For BMRB entry 18852: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.266 -0.027 RESID 2 (A): C 179.180 179.180 179.554 -0.374 RESID 2 (A): CA 54.532 54.532 54.075 0.457 RESID 2 (A): CB 18.397 18.397 19.342 -0.945 RESID 3 (M): N 117.814 117.814 117.647 0.167 RESID 3 (M): HA 4.354 4.354 4.239 0.115 RESID 3 (M): C 177.926 177.926 177.814 0.112 RESID 3 (M): CA 57.876 57.876 57.383 0.493 RESID 3 (M): CB 31.673 31.673 32.329 -0.656 RESID 3 (M): H 8.613 8.613 8.145 0.468 RESID 4 (A): N 122.603 122.603 121.188 1.415 RESID 4 (A): HA 4.228 4.228 4.080 0.148 RESID 4 (A): C 179.940 179.940 179.236 0.704 RESID 4 (A): CA 54.689 54.689 55.392 -0.702 RESID 4 (A): CB 18.025 18.025 17.997 0.028 RESID 4 (A): H 8.324 8.324 8.390 -0.066 RESID 5 (T): N 112.671 112.671 111.063 1.608 RESID 5 (T): HA 4.121 4.121 4.072 0.049 RESID 5 (T): C 176.085 176.085 176.497 -0.412 RESID 5 (T): CA 65.053 65.053 65.342 -0.289 RESID 5 (T): CB 68.989 68.989 68.631 0.358 RESID 5 (T): H 7.966 7.966 7.678 0.288 RESID 6 (R): N 122.300 122.300 121.898 0.402 RESID 6 (R): HA 4.057 4.057 4.059 -0.002 RESID 6 (R): C 178.983 178.983 178.582 0.401 RESID 6 (R): CA 59.963 59.963 59.099 0.864 RESID 6 (R): CB 29.853 29.853 29.767 0.086 RESID 6 (R): H 8.244 8.244 7.368 0.876 RESID 7 (Q): N 118.940 118.940 118.137 0.803 RESID 7 (Q): HA 4.058 4.058 4.128 -0.070 RESID 7 (Q): C 177.997 177.997 178.036 -0.039 RESID 7 (Q): CA 58.735 58.735 58.121 0.614 RESID 7 (Q): CB 28.188 28.188 28.362 -0.174 RESID 7 (Q): H 8.424 8.424 7.852 0.572 RESID 8 (A): N 122.920 122.920 122.942 -0.022 RESID 8 (A): HA 4.217 4.217 4.006 0.211 RESID 8 (A): C 180.837 180.837 179.531 1.306 RESID 8 (A): CA 55.319 55.319 54.858 0.461 RESID 8 (A): CB 17.695 17.695 18.235 -0.540 RESID 8 (A): H 8.306 8.306 7.666 0.640 RESID 9 (R): N 118.721 118.721 117.849 0.872 RESID 9 (R): HA 4.050 4.050 4.038 0.012 RESID 9 (R): C 178.843 178.843 178.874 -0.031 RESID 9 (R): CA 59.721 59.721 58.913 0.808 RESID 9 (R): CB 30.168 30.168 30.058 0.110 RESID 9 (R): H 8.263 8.263 7.974 0.289 RESID 10 (R): N 120.338 120.338 117.970 2.368 RESID 10 (R): HA 4.074 4.074 4.239 -0.165 RESID 10 (R): C 179.024 179.024 178.298 0.726 RESID 10 (R): CA 59.542 59.542 59.047 0.495 RESID 10 (R): CB 29.904 29.904 29.983 -0.079 RESID 10 (R): H 8.251 8.251 7.716 0.535 RESID 11 (N): N 118.863 118.863 119.281 -0.418 RESID 11 (N): HA 4.543 4.543 4.360 0.183 RESID 11 (N): C 177.279 177.279 177.023 0.256 RESID 11 (N): CA 55.979 55.979 56.879 -0.900 RESID 11 (N): CB 37.983 37.983 38.372 -0.389 RESID 11 (N): H 8.551 8.551 7.822 0.729 RESID 12 (R): N 120.917 120.917 119.131 1.786 RESID 12 (R): HA 4.079 4.079 3.998 0.081 RESID 12 (R): C 178.488 178.488 178.758 -0.270 RESID 12 (R): CA 59.787 59.787 58.837 0.950 RESID 12 (R): CB 29.937 29.937 29.769 0.168 RESID 12 (R): H 8.253 8.253 8.062 0.191 RESID 13 (R): N 119.263 119.263 119.121 0.142 RESID 13 (R): HA 4.189 4.189 4.288 -0.099 RESID 13 (R): C 178.479 178.479 178.887 -0.408 RESID 13 (R): CA 59.572 59.572 59.221 0.351 RESID 13 (R): CB 30.067 30.067 30.203 -0.136 RESID 13 (R): H 8.167 8.167 7.560 0.607 RESID 14 (R): N 119.756 119.756 120.345 -0.589 RESID 14 (R): HA 4.141 4.141 4.124 0.017 RESID 14 (R): C 178.817 178.817 178.102 0.715 RESID 14 (R): CA 59.695 59.695 59.119 0.576 RESID 14 (R): CB 29.812 29.812 30.174 -0.362 RESID 14 (R): H 8.285 8.285 8.215 0.070 RESID 15 (R): N 119.026 119.026 119.985 -0.959 RESID 15 (R): HA 4.158 4.158 4.089 0.069 RESID 15 (R): C 178.909 178.909 178.630 0.279 RESID 15 (R): CA 59.233 59.233 59.465 -0.231 RESID 15 (R): CB 29.772 29.772 29.798 -0.026 RESID 15 (R): H 8.278 8.278 8.223 0.055 RESID 16 (W): N 121.055 121.055 118.009 3.046 RESID 16 (W): HA 4.389 4.389 4.489 -0.100 RESID 16 (W): C 178.621 178.621 178.257 0.364 RESID 16 (W): CA 61.013 61.013 58.503 2.510 RESID 16 (W): CB 28.796 28.796 29.448 -0.652 RESID 16 (W): H 8.464 8.464 7.441 1.022 RESID 17 (R): N 119.474 119.474 120.349 -0.875 RESID 17 (R): HA 3.910 3.910 3.998 -0.088 RESID 17 (R): C 179.120 179.120 178.393 0.727 RESID 17 (R): CA 59.627 59.627 59.140 0.487 RESID 17 (R): CB 29.907 29.907 29.861 0.045 RESID 17 (R): H 8.537 8.537 7.650 0.887 RESID 18 (E): N 119.223 119.223 117.606 1.617 RESID 18 (E): HA 4.061 4.061 4.102 -0.041 RESID 18 (E): C 179.163 179.163 178.989 0.174 RESID 18 (E): CA 59.138 59.138 58.892 0.246 RESID 18 (E): CB 29.135 29.135 29.055 0.080 RESID 18 (E): H 8.346 8.346 8.129 0.217 RESID 19 (R): N 119.942 119.942 119.049 0.893 RESID 19 (R): HA 4.046 4.046 4.148 -0.102 RESID 19 (R): C 178.634 178.634 179.141 -0.507 RESID 19 (R): CA 59.016 59.016 58.234 0.782 RESID 19 (R): CB 29.371 29.371 29.850 -0.479 RESID 19 (R): H 8.104 8.104 7.560 0.544 RESID 20 (Q): N 118.373 118.373 119.122 -0.749 RESID 20 (Q): HA 3.892 3.892 4.175 -0.283 RESID 20 (Q): C 178.465 178.465 177.558 0.907 RESID 20 (Q): CA 58.170 58.170 58.635 -0.465 RESID 20 (Q): CB 28.113 28.113 28.548 -0.435 RESID 20 (Q): H 8.044 8.044 7.923 0.121 RESID 21 (R): N 119.374 119.374 119.690 -0.316 RESID 21 (R): HA 4.034 4.034 4.029 0.005 RESID 21 (R): C 178.423 178.423 178.297 0.126 RESID 21 (R): CA 58.765 58.765 59.082 -0.317 RESID 21 (R): CB 29.676 29.676 29.981 -0.305 RESID 21 (R): H 8.079 8.079 7.592 0.487 RESID 22 (A): N 121.393 121.393 120.446 0.947 RESID 22 (A): HA 4.146 4.146 4.144 0.002 RESID 22 (A): C 179.577 179.577 178.319 1.258 RESID 22 (A): CA 54.267 54.267 54.911 -0.644 RESID 22 (A): CB 17.831 17.831 18.485 -0.654 RESID 22 (A): H 8.026 8.026 7.604 0.422 RESID 23 (A): N 119.867 119.867 120.612 -0.745 RESID 23 (A): HA 4.158 4.158 4.254 -0.096 RESID 23 (A): C 178.616 178.616 179.527 -0.911 RESID 23 (A): CA 53.714 53.714 53.826 -0.112 RESID 23 (A): CB 18.045 18.045 18.818 -0.773 RESID 23 (A): H 7.938 7.938 7.628 0.310 RESID 24 (A): N 119.652 119.652 121.548 -1.896 RESID 24 (A): HA 4.291 4.291 4.125 0.166 RESID 24 (A): C 177.528 177.528 177.635 -0.107 RESID 24 (A): CA 52.706 52.706 53.611 -0.905 RESID 24 (A): CB 18.591 18.591 19.262 -0.671 RESID 24 (A): H 7.693 7.693 8.412 -0.719 RESID 25 (A): N 121.574 121.574 120.317 1.257 RESID 25 (A): HA 4.329 4.329 4.599 -0.270 RESID 25 (A): C 176.649 176.649 175.918 0.731 RESID 25 (A): CA 52.566 52.566 50.745 1.821 RESID 25 (A): CB 18.630 18.630 20.643 -2.013 RESID 25 (A): H 7.679 7.679 7.742 -0.062 N HA C CA CB H RESID 3 (M): 0.167 0.115 0.112 0.493 -0.656 0.468 RESID 4 (A): 1.415 0.148 0.704 -0.702 0.028 -0.066 RESID 5 (T): 1.608 0.049 -0.412 -0.289 0.358 0.288 RESID 6 (R): 0.402 -0.002 0.401 0.864 0.086 0.876 RESID 7 (Q): 0.803 -0.070 -0.039 0.614 -0.174 0.572 RESID 8 (A): -0.022 0.211 1.306 0.461 -0.540 0.640 RESID 9 (R): 0.872 0.012 -0.031 0.808 0.110 0.289 RESID 10 (R): 2.368 -0.165 0.726 0.495 -0.079 0.535 RESID 11 (N): -0.418 0.183 0.256 -0.900 -0.389 0.729 RESID 12 (R): 1.786 0.081 -0.270 0.950 0.168 0.191 RESID 13 (R): 0.142 -0.099 -0.408 0.351 -0.136 0.607 RESID 14 (R): -0.589 0.017 0.715 0.576 -0.362 0.070 RESID 15 (R): -0.959 0.069 0.279 -0.231 -0.026 0.055 RESID 16 (W): 3.046 -0.100 0.364 2.510 -0.652 1.022 RESID 17 (R): -0.875 -0.088 0.727 0.487 0.045 0.887 RESID 18 (E): 1.617 -0.041 0.174 0.246 0.080 0.217 RESID 19 (R): 0.893 -0.102 -0.507 0.782 -0.479 0.544 RESID 20 (Q): -0.749 -0.283 0.907 -0.465 -0.435 0.121 RESID 21 (R): -0.316 0.005 0.126 -0.317 -0.305 0.487 RESID 22 (A): 0.947 0.002 1.258 -0.644 -0.654 0.422 RESID 23 (A): -0.745 -0.096 -0.911 -0.112 -0.773 0.310 RESID 24 (A): -1.896 0.166 -0.107 -0.905 -0.671 -0.719 RESID 25 (A): 1.257 -0.270 0.731 1.821 -2.013 -0.062 DATA CS_STAT_INFO N RMS: 1.272 ppm Count: 23 Average Difference: -0.468 +/- 1.209 ppm DATA CS_STAT_INFO HA RMS: 0.127 ppm Count: 24 Average Difference: 0.012 +/- 0.130 ppm DATA CS_STAT_INFO C RMS: 0.607 ppm Count: 24 Average Difference: -0.239 +/- 0.571 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 24 Average Difference: -0.306 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 0.599 ppm Count: 24 Average Difference: 0.351 +/- 0.496 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 23 Average Difference: -0.369 +/- 0.382 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.164 0.075 RESID 2 (A): C 179.180 179.180 179.989 -0.809 RESID 2 (A): CA 54.532 54.532 54.320 0.212 RESID 2 (A): CB 18.397 18.397 19.009 -0.612 RESID 3 (M): N 117.814 117.814 114.728 3.086 RESID 3 (M): HA 4.354 4.354 4.282 0.072 RESID 3 (M): C 177.926 177.926 177.249 0.677 RESID 3 (M): CA 57.876 57.876 57.835 0.041 RESID 3 (M): CB 31.673 31.673 31.963 -0.290 RESID 3 (M): H 8.613 8.613 8.005 0.608 RESID 4 (A): N 122.603 122.603 122.788 -0.185 RESID 4 (A): HA 4.228 4.228 4.121 0.107 RESID 4 (A): C 179.940 179.940 179.465 0.475 RESID 4 (A): CA 54.689 54.689 54.609 0.080 RESID 4 (A): CB 18.025 18.025 18.630 -0.605 RESID 4 (A): H 8.324 8.324 7.448 0.876 RESID 5 (T): N 112.671 112.671 111.758 0.913 RESID 5 (T): HA 4.121 4.121 4.005 0.116 RESID 5 (T): C 176.085 176.085 176.431 -0.346 RESID 5 (T): CA 65.053 65.053 65.170 -0.117 RESID 5 (T): CB 68.989 68.989 68.525 0.464 RESID 5 (T): H 7.966 7.966 7.737 0.229 RESID 6 (R): N 122.300 122.300 122.202 0.098 RESID 6 (R): HA 4.057 4.057 3.899 0.158 RESID 6 (R): C 178.983 178.983 178.439 0.544 RESID 6 (R): CA 59.963 59.963 59.921 0.042 RESID 6 (R): CB 29.853 29.853 29.964 -0.111 RESID 6 (R): H 8.244 8.244 7.590 0.654 RESID 7 (Q): N 118.940 118.940 118.207 0.733 RESID 7 (Q): HA 4.058 4.058 4.143 -0.085 RESID 7 (Q): C 177.997 177.997 177.534 0.463 RESID 7 (Q): CA 58.735 58.735 58.317 0.418 RESID 7 (Q): CB 28.188 28.188 28.610 -0.422 RESID 7 (Q): H 8.424 8.424 7.835 0.589 RESID 8 (A): N 122.920 122.920 123.652 -0.732 RESID 8 (A): HA 4.217 4.217 3.967 0.250 RESID 8 (A): C 180.837 180.837 179.837 1.000 RESID 8 (A): CA 55.319 55.319 55.275 0.044 RESID 8 (A): CB 17.695 17.695 18.072 -0.377 RESID 8 (A): H 8.306 8.306 7.574 0.732 RESID 9 (R): N 118.721 118.721 117.546 1.175 RESID 9 (R): HA 4.050 4.050 4.094 -0.044 RESID 9 (R): C 178.843 178.843 178.789 0.054 RESID 9 (R): CA 59.721 59.721 58.403 1.318 RESID 9 (R): CB 30.168 30.168 29.858 0.310 RESID 9 (R): H 8.263 8.263 8.102 0.161 RESID 10 (R): N 120.338 120.338 119.530 0.808 RESID 10 (R): HA 4.074 4.074 4.151 -0.077 RESID 10 (R): C 179.024 179.024 178.397 0.627 RESID 10 (R): CA 59.542 59.542 59.107 0.435 RESID 10 (R): CB 29.904 29.904 30.027 -0.123 RESID 10 (R): H 8.251 8.251 7.544 0.707 RESID 11 (N): N 118.863 118.863 118.698 0.165 RESID 11 (N): HA 4.543 4.543 4.601 -0.058 RESID 11 (N): C 177.279 177.279 177.369 -0.090 RESID 11 (N): CA 55.979 55.979 55.701 0.278 RESID 11 (N): CB 37.983 37.983 37.896 0.087 RESID 11 (N): H 8.551 8.551 8.287 0.264 RESID 12 (R): N 120.917 120.917 120.817 0.100 RESID 12 (R): HA 4.079 4.079 4.012 0.067 RESID 12 (R): C 178.488 178.488 178.748 -0.260 RESID 12 (R): CA 59.787 59.787 59.554 0.233 RESID 12 (R): CB 29.937 29.937 30.006 -0.069 RESID 12 (R): H 8.253 8.253 8.096 0.157 RESID 13 (R): N 119.263 119.263 117.632 1.631 RESID 13 (R): HA 4.189 4.189 4.241 -0.052 RESID 13 (R): C 178.479 178.479 178.628 -0.149 RESID 13 (R): CA 59.572 59.572 58.593 0.979 RESID 13 (R): CB 30.067 30.067 29.748 0.319 RESID 13 (R): H 8.167 8.167 7.701 0.466 RESID 14 (R): N 119.756 119.756 121.060 -1.304 RESID 14 (R): HA 4.141 4.141 4.105 0.036 RESID 14 (R): C 178.817 178.817 178.567 0.250 RESID 14 (R): CA 59.695 59.695 59.259 0.436 RESID 14 (R): CB 29.812 29.812 30.139 -0.327 RESID 14 (R): H 8.285 8.285 7.729 0.556 RESID 15 (R): N 119.026 119.026 118.519 0.507 RESID 15 (R): HA 4.158 4.158 4.007 0.151 RESID 15 (R): C 178.909 178.909 178.993 -0.084 RESID 15 (R): CA 59.233 59.233 59.259 -0.026 RESID 15 (R): CB 29.772 29.772 29.846 -0.074 RESID 15 (R): H 8.278 8.278 8.464 -0.186 RESID 16 (W): N 121.055 121.055 119.976 1.079 RESID 16 (W): HA 4.389 4.389 4.472 -0.083 RESID 16 (W): C 178.621 178.621 177.635 0.986 RESID 16 (W): CA 61.013 61.013 59.892 1.121 RESID 16 (W): CB 28.796 28.796 29.373 -0.577 RESID 16 (W): H 8.464 8.464 7.671 0.793 RESID 17 (R): N 119.474 119.474 119.634 -0.160 RESID 17 (R): HA 3.910 3.910 3.825 0.085 RESID 17 (R): C 179.120 179.120 178.367 0.753 RESID 17 (R): CA 59.627 59.627 58.818 0.809 RESID 17 (R): CB 29.907 29.907 29.893 0.014 RESID 17 (R): H 8.537 8.537 7.868 0.669 RESID 18 (E): N 119.223 119.223 118.023 1.200 RESID 18 (E): HA 4.061 4.061 4.012 0.049 RESID 18 (E): C 179.163 179.163 178.757 0.406 RESID 18 (E): CA 59.138 59.138 58.981 0.157 RESID 18 (E): CB 29.135 29.135 29.449 -0.314 RESID 18 (E): H 8.346 8.346 7.870 0.476 RESID 19 (R): N 119.942 119.942 118.247 1.695 RESID 19 (R): HA 4.046 4.046 4.142 -0.096 RESID 19 (R): C 178.634 178.634 178.766 -0.132 RESID 19 (R): CA 59.016 59.016 58.507 0.509 RESID 19 (R): CB 29.371 29.371 30.367 -0.996 RESID 19 (R): H 8.104 8.104 7.766 0.338 RESID 20 (Q): N 118.373 118.373 119.799 -1.426 RESID 20 (Q): HA 3.892 3.892 4.024 -0.132 RESID 20 (Q): C 178.465 178.465 177.828 0.637 RESID 20 (Q): CA 58.170 58.170 58.638 -0.468 RESID 20 (Q): CB 28.113 28.113 28.236 -0.123 RESID 20 (Q): H 8.044 8.044 7.714 0.330 RESID 21 (R): N 119.374 119.374 120.094 -0.720 RESID 21 (R): HA 4.034 4.034 3.966 0.068 RESID 21 (R): C 178.423 178.423 178.278 0.145 RESID 21 (R): CA 58.765 58.765 58.642 0.123 RESID 21 (R): CB 29.676 29.676 29.544 0.132 RESID 21 (R): H 8.079 8.079 7.683 0.396 RESID 22 (A): N 121.393 121.393 120.208 1.185 RESID 22 (A): HA 4.146 4.146 4.190 -0.044 RESID 22 (A): C 179.577 179.577 178.363 1.214 RESID 22 (A): CA 54.267 54.267 54.877 -0.610 RESID 22 (A): CB 17.831 17.831 18.533 -0.702 RESID 22 (A): H 8.026 8.026 7.522 0.504 RESID 23 (A): N 119.867 119.867 120.755 -0.888 RESID 23 (A): HA 4.158 4.158 4.225 -0.067 RESID 23 (A): C 178.616 178.616 179.466 -0.850 RESID 23 (A): CA 53.714 53.714 53.877 -0.163 RESID 23 (A): CB 18.045 18.045 18.792 -0.747 RESID 23 (A): H 7.938 7.938 7.614 0.324 RESID 24 (A): N 119.652 119.652 121.372 -1.720 RESID 24 (A): HA 4.291 4.291 4.113 0.178 RESID 24 (A): C 177.528 177.528 177.657 -0.129 RESID 24 (A): CA 52.706 52.706 53.515 -0.809 RESID 24 (A): CB 18.591 18.591 19.249 -0.658 RESID 24 (A): H 7.693 7.693 8.386 -0.693 RESID 25 (A): N 121.574 121.574 120.792 0.782 RESID 25 (A): HA 4.329 4.329 4.539 -0.210 RESID 25 (A): C 176.649 176.649 176.180 0.469 RESID 25 (A): CA 52.566 52.566 50.708 1.858 RESID 25 (A): CB 18.630 18.630 19.990 -1.360 RESID 25 (A): H 7.679 7.679 7.662 0.017 N HA C CA CB H RESID 3 (M): 3.086 0.072 0.677 0.041 -0.290 0.608 RESID 4 (A): -0.185 0.107 0.475 0.080 -0.605 0.876 RESID 5 (T): 0.913 0.116 -0.346 -0.117 0.464 0.229 RESID 6 (R): 0.098 0.158 0.544 0.042 -0.111 0.654 RESID 7 (Q): 0.733 -0.085 0.463 0.418 -0.422 0.589 RESID 8 (A): -0.732 0.250 1.000 0.044 -0.377 0.732 RESID 9 (R): 1.175 -0.044 0.054 1.318 0.310 0.161 RESID 10 (R): 0.808 -0.077 0.627 0.435 -0.123 0.707 RESID 11 (N): 0.165 -0.058 -0.090 0.278 0.087 0.264 RESID 12 (R): 0.100 0.067 -0.260 0.233 -0.069 0.157 RESID 13 (R): 1.631 -0.052 -0.149 0.979 0.319 0.466 RESID 14 (R): -1.304 0.036 0.250 0.436 -0.327 0.556 RESID 15 (R): 0.507 0.151 -0.084 -0.026 -0.074 -0.186 RESID 16 (W): 1.079 -0.083 0.986 1.121 -0.577 0.793 RESID 17 (R): -0.160 0.085 0.753 0.809 0.014 0.669 RESID 18 (E): 1.200 0.049 0.406 0.157 -0.314 0.476 RESID 19 (R): 1.695 -0.096 -0.132 0.509 -0.996 0.338 RESID 20 (Q): -1.426 -0.132 0.637 -0.468 -0.123 0.330 RESID 21 (R): -0.720 0.068 0.145 0.123 0.132 0.396 RESID 22 (A): 1.185 -0.044 1.214 -0.610 -0.702 0.504 RESID 23 (A): -0.888 -0.067 -0.850 -0.163 -0.747 0.324 RESID 24 (A): -1.720 0.178 -0.129 -0.809 -0.658 -0.693 RESID 25 (A): 0.782 -0.210 0.469 1.858 -1.360 0.017 DATA CS_STAT_INFO N RMS: 1.179 ppm Count: 23 Average Difference: -0.349 +/- 1.152 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 24 Average Difference: -0.019 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.581 ppm Count: 24 Average Difference: -0.244 +/- 0.539 ppm DATA CS_STAT_INFO CA RMS: 0.658 ppm Count: 24 Average Difference: -0.287 +/- 0.604 ppm DATA CS_STAT_INFO CB RMS: 0.520 ppm Count: 24 Average Difference: 0.298 +/- 0.436 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 23 Average Difference: -0.390 +/- 0.351 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.138 0.101 RESID 2 (A): C 179.180 179.180 179.723 -0.543 RESID 2 (A): CA 54.532 54.532 55.052 -0.520 RESID 2 (A): CB 18.397 18.397 19.168 -0.771 RESID 3 (M): N 117.814 117.814 118.227 -0.413 RESID 3 (M): HA 4.354 4.354 4.268 0.086 RESID 3 (M): C 177.926 177.926 177.519 0.407 RESID 3 (M): CA 57.876 57.876 56.681 1.195 RESID 3 (M): CB 31.673 31.673 32.088 -0.415 RESID 3 (M): H 8.613 8.613 8.207 0.406 RESID 4 (A): N 122.603 122.603 121.468 1.135 RESID 4 (A): HA 4.228 4.228 4.217 0.011 RESID 4 (A): C 179.940 179.940 179.553 0.387 RESID 4 (A): CA 54.689 54.689 55.295 -0.606 RESID 4 (A): CB 18.025 18.025 18.093 -0.068 RESID 4 (A): H 8.324 8.324 8.035 0.289 RESID 5 (T): N 112.671 112.671 113.492 -0.821 RESID 5 (T): HA 4.121 4.121 3.998 0.123 RESID 5 (T): C 176.085 176.085 176.475 -0.390 RESID 5 (T): CA 65.053 65.053 65.607 -0.554 RESID 5 (T): CB 68.989 68.989 68.970 0.019 RESID 5 (T): H 7.966 7.966 8.474 -0.508 RESID 6 (R): N 122.300 122.300 119.434 2.866 RESID 6 (R): HA 4.057 4.057 4.253 -0.196 RESID 6 (R): C 178.983 178.983 178.617 0.366 RESID 6 (R): CA 59.963 59.963 58.486 1.477 RESID 6 (R): CB 29.853 29.853 30.101 -0.248 RESID 6 (R): H 8.244 8.244 7.490 0.754 RESID 7 (Q): N 118.940 118.940 119.793 -0.853 RESID 7 (Q): HA 4.058 4.058 4.083 -0.025 RESID 7 (Q): C 177.997 177.997 177.943 0.054 RESID 7 (Q): CA 58.735 58.735 58.461 0.274 RESID 7 (Q): CB 28.188 28.188 28.289 -0.101 RESID 7 (Q): H 8.424 8.424 7.929 0.495 RESID 8 (A): N 122.920 122.920 122.216 0.704 RESID 8 (A): HA 4.217 4.217 3.994 0.223 RESID 8 (A): C 180.837 180.837 179.711 1.126 RESID 8 (A): CA 55.319 55.319 54.889 0.430 RESID 8 (A): CB 17.695 17.695 18.290 -0.595 RESID 8 (A): H 8.306 8.306 8.401 -0.095 RESID 9 (R): N 118.721 118.721 117.579 1.142 RESID 9 (R): HA 4.050 4.050 4.175 -0.125 RESID 9 (R): C 178.843 178.843 178.735 0.108 RESID 9 (R): CA 59.721 59.721 58.260 1.461 RESID 9 (R): CB 30.168 30.168 30.125 0.043 RESID 9 (R): H 8.263 8.263 8.045 0.218 RESID 10 (R): N 120.338 120.338 119.463 0.875 RESID 10 (R): HA 4.074 4.074 4.199 -0.125 RESID 10 (R): C 179.024 179.024 178.643 0.381 RESID 10 (R): CA 59.542 59.542 59.286 0.256 RESID 10 (R): CB 29.904 29.904 30.052 -0.148 RESID 10 (R): H 8.251 8.251 8.074 0.177 RESID 11 (N): N 118.863 118.863 118.181 0.682 RESID 11 (N): HA 4.543 4.543 4.626 -0.083 RESID 11 (N): C 177.279 177.279 177.152 0.127 RESID 11 (N): CA 55.979 55.979 55.385 0.595 RESID 11 (N): CB 37.983 37.983 38.273 -0.290 RESID 11 (N): H 8.551 8.551 8.297 0.254 RESID 12 (R): N 120.917 120.917 120.913 0.004 RESID 12 (R): HA 4.079 4.079 4.004 0.075 RESID 12 (R): C 178.488 178.488 177.876 0.612 RESID 12 (R): CA 59.787 59.787 58.925 0.862 RESID 12 (R): CB 29.937 29.937 30.439 -0.502 RESID 12 (R): H 8.253 8.253 8.139 0.115 RESID 13 (R): N 119.263 119.263 117.302 1.961 RESID 13 (R): HA 4.189 4.189 4.327 -0.138 RESID 13 (R): C 178.479 178.479 178.476 0.003 RESID 13 (R): CA 59.572 59.572 58.649 0.923 RESID 13 (R): CB 30.067 30.067 29.738 0.329 RESID 13 (R): H 8.167 8.167 7.561 0.606 RESID 14 (R): N 119.756 119.756 120.294 -0.538 RESID 14 (R): HA 4.141 4.141 4.029 0.112 RESID 14 (R): C 178.817 178.817 178.523 0.294 RESID 14 (R): CA 59.695 59.695 59.460 0.235 RESID 14 (R): CB 29.812 29.812 29.873 -0.061 RESID 14 (R): H 8.285 8.285 7.785 0.500 RESID 15 (R): N 119.026 119.026 119.022 0.004 RESID 15 (R): HA 4.158 4.158 3.941 0.217 RESID 15 (R): C 178.909 178.909 178.629 0.280 RESID 15 (R): CA 59.233 59.233 59.130 0.103 RESID 15 (R): CB 29.772 29.772 29.250 0.522 RESID 15 (R): H 8.278 8.278 7.537 0.741 RESID 16 (W): N 121.055 121.055 119.816 1.239 RESID 16 (W): HA 4.389 4.389 4.374 0.015 RESID 16 (W): C 178.621 178.621 178.807 -0.186 RESID 16 (W): CA 61.013 61.013 58.933 2.080 RESID 16 (W): CB 28.796 28.796 29.022 -0.226 RESID 16 (W): H 8.464 8.464 7.376 1.088 RESID 17 (R): N 119.474 119.474 118.985 0.489 RESID 17 (R): HA 3.910 3.910 4.024 -0.114 RESID 17 (R): C 179.120 179.120 178.784 0.336 RESID 17 (R): CA 59.627 59.627 58.915 0.712 RESID 17 (R): CB 29.907 29.907 29.729 0.178 RESID 17 (R): H 8.537 8.537 7.664 0.873 RESID 18 (E): N 119.223 119.223 118.457 0.766 RESID 18 (E): HA 4.061 4.061 4.088 -0.027 RESID 18 (E): C 179.163 179.163 179.002 0.161 RESID 18 (E): CA 59.138 59.138 58.955 0.183 RESID 18 (E): CB 29.135 29.135 29.536 -0.401 RESID 18 (E): H 8.346 8.346 8.434 -0.088 RESID 19 (R): N 119.942 119.942 119.088 0.854 RESID 19 (R): HA 4.046 4.046 4.105 -0.059 RESID 19 (R): C 178.634 178.634 179.147 -0.513 RESID 19 (R): CA 59.016 59.016 58.775 0.241 RESID 19 (R): CB 29.371 29.371 30.332 -0.961 RESID 19 (R): H 8.104 8.104 7.852 0.252 RESID 20 (Q): N 118.373 118.373 118.745 -0.372 RESID 20 (Q): HA 3.892 3.892 4.206 -0.314 RESID 20 (Q): C 178.465 178.465 177.378 1.087 RESID 20 (Q): CA 58.170 58.170 58.314 -0.144 RESID 20 (Q): CB 28.113 28.113 28.578 -0.465 RESID 20 (Q): H 8.044 8.044 7.786 0.258 RESID 21 (R): N 119.374 119.374 119.713 -0.339 RESID 21 (R): HA 4.034 4.034 4.041 -0.007 RESID 21 (R): C 178.423 178.423 178.178 0.245 RESID 21 (R): CA 58.765 58.765 59.129 -0.364 RESID 21 (R): CB 29.676 29.676 29.999 -0.323 RESID 21 (R): H 8.079 8.079 7.629 0.450 RESID 22 (A): N 121.393 121.393 120.256 1.137 RESID 22 (A): HA 4.146 4.146 4.157 -0.011 RESID 22 (A): C 179.577 179.577 178.281 1.296 RESID 22 (A): CA 54.267 54.267 54.790 -0.523 RESID 22 (A): CB 17.831 17.831 18.504 -0.673 RESID 22 (A): H 8.026 8.026 7.519 0.507 RESID 23 (A): N 119.867 119.867 120.743 -0.876 RESID 23 (A): HA 4.158 4.158 4.254 -0.096 RESID 23 (A): C 178.616 178.616 179.482 -0.866 RESID 23 (A): CA 53.714 53.714 53.868 -0.154 RESID 23 (A): CB 18.045 18.045 18.844 -0.799 RESID 23 (A): H 7.938 7.938 7.629 0.309 RESID 24 (A): N 119.652 119.652 121.320 -1.668 RESID 24 (A): HA 4.291 4.291 4.148 0.143 RESID 24 (A): C 177.528 177.528 177.628 -0.100 RESID 24 (A): CA 52.706 52.706 53.516 -0.810 RESID 24 (A): CB 18.591 18.591 19.291 -0.700 RESID 24 (A): H 7.693 7.693 8.444 -0.751 RESID 25 (A): N 121.574 121.574 120.762 0.812 RESID 25 (A): HA 4.329 4.329 4.563 -0.234 RESID 25 (A): C 176.649 176.649 175.877 0.772 RESID 25 (A): CA 52.566 52.566 50.895 1.671 RESID 25 (A): CB 18.630 18.630 20.258 -1.627 RESID 25 (A): H 7.679 7.679 7.719 -0.040 N HA C CA CB H RESID 3 (M): -0.413 0.086 0.407 1.195 -0.415 0.406 RESID 4 (A): 1.135 0.011 0.387 -0.606 -0.068 0.289 RESID 5 (T): -0.821 0.123 -0.390 -0.554 0.019 -0.508 RESID 6 (R): 2.866 -0.196 0.366 1.477 -0.248 0.754 RESID 7 (Q): -0.853 -0.025 0.054 0.274 -0.101 0.495 RESID 8 (A): 0.704 0.223 1.126 0.430 -0.595 -0.095 RESID 9 (R): 1.142 -0.125 0.108 1.461 0.043 0.218 RESID 10 (R): 0.875 -0.125 0.381 0.256 -0.148 0.177 RESID 11 (N): 0.682 -0.083 0.127 0.595 -0.290 0.254 RESID 12 (R): 0.004 0.075 0.612 0.862 -0.502 0.115 RESID 13 (R): 1.961 -0.138 0.003 0.923 0.329 0.606 RESID 14 (R): -0.538 0.112 0.294 0.235 -0.061 0.500 RESID 15 (R): 0.004 0.217 0.280 0.103 0.522 0.741 RESID 16 (W): 1.239 0.015 -0.186 2.080 -0.226 1.088 RESID 17 (R): 0.489 -0.114 0.336 0.712 0.178 0.873 RESID 18 (E): 0.766 -0.027 0.161 0.183 -0.401 -0.088 RESID 19 (R): 0.854 -0.059 -0.513 0.241 -0.961 0.252 RESID 20 (Q): -0.372 -0.314 1.087 -0.144 -0.465 0.258 RESID 21 (R): -0.339 -0.007 0.245 -0.364 -0.323 0.450 RESID 22 (A): 1.137 -0.011 1.296 -0.523 -0.673 0.507 RESID 23 (A): -0.876 -0.096 -0.866 -0.154 -0.799 0.309 RESID 24 (A): -1.668 0.143 -0.100 -0.810 -0.700 -0.751 RESID 25 (A): 0.812 -0.234 0.772 1.671 -1.627 -0.040 DATA CS_STAT_INFO N RMS: 1.085 ppm Count: 23 Average Difference: -0.382 +/- 1.038 ppm DATA CS_STAT_INFO HA RMS: 0.136 ppm Count: 24 Average Difference: 0.019 +/- 0.138 ppm DATA CS_STAT_INFO C RMS: 0.562 ppm Count: 24 Average Difference: -0.227 +/- 0.526 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 24 Average Difference: -0.376 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 0.565 ppm Count: 24 Average Difference: 0.345 +/- 0.457 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 23 Average Difference: -0.296 +/- 0.418 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.211 0.028 RESID 2 (A): C 179.180 179.180 179.366 -0.186 RESID 2 (A): CA 54.532 54.532 54.013 0.519 RESID 2 (A): CB 18.397 18.397 18.937 -0.540 RESID 3 (M): N 117.814 117.814 118.344 -0.530 RESID 3 (M): HA 4.354 4.354 4.229 0.125 RESID 3 (M): C 177.926 177.926 177.790 0.136 RESID 3 (M): CA 57.876 57.876 57.770 0.106 RESID 3 (M): CB 31.673 31.673 31.933 -0.260 RESID 3 (M): H 8.613 8.613 8.156 0.457 RESID 4 (A): N 122.603 122.603 120.092 2.511 RESID 4 (A): HA 4.228 4.228 4.002 0.226 RESID 4 (A): C 179.940 179.940 179.481 0.459 RESID 4 (A): CA 54.689 54.689 55.070 -0.381 RESID 4 (A): CB 18.025 18.025 18.223 -0.198 RESID 4 (A): H 8.324 8.324 7.761 0.563 RESID 5 (T): N 112.671 112.671 113.840 -1.169 RESID 5 (T): HA 4.121 4.121 3.904 0.217 RESID 5 (T): C 176.085 176.085 176.381 -0.296 RESID 5 (T): CA 65.053 65.053 66.204 -1.151 RESID 5 (T): CB 68.989 68.989 68.501 0.488 RESID 5 (T): H 7.966 7.966 7.749 0.217 RESID 6 (R): N 122.300 122.300 120.908 1.392 RESID 6 (R): HA 4.057 4.057 3.996 0.061 RESID 6 (R): C 178.983 178.983 178.997 -0.014 RESID 6 (R): CA 59.963 59.963 59.221 0.742 RESID 6 (R): CB 29.853 29.853 29.810 0.043 RESID 6 (R): H 8.244 8.244 7.603 0.641 RESID 7 (Q): N 118.940 118.940 118.664 0.276 RESID 7 (Q): HA 4.058 4.058 4.167 -0.109 RESID 7 (Q): C 177.997 177.997 177.956 0.041 RESID 7 (Q): CA 58.735 58.735 58.235 0.500 RESID 7 (Q): CB 28.188 28.188 27.855 0.334 RESID 7 (Q): H 8.424 8.424 8.232 0.192 RESID 8 (A): N 122.920 122.920 122.854 0.066 RESID 8 (A): HA 4.217 4.217 4.003 0.214 RESID 8 (A): C 180.837 180.837 179.197 1.640 RESID 8 (A): CA 55.319 55.319 54.762 0.557 RESID 8 (A): CB 17.695 17.695 18.255 -0.560 RESID 8 (A): H 8.306 8.306 7.837 0.469 RESID 9 (R): N 118.721 118.721 118.229 0.492 RESID 9 (R): HA 4.050 4.050 4.037 0.013 RESID 9 (R): C 178.843 178.843 178.601 0.242 RESID 9 (R): CA 59.721 59.721 58.587 1.134 RESID 9 (R): CB 30.168 30.168 30.104 0.064 RESID 9 (R): H 8.263 8.263 7.631 0.632 RESID 10 (R): N 120.338 120.338 118.928 1.410 RESID 10 (R): HA 4.074 4.074 4.213 -0.139 RESID 10 (R): C 179.024 179.024 178.583 0.441 RESID 10 (R): CA 59.542 59.542 58.474 1.068 RESID 10 (R): CB 29.904 29.904 29.866 0.038 RESID 10 (R): H 8.251 8.251 8.075 0.176 RESID 11 (N): N 118.863 118.863 118.958 -0.095 RESID 11 (N): HA 4.543 4.543 4.378 0.165 RESID 11 (N): C 177.279 177.279 177.528 -0.249 RESID 11 (N): CA 55.979 55.979 56.548 -0.569 RESID 11 (N): CB 37.983 37.983 38.419 -0.436 RESID 11 (N): H 8.551 8.551 7.722 0.829 RESID 12 (R): N 120.917 120.917 120.198 0.719 RESID 12 (R): HA 4.079 4.079 4.054 0.025 RESID 12 (R): C 178.488 178.488 178.642 -0.154 RESID 12 (R): CA 59.787 59.787 58.834 0.953 RESID 12 (R): CB 29.937 29.937 29.939 -0.002 RESID 12 (R): H 8.253 8.253 7.950 0.303 RESID 13 (R): N 119.263 119.263 119.086 0.177 RESID 13 (R): HA 4.189 4.189 4.303 -0.114 RESID 13 (R): C 178.479 178.479 179.078 -0.599 RESID 13 (R): CA 59.572 59.572 59.376 0.196 RESID 13 (R): CB 30.067 30.067 29.973 0.094 RESID 13 (R): H 8.167 8.167 7.764 0.403 RESID 14 (R): N 119.756 119.756 119.712 0.044 RESID 14 (R): HA 4.141 4.141 3.996 0.145 RESID 14 (R): C 178.817 178.817 178.737 0.080 RESID 14 (R): CA 59.695 59.695 59.770 -0.075 RESID 14 (R): CB 29.812 29.812 30.053 -0.241 RESID 14 (R): H 8.285 8.285 7.919 0.366 RESID 15 (R): N 119.026 119.026 118.641 0.385 RESID 15 (R): HA 4.158 4.158 4.132 0.026 RESID 15 (R): C 178.909 178.909 178.782 0.127 RESID 15 (R): CA 59.233 59.233 58.821 0.413 RESID 15 (R): CB 29.772 29.772 29.541 0.231 RESID 15 (R): H 8.278 8.278 7.958 0.320 RESID 16 (W): N 121.055 121.055 122.379 -1.324 RESID 16 (W): HA 4.389 4.389 4.507 -0.118 RESID 16 (W): C 178.621 178.621 178.094 0.527 RESID 16 (W): CA 61.013 61.013 59.748 1.265 RESID 16 (W): CB 28.796 28.796 29.318 -0.522 RESID 16 (W): H 8.464 8.464 8.043 0.421 RESID 17 (R): N 119.474 119.474 119.683 -0.209 RESID 17 (R): HA 3.910 3.910 4.009 -0.099 RESID 17 (R): C 179.120 179.120 178.499 0.621 RESID 17 (R): CA 59.627 59.627 58.652 0.975 RESID 17 (R): CB 29.907 29.907 29.753 0.154 RESID 17 (R): H 8.537 8.537 7.760 0.777 RESID 18 (E): N 119.223 119.223 118.293 0.930 RESID 18 (E): HA 4.061 4.061 4.050 0.011 RESID 18 (E): C 179.163 179.163 178.998 0.165 RESID 18 (E): CA 59.138 59.138 58.832 0.306 RESID 18 (E): CB 29.135 29.135 29.278 -0.143 RESID 18 (E): H 8.346 8.346 7.747 0.599 RESID 19 (R): N 119.942 119.942 119.134 0.808 RESID 19 (R): HA 4.046 4.046 4.233 -0.187 RESID 19 (R): C 178.634 178.634 178.883 -0.249 RESID 19 (R): CA 59.016 59.016 58.217 0.799 RESID 19 (R): CB 29.371 29.371 30.354 -0.983 RESID 19 (R): H 8.104 8.104 7.813 0.291 RESID 20 (Q): N 118.373 118.373 120.050 -1.677 RESID 20 (Q): HA 3.892 3.892 4.001 -0.109 RESID 20 (Q): C 178.465 178.465 177.930 0.535 RESID 20 (Q): CA 58.170 58.170 58.526 -0.356 RESID 20 (Q): CB 28.113 28.113 28.338 -0.225 RESID 20 (Q): H 8.044 8.044 7.729 0.315 RESID 21 (R): N 119.374 119.374 119.490 -0.116 RESID 21 (R): HA 4.034 4.034 3.984 0.050 RESID 21 (R): C 178.423 178.423 178.295 0.128 RESID 21 (R): CA 58.765 58.765 58.899 -0.134 RESID 21 (R): CB 29.676 29.676 29.916 -0.240 RESID 21 (R): H 8.079 8.079 8.317 -0.238 RESID 22 (A): N 121.393 121.393 120.359 1.034 RESID 22 (A): HA 4.146 4.146 4.077 0.069 RESID 22 (A): C 179.577 179.577 178.387 1.190 RESID 22 (A): CA 54.267 54.267 54.968 -0.701 RESID 22 (A): CB 17.831 17.831 18.435 -0.604 RESID 22 (A): H 8.026 8.026 7.499 0.527 RESID 23 (A): N 119.867 119.867 120.456 -0.589 RESID 23 (A): HA 4.158 4.158 4.235 -0.077 RESID 23 (A): C 178.616 178.616 179.507 -0.891 RESID 23 (A): CA 53.714 53.714 53.745 -0.031 RESID 23 (A): CB 18.045 18.045 18.790 -0.745 RESID 23 (A): H 7.938 7.938 7.556 0.382 RESID 24 (A): N 119.652 119.652 121.168 -1.516 RESID 24 (A): HA 4.291 4.291 3.982 0.309 RESID 24 (A): C 177.528 177.528 177.242 0.286 RESID 24 (A): CA 52.706 52.706 53.819 -1.113 RESID 24 (A): CB 18.591 18.591 19.170 -0.579 RESID 24 (A): H 7.693 7.693 8.313 -0.620 RESID 25 (A): N 121.574 121.574 120.325 1.249 RESID 25 (A): HA 4.329 4.329 4.554 -0.225 RESID 25 (A): C 176.649 176.649 175.796 0.853 RESID 25 (A): CA 52.566 52.566 50.892 1.674 RESID 25 (A): CB 18.630 18.630 20.573 -1.942 RESID 25 (A): H 7.679 7.679 7.679 0.000 N HA C CA CB H RESID 3 (M): -0.530 0.125 0.136 0.106 -0.260 0.457 RESID 4 (A): 2.511 0.226 0.459 -0.381 -0.198 0.563 RESID 5 (T): -1.169 0.217 -0.296 -1.151 0.488 0.217 RESID 6 (R): 1.392 0.061 -0.014 0.742 0.043 0.641 RESID 7 (Q): 0.276 -0.109 0.041 0.500 0.334 0.192 RESID 8 (A): 0.066 0.214 1.640 0.557 -0.560 0.469 RESID 9 (R): 0.492 0.013 0.242 1.134 0.064 0.632 RESID 10 (R): 1.410 -0.139 0.441 1.068 0.038 0.176 RESID 11 (N): -0.095 0.165 -0.249 -0.569 -0.436 0.829 RESID 12 (R): 0.719 0.025 -0.154 0.953 -0.002 0.303 RESID 13 (R): 0.177 -0.114 -0.599 0.196 0.094 0.403 RESID 14 (R): 0.044 0.145 0.080 -0.075 -0.241 0.366 RESID 15 (R): 0.385 0.026 0.127 0.413 0.231 0.320 RESID 16 (W): -1.324 -0.118 0.527 1.265 -0.522 0.421 RESID 17 (R): -0.209 -0.099 0.621 0.975 0.154 0.777 RESID 18 (E): 0.930 0.011 0.165 0.306 -0.143 0.599 RESID 19 (R): 0.808 -0.187 -0.249 0.799 -0.983 0.291 RESID 20 (Q): -1.677 -0.109 0.535 -0.356 -0.225 0.315 RESID 21 (R): -0.116 0.050 0.128 -0.134 -0.240 -0.238 RESID 22 (A): 1.034 0.069 1.190 -0.701 -0.604 0.527 RESID 23 (A): -0.589 -0.077 -0.891 -0.031 -0.745 0.382 RESID 24 (A): -1.516 0.309 0.286 -1.113 -0.579 -0.620 RESID 25 (A): 1.249 -0.225 0.853 1.674 -1.942 0.000 DATA CS_STAT_INFO N RMS: 1.028 ppm Count: 23 Average Difference: -0.186 +/- 1.034 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 24 Average Difference: -0.021 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.571 ppm Count: 24 Average Difference: -0.201 +/- 0.546 ppm DATA CS_STAT_INFO CA RMS: 0.783 ppm Count: 24 Average Difference: -0.279 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 0.570 ppm Count: 24 Average Difference: 0.282 +/- 0.506 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 23 Average Difference: -0.349 +/- 0.319 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.126 0.113 RESID 2 (A): C 179.180 179.180 179.653 -0.473 RESID 2 (A): CA 54.532 54.532 54.281 0.252 RESID 2 (A): CB 18.397 18.397 19.474 -1.077 RESID 3 (M): N 117.814 117.814 118.741 -0.927 RESID 3 (M): HA 4.354 4.354 4.162 0.192 RESID 3 (M): C 177.926 177.926 177.599 0.327 RESID 3 (M): CA 57.876 57.876 58.273 -0.397 RESID 3 (M): CB 31.673 31.673 32.349 -0.676 RESID 3 (M): H 8.613 8.613 8.264 0.349 RESID 4 (A): N 122.603 122.603 119.114 3.489 RESID 4 (A): HA 4.228 4.228 4.142 0.086 RESID 4 (A): C 179.940 179.940 179.410 0.530 RESID 4 (A): CA 54.689 54.689 55.031 -0.342 RESID 4 (A): CB 18.025 18.025 18.056 -0.031 RESID 4 (A): H 8.324 8.324 8.344 -0.020 RESID 5 (T): N 112.671 112.671 115.519 -2.848 RESID 5 (T): HA 4.121 4.121 3.926 0.195 RESID 5 (T): C 176.085 176.085 176.579 -0.494 RESID 5 (T): CA 65.053 65.053 67.111 -2.058 RESID 5 (T): CB 68.989 68.989 68.550 0.439 RESID 5 (T): H 7.966 7.966 7.653 0.313 RESID 6 (R): N 122.300 122.300 121.365 0.935 RESID 6 (R): HA 4.057 4.057 4.014 0.043 RESID 6 (R): C 178.983 178.983 178.780 0.203 RESID 6 (R): CA 59.963 59.963 59.184 0.779 RESID 6 (R): CB 29.853 29.853 30.240 -0.387 RESID 6 (R): H 8.244 8.244 7.611 0.633 RESID 7 (Q): N 118.940 118.940 118.856 0.084 RESID 7 (Q): HA 4.058 4.058 4.102 -0.044 RESID 7 (Q): C 177.997 177.997 178.400 -0.403 RESID 7 (Q): CA 58.735 58.735 58.102 0.633 RESID 7 (Q): CB 28.188 28.188 28.152 0.036 RESID 7 (Q): H 8.424 8.424 7.707 0.717 RESID 8 (A): N 122.920 122.920 123.476 -0.556 RESID 8 (A): HA 4.217 4.217 3.988 0.229 RESID 8 (A): C 180.837 180.837 179.292 1.545 RESID 8 (A): CA 55.319 55.319 55.171 0.148 RESID 8 (A): CB 17.695 17.695 18.121 -0.426 RESID 8 (A): H 8.306 8.306 8.250 0.056 RESID 9 (R): N 118.721 118.721 117.068 1.653 RESID 9 (R): HA 4.050 4.050 4.038 0.012 RESID 9 (R): C 178.843 178.843 178.966 -0.123 RESID 9 (R): CA 59.721 59.721 58.480 1.242 RESID 9 (R): CB 30.168 30.168 29.827 0.341 RESID 9 (R): H 8.263 8.263 7.757 0.506 RESID 10 (R): N 120.338 120.338 118.446 1.892 RESID 10 (R): HA 4.074 4.074 4.279 -0.205 RESID 10 (R): C 179.024 179.024 178.193 0.831 RESID 10 (R): CA 59.542 59.542 58.195 1.347 RESID 10 (R): CB 29.904 29.904 30.196 -0.292 RESID 10 (R): H 8.251 8.251 8.097 0.154 RESID 11 (N): N 118.863 118.863 119.296 -0.433 RESID 11 (N): HA 4.543 4.543 4.508 0.035 RESID 11 (N): C 177.279 177.279 177.416 -0.137 RESID 11 (N): CA 55.979 55.979 56.352 -0.373 RESID 11 (N): CB 37.983 37.983 38.382 -0.399 RESID 11 (N): H 8.551 8.551 7.969 0.582 RESID 12 (R): N 120.917 120.917 119.464 1.453 RESID 12 (R): HA 4.079 4.079 4.021 0.058 RESID 12 (R): C 178.488 178.488 178.490 -0.002 RESID 12 (R): CA 59.787 59.787 59.100 0.687 RESID 12 (R): CB 29.937 29.937 29.443 0.494 RESID 12 (R): H 8.253 8.253 8.113 0.140 RESID 13 (R): N 119.263 119.263 118.023 1.240 RESID 13 (R): HA 4.189 4.189 4.278 -0.089 RESID 13 (R): C 178.479 178.479 178.673 -0.194 RESID 13 (R): CA 59.572 59.572 58.536 1.036 RESID 13 (R): CB 30.067 30.067 29.728 0.339 RESID 13 (R): H 8.167 8.167 7.858 0.309 RESID 14 (R): N 119.756 119.756 120.929 -1.173 RESID 14 (R): HA 4.141 4.141 4.017 0.124 RESID 14 (R): C 178.817 178.817 178.594 0.223 RESID 14 (R): CA 59.695 59.695 59.643 0.052 RESID 14 (R): CB 29.812 29.812 29.920 -0.108 RESID 14 (R): H 8.285 8.285 7.950 0.335 RESID 15 (R): N 119.026 119.026 119.229 -0.203 RESID 15 (R): HA 4.158 4.158 4.034 0.124 RESID 15 (R): C 178.909 178.909 178.625 0.284 RESID 15 (R): CA 59.233 59.233 59.236 -0.003 RESID 15 (R): CB 29.772 29.772 29.730 0.042 RESID 15 (R): H 8.278 8.278 7.984 0.294 RESID 16 (W): N 121.055 121.055 120.520 0.535 RESID 16 (W): HA 4.389 4.389 4.334 0.055 RESID 16 (W): C 178.621 178.621 178.360 0.261 RESID 16 (W): CA 61.013 61.013 61.082 -0.069 RESID 16 (W): CB 28.796 28.796 29.243 -0.447 RESID 16 (W): H 8.464 8.464 7.697 0.767 RESID 17 (R): N 119.474 119.474 119.233 0.241 RESID 17 (R): HA 3.910 3.910 3.650 0.260 RESID 17 (R): C 179.120 179.120 178.396 0.724 RESID 17 (R): CA 59.627 59.627 58.948 0.679 RESID 17 (R): CB 29.907 29.907 29.721 0.186 RESID 17 (R): H 8.537 8.537 7.891 0.646 RESID 18 (E): N 119.223 119.223 118.093 1.130 RESID 18 (E): HA 4.061 4.061 3.990 0.071 RESID 18 (E): C 179.163 179.163 178.930 0.233 RESID 18 (E): CA 59.138 59.138 58.776 0.361 RESID 18 (E): CB 29.135 29.135 29.159 -0.024 RESID 18 (E): H 8.346 8.346 7.859 0.487 RESID 19 (R): N 119.942 119.942 118.982 0.960 RESID 19 (R): HA 4.046 4.046 4.191 -0.145 RESID 19 (R): C 178.634 178.634 178.771 -0.137 RESID 19 (R): CA 59.016 59.016 57.730 1.286 RESID 19 (R): CB 29.371 29.371 30.139 -0.768 RESID 19 (R): H 8.104 8.104 8.078 0.026 RESID 20 (Q): N 118.373 118.373 119.944 -1.571 RESID 20 (Q): HA 3.892 3.892 3.926 -0.034 RESID 20 (Q): C 178.465 178.465 177.775 0.690 RESID 20 (Q): CA 58.170 58.170 58.500 -0.330 RESID 20 (Q): CB 28.113 28.113 28.127 -0.014 RESID 20 (Q): H 8.044 8.044 7.705 0.339 RESID 21 (R): N 119.374 119.374 119.558 -0.184 RESID 21 (R): HA 4.034 4.034 3.936 0.098 RESID 21 (R): C 178.423 178.423 178.367 0.056 RESID 21 (R): CA 58.765 58.765 59.122 -0.357 RESID 21 (R): CB 29.676 29.676 30.057 -0.381 RESID 21 (R): H 8.079 8.079 7.701 0.378 RESID 22 (A): N 121.393 121.393 120.464 0.929 RESID 22 (A): HA 4.146 4.146 4.107 0.039 RESID 22 (A): C 179.577 179.577 178.440 1.137 RESID 22 (A): CA 54.267 54.267 54.886 -0.619 RESID 22 (A): CB 17.831 17.831 18.415 -0.584 RESID 22 (A): H 8.026 8.026 7.497 0.529 RESID 23 (A): N 119.867 119.867 120.894 -1.027 RESID 23 (A): HA 4.158 4.158 4.331 -0.173 RESID 23 (A): C 178.616 178.616 179.223 -0.607 RESID 23 (A): CA 53.714 53.714 53.591 0.123 RESID 23 (A): CB 18.045 18.045 18.510 -0.465 RESID 23 (A): H 7.938 7.938 7.491 0.447 RESID 24 (A): N 119.652 119.652 121.632 -1.980 RESID 24 (A): HA 4.291 4.291 4.061 0.230 RESID 24 (A): C 177.528 177.528 177.443 0.085 RESID 24 (A): CA 52.706 52.706 53.997 -1.291 RESID 24 (A): CB 18.591 18.591 19.287 -0.696 RESID 24 (A): H 7.693 7.693 8.138 -0.445 RESID 25 (A): N 121.574 121.574 120.975 0.599 RESID 25 (A): HA 4.329 4.329 4.569 -0.240 RESID 25 (A): C 176.649 176.649 175.838 0.811 RESID 25 (A): CA 52.566 52.566 50.816 1.750 RESID 25 (A): CB 18.630 18.630 20.224 -1.594 RESID 25 (A): H 7.679 7.679 7.649 0.030 N HA C CA CB H RESID 3 (M): -0.927 0.192 0.327 -0.397 -0.676 0.349 RESID 4 (A): 3.489 0.086 0.530 -0.342 -0.031 -0.020 RESID 5 (T): -2.848 0.195 -0.494 -2.058 0.439 0.313 RESID 6 (R): 0.935 0.043 0.203 0.779 -0.387 0.633 RESID 7 (Q): 0.084 -0.044 -0.403 0.633 0.036 0.717 RESID 8 (A): -0.556 0.229 1.545 0.148 -0.426 0.056 RESID 9 (R): 1.653 0.012 -0.123 1.242 0.341 0.506 RESID 10 (R): 1.892 -0.205 0.831 1.347 -0.292 0.154 RESID 11 (N): -0.433 0.035 -0.137 -0.373 -0.399 0.582 RESID 12 (R): 1.453 0.058 -0.002 0.687 0.494 0.140 RESID 13 (R): 1.240 -0.089 -0.194 1.036 0.339 0.309 RESID 14 (R): -1.173 0.124 0.223 0.052 -0.108 0.335 RESID 15 (R): -0.203 0.124 0.284 -0.003 0.042 0.294 RESID 16 (W): 0.535 0.055 0.261 -0.069 -0.447 0.767 RESID 17 (R): 0.241 0.260 0.724 0.679 0.186 0.646 RESID 18 (E): 1.130 0.071 0.233 0.361 -0.024 0.487 RESID 19 (R): 0.960 -0.145 -0.137 1.286 -0.768 0.026 RESID 20 (Q): -1.571 -0.034 0.690 -0.330 -0.014 0.339 RESID 21 (R): -0.184 0.098 0.056 -0.357 -0.381 0.378 RESID 22 (A): 0.929 0.039 1.137 -0.619 -0.584 0.529 RESID 23 (A): -1.027 -0.173 -0.607 0.123 -0.465 0.447 RESID 24 (A): -1.980 0.230 0.085 -1.291 -0.696 -0.445 RESID 25 (A): 0.599 -0.240 0.811 1.750 -1.594 0.030 DATA CS_STAT_INFO N RMS: 1.401 ppm Count: 23 Average Difference: -0.184 +/- 1.420 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 24 Average Difference: -0.043 +/- 0.139 ppm DATA CS_STAT_INFO C RMS: 0.570 ppm Count: 24 Average Difference: -0.224 +/- 0.536 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 24 Average Difference: -0.189 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 0.556 ppm Count: 24 Average Difference: 0.271 +/- 0.497 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 23 Average Difference: -0.329 +/- 0.283 