For BMRB entry 19532: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 124.662 -2.907 RESID 2 (K): HA 3.971 3.971 4.185 -0.214 RESID 2 (K): C 176.772 176.772 178.035 -1.263 RESID 2 (K): CA 59.061 59.061 57.907 1.153 RESID 2 (K): CB 31.709 31.709 32.666 -0.957 RESID 2 (K): H 8.561 8.561 8.693 -0.132 RESID 3 (T): N 113.102 113.102 115.762 -2.660 RESID 3 (T): HA 3.992 3.992 3.889 0.103 RESID 3 (T): C 174.816 174.816 176.471 -1.655 RESID 3 (T): CA 64.722 64.722 67.089 -2.367 RESID 3 (T): CB 68.109 68.109 68.366 -0.257 RESID 3 (T): H 8.021 8.021 8.270 -0.249 RESID 4 (N): N 118.987 118.987 119.295 -0.308 RESID 4 (N): HA 4.509 4.509 4.425 0.084 RESID 4 (N): C 176.357 176.357 177.509 -1.152 RESID 4 (N): CA 55.145 55.145 56.044 -0.899 RESID 4 (N): CB 37.451 37.451 38.069 -0.619 RESID 4 (N): H 7.658 7.658 7.851 -0.193 RESID 5 (L): N 118.509 118.509 120.281 -1.772 RESID 5 (L): HA 4.036 4.036 3.863 0.173 RESID 5 (L): C 177.875 177.875 178.776 -0.901 RESID 5 (L): CA 57.402 57.402 58.384 -0.982 RESID 5 (L): CB 41.100 41.100 41.402 -0.302 RESID 5 (L): H 7.795 7.795 7.889 -0.094 RESID 6 (E): N 116.513 116.513 118.652 -2.139 RESID 6 (E): HA 3.828 3.828 3.895 -0.067 RESID 6 (E): C 176.892 176.892 179.568 -2.676 RESID 6 (E): CA 59.213 59.213 59.691 -0.478 RESID 6 (E): CB 27.065 27.065 29.337 -2.272 RESID 6 (E): H 8.053 8.053 8.194 -0.141 RESID 7 (I): N 118.435 118.435 119.798 -1.363 RESID 7 (I): HA 3.674 3.674 3.828 -0.154 RESID 7 (I): C 176.630 176.630 177.840 -1.210 RESID 7 (I): CA 64.697 64.697 65.122 -0.425 RESID 7 (I): CB 36.812 36.812 38.145 -1.333 RESID 7 (I): H 7.854 7.854 7.868 -0.014 RESID 8 (I): N 119.327 119.327 121.422 -2.095 RESID 8 (I): HA 3.521 3.521 3.580 -0.059 RESID 8 (I): C 176.772 176.772 178.250 -1.478 RESID 8 (I): CA 65.329 65.329 65.974 -0.645 RESID 8 (I): CB 36.806 36.806 37.684 -0.877 RESID 8 (I): H 7.727 7.727 8.108 -0.381 RESID 9 (I): N 119.384 119.384 120.294 -0.910 RESID 9 (I): HA 3.889 3.889 3.704 0.185 RESID 9 (I): C 179.110 179.110 177.862 1.248 RESID 9 (I): CA 64.323 64.323 65.652 -1.329 RESID 9 (I): CB 36.928 36.928 38.263 -1.335 RESID 9 (I): H 7.843 7.843 8.352 -0.509 RESID 10 (L): N 124.980 124.980 120.293 4.687 RESID 10 (L): HA 3.971 3.971 3.857 0.114 RESID 10 (L): C 177.121 177.121 179.178 -2.057 RESID 10 (L): CA 58.882 58.882 58.265 0.617 RESID 10 (L): CB 41.069 41.069 41.316 -0.247 RESID 10 (L): H 8.333 8.333 7.629 0.704 RESID 11 (V): N 117.153 117.153 117.898 -0.745 RESID 11 (V): HA 3.499 3.499 3.532 -0.033 RESID 11 (V): C 177.471 177.471 178.236 -0.765 RESID 11 (V): CA 66.507 66.507 66.375 0.132 RESID 11 (V): CB 30.824 30.824 30.669 0.155 RESID 11 (V): H 8.270 8.270 8.687 -0.417 RESID 12 (E): N 116.588 116.588 119.659 -3.071 RESID 12 (E): HA 3.732 3.732 3.918 -0.186 RESID 12 (E): C 177.471 177.471 179.177 -1.706 RESID 12 (E): CA 61.018 61.018 59.973 1.045 RESID 12 (E): CB 26.937 26.937 29.303 -2.366 RESID 12 (E): H 9.137 9.137 7.797 1.340 RESID 13 (T): N 116.250 116.250 115.619 0.631 RESID 13 (T): HA 3.732 3.732 3.989 -0.257 RESID 13 (T): C 174.597 174.597 176.419 -1.822 RESID 13 (T): CA 67.291 67.291 67.046 0.245 RESID 13 (T): CB 68.249 68.249 68.743 -0.494 RESID 13 (T): H 8.527 8.527 7.918 0.609 RESID 14 (A): N 122.920 122.920 123.883 -0.963 RESID 14 (A): HA 3.943 3.943 4.058 -0.115 RESID 14 (A): C 178.455 178.455 179.957 -1.502 RESID 14 (A): CA 54.946 54.946 54.931 0.015 RESID 14 (A): CB 17.106 17.106 18.027 -0.921 RESID 14 (A): H 7.810 7.810 7.745 0.065 RESID 15 (V): N 118.461 118.461 120.287 -1.826 RESID 15 (V): HA 3.522 3.522 3.669 -0.147 RESID 15 (V): C 177.318 177.318 178.248 -0.930 RESID 15 (V): CA 66.820 66.820 66.432 0.388 RESID 15 (V): CB 30.969 30.969 32.005 -1.036 RESID 15 (V): H 8.279 8.279 8.270 0.009 RESID 16 (I): N 120.977 120.977 119.899 1.078 RESID 16 (I): HA 3.959 3.959 3.649 0.310 RESID 16 (I): C 179.667 179.667 178.016 1.651 RESID 16 (I): CA 64.513 64.513 64.388 0.125 RESID 16 (I): CB 36.631 36.631 36.858 -0.227 RESID 16 (I): H 8.513 8.513 8.110 0.403 RESID 17 (A): N 122.195 122.195 121.165 1.030 RESID 17 (A): HA 4.085 4.085 4.132 -0.047 RESID 17 (A): C 177.701 177.701 179.961 -2.260 RESID 17 (A): CA 54.890 54.890 55.268 -0.378 RESID 17 (A): CB 17.352 17.352 18.262 -0.911 RESID 17 (A): H 8.041 8.041 7.873 0.168 RESID 18 (M): N 117.769 117.769 118.433 -0.664 RESID 18 (M): HA 4.240 4.240 4.395 -0.155 RESID 18 (M): C 177.864 177.864 178.783 -0.919 RESID 18 (M): CA 58.887 58.887 59.661 -0.774 RESID 18 (M): CB 32.366 32.366 32.550 -0.183 RESID 18 (M): H 8.631 8.631 8.331 0.300 RESID 19 (E): N 115.854 115.854 119.893 -4.039 RESID 19 (E): HA 3.905 3.905 3.964 -0.059 RESID 19 (E): C 176.531 176.531 179.235 -2.704 RESID 19 (E): CA 59.333 59.333 60.045 -0.712 RESID 19 (E): CB 27.157 27.157 29.426 -2.269 RESID 19 (E): H 8.925 8.925 8.285 0.640 RESID 20 (F): N 119.967 119.967 119.069 0.898 RESID 20 (F): HA 4.178 4.178 4.315 -0.137 RESID 20 (F): C 176.051 176.051 177.227 -1.176 RESID 20 (F): CA 61.141 61.141 60.563 0.578 RESID 20 (F): CB 38.231 38.231 39.116 -0.885 RESID 20 (F): H 8.114 8.114 8.107 0.007 RESID 21 (W): N 119.487 119.487 121.668 -2.181 RESID 21 (W): HA 4.189 4.189 4.191 -0.002 RESID 21 (W): C 176.652 176.652 177.300 -0.648 RESID 21 (W): CA 60.373 60.373 60.645 -0.272 RESID 21 (W): CB 28.221 28.221 29.322 -1.101 RESID 21 (W): H 8.581 8.581 8.290 0.291 RESID 22 (L): N 116.968 116.968 120.633 -3.665 RESID 22 (L): HA 3.749 3.749 2.830 0.919 RESID 22 (L): C 177.548 177.548 178.632 -1.084 RESID 22 (L): CA 57.505 57.505 57.843 -0.337 RESID 22 (L): CB 41.329 41.329 41.126 0.203 RESID 22 (L): H 8.140 8.140 8.456 -0.316 RESID 23 (L): N 118.881 118.881 118.729 0.152 RESID 23 (L): HA 3.762 3.762 3.750 0.012 RESID 23 (L): C 177.559 177.559 179.272 -1.713 RESID 23 (L): CA 57.922 57.922 58.010 -0.088 RESID 23 (L): CB 41.351 41.351 41.742 -0.391 RESID 23 (L): H 8.109 8.109 7.658 0.451 RESID 24 (L): N 118.480 118.480 118.921 -0.441 RESID 24 (L): HA 3.707 3.707 3.679 0.028 RESID 24 (L): C 178.138 178.138 178.683 -0.545 RESID 24 (L): CA 57.727 57.727 57.853 -0.126 RESID 24 (L): CB 40.703 40.703 41.441 -0.737 RESID 24 (L): H 8.175 8.175 7.667 0.508 RESID 25 (V): N 117.639 117.639 119.708 -2.069 RESID 25 (V): HA 3.425 3.425 3.494 -0.069 RESID 25 (V): C 177.919 177.919 177.932 -0.013 RESID 25 (V): CA 66.412 66.412 67.076 -0.664 RESID 25 (V): CB 30.598 30.598 31.282 -0.684 RESID 25 (V): H 8.247 8.247 8.132 0.115 RESID 26 (I): N 119.157 119.157 118.593 0.564 RESID 26 (I): HA 3.592 3.592 3.627 -0.035 RESID 26 (I): C 178.973 178.973 178.922 0.051 RESID 26 (I): CA 64.710 64.710 65.221 -0.511 RESID 26 (I): CB 36.943 36.943 37.106 -0.163 RESID 26 (I): H 8.202 8.202 8.214 -0.012 RESID 27 (I): N 123.208 123.208 120.557 2.651 RESID 27 (I): HA 3.546 3.546 3.691 -0.145 RESID 27 (I): C 177.416 177.416 177.543 -0.127 RESID 27 (I): CA 65.361 65.361 65.320 0.041 RESID 27 (I): CB 36.861 36.861 37.986 -1.125 RESID 27 (I): H 8.744 8.744 7.804 0.940 RESID 28 (L): N 120.044 120.044 121.123 -1.079 RESID 28 (L): HA 3.973 3.973 3.901 0.072 RESID 28 (L): C 178.771 178.771 178.886 -0.115 RESID 28 (L): CA 57.575 57.575 58.519 -0.944 RESID 28 (L): CB 40.649 40.649 41.704 -1.055 RESID 28 (L): H 8.752 8.752 8.318 0.434 RESID 29 (R): N 116.435 116.435 118.066 -1.631 RESID 29 (R): HA 4.046 4.046 3.953 0.093 RESID 29 (R): C 177.555 177.555 178.830 -1.275 RESID 29 (R): CA 57.662 57.662 60.067 -2.405 RESID 29 (R): CB 29.532 29.532 29.968 -0.436 RESID 29 (R): H 8.085 8.085 8.725 -0.640 RESID 30 (T): N 113.598 113.598 116.758 -3.160 RESID 30 (T): HA 4.078 4.078 3.961 0.117 RESID 30 (T): C 175.493 175.493 176.479 -0.986 RESID 30 (T): CA 64.777 64.777 66.683 -1.906 RESID 30 (T): CB 68.437 68.437 68.645 -0.208 RESID 30 (T): H 7.874 7.874 7.520 0.354 RESID 31 (V): N 120.483 120.483 121.023 -0.540 RESID 31 (V): HA 3.866 3.866 3.546 0.320 RESID 31 (V): C 176.313 176.313 177.388 -1.075 RESID 31 (V): CA 64.224 64.224 66.611 -2.387 RESID 31 (V): CB 31.281 31.281 31.467 -0.186 RESID 31 (V): H 8.197 8.197 7.954 0.243 RESID 32 (K): N 120.587 120.587 118.184 2.403 RESID 32 (K): HA 4.200 4.200 3.999 0.201 RESID 32 (K): C 176.794 176.794 178.510 -1.716 RESID 32 (K): CA 56.963 56.963 59.426 -2.463 RESID 32 (K): CB 31.726 31.726 32.292 -0.566 RESID 32 (K): H 7.954 7.954 7.951 0.003 RESID 33 (R): N 119.980 119.980 118.385 1.595 RESID 33 (R): HA 4.225 4.225 4.009 0.216 RESID 33 (R): C 176.313 176.313 177.387 -1.074 RESID 33 (R): CA 56.264 56.264 58.743 -2.479 RESID 33 (R): CB 29.740 29.740 28.995 0.745 RESID 33 (R): H 7.877 7.877 7.891 -0.014 RESID 34 (A): N 123.682 123.682 121.075 2.607 RESID 34 (A): HA 4.277 4.277 4.163 0.114 RESID 34 (A): C 177.085 177.085 179.697 -2.612 RESID 34 (A): CA 52.523 52.523 54.331 -1.808 RESID 34 (A): CB 18.317 18.317 18.934 -0.617 RESID 34 (A): H 8.105 8.105 7.545 0.560 RESID 35 (N): N 116.786 116.786 117.011 -0.225 RESID 35 (N): HA 4.722 4.722 4.546 0.176 RESID 35 (N): C 174.979 174.979 177.970 -2.991 RESID 35 (N): CA 52.886 52.886 54.421 -1.535 RESID 35 (N): CB 38.625 38.625 37.970 0.655 RESID 35 (N): H 8.134 8.134 7.926 0.208 RESID 36 (G): N 108.843 108.843 107.751 1.092 RESID 36 (G): C 173.341 173.341 175.151 -1.810 RESID 36 (G): CA 44.888 44.888 45.307 -0.419 RESID 36 (G): H 8.113 8.113 8.169 -0.056 N HA C CA CB H RESID 3 (T): -2.660 0.103 -1.655 -2.367 -0.257 -0.249 RESID 4 (N): -0.308 0.084 -1.152 -0.899 -0.619 -0.193 RESID 5 (L): -1.772 0.173 -0.901 -0.982 -0.302 -0.094 RESID 6 (E): -2.139 -0.067 -2.676 -0.478 -2.272 -0.141 RESID 7 (I): -1.363 -0.154 -1.210 -0.425 -1.333 -0.014 RESID 8 (I): -2.095 -0.059 -1.478 -0.645 -0.877 -0.381 RESID 9 (I): -0.910 0.185 1.248 -1.329 -1.335 -0.509 RESID 10 (L): 4.687 0.114 -2.057 0.617 -0.247 0.704 RESID 11 (V): -0.745 -0.033 -0.765 0.132 0.155 -0.417 RESID 12 (E): -3.071 -0.186 -1.706 1.045 -2.366 1.340 RESID 13 (T): 0.631 -0.257 -1.822 0.245 -0.494 0.609 RESID 14 (A): -0.963 -0.115 -1.502 0.015 -0.921 0.065 RESID 15 (V): -1.826 -0.147 -0.930 0.388 -1.036 0.009 RESID 16 (I): 1.078 0.310 1.651 0.125 -0.227 0.403 RESID 17 (A): 1.030 -0.047 -2.260 -0.378 -0.911 0.168 RESID 18 (M): -0.664 -0.155 -0.919 -0.774 -0.183 0.300 RESID 19 (E): -4.039 -0.059 -2.704 -0.712 -2.269 0.640 RESID 20 (F): 0.898 -0.137 -1.176 0.578 -0.885 0.007 RESID 21 (W): -2.181 -0.002 -0.648 -0.272 -1.101 0.291 RESID 22 (L): -3.665 0.919 -1.084 -0.337 0.203 -0.316 RESID 23 (L): 0.152 0.012 -1.713 -0.088 -0.391 0.451 RESID 24 (L): -0.441 0.028 -0.545 -0.126 -0.737 0.508 RESID 25 (V): -2.069 -0.069 -0.013 -0.664 -0.684 0.115 RESID 26 (I): 0.564 -0.035 0.051 -0.511 -0.163 -0.012 RESID 27 (I): 2.651 -0.145 -0.127 0.041 -1.125 0.940 RESID 28 (L): -1.079 0.072 -0.115 -0.944 -1.055 0.434 RESID 29 (R): -1.631 0.093 -1.275 -2.405 -0.436 -0.640 RESID 30 (T): -3.160 0.117 -0.986 -1.906 -0.208 0.354 RESID 31 (V): -0.540 0.320 -1.075 -2.387 -0.186 0.243 RESID 32 (K): 2.403 0.201 -1.716 -2.463 -0.566 0.003 RESID 33 (R): 1.595 0.216 -1.074 -2.479 0.745 -0.014 RESID 34 (A): 2.607 0.114 -2.612 -1.808 -0.617 0.560 RESID 35 (N): -0.225 0.176 -2.991 -1.535 0.655 0.208 RESID 36 (G): 1.092 ----- -1.810 -0.419 ----- -0.056 DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 35 Average Difference: 0.602 +/- 1.990 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 36 Average Difference: -0.053 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.532 ppm Count: 35 Average Difference: 1.172 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 35 Average Difference: 0.657 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 34 Average Difference: 0.677 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 35 Average Difference: -0.148 +/- 0.420 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 124.201 -2.446 RESID 2 (K): HA 3.971 3.971 4.216 -0.245 RESID 2 (K): C 176.772 176.772 177.760 -0.988 RESID 2 (K): CA 59.061 59.061 58.250 0.811 RESID 2 (K): CB 31.709 31.709 32.766 -1.057 RESID 2 (K): H 8.561 8.561 8.537 0.024 RESID 3 (T): N 113.102 113.102 115.846 -2.744 RESID 3 (T): HA 3.992 3.992 3.965 0.027 RESID 3 (T): C 174.816 174.816 176.532 -1.716 RESID 3 (T): CA 64.722 64.722 65.991 -1.269 RESID 3 (T): CB 68.109 68.109 68.069 0.040 RESID 3 (T): H 8.021 8.021 8.315 -0.294 RESID 4 (N): N 118.987 118.987 119.818 -0.831 RESID 4 (N): HA 4.509 4.509 4.426 0.083 RESID 4 (N): C 176.357 176.357 177.605 -1.248 RESID 4 (N): CA 55.145 55.145 56.385 -1.240 RESID 4 (N): CB 37.451 37.451 38.370 -0.919 RESID 4 (N): H 7.658 7.658 7.651 0.007 RESID 5 (L): N 118.509 118.509 120.487 -1.978 RESID 5 (L): HA 4.036 4.036 3.855 0.181 RESID 5 (L): C 177.875 177.875 178.816 -0.941 RESID 5 (L): CA 57.402 57.402 58.252 -0.850 RESID 5 (L): CB 41.100 41.100 41.449 -0.349 RESID 5 (L): H 7.795 7.795 7.914 -0.119 RESID 6 (E): N 116.513 116.513 118.520 -2.007 RESID 6 (E): HA 3.828 3.828 3.885 -0.057 RESID 6 (E): C 176.892 176.892 179.472 -2.580 RESID 6 (E): CA 59.213 59.213 59.683 -0.470 RESID 6 (E): CB 27.065 27.065 29.361 -2.296 RESID 6 (E): H 8.053 8.053 7.897 0.156 RESID 7 (I): N 118.435 118.435 119.936 -1.501 RESID 7 (I): HA 3.674 3.674 3.772 -0.098 RESID 7 (I): C 176.630 176.630 177.900 -1.270 RESID 7 (I): CA 64.697 64.697 65.302 -0.605 RESID 7 (I): CB 36.812 36.812 38.058 -1.246 RESID 7 (I): H 7.854 7.854 7.784 0.070 RESID 8 (I): N 119.327 119.327 120.970 -1.643 RESID 8 (I): HA 3.521 3.521 3.568 -0.047 RESID 8 (I): C 176.772 176.772 178.303 -1.531 RESID 8 (I): CA 65.329 65.329 65.819 -0.490 RESID 8 (I): CB 36.806 36.806 37.578 -0.772 RESID 8 (I): H 7.727 7.727 8.199 -0.472 RESID 9 (I): N 119.384 119.384 120.463 -1.079 RESID 9 (I): HA 3.889 3.889 3.681 0.208 RESID 9 (I): C 179.110 179.110 177.823 1.287 RESID 9 (I): CA 64.323 64.323 65.726 -1.403 RESID 9 (I): CB 36.928 36.928 38.215 -1.287 RESID 9 (I): H 7.843 7.843 8.024 -0.181 RESID 10 (L): N 124.980 124.980 120.201 4.779 RESID 10 (L): HA 3.971 3.971 3.840 0.131 RESID 10 (L): C 177.121 177.121 179.070 -1.949 RESID 10 (L): CA 58.882 58.882 58.400 0.482 RESID 10 (L): CB 41.069 41.069 41.442 -0.373 RESID 10 (L): H 8.333 8.333 7.627 0.706 RESID 11 (V): N 117.153 117.153 118.134 -0.981 RESID 11 (V): HA 3.499 3.499 3.447 0.052 RESID 11 (V): C 177.471 177.471 178.025 -0.554 RESID 11 (V): CA 66.507 66.507 66.892 -0.385 RESID 11 (V): CB 30.824 30.824 31.380 -0.556 RESID 11 (V): H 8.270 8.270 8.733 -0.463 RESID 12 (E): N 116.588 116.588 119.786 -3.198 RESID 12 (E): HA 3.732 3.732 3.870 -0.138 RESID 12 (E): C 177.471 177.471 179.045 -1.574 RESID 12 (E): CA 61.018 61.018 60.192 0.826 RESID 12 (E): CB 26.937 26.937 29.254 -2.317 RESID 12 (E): H 9.137 9.137 7.785 1.352 RESID 13 (T): N 116.250 116.250 115.752 0.498 RESID 13 (T): HA 3.732 3.732 3.990 -0.258 RESID 13 (T): C 174.597 174.597 176.421 -1.824 RESID 13 (T): CA 67.291 67.291 66.289 1.002 RESID 13 (T): CB 68.249 68.249 68.290 -0.041 RESID 13 (T): H 8.527 8.527 7.947 0.580 RESID 14 (A): N 122.920 122.920 123.391 -0.471 RESID 14 (A): HA 3.943 3.943 4.062 -0.119 RESID 14 (A): C 178.455 178.455 179.996 -1.541 RESID 14 (A): CA 54.946 54.946 54.903 0.043 RESID 14 (A): CB 17.106 17.106 18.044 -0.938 RESID 14 (A): H 7.810 7.810 7.742 0.068 RESID 15 (V): N 118.461 118.461 120.564 -2.103 RESID 15 (V): HA 3.522 3.522 3.815 -0.293 RESID 15 (V): C 177.318 177.318 178.437 -1.119 RESID 15 (V): CA 66.820 66.820 65.797 1.023 RESID 15 (V): CB 30.969 30.969 31.440 -0.471 RESID 15 (V): H 8.279 8.279 8.263 0.016 RESID 16 (I): N 120.977 120.977 120.279 0.698 RESID 16 (I): HA 3.959 3.959 3.784 0.175 RESID 16 (I): C 179.667 179.667 178.156 1.511 RESID 16 (I): CA 64.513 64.513 64.566 -0.053 RESID 16 (I): CB 36.631 36.631 36.837 -0.205 RESID 16 (I): H 8.513 8.513 8.239 0.274 RESID 17 (A): N 122.195 122.195 121.221 0.974 RESID 17 (A): HA 4.085 4.085 4.146 -0.061 RESID 17 (A): C 177.701 177.701 179.913 -2.212 RESID 17 (A): CA 54.890 54.890 55.234 -0.344 RESID 17 (A): CB 17.352 17.352 18.270 -0.918 RESID 17 (A): H 8.041 8.041 7.867 0.174 RESID 18 (M): N 117.769 117.769 118.621 -0.852 RESID 18 (M): HA 4.240 4.240 4.381 -0.141 RESID 18 (M): C 177.864 177.864 178.737 -0.873 RESID 18 (M): CA 58.887 58.887 59.759 -0.872 RESID 18 (M): CB 32.366 32.366 32.660 -0.294 RESID 18 (M): H 8.631 8.631 8.374 0.257 RESID 19 (E): N 115.854 115.854 120.007 -4.153 RESID 19 (E): HA 3.905 3.905 3.924 -0.019 RESID 19 (E): C 176.531 176.531 179.164 -2.633 RESID 19 (E): CA 59.333 59.333 59.435 -0.102 RESID 19 (E): CB 27.157 27.157 29.354 -2.197 RESID 19 (E): H 8.925 8.925 8.259 0.666 RESID 20 (F): N 119.967 119.967 119.376 0.591 RESID 20 (F): HA 4.178 4.178 4.291 -0.113 RESID 20 (F): C 176.051 176.051 177.002 -0.951 RESID 20 (F): CA 61.141 61.141 60.616 0.525 RESID 20 (F): CB 38.231 38.231 39.317 -1.086 RESID 20 (F): H 8.114 8.114 8.087 0.027 RESID 21 (W): N 119.487 119.487 121.549 -2.062 RESID 21 (W): HA 4.189 4.189 4.214 -0.025 RESID 21 (W): C 176.652 176.652 177.333 -0.681 RESID 21 (W): CA 60.373 60.373 60.613 -0.240 RESID 21 (W): CB 28.221 28.221 29.309 -1.088 RESID 21 (W): H 8.581 8.581 8.357 0.224 RESID 22 (L): N 116.968 116.968 120.494 -3.526 RESID 22 (L): HA 3.749 3.749 2.781 0.968 RESID 22 (L): C 177.548 177.548 178.624 -1.076 RESID 22 (L): CA 57.505 57.505 57.792 -0.287 RESID 22 (L): CB 41.329 41.329 41.058 0.271 RESID 22 (L): H 8.140 8.140 8.365 -0.225 RESID 23 (L): N 118.881 118.881 118.800 0.081 RESID 23 (L): HA 3.762 3.762 3.724 0.038 RESID 23 (L): C 177.559 177.559 179.206 -1.647 RESID 23 (L): CA 57.922 57.922 58.032 -0.110 RESID 23 (L): CB 41.351 41.351 41.709 -0.357 RESID 23 (L): H 8.109 8.109 7.674 0.435 RESID 24 (L): N 118.480 118.480 118.743 -0.263 RESID 24 (L): HA 3.707 3.707 3.677 0.030 RESID 24 (L): C 178.138 178.138 178.861 -0.723 RESID 24 (L): CA 57.727 57.727 57.767 -0.040 RESID 24 (L): CB 40.703 40.703 41.492 -0.789 RESID 24 (L): H 8.175 8.175 7.546 0.629 RESID 25 (V): N 117.639 117.639 120.042 -2.403 RESID 25 (V): HA 3.425 3.425 3.556 -0.131 RESID 25 (V): C 177.919 177.919 177.699 0.220 RESID 25 (V): CA 66.412 66.412 66.612 -0.200 RESID 25 (V): CB 30.598 30.598 31.381 -0.783 RESID 25 (V): H 8.247 8.247 8.000 0.247 RESID 26 (I): N 119.157 119.157 118.839 0.318 RESID 26 (I): HA 3.592 3.592 3.597 -0.005 RESID 26 (I): C 178.973 178.973 178.731 0.242 RESID 26 (I): CA 64.710 64.710 65.228 -0.518 RESID 26 (I): CB 36.943 36.943 37.243 -0.300 RESID 26 (I): H 8.202 8.202 8.229 -0.027 RESID 27 (I): N 123.208 123.208 120.383 2.825 RESID 27 (I): HA 3.546 3.546 3.703 -0.157 RESID 27 (I): C 177.416 177.416 177.563 -0.147 RESID 27 (I): CA 65.361 65.361 65.242 0.119 RESID 27 (I): CB 36.861 36.861 37.953 -1.092 RESID 27 (I): H 8.744 8.744 7.999 0.745 RESID 28 (L): N 120.044 120.044 121.159 -1.115 RESID 28 (L): HA 3.973 3.973 3.927 0.046 RESID 28 (L): C 178.771 178.771 178.854 -0.083 RESID 28 (L): CA 57.575 57.575 58.387 -0.812 RESID 28 (L): CB 40.649 40.649 41.731 -1.082 RESID 28 (L): H 8.752 8.752 8.136 0.616 RESID 29 (R): N 116.435 116.435 118.235 -1.800 RESID 29 (R): HA 4.046 4.046 3.969 0.077 RESID 29 (R): C 177.555 177.555 178.865 -1.310 RESID 29 (R): CA 57.662 57.662 59.878 -2.216 RESID 29 (R): CB 29.532 29.532 29.940 -0.408 RESID 