.925 -122.456 RESID 27 (K): CB 30.360 30.360 32.496 -2.136 RESID 27 (K): H 8.461 8.461 8.102 0.359 RESID 28 (K): N 122.343 122.343 124.982 -2.639 RESID 28 (K): HA 4.106 4.106 4.231 -0.125 RESID 28 (K): CA 53.883 53.883 57.172 -3.289 RESID 28 (K): CB 30.390 30.390 32.045 -1.655 RESID 28 (K): H 8.157 8.157 8.168 -0.011 RESID 29 (L): N 118.006 118.006 121.929 -3.923 RESID 29 (L): HA 4.320 4.320 5.004 -0.684 RESID 29 (L): CA 52.134 52.134 53.926 -1.792 RESID 29 (L): CB 26.262 26.262 43.544 -17.282 RESID 29 (L): H 8.290 8.290 8.499 -0.209 N HA C CA CB H RESID 3 (Q): -7.744 1.012 ----- -2.115 1.227 0.966 RESID 4 (K): ----- -0.488 ----- -3.403 -2.436 -1.255 RESID 5 (W): -4.921 0.037 ----- -3.046 -3.151 -0.478 RESID 6 (M): -0.532 -1.124 ----- -3.052 -4.138 0.419 RESID 7 (W): -3.798 -0.203 ----- -3.602 -6.830 0.264 RESID 8 (T): 0.563 -0.132 ----- -1.079 -3.424 0.111 RESID 9 (C): -2.310 0.449 ----- -6.401 14.991 -0.694 RESID 10 (D): -3.012 -0.594 ----- -2.202 -7.291 0.342 RESID 11 (S): -2.669 -0.145 ----- -1.645 -3.281 -0.040 RESID 12 (E): 4.644 0.064 ----- -2.489 -3.039 -0.093 RESID 13 (R): -5.208 0.223 ----- -3.774 -2.996 0.210 RESID 14 (K): -3.737 -0.322 ----- -1.367 -2.659 -0.032 RESID 15 (C): -2.576 0.391 ----- -5.798 11.935 0.640 RESID 16 (C): -3.525 0.386 ----- -9.229 10.543 0.612 RESID 17 (E): -2.099 0.145 ----- -1.802 -2.891 -0.661 RESID 18 (G): 4.872 ----- ----- -3.773 ----- 0.909 RESID 19 (M): 0.793 0.469 ----- -2.239 1.466 0.145 RESID 20 (V): -4.409 0.328 ----- -5.299 -2.156 0.583 RESID 21 (C): -5.627 0.035 ----- -6.461 10.594 0.286 RESID 22 (R): 8.975 -0.027 ----- -2.675 2.193 0.061 RESID 23 (L): 3.132 -0.346 ----- 2.208 -4.326 -0.214 RESID 24 (W): 5.729 -0.076 ----- -1.452 -2.183 0.267 RESID 25 (C): -7.223 -0.141 ----- -5.542 10.896 -0.592 RESID 26 (K): -0.300 0.303 ----- -2.321 -3.129 0.937 RESID 27 (K): -1.459 0.312 -122.456 ----- -2.136 0.359 RESID 28 (K): -2.639 -0.125 ----- -3.289 -1.655 -0.011 RESID 29 (L): -3.923 -0.684 ----- -1.792 -17.282 -0.209 DATA CS_STAT_INFO N RMS: 4.287 ppm Count: 27 Average Difference: 1.583 +/- 4.060 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 29 Average Difference: -0.041 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 122.456 ppm Count: 1 Average Difference: 122.456 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.968 ppm Count: 27 Average Difference: 3.301 +/- 2.244 ppm DATA CS_STAT_INFO CB RMS: 7.188 ppm Count: 27 Average Difference: -0.032 +/- 7.325 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 28 Average Difference: -0.111 +/- 0.523 ppm