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.050 0.189 RESID 2 (A): C 179.180 179.180 179.199 -0.019 RESID 2 (A): CA 54.532 54.532 54.478 0.054 RESID 2 (A): CB 18.397 18.397 19.124 -0.727 RESID 3 (M): N 117.814 117.814 116.647 1.167 RESID 3 (M): HA 4.354 4.354 4.027 0.327 RESID 3 (M): C 177.926 177.926 177.800 0.126 RESID 3 (M): CA 57.876 57.876 58.002 -0.126 RESID 3 (M): CB 31.673 31.673 31.705 -0.032 RESID 3 (M): H 8.613 8.613 8.098 0.515 RESID 4 (A): N 122.603 122.603 122.234 0.369 RESID 4 (A): HA 4.228 4.228 3.949 0.279 RESID 4 (A): C 179.940 179.940 179.399 0.541 RESID 4 (A): CA 54.689 54.689 55.370 -0.680 RESID 4 (A): CB 18.025 18.025 17.977 0.048 RESID 4 (A): H 8.324 8.324 8.382 -0.058 RESID 5 (T): N 112.671 112.671 112.204 0.467 RESID 5 (T): HA 4.121 4.121 3.965 0.156 RESID 5 (T): C 176.085 176.085 176.663 -0.578 RESID 5 (T): CA 65.053 65.053 65.359 -0.306 RESID 5 (T): CB 68.989 68.989 68.362 0.627 RESID 5 (T): H 7.966 7.966 7.731 0.235 RESID 6 (R): N 122.300 122.300 122.031 0.269 RESID 6 (R): HA 4.057 4.057 3.866 0.191 RESID 6 (R): C 178.983 178.983 178.629 0.354 RESID 6 (R): CA 59.963 59.963 59.615 0.347 RESID 6 (R): CB 29.853 29.853 30.149 -0.296 RESID 6 (R): H 8.244 8.244 7.403 0.841 RESID 7 (Q): N 118.940 118.940 117.934 1.006 RESID 7 (Q): HA 4.058 4.058 4.115 -0.057 RESID 7 (Q): C 177.997 177.997 177.993 0.004 RESID 7 (Q): CA 58.735 58.735 58.164 0.570 RESID 7 (Q): CB 28.188 28.188 28.472 -0.284 RESID 7 (Q): H 8.424 8.424 7.711 0.713 RESID 8 (A): N 122.920 122.920 122.690 0.230 RESID 8 (A): HA 4.217 4.217 4.036 0.181 RESID 8 (A): C 180.837 180.837 179.720 1.117 RESID 8 (A): CA 55.319 55.319 54.747 0.572 RESID 8 (A): CB 17.695 17.695 18.294 -0.599 RESID 8 (A): H 8.306 8.306 7.732 0.574 RESID 9 (R): N 118.721 118.721 118.557 0.164 RESID 9 (R): HA 4.050 4.050 4.075 -0.025 RESID 9 (R): C 178.843 178.843 178.102 0.741 RESID 9 (R): CA 59.721 59.721 58.461 1.260 RESID 9 (R): CB 30.168 30.168 29.930 0.237 RESID 9 (R): H 8.263 8.263 7.970 0.293 RESID 10 (R): N 120.338 120.338 118.604 1.734 RESID 10 (R): HA 4.074 4.074 4.091 -0.017 RESID 10 (R): C 179.024 179.024 178.391 0.633 RESID 10 (R): CA 59.542 59.542 59.081 0.461 RESID 10 (R): CB 29.904 29.904 29.927 -0.024 RESID 10 (R): H 8.251 8.251 7.640 0.611 RESID 11 (N): N 118.863 118.863 117.728 1.135 RESID 11 (N): HA 4.543 4.543 4.611 -0.068 RESID 11 (N): C 177.279 177.279 177.196 0.083 RESID 11 (N): CA 55.979 55.979 55.213 0.766 RESID 11 (N): CB 37.983 37.983 38.182 -0.199 RESID 11 (N): H 8.551 8.551 7.679 0.872 RESID 12 (R): N 120.917 120.917 121.745 -0.828 RESID 12 (R): HA 4.079 4.079 3.931 0.148 RESID 12 (R): C 178.488 178.488 178.399 0.089 RESID 12 (R): CA 59.787 59.787 59.887 -0.100 RESID 12 (R): CB 29.937 29.937 30.315 -0.378 RESID 12 (R): H 8.253 8.253 8.341 -0.087 RESID 13 (R): N 119.263 119.263 116.656 2.607 RESID 13 (R): HA 4.189 4.189 3.747 0.442 RESID 13 (R): C 178.479 178.479 178.798 -0.319 RESID 13 (R): CA 59.572 59.572 58.403 1.169 RESID 13 (R): CB 30.067 30.067 29.309 0.758 RESID 13 (R): H 8.167 8.167 7.504 0.663 RESID 14 (R): N 119.756 119.756 120.313 -0.557 RESID 14 (R): HA 4.141 4.141 4.040 0.101 RESID 14 (R): C 178.817 178.817 178.385 0.432 RESID 14 (R): CA 59.695 59.695 59.143 0.552 RESID 14 (R): CB 29.812 29.812 29.799 0.014 RESID 14 (R): H 8.285 8.285 7.534 0.751 RESID 15 (R): N 119.026 119.026 120.325 -1.299 RESID 15 (R): HA 4.158 4.158 4.086 0.072 RESID 15 (R): C 178.909 178.909 178.444 0.465 RESID 15 (R): CA 59.233 59.233 59.647 -0.414 RESID 15 (R): CB 29.772 29.772 29.727 0.045 RESID 15 (R): H 8.278 8.278 7.970 0.308 RESID 16 (W): N 121.055 121.055 119.512 1.543 RESID 16 (W): HA 4.389 4.389 4.375 0.014 RESID 16 (W): C 178.621 178.621 178.871 -0.250 RESID 16 (W): CA 61.013 61.013 60.847 0.166 RESID 16 (W): CB 28.796 28.796 28.432 0.364 RESID 16 (W): H 8.464 8.464 8.007 0.457 RESID 17 (R): N 119.474 119.474 119.225 0.249 RESID 17 (R): HA 3.910 3.910 4.031 -0.121 RESID 17 (R): C 179.120 179.120 178.647 0.473 RESID 17 (R): CA 59.627 59.627 59.167 0.460 RESID 17 (R): CB 29.907 29.907 29.589 0.318 RESID 17 (R): H 8.537 8.537 7.809 0.728 RESID 18 (E): N 119.223 119.223 118.614 0.609 RESID 18 (E): HA 4.061 4.061 4.027 0.034 RESID 18 (E): C 179.163 179.163 179.223 -0.060 RESID 18 (E): CA 59.138 59.138 59.263 -0.125 RESID 18 (E): CB 29.135 29.135 29.378 -0.243 RESID 18 (E): H 8.346 8.346 7.791 0.555 RESID 19 (R): N 119.942 119.942 118.829 1.113 RESID 19 (R): HA 4.046 4.046 4.134 -0.088 RESID 19 (R): C 178.634 178.634 179.052 -0.418 RESID 19 (R): CA 59.016 59.016 58.319 0.697 RESID 19 (R): CB 29.371 29.371 30.272 -0.901 RESID 19 (R): H 8.104 8.104 8.374 -0.270 RESID 20 (Q): N 118.373 118.373 119.945 -1.572 RESID 20 (Q): HA 3.892 3.892 4.033 -0.141 RESID 20 (Q): C 178.465 178.465 178.033 0.432 RESID 20 (Q): CA 58.170 58.170 58.809 -0.639 RESID 20 (Q): CB 28.113 28.113 28.213 -0.100 RESID 20 (Q): H 8.044 8.044 8.414 -0.370 RESID 21 (R): N 119.374 119.374 119.967 -0.593 RESID 21 (R): HA 4.034 4.034 3.981 0.053 RESID 21 (R): C 178.423 178.423 178.495 -0.072 RESID 21 (R): CA 58.765 58.765 59.113 -0.348 RESID 21 (R): CB 29.676 29.676 30.117 -0.441 RESID 21 (R): H 8.079 8.079 7.977 0.102 RESID 22 (A): N 121.393 121.393 120.354 1.039 RESID 22 (A): HA 4.146 4.146 4.162 -0.016 RESID 22 (A): C 179.577 179.577 178.263 1.314 RESID 22 (A): CA 54.267 54.267 54.888 -0.621 RESID 22 (A): CB 17.831 17.831 18.508 -0.676 RESID 22 (A): H 8.026 8.026 7.824 0.202 RESID 23 (A): N 119.867 119.867 120.667 -0.800 RESID 23 (A): HA 4.158 4.158 4.325 -0.167 RESID 23 (A): C 178.616 178.616 179.538 -0.922 RESID 23 (A): CA 53.714 53.714 53.849 -0.135 RESID 23 (A): CB 18.045 18.045 18.565 -0.520 RESID 23 (A): H 7.938 7.938 7.533 0.405 RESID 24 (A): N 119.652 119.652 120.703 -1.051 RESID 24 (A): HA 4.291 4.291 4.166 0.125 RESID 24 (A): C 177.528 177.528 177.677 -0.149 RESID 24 (A): CA 52.706 52.706 53.951 -1.245 RESID 24 (A): CB 18.591 18.591 19.302 -0.711 RESID 24 (A): H 7.693 7.693 8.312 -0.619 RESID 25 (A): N 121.574 121.574 121.164 0.410 RESID 25 (A): HA 4.329 4.329 4.587 -0.258 RESID 25 (A): C 176.649 176.649 176.014 0.635 RESID 25 (A): CA 52.566 52.566 50.757 1.809 RESID 25 (A): CB 18.630 18.630 20.177 -1.547 RESID 25 (A): H 7.679 7.679 7.713 -0.034 N HA C CA CB H RESID 3 (M): 1.167 0.327 0.126 -0.126 -0.032 0.515 RESID 4 (A): 0.369 0.279 0.541 -0.680 0.048 -0.058 RESID 5 (T): 0.467 0.156 -0.578 -0.306 0.627 0.235 RESID 6 (R): 0.269 0.191 0.354 0.347 -0.296 0.841 RESID 7 (Q): 1.006 -0.057 0.004 0.570 -0.284 0.713 RESID 8 (A): 0.230 0.181 1.117 0.572 -0.599 0.574 RESID 9 (R): 0.164 -0.025 0.741 1.260 0.237 0.293 RESID 10 (R): 1.734 -0.017 0.633 0.461 -0.024 0.611 RESID 11 (N): 1.135 -0.068 0.083 0.766 -0.199 0.872 RESID 12 (R): -0.828 0.148 0.089 -0.100 -0.378 -0.087 RESID 13 (R): 2.607 0.442 -0.319 1.169 0.758 0.663 RESID 14 (R): -0.557 0.101 0.432 0.552 0.014 0.751 RESID 15 (R): -1.299 0.072 0.465 -0.414 0.045 0.308 RESID 16 (W): 1.543 0.014 -0.250 0.166 0.364 0.457 RESID 17 (R): 0.249 -0.121 0.473 0.460 0.318 0.728 RESID 18 (E): 0.609 0.034 -0.060 -0.125 -0.243 0.555 RESID 19 (R): 1.113 -0.088 -0.418 0.697 -0.901 -0.270 RESID 20 (Q): -1.572 -0.141 0.432 -0.639 -0.100 -0.370 RESID 21 (R): -0.593 0.053 -0.072 -0.348 -0.441 0.102 RESID 22 (A): 1.039 -0.016 1.314 -0.621 -0.676 0.202 RESID 23 (A): -0.800 -0.167 -0.922 -0.135 -0.520 0.405 RESID 24 (A): -1.051 0.125 -0.149 -1.245 -0.711 -0.619 RESID 25 (A): 0.410 -0.258 0.635 1.809 -1.547 -0.034 DATA CS_STAT_INFO N RMS: 1.074 ppm Count: 23 Average Difference: -0.322 +/- 1.047 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 24 Average Difference: -0.056 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.546 ppm Count: 24 Average Difference: -0.194 +/- 0.521 ppm DATA CS_STAT_INFO CA RMS: 0.710 ppm Count: 24 Average Difference: -0.173 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 0.548 ppm Count: 24 Average Difference: 0.219 +/- 0.513 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 23 Average Difference: -0.321 +/- 0.409 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.254 -0.015 RESID 2 (A): C 179.180 179.180 178.829 0.351 RESID 2 (A): CA 54.532 54.532 54.159 0.373 RESID 2 (A): CB 18.397 18.397 19.112 -0.715 RESID 3 (M): N 117.814 117.814 117.165 0.649 RESID 3 (M): HA 4.354 4.354 4.478 -0.124 RESID 3 (M): C 177.926 177.926 178.316 -0.390 RESID 3 (M): CA 57.876 57.876 56.020 1.856 RESID 3 (M): CB 31.673 31.673 32.138 -0.465 RESID 3 (M): H 8.613 8.613 8.045 0.568 RESID 4 (A): N 122.603 122.603 122.830 -0.227 RESID 4 (A): HA 4.228 4.228 4.059 0.169 RESID 4 (A): C 179.940 179.940 179.463 0.477 RESID 4 (A): CA 54.689 54.689 55.177 -0.488 RESID 4 (A): CB 18.025 18.025 17.839 0.186 RESID 4 (A): H 8.324 8.324 8.203 0.121 RESID 5 (T): N 112.671 112.671 113.324 -0.653 RESID 5 (T): HA 4.121 4.121 3.942 0.179 RESID 5 (T): C 176.085 176.085 176.446 -0.361 RESID 5 (T): CA 65.053 65.053 65.487 -0.434 RESID 5 (T): CB 68.989 68.989 68.851 0.138 RESID 5 (T): H 7.966 7.966 7.861 0.105 RESID 6 (R): N 122.300 122.300 120.311 1.989 RESID 6 (R): HA 4.057 4.057 4.037 0.020 RESID 6 (R): C 178.983 178.983 178.810 0.173 RESID 6 (R): CA 59.963 59.963 59.390 0.573 RESID 6 (R): CB 29.853 29.853 30.151 -0.298 RESID 6 (R): H 8.244 8.244 7.996 0.248 RESID 7 (Q): N 118.940 118.940 119.241 -0.301 RESID 7 (Q): HA 4.058 4.058 4.075 -0.017 RESID 7 (Q): C 177.997 177.997 177.933 0.064 RESID 7 (Q): CA 58.735 58.735 58.194 0.541 RESID 7 (Q): CB 28.188 28.188 28.128 0.060 RESID 7 (Q): H 8.424 8.424 7.975 0.449 RESID 8 (A): N 122.920 122.920 122.353 0.567 RESID 8 (A): HA 4.217 4.217 3.986 0.231 RESID 8 (A): C 180.837 180.837 179.334 1.503 RESID 8 (A): CA 55.319 55.319 54.994 0.325 RESID 8 (A): CB 17.695 17.695 18.226 -0.531 RESID 8 (A): H 8.306 8.306 8.168 0.138 RESID 9 (R): N 118.721 118.721 118.153 0.568 RESID 9 (R): HA 4.050 4.050 3.989 0.061 RESID 9 (R): C 178.843 178.843 178.868 -0.025 RESID 9 (R): CA 59.721 59.721 59.749 -0.028 RESID 9 (R): CB 30.168 30.168 30.123 0.045 RESID 9 (R): H 8.263 8.263 7.757 0.506 RESID 10 (R): N 120.338 120.338 118.456 1.882 RESID 10 (R): HA 4.074 4.074 4.115 -0.041 RESID 10 (R): C 179.024 179.024 178.718 0.306 RESID 10 (R): CA 59.542 59.542 58.773 0.770 RESID 10 (R): CB 29.904 29.904 29.691 0.213 RESID 10 (R): H 8.251 8.251 7.664 0.587 RESID 11 (N): N 118.863 118.863 118.773 0.090 RESID 11 (N): HA 4.543 4.543 4.454 0.089 RESID 11 (N): C 177.279 177.279 177.781 -0.502 RESID 11 (N): CA 55.979 55.979 56.168 -0.189 RESID 11 (N): CB 37.983 37.983 38.164 -0.181 RESID 11 (N): H 8.551 8.551 7.919 0.632 RESID 12 (R): N 120.917 120.917 119.463 1.454 RESID 12 (R): HA 4.079 4.079 4.014 0.065 RESID 12 (R): C 178.488 178.488 178.805 -0.317 RESID 12 (R): CA 59.787 59.787 59.544 0.243 RESID 12 (R): CB 29.937 29.937 30.149 -0.212 RESID 12 (R): H 8.253 8.253 8.410 -0.157 RESID 13 (R): N 119.263 119.263 118.270 0.993 RESID 13 (R): HA 4.189 4.189 4.236 -0.047 RESID 13 (R): C 178.479 178.479 179.222 -0.743 RESID 13 (R): CA 59.572 59.572 58.346 1.226 RESID 13 (R): CB 30.067 30.067 29.835 0.232 RESID 13 (R): H 8.167 8.167 7.801 0.366 RESID 14 (R): N 119.756 119.756 121.289 -1.533 RESID 14 (R): HA 4.141 4.141 4.094 0.047 RESID 14 (R): C 178.817 178.817 178.114 0.703 RESID 14 (R): CA 59.695 59.695 59.334 0.360 RESID 14 (R): CB 29.812 29.812 30.040 -0.228 RESID 14 (R): H 8.285 8.285 7.973 0.312 RESID 15 (R): N 119.026 119.026 119.275 -0.249 RESID 15 (R): HA 4.158 4.158 4.012 0.146 RESID 15 (R): C 178.909 178.909 178.510 0.399 RESID 15 (R): CA 59.233 59.233 59.418 -0.185 RESID 15 (R): CB 29.772 29.772 29.968 -0.196 RESID 15 (R): H 8.278 8.278 7.968 0.310 RESID 16 (W): N 121.055 121.055 120.881 0.174 RESID 16 (W): HA 4.389 4.389 4.373 0.016 RESID 16 (W): C 178.621 178.621 177.950 0.671 RESID 16 (W): CA 61.013 61.013 61.028 -0.015 RESID 16 (W): CB 28.796 28.796 29.325 -0.529 RESID 16 (W): H 8.464 8.464 7.794 0.670 RESID 17 (R): N 119.474 119.474 119.087 0.387 RESID 17 (R): HA 3.910 3.910 3.491 0.419 RESID 17 (R): C 179.120 179.120 178.711 0.409 RESID 17 (R): CA 59.627 59.627 58.733 0.894 RESID 17 (R): CB 29.907 29.907 29.498 0.409 RESID 17 (R): H 8.537 8.537 7.638 0.899 RESID 18 (E): N 119.223 119.223 116.950 2.273 RESID 18 (E): HA 4.061 4.061 4.080 -0.019 RESID 18 (E): C 179.163 179.163 179.289 -0.126 RESID 18 (E): CA 59.138 59.138 58.708 0.430 RESID 18 (E): CB 29.135 29.135 29.293 -0.158 RESID 18 (E): H 8.346 8.346 7.891 0.455 RESID 19 (R): N 119.942 119.942 119.676 0.266 RESID 19 (R): HA 4.046 4.046 4.103 -0.057 RESID 19 (R): C 178.634 178.634 178.441 0.193 RESID 19 (R): CA 59.016 59.016 58.751 0.265 RESID 19 (R): CB 29.371 29.371 30.139 -0.768 RESID 19 (R): H 8.104 8.104 7.684 0.420 RESID 20 (Q): N 118.373 118.373 118.818 -0.445 RESID 20 (Q): HA 3.892 3.892 3.888 0.004 RESID 20 (Q): C 178.465 178.465 177.380 1.085 RESID 20 (Q): CA 58.170 58.170 58.837 -0.667 RESID 20 (Q): CB 28.113 28.113 27.935 0.178 RESID 20 (Q): H 8.044 8.044 7.470 0.574 RESID 21 (R): N 119.374 119.374 119.818 -0.444 RESID 21 (R): HA 4.034 4.034 3.931 0.103 RESID 21 (R): C 178.423 178.423 178.321 0.102 RESID 21 (R): CA 58.765 58.765 58.972 -0.207 RESID 21 (R): CB 29.676 29.676 29.953 -0.277 RESID 21 (R): H 8.079 8.079 7.463 0.616 RESID 22 (A): N 121.393 121.393 120.130 1.263 RESID 22 (A): HA 4.146 4.146 4.156 -0.010 RESID 22 (A): C 179.577 179.577 178.227 1.350 RESID 22 (A): CA 54.267 54.267 54.771 -0.504 RESID 22 (A): CB 17.831 17.831 18.497 -0.666 RESID 22 (A): H 8.026 8.026 7.778 0.248 RESID 23 (A): N 119.867 119.867 120.755 -0.888 RESID 23 (A): HA 4.158 4.158 4.314 -0.156 RESID 23 (A): C 178.616 178.616 179.020 -0.404 RESID 23 (A): CA 53.714 53.714 53.956 -0.242 RESID 23 (A): CB 18.045 18.045 18.566 -0.521 RESID 23 (A): H 7.938 7.938 7.496 0.442 RESID 24 (A): N 119.652 119.652 120.077 -0.425 RESID 24 (A): HA 4.291 4.291 4.174 0.117 RESID 24 (A): C 177.528 177.528 177.691 -0.163 RESID 24 (A): CA 52.706 52.706 53.672 -0.966 RESID 24 (A): CB 18.591 18.591 19.296 -0.705 RESID 24 (A): H 7.693 7.693 8.204 -0.511 RESID 25 (A): N 121.574 121.574 120.731 0.843 RESID 25 (A): HA 4.329 4.329 4.560 -0.231 RESID 25 (A): C 176.649 176.649 176.019 0.630 RESID 25 (A): CA 52.566 52.566 50.673 1.893 RESID 25 (A): CB 18.630 18.630 20.290 -1.660 RESID 25 (A): H 7.679 7.679 7.707 -0.028 N HA C CA CB H RESID 3 (M): 0.649 -0.124 -0.390 1.856 -0.465 0.568 RESID 4 (A): -0.227 0.169 0.477 -0.488 0.186 0.121 RESID 5 (T): -0.653 0.179 -0.361 -0.434 0.138 0.105 RESID 6 (R): 1.989 0.020 0.173 0.573 -0.298 0.248 RESID 7 (Q): -0.301 -0.017 0.064 0.541 0.060 0.449 RESID 8 (A): 0.567 0.231 1.503 0.325 -0.531 0.138 RESID 9 (R): 0.568 0.061 -0.025 -0.028 0.045 0.506 RESID 10 (R): 1.882 -0.041 0.306 0.770 0.213 0.587 RESID 11 (N): 0.090 0.089 -0.502 -0.189 -0.181 0.632 RESID 12 (R): 1.454 0.065 -0.317 0.243 -0.212 -0.157 RESID 13 (R): 0.993 -0.047 -0.743 1.226 0.232 0.366 RESID 14 (R): -1.533 0.047 0.703 0.360 -0.228 0.312 RESID 15 (R): -0.249 0.146 0.399 -0.185 -0.196 0.310 RESID 16 (W): 0.174 0.016 0.671 -0.015 -0.529 0.670 RESID 17 (R): 0.387 0.419 0.409 0.894 0.409 0.899 RESID 18 (E): 2.273 -0.019 -0.126 0.430 -0.158 0.455 RESID 19 (R): 0.266 -0.057 0.193 0.265 -0.768 0.420 RESID 20 (Q): -0.445 0.004 1.085 -0.667 0.178 0.574 RESID 21 (R): -0.444 0.103 0.102 -0.207 -0.277 0.616 RESID 22 (A): 1.263 -0.010 1.350 -0.504 -0.666 0.248 RESID 23 (A): -0.888 -0.156 -0.404 -0.242 -0.521 0.442 RESID 24 (A): -0.425 0.117 -0.163 -0.966 -0.705 -0.511 RESID 25 (A): 0.843 -0.231 0.630 1.893 -1.660 -0.028 DATA CS_STAT_INFO N RMS: 1.016 ppm Count: 23 Average Difference: -0.358 +/- 0.972 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 24 Average Difference: -0.040 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.607 ppm Count: 24 Average Difference: -0.224 +/- 0.576 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 24 Average Difference: -0.243 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 0.523 ppm Count: 24 Average Difference: 0.277 +/- 0.453 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 23 Average Difference: -0.347 +/- 0.308 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.289 -0.050 RESID 2 (A): C 179.180 179.180 179.547 -0.367 RESID 2 (A): CA 54.532 54.532 53.838 0.694 RESID 2 (A): CB 18.397 18.397 18.928 -0.531 RESID 3 (M): N 117.814 117.814 116.587 1.227 RESID 3 (M): HA 4.354 4.354 4.352 0.002 RESID 3 (M): C 177.926 177.926 177.371 0.555 RESID 3 (M): CA 57.876 57.876 57.898 -0.022 RESID 3 (M): CB 31.673 31.673 32.189 -0.516 RESID 3 (M): H 8.613 8.613 8.154 0.459 RESID 4 (A): N 122.603 122.603 122.002 0.601 RESID 4 (A): HA 4.228 4.228 4.200 0.028 RESID 4 (A): C 179.940 179.940 179.434 0.506 RESID 4 (A): CA 54.689 54.689 54.955 -0.266 RESID 4 (A): CB 18.025 18.025 18.225 -0.200 RESID 4 (A): H 8.324 8.324 8.193 0.131 RESID 5 (T): N 112.671 112.671 112.197 0.474 RESID 5 (T): HA 4.121 4.121 3.959 0.162 RESID 5 (T): C 176.085 176.085 176.554 -0.469 RESID 5 (T): CA 65.053 65.053 65.415 -0.361 RESID 5 (T): CB 68.989 68.989 68.379 0.610 RESID 5 (T): H 7.966 7.966 7.620 0.346 RESID 6 (R): N 122.300 122.300 121.760 0.540 RESID 6 (R): HA 4.057 4.057 3.948 0.109 RESID 6 (R): C 178.983 178.983 178.627 0.356 RESID 6 (R): CA 59.963 59.963 59.225 0.738 RESID 6 (R): CB 29.853 29.853 29.599 0.254 RESID 6 (R): H 8.244 8.244 7.571 0.673 RESID 7 (Q): N 118.940 118.940 118.611 0.329 RESID 7 (Q): HA 4.058 4.058 4.130 -0.072 RESID 7 (Q): C 177.997 177.997 177.681 0.316 RESID 7 (Q): CA 58.735 58.735 58.426 0.309 RESID 7 (Q): CB 28.188 28.188 28.529 -0.341 RESID 7 (Q): H 8.424 8.424 7.705 0.719 RESID 8 (A): N 122.920 122.920 121.934 0.986 RESID 8 (A): HA 4.217 4.217 3.980 0.237 RESID 8 (A): C 180.837 180.837 179.454 1.383 RESID 8 (A): CA 55.319 55.319 55.078 0.241 RESID 8 (A): CB 17.695 17.695 18.127 -0.431 RESID 8 (A): H 8.306 8.306 7.580 0.726 RESID 9 (R): N 118.721 118.721 117.541 1.180 RESID 9 (R): HA 4.050 4.050 3.925 0.125 RESID 9 (R): C 178.843 178.843 178.808 0.035 RESID 9 (R): CA 59.721 59.721 59.585 0.136 RESID 9 (R): CB 30.168 30.168 29.810 0.358 RESID 9 (R): H 8.263 8.263 7.763 0.500 RESID 10 (R): N 120.338 120.338 119.252 1.086 RESID 10 (R): HA 4.074 4.074 4.017 0.057 RESID 10 (R): C 179.024 179.024 178.743 0.281 RESID 10 (R): CA 59.542 59.542 59.397 0.145 RESID 10 (R): CB 29.904 29.904 29.721 0.183 RESID 10 (R): H 8.251 8.251 7.901 0.350 RESID 11 (N): N 118.863 118.863 117.968 0.895 RESID 11 (N): HA 4.543 4.543 4.455 0.088 RESID 11 (N): C 177.279 177.279 177.793 -0.514 RESID 11 (N): CA 55.979 55.979 56.110 -0.131 RESID 11 (N): CB 37.983 37.983 38.081 -0.097 RESID 11 (N): H 8.551 8.551 7.772 0.779 RESID 12 (R): N 120.917 120.917 120.796 0.121 RESID 12 (R): HA 4.079 4.079 4.022 0.057 RESID 12 (R): C 178.488 178.488 178.818 -0.330 RESID 12 (R): CA 59.787 59.787 59.026 0.760 RESID 12 (R): CB 29.937 29.937 29.768 0.169 RESID 12 (R): H 8.253 8.253 8.532 -0.279 RESID 13 (R): N 119.263 119.263 118.091 1.172 RESID 13 (R): HA 4.189 4.189 4.254 -0.065 RESID 13 (R): C 178.479 178.479 178.867 -0.388 RESID 13 (R): CA 59.572 59.572 57.931 1.641 RESID 13 (R): CB 30.067 30.067 29.643 0.424 RESID 13 (R): H 8.167 8.167 7.722 0.445 RESID 14 (R): N 119.756 119.756 119.804 -0.048 RESID 14 (R): HA 4.141 4.141 4.104 0.037 RESID 14 (R): C 178.817 178.817 178.829 -0.012 RESID 14 (R): CA 59.695 59.695 58.812 0.883 RESID 14 (R): CB 29.812 29.812 29.730 0.082 RESID 14 (R): H 8.285 8.285 8.252 0.033 RESID 15 (R): N 119.026 119.026 119.186 -0.160 RESID 15 (R): HA 4.158 4.158 4.111 0.047 RESID 15 (R): C 178.909 178.909 178.500 0.409 RESID 15 (R): CA 59.233 59.233 59.683 -0.450 RESID 15 (R): CB 29.772 29.772 30.189 -0.417 RESID 15 (R): H 8.278 8.278 8.527 -0.249 RESID 16 (W): N 121.055 121.055 120.990 0.065 RESID 16 (W): HA 4.389 4.389 4.394 -0.005 RESID 16 (W): C 178.621 178.621 178.258 0.363 RESID 16 (W): CA 61.013 61.013 60.158 0.855 RESID 16 (W): CB 28.796 28.796 29.097 -0.301 RESID 16 (W): H 8.464 8.464 7.459 1.005 RESID 17 (R): N 119.474 119.474 118.703 0.771 RESID 17 (R): HA 3.910 3.910 3.722 0.188 RESID 17 (R): C 179.120 179.120 178.775 