29 (R): H 8.085 8.085 8.728 -0.643 RESID 30 (T): N 113.598 113.598 116.266 -2.668 RESID 30 (T): HA 4.078 4.078 4.028 0.050 RESID 30 (T): C 175.493 175.493 176.438 -0.945 RESID 30 (T): CA 64.777 64.777 66.234 -1.457 RESID 30 (T): CB 68.437 68.437 68.274 0.163 RESID 30 (T): H 7.874 7.874 7.537 0.337 RESID 31 (V): N 120.483 120.483 120.704 -0.221 RESID 31 (V): HA 3.866 3.866 3.552 0.314 RESID 31 (V): C 176.313 176.313 177.785 -1.472 RESID 31 (V): CA 64.224 64.224 66.519 -2.295 RESID 31 (V): CB 31.281 31.281 31.568 -0.287 RESID 31 (V): H 8.197 8.197 7.848 0.349 RESID 32 (K): N 120.587 120.587 118.224 2.363 RESID 32 (K): HA 4.200 4.200 4.013 0.187 RESID 32 (K): C 176.794 176.794 178.349 -1.555 RESID 32 (K): CA 56.963 56.963 59.479 -2.516 RESID 32 (K): CB 31.726 31.726 32.269 -0.543 RESID 32 (K): H 7.954 7.954 7.937 0.017 RESID 33 (R): N 119.980 119.980 118.926 1.054 RESID 33 (R): HA 4.225 4.225 4.008 0.217 RESID 33 (R): C 176.313 176.313 177.657 -1.344 RESID 33 (R): CA 56.264 56.264 58.889 -2.625 RESID 33 (R): CB 29.740 29.740 28.933 0.807 RESID 33 (R): H 7.877 7.877 8.099 -0.222 RESID 34 (A): N 123.682 123.682 120.378 3.304 RESID 34 (A): HA 4.277 4.277 4.188 0.089 RESID 34 (A): C 177.085 177.085 179.294 -2.209 RESID 34 (A): CA 52.523 52.523 54.485 -1.962 RESID 34 (A): CB 18.317 18.317 18.608 -0.291 RESID 34 (A): H 8.105 8.105 7.590 0.515 RESID 35 (N): N 116.786 116.786 117.246 -0.460 RESID 35 (N): HA 4.722 4.722 4.518 0.204 RESID 35 (N): C 174.979 174.979 177.943 -2.964 RESID 35 (N): CA 52.886 52.886 55.367 -2.481 RESID 35 (N): CB 38.625 38.625 38.303 0.322 RESID 35 (N): H 8.134 8.134 7.905 0.229 RESID 36 (G): N 108.843 108.843 107.366 1.477 RESID 36 (G): C 173.341 173.341 174.532 -1.191 RESID 36 (G): CA 44.888 44.888 45.864 -0.976 RESID 36 (G): H 8.113 8.113 8.113 0.000 N HA C CA CB H RESID 3 (T): -2.744 0.027 -1.716 -1.269 0.040 -0.294 RESID 4 (N): -0.831 0.083 -1.248 -1.240 -0.919 0.007 RESID 5 (L): -1.978 0.181 -0.941 -0.850 -0.349 -0.119 RESID 6 (E): -2.007 -0.057 -2.580 -0.470 -2.296 0.156 RESID 7 (I): -1.501 -0.098 -1.270 -0.605 -1.246 0.070 RESID 8 (I): -1.643 -0.047 -1.531 -0.490 -0.772 -0.472 RESID 9 (I): -1.079 0.208 1.287 -1.403 -1.287 -0.181 RESID 10 (L): 4.779 0.131 -1.949 0.482 -0.373 0.706 RESID 11 (V): -0.981 0.052 -0.554 -0.385 -0.556 -0.463 RESID 12 (E): -3.198 -0.138 -1.574 0.826 -2.317 1.352 RESID 13 (T): 0.498 -0.258 -1.824 1.002 -0.041 0.580 RESID 14 (A): -0.471 -0.119 -1.541 0.043 -0.938 0.068 RESID 15 (V): -2.103 -0.293 -1.119 1.023 -0.471 0.016 RESID 16 (I): 0.698 0.175 1.511 -0.053 -0.205 0.274 RESID 17 (A): 0.974 -0.061 -2.212 -0.344 -0.918 0.174 RESID 18 (M): -0.852 -0.141 -0.873 -0.872 -0.294 0.257 RESID 19 (E): -4.153 -0.019 -2.633 -0.102 -2.197 0.666 RESID 20 (F): 0.591 -0.113 -0.951 0.525 -1.086 0.027 RESID 21 (W): -2.062 -0.025 -0.681 -0.240 -1.088 0.224 RESID 22 (L): -3.526 0.968 -1.076 -0.287 0.271 -0.225 RESID 23 (L): 0.081 0.038 -1.647 -0.110 -0.357 0.435 RESID 24 (L): -0.263 0.030 -0.723 -0.040 -0.789 0.629 RESID 25 (V): -2.403 -0.131 0.220 -0.200 -0.783 0.247 RESID 26 (I): 0.318 -0.005 0.242 -0.518 -0.300 -0.027 RESID 27 (I): 2.825 -0.157 -0.147 0.119 -1.092 0.745 RESID 28 (L): -1.115 0.046 -0.083 -0.812 -1.082 0.616 RESID 29 (R): -1.800 0.077 -1.310 -2.216 -0.408 -0.643 RESID 30 (T): -2.668 0.050 -0.945 -1.457 0.163 0.337 RESID 31 (V): -0.221 0.314 -1.472 -2.295 -0.287 0.349 RESID 32 (K): 2.363 0.187 -1.555 -2.516 -0.543 0.017 RESID 33 (R): 1.054 0.217 -1.344 -2.625 0.807 -0.222 RESID 34 (A): 3.304 0.089 -2.209 -1.962 -0.291 0.515 RESID 35 (N): -0.460 0.204 -2.964 -2.481 0.322 0.229 RESID 36 (G): 1.477 ----- -1.191 -0.976 ----- 0.000 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 35 Average Difference: 0.616 +/- 2.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 36 Average Difference: -0.047 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.483 ppm Count: 35 Average Difference: 1.131 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 35 Average Difference: 0.628 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 34 Average Difference: 0.669 +/- 0.704 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 35 Average Difference: -0.174 +/- 0.403 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 123.309 -1.554 RESID 2 (K): HA 3.971 3.971 4.172 -0.201 RESID 2 (K): C 176.772 176.772 177.900 -1.128 RESID 2 (K): CA 59.061 59.061 58.114 0.947 RESID 2 (K): CB 31.709 31.709 32.503 -0.794 RESID 2 (K): H 8.561 8.561 8.585 -0.024 RESID 3 (T): N 113.102 113.102 115.656 -2.554 RESID 3 (T): HA 3.992 3.992 3.921 0.071 RESID 3 (T): C 174.816 174.816 176.556 -1.740 RESID 3 (T): CA 64.722 64.722 67.109 -2.388 RESID 3 (T): CB 68.109 68.109 68.345 -0.236 RESID 3 (T): H 8.021 8.021 8.247 -0.226 RESID 4 (N): N 118.987 118.987 119.727 -0.740 RESID 4 (N): HA 4.509 4.509 4.453 0.056 RESID 4 (N): C 176.357 176.357 177.463 -1.106 RESID 4 (N): CA 55.145 55.145 56.111 -0.966 RESID 4 (N): CB 37.451 37.451 38.163 -0.712 RESID 4 (N): H 7.658 7.658 7.641 0.017 RESID 5 (L): N 118.509 118.509 120.517 -2.008 RESID 5 (L): HA 4.036 4.036 3.850 0.186 RESID 5 (L): C 177.875 177.875 178.812 -0.937 RESID 5 (L): CA 57.402 57.402 58.400 -0.998 RESID 5 (L): CB 41.100 41.100 41.404 -0.304 RESID 5 (L): H 7.795 7.795 7.797 -0.002 RESID 6 (E): N 116.513 116.513 118.618 -2.105 RESID 6 (E): HA 3.828 3.828 3.891 -0.063 RESID 6 (E): C 176.892 176.892 179.473 -2.581 RESID 6 (E): CA 59.213 59.213 59.711 -0.498 RESID 6 (E): CB 27.065 27.065 29.351 -2.286 RESID 6 (E): H 8.053 8.053 8.077 -0.024 RESID 7 (I): N 118.435 118.435 119.897 -1.462 RESID 7 (I): HA 3.674 3.674 3.778 -0.104 RESID 7 (I): C 176.630 176.630 177.888 -1.258 RESID 7 (I): CA 64.697 64.697 65.276 -0.579 RESID 7 (I): CB 36.812 36.812 38.050 -1.238 RESID 7 (I): H 7.854 7.854 7.775 0.079 RESID 8 (I): N 119.327 119.327 120.976 -1.649 RESID 8 (I): HA 3.521 3.521 3.570 -0.049 RESID 8 (I): C 176.772 176.772 178.311 -1.539 RESID 8 (I): CA 65.329 65.329 65.806 -0.478 RESID 8 (I): CB 36.806 36.806 37.578 -0.772 RESID 8 (I): H 7.727 7.727 8.089 -0.362 RESID 9 (I): N 119.384 119.384 120.440 -1.056 RESID 9 (I): HA 3.889 3.889 3.681 0.208 RESID 9 (I): C 179.110 179.110 177.809 1.301 RESID 9 (I): CA 64.323 64.323 65.730 -1.407 RESID 9 (I): CB 36.928 36.928 38.231 -1.303 RESID 9 (I): H 7.843 7.843 8.028 -0.185 RESID 10 (L): N 124.980 124.980 120.261 4.719 RESID 10 (L): HA 3.971 3.971 3.859 0.112 RESID 10 (L): C 177.121 177.121 179.203 -2.082 RESID 10 (L): CA 58.882 58.882 58.268 0.614 RESID 10 (L): CB 41.069 41.069 41.281 -0.212 RESID 10 (L): H 8.333 8.333 7.648 0.685 RESID 11 (V): N 117.153 117.153 117.793 -0.640 RESID 11 (V): HA 3.499 3.499 3.541 -0.042 RESID 11 (V): C 177.471 177.471 178.268 -0.797 RESID 11 (V): CA 66.507 66.507 66.339 0.168 RESID 11 (V): CB 30.824 30.824 30.624 0.200 RESID 11 (V): H 8.270 8.270 8.739 -0.469 RESID 12 (E): N 116.588 116.588 120.214 -3.626 RESID 12 (E): HA 3.732 3.732 3.883 -0.151 RESID 12 (E): C 177.471 177.471 179.243 -1.772 RESID 12 (E): CA 61.018 61.018 60.404 0.614 RESID 12 (E): CB 26.937 26.937 29.377 -2.440 RESID 12 (E): H 9.137 9.137 7.843 1.294 RESID 13 (T): N 116.250 116.250 116.146 0.104 RESID 13 (T): HA 3.732 3.732 3.955 -0.223 RESID 13 (T): C 174.597 174.597 176.366 -1.769 RESID 13 (T): CA 67.291 67.291 67.106 0.185 RESID 13 (T): CB 68.249 68.249 68.680 -0.431 RESID 13 (T): H 8.527 8.527 7.953 0.574 RESID 14 (A): N 122.920 122.920 123.463 -0.543 RESID 14 (A): HA 3.943 3.943 4.055 -0.112 RESID 14 (A): C 178.455 178.455 179.739 -1.284 RESID 14 (A): CA 54.946 54.946 54.877 0.069 RESID 14 (A): CB 17.106 17.106 18.071 -0.965 RESID 14 (A): H 7.810 7.810 7.699 0.111 RESID 15 (V): N 118.461 118.461 120.329 -1.868 RESID 15 (V): HA 3.522 3.522 3.673 -0.151 RESID 15 (V): C 177.318 177.318 178.231 -0.913 RESID 15 (V): CA 66.820 66.820 66.408 0.412 RESID 15 (V): CB 30.969 30.969 32.022 -1.053 RESID 15 (V): H 8.279 8.279 8.241 0.038 RESID 16 (I): N 120.977 120.977 119.792 1.185 RESID 16 (I): HA 3.959 3.959 3.787 0.172 RESID 16 (I): C 179.667 179.667 178.035 1.632 RESID 16 (I): CA 64.513 64.513 64.405 0.108 RESID 16 (I): CB 36.631 36.631 36.939 -0.308 RESID 16 (I): H 8.513 8.513 8.191 0.322 RESID 17 (A): N 122.195 122.195 121.236 0.959 RESID 17 (A): HA 4.085 4.085 4.187 -0.102 RESID 17 (A): C 177.701 177.701 179.900 -2.199 RESID 17 (A): CA 54.890 54.890 55.246 -0.356 RESID 17 (A): CB 17.352 17.352 18.279 -0.927 RESID 17 (A): H 8.041 8.041 7.877 0.164 RESID 18 (M): N 117.769 117.769 118.620 -0.851 RESID 18 (M): HA 4.240 4.240 4.362 -0.122 RESID 18 (M): C 177.864 177.864 178.730 -0.866 RESID 18 (M): CA 58.887 58.887 59.748 -0.861 RESID 18 (M): CB 32.366 32.366 32.653 -0.287 RESID 18 (M): H 8.631 8.631 8.374 0.257 RESID 19 (E): N 115.854 115.854 120.045 -4.191 RESID 19 (E): HA 3.905 3.905 3.937 -0.032 RESID 19 (E): C 176.531 176.531 179.212 -2.681 RESID 19 (E): CA 59.333 59.333 59.423 -0.090 RESID 19 (E): CB 27.157 27.157 29.351 -2.194 RESID 19 (E): H 8.925 8.925 8.267 0.658 RESID 20 (F): N 119.967 119.967 119.336 0.631 RESID 20 (F): HA 4.178 4.178 4.324 -0.146 RESID 20 (F): C 176.051 176.051 177.090 -1.039 RESID 20 (F): CA 61.141 61.141 59.527 1.614 RESID 20 (F): CB 38.231 38.231 39.062 -0.831 RESID 20 (F): H 8.114 8.114 8.092 0.022 RESID 21 (W): N 119.487 119.487 121.681 -2.194 RESID 21 (W): HA 4.189 4.189 4.141 0.048 RESID 21 (W): C 176.652 176.652 177.397 -0.745 RESID 21 (W): CA 60.373 60.373 60.640 -0.267 RESID 21 (W): CB 28.221 28.221 29.280 -1.059 RESID 21 (W): H 8.581 8.581 8.299 0.282 RESID 22 (L): N 116.968 116.968 120.578 -3.610 RESID 22 (L): HA 3.749 3.749 2.809 0.940 RESID 22 (L): C 177.548 177.548 178.656 -1.108 RESID 22 (L): CA 57.505 57.505 57.812 -0.307 RESID 22 (L): CB 41.329 41.329 41.075 0.254 RESID 22 (L): H 8.140 8.140 8.390 -0.250 RESID 23 (L): N 118.881 118.881 118.832 0.049 RESID 23 (L): HA 3.762 3.762 3.781 -0.019 RESID 23 (L): C 177.559 177.559 179.321 -1.762 RESID 23 (L): CA 57.922 57.922 58.089 -0.167 RESID 23 (L): CB 41.351 41.351 41.810 -0.459 RESID 23 (L): H 8.109 8.109 7.741 0.368 RESID 24 (L): N 118.480 118.480 119.023 -0.543 RESID 24 (L): HA 3.707 3.707 3.770 -0.063 RESID 24 (L): C 178.138 178.138 178.730 -0.592 RESID 24 (L): CA 57.727 57.727 57.924 -0.197 RESID 24 (L): CB 40.703 40.703 41.623 -0.920 RESID 24 (L): H 8.175 8.175 7.712 0.463 RESID 25 (V): N 117.639 117.639 119.814 -2.175 RESID 25 (V): HA 3.425 3.425 3.424 0.001 RESID 25 (V): C 177.919 177.919 177.566 0.353 RESID 25 (V): CA 66.412 66.412 67.361 -0.949 RESID 25 (V): CB 30.598 30.598 31.750 -1.152 RESID 25 (V): H 8.247 8.247 8.017 0.230 RESID 26 (I): N 119.157 119.157 118.750 0.407 RESID 26 (I): HA 3.592 3.592 3.642 -0.050 RESID 26 (I): C 178.973 178.973 178.593 0.380 RESID 26 (I): CA 64.710 64.710 65.193 -0.483 RESID 26 (I): CB 36.943 36.943 37.230 -0.287 RESID 26 (I): H 8.202 8.202 8.247 -0.045 RESID 27 (I): N 123.208 123.208 120.488 2.720 RESID 27 (I): HA 3.546 3.546 3.720 -0.174 RESID 27 (I): C 177.416 177.416 177.569 -0.153 RESID 27 (I): CA 65.361 65.361 65.306 0.055 RESID 27 (I): CB 36.861 36.861 38.011 -1.149 RESID 27 (I): H 8.744 8.744 7.945 0.799 RESID 28 (L): N 120.044 120.044 121.173 -1.129 RESID 28 (L): HA 3.973 3.973 3.922 0.051 RESID 28 (L): C 178.771 178.771 178.886 -0.115 RESID 28 (L): CA 57.575 57.575 58.464 -0.889 RESID 28 (L): CB 40.649 40.649 41.718 -1.069 RESID 28 (L): H 8.752 8.752 8.235 0.517 RESID 29 (R): N 116.435 116.435 118.140 -1.705 RESID 29 (R): HA 4.046 4.046 3.966 0.080 RESID 29 (R): C 177.555 177.555 178.836 -1.281 RESID 29 (R): CA 57.662 57.662 60.070 -2.408 RESID 29 (R): CB 29.532 29.532 29.994 -0.462 RESID 29 (R): H 8.085 8.085 8.739 -0.654 RESID 30 (T): N 113.598 113.598 116.964 -3.366 RESID 30 (T): HA 4.078 4.078 3.964 0.114 RESID 30 (T): C 175.493 175.493 176.412 -0.919 RESID 30 (T): CA 64.777 64.777 66.730 -1.953 RESID 30 (T): CB 68.437 68.437 68.676 -0.239 RESID 30 (T): H 7.874 7.874 7.550 0.324 RESID 31 (V): N 120.483 120.483 121.304 -0.821 RESID 31 (V): HA 3.866 3.866 3.493 0.373 RESID 31 (V): C 176.313 176.313 177.618 -1.305 RESID 31 (V): CA 64.224 64.224 66.525 -2.301 RESID 31 (V): CB 31.281 31.281 31.635 -0.354 RESID 31 (V): H 8.197 8.197 7.905 0.292 RESID 32 (K): N 120.587 120.587 117.886 2.701 RESID 32 (K): HA 4.200 4.200 4.005 0.195 RESID 32 (K): C 176.794 176.794 177.717 -0.923 RESID 32 (K): CA 56.963 56.963 59.253 -2.290 RESID 32 (K): CB 31.726 31.726 32.264 -0.538 RESID 32 (K): H 7.954 7.954 7.960 -0.006 RESID 33 (R): N 119.980 119.980 117.669 2.311 RESID 33 (R): HA 4.225 4.225 4.043 0.182 RESID 33 (R): C 176.313 176.313 177.869 -1.556 RESID 33 (R): CA 56.264 56.264 58.666 -2.402 RESID 33 (R): CB 29.740 29.740 29.293 0.447 RESID 33 (R): H 7.877 7.877 7.952 -0.075 RESID 34 (A): N 123.682 123.682 121.199 2.483 RESID 34 (A): HA 4.277 4.277 4.209 0.068 RESID 34 (A): C 177.085 177.085 178.832 -1.747 RESID 34 (A): CA 52.523 52.523 54.191 -1.668 RESID 34 (A): CB 18.317 18.317 18.336 -0.019 RESID 34 (A): H 8.105 8.105 7.421 0.684 RESID 35 (N): N 116.786 116.786 115.821 0.965 RESID 35 (N): HA 4.722 4.722 4.551 0.171 RESID 35 (N): C 174.979 174.979 176.369 -1.390 RESID 35 (N): CA 52.886 52.886 54.211 -1.325 RESID 35 (N): CB 38.625 38.625 38.263 0.362 RESID 35 (N): H 8.134 8.134 7.754 0.380 RESID 36 (G): N 108.843 108.843 107.280 1.563 RESID 36 (G): C 173.341 173.341 173.552 -0.211 RESID 36 (G): CA 44.888 44.888 44.936 -0.048 RESID 36 (G): H 8.113 8.113 7.257 0.856 N HA C CA CB H RESID 3 (T): -2.554 0.071 -1.740 -2.388 -0.236 -0.226 RESID 4 (N): -0.740 0.056 -1.106 -0.966 -0.712 0.017 RESID 5 (L): -2.008 0.186 -0.937 -0.998 -0.304 -0.002 RESID 6 (E): -2.105 -0.063 -2.581 -0.498 -2.286 -0.024 RESID 7 (I): -1.462 -0.104 -1.258 -0.579 -1.238 0.079 RESID 8 (I): -1.649 -0.049 -1.539 -0.478 -0.772 -0.362 RESID 9 (I): -1.056 0.208 1.301 -1.407 -1.303 -0.185 RESID 10 (L): 4.719 0.112 -2.082 0.614 -0.212 0.685 RESID 11 (V): -0.640 -0.042 -0.797 0.168 0.200 -0.469 RESID 12 (E): -3.626 -0.151 -1.772 0.614 -2.440 1.294 RESID 13 (T): 0.104 -0.223 -1.769 0.185 -0.431 0.574 RESID 14 (A): -0.543 -0.112 -1.284 0.069 -0.965 0.111 RESID 15 (V): -1.868 -0.151 -0.913 0.412 -1.053 0.038 RESID 16 (I): 1.185 0.172 1.632 0.108 -0.308 0.322 RESID 17 (A): 0.959 -0.102 -2.199 -0.356 -0.927 0.164 RESID 18 (M): -0.851 -0.122 -0.866 -0.861 -0.287 0.257 RESID 19 (E): -4.191 -0.032 -2.681 -0.090 -2.194 0.658 RESID 20 (F): 0.631 -0.146 -1.039 1.614 -0.831 0.022 RESID 21 (W): -2.194 0.048 -0.745 -0.267 -1.059 0.282 RESID 22 (L): -3.610 0.940 -1.108 -0.307 0.254 -0.250 RESID 23 (L): 0.049 -0.019 -1.762 -0.167 -0.459 0.368 RESID 24 (L): -0.543 -0.063 -0.592 -0.197 -0.920 0.463 RESID 25 (V): -2.175 0.001 0.353 -0.949 -1.152 0.230 RESID 26 (I): 0.407 -0.050 0.380 -0.483 -0.287 -0.045 RESID 27 (I): 2.720 -0.174 -0.153 0.055 -1.149 0.799 RESID 28 (L): -1.129 0.051 -0.115 -0.889 -1.069 0.517 RESID 29 (R): -1.705 0.080 -1.281 -2.408 -0.462 -0.654 RESID 30 (T): -3.366 0.114 -0.919 -1.953 -0.239 0.324 RESID 31 (V): -0.821 0.373 -1.305 -2.301 -0.354 0.292 RESID 32 (K): 2.701 0.195 -0.923 -2.290 -0.538 -0.006 RESID 33 (R): 2.311 0.182 -1.556 -2.402 0.447 -0.075 RESID 34 (A): 2.483 0.068 -1.747 -1.668 -0.019 0.684 RESID 35 (N): 0.965 0.171 -1.390 -1.325 0.362 0.380 RESID 36 (G): 1.563 ----- -0.211 -0.048 ----- 0.856 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 35 Average Difference: 0.560 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 36 Average Difference: -0.028 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.383 ppm Count: 35 Average Difference: 1.024 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 35 Average Difference: 0.614 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 34 Average Difference: 0.698 +/- 0.690 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 35 Average Difference: -0.203 +/- 0.404 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 123.436 -1.681 RESID 2 (K): HA 3.971 3.971 4.072 -0.101 RESID 2 (K): C 176.772 176.772 178.048 -1.276 RESID 2 (K): CA 59.061 59.061 58.434 0.627 RESID 2 (K): CB 31.709 31.709 32.434 -0.725 RESID 2 (K): H 8.561 8.561 8.605 -0.044 RESID 3 (T): N 113.102 113.102 115.433 -2.331 RESID 3 (T): HA 3.992 3.992 3.874 0.118 RESID 3 (T): C 174.816 174.816 176.441 -1.625 RESID 3 (T): CA 64.722 64.722 66.465 -1.743 RESID 3 (T): CB 68.109 68.109 68.308 -0.199 RESID 3 (T): H 8.021 8.021 8.140 -0.119 RESID 4 (N): N 118.987 118.987 119.934 -0.947 RESID 4 (N): HA 4.509 4.509 4.352 0.157 RESID 4 (N): C 176.357 176.357 177.862 -1.505 RESID 4 (N): CA 55.145 55.145 56.116 -0.971 RESID 4 (N): CB 37.451 37.451 38.395 -0.944 RESID 4 (N): H 7.658 7.658 7.774 -0.116 RESID 5 (L): N 118.509 118.509 120.240 -1.731 RESID 5 (L): HA 4.036 4.036 3.845 0.191 RESID 5 (L): C 177.875 177.875 178.733 -0.858 RESID 5 (L): CA 57.402 57.402 58.257 -0.855 RESID 5 (L): CB 41.100 41.100 41.412 -0.312 RESID 5 (L): H 7.795 7.795 7.974 -0.179 RESID 6 (E): N 116.513 116.513 118.667 -2.154 RESID 6 (E): HA 3.828 3.828 3.897 -0.069 RESID 6 (E): C 176.892 176.892 179.579 -2.687 RESID 6 (E): CA 59.213 59.213 59.686 -0.473 RESID 6 (E): CB 27.065 27.065 29.322 -2.257 RESID 6 (E): H 8.053 8.053 8.159 -0.106 RESID 7 (I): N 118.435 118.435 119.837 -1.402 RESID 7 (I): HA 3.674 3.674 3.828 -0.154 RESID 7 (I): C 176.630 176.630 177.812 -1.182 RESID 7 (I): CA 64.697 64.697 65.138 -0.441 RESID 7 (I): CB 36.812 36.812 38.163 -1.351 RESID 7 (I): H 7.854 7.854 7.868 -0.014 RESID 8 (I): N 119.327 119.327 121.394 -2.067 RESID 8 (I): HA 3.521 3.521 3.576 -0.055 RESID 8 (I): C 176.772 176.772 178.273 -1.501 RESID 8 (I): CA 65.329 65.329 65.981 -0.652 RESID 8 (I): CB 36.806 36.806 37.684 -0.878 RESID 8 (I): H 7.727 7.727 8.095 -0.368 RESID 9 (I): N 119.384 119.384 120.239 -0.855 RESID 9 (I): HA 3.889 3.889 3.694 0.195 RESID 9 (I): C 179.110 179.110 177.820 1.290 RESID 9 (I): CA 64.323 64.323 65.689 -1.366 RESID 9 (I): CB 36.928 36.928 38.261 -1.333 RESID 9 (I): H 7.843 7.843 8.371 -0.528 RESID 10 (L): N 124.980 124.980 120.324 4.656 RESID 10 (L): HA 3.971 3.971 3.858 0.113 RESID 10 (L): C 177.121 177.121 179.164 -2.043 RESID 10 (L): CA 58.882 58.882 58.260 0.622 RESID 10 (L): CB 41.069 41.069 41.343 -0.274 RESID 10 (L): H 8.333 8.333 7.624 0.709 RESID 11 (V): N 117.153 117.153 117.860 -0.707 RESID 11 (V): HA 3.499 3.499 3.544 -0.045 RESID 11 (V): C 177.471 177.471 178.265 -0.794 RESID 11 (V): CA 66.507 66.507 66.309 0.198 RESID 11 (V): CB 30.824 30.824 30.648 0.176 RESID 11 (V): H 8.270 8.270 8.705 -0.435 RESID 12 (E): N 116.588 116.588 119.891 -3.303 RESID 12 (E): HA 3.732 3.732 3.863 -0.131 RESID 12 (E): C 177.471 177.471 179.324 -1.853 RESID 12 (E): CA 61.018 61.018 60.241 0.777 RESID 12 (E): CB 26.937 26.937 29.275 -2.338 RESID 12 (E): H 9.137 9.137 7.802 1.335 RESID 13 (T): N 116.250 116.250 115.682 0.568 RESID 13 (T): HA 3.732 3.732 3.990 -0.258 RESID 13 (T): C 174.597 174.597 176.430 -1.833 RESID 13 (T): CA 67.291 67.291 67.057 0.234 RESID 13 (T): CB 68.249 68.249 68.748 -0.498 RESID 13 (T): H 8.527 8.527 7.924 0.603 RESID 14 (A): N 122.920 122.920 123.829 -0.909 RESID 