0.345 RESID 17 (R): CA 59.627 59.627 59.062 0.565 RESID 17 (R): CB 29.907 29.907 29.602 0.305 RESID 17 (R): H 8.537 8.537 7.755 0.782 RESID 18 (E): N 119.223 119.223 118.064 1.159 RESID 18 (E): HA 4.061 4.061 4.033 0.028 RESID 18 (E): C 179.163 179.163 178.934 0.229 RESID 18 (E): CA 59.138 59.138 58.994 0.144 RESID 18 (E): CB 29.135 29.135 29.432 -0.297 RESID 18 (E): H 8.346 8.346 7.748 0.598 RESID 19 (R): N 119.942 119.942 119.180 0.762 RESID 19 (R): HA 4.046 4.046 4.048 -0.002 RESID 19 (R): C 178.634 178.634 179.063 -0.429 RESID 19 (R): CA 59.016 59.016 58.895 0.121 RESID 19 (R): CB 29.371 29.371 30.228 -0.857 RESID 19 (R): H 8.104 8.104 7.637 0.467 RESID 20 (Q): N 118.373 118.373 118.928 -0.555 RESID 20 (Q): HA 3.892 3.892 4.024 -0.132 RESID 20 (Q): C 178.465 178.465 177.610 0.855 RESID 20 (Q): CA 58.170 58.170 58.278 -0.108 RESID 20 (Q): CB 28.113 28.113 28.269 -0.156 RESID 20 (Q): H 8.044 8.044 7.607 0.437 RESID 21 (R): N 119.374 119.374 119.764 -0.390 RESID 21 (R): HA 4.034 4.034 3.966 0.068 RESID 21 (R): C 178.423 178.423 178.236 0.187 RESID 21 (R): CA 58.765 58.765 59.206 -0.441 RESID 21 (R): CB 29.676 29.676 30.082 -0.406 RESID 21 (R): H 8.079 8.079 7.653 0.426 RESID 22 (A): N 121.393 121.393 120.377 1.016 RESID 22 (A): HA 4.146 4.146 4.096 0.050 RESID 22 (A): C 179.577 179.577 178.273 1.304 RESID 22 (A): CA 54.267 54.267 54.852 -0.585 RESID 22 (A): CB 17.831 17.831 18.424 -0.593 RESID 22 (A): H 8.026 8.026 7.465 0.561 RESID 23 (A): N 119.867 119.867 120.638 -0.771 RESID 23 (A): HA 4.158 4.158 4.328 -0.170 RESID 23 (A): C 178.616 178.616 178.889 -0.273 RESID 23 (A): CA 53.714 53.714 53.784 -0.070 RESID 23 (A): CB 18.045 18.045 18.503 -0.458 RESID 23 (A): H 7.938 7.938 7.475 0.463 RESID 24 (A): N 119.652 119.652 120.825 -1.173 RESID 24 (A): HA 4.291 4.291 4.120 0.171 RESID 24 (A): C 177.528 177.528 177.680 -0.152 RESID 24 (A): CA 52.706 52.706 53.833 -1.127 RESID 24 (A): CB 18.591 18.591 19.269 -0.678 RESID 24 (A): H 7.693 7.693 8.151 -0.458 RESID 25 (A): N 121.574 121.574 120.284 1.290 RESID 25 (A): HA 4.329 4.329 4.572 -0.243 RESID 25 (A): C 176.649 176.649 175.901 0.748 RESID 25 (A): CA 52.566 52.566 50.713 1.853 RESID 25 (A): CB 18.630 18.630 20.680 -2.050 RESID 25 (A): H 7.679 7.679 7.692 -0.013 N HA C CA CB H RESID 3 (M): 1.227 0.002 0.555 -0.022 -0.516 0.459 RESID 4 (A): 0.601 0.028 0.506 -0.266 -0.200 0.131 RESID 5 (T): 0.474 0.162 -0.469 -0.361 0.610 0.346 RESID 6 (R): 0.540 0.109 0.356 0.738 0.254 0.673 RESID 7 (Q): 0.329 -0.072 0.316 0.309 -0.341 0.719 RESID 8 (A): 0.986 0.237 1.383 0.241 -0.431 0.726 RESID 9 (R): 1.180 0.125 0.035 0.136 0.358 0.500 RESID 10 (R): 1.086 0.057 0.281 0.145 0.183 0.350 RESID 11 (N): 0.895 0.088 -0.514 -0.131 -0.097 0.779 RESID 12 (R): 0.121 0.057 -0.330 0.760 0.169 -0.279 RESID 13 (R): 1.172 -0.065 -0.388 1.641 0.424 0.445 RESID 14 (R): -0.048 0.037 -0.012 0.883 0.082 0.033 RESID 15 (R): -0.160 0.047 0.409 -0.450 -0.417 -0.249 RESID 16 (W): 0.065 -0.005 0.363 0.855 -0.301 1.005 RESID 17 (R): 0.771 0.188 0.345 0.565 0.305 0.782 RESID 18 (E): 1.159 0.028 0.229 0.144 -0.297 0.598 RESID 19 (R): 0.762 -0.002 -0.429 0.121 -0.857 0.467 RESID 20 (Q): -0.555 -0.132 0.855 -0.108 -0.156 0.437 RESID 21 (R): -0.390 0.068 0.187 -0.441 -0.406 0.426 RESID 22 (A): 1.016 0.050 1.304 -0.585 -0.593 0.561 RESID 23 (A): -0.771 -0.170 -0.273 -0.070 -0.458 0.463 RESID 24 (A): -1.173 0.171 -0.152 -1.127 -0.678 -0.458 RESID 25 (A): 1.290 -0.243 0.748 1.853 -2.050 -0.013 DATA CS_STAT_INFO N RMS: 0.831 ppm Count: 23 Average Difference: -0.460 +/- 0.708 ppm DATA CS_STAT_INFO HA RMS: 0.115 ppm Count: 24 Average Difference: -0.030 +/- 0.114 ppm DATA CS_STAT_INFO C RMS: 0.557 ppm Count: 24 Average Difference: -0.206 +/- 0.528 ppm DATA CS_STAT_INFO CA RMS: 0.708 ppm Count: 24 Average Difference: -0.230 +/- 0.684 ppm DATA CS_STAT_INFO CB RMS: 0.588 ppm Count: 24 Average Difference: 0.248 +/- 0.545 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 23 Average Difference: -0.387 +/- 0.371 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.230 0.009 RESID 2 (A): C 179.180 179.180 179.552 -0.372 RESID 2 (A): CA 54.532 54.532 53.979 0.553 RESID 2 (A): CB 18.397 18.397 19.431 -1.034 RESID 3 (M): N 117.814 117.814 116.592 1.222 RESID 3 (M): HA 4.354 4.354 4.262 0.092 RESID 3 (M): C 177.926 177.926 177.483 0.443 RESID 3 (M): CA 57.876 57.876 57.866 0.010 RESID 3 (M): CB 31.673 31.673 32.158 -0.485 RESID 3 (M): H 8.613 8.613 8.130 0.483 RESID 4 (A): N 122.603 122.603 121.171 1.432 RESID 4 (A): HA 4.228 4.228 4.220 0.008 RESID 4 (A): C 179.940 179.940 179.256 0.684 RESID 4 (A): CA 54.689 54.689 55.053 -0.364 RESID 4 (A): CB 18.025 18.025 17.904 0.121 RESID 4 (A): H 8.324 8.324 8.362 -0.038 RESID 5 (T): N 112.671 112.671 114.827 -2.156 RESID 5 (T): HA 4.121 4.121 3.952 0.169 RESID 5 (T): C 176.085 176.085 176.480 -0.395 RESID 5 (T): CA 65.053 65.053 66.585 -1.532 RESID 5 (T): CB 68.989 68.989 68.508 0.481 RESID 5 (T): H 7.966 7.966 7.767 0.199 RESID 6 (R): N 122.300 122.300 120.638 1.662 RESID 6 (R): HA 4.057 4.057 4.134 -0.077 RESID 6 (R): C 178.983 178.983 178.714 0.269 RESID 6 (R): CA 59.963 59.963 58.913 1.050 RESID 6 (R): CB 29.853 29.853 29.855 -0.002 RESID 6 (R): H 8.244 8.244 7.445 0.799 RESID 7 (Q): N 118.940 118.940 119.785 -0.845 RESID 7 (Q): HA 4.058 4.058 4.082 -0.024 RESID 7 (Q): C 177.997 177.997 178.013 -0.016 RESID 7 (Q): CA 58.735 58.735 58.463 0.272 RESID 7 (Q): CB 28.188 28.188 28.334 -0.146 RESID 7 (Q): H 8.424 8.424 7.731 0.693 RESID 8 (A): N 122.920 122.920 122.240 0.680 RESID 8 (A): HA 4.217 4.217 4.010 0.207 RESID 8 (A): C 180.837 180.837 179.523 1.314 RESID 8 (A): CA 55.319 55.319 55.006 0.313 RESID 8 (A): CB 17.695 17.695 18.192 -0.497 RESID 8 (A): H 8.306 8.306 8.468 -0.162 RESID 9 (R): N 118.721 118.721 118.447 0.274 RESID 9 (R): HA 4.050 4.050 3.970 0.080 RESID 9 (R): C 178.843 178.843 178.742 0.101 RESID 9 (R): CA 59.721 59.721 59.113 0.608 RESID 9 (R): CB 30.168 30.168 29.631 0.537 RESID 9 (R): H 8.263 8.263 7.852 0.411 RESID 10 (R): N 120.338 120.338 118.347 1.991 RESID 10 (R): HA 4.074 4.074 4.101 -0.027 RESID 10 (R): C 179.024 179.024 178.764 0.260 RESID 10 (R): CA 59.542 59.542 58.919 0.623 RESID 10 (R): CB 29.904 29.904 29.322 0.582 RESID 10 (R): H 8.251 8.251 7.925 0.326 RESID 11 (N): N 118.863 118.863 118.488 0.375 RESID 11 (N): HA 4.543 4.543 4.525 0.018 RESID 11 (N): C 177.279 177.279 177.561 -0.282 RESID 11 (N): CA 55.979 55.979 56.056 -0.077 RESID 11 (N): CB 37.983 37.983 38.085 -0.102 RESID 11 (N): H 8.551 8.551 8.502 0.049 RESID 12 (R): N 120.917 120.917 121.062 -0.145 RESID 12 (R): HA 4.079 4.079 4.208 -0.129 RESID 12 (R): C 178.488 178.488 178.142 0.346 RESID 12 (R): CA 59.787 59.787 58.869 0.918 RESID 12 (R): CB 29.937 29.937 30.449 -0.512 RESID 12 (R): H 8.253 8.253 8.119 0.134 RESID 13 (R): N 119.263 119.263 118.374 0.889 RESID 13 (R): HA 4.189 4.189 4.177 0.012 RESID 13 (R): C 178.479 178.479 178.606 -0.127 RESID 13 (R): CA 59.572 59.572 58.983 0.589 RESID 13 (R): CB 30.067 30.067 29.622 0.445 RESID 13 (R): H 8.167 8.167 7.944 0.223 RESID 14 (R): N 119.756 119.756 120.803 -1.047 RESID 14 (R): HA 4.141 4.141 4.081 0.060 RESID 14 (R): C 178.817 178.817 178.584 0.233 RESID 14 (R): CA 59.695 59.695 59.476 0.219 RESID 14 (R): CB 29.812 29.812 30.121 -0.309 RESID 14 (R): H 8.285 8.285 8.438 -0.153 RESID 15 (R): N 119.026 119.026 118.539 0.487 RESID 15 (R): HA 4.158 4.158 4.042 0.116 RESID 15 (R): C 178.909 178.909 178.693 0.216 RESID 15 (R): CA 59.233 59.233 58.912 0.321 RESID 15 (R): CB 29.772 29.772 29.859 -0.087 RESID 15 (R): H 8.278 8.278 7.502 0.776 RESID 16 (W): N 121.055 121.055 122.042 -0.987 RESID 16 (W): HA 4.389 4.389 4.309 0.080 RESID 16 (W): C 178.621 178.621 177.994 0.627 RESID 16 (W): CA 61.013 61.013 60.913 0.100 RESID 16 (W): CB 28.796 28.796 29.078 -0.282 RESID 16 (W): H 8.464 8.464 8.144 0.320 RESID 17 (R): N 119.474 119.474 118.629 0.845 RESID 17 (R): HA 3.910 3.910 3.711 0.199 RESID 17 (R): C 179.120 179.120 178.574 0.546 RESID 17 (R): CA 59.627 59.627 59.057 0.570 RESID 17 (R): CB 29.907 29.907 29.624 0.283 RESID 17 (R): H 8.537 8.537 7.598 0.939 RESID 18 (E): N 119.223 119.223 117.887 1.336 RESID 18 (E): HA 4.061 4.061 4.048 0.013 RESID 18 (E): C 179.163 179.163 179.685 -0.522 RESID 18 (E): CA 59.138 59.138 58.728 0.410 RESID 18 (E): CB 29.135 29.135 29.216 -0.081 RESID 18 (E): H 8.346 8.346 7.623 0.723 RESID 19 (R): N 119.942 119.942 120.140 -0.198 RESID 19 (R): HA 4.046 4.046 4.169 -0.123 RESID 19 (R): C 178.634 178.634 178.634 0.000 RESID 19 (R): CA 59.016 59.016 57.810 1.206 RESID 19 (R): CB 29.371 29.371 29.999 -0.628 RESID 19 (R): H 8.104 8.104 8.344 -0.240 RESID 20 (Q): N 118.373 118.373 119.495 -1.122 RESID 20 (Q): HA 3.892 3.892 3.876 0.016 RESID 20 (Q): C 178.465 178.465 177.504 0.961 RESID 20 (Q): CA 58.170 58.170 58.842 -0.672 RESID 20 (Q): CB 28.113 28.113 28.181 -0.068 RESID 20 (Q): H 8.044 8.044 7.954 0.090 RESID 21 (R): N 119.374 119.374 119.654 -0.280 RESID 21 (R): HA 4.034 4.034 3.980 0.054 RESID 21 (R): C 178.423 178.423 178.326 0.097 RESID 21 (R): CA 58.765 58.765 58.807 -0.042 RESID 21 (R): CB 29.676 29.676 29.828 -0.152 RESID 21 (R): H 8.079 8.079 7.484 0.595 RESID 22 (A): N 121.393 121.393 120.302 1.091 RESID 22 (A): HA 4.146 4.146 4.120 0.026 RESID 22 (A): C 179.577 179.577 178.421 1.156 RESID 22 (A): CA 54.267 54.267 54.962 -0.695 RESID 22 (A): CB 17.831 17.831 18.462 -0.631 RESID 22 (A): H 8.026 8.026 7.833 0.193 RESID 23 (A): N 119.867 119.867 120.637 -0.770 RESID 23 (A): HA 4.158 4.158 4.302 -0.144 RESID 23 (A): C 178.616 178.616 178.794 -0.178 RESID 23 (A): CA 53.714 53.714 53.882 -0.168 RESID 23 (A): CB 18.045 18.045 18.560 -0.515 RESID 23 (A): H 7.938 7.938 7.526 0.412 RESID 24 (A): N 119.652 119.652 120.518 -0.866 RESID 24 (A): HA 4.291 4.291 4.126 0.165 RESID 24 (A): C 177.528 177.528 177.570 -0.042 RESID 24 (A): CA 52.706 52.706 53.677 -0.971 RESID 24 (A): CB 18.591 18.591 19.306 -0.715 RESID 24 (A): H 7.693 7.693 8.143 -0.450 RESID 25 (A): N 121.574 121.574 120.373 1.201 RESID 25 (A): HA 4.329 4.329 4.581 -0.252 RESID 25 (A): C 176.649 176.649 175.599 1.050 RESID 25 (A): CA 52.566 52.566 50.865 1.701 RESID 25 (A): CB 18.630 18.630 20.574 -1.944 RESID 25 (A): H 7.679 7.679 7.753 -0.074 N HA C CA CB H RESID 3 (M): 1.222 0.092 0.443 0.010 -0.485 0.483 RESID 4 (A): 1.432 0.008 0.684 -0.364 0.121 -0.038 RESID 5 (T): -2.156 0.169 -0.395 -1.532 0.481 0.199 RESID 6 (R): 1.662 -0.077 0.269 1.050 -0.002 0.799 RESID 7 (Q): -0.845 -0.024 -0.016 0.272 -0.146 0.693 RESID 8 (A): 0.680 0.207 1.314 0.313 -0.497 -0.162 RESID 9 (R): 0.274 0.080 0.101 0.608 0.537 0.411 RESID 10 (R): 1.991 -0.027 0.260 0.623 0.582 0.326 RESID 11 (N): 0.375 0.018 -0.282 -0.077 -0.102 0.049 RESID 12 (R): -0.145 -0.129 0.346 0.918 -0.512 0.134 RESID 13 (R): 0.889 0.012 -0.127 0.589 0.445 0.223 RESID 14 (R): -1.047 0.060 0.233 0.219 -0.309 -0.153 RESID 15 (R): 0.487 0.116 0.216 0.321 -0.087 0.776 RESID 16 (W): -0.987 0.080 0.627 0.100 -0.282 0.320 RESID 17 (R): 0.845 0.199 0.546 0.570 0.283 0.939 RESID 18 (E): 1.336 0.013 -0.522 0.410 -0.081 0.723 RESID 19 (R): -0.198 -0.123 0.000 1.206 -0.628 -0.240 RESID 20 (Q): -1.122 0.016 0.961 -0.672 -0.068 0.090 RESID 21 (R): -0.280 0.054 0.097 -0.042 -0.152 0.595 RESID 22 (A): 1.091 0.026 1.156 -0.695 -0.631 0.193 RESID 23 (A): -0.770 -0.144 -0.178 -0.168 -0.515 0.412 RESID 24 (A): -0.866 0.165 -0.042 -0.971 -0.715 -0.450 RESID 25 (A): 1.201 -0.252 1.050 1.701 -1.944 -0.074 DATA CS_STAT_INFO N RMS: 1.089 ppm Count: 23 Average Difference: -0.220 +/- 1.091 ppm DATA CS_STAT_INFO HA RMS: 0.113 ppm Count: 24 Average Difference: -0.023 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.560 ppm Count: 24 Average Difference: -0.265 +/- 0.503 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 24 Average Difference: -0.206 +/- 0.719 ppm DATA CS_STAT_INFO CB RMS: 0.597 ppm Count: 24 Average Difference: 0.239 +/- 0.559 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 23 Average Difference: -0.272 +/- 0.371 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.287 -0.048 RESID 2 (A): C 179.180 179.180 179.186 -0.006 RESID 2 (A): CA 54.532 54.532 53.361 1.171 RESID 2 (A): CB 18.397 18.397 19.380 -0.983 RESID 3 (M): N 117.814 117.814 119.267 -1.453 RESID 3 (M): HA 4.354 4.354 3.984 0.370 RESID 3 (M): C 177.926 177.926 177.670 0.256 RESID 3 (M): CA 57.876 57.876 58.553 -0.677 RESID 3 (M): CB 31.673 31.673 32.344 -0.671 RESID 3 (M): H 8.613 8.613 8.340 0.273 RESID 4 (A): N 122.603 122.603 119.657 2.946 RESID 4 (A): HA 4.228 4.228 4.021 0.207 RESID 4 (A): C 179.940 179.940 179.350 0.590 RESID 4 (A): CA 54.689 54.689 55.357 -0.668 RESID 4 (A): CB 18.025 18.025 17.905 0.120 RESID 4 (A): H 8.324 8.324 8.353 -0.029 RESID 5 (T): N 112.671 112.671 112.319 0.352 RESID 5 (T): HA 4.121 4.121 3.888 0.233 RESID 5 (T): C 176.085 176.085 176.679 -0.594 RESID 5 (T): CA 65.053 65.053 65.511 -0.458 RESID 5 (T): CB 68.989 68.989 68.578 0.411 RESID 5 (T): H 7.966 7.966 7.623 0.343 RESID 6 (R): N 122.300 122.300 121.760 0.540 RESID 6 (R): HA 4.057 4.057 3.931 0.126 RESID 6 (R): C 178.983 178.983 178.614 0.369 RESID 6 (R): CA 59.963 59.963 59.140 0.823 RESID 6 (R): CB 29.853 29.853 29.907 -0.054 RESID 6 (R): H 8.244 8.244 7.642 0.602 RESID 7 (Q): N 118.940 118.940 118.306 0.634 RESID 7 (Q): HA 4.058 4.058 4.092 -0.034 RESID 7 (Q): C 177.997 177.997 178.076 -0.079 RESID 7 (Q): CA 58.735 58.735 58.521 0.214 RESID 7 (Q): CB 28.188 28.188 28.386 -0.198 RESID 7 (Q): H 8.424 8.424 7.794 0.630 RESID 8 (A): N 122.920 122.920 122.626 0.294 RESID 8 (A): HA 4.217 4.217 4.071 0.146 RESID 8 (A): C 180.837 180.837 179.827 1.010 RESID 8 (A): CA 55.319 55.319 54.843 0.476 RESID 8 (A): CB 17.695 17.695 18.297 -0.602 RESID 8 (A): H 8.306 8.306 7.830 0.476 RESID 9 (R): N 118.721 118.721 118.492 0.229 RESID 9 (R): HA 4.050 4.050 4.116 -0.066 RESID 9 (R): C 178.843 178.843 178.160 0.683 RESID 9 (R): CA 59.721 59.721 58.796 0.925 RESID 9 (R): CB 30.168 30.168 29.988 0.180 RESID 9 (R): H 8.263 8.263 7.865 0.398 RESID 10 (R): N 120.338 120.338 118.806 1.532 RESID 10 (R): HA 4.074 4.074 4.127 -0.053 RESID 10 (R): C 179.024 179.024 178.343 0.681 RESID 10 (R): CA 59.542 59.542 59.381 0.161 RESID 10 (R): CB 29.904 29.904 29.898 0.006 RESID 10 (R): H 8.251 8.251 7.561 0.690 RESID 11 (N): N 118.863 118.863 117.831 1.032 RESID 11 (N): HA 4.543 4.543 4.436 0.107 RESID 11 (N): C 177.279 177.279 177.688 -0.409 RESID 11 (N): CA 55.979 55.979 55.823 0.156 RESID 11 (N): CB 37.983 37.983 37.750 0.233 RESID 11 (N): H 8.551 8.551 8.115 0.436 RESID 12 (R): N 120.917 120.917 121.321 -0.404 RESID 12 (R): HA 4.079 4.079 3.964 0.115 RESID 12 (R): C 178.488 178.488 178.547 -0.059 RESID 12 (R): CA 59.787 59.787 59.745 0.042 RESID 12 (R): CB 29.937 29.937 30.038 -0.101 RESID 12 (R): H 8.253 8.253 7.835 0.418 RESID 13 (R): N 119.263 119.263 118.278 0.985 RESID 13 (R): HA 4.189 4.189 4.325 -0.136 RESID 13 (R): C 178.479 178.479 179.107 -0.628 RESID 13 (R): CA 59.572 59.572 59.112 0.460 RESID 13 (R): CB 30.067 30.067 29.525 0.542 RESID 13 (R): H 8.167 8.167 8.248 -0.081 RESID 14 (R): N 119.756 119.756 120.420 -0.664 RESID 14 (R): HA 4.141 4.141 4.000 0.141 RESID 14 (R): C 178.817 178.817 178.439 0.378 RESID 14 (R): CA 59.695 59.695 59.572 0.123 RESID 14 (R): CB 29.812 29.812 30.244 -0.432 RESID 14 (R): H 8.285 8.285 7.882 0.403 RESID 15 (R): N 119.026 119.026 119.584 -0.558 RESID 15 (R): HA 4.158 4.158 3.961 0.197 RESID 15 (R): C 178.909 178.909 178.707 0.202 RESID 15 (R): CA 59.233 59.233 59.279 -0.046 RESID 15 (R): CB 29.772 29.772 29.623 0.149 RESID 15 (R): H 8.278 8.278 8.293 -0.015 RESID 16 (W): N 121.055 121.055 118.201 2.854 RESID 16 (W): HA 4.389 4.389 4.383 0.006 RESID 16 (W): C 178.621 178.621 178.843 -0.222 RESID 16 (W): CA 61.013 61.013 59.614 1.399 RESID 16 (W): CB 28.796 28.796 29.369 -0.574 RESID 16 (W): H 8.464 8.464 7.986 0.478 RESID 17 (R): N 119.474 119.474 119.087 0.387 RESID 17 (R): HA 3.910 3.910 4.247 -0.337 RESID 17 (R): C 179.120 179.120 178.725 0.395 RESID 17 (R): CA 59.627 59.627 58.384 1.243 RESID 17 (R): CB 29.907 29.907 29.841 0.066 RESID 17 (R): H 8.537 8.537 7.799 0.738 RESID 18 (E): N 119.223 119.223 118.495 0.728 RESID 18 (E): HA 4.061 4.061 4.082 -0.021 RESID 18 (E): C 179.163 179.163 178.889 0.274 RESID 18 (E): CA 59.138 59.138 58.948 0.190 RESID 18 (E): CB 29.135 29.135 29.442 -0.307 RESID 18 (E): H 8.346 8.346 7.993 0.353 RESID 19 (R): N 119.942 119.942 118.185 1.757 RESID 19 (R): HA 4.046 4.046 4.205 -0.159 RESID 19 (R): C 178.634 178.634 178.933 -0.299 RESID 19 (R): CA 59.016 59.016 58.876 0.140 RESID 19 (R): CB 29.371 29.371 30.557 -1.186 RESID 19 (R): H 8.104 8.104 7.974 0.130 RESID 20 (Q): N 118.373 118.373 119.886 -1.513 RESID 20 (Q): HA 3.892 3.892 4.144 -0.252 RESID 20 (Q): C 178.465 178.465 177.805 0.660 RESID 20 (Q): CA 58.170 58.170 58.822 -0.652 RESID 20 (Q): CB 28.113 28.113 27.772 0.341 RESID 20 (Q): H 8.044 8.044 7.813 0.231 RESID 21 (R): N 119.374 119.374 119.729 -0.355 RESID 21 (R): HA 4.034 4.034 4.034 -0.000 RESID 21 (R): C 178.423 178.423 178.443 -0.020 RESID 21 (R): CA 58.765 58.765 58.860 -0.095 RESID 21 (R): CB 29.676 29.676 29.863 -0.187 RESID 21 (R): H 8.079 8.079 7.660 0.419 RESID 22 (A): N 121.393 121.393 120.246 1.147 RESID 22 (A): HA 4.146 4.146 4.155 -0.009 RESID 22 (A): C 179.577 179.577 178.350 1.227 RESID 22 (A): CA 54.267 54.267 54.929 -0.663 RESID 22 (A): CB 17.831 17.831 18.537 -0.706 RESID 22 (A): H 8.026 8.026 7.882 0.144 RESID 23 (A): N 119.867 119.867 120.627 -0.760 RESID 23 (A): HA 4.158 4.158 4.261 -0.103 RESID 23 (A): C 178.616 178.616 179.509 -0.893 RESID 23 (A): CA 53.714 53.714 53.843 -0.129 RESID 23 (A): CB 18.045 18.045 18.850 -0.805 RESID 23 (A): H 7.938 7.938 7.657 0.281 RESID 24 (A): N 119.652 119.652 121.494 -1.842 RESID 24 (A): HA 4.291 4.291 4.136 0.155 RESID 24 (A): C 177.528 177.528 177.638 -0.110 RESID 24 (A): CA 52.706 52.706 53.568 -0.862 RESID 24 (A): CB 18.591 18.591 19.267 -0.676 RESID 24 (A): H 7.693 7.693 8.416 -0.723 RESID 25 (A): N 121.574 121.574 120.335 1.239 RESID 25 (A): HA 4.329 4.329 4.604 -0.275 RESID 25 (A): C 176.649 176.649 175.958 0.691 RESID 25 (A): CA 52.566 52.566 50.662 1.904 RESID 25 (A): CB 18.630 18.630 20.710 -2.080 RESID 25 (A): H 7.679 7.679 7.715 -0.036 N HA C CA CB H RESID 3 (M): -1.453 0.370 0.256 -0.677 -0.671 0.273 RESID 4 (A): 2.946 0.207 0.590 -0.668 0.120 -0.029 RESID 5 (T): 0.352 0.233 -0.594 -0.458 0.411 0.343 RESID 6 (R): 0.540 0.126 0.369 0.823 -0.054 0.602 RESID 7 (Q): 0.634 -0.034 -0.079 0.214 -0.198 0.630 RESID 8 (A): 0.294 0.146 1.010 0.476 -0.602 0.476 RESID 9 (R): 0.229 -0.066 0.683 0.925 0.180 0.398 RESID 10 (R): 1.532 -0.053 0.681 0.161 0.006 0.690 RESID 11 (N): 1.032 0.107 -0.409 0.156 0.233 0.436 RESID 12 (R): -0.404 0.115 -0.059 0.042 -0.101 0.418 RESID 13 (R): 0.985 -0.136 -0.628 0.460 0.542 -0.081 RESID 14 (R): -0.664 0.141 0.378 0.123 -0.432 0.403 RESID 15 (R): -0.558 0.197 0.202 -0.046 0.149 -0.015 RESID 16 (W): 2.854 0.006 -0.222 1.399 -0.574 0.478 RESID 17 (R): 0.387 -0.337 0.395 1.243 0.066 0.738 RESID 18 (E): 0.728 -0.021 0.274 0.190 -0.307 0.353 RESID 19 (R): 1.757 -0.159 -0.299 0.140 -1.186 0.130 RESID 20 (Q): -1.513 -0.252 0.660 -0.652 0.341 0.231 RESID 21 (R): -0.355 -0.000 -0.020 -0.095 -0.187 0.419 RESID 22 (A): 1.147 -0.009 1.227 -0.663 -0.706 0.144 RESID 23 (A): -0.760 -0.103 -0.893 -0.129 -0.805 0.281 RESID 24 (A): -1.842 0.155 -0.110 -0.862 -0.676 -0.723 RESID 25 (A): 1.239 -0.275 0.691 1.904 -2.080 -0.036 DATA CS_STAT_INFO N RMS: 1.289 ppm Count: 23 Average Difference: -0.396 +/- 1.254 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 24 Average Difference: -0.013 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.548 ppm Count: 24 Average Difference: -0.171 +/- 0.532 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 24 Average Difference: -0.216 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 0.662 ppm Count: 24 Average Difference: 0.313 +/- 0.596 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 23 Average Difference: -0.285 +/- 0.319 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.251 -0.012 RESID 2 (A): C 179.180 179.180 179.323 -0.143 RESID 2 (A): CA 54.532 54.532 53.710 0.822 RESID 2 (A): CB 18.397 18.397 19.453 -1.056 RESID 3 (M): N 117.814 117.814 118.076 -0.262 RESID 3 (M): HA 4.354 4.354 4.334 0.020 RESID 3 (M): C 177.926 177.926 178.168 -0.242 RESID 3 (M): CA 57.876 57.876 56.921 0.955 RESID 3 (M): CB 31.673 31.673 31.676 -0.003 RESID 3 (M): H 8.613 8.613 8.249 0.364 RESID 4 (A): N 122.603 122.603 120.486 2.117 RESID 4 (A): HA 4.228 4.228 4.226 0.002 RESID 4 (A): C 179.940 179.940 179.275 0.665 RESID 4 (A): CA 54.689 54.689 55.171 -0.482 RESID 4 (A): CB 18.025 18.025 18.105 -0.080 RESID 4 (A): H 8.324 8.324 8.320 0.004 RESID 5 (T): N 112.671 112.671 114.202 -1.531 RESID 5 (T): HA 4.121 4.121 4.035 0.086 RESID 5 (T): C 176.085 176.085 176.355 -0.270 RESID 5 (T): CA 65.053 65.053 66.658 -1.605 RESID 5 (T): CB 68.989 68.989 68.626 0.363 RESID 5 (T): H 7.966 7.966 7.436 0.529 RESID 6 (R): N 122.300 122.300 121.535 0.765 RESID 6 (R): HA 4.057 4.057 4.081 -0.024 RESID 6 (R): C 178.983 178.983 178.752 0.231 RESID 6 (R): CA 59.963 59.963 59.158 0.805 RESID 6 (R): CB 29.853 29.853 30.041 -0.188 RESID 6 (R): H 8.244 8.244 7.403 0.841 RESID 7 (Q): N 118.940 118.940 118.988 -0.048 RESID 7 (Q): HA 4.058 4.058 4.068 -0.010 RESID 7 (Q): C 177.997 177.997 177.811 0.186 RESID 7 (Q): CA 58.735 58.735 58.258 0.477 RESID 7 (Q): CB 28.188 28.188 28.229 -0.041 RESID 7 (Q): H 8.424 8.424 7.724 0.700 RESID 8 (A): N 122.920 122.920 121.859 1.061 RESID 8 (A): HA 4.217 4.217 4.030 0.187 RESID 8 (A): C 180.837 180.837 179.570 1.267 RESID 8 (A): CA 55.319 55.319 54.967 0.352 RESID 8 (A): CB 17.695 17.695 18.223 -0.528 RESID 8 (A): H 8.306 8.306 7.725 0.581 RESID 9 (R): N 118.721 118.721 117.761 0.960 RESID 9 (R): HA 4.050 4.050 3.969 0.081 RESID 9 (R): C 178.843 178.843 178.417 0.426 RESID 9 (R): CA 59.721 59.721 59.537 0.184 RESID 9 (R): CB 30.168 30.168 29.790 0.378 RESID 9 (R): H 8.263 8.263 7.855 0.408 RESID 10 (R): N 120.338 120.338 120.026 0.312 RESID 10 (R): HA 4.074 4.074 4.015 0.059 RESID 10 (R): C 179.024 179.024 178.708 0.316 RESID 10 (R): CA 59.542 59.542 59.555 -0.013 RESID 10 (R): CB 29.904 29.904 29.812 0.092 RESID 10 (R): H 8.251 8.251 7.725 0.526 RESID 11 (N): N 118.863 118.863 117.254 1.609 RESID 11 (N): HA 4.543 4.543 4.458 0.085 RESID 11 (N): C 177.279 177.279 177.786 -0.507 RESID 11 (N): CA 55.979 55.979 56.258 -0.279 RESID 11 (N): CB 37.983 37.983 38.252 -0.269 RESID 11 (N): H 8.551 8.551 7.712 0.839 RESID 12 (R): N 120.917 120.917 121.029 -0.112 RESID 12 (R): HA 4.079 4.079 3.960 0.119 RESID 12 (R): C 178.488 178.488 178.875 -0.387 RESID 12 (R): CA 59.787 59.787 59.884 -0.097 RESID 12 (R): CB 29.937 29.937 30.202 -0.265 RESID 12 (R): H 8.253 8.253 8.511 -0.258 RESID 13 (R): N 119.263 119.263 118.481 0.782 RESID 13 (R): HA 4.189 4.189 4.190 -0.001 RESID 13 (R): C 178.479 178.479 178.640 -0.161 RESID 13 (R): CA 59.572 59.572 58.685 0.886 RESID 13 (R): CB 30.067 30.067 29.922 0.145 RESID 13 (R): H 8.167 8.167 8.311 -0.144 RESID 14 (R): N 119.756 119.756 120.295 -0.539 RESID 14 (R): HA 4.141 4.141 3.972 0.169 RESID 14 (R): C 178.817 178.817 178.716 0.101 RESID 14 (R): CA 59.695 59.695 59.864 -0.169 RESID 14 (R): CB 29.812 29.812 30.054 -0.242 RESID 14 (R): H 8.285 8.285 7.986 0.299 RESID 15 (R): N 119.026 119.026 118.682 0.344 RESID 15 (R): HA 4.158 4.158 4.120 0.038 RESID 15 (R): C 178.909 178.909 178.670 0.239 RESID 15 (R): CA 59.233 59.233 59.224 0.009 RESID 15 (R): CB 29.772 29.772 29.558 0.214 RESID 15 (R): H 8.278 8.278 7.773 0.505 RESID 16 (W): N 121.055 121.055 120.068 0.987 RESID 16 (W): HA 4.389 4.389 4.405 -0.016 RESID 16 (W): C 178.621 178.621 178.150 0.471 RESID 16 (W): CA 61.013 61.013 60.646 0.367 RESID 16 (W): CB 28.796 28.796 29.241 -0.445 RESID 16 (W): H 8.464 8.464 7.702 0.762 RESID 17 (R): N 119.474 119.474 118.897 0.577 RESID 17 (R): HA 3.910 3.910 3.859 0.051 RESID 17 (R): C 179.120 179.120 178.514 0.606 RESID 17 (R): CA 59.627 59.627 58.985 0.642 RESID 17 (R): CB 29.907 29.907 29.786 0.121 RESID 17 (R): H 8.537 8.537 7.674 0.863 RESID 18 (E): N 119.223 119.223 118.148 1.075 RESID 18 (E): HA 4.061 4.061 4.062 -0.001 RESID 18 (E): C 179.163 179.163 179.469 -0.306 RESID 18 (E): CA 59.138 59.138 58.942 0.196 RESID 18 (E): CB 29.135 29.135 29.505 -0.369 RESID 18 (E): H 8.346 8.346 7.742 0.604 RESID 19 (R): N 119.942 119.942 119.166 0.776 RESID 19 (R): HA 4.046 4.046 4.187 -0.141 RESID 19 (R): C 178.634 178.634 178.311 0.323 RESID 19 (R): CA 59.016 59.016 58.498 0.518 RESID 19 (R): CB 29.371 29.371 30.346 -0.975 RESID 19 (R): H 8.104 8.104 8.318 -0.214 RESID 20 (Q): N 118.373 118.373 119.251 -0.878 RESID 20 (Q): HA 3.892 3.892 3.930 -0.038 RESID 20 (Q): C 178.465 178.465 177.339 1.126 RESID 20 (Q): CA 58.170 58.170 58.724 -0.554 RESID 20 (Q): CB 28.113 28.113 28.192 -0.079 RESID 20 (Q): H 8.044 8.044 7.690 0.354 RESID 21 (R): N 119.374 119.374 119.681 -0.307 RESID 21 (R): HA 4.034 4.034 3.964 0.070 RESID 21 (R): C 178.423 178.423 178.359 0.064 RESID 21 (R): CA 58.765 58.765 58.986 -0.221 RESID 21 (R): CB 29.676 29.676 29.962 -0.285 RESID 21 (R): H 8.079 8.079 7.493 0.586 RESID 22 (A): N 121.393 121.393 120.276 1.117 RESID 22 (A): HA 4.146 4.146 4.127 0.019 RESID 22 (A): C 179.577 179.577 178.219 1.358 RESID 22 (A): CA 54.267 54.267 54.858 -0.592 RESID 22 (A): CB 17.831 17.831 18.487 -0.656 RESID 22 (A): H 8.026 8.026 7.713 0.313 RESID 23 (A): N 119.867 119.867 120.507 -0.640 RESID 23 (A): HA 4.158 4.158 4.285 -0.127 RESID 23 (A): C 178.616 178.616 179.201 -0.585 RESID 23 (A): CA 53.714 53.714 53.998 -0.284 RESID 23 (A): CB 18.045 18.045 18.616 -0.571 RESID 23 (A): H 7.938 7.938 7.489 0.449 RESID 24 (A): N 119.652 119.652 120.110 -0.458 RESID 24 (A): HA 4.291 4.291 4.117 0.174 RESID 24 (A): C 177.528 177.528 177.786 -0.258 RESID 24 (A): CA 52.706 52.706 53.904 -1.198 RESID 24 (A): CB 18.591 18.591 19.120 -0.529 RESID 24 (A): H 7.693 7.693 8.236 -0.543 RESID 25 (A): N 121.574 121.574 120.735 0.839 RESID 25 (A): HA 4.329 4.329 4.530 -0.201 RESID 25 (A): C 176.649 176.649 176.009 0.640 RESID 25 (A): CA 52.566 52.566 50.840 1.726 RESID 25 (A): CB 18.630 18.630 20.047 -1.417 RESID 25 (A): H 7.679 7.679 7.718 -0.039 N HA C CA CB H RESID 3 (M): -0.262 0.020 -0.242 0.955 -0.003 0.364 RESID 4 (A): 2.117 0.002 0.665 -0.482 -0.080 0.004 RESID 5 (T): -1.531 0.086 -0.270 -1.605 0.363 0.529 RESID 6 (R): 0.765 -0.024 0.231 0.805 -0.188 0.841 RESID 7 (Q): -0.048 -0.010 0.186 0.477 -0.041 0.700 RESID 8 (A): 1.061 0.187 1.267 0.352 -0.528 0.581 RESID 9 (R): 0.960 0.081 0.426 0.184 0.378 0.408 RESID 10 (R): 0.312 0.059 0.316 -0.013 0.092 0.526 RESID 11 (N): 1.609 0.085 -0.507 -0.279 -0.269 0.839 RESID 12 (R): -0.112 0.119 -0.387 -0.097 -0.265 -0.258 RESID 13 (R): 0.782 -0.001 -0.161 0.886 0.145 -0.144 RESID 14 (R): -0.539 0.169 0.101 -0.169 -0.242 0.299 RESID 15 (R): 0.344 0.038 0.239 0.009 0.214 0.505 RESID 16 (W): 0.987 -0.016 0.471 0.367 -0.445 0.762 RESID 17 (R): 0.577 0.051 0.606 0.642 0.121 0.863 RESID 18 (E): 1.075 -0.001 -0.306 0.196 -0.369 0.604 RESID 19 (R): 0.776 -0.141 0.323 0.518 -0.975 -0.214 RESID 20 (Q): -0.878 -0.038 1.126 -0.554 -0.079 0.354 RESID 21 (R): -0.307 0.070 0.064 -0.221 -0.285 0.586 RESID 22 (A): 1.117 0.019 1.358 -0.592 -0.656 0.313 RESID 23 (A): -0.640 -0.127 -0.585 -0.284 -0.571 0.449 RESID 24 (A): -0.458 0.174 -0.258 -1.198 -0.529 -0.543 RESID 25 (A): 0.839 -0.201 0.640 1.726 -1.417 -0.039 DATA CS_STAT_INFO N RMS: 0.927 ppm Count: 23 Average Difference: -0.372 +/- 0.868 ppm DATA CS_STAT_INFO HA RMS: 0.096 ppm Count: 24 Average Difference: -0.025 +/- 0.095 ppm DATA CS_STAT_INFO C RMS: 0.570 ppm Count: 24 Average Difference: -0.215 +/- 0.539 ppm DATA CS_STAT_INFO CA RMS: 0.718 ppm Count: 24 Average Difference: -0.102 +/- 0.726 ppm DATA CS_STAT_INFO CB RMS: 0.517 ppm Count: 24 Average Difference: 0.279 +/- 0.445 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 23 Average Difference: -0.362 +/- 0.388 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.312 -0.073 RESID 2 (A): C 179.180 179.180 179.277 -0.097 RESID 2 (A): CA 54.532 54.532 53.241 1.291 RESID 2 (A): CB 18.397 18.397 19.295 -0.898 RESID 3 (M): N 117.814 117.814 118.530 -0.716 RESID 3 (M): HA 4.354 4.354 4.249 0.105 RESID 3 (M): C 177.926 177.926 178.000 -0.074 RESID 3 (M): CA 57.876 57.876 57.878 -0.002 RESID 3 (M): CB 31.673 31.673 32.267 -0.594 RESID 3 (M): H 8.613 8.613 8.249 0.364 RESID 4 (A): N 122.603 122.603 121.358 1.245 RESID 4 (A): HA 4.228 4.228 4.181 0.047 RESID 4 (A): C 179.940 179.940 179.446 0.494 RESID 4 (A): CA 54.689 54.689 55.067 -0.378 RESID 4 (A): CB 18.025 18.025 18.132 -0.107 RESID 4 (A): H 8.324 8.324 8.283 0.041 RESID 5 (T): N 112.671 112.671 115.341 -2.670 RESID 5 (T): HA 4.121 4.121 3.867 0.254 RESID 5 (T): C 176.085 176.085 176.592 -0.507 RESID 5 (T): CA 65.053 65.053 66.990 -1.937 RESID 5 (T): CB 68.989 68.989 68.553 0.436 RESID 5 (T): H 7.966 7.966 7.663 0.303 RESID 6 (R): N 122.300 122.300 121.089 1.211 RESID 6 (R): HA 4.057 4.057 3.954 0.103 RESID 6 (R): C 178.983 178.983 178.780 0.203 RESID 6 (R): CA 59.963 59.963 59.328 0.635 RESID 6 (R): CB 29.853 29.853 30.191 -0.338 RESID 6 (R): H 8.244 8.244 7.496 0.748 RESID 7 (Q): N 118.940 118.940 119.234 -0.294 RESID 7 (Q): HA 4.058 4.058 4.042 0.016 RESID 7 (Q): C 177.997 177.997 177.990 0.007 RESID 7 (Q): CA 58.735 58.735 58.548 0.187 RESID 7 (Q): CB 28.188 28.188 28.279 -0.091 RESID 7 (Q): H 8.424 8.424 7.729 0.695 RESID 8 (A): N 122.920 122.920 122.150 0.770 RESID 8 (A): HA 4.217 4.217 4.024 0.193 RESID 8 (A): C 180.837 180.837 179.764 1.073 RESID 8 (A): CA 55.319 55.319 54.996 0.323 RESID 8 (A): CB 17.695 17.695 18.195 -0.500 RESID 8 (A): H 8.306 8.306 8.170 0.136 RESID 9 (R): N 118.721 118.721 117.952 0.769 RESID 9 (R): HA 4.050 4.050 4.075 -0.025 RESID 9 (R): C 178.843 178.843 178.877 -0.034 RESID 9 (R): CA 59.721 59.721 58.785 0.936 RESID 9 (R): CB 30.168 30.168 29.672 0.496 RESID 9 (R): H 8.263 8.263 8.106 0.157 RESID 10 (R): N 120.338 120.338 119.385 0.953 RESID 10 (R): HA 4.074 4.074 4.113 -0.039 RESID 10 (R): C 179.024 179.024 178.880 0.144 RESID 10 (R): CA 59.542 59.542 59.380 0.162 RESID 10 (R): CB 29.904 29.904 29.798 0.106 RESID 10 (R): H 8.251 8.251 7.783 0.468 RESID 11 (N): N 118.863 118.863 118.019 0.844 RESID 11 (N): HA 4.543 4.543 4.631 -0.088 RESID 11 (N): C 177.279 177.279 177.716 -0.437 RESID 11 (N): CA 55.979 55.979 55.497 0.482 RESID 11 (N): CB 37.983 37.983 38.006 -0.023 RESID 11 (N): H 8.551 8.551 8.248 0.303 RESID 12 (R): N 120.917 120.917 121.489 -0.572 RESID 12 (R): HA 4.079 4.079 4.185 -0.106 RESID 12 (R): C 178.488 178.488 178.643 -0.155 RESID 12 (R): CA 59.787 59.787 59.568 0.219 RESID 12 (R): CB 29.937 29.937 30.364 -0.427 RESID 12 (R): H 8.253 8.253 7.929 0.324 RESID 13 (R): N 119.263 119.263 118.286 0.977 RESID 13 (R): HA 4.189 4.189 4.225 -0.036 RESID 13 (R): C 178.479 178.479 178.922 -0.443 RESID 13 (R): CA 59.572 59.572 57.803 1.769 RESID 13 (R): CB 30.067 30.067 29.878 0.189 RESID 13 (R): H 8.167 8.167 8.206 -0.039 RESID 14 (R): N 119.756 119.756 119.282 0.474 RESID 14 (R): HA 4.141 4.141 4.241 -0.100 RESID 14 (R): C 178.817 178.817 178.251 0.566 RESID 14 (R): CA 59.695 59.695 58.836 0.859 RESID 14 (R): CB 29.812 29.812 30.100 -0.288 RESID 14 (R): H 8.285 8.285 7.884 0.401 RESID 15 (R): N 119.026 119.026 120.510 -1.484 RESID 15 (R): HA 4.158 4.158 4.079 0.079 RESID 15 (R): C 178.909 178.909 178.165 0.744 RESID 15 (R): CA 59.233 59.233 59.723 -0.490 RESID 15 (R): CB 29.772 29.772 29.939 -0.167 RESID 15 (R): H 8.278 8.278 7.706 0.572 RESID 16 (W): N 121.055 121.055 118.128 2.927 RESID 16 (W): HA 4.389 4.389 4.440 -0.051 RESID 16 (W): C 178.621 178.621 177.484 1.137 RESID 16 (W): CA 61.013 61.013 59.231 1.782 RESID 16 (W): CB 28.796 28.796 29.479 -0.683 RESID 16 (W): H 8.464 8.464 7.917 0.547 RESID 17 (R): N 119.474 119.474 120.068 -0.594 RESID 17 (R): HA 3.910 3.910 3.899 0.011 RESID 17 (R): C 179.120 179.120 177.986 1.134 RESID 17 (R): CA 59.627 59.627 58.810 0.817 RESID 17 (R): CB 29.907 29.907 30.027 -0.120 RESID 17 (R): H 8.537 8.537 7.762 0.775 RESID 18 (E): N 119.223 119.223 118.822 0.401 RESID 18 (E): HA 4.061 4.061 3.930 0.131 RESID 18 (E): C 179.163 179.163 178.965 0.198 RESID 18 (E): CA 59.138 59.138 59.118 0.020 RESID 18 (E): CB 29.135 29.135 28.873 0.262 RESID 18 (E): H 8.346 8.346 8.414 -0.068 RESID 19 (R): N 119.942 119.942 118.967 0.975 RESID 19 (R): HA 4.046 4.046 4.018 0.028 RESID 19 (R): C 178.634 178.634 178.908 -0.274 RESID 19 (R): CA 59.016 59.016 58.275 0.741 RESID 19 (R): CB 29.371 29.371 29.849 -0.478 RESID 19 (R): H 8.104 8.104 8.027 0.077 RESID 20 (Q): N 118.373 118.373 118.668 -0.295 RESID 20 (Q): HA 3.892 3.892 3.984 -0.092 RESID 20 (Q): C 178.465 178.465 177.582 0.883 RESID 20 (Q): CA 58.170 58.170 57.978 0.192 RESID 20 (Q): CB 28.113 28.113 28.338 -0.225 RESID 20 (Q): H 8.044 8.044 7.559 0.485 RESID 21 (R): N 119.374 119.374 119.842 -0.468 RESID 21 (R): HA 4.034 4.034 3.954 0.080 RESID 21 (R): C 178.423 178.423 178.212 0.211 RESID 21 (R): CA 58.765 58.765 59.295 -0.530 RESID 21 (R): CB 29.676 29.676 30.082 -0.406 RESID 21 (R): H 8.079 8.079 7.718 0.361 RESID 22 (A): N 121.393 121.393 120.130 1.263 RESID 22 (A): HA 4.146 4.146 4.116 0.030 RESID 22 (A): C 179.577 179.577 178.273 1.304 RESID 22 (A): CA 54.267 54.267 54.788 -0.521 RESID 22 (A): CB 17.831 17.831 18.447 -0.616 RESID 22 (A): H 8.026 8.026 7.473 0.553 RESID 23 (A): N 119.867 119.867 120.411 -0.544 RESID 23 (A): HA 4.158 4.158 4.226 -0.068 RESID 23 (A): C 178.616 178.616 179.399 -0.783 RESID 23 (A): CA 53.714 53.714 54.200 -0.486 RESID 23 (A): CB 18.045 18.045 18.691 -0.645 RESID 23 (A): H 7.938 7.938 7.582 0.356 RESID 24 (A): N 119.652 119.652 120.429 -0.777 RESID 24 (A): HA 4.291 4.291 4.135 0.156 RESID 24 (A): C 177.528 177.528 177.585 -0.057 RESID 24 (A): CA 52.706 52.706 54.119 -1.413 RESID 24 (A): CB 18.591 18.591 19.005 -0.414 RESID 24 (A): H 7.693 7.693 8.433 -0.740 RESID 25 (A): N 121.574 121.574 120.784 0.790 RESID 25 (A): HA 4.329 4.329 4.575 -0.246 RESID 25 (A): C 176.649 176.649 175.628 1.021 RESID 25 (A): CA 52.566 52.566 50.921 1.645 RESID 25 (A): CB 18.630 18.630 20.204 -1.574 RESID 25 (A): H 7.679 7.679 7.717 -0.038 N HA C CA CB H RESID 3 (M): -0.716 0.105 -0.074 -0.002 -0.594 0.364 RESID 4 (A): 1.245 0.047 0.494 -0.378 -0.107 0.041 RESID 5 (T): -2.670 0.254 -0.507 -1.937 0.436 0.303 RESID 6 (R): 1.211 0.103 0.203 0.635 -0.338 0.748 RESID 7 (Q): -0.294 0.016 0.007 0.187 -0.091 0.695 RESID 8 (A): 0.770 0.193 1.073 0.323 -0.500 0.136 RESID 9 (R): 0.769 -0.025 -0.034 0.936 0.496 0.157 RESID 10 (R): 0.953 -0.039 0.144 0.162 0.106 0.468 RESID 11 (N): 0.844 -0.088 -0.437 0.482 -0.023 0.303 RESID 12 (R): -0.572 -0.106 -0.155 0.219 -0.427 0.324 RESID 13 (R): 0.977 -0.036 -0.443 1.769 0.189 -0.039 RESID 14 (R): 0.474 -0.100 0.566 0.859 -0.288 0.401 RESID 15 (R): -1.484 0.079 0.744 -0.490 -0.167 0.572 RESID 16 (W): 2.927 -0.051 1.137 1.782 -0.683 0.547 RESID 17 (R): -0.594 0.011 1.134 0.817 -0.120 0.775 RESID 18 (E): 0.401 0.131 0.198 0.020 0.262 -0.068 RESID 19 (R): 0.975 0.028 -0.274 0.741 -0.478 0.077 RESID 20 (Q): -0.295 -0.092 0.883 0.192 -0.225 0.485 RESID 21 (R): -0.468 0.080 0.211 -0.530 -0.406 0.361 RESID 22 (A): 1.263 0.030 1.304 -0.521 -0.616 0.553 RESID 23 (A): -0.544 -0.068 -0.783 -0.486 -0.645 0.356 RESID 24 (A): -0.777 0.156 -0.057 -1.413 -0.414 -0.740 RESID 25 (A): 0.790 -0.246 1.021 1.645 -1.574 -0.038 DATA CS_STAT_INFO N RMS: 1.156 ppm Count: 23 Average Difference: -0.225 +/- 1.159 ppm DATA CS_STAT_INFO HA RMS: 0.111 ppm Count: 24 Average Difference: -0.013 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.642 ppm Count: 24 Average Difference: -0.261 +/- 0.599 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 24 Average Difference: -0.263 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.531 ppm Count: 24 Average Difference: 0.296 +/- 0.450 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 23 Average Difference: -0.295 +/- 0.335 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.231 0.008 RESID 2 (A): C 179.180 179.180 179.237 -0.057 RESID 2 (A): CA 54.532 54.532 54.286 0.246 RESID 2 (A): CB 18.397 18.397 18.888 -0.491 RESID 3 (M): N 117.814 117.814 118.012 -0.198 RESID 3 (M): HA 4.354 4.354 4.408 -0.054 RESID 3 (M): C 177.926 177.926 178.398 -0.472 RESID 3 (M): CA 57.876 57.876 57.064 0.812 RESID 3 (M): CB 31.673 31.673 32.229 -0.556 RESID 3 (M): H 8.613 8.613 7.976 0.637 RESID 4 (A): N 122.603 122.603 121.934 0.669 RESID 4 (A): HA 4.228 4.228 4.046 0.182 RESID 4 (A): C 179.940 179.940 179.392 0.548 RESID 4 (A): CA 54.689 54.689 55.058 -0.369 RESID 4 (A): CB 18.025 18.025 17.905 0.120 RESID 4 (A): H 8.324 8.324 8.379 -0.055 RESID 5 (T): N 112.671 112.671 114.041 -1.370 RESID 5 (T): HA 4.121 4.121 3.955 0.166 RESID 5 (T): C 176.085 176.085 176.435 -0.350 RESID 5 (T): CA 65.053 65.053 66.674 -1.621 RESID 5 (T): CB 68.989 68.989 68.511 0.478 RESID 5 (T): H 7.966 7.966 7.772 0.194 RESID 6 (R): N 122.300 122.300 121.352 0.948 RESID 6 (R): HA 4.057 4.057 4.074 -0.017 RESID 6 (R): C 178.983 178.983 178.617 0.366 RESID 6 (R): CA 59.963 59.963 59.183 0.780 RESID 6 (R): CB 29.853 29.853 30.177 -0.324 RESID 6 (R): H 8.244 8.244 8.129 0.115 RESID 7 (Q): N 118.940 118.940 119.299 -0.359 RESID 7 (Q): HA 4.058 4.058 4.087 -0.029 RESID 7 (Q): C 177.997 177.997 177.872 0.125 RESID 7 (Q): CA 58.735 58.735 58.184 0.551 RESID 7 (Q): CB 28.188 28.188 28.082 0.106 RESID 7 (Q): H 8.424 8.424 7.771 0.653 RESID 8 (A): N 122.920 122.920 122.203 0.717 RESID 8 (A): HA 4.217 4.217 3.966 0.251 RESID 8 (A): C 180.837 180.837 179.750 1.087 RESID 8 (A): CA 55.319 55.319 54.974 0.345 RESID 8 (A): CB 17.695 17.695 18.218 -0.523 RESID 8 (A): H 8.306 8.306 8.001 0.305 RESID 9 (R): N 118.721 118.721 118.145 0.576 RESID 9 (R): HA 4.050 4.050 4.037 0.013 RESID 9 (R): C 178.843 178.843 179.069 -0.226 RESID 9 (R): CA 59.721 59.721 59.584 0.137 RESID 9 (R): CB 30.168 30.168 29.675 0.493 RESID 9 (R): H 8.263 8.263 7.888 0.375 RESID 10 (R): N 120.338 120.338 119.334 1.004 RESID 10 (R): HA 4.074 4.074 4.059 0.015 RESID 10 (R): C 179.024 179.024 178.748 0.276 RESID 10 (R): CA 59.542 59.542 59.162 0.380 RESID 10 (R): CB 29.904 29.904 29.715 0.188 RESID 10 (R): H 8.251 8.251 7.719 0.532 RESID 11 (N): N 118.863 118.863 118.621 0.242 RESID 11 (N): HA 4.543 4.543 4.471 0.072 RESID 11 (N): C 177.279 177.279 177.734 -0.455 RESID 11 (N): CA 55.979 55.979 56.092 -0.113 RESID 11 (N): CB 37.983 37.983 38.097 -0.114 RESID 11 (N): H 8.551 8.551 8.368 0.183 RESID 12 (R): N 120.917 120.917 120.214 0.703 RESID 12 (R): HA 4.079 4.079 4.068 0.011 RESID 12 (R): C 178.488 178.488 178.428 0.060 RESID 12 (R): CA 59.787 59.787 58.831 0.956 RESID 12 (R): CB 29.937 29.937 30.077 -0.140 RESID 12 (R): H 8.253 8.253 8.315 -0.062 RESID 13 (R): N 119.263 119.263 118.277 0.986 RESID 13 (R): HA 4.189 4.189 4.264 -0.075 RESID 13 (R): C 178.479 178.479 178.917 -0.438 RESID 13 (R): CA 59.572 59.572 58.270 1.302 RESID 13 (R): CB 30.067 30.067 29.725 0.342 RESID 13 (R): H 8.167 8.167 7.541 0.626 RESID 14 (R): N 119.756 119.756 120.375 -0.619 RESID 14 (R): HA 4.141 4.141 4.048 0.093 RESID 14 (R): C 178.817 178.817 178.155 0.662 RESID 14 (R): CA 59.695 59.695 59.429 0.266 RESID 14 (R): CB 29.812 29.812 30.065 -0.253 RESID 14 (R): H 8.285 8.285 8.166 0.119 RESID 15 (R): N 119.026 119.026 120.602 -1.576 RESID 15 (R): HA 4.158 4.158 3.968 0.190 RESID 15 (R): C 178.909 178.909 178.351 0.558 RESID 15 (R): CA 59.233 59.233 59.455 -0.222 RESID 15 (R): CB 29.772 29.772 29.480 0.291 RESID 15 (R): H 8.278 8.278 7.772 0.506 RESID 16 (W): N 121.055 121.055 118.645 2.410 RESID 16 (W): HA 4.389 4.389 4.395 -0.006 RESID 16 (W): C 178.621 178.621 178.917 -0.296 RESID 16 (W): CA 61.013 61.013 59.937 1.076 RESID 16 (W): CB 28.796 28.796 29.318 -0.522 RESID 16 (W): H 8.464 8.464 7.584 0.880 RESID 17 (R): N 119.474 119.474 118.947 0.527 RESID 17 (R): HA 3.910 3.910 4.101 -0.191 RESID 17 (R): C 179.120 179.120 178.867 0.253 RESID 17 (R): CA 59.627 59.627 58.977 0.650 RESID 17 (R): CB 29.907 29.907 29.823 0.084 RESID 17 (R): H 8.537 8.537 7.572 0.965 RESID 18 (E): N 119.223 119.223 118.590 0.633 RESID 18 (E): HA 4.061 4.061 4.150 -0.089 RESID 18 (E): C 179.163 179.163 179.059 0.104 RESID 18 (E): CA 59.138 59.138 58.319 0.819 RESID 18 (E): CB 29.135 29.135 29.283 -0.148 RESID 18 (E): H 8.346 8.346 8.325 0.021 RESID 19 (R): N 119.942 119.942 119.615 0.327 RESID 19 (R): HA 4.046 4.046 4.040 0.006 RESID 19 (R): C 178.634 178.634 178.660 -0.026 RESID 19 (R): CA 59.016 59.016 58.236 0.780 RESID 19 (R): CB 29.371 29.371 30.016 -0.645 RESID 19 (R): H 8.104 8.104 8.008 0.096 RESID 20 (Q): N 118.373 118.373 118.084 0.289 RESID 20 (Q): HA 3.892 3.892 4.247 -0.355 RESID 20 (Q): C 178.465 178.465 177.907 0.558 RESID 20 (Q): CA 58.170 58.170 58.401 -0.231 RESID 20 (Q): CB 28.113 28.113 28.632 -0.519 RESID 20 (Q): H 8.044 8.044 7.659 0.385 RESID 21 (R): N 119.374 119.374 119.490 -0.116 RESID 21 (R): HA 4.034 4.034 4.020 0.014 RESID 21 (R): C 178.423 178.423 178.087 0.336 RESID 21 (R): CA 58.765 58.765 59.199 -0.434 RESID 21 (R): CB 29.676 29.676 29.844 -0.168 RESID 21 (R): H 8.079 8.079 7.684 0.395 RESID 22 (A): N 121.393 121.393 120.115 1.278 RESID 22 (A): HA 4.146 4.146 4.130 0.016 RESID 22 (A): C 179.577 179.577 178.324 1.253 RESID 22 (A): CA 54.267 54.267 54.870 -0.603 RESID 22 (A): CB 17.831 17.831 18.468 -0.637 RESID 22 (A): H 8.026 8.026 7.621 0.405 RESID 23 (A): N 119.867 119.867 120.528 -0.661 RESID 23 (A): HA 4.158 4.158 4.260 -0.102 RESID 23 (A): C 178.616 178.616 179.534 -0.918 RESID 23 (A): CA 53.714 53.714 53.788 -0.074 RESID 23 (A): CB 18.045 18.045 18.838 -0.793 RESID 23 (A): H 7.938 7.938 7.630 0.308 RESID 24 (A): N 119.652 119.652 121.632 -1.980 RESID 24 (A): HA 4.291 4.291 4.122 0.169 RESID 24 (A): C 177.528 177.528 177.661 -0.133 RESID 24 (A): CA 52.706 52.706 53.656 -0.950 RESID 24 (A): CB 18.591 18.591 19.256 -0.665 RESID 24 (A): H 7.693 7.693 8.415 -0.722 RESID 25 (A): N 121.574 121.574 120.513 1.061 RESID 25 (A): HA 4.329 4.329 4.590 -0.261 RESID 25 (A): C 176.649 176.649 176.019 0.630 RESID 25 (A): CA 52.566 52.566 50.668 1.898 RESID 25 (A): CB 18.630 18.630 20.522 -1.892 RESID 25 (A): H 7.679 7.679 7.729 -0.050 N HA C CA CB H RESID 3 (M): -0.198 -0.054 -0.472 0.812 -0.556 0.637 RESID 4 (A): 0.669 0.182 0.548 -0.369 0.120 -0.055 RESID 5 (T): -1.370 0.166 -0.350 -1.621 0.478 0.194 RESID 6 (R): 0.948 -0.017 0.366 0.780 -0.324 0.115 RESID 7 (Q): -0.359 -0.029 0.125 0.551 0.106 0.653 RESID 8 (A): 0.717 0.251 1.087 0.345 -0.523 0.305 RESID 9 (R): 0.576 0.013 -0.226 0.137 0.493 0.375 RESID 10 (R): 1.004 0.015 0.276 0.380 0.188 0.532 RESID 11 (N): 0.242 0.072 -0.455 -0.113 -0.114 0.183 RESID 12 (R): 0.703 0.011 0.060 0.956 -0.140 -0.062 RESID 13 (R): 0.986 -0.075 -0.438 1.302 0.342 0.626 RESID 14 (R): -0.619 0.093 0.662 0.266 -0.253 0.119 RESID 15 (R): -1.576 0.190 0.558 -0.222 0.291 0.506 RESID 16 (W): 2.410 -0.006 -0.296 1.076 -0.522 0.880 RESID 17 (R): 0.527 -0.191 0.253 0.650 0.084 0.965 RESID 18 (E): 0.633 -0.089 0.104 0.819 -0.148 0.021 RESID 19 (R): 0.327 0.006 -0.026 0.780 -0.645 0.096 RESID 20 (Q): 0.289 -0.355 0.558 -0.231 -0.519 0.385 RESID 21 (R): -0.116 0.014 0.336 -0.434 -0.168 0.395 RESID 22 (A): 1.278 0.016 1.253 -0.603 -0.637 0.405 RESID 23 (A): -0.661 -0.102 -0.918 -0.074 -0.793 0.308 RESID 24 (A): -1.980 0.169 -0.133 -0.950 -0.665 -0.722 RESID 25 (A): 1.061 -0.261 0.630 1.898 -1.892 -0.050 DATA CS_STAT_INFO N RMS: 1.010 ppm Count: 23 Average Difference: -0.239 +/- 1.003 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 24 Average Difference: -0.001 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.527 ppm Count: 24 Average Difference: -0.144 +/- 0.518 ppm DATA CS_STAT_INFO CA RMS: 0.801 ppm Count: 24 Average Difference: -0.266 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.571 ppm Count: 24 Average Difference: 0.262 +/- 0.519 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 23 Average Difference: -0.296 +/- 0.362 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.285 -0.046 RESID 2 (A): C 179.180 179.180 179.229 -0.049 RESID 2 (A): CA 54.532 54.532 53.580 0.952 RESID 2 (A): CB 18.397 18.397 19.532 -1.135 RESID 3 (M): N 117.814 117.814 117.106 0.708 RESID 3 (M): HA 4.354 4.354 4.329 0.025 RESID 3 (M): C 177.926 177.926 177.393 0.533 RESID 3 (M): CA 57.876 57.876 57.841 0.035 RESID 3 (M): CB 31.673 31.673 32.013 -0.340 RESID 3 (M): H 8.613 8.613 8.221 0.392 RESID 4 (A): N 122.603 122.603 122.101 0.502 RESID 4 (A): HA 4.228 4.228 4.072 0.156 RESID 4 (A): C 179.940 179.940 179.381 0.559 RESID 4 (A): CA 54.689 54.689 55.407 -0.718 RESID 4 (A): CB 18.025 18.025 17.847 0.178 RESID 4 (A): H 8.324 8.324 8.491 -0.167 RESID 5 (T): N 112.671 112.671 112.103 0.568 RESID 5 (T): HA 4.121 4.121 3.993 0.128 RESID 5 (T): C 176.085 176.085 176.665 -0.580 RESID 5 (T): CA 65.053 65.053 65.483 -0.430 RESID 5 (T): CB 68.989 68.989 68.418 0.571 RESID 5 (T): H 7.966 7.966 7.580 0.386 RESID 6 (R): N 122.300 122.300 122.038 0.262 RESID 6 (R): HA 4.057 4.057 3.919 0.138 RESID 6 (R): C 178.983 178.983 178.920 0.063 RESID 6 (R): CA 59.963 59.963 59.525 0.438 RESID 6 (R): CB 29.853 29.853 30.098 -0.245 RESID 6 (R): H 8.244 8.244 7.505 0.739 RESID 7 (Q): N 118.940 118.940 119.117 -0.177 RESID 7 (Q): HA 4.058 4.058 4.071 -0.013 RESID 7 (Q): C 177.997 177.997 177.703 0.294 RESID 7 (Q): CA 58.735 58.735 58.570 0.165 RESID 7 (Q): CB 28.188 28.188 28.603 -0.415 RESID 7 (Q): H 8.424 8.424 7.999 0.425 RESID 8 (A): N 122.920 122.920 121.288 1.632 RESID 8 (A): HA 4.217 4.217 4.064 0.153 RESID 8 (A): C 180.837 180.837 179.578 1.259 RESID 8 (A): CA 55.319 55.319 54.796 0.523 RESID 8 (A): CB 17.695 17.695 18.365 -0.670 RESID 8 (A): H 8.306 8.306 7.685 0.621 RESID 9 (R): N 118.721 118.721 117.568 1.153 RESID 9 (R): HA 4.050 4.050 4.200 -0.150 RESID 9 (R): C 178.843 178.843 178.478 0.365 RESID 9 (R): CA 59.721 59.721 57.813 1.908 RESID 9 (R): CB 30.168 30.168 30.183 -0.015 RESID 9 (R): H 8.263 8.263 7.758 0.505 RESID 10 (R): N 120.338 120.338 119.129 1.209 RESID 10 (R): HA 4.074 4.074 3.982 0.092 RESID 10 (R): C 179.024 179.024 178.614 0.410 RESID 10 (R): CA 59.542 59.542 59.743 -0.201 RESID 10 (R): CB 29.904 29.904 29.995 -0.091 RESID 10 (R): H 8.251 8.251 7.711 0.540 RESID 11 (N): N 118.863 118.863 115.047 3.816 RESID 11 (N): HA 4.543 4.543 4.649 -0.106 RESID 11 (N): C 177.279 177.279 176.736 0.543 RESID 11 (N): CA 55.979 55.979 55.152 0.827 RESID 11 (N): CB 37.983 37.983 38.135 -0.152 RESID 11 (N): H 8.551 8.551 7.924 0.627 RESID 12 (R): N 120.917 120.917 121.445 -0.528 RESID 12 (R): HA 4.079 4.079 4.108 -0.029 RESID 12 (R): C 178.488 178.488 177.821 0.667 RESID 12 (R): CA 59.787 59.787 58.382 1.405 RESID 12 (R): CB 29.937 29.937 30.389 -0.452 RESID 12 (R): H 8.253 8.253 7.734 0.519 RESID 13 (R): N 119.263 119.263 117.170 2.093 RESID 13 (R): HA 4.189 4.189 4.366 -0.177 RESID 13 (R): C 178.479 178.479 178.405 0.074 RESID 13 (R): CA 59.572 59.572 58.106 1.466 RESID 13 (R): CB 30.067 30.067 29.703 0.364 RESID 13 (R): H 8.167 8.167 8.345 -0.178 RESID 14 (R): N 119.756 119.756 120.008 -0.252 RESID 14 (R): HA 4.141 4.141 4.252 -0.111 RESID 14 (R): C 178.817 178.817 177.992 0.825 RESID 14 (R): CA 59.695 59.695 57.679 2.015 RESID 14 (R): CB 29.812 29.812 29.906 -0.094 RESID 14 (R): H 8.285 8.285 7.705 0.580 RESID 15 (R): N 119.026 119.026 120.362 -1.336 RESID 15 (R): HA 4.158 4.158 3.928 0.230 RESID 15 (R): C 178.909 178.909 178.640 0.269 RESID 15 (R): CA 59.233 59.233 59.621 -0.388 RESID 15 (R): CB 29.772 29.772 29.756 0.016 RESID 15 (R): H 8.278 8.278 7.521 0.757 RESID 16 (W): N 121.055 121.055 117.863 3.192 RESID 16 (W): HA 4.389 4.389 4.396 -0.007 RESID 16 (W): C 178.621 178.621 178.425 0.196 RESID 16 (W): CA 61.013 61.013 59.019 1.994 RESID 16 (W): CB 28.796 28.796 29.371 -0.575 RESID 16 (W): H 8.464 8.464 7.486 0.978 RESID 17 (R): N 119.474 119.474 119.808 -0.334 RESID 17 (R): HA 3.910 3.910 4.062 -0.152 RESID 17 (R): C 179.120 179.120 178.147 0.973 RESID 17 (R): CA 59.627 59.627 58.910 0.717 RESID 17 (R): CB 29.907 29.907 29.882 0.025 RESID 17 (R): H 8.537 8.537 8.052 0.485 RESID 18 (E): N 119.223 119.223 117.843 1.380 RESID 18 (E): HA 4.061 4.061 4.065 -0.004 RESID 18 (E): C 179.163 179.163 178.878 0.285 RESID 18 (E): CA 59.138 59.138 58.989 0.149 RESID 18 (E): CB 29.135 29.135 28.990 0.145 RESID 18 (E): H 8.346 8.346 8.079 0.267 RESID 19 (R): N 119.942 119.942 117.420 2.522 RESID 19 (R): HA 4.046 4.046 4.300 -0.254 RESID 19 (R): C 178.634 178.634 178.859 -0.225 RESID 19 (R): CA 59.016 59.016 57.253 1.763 RESID 19 (R): CB 29.371 29.371 30.109 -0.738 RESID 19 (R): H 8.104 8.104 7.735 0.369 RESID 20 (Q): N 118.373 118.373 120.542 -2.169 RESID 20 (Q): HA 3.892 3.892 4.187 -0.295 RESID 20 (Q): C 178.465 178.465 177.740 0.725 RESID 20 (Q): CA 58.170 58.170 58.707 -0.537 RESID 20 (Q): CB 28.113 28.113 28.538 -0.425 RESID 20 (Q): H 8.044 8.044 8.080 -0.036 RESID 21 (R): N 119.374 119.374 120.121 -0.747 RESID 21 (R): HA 4.034 4.034 4.023 0.011 RESID 21 (R): C 178.423 178.423 178.289 0.134 RESID 21 (R): CA 58.765 58.765 58.776 -0.011 RESID 21 (R): CB 29.676 29.676 29.605 0.071 RESID 21 (R): H 8.079 8.079 7.819 0.260 RESID 22 (A): N 121.393 121.393 120.263 1.130 RESID 22 (A): HA 4.146 4.146 4.183 -0.037 RESID 22 (A): C 179.577 179.577 178.469 1.108 RESID 22 (A): CA 54.267 54.267 54.922 -0.655 RESID 22 (A): CB 17.831 17.831 18.503 -0.672 RESID 22 (A): H 8.026 8.026 7.560 0.466 RESID 23 (A): N 119.867 119.867 120.724 -0.857 RESID 23 (A): HA 4.158 4.158 4.265 -0.107 RESID 23 (A): C 178.616 178.616 179.472 -0.856 RESID 23 (A): CA 53.714 53.714 53.857 -0.143 RESID 23 (A): CB 18.045 18.045 18.882 -0.837 RESID 23 (A): H 7.938 7.938 7.678 0.260 RESID 24 (A): N 119.652 119.652 121.427 -1.775 RESID 24 (A): HA 4.291 4.291 4.149 0.142 RESID 24 (A): C 177.528 177.528 177.654 -0.126 RESID 24 (A): CA 52.706 52.706 53.513 -0.807 RESID 24 (A): CB 18.591 18.591 19.289 -0.698 RESID 24 (A): H 7.693 7.693 8.440 -0.747 RESID 25 (A): N 121.574 121.574 120.512 1.062 RESID 25 (A): HA 4.329 4.329 4.592 -0.263 RESID 25 (A): C 176.649 176.649 175.704 0.945 RESID 25 (A): CA 52.566 52.566 50.911 1.655 RESID 25 (A): CB 18.630 18.630 20.578 -1.948 RESID 25 (A): H 7.679 7.679 7.803 -0.124 N HA C CA CB H RESID 3 (M): 0.708 0.025 0.533 0.035 -0.340 0.392 RESID 4 (A): 0.502 0.156 0.559 -0.718 0.178 -0.167 RESID 5 (T): 0.568 0.128 -0.580 -0.430 0.571 0.386 RESID 6 (R): 0.262 0.138 0.063 0.438 -0.245 0.739 RESID 7 (Q): -0.177 -0.013 0.294 0.165 -0.415 0.425 RESID 8 (A): 1.632 0.153 1.259 0.523 -0.670 0.621 RESID 9 (R): 1.153 -0.150 0.365 1.908 -0.015 0.505 RESID 10 (R): 1.209 0.092 0.410 -0.201 -0.091 0.540 RESID 11 (N): 3.816 -0.106 0.543 0.827 -0.152 0.627 RESID 12 (R): -0.528 -0.029 0.667 1.405 -0.452 0.519 RESID 13 (R): 2.093 -0.177 0.074 1.466 0.364 -0.178 RESID 14 (R): -0.252 -0.111 0.825 2.015 -0.094 0.580 RESID 15 (R): -1.336 0.230 0.269 -0.388 0.016 0.757 RESID 16 (W): 3.192 -0.007 0.196 1.994 -0.575 0.978 RESID 17 (R): -0.334 -0.152 0.973 0.717 0.025 0.485 RESID 18 (E): 1.380 -0.004 0.285 0.149 0.145 0.267 RESID 19 (R): 2.522 -0.254 -0.225 1.763 -0.738 0.369 RESID 20 (Q): -2.169 -0.295 0.725 -0.537 -0.425 -0.036 RESID 21 (R): -0.747 0.011 0.134 -0.011 0.071 0.260 RESID 22 (A): 1.130 -0.037 1.108 -0.655 -0.672 0.466 RESID 23 (A): -0.857 -0.107 -0.856 -0.143 -0.837 0.260 RESID 24 (A): -1.775 0.142 -0.126 -0.807 -0.698 -0.747 RESID 25 (A): 1.062 -0.263 0.945 1.655 -1.948 -0.124 DATA CS_STAT_INFO N RMS: 1.586 ppm Count: 23 Average Difference: -0.568 +/- 1.514 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 24 Average Difference: 0.028 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.610 ppm Count: 24 Average Difference: -0.350 +/- 0.511 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 24 Average Difference: -0.505 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 0.624 ppm Count: 24 Average Difference: 0.339 +/- 0.535 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 23 Average Difference: -0.345 +/- 0.381 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.186 0.053 RESID 2 (A): C 179.180 179.180 179.618 -0.438 RESID 2 (A): CA 54.532 54.532 54.181 0.351 RESID 2 (A): CB 18.397 18.397 19.343 -0.946 RESID 3 (M): N 117.814 117.814 117.384 0.430 RESID 3 (M): HA 4.354 4.354 4.305 0.049 RESID 3 (M): C 177.926 177.926 178.017 -0.091 RESID 3 (M): CA 57.876 57.876 57.749 0.127 RESID 3 (M): CB 31.673 31.673 32.323 -0.650 RESID 3 (M): H 8.613 8.613 8.291 0.322 RESID 4 (A): N 122.603 122.603 122.167 0.436 RESID 4 (A): HA 4.228 4.228 4.206 0.022 RESID 4 (A): C 179.940 179.940 179.171 0.769 RESID 4 (A): CA 54.689 54.689 54.892 -0.203 RESID 4 (A): CB 18.025 18.025 18.398 -0.373 RESID 4 (A): H 8.324 8.324 8.209 0.115 RESID 5 (T): N 112.671 112.671 112.034 0.637 RESID 5 (T): HA 4.121 4.121 4.086 0.035 RESID 5 (T): C 176.085 176.085 176.535 -0.450 RESID 5 (T): CA 65.053 65.053 64.904 0.149 RESID 5 (T): CB 68.989 68.989 68.695 0.294 RESID 5 (T): H 7.966 7.966 7.993 -0.027 RESID 6 (R): N 122.300 122.300 121.984 0.316 RESID 6 (R): HA 4.057 4.057 4.091 -0.034 RESID 6 (R): C 178.983 178.983 178.942 0.041 RESID 6 (R): CA 59.963 59.963 58.698 1.265 RESID 6 (R): CB 29.853 29.853 29.714 0.139 RESID 6 (R): H 8.244 8.244 7.568 0.676 RESID 7 (Q): N 118.940 118.940 119.322 -0.382 RESID 7 (Q): HA 4.058 4.058 4.106 -0.048 RESID 7 (Q): C 177.997 177.997 177.836 0.161 RESID 7 (Q): CA 58.735 58.735 58.551 0.184 RESID 7 (Q): CB 28.188 28.188 28.756 -0.569 RESID 7 (Q): H 8.424 8.424 7.764 0.660 RESID 8 (A): N 122.920 122.920 121.707 1.213 RESID 8 (A): HA 4.217 4.217 4.012 0.205 RESID 8 (A): C 180.837 180.837 179.589 1.248 RESID 8 (A): CA 55.319 55.319 54.857 0.462 RESID 8 (A): CB 17.695 17.695 18.292 -0.597 RESID 8 (A): H 8.306 8.306 7.729 0.577 RESID 9 (R): N 118.721 118.721 118.911 -0.190 RESID 9 (R): HA 4.050 4.050 4.052 -0.002 RESID 9 (R): C 178.843 178.843 178.581 0.262 RESID 9 (R): CA 59.721 59.721 59.057 0.664 RESID 9 (R): CB 30.168 30.168 30.143 0.025 RESID 9 (R): H 8.263 8.263 7.709 0.554 RESID 10 (R): N 120.338 120.338 118.651 1.687 RESID 10 (R): HA 4.074 4.074 4.011 0.063 RESID 10 (R): C 179.024 179.024 178.706 0.318 RESID 10 (R): CA 59.542 59.542 58.922 0.620 RESID 10 (R): CB 29.904 29.904 29.344 0.560 RESID 10 (R): H 8.251 8.251 7.824 0.427 RESID 11 (N): N 118.863 118.863 118.953 -0.090 RESID 11 (N): HA 4.543 4.543 4.440 0.103 RESID 11 (N): C 177.279 177.279 177.387 -0.108 RESID 11 (N): CA 55.979 55.979 56.337 -0.358 RESID 11 (N): CB 37.983 37.983 38.089 -0.105 RESID 11 (N): H 8.551 8.551 8.710 -0.159 RESID 12 (R): N 120.917 120.917 120.264 0.653 RESID 12 (R): HA 4.079 4.079 3.987 0.092 RESID 12 (R): C 178.488 178.488 178.765 -0.277 RESID 12 (R): CA 59.787 59.787 59.701 0.086 RESID 12 (R): CB 29.937 29.937 30.175 -0.238 RESID 12 (R): H 8.253 8.253 7.792 0.461 RESID 13 (R): N 119.263 119.263 118.569 0.694 RESID 13 (R): HA 4.189 4.189 4.101 0.088 RESID 13 (R): C 178.479 178.479 178.930 -0.451 RESID 13 (R): CA 59.572 59.572 59.227 0.345 RESID 13 (R): CB 30.067 30.067 29.874 0.193 RESID 13 (R): H 8.167 8.167 7.823 0.344 RESID 14 (R): N 119.756 119.756 120.073 -0.317 RESID 14 (R): HA 4.141 4.141 4.042 0.099 RESID 14 (R): C 178.817 178.817 179.041 -0.224 RESID 14 (R): CA 59.695 59.695 59.590 0.105 RESID 14 (R): CB 29.812 29.812 30.132 -0.320 RESID 14 (R): H 8.285 8.285 7.703 0.582 RESID 15 (R): N 119.026 119.026 118.936 0.090 RESID 15 (R): HA 4.158 4.158 4.201 -0.043 RESID 15 (R): C 178.909 178.909 178.753 0.156 RESID 15 (R): CA 59.233 59.233 58.913 0.320 RESID 15 (R): CB 29.772 29.772 29.692 0.080 RESID 15 (R): H 8.278 8.278 8.243 0.035 RESID 16 (W): N 121.055 121.055 121.590 -0.535 RESID 16 (W): HA 4.389 4.389 4.350 0.039 RESID 16 (W): C 178.621 178.621 178.225 0.396 RESID 16 (W): CA 61.013 61.013 60.852 0.161 RESID 16 (W): CB 28.796 28.796 29.181 -0.385 RESID 16 (W): H 8.464 8.464 7.870 0.594 RESID 17 (R): N 119.474 119.474 118.327 1.147 RESID 17 (R): HA 3.910 3.910 3.767 0.143 RESID 17 (R): C 179.120 179.120 178.694 0.426 RESID 17 (R): CA 59.627 59.627 59.117 0.510 RESID 17 (R): CB 29.907 29.907 29.577 0.330 RESID 17 (R): H 8.537 8.537 7.741 0.796 RESID 18 (E): N 119.223 119.223 118.599 0.624 RESID 18 (E): HA 4.061 4.061 3.978 0.083 RESID 18 (E): C 179.163 179.163 179.132 0.031 RESID 18 (E): CA 59.138 59.138 59.165 -0.027 RESID 18 (E): CB 29.135 29.135 29.299 -0.164 RESID 18 (E): H 8.346 8.346 7.680 0.666 RESID 19 (R): N 119.942 119.942 118.072 1.870 RESID 19 (R): HA 4.046 4.046 4.014 0.031 RESID 19 (R): C 178.634 178.634 178.387 0.247 RESID 19 (R): CA 59.016 59.016 58.872 0.144 RESID 19 (R): CB 29.371 29.371 30.322 -0.951 RESID 19 (R): H 8.104 8.104 8.016 0.088 RESID 20 (Q): N 118.373 118.373 117.520 0.853 RESID 20 (Q): HA 3.892 3.892 4.108 -0.216 RESID 20 (Q): C 178.465 178.465 177.850 0.615 RESID 20 (Q): CA 58.170 58.170 57.857 0.313 RESID 20 (Q): CB 28.113 28.113 28.625 -0.512 RESID 20 (Q): H 8.044 8.044 7.623 0.421 RESID 21 (R): N 119.374 119.374 120.888 -1.514 RESID 21 (R): HA 4.034 4.034 3.952 0.082 RESID 21 (R): C 178.423 178.423 178.541 -0.118 RESID 21 (R): CA 58.765 58.765 58.723 0.042 RESID 21 (R): CB 29.676 29.676 29.512 0.164 RESID 21 (R): H 8.079 8.079 7.806 0.273 RESID 22 (A): N 121.393 121.393 119.934 1.459 RESID 22 (A): HA 4.146 4.146 4.199 -0.053 RESID 22 (A): C 179.577 179.577 178.360 1.217 RESID 22 (A): CA 54.267 54.267 54.784 -0.517 RESID 22 (A): CB 17.831 17.831 18.451 -0.621 RESID 22 (A): H 8.026 8.026 7.584 0.442 RESID 23 (A): N 119.867 119.867 120.861 -0.994 RESID 23 (A): HA 4.158 4.158 4.331 -0.173 RESID 23 (A): C 178.616 178.616 178.808 -0.192 RESID 23 (A): CA 53.714 53.714 53.850 -0.136 RESID 23 (A): CB 18.045 18.045 18.562 -0.517 RESID 23 (A): H 7.938 7.938 7.571 0.367 RESID 24 (A): N 119.652 119.652 120.405 -0.753 RESID 24 (A): HA 4.291 4.291 4.164 0.127 RESID 24 (A): C 177.528 177.528 177.604 -0.076 RESID 24 (A): CA 52.706 52.706 53.550 -0.844 RESID 24 (A): CB 18.591 18.591 19.376 -0.785 RESID 24 (A): H 7.693 7.693 8.152 -0.459 RESID 25 (A): N 121.574 121.574 120.613 0.961 RESID 25 (A): HA 4.329 4.329 4.563 -0.234 RESID 25 (A): C 176.649 176.649 176.001 0.648 RESID 25 (A): CA 52.566 52.566 50.686 1.880 RESID 25 (A): CB 18.630 18.630 20.236 -1.606 RESID 25 (A): H 7.679 7.679 7.671 0.008 N HA C CA CB H RESID 3 (M): 0.430 0.049 -0.091 0.127 -0.650 0.322 RESID 4 (A): 0.436 0.022 0.769 -0.203 -0.373 0.115 RESID 5 (T): 0.637 0.035 -0.450 0.149 0.294 -0.027 RESID 6 (R): 0.316 -0.034 0.041 1.265 0.139 0.676 RESID 7 (Q): -0.382 -0.048 0.161 0.184 -0.569 0.660 RESID 8 (A): 1.213 0.205 1.248 0.462 -0.597 0.577 RESID 9 (R): -0.190 -0.002 0.262 0.664 0.025 0.554 RESID 10 (R): 1.687 0.063 0.318 0.620 0.560 0.427 RESID 11 (N): -0.090 0.103 -0.108 -0.358 -0.105 -0.159 RESID 12 (R): 0.653 0.092 -0.277 0.086 -0.238 0.461 RESID 13 (R): 0.694 0.088 -0.451 0.345 0.193 0.344 RESID 14 (R): -0.317 0.099 -0.224 0.105 -0.320 0.582 RESID 15 (R): 0.090 -0.043 0.156 0.320 0.080 0.035 RESID 16 (W): -0.535 0.039 0.396 0.161 -0.385 0.594 RESID 17 (R): 1.147 0.143 0.426 0.510 0.330 0.796 RESID 18 (E): 0.624 0.083 0.031 -0.027 -0.164 0.666 RESID 19 (R): 1.870 0.031 0.247 0.144 -0.951 0.088 RESID 20 (Q): 0.853 -0.216 0.615 0.313 -0.512 0.421 RESID 21 (R): -1.514 0.082 -0.118 0.042 0.164 0.273 RESID 22 (A): 1.459 -0.053 1.217 -0.517 -0.621 0.442 RESID 23 (A): -0.994 -0.173 -0.192 -0.136 -0.517 0.367 RESID 24 (A): -0.753 0.127 -0.076 -0.844 -0.785 -0.459 RESID 25 (A): 0.961 -0.234 0.648 1.880 -1.606 0.008 DATA CS_STAT_INFO N RMS: 0.921 ppm Count: 23 Average Difference: -0.361 +/- 0.867 ppm DATA CS_STAT_INFO HA RMS: 0.108 ppm Count: 24 Average Difference: -0.021 +/- 0.109 ppm DATA CS_STAT_INFO C RMS: 0.494 ppm Count: 24 Average Difference: -0.171 +/- 0.473 ppm DATA CS_STAT_INFO CA RMS: 0.584 ppm Count: 24 Average Difference: -0.235 +/- 0.546 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 24 Average Difference: 0.315 +/- 0.499 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 23 Average Difference: -0.337 +/- 0.312 