14 (A): HA 3.943 3.943 4.062 -0.119 RESID 14 (A): C 178.455 178.455 179.968 -1.513 RESID 14 (A): CA 54.946 54.946 54.894 0.052 RESID 14 (A): CB 17.106 17.106 18.024 -0.918 RESID 14 (A): H 7.810 7.810 7.750 0.060 RESID 15 (V): N 118.461 118.461 120.302 -1.841 RESID 15 (V): HA 3.522 3.522 3.674 -0.152 RESID 15 (V): C 177.318 177.318 178.225 -0.907 RESID 15 (V): CA 66.820 66.820 66.403 0.418 RESID 15 (V): CB 30.969 30.969 32.019 -1.050 RESID 15 (V): H 8.279 8.279 8.253 0.026 RESID 16 (I): N 120.977 120.977 119.782 1.195 RESID 16 (I): HA 3.959 3.959 3.783 0.176 RESID 16 (I): C 179.667 179.667 178.015 1.652 RESID 16 (I): CA 64.513 64.513 64.393 0.120 RESID 16 (I): CB 36.631 36.631 36.929 -0.298 RESID 16 (I): H 8.513 8.513 8.106 0.407 RESID 17 (A): N 122.195 122.195 121.225 0.970 RESID 17 (A): HA 4.085 4.085 4.140 -0.055 RESID 17 (A): C 177.701 177.701 179.905 -2.204 RESID 17 (A): CA 54.890 54.890 55.227 -0.337 RESID 17 (A): CB 17.352 17.352 18.267 -0.915 RESID 17 (A): H 8.041 8.041 7.859 0.182 RESID 18 (M): N 117.769 117.769 118.606 -0.837 RESID 18 (M): HA 4.240 4.240 4.381 -0.141 RESID 18 (M): C 177.864 177.864 178.740 -0.876 RESID 18 (M): CA 58.887 58.887 59.758 -0.871 RESID 18 (M): CB 32.366 32.366 32.667 -0.301 RESID 18 (M): H 8.631 8.631 8.376 0.255 RESID 19 (E): N 115.854 115.854 120.040 -4.186 RESID 19 (E): HA 3.905 3.905 3.933 -0.028 RESID 19 (E): C 176.531 176.531 179.214 -2.683 RESID 19 (E): CA 59.333 59.333 59.429 -0.096 RESID 19 (E): CB 27.157 27.157 29.353 -2.196 RESID 19 (E): H 8.925 8.925 8.248 0.677 RESID 20 (F): N 119.967 119.967 119.266 0.701 RESID 20 (F): HA 4.178 4.178 4.302 -0.124 RESID 20 (F): C 176.051 176.051 177.132 -1.081 RESID 20 (F): CA 61.141 61.141 60.542 0.599 RESID 20 (F): CB 38.231 38.231 39.240 -1.009 RESID 20 (F): H 8.114 8.114 8.087 0.027 RESID 21 (W): N 119.487 119.487 121.578 -2.091 RESID 21 (W): HA 4.189 4.189 4.259 -0.070 RESID 21 (W): C 176.652 176.652 177.404 -0.752 RESID 21 (W): CA 60.373 60.373 60.678 -0.305 RESID 21 (W): CB 28.221 28.221 29.282 -1.061 RESID 21 (W): H 8.581 8.581 8.385 0.196 RESID 22 (L): N 116.968 116.968 120.513 -3.545 RESID 22 (L): HA 3.749 3.749 2.794 0.955 RESID 22 (L): C 177.548 177.548 178.640 -1.092 RESID 22 (L): CA 57.505 57.505 57.799 -0.294 RESID 22 (L): CB 41.329 41.329 41.063 0.266 RESID 22 (L): H 8.140 8.140 8.364 -0.224 RESID 23 (L): N 118.881 118.881 118.821 0.060 RESID 23 (L): HA 3.762 3.762 3.731 0.031 RESID 23 (L): C 177.559 177.559 179.218 -1.659 RESID 23 (L): CA 57.922 57.922 58.041 -0.119 RESID 23 (L): CB 41.351 41.351 41.716 -0.365 RESID 23 (L): H 8.109 8.109 7.698 0.411 RESID 24 (L): N 118.480 118.480 118.867 -0.387 RESID 24 (L): HA 3.707 3.707 3.678 0.029 RESID 24 (L): C 178.138 178.138 178.772 -0.634 RESID 24 (L): CA 57.727 57.727 57.845 -0.118 RESID 24 (L): CB 40.703 40.703 41.624 -0.921 RESID 24 (L): H 8.175 8.175 7.567 0.608 RESID 25 (V): N 117.639 117.639 119.815 -2.176 RESID 25 (V): HA 3.425 3.425 3.437 -0.012 RESID 25 (V): C 177.919 177.919 177.564 0.355 RESID 25 (V): CA 66.412 66.412 67.236 -0.824 RESID 25 (V): CB 30.598 30.598 31.741 -1.143 RESID 25 (V): H 8.247 8.247 8.011 0.236 RESID 26 (I): N 119.157 119.157 118.727 0.430 RESID 26 (I): HA 3.592 3.592 3.578 0.014 RESID 26 (I): C 178.973 178.973 178.213 0.760 RESID 26 (I): CA 64.710 64.710 65.210 -0.501 RESID 26 (I): CB 36.943 36.943 37.249 -0.306 RESID 26 (I): H 8.202 8.202 8.239 -0.037 RESID 27 (I): N 123.208 123.208 119.687 3.521 RESID 27 (I): HA 3.546 3.546 3.662 -0.116 RESID 27 (I): C 177.416 177.416 177.816 -0.400 RESID 27 (I): CA 65.361 65.361 65.325 0.036 RESID 27 (I): CB 36.861 36.861 37.903 -1.042 RESID 27 (I): H 8.744 8.744 7.925 0.819 RESID 28 (L): N 120.044 120.044 121.170 -1.126 RESID 28 (L): HA 3.973 3.973 3.930 0.043 RESID 28 (L): C 178.771 178.771 178.848 -0.077 RESID 28 (L): CA 57.575 57.575 58.377 -0.802 RESID 28 (L): CB 40.649 40.649 41.738 -1.089 RESID 28 (L): H 8.752 8.752 8.142 0.610 RESID 29 (R): N 116.435 116.435 117.954 -1.519 RESID 29 (R): HA 4.046 4.046 3.932 0.114 RESID 29 (R): C 177.555 177.555 178.809 -1.254 RESID 29 (R): CA 57.662 57.662 60.179 -2.517 RESID 29 (R): CB 29.532 29.532 30.055 -0.523 RESID 29 (R): H 8.085 8.085 8.716 -0.631 RESID 30 (T): N 113.598 113.598 116.907 -3.309 RESID 30 (T): HA 4.078 4.078 3.961 0.117 RESID 30 (T): C 175.493 175.493 176.388 -0.895 RESID 30 (T): CA 64.777 64.777 66.735 -1.958 RESID 30 (T): CB 68.437 68.437 68.663 -0.226 RESID 30 (T): H 7.874 7.874 7.546 0.328 RESID 31 (V): N 120.483 120.483 121.221 -0.738 RESID 31 (V): HA 3.866 3.866 3.491 0.375 RESID 31 (V): C 176.313 176.313 177.653 -1.340 RESID 31 (V): CA 64.224 64.224 66.426 -2.202 RESID 31 (V): CB 31.281 31.281 31.637 -0.356 RESID 31 (V): H 8.197 8.197 7.761 0.436 RESID 32 (K): N 120.587 120.587 118.115 2.472 RESID 32 (K): HA 4.200 4.200 4.014 0.186 RESID 32 (K): C 176.794 176.794 178.261 -1.467 RESID 32 (K): CA 56.963 56.963 59.556 -2.593 RESID 32 (K): CB 31.726 31.726 32.213 -0.487 RESID 32 (K): H 7.954 7.954 8.023 -0.069 RESID 33 (R): N 119.980 119.980 118.966 1.014 RESID 33 (R): HA 4.225 4.225 3.995 0.230 RESID 33 (R): C 176.313 176.313 177.872 -1.559 RESID 33 (R): CA 56.264 56.264 58.864 -2.600 RESID 33 (R): CB 29.740 29.740 29.157 0.583 RESID 33 (R): H 7.877 7.877 8.109 -0.232 RESID 34 (A): N 123.682 123.682 120.610 3.072 RESID 34 (A): HA 4.277 4.277 4.216 0.061 RESID 34 (A): C 177.085 177.085 178.998 -1.913 RESID 34 (A): CA 52.523 52.523 54.158 -1.635 RESID 34 (A): CB 18.317 18.317 18.206 0.111 RESID 34 (A): H 8.105 8.105 7.526 0.579 RESID 35 (N): N 116.786 116.786 116.617 0.169 RESID 35 (N): HA 4.722 4.722 4.603 0.119 RESID 35 (N): C 174.979 174.979 176.448 -1.469 RESID 35 (N): CA 52.886 52.886 54.026 -1.140 RESID 35 (N): CB 38.625 38.625 39.254 -0.629 RESID 35 (N): H 8.134 8.134 7.896 0.238 RESID 36 (G): N 108.843 108.843 104.333 4.510 RESID 36 (G): C 173.341 173.341 173.854 -0.513 RESID 36 (G): CA 44.888 44.888 44.787 0.101 RESID 36 (G): H 8.113 8.113 8.185 -0.072 N HA C CA CB H RESID 3 (T): -2.331 0.118 -1.625 -1.743 -0.199 -0.119 RESID 4 (N): -0.947 0.157 -1.505 -0.971 -0.944 -0.116 RESID 5 (L): -1.731 0.191 -0.858 -0.855 -0.312 -0.179 RESID 6 (E): -2.154 -0.069 -2.687 -0.473 -2.257 -0.106 RESID 7 (I): -1.402 -0.154 -1.182 -0.441 -1.351 -0.014 RESID 8 (I): -2.067 -0.055 -1.501 -0.652 -0.878 -0.368 RESID 9 (I): -0.855 0.195 1.290 -1.366 -1.333 -0.528 RESID 10 (L): 4.656 0.113 -2.043 0.622 -0.274 0.709 RESID 11 (V): -0.707 -0.045 -0.794 0.198 0.176 -0.435 RESID 12 (E): -3.303 -0.131 -1.853 0.777 -2.338 1.335 RESID 13 (T): 0.568 -0.258 -1.833 0.234 -0.498 0.603 RESID 14 (A): -0.909 -0.119 -1.513 0.052 -0.918 0.060 RESID 15 (V): -1.841 -0.152 -0.907 0.418 -1.050 0.026 RESID 16 (I): 1.195 0.176 1.652 0.120 -0.298 0.407 RESID 17 (A): 0.970 -0.055 -2.204 -0.337 -0.915 0.182 RESID 18 (M): -0.837 -0.141 -0.876 -0.871 -0.301 0.255 RESID 19 (E): -4.186 -0.028 -2.683 -0.096 -2.196 0.677 RESID 20 (F): 0.701 -0.124 -1.081 0.599 -1.009 0.027 RESID 21 (W): -2.091 -0.070 -0.752 -0.305 -1.061 0.196 RESID 22 (L): -3.545 0.955 -1.092 -0.294 0.266 -0.224 RESID 23 (L): 0.060 0.031 -1.659 -0.119 -0.365 0.411 RESID 24 (L): -0.387 0.029 -0.634 -0.118 -0.921 0.608 RESID 25 (V): -2.176 -0.012 0.355 -0.824 -1.143 0.236 RESID 26 (I): 0.430 0.014 0.760 -0.501 -0.306 -0.037 RESID 27 (I): 3.521 -0.116 -0.400 0.036 -1.042 0.819 RESID 28 (L): -1.126 0.043 -0.077 -0.802 -1.089 0.610 RESID 29 (R): -1.519 0.114 -1.254 -2.517 -0.523 -0.631 RESID 30 (T): -3.309 0.117 -0.895 -1.958 -0.226 0.328 RESID 31 (V): -0.738 0.375 -1.340 -2.202 -0.356 0.436 RESID 32 (K): 2.472 0.186 -1.467 -2.593 -0.487 -0.069 RESID 33 (R): 1.014 0.230 -1.559 -2.600 0.583 -0.232 RESID 34 (A): 3.072 0.061 -1.913 -1.635 0.111 0.579 RESID 35 (N): 0.169 0.119 -1.469 -1.140 -0.629 0.238 RESID 36 (G): 4.510 ----- -0.513 0.101 ----- -0.072 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 35 Average Difference: 0.472 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 36 Average Difference: -0.055 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.433 ppm Count: 35 Average Difference: 1.068 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 35 Average Difference: 0.618 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 34 Average Difference: 0.730 +/- 0.670 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 35 Average Difference: -0.159 +/- 0.422 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 123.732 -1.977 RESID 2 (K): HA 3.971 3.971 4.162 -0.191 RESID 2 (K): C 176.772 176.772 177.528 -0.756 RESID 2 (K): CA 59.061 59.061 58.397 0.664 RESID 2 (K): CB 31.709 31.709 32.624 -0.915 RESID 2 (K): H 8.561 8.561 8.425 0.136 RESID 3 (T): N 113.102 113.102 114.968 -1.866 RESID 3 (T): HA 3.992 3.992 3.917 0.075 RESID 3 (T): C 174.816 174.816 176.790 -1.974 RESID 3 (T): CA 64.722 64.722 66.394 -1.672 RESID 3 (T): CB 68.109 68.109 68.178 -0.069 RESID 3 (T): H 8.021 8.021 8.249 -0.228 RESID 4 (N): N 118.987 118.987 119.825 -0.838 RESID 4 (N): HA 4.509 4.509 4.405 0.104 RESID 4 (N): C 176.357 176.357 177.642 -1.285 RESID 4 (N): CA 55.145 55.145 56.472 -1.327 RESID 4 (N): CB 37.451 37.451 38.263 -0.812 RESID 4 (N): H 7.658 7.658 7.667 -0.009 RESID 5 (L): N 118.509 118.509 120.217 -1.708 RESID 5 (L): HA 4.036 4.036 3.815 0.221 RESID 5 (L): C 177.875 177.875 178.757 -0.882 RESID 5 (L): CA 57.402 57.402 58.354 -0.952 RESID 5 (L): CB 41.100 41.100 41.324 -0.224 RESID 5 (L): H 7.795 7.795 7.892 -0.097 RESID 6 (E): N 116.513 116.513 117.730 -1.217 RESID 6 (E): HA 3.828 3.828 