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.101 0.138 RESID 2 (A): C 179.180 179.180 179.449 -0.269 RESID 2 (A): CA 54.532 54.532 54.676 -0.144 RESID 2 (A): CB 18.397 18.397 19.390 -0.994 RESID 3 (M): N 117.814 117.814 118.274 -0.460 RESID 3 (M): HA 4.354 4.354 4.417 -0.063 RESID 3 (M): C 177.926 177.926 177.931 -0.005 RESID 3 (M): CA 57.876 57.876 56.626 1.250 RESID 3 (M): CB 31.673 31.673 32.096 -0.423 RESID 3 (M): H 8.613 8.613 8.050 0.563 RESID 4 (A): N 122.603 122.603 121.019 1.584 RESID 4 (A): HA 4.228 4.228 4.024 0.204 RESID 4 (A): C 179.940 179.940 179.345 0.595 RESID 4 (A): CA 54.689 54.689 54.994 -0.305 RESID 4 (A): CB 18.025 18.025 17.964 0.061 RESID 4 (A): H 8.324 8.324 8.306 0.018 RESID 5 (T): N 112.671 112.671 114.212 -1.541 RESID 5 (T): HA 4.121 4.121 3.937 0.184 RESID 5 (T): C 176.085 176.085 177.018 -0.933 RESID 5 (T): CA 65.053 65.053 66.355 -1.302 RESID 5 (T): CB 68.989 68.989 68.552 0.437 RESID 5 (T): H 7.966 7.966 7.829 0.137 RESID 6 (R): N 122.300 122.300 122.354 -0.054 RESID 6 (R): HA 4.057 4.057 3.941 0.116 RESID 6 (R): C 178.983 178.983 178.099 0.884 RESID 6 (R): CA 59.963 59.963 59.525 0.438 RESID 6 (R): CB 29.853 29.853 29.997 -0.143 RESID 6 (R): H 8.244 8.244 7.851 0.393 RESID 7 (Q): N 118.940 118.940 118.275 0.665 RESID 7 (Q): HA 4.058 4.058 4.059 -0.001 RESID 7 (Q): C 177.997 177.997 177.906 0.091 RESID 7 (Q): CA 58.735 58.735 58.370 0.365 RESID 7 (Q): CB 28.188 28.188 28.168 0.020 RESID 7 (Q): H 8.424 8.424 7.845 0.579 RESID 8 (A): N 122.920 122.920 121.225 1.695 RESID 8 (A): HA 4.217 4.217 4.103 0.114 RESID 8 (A): C 180.837 180.837 179.945 0.892 RESID 8 (A): CA 55.319 55.319 54.889 0.430 RESID 8 (A): CB 17.695 17.695 18.406 -0.711 RESID 8 (A): H 8.306 8.306 7.682 0.624 RESID 9 (R): N 118.721 118.721 117.821 0.900 RESID 9 (R): HA 4.050 4.050 4.160 -0.110 RESID 9 (R): C 178.843 178.843 178.733 0.110 RESID 9 (R): CA 59.721 59.721 58.565 1.156 RESID 9 (R): CB 30.168 30.168 29.900 0.268 RESID 9 (R): H 8.263 8.263 7.797 0.466 RESID 10 (R): N 120.338 120.338 120.287 0.051 RESID 10 (R): HA 4.074 4.074 3.910 0.164 RESID 10 (R): C 179.024 179.024 178.555 0.469 RESID 10 (R): CA 59.542 59.542 60.047 -0.505 RESID 10 (R): CB 29.904 29.904 30.012 -0.108 RESID 10 (R): H 8.251 8.251 7.829 0.422 RESID 11 (N): N 118.863 118.863 116.734 2.129 RESID 11 (N): HA 4.543 4.543 4.506 0.037 RESID 11 (N): C 177.279 177.279 177.564 -0.285 RESID 11 (N): CA 55.979 55.979 55.737 0.242 RESID 11 (N): CB 37.983 37.983 37.662 0.321 RESID 11 (N): H 8.551 8.551 7.898 0.653 RESID 12 (R): N 120.917 120.917 121.129 -0.212 RESID 12 (R): HA 4.079 4.079 3.971 0.108 RESID 12 (R): C 178.488 178.488 178.904 -0.416 RESID 12 (R): CA 59.787 59.787 59.776 0.011 RESID 12 (R): CB 29.937 29.937 30.128 -0.191 RESID 12 (R): H 8.253 8.253 7.736 0.517 RESID 13 (R): N 119.263 119.263 118.066 1.197 RESID 13 (R): HA 4.189 4.189 4.237 -0.048 RESID 13 (R): C 178.479 178.479 178.675 -0.196 RESID 13 (R): CA 59.572 59.572 59.159 0.413 RESID 13 (R): CB 30.067 30.067 30.109 -0.042 RESID 13 (R): H 8.167 8.167 8.292 -0.125 RESID 14 (R): N 119.756 119.756 120.257 -0.501 RESID 14 (R): HA 4.141 4.141 4.118 0.023 RESID 14 (R): C 178.817 178.817 178.182 0.635 RESID 14 (R): CA 59.695 59.695 58.985 0.710 RESID 14 (R): CB 29.812 29.812 29.854 -0.042 RESID 14 (R): H 8.285 8.285 7.525 0.760 RESID 15 (R): N 119.026 119.026 119.963 -0.937 RESID 15 (R): HA 4.158 4.158 3.981 0.177 RESID 15 (R): C 178.909 178.909 178.453 0.456 RESID 15 (R): CA 59.233 59.233 59.705 -0.472 RESID 15 (R): CB 29.772 29.772 29.870 -0.098 RESID 15 (R): H 8.278 8.278 7.997 0.281 RESID 16 (W): N 121.055 121.055 119.827 1.228 RESID 16 (W): HA 4.389 4.389 4.368 0.021 RESID 16 (W): C 178.621 178.621 178.015 0.606 RESID 16 (W): CA 61.013 61.013 60.398 0.615 RESID 16 (W): CB 28.796 28.796 29.113 -0.317 RESID 16 (W): H 8.464 8.464 7.807 0.657 RESID 17 (R): N 119.474 119.474 118.594 0.880 RESID 17 (R): HA 3.910 3.910 3.877 0.033 RESID 17 (R): C 179.120 179.120 178.836 0.284 RESID 17 (R): CA 59.627 59.627 58.392 1.235 RESID 17 (R): CB 29.907 29.907 29.921 -0.014 RESID 17 (R): H 8.537 8.537 7.327 1.210 RESID 18 (E): N 119.223 119.223 119.446 -0.223 RESID 18 (E): HA 4.061 4.061 4.053 0.008 RESID 18 (E): C 179.163 179.163 179.362 -0.199 RESID 18 (E): CA 59.138 59.138 59.181 -0.043 RESID 18 (E): CB 29.135 29.135 29.183 -0.048 RESID 18 (E): H 8.346 8.346 8.494 -0.148 RESID 19 (R): N 119.942 119.942 118.724 1.218 RESID 19 (R): HA 4.046 4.046 4.233 -0.187 RESID 19 (R): C 178.634 178.634 178.615 0.019 RESID 19 (R): CA 59.016 59.016 58.236 0.780 RESID 19 (R): CB 29.371 29.371 30.229 -0.858 RESID 19 (R): H 8.104 8.104 8.637 -0.533 RESID 20 (Q): N 118.373 118.373 119.611 -1.238 RESID 20 (Q): HA 3.892 3.892 4.044 -0.152 RESID 20 (Q): C 178.465 178.465 177.572 0.893 RESID 20 (Q): CA 58.170 58.170 59.021 -0.851 RESID 20 (Q): CB 28.113 28.113 28.102 0.011 RESID 20 (Q): H 8.044 8.044 7.947 0.097 RESID 21 (R): N 119.374 119.374 119.452 -0.078 RESID 21 (R): HA 4.034 4.034 3.973 0.061 RESID 21 (R): C 178.423 178.423 178.372 0.051 RESID 21 (R): CA 58.765 58.765 58.874 -0.109 RESID 21 (R): CB 29.676 29.676 29.713 -0.037 RESID 21 (R): H 8.079 8.079 7.623 0.456 RESID 22 (A): N 121.393 121.393 120.562 0.831 RESID 22 (A): HA 4.146 4.146 4.051 0.095 RESID 22 (A): C 179.577 179.577 178.391 1.186 RESID 22 (A): CA 54.267 54.267 54.988 -0.721 RESID 22 (A): CB 17.831 17.831 18.439 -0.608 RESID 22 (A): H 8.026 8.026 7.765 0.261 RESID 23 (A): N 119.867 119.867 120.482 -0.615 RESID 23 (A): HA 4.158 4.158 4.098 0.060 RESID 23 (A): C 178.616 178.616 179.518 -0.902 RESID 23 (A): CA 53.714 53.714 53.992 -0.278 RESID 23 (A): CB 18.045 18.045 18.849 -0.805 RESID 23 (A): H 7.938 7.938 7.441 0.497 RESID 24 (A): N 119.652 119.652 121.147 -1.495 RESID 24 (A): HA 4.291 4.291 4.059 0.232 RESID 24 (A): C 177.528 177.528 177.898 -0.370 RESID 24 (A): CA 52.706 52.706 54.246 -1.540 RESID 24 (A): CB 18.591 18.591 19.020 -0.429 RESID 24 (A): H 7.693 7.693 8.339 -0.646 RESID 25 (A): N 121.574 121.574 120.726 0.848 RESID 25 (A): HA 4.329 4.329 4.532 -0.203 RESID 25 (A): C 176.649 176.649 175.728 0.921 RESID 25 (A): CA 52.566 52.566 51.160 1.406 RESID 25 (A): CB 18.630 18.630 20.086 -1.456 RESID 25 (A): H 7.679 7.679 7.876 -0.197 N HA C CA CB H RESID 3 (M): -0.460 -0.063 -0.005 1.250 -0.423 0.563 RESID 4 (A): 1.584 0.204 0.595 -0.305 0.061 0.018 RESID 5 (T): -1.541 0.184 -0.933 -1.302 0.437 0.137 RESID 6 (R): -0.054 0.116 0.884 0.438 -0.143 0.393 RESID 7 (Q): 0.665 -0.001 0.091 0.365 0.020 0.579 RESID 8 (A): 1.695 0.114 0.892 0.430 -0.711 0.624 RESID 9 (R): 0.900 -0.110 0.110 1.156 0.268 0.466 RESID 10 (R): 0.051 0.164 0.469 -0.505 -0.108 0.422 RESID 11 (N): 2.129 0.037 -0.285 0.242 0.321 0.653 RESID 12 (R): -0.212 0.108 -0.416 0.011 -0.191 0.517 RESID 13 (R): 1.197 -0.048 -0.196 0.413 -0.042 -0.125 RESID 14 (R): -0.501 0.023 0.635 0.710 -0.042 0.760 RESID 15 (R): -0.937 0.177 0.456 -0.472 -0.098 0.281 RESID 16 (W): 1.228 0.021 0.606 0.615 -0.317 0.657 RESID 17 (R): 0.880 0.033 0.284 1.235 -0.014 1.210 RESID 18 (E): -0.223 0.008 -0.199 -0.043 -0.048 -0.148 RESID 19 (R): 1.218 -0.187 0.019 0.780 -0.858 -0.533 RESID 20 (Q): -1.238 -0.152 0.893 -0.851 0.011 0.097 RESID 21 (R): -0.078 0.061 0.051 -0.109 -0.037 0.456 RESID 22 (A): 0.831 0.095 1.186 -0.721 -0.608 0.261 RESID 23 (A): -0.615 0.060 -0.902 -0.278 -0.805 0.497 RESID 24 (A): -1.495 0.232 -0.370 -1.540 -0.429 -0.646 RESID 25 (A): 0.848 -0.203 0.921 1.406 -1.456 -0.197 DATA CS_STAT_INFO N RMS: 1.058 ppm Count: 23 Average Difference: -0.255 +/- 1.050 ppm DATA CS_STAT_INFO HA RMS: 0.126 ppm Count: 24 Average Difference: -0.042 +/- 0.121 ppm DATA CS_STAT_INFO C RMS: 0.596 ppm Count: 24 Average Difference: -0.188 +/- 0.577 ppm DATA CS_STAT_INFO CA RMS: 0.781 ppm Count: 24 Average Difference: -0.116 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 0.512 ppm Count: 24 Average Difference: 0.259 +/- 0.451 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 23 Average Difference: -0.302 +/- 0.430 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.106 0.133 RESID 2 (A): C 179.180 179.180 179.672 -0.492 RESID 2 (A): CA 54.532 54.532 54.571 -0.039 RESID 2 (A): CB 18.397 18.397 19.106 -0.709 RESID 3 (M): N 117.814 117.814 118.134 -0.320 RESID 3 (M): HA 4.354 4.354 4.338 0.016 RESID 3 (M): C 177.926 177.926 178.190 -0.264 RESID 3 (M): CA 57.876 57.876 57.567 0.309 RESID 3 (M): CB 31.673 31.673 31.850 -0.177 RESID 3 (M): H 8.613 8.613 8.240 0.373 RESID 4 (A): N 122.603 122.603 121.061 1.542 RESID 4 (A): HA 4.228 4.228 4.123 0.105 RESID 4 (A): C 179.940 179.940 179.986 -0.046 RESID 4 (A): CA 54.689 54.689 54.971 -0.282 RESID 4 (A): CB 18.025 18.025 18.286 -0.261 RESID 4 (A): H 8.324 8.324 8.361 -0.037 RESID 5 (T): N 112.671 112.671 114.652 -1.981 RESID 5 (T): HA 4.121 4.121 4.106 0.015 RESID 5 (T): C 176.085 176.085 176.228 -0.143 RESID 5 (T): CA 65.053 65.053 66.358 -1.305 RESID 5 (T): CB 68.989 68.989 68.721 0.268 RESID 5 (T): H 7.966 7.966 7.935 0.031 RESID 6 (R): N 122.300 122.300 122.501 -0.201 RESID 6 (R): HA 4.057 4.057 3.900 0.157 RESID 6 (R): C 178.983 178.983 178.194 0.789 RESID 6 (R): CA 59.963 59.963 59.843 0.120 RESID 6 (R): CB 29.853 29.853 30.181 -0.328 RESID 6 (R): H 8.244 8.244 7.646 0.598 RESID 7 (Q): N 118.940 118.940 117.735 1.205 RESID 7 (Q): HA 4.058 4.058 4.064 -0.006 RESID 7 (Q): C 177.997 177.997 177.951 0.046 RESID 7 (Q): CA 58.735 58.735 58.562 0.173 RESID 7 (Q): CB 28.188 28.188 28.333 -0.145 RESID 7 (Q): H 8.424 8.424 7.711 0.713 RESID 8 (A): N 122.920 122.920 122.742 0.178 RESID 8 (A): HA 4.217 4.217 4.026 0.191 RESID 8 (A): C 180.837 180.837 179.744 1.093 RESID 8 (A): CA 55.319 55.319 54.916 0.404 RESID 8 (A): CB 17.695 17.695 18.114 -0.419 RESID 8 (A): H 8.306 8.306 7.457 0.849 RESID 9 (R): N 118.721 118.721 119.015 -0.294 RESID 9 (R): HA 4.050 4.050 3.957 0.093 RESID 9 (R): C 178.843 178.843 178.590 0.253 RESID 9 (R): CA 59.721 59.721 59.032 0.689 RESID 9 (R): CB 30.168 30.168 29.558 0.610 RESID 9 (R): H 8.263 8.263 7.872 0.391 RESID 10 (R): N 120.338 120.338 118.907 1.431 RESID 10 (R): HA 4.074 4.074 4.018 0.056 RESID 10 (R): C 179.024 179.024 178.707 0.317 RESID 10 (R): CA 59.542 59.542 59.370 0.173 RESID 10 (R): CB 29.904 29.904 29.916 -0.012 RESID 10 (R): H 8.251 8.251 7.682 0.569 RESID 11 (N): N 118.863 118.863 117.888 0.975 RESID 11 (N): HA 4.543 4.543 4.468 0.075 RESID 11 (N): C 177.279 177.279 177.823 -0.544 RESID 11 (N): CA 55.979 55.979 56.079 -0.100 RESID 11 (N): CB 37.983 37.983 37.911 0.072 RESID 11 (N): H 8.551 8.551 7.971 0.580 RESID 12 (R): N 120.917 120.917 121.326 -0.409 RESID 12 (R): HA 4.079 4.079 3.996 0.083 RESID 12 (R): C 178.488 178.488 178.636 -0.148 RESID 12 (R): CA 59.787 59.787 59.246 0.541 RESID 12 (R): CB 29.937 29.937 30.090 -0.153 RESID 12 (R): H 8.253 8.253 8.503 -0.250 RESID 13 (R): N 119.263 119.263 117.610 1.653 RESID 13 (R): HA 4.189 4.189 4.245 -0.056 RESID 13 (R): C 178.479 178.479 178.716 -0.237 RESID 13 (R): CA 59.572 59.572 58.709 0.862 RESID 13 (R): CB 30.067 30.067 29.765 0.302 RESID 13 (R): H 8.167 8.167 7.651 0.516 RESID 14 (R): N 119.756 119.756 121.045 -1.289 RESID 14 (R): HA 4.141 4.141 4.068 0.073 RESID 14 (R): C 178.817 178.817 178.785 0.032 RESID 14 (R): CA 59.695 59.695 59.461 0.234 RESID 14 (R): CB 29.812 29.812 30.141 -0.329 RESID 14 (R): H 8.285 8.285 8.481 -0.196 RESID 15 (R): N 119.026 119.026 117.987 1.039 RESID 15 (R): HA 4.158 4.158 4.136 0.022 RESID 15 (R): C 178.909 178.909 178.619 0.290 RESID 15 (R): CA 59.233 59.233 58.686 0.547 RESID 15 (R): CB 29.772 29.772 29.464 0.308 RESID 15 (R): H 8.278 8.278 8.590 -0.312 RESID 16 (W): N 121.055 121.055 121.556 -0.501 RESID 16 (W): HA 4.389 4.389 4.394 -0.005 RESID 16 (W): C 178.621 178.621 177.897 0.724 RESID 16 (W): CA 61.013 61.013 60.816 0.196 RESID 16 (W): CB 28.796 28.796 28.857 -0.061 RESID 16 (W): H 8.464 8.464 7.673 0.791 RESID 17 (R): N 119.474 119.474 119.001 0.473 RESID 17 (R): HA 3.910 3.910 3.726 0.184 RESID 17 (R): C 179.120 179.120 178.574 0.546 RESID 17 (R): CA 59.627 59.627 59.244 0.383 RESID 17 (R): CB 29.907 29.907 29.552 0.354 RESID 17 (R): H 8.537 8.537 7.795 0.742 RESID 18 (E): N 119.223 119.223 118.119 1.104 RESID 18 (E): HA 4.061 4.061 4.009 0.052 RESID 18 (E): C 179.163 179.163 179.055 0.108 RESID 18 (E): CA 59.138 59.138 59.009 0.129 RESID 18 (E): CB 29.135 29.135 29.424 -0.289 RESID 18 (E): H 8.346 8.346 7.713 0.633 RESID 19 (R): N 119.942 119.942 119.794 0.148 RESID 19 (R): HA 4.046 4.046 4.106 -0.060 RESID 19 (R): C 178.634 178.634 179.213 -0.579 RESID 19 (R): CA 59.016 59.016 58.425 0.591 RESID 19 (R): CB 29.371 29.371 30.124 -0.753 RESID 19 (R): H 8.104 8.104 8.203 -0.099 RESID 20 (Q): N 118.373 118.373 119.409 -1.036 RESID 20 (Q): HA 3.892 3.892 4.106 -0.214 RESID 20 (Q): C 178.465 178.465 177.936 0.529 RESID 20 (Q): CA 58.170 58.170 58.215 -0.046 RESID 20 (Q): CB 28.113 28.113 28.038 0.075 RESID 20 (Q): H 8.044 8.044 8.361 -0.317 RESID 21 (R): N 119.374 119.374 119.853 -0.479 RESID 21 (R): HA 4.034 4.034 3.975 0.059 RESID 21 (R): C 178.423 178.423 178.212 0.211 RESID 21 (R): CA 58.765 58.765 58.892 -0.127 RESID 21 (R): CB 29.676 29.676 29.856 -0.180 RESID 21 (R): H 8.079 8.079 7.899 0.180 RESID 22 (A): N 121.393 121.393 120.305 1.088 RESID 22 (A): HA 4.146 4.146 4.105 0.041 RESID 22 (A): C 179.577 179.577 178.396 1.181 RESID 22 (A): CA 54.267 54.267 54.941 -0.674 RESID 22 (A): CB 17.831 17.831 18.440 -0.609 RESID 22 (A): H 8.026 8.026 7.501 0.525 RESID 23 (A): N 119.867 119.867 120.348 -0.481 RESID 23 (A): HA 4.158 4.158 4.241 -0.083 RESID 23 (A): C 178.616 178.616 179.363 -0.747 RESID 23 (A): CA 53.714 53.714 54.150 -0.436 RESID 23 (A): CB 18.045 18.045 18.725 -0.680 RESID 23 (A): H 7.938 7.938 7.559 0.379 RESID 24 (A): N 119.652 119.652 120.216 -0.564 RESID 24 (A): HA 4.291 4.291 4.105 0.186 RESID 24 (A): C 177.528 177.528 177.694 -0.166 RESID 24 (A): CA 52.706 52.706 54.081 -1.375 RESID 24 (A): CB 18.591 18.591 19.029 -0.438 RESID 24 (A): H 7.693 7.693 8.379 -0.686 RESID 25 (A): N 121.574 121.574 120.850 0.724 RESID 25 (A): HA 4.329 4.329 4.572 -0.243 RESID 25 (A): C 176.649 176.649 175.607 1.042 RESID 25 (A): CA 52.566 52.566 50.944 1.622 RESID 25 (A): CB 18.630 18.630 20.215 -1.585 RESID 25 (A): H 7.679 7.679 7.792 -0.113 N HA C CA CB H RESID 3 (M): -0.320 0.016 -0.264 0.309 -0.177 0.373 RESID 4 (A): 1.542 0.105 -0.046 -0.282 -0.261 -0.037 RESID 5 (T): -1.981 0.015 -0.143 -1.305 0.268 0.031 RESID 6 (R): -0.201 0.157 0.789 0.120 -0.328 0.598 RESID 7 (Q): 1.205 -0.006 0.046 0.173 -0.145 0.713 RESID 8 (A): 0.178 0.191 1.093 0.404 -0.419 0.849 RESID 9 (R): -0.294 0.093 0.253 0.689 0.610 0.391 RESID 10 (R): 1.431 0.056 0.317 0.173 -0.012 0.569 RESID 11 (N): 0.975 0.075 -0.544 -0.100 0.072 0.580 RESID 12 (R): -0.409 0.083 -0.148 0.541 -0.153 -0.250 RESID 13 (R): 1.653 -0.056 -0.237 0.862 0.302 0.516 RESID 14 (R): -1.289 0.073 0.032 0.234 -0.329 -0.196 RESID 15 (R): 1.039 0.022 0.290 0.547 0.308 -0.312 RESID 16 (W): -0.501 -0.005 0.724 0.196 -0.061 0.791 RESID 17 (R): 0.473 0.184 0.546 0.383 0.354 0.742 RESID 18 (E): 1.104 0.052 0.108 0.129 -0.289 0.633 RESID 19 (R): 0.148 -0.060 -0.579 0.591 -0.753 -0.099 RESID 20 (Q): -1.036 -0.214 0.529 -0.046 0.075 -0.317 RESID 21 (R): -0.479 0.059 0.211 -0.127 -0.180 0.180 RESID 22 (A): 1.088 0.041 1.181 -0.674 -0.609 0.525 RESID 23 (A): -0.481 -0.083 -0.747 -0.436 -0.680 0.379 RESID 24 (A): -0.564 0.186 -0.166 -1.375 -0.438 -0.686 RESID 25 (A): 0.724 -0.243 1.042 1.622 -1.585 -0.113 DATA CS_STAT_INFO N RMS: 0.976 ppm Count: 23 Average Difference: -0.174 +/- 0.982 ppm DATA CS_STAT_INFO HA RMS: 0.115 ppm Count: 24 Average Difference: -0.036 +/- 0.111 ppm DATA CS_STAT_INFO C RMS: 0.553 ppm Count: 24 Average Difference: -0.158 +/- 0.541 ppm DATA CS_STAT_INFO CA RMS: 0.637 ppm Count: 24 Average Difference: -0.108 +/- 0.641 ppm DATA CS_STAT_INFO CB RMS: 0.501 ppm Count: 24 Average Difference: 0.214 +/- 0.463 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 23 Average Difference: -0.255 +/- 0.434 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.288 -0.049 RESID 2 (A): C 179.180 179.180 179.823 -0.643 RESID 2 (A): CA 54.532 54.532 54.612 -0.080 RESID 2 (A): CB 18.397 18.397 18.982 -0.585 RESID 3 (M): N 117.814 117.814 117.435 0.379 RESID 3 (M): HA 4.354 4.354 4.172 0.182 RESID 3 (M): C 177.926 177.926 178.519 -0.593 RESID 3 (M): CA 57.876 57.876 57.125 0.751 RESID 3 (M): CB 31.673 31.673 31.322 0.351 RESID 3 (M): H 8.613 8.613 8.389 0.224 RESID 4 (A): N 122.603 122.603 121.901 0.702 RESID 4 (A): HA 4.228 4.228 4.290 -0.062 RESID 4 (A): C 179.940 179.940 179.276 0.664 RESID 4 (A): CA 54.689 54.689 55.396 -0.707 RESID 4 (A): CB 18.025 18.025 18.425 -0.400 RESID 4 (A): H 8.324 8.324 8.124 0.200 RESID 5 (T): N 112.671 112.671 113.224 -0.553 RESID 5 (T): HA 4.121 4.121 3.874 0.247 RESID 5 (T): C 176.085 176.085 176.741 -0.656 RESID 5 (T): CA 65.053 65.053 65.926 -0.873 RESID 5 (T): CB 68.989 68.989 68.395 0.594 RESID 5 (T): H 7.966 7.966 8.228 -0.262 RESID 6 (R): N 122.300 122.300 121.338 0.962 RESID 6 (R): HA 4.057 4.057 3.900 0.157 RESID 6 (R): C 178.983 178.983 178.884 0.099 RESID 6 (R): CA 59.963 59.963 59.365 0.598 RESID 6 (R): CB 29.853 29.853 30.160 -0.307 RESID 6 (R): H 8.244 8.244 8.033 0.211 RESID 7 (Q): N 118.940 118.940 118.810 0.130 RESID 7 (Q): HA 4.058 4.058 4.094 -0.036 RESID 7 (Q): C 177.997 177.997 177.634 0.363 RESID 7 (Q): CA 58.735 58.735 58.396 0.339 RESID 7 (Q): CB 28.188 28.188 28.398 -0.209 RESID 7 (Q): H 8.424 8.424 7.667 0.757 RESID 8 (A): N 122.920 122.920 121.584 1.336 RESID 8 (A): HA 4.217 4.217 4.114 0.103 RESID 8 (A): C 180.837 180.837 179.247 1.590 RESID 8 (A): CA 55.319 55.319 54.358 0.961 RESID 8 (A): CB 17.695 17.695 18.333 -0.638 RESID 8 (A): H 8.306 8.306 7.901 0.405 RESID 9 (R): N 118.721 118.721 118.377 0.344 RESID 9 (R): HA 4.050 4.050 4.003 0.047 RESID 9 (R): C 178.843 178.843 178.073 0.770 RESID 9 (R): CA 59.721 59.721 59.060 0.661 RESID 9 (R): CB 30.168 30.168 30.110 0.057 RESID 9 (R): H 8.263 8.263 7.944 0.319 RESID 10 (R): N 120.338 120.338 116.485 3.853 RESID 10 (R): HA 4.074 4.074 4.294 -0.220 RESID 10 (R): C 179.024 179.024 178.594 0.430 RESID 10 (R): CA 59.542 59.542 58.303 1.239 RESID 10 (R): CB 29.904 29.904 29.723 0.181 RESID 10 (R): H 8.251 8.251 7.605 0.646 RESID 11 (N): N 118.863 118.863 120.442 -1.579 RESID 11 (N): HA 4.543 4.543 4.498 0.045 RESID 11 (N): C 177.279 177.279 176.874 0.405 RESID 11 (N): CA 55.979 55.979 55.638 0.341 RESID 11 (N): CB 37.983 37.983 37.646 0.337 RESID 11 (N): H 8.551 8.551 7.851 0.700 RESID 12 (R): N 120.917 120.917 120.472 0.445 RESID 12 (R): HA 4.079 4.079 3.978 0.101 RESID 12 (R): C 178.488 178.488 178.462 0.026 RESID 12 (R): CA 59.787 59.787 59.299 0.488 RESID 12 (R): CB 29.937 29.937 29.603 0.334 RESID 12 (R): H 8.253 8.253 8.123 0.130 RESID 13 (R): N 119.263 119.263 118.299 0.964 RESID 13 (R): HA 4.189 4.189 4.204 -0.015 RESID 13 (R): C 178.479 178.479 178.599 -0.120 RESID 13 (R): CA 59.572 59.572 58.171 1.401 RESID 13 (R): CB 30.067 30.067 29.693 0.374 RESID 13 (R): H 8.167 8.167 7.835 0.332 RESID 14 (R): N 119.756 119.756 119.523 0.233 RESID 14 (R): HA 4.141 4.141 4.253 -0.112 RESID 14 (R): C 178.817 178.817 179.223 -0.406 RESID 14 (R): CA 59.695 59.695 57.936 1.759 RESID 14 (R): CB 29.812 29.812 29.831 -0.019 RESID 14 (R): H 8.285 8.285 7.821 0.464 RESID 15 (R): N 119.026 119.026 121.227 -2.201 RESID 15 (R): HA 4.158 4.158 4.313 -0.155 RESID 15 (R): C 178.909 178.909 178.453 0.456 RESID 15 (R): CA 59.233 59.233 59.566 -0.333 RESID 15 (R): CB 29.772 29.772 29.925 -0.153 RESID 15 (R): H 8.278 8.278 8.643 -0.365 RESID 16 (W): N 121.055 121.055 120.217 0.838 RESID 16 (W): HA 4.389 4.389 4.317 0.072 RESID 16 (W): C 178.621 178.621 177.886 0.735 RESID 16 (W): CA 61.013 61.013 59.439 1.574 RESID 16 (W): CB 28.796 28.796 29.724 -0.928 RESID 16 (W): H 8.464 8.464 7.872 0.592 RESID 17 (R): N 119.474 119.474 119.096 0.378 RESID 17 (R): HA 3.910 3.910 4.031 -0.121 RESID 17 (R): C 179.120 179.120 178.604 0.516 RESID 17 (R): CA 59.627 59.627 58.803 0.824 