3.921 -0.093 RESID 6 (E): C 176.892 176.892 179.363 -2.471 RESID 6 (E): CA 59.213 59.213 59.678 -0.465 RESID 6 (E): CB 27.065 27.065 29.259 -2.193 RESID 6 (E): H 8.053 8.053 8.027 0.026 RESID 7 (I): N 118.435 118.435 119.909 -1.474 RESID 7 (I): HA 3.674 3.674 3.807 -0.133 RESID 7 (I): C 176.630 176.630 177.867 -1.237 RESID 7 (I): CA 64.697 64.697 64.653 0.044 RESID 7 (I): CB 36.812 36.812 38.099 -1.287 RESID 7 (I): H 7.854 7.854 7.636 0.218 RESID 8 (I): N 119.327 119.327 121.209 -1.882 RESID 8 (I): HA 3.521 3.521 3.547 -0.026 RESID 8 (I): C 176.772 176.772 178.223 -1.451 RESID 8 (I): CA 65.329 65.329 65.928 -0.599 RESID 8 (I): CB 36.806 36.806 37.627 -0.821 RESID 8 (I): H 7.727 7.727 8.164 -0.437 RESID 9 (I): N 119.384 119.384 119.834 -0.450 RESID 9 (I): HA 3.889 3.889 3.661 0.228 RESID 9 (I): C 179.110 179.110 177.578 1.532 RESID 9 (I): CA 64.323 64.323 65.802 -1.479 RESID 9 (I): CB 36.928 36.928 38.087 -1.159 RESID 9 (I): H 7.843 7.843 8.062 -0.219 RESID 10 (L): N 124.980 124.980 120.017 4.963 RESID 10 (L): HA 3.971 3.971 3.850 0.121 RESID 10 (L): C 177.121 177.121 179.109 -1.988 RESID 10 (L): CA 58.882 58.882 58.284 0.598 RESID 10 (L): CB 41.069 41.069 41.395 -0.326 RESID 10 (L): H 8.333 8.333 7.628 0.705 RESID 11 (V): N 117.153 117.153 118.541 -1.388 RESID 11 (V): HA 3.499 3.499 3.490 0.009 RESID 11 (V): C 177.471 177.471 177.912 -0.441 RESID 11 (V): CA 66.507 66.507 66.893 -0.386 RESID 11 (V): CB 30.824 30.824 31.388 -0.564 RESID 11 (V): H 8.270 8.270 8.662 -0.392 RESID 12 (E): N 116.588 116.588 120.002 -3.414 RESID 12 (E): HA 3.732 3.732 3.853 -0.121 RESID 12 (E): C 177.471 177.471 179.110 -1.639 RESID 12 (E): CA 61.018 61.018 60.270 0.748 RESID 12 (E): CB 26.937 26.937 29.281 -2.344 RESID 12 (E): H 9.137 9.137 7.775 1.362 RESID 13 (T): N 116.250 116.250 115.629 0.621 RESID 13 (T): HA 3.732 3.732 3.970 -0.238 RESID 13 (T): C 174.597 174.597 176.472 -1.875 RESID 13 (T): CA 67.291 67.291 66.950 0.341 RESID 13 (T): CB 68.249 68.249 68.766 -0.517 RESID 13 (T): H 8.527 8.527 7.882 0.645 RESID 14 (A): N 122.920 122.920 123.967 -1.047 RESID 14 (A): HA 3.943 3.943 4.019 -0.076 RESID 14 (A): C 178.455 178.455 179.825 -1.370 RESID 14 (A): CA 54.946 54.946 55.049 -0.103 RESID 14 (A): CB 17.106 17.106 18.132 -1.026 RESID 14 (A): H 7.810 7.810 7.687 0.123 RESID 15 (V): N 118.461 118.461 120.455 -1.994 RESID 15 (V): HA 3.522 3.522 3.712 -0.190 RESID 15 (V): C 177.318 177.318 178.117 -0.799 RESID 15 (V): CA 66.820 66.820 66.847 -0.027 RESID 15 (V): CB 30.969 30.969 31.837 -0.868 RESID 15 (V): H 8.279 8.279 8.267 0.012 RESID 16 (I): N 120.977 120.977 119.594 1.383 RESID 16 (I): HA 3.959 3.959 3.763 0.196 RESID 16 (I): C 179.667 179.667 177.928 1.739 RESID 16 (I): CA 64.513 64.513 64.418 0.095 RESID 16 (I): CB 36.631 36.631 36.931 -0.300 RESID 16 (I): H 8.513 8.513 7.923 0.590 RESID 17 (A): N 122.195 122.195 121.583 0.612 RESID 17 (A): HA 4.085 4.085 4.109 -0.024 RESID 17 (A): C 177.701 177.701 179.914 -2.213 RESID 17 (A): CA 54.890 54.890 55.389 -0.499 RESID 17 (A): CB 17.352 17.352 18.247 -0.895 RESID 17 (A): H 8.041 8.041 7.781 0.260 RESID 18 (M): N 117.769 117.769 117.928 -0.159 RESID 18 (M): HA 4.240 4.240 4.356 -0.116 RESID 18 (M): C 177.864 177.864 178.826 -0.962 RESID 18 (M): CA 58.887 58.887 59.571 -0.683 RESID 18 (M): CB 32.366 32.366 32.391 -0.025 RESID 18 (M): H 8.631 8.631 8.377 0.254 RESID 19 (E): N 115.854 115.854 120.444 -4.590 RESID 19 (E): HA 3.905 3.905 3.948 -0.043 RESID 19 (E): C 176.531 176.531 179.176 -2.645 RESID 19 (E): CA 59.333 59.333 59.446 -0.113 RESID 19 (E): CB 27.157 27.157 29.352 -2.195 RESID 19 (E): H 8.925 8.925 8.198 0.727 RESID 20 (F): N 119.967 119.967 119.327 0.640 RESID 20 (F): HA 4.178 4.178 4.317 -0.139 RESID 20 (F): C 176.051 176.051 176.975 -0.924 RESID 20 (F): CA 61.141 61.141 60.388 0.753 RESID 20 (F): CB 38.231 38.231 39.144 -0.913 RESID 20 (F): H 8.114 8.114 8.123 -0.009 RESID 21 (W): N 119.487 119.487 121.555 -2.068 RESID 21 (W): HA 4.189 4.189 4.121 0.068 RESID 21 (W): C 176.652 176.652 177.483 -0.831 RESID 21 (W): CA 60.373 60.373 60.690 -0.317 RESID 21 (W): CB 28.221 28.221 29.127 -0.906 RESID 21 (W): H 8.581 8.581 8.187 0.394 RESID 22 (L): N 116.968 116.968 120.460 -3.492 RESID 22 (L): HA 3.749 3.749 2.814 0.935 RESID 22 (L): C 177.548 177.548 178.644 -1.096 RESID 22 (L): CA 57.505 57.505 57.812 -0.307 RESID 22 (L): CB 41.329 41.329 41.127 0.202 RESID 22 (L): H 8.140 8.140 8.433 -0.293 RESID 23 (L): N 118.881 118.881 118.853 0.028 RESID 23 (L): HA 3.762 3.762 3.762 0.000 RESID 23 (L): C 177.559 177.559 179.307 -1.748 RESID 23 (L): CA 57.922 57.922 58.028 -0.106 RESID 23 (L): CB 41.351 41.351 41.791 -0.440 RESID 23 (L): H 8.109 8.109 7.654 0.455 RESID 24 (L): N 118.480 118.480 119.150 -0.670 RESID 24 (L): HA 3.707 3.707 3.674 0.033 RESID 24 (L): C 178.138 178.138 178.590 -0.452 RESID 24 (L): CA 57.727 57.727 58.006 -0.279 RESID 24 (L): CB 40.703 40.703 41.498 -0.795 RESID 24 (L): H 8.175 8.175 7.871 0.304 RESID 25 (V): N 117.639 117.639 119.526 -1.887 RESID 25 (V): HA 3.425 3.425 3.398 0.027 RESID 25 (V): C 177.919 177.919 177.620 0.299 RESID 25 (V): CA 66.412 66.412 67.352 -0.940 RESID 25 (V): CB 30.598 30.598 31.725 -1.127 RESID 25 (V): H 8.247 8.247 8.065 0.182 RESID 26 (I): N 119.157 119.157 118.612 0.545 RESID 26 (I): HA 3.592 3.592 3.619 -0.027 RESID 26 (I): C 178.973 178.973 178.595 0.378 RESID 26 (I): CA 64.710 64.710 65.161 -0.451 RESID 26 (I): CB 36.943 36.943 37.221 -0.278 RESID 26 (I): H 8.202 8.202 8.152 0.050 RESID 27 (I): N 123.208 123.208 120.510 2.698 RESID 27 (I): HA 3.546 3.546 3.686 -0.140 RESID 27 (I): C 177.416 177.416 177.555 -0.139 RESID 27 (I): CA 65.361 65.361 65.362 -0.001 RESID 27 (I): CB 36.861 36.861 37.984 -1.123 RESID 27 (I): H 8.744 8.744 7.811 0.933 RESID 28 (L): N 120.044 120.044 121.088 -1.044 RESID 28 (L): HA 3.973 3.973 3.892 0.081 RESID 28 (L): C 178.771 178.771 178.864 -0.093 RESID 28 (L): CA 57.575 57.575 58.570 -0.995 RESID 28 (L): CB 40.649 40.649 41.685 -1.036 RESID 28 (L): H 8.752 8.752 8.322 0.430 RESID 29 (R): N 116.435 116.435 118.066 -1.631 RESID 29 (R): HA 4.046 4.046 3.946 0.100 RESID 29 (R): C 177.555 177.555 178.903 -1.348 RESID 29 (R): CA 57.662 57.662 59.858 -2.196 RESID 29 (R): CB 29.532 29.532 29.897 -0.365 RESID 29 (R): H 8.085 8.085 8.714 -0.629 RESID 30 (T): N 113.598 113.598 116.065 -2.467 RESID 30 (T): HA 4.078 4.078 4.022 0.056 RESID 30 (T): C 175.493 175.493 176.471 -0.978 RESID 30 (T): CA 64.777 64.777 66.211 -1.434 RESID 30 (T): CB 68.437 68.437 68.285 0.152 RESID 30 (T): H 7.874 7.874 7.558 0.316 RESID 31 (V): N 120.483 120.483 120.395 0.088 RESID 31 (V): HA 3.866 3.866 3.583 0.283 RESID 31 (V): C 176.313 176.313 178.557 -2.244 RESID 31 (V): CA 64.224 64.224 66.433 -2.209 RESID 31 (V): CB 31.281 31.281 31.346 -0.065 RESID 31 (V): H 8.197 8.197 8.131 0.066 RESID 32 (K): N 120.587 120.587 119.044 1.543 RESID 32 (K): HA 4.200 4.200 4.054 0.146 RESID 32 (K): C 176.794 176.794 178.076 -1.282 RESID 32 (K): CA 56.963 56.963 59.571 -2.608 RESID 32 (K): CB 31.726 31.726 32.176 -0.450 RESID 32 (K): H 7.954 7.954 8.227 -0.273 RESID 33 (R): N 119.980 119.980 118.993 0.987 RESID 33 (R): HA 4.225 4.225 4.021 0.204 RESID 33 (R): C 176.313 176.313 177.507 -1.194 RESID 33 (R): CA 56.264 56.264 58.738 -2.474 RESID 33 (R): CB 29.740 29.740 29.087 0.653 RESID 33 (R): H 7.877 7.877 8.002 -0.125 RESID 34 (A): N 123.682 123.682 119.362 4.320 RESID 34 (A): HA 4.277 4.277 4.178 0.099 RESID 34 (A): C 177.085 177.085 179.348 -2.263 RESID 34 (A): CA 52.523 52.523 54.280 -1.757 RESID 34 (A): CB 18.317 18.317 18.814 -0.497 RESID 34 (A): H 8.105 8.105 7.427 0.678 RESID 35 (N): N 116.786 116.786 117.545 -0.759 RESID 35 (N): HA 4.722 4.722 4.634 0.088 RESID 35 (N): C 174.979 174.979 177.408 -2.429 RESID 35 (N): CA 52.886 52.886 54.691 -1.805 RESID 35 (N): CB 38.625 38.625 38.536 0.089 RESID 35 (N): H 8.134 8.134 8.325 -0.191 RESID 36 (G): N 108.843 108.843 106.533 2.310 RESID 36 (G): C 173.341 173.341 174.443 -1.102 RESID 36 (G): CA 44.888 44.888 45.480 -0.592 RESID 36 (G): H 8.113 8.113 7.888 0.225 N HA C CA CB H RESID 3 (T): -1.866 0.075 -1.974 -1.672 -0.069 -0.228 RESID 4 (N): -0.838 0.104 -1.285 -1.327 -0.812 -0.009 RESID 5 (L): -1.708 0.221 -0.882 -0.952 -0.224 -0.097 RESID 6 (E): -1.217 -0.093 -2.471 -0.465 -2.193 0.026 RESID 7 (I): -1.474 -0.133 -1.237 0.044 -1.287 0.218 RESID 8 (I): -1.882 -0.026 -1.451 -0.599 -0.821 -0.437 RESID 9 (I): -0.450 0.228 1.532 -1.479 -1.159 -0.219 RESID 10 (L): 4.963 0.121 -1.988 0.598 -0.326 0.705 RESID 11 (V): -1.388 0.009 -0.441 -0.386 -0.564 -0.392 RESID 12 (E): -3.414 -0.121 -1.639 0.748 -2.344 1.362 RESID 13 (T): 0.621 -0.238 -1.875 0.341 -0.517 0.645 RESID 14 (A): -1.047 -0.076 -1.370 -0.103 -1.026 0.123 RESID 15 (V): -1.994 -0.190 -0.799 -0.027 -0.868 0.012 RESID 16 (I): 1.383 0.196 1.739 0.095 -0.300 0.590 RESID 17 (A): 0.612 -0.024 -2.213 -0.499 -0.895 0.260 RESID 18 (M): -0.159 -0.116 -0.962 -0.683 -0.025 0.254 RESID 19 (E): -4.590 -0.043 -2.645 -0.113 -2.195 0.727 RESID 20 (F): 0.640 -0.139 -0.924 0.753 -0.913 -0.009 RESID 21 (W): -2.068 0.068 -0.831 -0.317 -0.906 0.394 RESID 22 (L): -3.492 0.935 -1.096 -0.307 0.202 -0.293 RESID 23 (L): 0.028 0.000 -1.748 -0.106 -0.440 0.455 RESID 24 (L): -0.670 0.033 -0.452 -0.279 -0.795 0.304 RESID 25 (V): -1.887 0.027 0.299 -0.940 -1.127 0.182 RESID 26 (I): 0.545 -0.027 0.378 -0.451 -0.278 0.050 RESID 27 (I): 2.698 -0.140 -0.139 -0.001 -1.123 0.933 RESID 28 (L): -1.044 0.081 -0.093 -0.995 -1.036 0.430 RESID 29 (R): -1.631 0.100 -1.348 -2.196 -0.365 -0.629 RESID 30 (T): -2.467 0.056 -0.978 -1.434 0.152 0.316 RESID 31 (V): 0.088 0.283 -2.244 -2.209 -0.065 0.066 RESID 32 (K): 1.543 0.146 -1.282 -2.608 -0.450 -0.273 RESID 33 (R): 0.987 0.204 -1.194 -2.474 0.653 -0.125 RESID 34 (A): 4.320 0.099 -2.263 -1.757 -0.497 0.678 RESID 35 (N): -0.759 0.088 -2.429 -1.805 0.089 -0.191 RESID 36 (G): 2.310 ----- -1.102 -0.592 ----- 0.225 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 35 Average Difference: 0.494 +/- 2.052 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 36 Average Difference: -0.052 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 35 Average Difference: 1.090 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 35 Average Difference: 0.672 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 34 Average Difference: 0.689 +/- 0.670 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 35 Average Difference: -0.177 +/- 0.420 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 124.372 -2.617 RESID 2 (K): HA 3.971 3.971 4.207 -0.236 RESID 2 (K): C 176.772 176.772 177.965 -1.193 RESID 2 (K): CA 59.061 59.061 58.278 0.783 RESID 2 (K): CB 31.709 31.709 32.764 -1.054 RESID 2 (K): H 8.561 8.561 8.625 -0.064 RESID 3 (T): N 113.102 113.102 115.849 -2.747 RESID 3 (T): HA 3.992 3.992 3.955 0.037 RESID 3 (T): C 174.816 174.816 176.616 -1.800 RESID 3 (T): CA 64.722 64.722 66.045 -1.323 RESID 3 (T): CB 68.109 68.109 68.040 0.070 RESID 3 (T): H 8.021 8.021 8.304 -0.283 RESID 4 (N): N 118.987 118.987 119.782 -0.795 RESID 4 (N): HA 4.509 4.509 4.426 0.083 RESID 4 (N): C 176.357 176.357 177.735 -1.378 RESID 4 (N): CA 55.145 55.145 56.203 -1.058 RESID 4 (N): CB 37.451 37.451 38.181 -0.730 RESID 4 (N): H 7.658 7.658 7.750 -0.092 RESID 5 (L): N 118.509 118.509 120.357 -1.848 RESID 5 (L): HA 4.036 4.036 3.870 0.166 RESID 5 (L): C 177.875 177.875 178.779 -0.904 RESID 5 (L): CA 57.402 57.402 58.315 -0.912 RESID 5 (L): CB 41.100 41.100 41.424 -0.324 RESID 5 (L): H 7.795 7.795 7.841 -0.046 RESID 6 (E): N 116.513 116.513 118.602 -2.089 RESID 6 (E): HA 3.828 3.828 3.899 -0.071 RESID 6 (E): C 176.892 176.892 179.546 -2.654 RESID 6 (E): CA 59.213 59.213 59.683 -0.470 RESID 6 (E): CB 27.065 27.065 29.348 -2.283 RESID 6 (E): H 8.053 8.053 7.965 0.088 RESID 7 (I): N 118.435 118.435 119.718 -1.283 RESID 7 (I): HA 3.674 3.674 3.823 -0.149 RESID 7 (I): C 176.630 176.630 178.008 -1.378 RESID 7 (I): CA 64.697 64.697 65.017 -0.320 RESID 7 (I): CB 36.812 36.812 38.096 -1.284 RESID 7 (I): H 7.854 7.854 7.858 -0.004 RESID 8 (I): N 119.327 119.327 121.097 -1.770 RESID 8 (I): HA 3.521 3.521 3.557 -0.036 RESID 8 (I): C 176.772 176.772 178.096 -1.324 RESID 8 (I): CA 65.329 65.329 65.831 -0.502 RESID 8 (I): CB 36.806 36.806 37.531 -0.725 RESID 8 (I): H 7.727 7.727 8.193 -0.466 RESID 9 (I): N 119.384 119.384 119.930 -0.546 RESID 9 (I): HA 3.889 3.889 3.649 0.240 RESID 9 (I): C 179.110 179.110 177.827 1.283 RESID 9 (I): CA 64.323 64.323 65.387 -1.064 RESID 9 (I): CB 36.928 36.928 37.653 -0.724 RESID 9 (I): H 7.843 7.843 8.293 -0.450 RESID 10 (L): N 124.980 124.980 120.019 4.961 RESID 10 (L): HA 3.971 3.971 3.898 0.073 RESID 10 (L): C 177.121 177.121 179.354 -2.233 RESID 10 (L): CA 58.882 58.882 58.090 0.792 RESID 10 (L): CB 41.069 41.069 41.253 -0.184 RESID 10 (L): H 8.333 8.333 7.690 0.643 RESID 11 (V): N 117.153 117.153 118.547 -1.394 RESID 11 (V): HA 3.499 3.499 3.604 -0.105 RESID 11 (V): C 177.471 177.471 178.259 -0.788 RESID 11 (V): CA 66.507 66.507 66.422 0.085 RESID 11 (V): CB 30.824 30.824 30.741 0.083 RESID 11 (V): H 8.270 8.270 8.601 -0.331 RESID 12 (E): N 116.588 116.588 119.940 -3.352 RESID 12 (E): HA 3.732 3.732 3.939 -0.207 RESID 12 (E): C 177.471 177.471 179.134 -1.663 RESID 12 (E): CA 61.018 61.018 60.069 0.949 RESID 12 (E): CB 26.937 26.937 29.349 -2.412 RESID 12 (E): H 9.137 9.137 7.786 1.351 RESID 13 (T): N 116.250 116.250 115.656 0.594 RESID 13 (T): HA 3.732 3.732 3.960 -0.228 RESID 13 (T): C 174.597 174.597 176.475 -1.878 RESID 13 (T): CA 67.291 67.291 66.942 0.349 RESID 13 (T): CB 68.249 68.249 68.754 -0.506 RESID 13 (T): H 8.527 8.527 7.875 0.652 RESID 14 (A): N 122.920 122.920 123.913 -0.993 RESID 14 (A): HA 3.943 3.943 4.014 -0.071 RESID 14 (A): C 178.455 178.455 179.822 -1.367 RESID 14 (A): CA 54.946 54.946 55.050 -0.103 RESID 14 (A): CB 17.106 17.106 18.134 -1.028 RESID 14 (A): H 7.810 7.810 7.683 0.127 RESID 15 (V): N 118.461 118.461 120.480 -2.019 RESID 15 (V): HA 3.522 3.522 3.711 -0.189 RESID 15 (V): C 177.318 177.318 178.116 -0.798 RESID 15 (V): CA 66.820 66.820 66.835 -0.015 RESID 15 (V): CB 30.969 30.969 31.831 -0.862 RESID 15 (V): H 8.279 8.279 8.224 0.055 RESID 16 (I): N 120.977 120.977 119.642 1.335 RESID 16 (I): HA 3.959 3.959 3.625 0.334 RESID 16 (I): C 179.667 179.667 177.951 1.716 RESID 16 (I): CA 64.513 64.513 64.324 0.189 RESID 16 (I): CB 36.631 36.631 36.852 -0.222 RESID 16 (I): H 8.513 8.513 7.977 0.536 RESID 17 (A): N 122.195 122.195 121.529 0.666 RESID 17 (A): HA 4.085 4.085 4.085 -0.000 RESID 17 (A): C 177.701 177.701 179.930 -2.229 RESID 17 (A): CA 54.890 54.890 55.358 -0.468 RESID 17 (A): CB 17.352 17.352 18.252 -0.900 RESID 17 (A): H 8.041 8.041 7.769 0.272 RESID 18 (M): N 117.769 117.769 117.771 -0.002 RESID 18 (M): HA 4.240 4.240 4.404 -0.164 RESID 18 (M): C 177.864 177.864 178.844 -0.980 RESID 18 (M): CA 58.887 58.887 59.458 -0.571 RESID 18 (M): CB 32.366 32.366 32.285 0.082 RESID 18 (M): H 8.631 8.631 8.373 0.258 RESID 19 (E): N 115.854 115.854 120.066 -4.212 RESID 19 (E): HA 3.905 3.905 3.979 -0.074 RESID 19 (E): C 176.531 176.531 179.234 -2.703 RESID 19 (E): CA 59.333 59.333 60.008 -0.675 RESID 19 (E): CB 27.157 27.157 29.367 -2.210 RESID 19 (E): H 8.925 8.925 8.187 0.738 RESID 20 (F): N 119.967 119.967 119.118 0.849 RESID 20 (F): HA 4.178 4.178 4.315 -0.137 RESID 20 (F): C 176.051 176.051 177.272 -1.221 RESID 20 (F): CA 61.141 61.141 61.022 0.119 RESID 20 (F): CB 38.231 38.231 39.141 -0.910 RESID 20 (F): H 8.114 8.114 8.113 0.001 RESID 21 (W): N 119.487 119.487 121.610 -2.123 RESID 21 (W): HA 4.189 4.189 4.250 -0.061 RESID 21 (W): C 176.652 176.652 177.450 -0.798 RESID 21 (W): CA 60.373 60.373 60.746 -0.373 RESID 21 (W): CB 28.221 28.221 29.193 -0.972 RESID 21 (W): H 8.581 8.581 8.245 0.336 RESID 22 (L): N 116.968 116.968 120.556 -3.588 RESID 22 (L): HA 3.749 3.749 2.836 0.913 RESID 22 (L): C 177.548 177.548 178.618 -1.070 RESID 22 (L): CA 57.505 57.505 57.829 -0.324 RESID 22 (L): CB 41.329 41.329 41.140 0.189 RESID 22 (L): H 8.140 8.140 8.488 -0.348 RESID 23 (L): N 118.881 118.881 118.810 0.071 RESID 23 (L): HA 3.762 3.762 3.738 0.024 RESID 23 (L): C 177.559 177.559 179.293 -1.734 RESID 23 (L): CA 57.922 57.922 57.982 -0.060 RESID 23 (L): CB 41.351 41.351 41.727 -0.376 RESID 23 (L): H 8.109 8.109 7.610 0.499 RESID 24 (L): N 118.480 118.480 119.061 -0.581 RESID 24 (L): HA 3.707 3.707 3.642 0.065 RESID 24 (L): C 178.138 178.138 178.559 -0.421 RESID 24 (L): CA 57.727 57.727 57.941 -0.214 RESID 24 (L): CB 40.703 40.703 41.577 -0.874 RESID 24 (L): H 8.175 8.175 7.746 0.429 RESID 25 (V): N 117.639 117.639 119.643 -2.004 RESID 25 (V): HA 3.425 3.425 3.412 0.013 RESID 25 (V): C 177.919 177.919 177.602 0.317 RESID 25 (V): CA 66.412 66.412 67.435 -1.023 RESID 25 (V): CB 30.598 30.598 31.726 -1.128 RESID 25 (V): H 8.247 8.247 8.058 0.189 RESID 26 (I): N 119.157 119.157 118.557 0.600 RESID 26 (I): HA 3.592 3.592 3.569 0.023 RESID 26 (I): C 178.973 178.973 178.135 0.838 RESID 26 (I): CA 64.710 64.710 65.201 -0.491 RESID 26 (I): CB 36.943 36.943 37.170 -0.227 RESID 26 (I): H 8.202 8.202 8.175 0.027 RESID 27 (I): N 123.208 123.208 120.079 3.129 RESID 27 (I): HA 3.546 3.546 3.633 -0.087 RESID 27 (I): C 177.416 177.416 177.789 -0.373 RESID 27 (I): CA 65.361 65.361 65.519 -0.158 RESID 27 (I): CB 36.861 36.861 37.900 -1.039 RESID 27 (I): H 8.744 8.744 7.729 1.016 RESID 28 (L): N 120.044 120.044 121.068 -1.024 RESID 28 (L): HA 3.973 3.973 3.885 0.088 RESID 28 (L): C 178.771 178.771 178.886 -0.115 RESID 28 (L): CA 57.575 57.575 58.577 -1.002 RESID 28 (L): CB 40.649 40.649 41.688 -1.039 RESID 28 (L): H 8.752 8.752 8.315 0.437 RESID 29 (R): N 116.435 116.435 117.971 -1.536 RESID 29 (R): HA 4.046 4.046 3.952 0.094 RESID 29 (R): C 177.555 177.555 178.976 -1.421 RESID 29 (R): CA 57.662 57.662 59.785 -2.123 RESID 29 (R): CB 29.532 29.532 29.906 -0.374 RESID 29 (R): H 8.085 8.085 8.753 -0.668 RESID 30 (T): N 113.598 113.598 116.368 -2.770 RESID 30 (T): HA 4.078 4.078 3.986 0.092 RESID 30 (T): C 175.493 175.493 176.620 -1.127 RESID 30 (T): CA 64.777 64.777 66.728 -1.951 RESID 30 (T): CB 68.437 68.437 68.688 -0.251 RESID 30 (T): H 7.874 7.874 7.507 0.367 RESID 31 (V): N 120.483 120.483 120.910 -0.427 RESID 31 (V): HA 3.866 3.866 3.582 0.284 RESID 31 (V): C 176.313 176.313 178.122 -1.809 RESID 31 (V): CA 64.224 64.224 66.583 -2.359 RESID 31 (V): CB 31.281 31.281 31.280 0.001 RESID 31 (V): H 8.197 8.197 8.197 0.000 RESID 32 (K): N 120.587 120.587 118.395 2.192 RESID 32 (K): HA 4.200 4.200 4.012 0.188 RESID 32 (K): C 176.794 176.794 178.348 -1.554 RESID 32 (K): CA 56.963 56.963 59.600 -2.637 RESID 32 (K): CB 31.726 31.726 32.248 -0.522 RESID 32 (K): H 7.954 7.954 8.119 -0.165 RESID 33 (R): N 119.980 119.980 118.601 1.379 RESID 33 (R): HA 4.225 4.225 4.008 0.217 RESID 33 (R): C 176.313 176.313 177.867 -1.554 RESID 33 (R): CA 56.264 56.264 58.821 -2.557 RESID 33 (R): CB 29.740 29.740 29.108 0.632 RESID 33 (R): H 7.877 7.877 7.875 0.002 RESID 34 (A): N 123.682 123.682 120.547 3.135 RESID 34 (A): HA 4.277 4.277 4.208 