RESID 17 (R): CB 29.907 29.907 29.844 0.063 RESID 17 (R): H 8.537 8.537 7.812 0.725 RESID 18 (E): N 119.223 119.223 118.669 0.554 RESID 18 (E): HA 4.061 4.061 4.069 -0.008 RESID 18 (E): C 179.163 179.163 179.044 0.119 RESID 18 (E): CA 59.138 59.138 58.868 0.270 RESID 18 (E): CB 29.135 29.135 28.953 0.182 RESID 18 (E): H 8.346 8.346 7.879 0.467 RESID 19 (R): N 119.942 119.942 119.458 0.484 RESID 19 (R): HA 4.046 4.046 4.087 -0.041 RESID 19 (R): C 178.634 178.634 178.247 0.387 RESID 19 (R): CA 59.016 59.016 58.391 0.625 RESID 19 (R): CB 29.371 29.371 30.168 -0.797 RESID 19 (R): H 8.104 8.104 8.477 -0.373 RESID 20 (Q): N 118.373 118.373 119.006 -0.633 RESID 20 (Q): HA 3.892 3.892 3.872 0.020 RESID 20 (Q): C 178.465 178.465 177.300 1.165 RESID 20 (Q): CA 58.170 58.170 58.595 -0.425 RESID 20 (Q): CB 28.113 28.113 28.243 -0.130 RESID 20 (Q): H 8.044 8.044 7.649 0.395 RESID 21 (R): N 119.374 119.374 119.612 -0.238 RESID 21 (R): HA 4.034 4.034 3.958 0.076 RESID 21 (R): C 178.423 178.423 178.284 0.139 RESID 21 (R): CA 58.765 58.765 58.989 -0.224 RESID 21 (R): CB 29.676 29.676 29.932 -0.256 RESID 21 (R): H 8.079 8.079 7.470 0.609 RESID 22 (A): N 121.393 121.393 120.416 0.977 RESID 22 (A): HA 4.146 4.146 4.067 0.079 RESID 22 (A): C 179.577 179.577 178.233 1.344 RESID 22 (A): CA 54.267 54.267 54.898 -0.631 RESID 22 (A): CB 17.831 17.831 18.396 -0.566 RESID 22 (A): H 8.026 8.026 7.494 0.532 RESID 23 (A): N 119.867 119.867 120.490 -0.623 RESID 23 (A): HA 4.158 4.158 4.310 -0.152 RESID 23 (A): C 178.616 178.616 179.017 -0.401 RESID 23 (A): CA 53.714 53.714 53.725 -0.011 RESID 23 (A): CB 18.045 18.045 18.526 -0.481 RESID 23 (A): H 7.938 7.938 7.430 0.508 RESID 24 (A): N 119.652 119.652 120.683 -1.031 RESID 24 (A): HA 4.291 4.291 4.109 0.182 RESID 24 (A): C 177.528 177.528 177.692 -0.164 RESID 24 (A): CA 52.706 52.706 53.845 -1.139 RESID 24 (A): CB 18.591 18.591 19.239 -0.648 RESID 24 (A): H 7.693 7.693 8.135 -0.442 RESID 25 (A): N 121.574 121.574 120.533 1.041 RESID 25 (A): HA 4.329 4.329 4.547 -0.218 RESID 25 (A): C 176.649 176.649 175.858 0.791 RESID 25 (A): CA 52.566 52.566 50.807 1.759 RESID 25 (A): CB 18.630 18.630 20.270 -1.641 RESID 25 (A): H 7.679 7.679 7.695 -0.016 N HA C CA CB H RESID 3 (M): 0.379 0.182 -0.593 0.751 0.351 0.224 RESID 4 (A): 0.702 -0.062 0.664 -0.707 -0.400 0.200 RESID 5 (T): -0.553 0.247 -0.656 -0.873 0.594 -0.262 RESID 6 (R): 0.962 0.157 0.099 0.598 -0.307 0.211 RESID 7 (Q): 0.130 -0.036 0.363 0.339 -0.209 0.757 RESID 8 (A): 1.336 0.103 1.590 0.961 -0.638 0.405 RESID 9 (R): 0.344 0.047 0.770 0.661 0.057 0.319 RESID 10 (R): 3.853 -0.220 0.430 1.239 0.181 0.646 RESID 11 (N): -1.579 0.045 0.405 0.341 0.337 0.700 RESID 12 (R): 0.445 0.101 0.026 0.488 0.334 0.130 RESID 13 (R): 0.964 -0.015 -0.120 1.401 0.374 0.332 RESID 14 (R): 0.233 -0.112 -0.406 1.759 -0.019 0.464 RESID 15 (R): -2.201 -0.155 0.456 -0.333 -0.153 -0.365 RESID 16 (W): 0.838 0.072 0.735 1.574 -0.928 0.592 RESID 17 (R): 0.378 -0.121 0.516 0.824 0.063 0.725 RESID 18 (E): 0.554 -0.008 0.119 0.270 0.182 0.467 RESID 19 (R): 0.484 -0.041 0.387 0.625 -0.797 -0.373 RESID 20 (Q): -0.633 0.020 1.165 -0.425 -0.130 0.395 RESID 21 (R): -0.238 0.076 0.139 -0.224 -0.256 0.609 RESID 22 (A): 0.977 0.079 1.344 -0.631 -0.566 0.532 RESID 23 (A): -0.623 -0.152 -0.401 -0.011 -0.481 0.508 RESID 24 (A): -1.031 0.182 -0.164 -1.139 -0.648 -0.442 RESID 25 (A): 1.041 -0.218 0.791 1.759 -1.641 -0.016 DATA CS_STAT_INFO N RMS: 1.188 ppm Count: 23 Average Difference: -0.294 +/- 1.177 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 24 Average Difference: -0.005 +/- 0.127 ppm DATA CS_STAT_INFO C RMS: 0.665 ppm Count: 24 Average Difference: -0.292 +/- 0.610 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 24 Average Difference: -0.382 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.549 ppm Count: 24 Average Difference: 0.220 +/- 0.513 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 23 Average Difference: -0.294 +/- 0.365 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.267 -0.028 RESID 2 (A): C 179.180 179.180 179.245 -0.065 RESID 2 (A): CA 54.532 54.532 53.732 0.800 RESID 2 (A): CB 18.397 18.397 19.575 -1.178 RESID 3 (M): N 117.814 117.814 116.715 1.099 RESID 3 (M): HA 4.354 4.354 4.389 -0.035 RESID 3 (M): C 177.926 177.926 177.923 0.003 RESID 3 (M): CA 57.876 57.876 57.711 0.165 RESID 3 (M): CB 31.673 31.673 32.273 -0.600 RESID 3 (M): H 8.613 8.613 8.031 0.582 RESID 4 (A): N 122.603 122.603 123.007 -0.404 RESID 4 (A): HA 4.228 4.228 4.163 0.065 RESID 4 (A): C 179.940 179.940 178.940 1.000 RESID 4 (A): CA 54.689 54.689 55.130 -0.441 RESID 4 (A): CB 18.025 18.025 17.759 0.266 RESID 4 (A): H 8.324 8.324 8.409 -0.085 RESID 5 (T): N 112.671 112.671 114.455 -1.784 RESID 5 (T): HA 4.121 4.121 3.919 0.202 RESID 5 (T): C 176.085 176.085 176.472 -0.387 RESID 5 (T): CA 65.053 65.053 66.846 -1.793 RESID 5 (T): CB 68.989 68.989 68.397 0.592 RESID 5 (T): H 7.966 7.966 7.518 0.448 RESID 6 (R): N 122.300 122.300 120.833 1.467 RESID 6 (R): HA 4.057 4.057 4.047 0.010 RESID 6 (R): C 178.983 178.983 178.822 0.161 RESID 6 (R): CA 59.963 59.963 59.099 0.864 RESID 6 (R): CB 29.853 29.853 29.720 0.133 RESID 6 (R): H 8.244 8.244 7.776 0.468 RESID 7 (Q): N 118.940 118.940 119.206 -0.266 RESID 7 (Q): HA 4.058 4.058 4.162 -0.104 RESID 7 (Q): C 177.997 177.997 177.796 0.201 RESID 7 (Q): CA 58.735 58.735 58.279 0.457 RESID 7 (Q): CB 28.188 28.188 28.415 -0.227 RESID 7 (Q): H 8.424 8.424 8.028 0.396 RESID 8 (A): N 122.920 122.920 121.122 1.798 RESID 8 (A): HA 4.217 4.217 4.215 0.002 RESID 8 (A): C 180.837 180.837 179.691 1.146 RESID 8 (A): CA 55.319 55.319 54.859 0.460 RESID 8 (A): CB 17.695 17.695 18.395 -0.700 RESID 8 (A): H 8.306 8.306 8.185 0.121 RESID 9 (R): N 118.721 118.721 116.096 2.625 RESID 9 (R): HA 4.050 4.050 4.239 -0.189 RESID 9 (R): C 178.843 178.843 178.424 0.419 RESID 9 (R): CA 59.721 59.721 57.491 2.230 RESID 9 (R): CB 30.168 30.168 29.974 0.194 RESID 9 (R): H 8.263 8.263 7.606 0.657 RESID 10 (R): N 120.338 120.338 121.401 -1.063 RESID 10 (R): HA 4.074 4.074 4.062 0.012 RESID 10 (R): C 179.024 179.024 178.028 0.996 RESID 10 (R): CA 59.542 59.542 60.096 -0.554 RESID 10 (R): CB 29.904 29.904 30.036 -0.132 RESID 10 (R): H 8.251 8.251 8.195 0.056 RESID 11 (N): N 118.863 118.863 116.829 2.034 RESID 11 (N): HA 4.543 4.543 4.394 0.149 RESID 11 (N): C 177.279 177.279 177.801 -0.522 RESID 11 (N): CA 55.979 55.979 56.117 -0.138 RESID 11 (N): CB 37.983 37.983 37.691 0.292 RESID 11 (N): H 8.551 8.551 8.168 0.383 RESID 12 (R): N 120.917 120.917 120.826 0.091 RESID 12 (R): HA 4.079 4.079 4.138 -0.059 RESID 12 (R): C 178.488 178.488 178.280 0.208 RESID 12 (R): CA 59.787 59.787 58.665 1.122 RESID 12 (R): CB 29.937 29.937 30.350 -0.413 RESID 12 (R): H 8.253 8.253 7.671 0.582 RESID 13 (R): N 119.263 119.263 119.654 -0.391 RESID 13 (R): HA 4.189 4.189 4.179 0.010 RESID 13 (R): C 178.479 178.479 178.887 -0.408 RESID 13 (R): CA 59.572 59.572 59.888 -0.316 RESID 13 (R): CB 30.067 30.067 30.316 -0.249 RESID 13 (R): H 8.167 8.167 8.138 0.029 RESID 14 (R): N 119.756 119.756 118.735 1.021 RESID 14 (R): HA 4.141 4.141 4.019 0.122 RESID 14 (R): C 178.817 178.817 178.606 0.211 RESID 14 (R): CA 59.695 59.695 59.252 0.443 RESID 14 (R): CB 29.812 29.812 29.438 0.374 RESID 14 (R): H 8.285 8.285 8.718 -0.433 RESID 15 (R): N 119.026 119.026 119.646 -0.620 RESID 15 (R): HA 4.158 4.158 4.072 0.086 RESID 15 (R): C 178.909 178.909 178.532 0.377 RESID 15 (R): CA 59.233 59.233 59.368 -0.135 RESID 15 (R): CB 29.772 29.772 29.973 -0.201 RESID 15 (R): H 8.278 8.278 7.584 0.694 RESID 16 (W): N 121.055 121.055 119.537 1.518 RESID 16 (W): HA 4.389 4.389 4.480 -0.091 RESID 16 (W): C 178.621 178.621 178.607 0.014 RESID 16 (W): CA 61.013 61.013 59.648 1.365 RESID 16 (W): CB 28.796 28.796 29.555 -0.759 RESID 16 (W): H 8.464 8.464 7.579 0.885 RESID 17 (R): N 119.474 119.474 119.662 -0.188 RESID 17 (R): HA 3.910 3.910 4.228 -0.318 RESID 17 (R): C 179.120 179.120 178.530 0.590 RESID 17 (R): CA 59.627 59.627 58.285 1.342 RESID 17 (R): CB 29.907 29.907 29.934 -0.027 RESID 17 (R): H 8.537 8.537 8.237 0.300 RESID 18 (E): N 119.223 119.223 118.862 0.361 RESID 18 (E): HA 4.061 4.061 4.026 0.035 RESID 18 (E): C 179.163 179.163 178.968 0.195 RESID 18 (E): CA 59.138 59.138 59.215 -0.077 RESID 18 (E): CB 29.135 29.135 29.323 -0.188 RESID 18 (E): H 8.346 8.346 8.385 -0.039 RESID 19 (R): N 119.942 119.942 118.737 1.205 RESID 19 (R): HA 4.046 4.046 4.065 -0.019 RESID 19 (R): C 178.634 178.634 179.069 -0.435 RESID 19 (R): CA 59.016 59.016 59.033 -0.017 RESID 19 (R): CB 29.371 29.371 29.907 -0.536 RESID 19 (R): H 8.104 8.104 7.615 0.489 RESID 20 (Q): N 118.373 118.373 119.260 -0.887 RESID 20 (Q): HA 3.892 3.892 4.213 -0.321 RESID 20 (Q): C 178.465 178.465 178.018 0.447 RESID 20 (Q): CA 58.170 58.170 58.545 -0.375 RESID 20 (Q): CB 28.113 28.113 28.490 -0.377 RESID 20 (Q): H 8.044 8.044 7.798 0.246 RESID 21 (R): N 119.374 119.374 120.309 -0.935 RESID 21 (R): HA 4.034 4.034 4.017 0.017 RESID 21 (R): C 178.423 178.423 178.209 0.214 RESID 21 (R): CA 58.765 58.765 58.695 0.070 RESID 21 (R): CB 29.676 29.676 29.642 0.034 RESID 21 (R): H 8.079 8.079 8.304 -0.225 RESID 22 (A): N 121.393 121.393 120.342 1.051 RESID 22 (A): HA 4.146 4.146 4.108 0.038 RESID 22 (A): C 179.577 179.577 178.453 1.124 RESID 22 (A): CA 54.267 54.267 54.970 -0.703 RESID 22 (A): CB 17.831 17.831 18.469 -0.638 RESID 22 (A): H 8.026 8.026 7.528 0.498 RESID 23 (A): N 119.867 119.867 120.577 -0.710 RESID 23 (A): HA 4.158 4.158 4.152 0.006 RESID 23 (A): C 178.616 178.616 179.389 -0.773 RESID 23 (A): CA 53.714 53.714 54.027 -0.313 RESID 23 (A): CB 18.045 18.045 18.910 -0.865 RESID 23 (A): H 7.938 7.938 7.550 0.388 RESID 24 (A): N 119.652 119.652 121.704 -2.052 RESID 24 (A): HA 4.291 4.291 4.117 0.174 RESID 24 (A): C 177.528 177.528 177.790 -0.262 RESID 24 (A): CA 52.706 52.706 53.627 -0.921 RESID 24 (A): CB 18.591 18.591 19.223 -0.632 RESID 24 (A): H 7.693 7.693 8.394 -0.701 RESID 25 (A): N 121.574 121.574 120.698 0.876 RESID 25 (A): HA 4.329 4.329 4.530 -0.201 RESID 25 (A): C 176.649 176.649 175.939 0.710 RESID 25 (A): CA 52.566 52.566 51.112 1.454 RESID 25 (A): CB 18.630 18.630 20.256 -1.626 RESID 25 (A): H 7.679 7.679 7.738 -0.059 N HA C CA CB H RESID 3 (M): 1.099 -0.035 0.003 0.165 -0.600 0.582 RESID 4 (A): -0.404 0.065 1.000 -0.441 0.266 -0.085 RESID 5 (T): -1.784 0.202 -0.387 -1.793 0.592 0.448 RESID 6 (R): 1.467 0.010 0.161 0.864 0.133 0.468 RESID 7 (Q): -0.266 -0.104 0.201 0.457 -0.227 0.396 RESID 8 (A): 1.798 0.002 1.146 0.460 -0.700 0.121 RESID 9 (R): 2.625 -0.189 0.419 2.230 0.194 0.657 RESID 10 (R): -1.063 0.012 0.996 -0.554 -0.132 0.056 RESID 11 (N): 2.034 0.149 -0.522 -0.138 0.292 0.383 RESID 12 (R): 0.091 -0.059 0.208 1.122 -0.413 0.582 RESID 13 (R): -0.391 0.010 -0.408 -0.316 -0.249 0.029 RESID 14 (R): 1.021 0.122 0.211 0.443 0.374 -0.433 RESID 15 (R): -0.620 0.086 0.377 -0.135 -0.201 0.694 RESID 16 (W): 1.518 -0.091 0.014 1.365 -0.759 0.885 RESID 17 (R): -0.188 -0.318 0.590 1.342 -0.027 0.300 RESID 18 (E): 0.361 0.035 0.195 -0.077 -0.188 -0.039 RESID 19 (R): 1.205 -0.019 -0.435 -0.017 -0.536 0.489 RESID 20 (Q): -0.887 -0.321 0.447 -0.375 -0.377 0.246 RESID 21 (R): -0.935 0.017 0.214 0.070 0.034 -0.225 RESID 22 (A): 1.051 0.038 1.124 -0.703 -0.638 0.498 RESID 23 (A): -0.710 0.006 -0.773 -0.313 -0.865 0.388 RESID 24 (A): -2.052 0.174 -0.262 -0.921 -0.632 -0.701 RESID 25 (A): 0.876 -0.201 0.710 1.454 -1.626 -0.059 DATA CS_STAT_INFO N RMS: 1.250 ppm Count: 23 Average Difference: -0.254 +/- 1.251 ppm DATA CS_STAT_INFO HA RMS: 0.134 ppm Count: 24 Average Difference: 0.018 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.564 ppm Count: 24 Average Difference: -0.215 +/- 0.532 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 24 Average Difference: -0.208 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.596 ppm Count: 24 Average Difference: 0.311 +/- 0.519 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 23 Average Difference: -0.247 +/- 0.384 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.239 4.239 4.151 0.088 RESID 2 (A): C 179.180 179.180 179.725 -0.545 RESID 2 (A): CA 54.532 54.532 54.566 -0.034 RESID 2 (A): CB 18.397 18.397 19.575 -1.178 RESID 3 (M): N 117.814 117.814 118.195 -0.381 RESID 3 (M): HA 4.354 4.354 4.306 0.048 RESID 3 (M): C 177.926 177.926 177.659 0.267 RESID 3 (M): CA 57.876 57.876 57.799 0.077 RESID 3 (M): CB 31.673 31.673 32.281 -0.608 RESID 3 (M): H 8.613 8.613 8.370 0.243 RESID 4 (A): N 122.603 122.603 120.521 2.082 RESID 4 (A): HA 4.228 4.228 4.196 0.032 RESID 4 (A): C 179.940 179.940 179.104 0.836 RESID 4 (A): CA 54.689 54.689 54.788 -0.099 RESID 4 (A): CB 18.025 18.025 18.444 -0.419 RESID 4 (A): H 8.324 8.324 8.266 0.058 RESID 5 (T): N 112.671 112.671 112.413 0.258 RESID 5 (T): HA 4.121 4.121 4.115 0.006 RESID 5 (T): C 176.085 176.085 176.559 -0.474 RESID 5 (T): CA 65.053 65.053 64.712 0.341 RESID 5 (T): CB 68.989 68.989 68.884 0.105 RESID 5 (T): H 7.966 7.966 8.161 -0.195 RESID 6 (R): N 122.300 122.300 121.885 0.415 RESID 6 (R): HA 4.057 4.057 3.995 0.062 RESID 6 (R): C 178.983 178.983 178.732 0.251 RESID 6 (R): CA 59.963 59.963 58.781 1.182 RESID 6 (R): CB 29.853 29.853 29.711 0.142 RESID 6 (R): H 8.244 8.244 8.272 -0.028 RESID 7 (Q): N 118.940 118.940 119.316 -0.376 RESID 7 (Q): HA 4.058 4.058 4.095 -0.037 RESID 7 (Q): C 177.997 177.997 177.672 0.325 RESID 7 (Q): CA 58.735 58.735 58.703 0.032 RESID 7 (Q): CB 28.188 28.188 28.493 -0.305 RESID 7 (Q): H 8.424 8.424 7.769 0.655 RESID 8 (A): N 122.920 122.920 122.198 0.722 RESID 8 (A): HA 4.217 4.217 3.988 0.229 RESID 8 (A): C 180.837 180.837 179.704 1.133 RESID 8 (A): CA 55.319 55.319 54.873 0.446 RESID 8 (A): CB 17.695 17.695 18.173 -0.478 RESID 8 (A): H 8.306 8.306 7.632 0.674 RESID 9 (R): N 118.721 118.721 117.589 1.132 RESID 9 (R): HA 4.050 4.050 4.061 -0.011 RESID 9 (R): C 178.843 178.843 178.992 -0.149 RESID 9 (R): CA 59.721 59.721 59.071 0.650 RESID 9 (R): CB 30.168 30.168 29.785 0.383 RESID 9 (R): H 8.263 8.263 7.766 0.497 RESID 10 (R): N 120.338 120.338 119.781 0.557 RESID 10 (R): HA 4.074 4.074 4.138 -0.064 RESID 10 (R): C 179.024 179.024 178.697 0.327 RESID 10 (R): CA 59.542 59.542 59.550 -0.008 RESID 10 (R): CB 29.904 29.904 29.950 -0.046 RESID 10 (R): H 8.251 8.251 8.186 0.065 RESID 11 (N): N 118.863 118.863 118.243 0.620 RESID 11 (N): HA 4.543 4.543 4.478 0.065 RESID 11 (N): C 177.279 177.279 177.817 -0.538 RESID 11 (N): CA 55.979 55.979 55.932 0.047 RESID 11 (N): CB 37.983 37.983 38.147 -0.164 RESID 11 (N): H 8.551 8.551 7.976 0.575 RESID 12 (R): N 120.917 120.917 120.820 0.097 RESID 12 (R): HA 4.079 4.079 4.079 -0.000 RESID 12 (R): C 178.488 178.488 178.915 -0.427 RESID 12 (R): CA 59.787 59.787 58.662 1.125 RESID 12 (R): CB 29.937 29.937 30.150 -0.213 RESID 12 (R): H 8.253 8.253 8.425 -0.172 RESID 13 (R): N 119.263 119.263 119.652 -0.389 RESID 13 (R): HA 4.189 4.189 4.210 -0.021 RESID 13 (R): C 178.479 178.479 178.768 -0.289 RESID 13 (R): CA 59.572 59.572 58.994 0.578 RESID 13 (R): CB 30.067 30.067 29.564 0.503 RESID 13 (R): H 8.167 8.167 7.666 0.501 RESID 14 (R): N 119.756 119.756 119.002 0.754 RESID 14 (R): HA 4.141 4.141 4.090 0.051 RESID 14 (R): C 178.817 178.817 178.372 0.445 RESID 14 (R): CA 59.695 59.695 58.706 0.989 RESID 14 (R): CB 29.812 29.812 29.678 0.134 RESID 14 (R): H 8.285 8.285 8.589 -0.304 RESID 15 (R): N 119.026 119.026 120.431 -1.405 RESID 15 (R): HA 4.158 4.158 3.980 0.178 RESID 15 (R): C 178.909 178.909 178.505 0.404 RESID 15 (R): CA 59.233 59.233 59.547 -0.314 RESID 15 (R): CB 29.772 29.772 29.516 0.256 RESID 15 (R): H 8.278 8.278 7.703 0.575 RESID 16 (W): N 121.055 121.055 118.801 2.254 RESID 16 (W): HA 4.389 4.389 4.357 0.032 RESID 16 (W): C 178.621 178.621 178.904 -0.283 RESID 16 (W): CA 61.013 61.013 59.794 1.220 RESID 16 (W): CB 28.796 28.796 29.136 -0.340 RESID 16 (W): H 8.464 8.464 7.626 0.838 RESID 17 (R): N 119.474 119.474 119.353 0.121 RESID 17 (R): HA 3.910 3.910 4.114 -0.204 RESID 17 (R): C 179.120 179.120 178.469 0.651 RESID 17 (R): CA 59.627 59.627 59.103 0.524 RESID 17 (R): CB 29.907 29.907 29.662 0.245 RESID 17 (R): H 8.537 8.537 7.516 1.021 RESID 18 (E): N 119.223 119.223 117.906 1.317 RESID 18 (E): HA 4.061 4.061 4.072 -0.011 RESID 18 (E): C 179.163 179.163 178.985 0.178 RESID 18 (E): CA 59.138 59.138 58.832 0.306 RESID 18 (E): CB 29.135 29.135 29.265 -0.130 RESID 18 (E): H 8.346 8.346 8.266 0.080 RESID 19 (R): N 119.942 119.942 118.928 1.014 RESID 19 (R): HA 4.046 4.046 4.222 -0.176 RESID 19 (R): C 178.634 178.634 178.988 -0.354 RESID 19 (R): CA 59.016 59.016 58.216 0.800 RESID 19 (R): CB 29.371 29.371 30.490 -1.119 RESID 19 (R): H 8.104 8.104 8.109 -0.005 RESID 20 (Q): N 118.373 118.373 120.096 -1.723 RESID 20 (Q): HA 3.892 3.892 4.124 -0.232 RESID 20 (Q): C 178.465 178.465 177.927 0.538 RESID 20 (Q): CA 58.170 58.170 58.831 -0.661 RESID 20 (Q): CB 28.113 28.113 28.430 -0.317 RESID 20 (Q): H 8.044 8.044 7.941 0.103 RESID 21 (R): N 119.374 119.374 119.693 -0.319 RESID 21 (R): HA 4.034 4.034 3.984 0.050 RESID 21 (R): C 178.423 178.423 178.553 -0.130 RESID 21 (R): CA 58.765 58.765 59.478 -0.713 RESID 21 (R): CB 29.676 29.676 29.831 -0.155 RESID 21 (R): H 8.079 8.079 7.747 0.332 RESID 22 (A): N 121.393 121.393 121.059 0.334 RESID 22 (A): HA 4.146 4.146 4.106 0.040 RESID 22 (A): C 179.577 179.577 178.453 1.124 RESID 22 (A): CA 54.267 54.267 55.094 -0.828 RESID 22 (A): CB 17.831 17.831 18.477 -0.646 RESID 22 (A): H 8.026 8.026 7.634 0.392 RESID 23 (A): N 119.867 119.867 120.658 -0.791 RESID 23 (A): HA 4.158 4.158 4.313 -0.155 RESID 23 (A): C 178.616 178.616 179.328 -0.712 RESID 23 (A): CA 53.714 53.714 53.734 -0.020 RESID 23 (A): CB 18.045 18.045 18.699 -0.654 RESID 23 (A): H 7.938 7.938 7.562 0.376 RESID 24 (A): N 119.652 119.652 121.629 -1.977 RESID 24 (A): HA 4.291 4.291 4.092 0.199 RESID 24 (A): C 177.528 177.528 177.840 -0.312 RESID 24 (A): CA 52.706 52.706 54.153 -1.446 RESID 24 (A): CB 18.591 18.591 19.245 -0.654 RESID 24 (A): H 7.693 7.693 8.269 -0.576 RESID 25 (A): N 121.574 121.574 120.410 1.164 RESID 25 (A): HA 4.329 4.329 4.496 -0.167 RESID 25 (A): C 176.649 176.649 175.639 1.010 RESID 25 (A): CA 52.566 52.566 51.012 1.554 RESID 25 (A): CB 18.630 18.630 20.322 -1.692 RESID 25 (A): H 7.679 7.679 7.969 -0.290 N HA C CA CB H RESID 3 (M): -0.381 0.048 0.267 0.077 -0.608 0.243 RESID 4 (A): 2.082 0.032 0.836 -0.099 -0.419 0.058 RESID 5 (T): 0.258 0.006 -0.474 0.341 0.105 -0.195 RESID 6 (R): 0.415 0.062 0.251 1.182 0.142 -0.028 RESID 7 (Q): -0.376 -0.037 0.325 0.032 -0.305 0.655 RESID 8 (A): 0.722 0.229 1.133 0.446 -0.478 0.674 RESID 9 (R): 1.132 -0.011 -0.149 0.650 0.383 0.497 RESID 10 (R): 0.557 -0.064 0.327 -0.008 -0.046 0.065 RESID 11 (N): 0.620 0.065 -0.538 0.047 -0.164 0.575 RESID 12 (R): 0.097 -0.000 -0.427 1.125 -0.213 -0.172 RESID 13 (R): -0.389 -0.021 -0.289 0.578 0.503 0.501 RESID 14 (R): 0.754 0.051 0.445 0.989 0.134 -0.304 RESID 15 (R): -1.405 0.178 0.404 -0.314 0.256 0.575 RESID 16 (W): 2.254 0.032 -0.283 1.220 -0.340 0.838 RESID 17 (R): 0.121 -0.204 0.651 0.524 0.245 1.021 RESID 18 (E): 1.317 -0.011 0.178 0.306 -0.130 0.080 RESID 19 (R): 1.014 -0.176 -0.354 0.800 -1.119 -0.005 RESID 20 (Q): -1.723 -0.232 0.538 -0.661 -0.317 0.103 RESID 21 (R): -0.319 0.050 -0.130 -0.713 -0.155 0.332 RESID 22 (A): 0.334 0.040 1.124 -0.828 -0.646 0.392 RESID 23 (A): -0.791 -0.155 -0.712 -0.020 -0.654 0.376 RESID 24 (A): -1.977 0.199 -0.312 -1.446 -0.654 -0.576 RESID 25 (A): 1.164 -0.167 1.010 1.554 -1.692 -0.290 DATA CS_STAT_INFO N RMS: 1.083 ppm Count: 23 Average Difference: -0.238 +/- 1.080 ppm DATA CS_STAT_INFO HA RMS: 0.118 ppm Count: 24 Average Difference: -0.000 +/- 0.121 ppm DATA CS_STAT_INFO C RMS: 0.564 ppm Count: 24 Average Difference: -0.136 +/- 0.559 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 24 Average Difference: -0.240 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 0.597 ppm Count: 24 Average Difference: 0.306 +/- 0.523 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 23 Average Difference: -0.235 +/- 0.403 ppm