0.069 RESID 34 (A): C 177.085 177.085 179.805 -2.720 RESID 34 (A): CA 52.523 52.523 54.493 -1.970 RESID 34 (A): CB 18.317 18.317 18.427 -0.110 RESID 34 (A): H 8.105 8.105 7.587 0.518 RESID 35 (N): N 116.786 116.786 117.067 -0.281 RESID 35 (N): HA 4.722 4.722 4.506 0.216 RESID 35 (N): C 174.979 174.979 177.179 -2.200 RESID 35 (N): CA 52.886 52.886 54.498 -1.612 RESID 35 (N): CB 38.625 38.625 38.468 0.157 RESID 35 (N): H 8.134 8.134 8.042 0.092 RESID 36 (G): N 108.843 108.843 106.437 2.406 RESID 36 (G): C 173.341 173.341 174.229 -0.888 RESID 36 (G): CA 44.888 44.888 45.568 -0.680 RESID 36 (G): H 8.113 8.113 7.702 0.411 N HA C CA CB H RESID 3 (T): -2.747 0.037 -1.800 -1.323 0.070 -0.283 RESID 4 (N): -0.795 0.083 -1.378 -1.058 -0.730 -0.092 RESID 5 (L): -1.848 0.166 -0.904 -0.912 -0.324 -0.046 RESID 6 (E): -2.089 -0.071 -2.654 -0.470 -2.283 0.088 RESID 7 (I): -1.283 -0.149 -1.378 -0.320 -1.284 -0.004 RESID 8 (I): -1.770 -0.036 -1.324 -0.502 -0.725 -0.466 RESID 9 (I): -0.546 0.240 1.283 -1.064 -0.724 -0.450 RESID 10 (L): 4.961 0.073 -2.233 0.792 -0.184 0.643 RESID 11 (V): -1.394 -0.105 -0.788 0.085 0.083 -0.331 RESID 12 (E): -3.352 -0.207 -1.663 0.949 -2.412 1.351 RESID 13 (T): 0.594 -0.228 -1.878 0.349 -0.506 0.652 RESID 14 (A): -0.993 -0.071 -1.367 -0.103 -1.028 0.127 RESID 15 (V): -2.019 -0.189 -0.798 -0.015 -0.862 0.055 RESID 16 (I): 1.335 0.334 1.716 0.189 -0.222 0.536 RESID 17 (A): 0.666 -0.000 -2.229 -0.468 -0.900 0.272 RESID 18 (M): -0.002 -0.164 -0.980 -0.571 0.082 0.258 RESID 19 (E): -4.212 -0.074 -2.703 -0.675 -2.210 0.738 RESID 20 (F): 0.849 -0.137 -1.221 0.119 -0.910 0.001 RESID 21 (W): -2.123 -0.061 -0.798 -0.373 -0.972 0.336 RESID 22 (L): -3.588 0.913 -1.070 -0.324 0.189 -0.348 RESID 23 (L): 0.071 0.024 -1.734 -0.060 -0.376 0.499 RESID 24 (L): -0.581 0.065 -0.421 -0.214 -0.874 0.429 RESID 25 (V): -2.004 0.013 0.317 -1.023 -1.128 0.189 RESID 26 (I): 0.600 0.023 0.838 -0.491 -0.227 0.027 RESID 27 (I): 3.129 -0.087 -0.373 -0.158 -1.039 1.016 RESID 28 (L): -1.024 0.088 -0.115 -1.002 -1.039 0.437 RESID 29 (R): -1.536 0.094 -1.421 -2.123 -0.374 -0.668 RESID 30 (T): -2.770 0.092 -1.127 -1.951 -0.251 0.367 RESID 31 (V): -0.427 0.284 -1.809 -2.359 0.001 0.000 RESID 32 (K): 2.192 0.188 -1.554 -2.637 -0.522 -0.165 RESID 33 (R): 1.379 0.217 -1.554 -2.557 0.632 0.002 RESID 34 (A): 3.135 0.069 -2.720 -1.970 -0.110 0.518 RESID 35 (N): -0.281 0.216 -2.200 -1.612 0.157 0.092 RESID 36 (G): 2.406 ----- -0.888 -0.680 ----- 0.411 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 35 Average Difference: 0.534 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 36 Average Difference: -0.051 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.532 ppm Count: 35 Average Difference: 1.146 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 35 Average Difference: 0.679 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 34 Average Difference: 0.649 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 35 Average Difference: -0.175 +/- 0.427 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 124.092 -2.337 RESID 2 (K): HA 3.971 3.971 4.197 -0.226 RESID 2 (K): C 176.772 176.772 177.985 -1.213 RESID 2 (K): CA 59.061 59.061 58.162 0.899 RESID 2 (K): CB 31.709 31.709 32.719 -1.010 RESID 2 (K): H 8.561 8.561 8.608 -0.047 RESID 3 (T): N 113.102 113.102 115.597 -2.495 RESID 3 (T): HA 3.992 3.992 3.914 0.078 RESID 3 (T): C 174.816 174.816 176.463 -1.647 RESID 3 (T): CA 64.722 64.722 66.077 -1.355 RESID 3 (T): CB 68.109 68.109 67.980 0.130 RESID 3 (T): H 8.021 8.021 8.313 -0.292 RESID 4 (N): N 118.987 118.987 119.735 -0.748 RESID 4 (N): HA 4.509 4.509 4.401 0.108 RESID 4 (N): C 176.357 176.357 177.808 -1.451 RESID 4 (N): CA 55.145 55.145 56.180 -1.035 RESID 4 (N): CB 37.451 37.451 38.340 -0.889 RESID 4 (N): H 7.658 7.658 7.725 -0.067 RESID 5 (L): N 118.509 118.509 120.152 -1.643 RESID 5 (L): HA 4.036 4.036 3.918 0.118 RESID 5 (L): C 177.875 177.875 178.850 -0.975 RESID 5 (L): CA 57.402 57.402 57.942 -0.540 RESID 5 (L): CB 41.100 41.100 41.458 -0.358 RESID 5 (L): H 7.795 7.795 7.551 0.244 RESID 6 (E): N 116.513 116.513 118.872 -2.359 RESID 6 (E): HA 3.828 3.828 3.904 -0.076 RESID 6 (E): C 176.892 176.892 179.584 -2.692 RESID 6 (E): CA 59.213 59.213 59.722 -0.509 RESID 6 (E): CB 27.065 27.065 29.306 -2.241 RESID 6 (E): H 8.053 8.053 8.374 -0.321 RESID 7 (I): N 118.435 118.435 119.549 -1.114 RESID 7 (I): HA 3.674 3.674 3.856 -0.182 RESID 7 (I): C 176.630 176.630 177.903 -1.273 RESID 7 (I): CA 64.697 64.697 64.954 -0.258 RESID 7 (I): CB 36.812 36.812 38.159 -1.347 RESID 7 (I): H 7.854 7.854 7.843 0.011 RESID 8 (I): N 119.327 119.327 121.571 -2.244 RESID 8 (I): HA 3.521 3.521 3.590 -0.069 RESID 8 (I): C 176.772 176.772 178.162 -1.390 RESID 8 (I): CA 65.329 65.329 65.979 -0.650 RESID 8 (I): CB 36.806 36.806 37.748 -0.942 RESID 8 (I): H 7.727 7.727 7.890 -0.163 RESID 9 (I): N 119.384 119.384 120.179 -0.795 RESID 9 (I): HA 3.889 3.889 3.658 0.231 RESID 9 (I): C 179.110 179.110 177.715 1.395 RESID 9 (I): CA 64.323 64.323 65.882 -1.559 RESID 9 (I): CB 36.928 36.928 38.176 -1.248 RESID 9 (I): H 7.843 7.843 8.403 -0.560 RESID 10 (L): N 124.980 124.980 120.175 4.805 RESID 10 (L): HA 3.971 3.971 3.865 0.106 RESID 10 (L): C 177.121 177.121 179.151 -2.030 RESID 10 (L): CA 58.882 58.882 58.210 0.672 RESID 10 (L): CB 41.069 41.069 41.369 -0.300 RESID 10 (L): H 8.333 8.333 7.645 0.688 RESID 11 (V): N 117.153 117.153 118.197 -1.044 RESID 11 (V): HA 3.499 3.499 3.546 -0.047 RESID 11 (V): C 177.471 177.471 178.242 -0.771 RESID 11 (V): CA 66.507 66.507 66.338 0.169 RESID 11 (V): CB 30.824 30.824 30.753 0.071 RESID 11 (V): H 8.270 8.270 8.620 -0.350 RESID 12 (E): N 116.588 116.588 119.964 -3.376 RESID 12 (E): HA 3.732 3.732 3.890 -0.158 RESID 12 (E): C 177.471 177.471 179.213 -1.742 RESID 12 (E): CA 61.018 61.018 60.259 0.759 RESID 12 (E): CB 26.937 26.937 29.321 -2.384 RESID 12 (E): H 9.137 9.137 7.812 1.325 RESID 13 (T): N 116.250 116.250 115.832 0.418 RESID 13 (T): HA 3.732 3.732 3.987 -0.255 RESID 13 (T): C 174.597 174.597 176.435 -1.838 RESID 13 (T): CA 67.291 67.291 66.310 0.981 RESID 13 (T): CB 68.249 68.249 68.286 -0.037 RESID 13 (T): H 8.527 8.527 7.964 0.563 RESID 14 (A): N 122.920 122.920 123.356 -0.436 RESID 14 (A): HA 3.943 3.943 4.061 -0.118 RESID 14 (A): C 178.455 178.455 179.995 -1.540 RESID 14 (A): CA 54.946 54.946 54.915 0.031 RESID 14 (A): CB 17.106 17.106 18.047 -0.941 RESID 14 (A): H 7.810 7.810 7.751 0.059 RESID 15 (V): N 118.461 118.461 120.559 -2.098 RESID 15 (V): HA 3.522 3.522 3.812 -0.290 RESID 15 (V): C 177.318 177.318 178.445 -1.127 RESID 15 (V): CA 66.820 66.820 65.799 1.021 RESID 15 (V): CB 30.969 30.969 31.436 -0.467 RESID 15 (V): H 8.279 8.279 8.237 0.042 RESID 16 (I): N 120.977 120.977 120.287 0.690 RESID 16 (I): HA 3.959 3.959 3.787 0.172 RESID 16 (I): C 179.667 179.667 178.157 1.510 RESID 16 (I): CA 64.513 64.513 64.553 -0.040 RESID 16 (I): CB 36.631 36.631 36.827 -0.196 RESID 16 (I): H 8.513 8.513 8.307 0.206 RESID 17 (A): N 122.195 122.195 121.226 0.969 RESID 17 (A): HA 4.085 4.085 4.164 -0.079 RESID 17 (A): C 177.701 177.701 179.919 -2.218 RESID 17 (A): CA 54.890 54.890 55.248 -0.358 RESID 17 (A): CB 17.352 17.352 18.275 -0.923 RESID 17 (A): H 8.041 8.041 7.871 0.170 RESID 18 (M): N 117.769 117.769 118.600 -0.831 RESID 18 (M): HA 4.240 4.240 4.373 -0.133 RESID 18 (M): C 177.864 177.864 178.732 -0.868 RESID 18 (M): CA 58.887 58.887 59.752 -0.865 RESID 18 (M): CB 32.366 32.366 32.656 -0.289 RESID 18 (M): H 8.631 8.631 8.377 0.254 RESID 19 (E): N 115.854 115.854 120.010 -4.156 RESID 19 (E): HA 3.905 3.905 3.928 -0.023 RESID 19 (E): C 176.531 176.531 179.185 -2.654 RESID 19 (E): CA 59.333 59.333 59.422 -0.090 RESID 19 (E): CB 27.157 27.157 29.355 -2.198 RESID 19 (E): H 8.925 8.925 8.264 0.661 RESID 20 (F): N 119.967 119.967 119.367 0.600 RESID 20 (F): HA 4.178 4.178 4.305 -0.127 RESID 20 (F): C 176.051 176.051 177.046 -0.995 RESID 20 (F): CA 61.141 61.141 60.291 0.850 RESID 20 (F): CB 38.231 38.231 39.223 -0.992 RESID 20 (F): H 8.114 8.114 8.097 0.017 RESID 21 (W): N 119.487 119.487 121.609 -2.122 RESID 21 (W): HA 4.189 4.189 4.165 0.024 RESID 21 (W): C 176.652 176.652 177.342 -0.690 RESID 21 (W): CA 60.373 60.373 60.628 -0.255 RESID 21 (W): CB 28.221 28.221 29.273 -1.052 RESID 21 (W): H 8.581 8.581 8.332 0.249 RESID 22 (L): N 116.968 116.968 120.549 -3.581 RESID 22 (L): HA 3.749 3.749 2.809 0.940 RESID 22 (L): C 177.548 177.548 178.630 -1.082 RESID 22 (L): CA 57.505 57.505 57.802 -0.297 RESID 22 (L): CB 41.329 41.329 41.086 0.243 RESID 22 (L): H 8.140 8.140 8.358 -0.218 RESID 23 (L): N 118.881 118.881 118.799 0.082 RESID 23 (L): HA 3.762 3.762 3.751 0.011 RESID 23 (L): C 177.559 177.559 179.307 -1.748 RESID 23 (L): CA 57.922 57.922 58.035 -0.113 RESID 23 (L): CB 41.351 41.351 41.762 -0.411 RESID 23 (L): H 8.109 8.109 7.695 0.414 RESID 24 (L): N 118.480 118.480 118.933 -0.453 RESID 24 (L): HA 3.707 3.707 3.709 -0.002 RESID 24 (L): C 178.138 178.138 178.644 -0.506 RESID 24 (L): CA 57.727 57.727 57.856 -0.129 RESID 24 (L): CB 40.703 40.703 41.544 -0.841 RESID 24 (L): H 8.175 8.175 7.642 0.533 RESID 25 (V): N 117.639 117.639 119.880 -2.241 RESID 25 (V): HA 3.425 3.425 3.421 0.004 RESID 25 (V): C 177.919 177.919 177.569 0.350 RESID 25 (V): CA 66.412 66.412 67.256 -0.844 RESID 25 (V): CB 30.598 30.598 31.730 -1.132 RESID 25 (V): H 8.247 8.247 7.993 0.254 RESID 26 (I): N 119.157 119.157 118.679 0.478 RESID 26 (I): HA 3.592 3.592 3.587 0.005 RESID 26 (I): C 178.973 178.973 178.230 0.743 RESID 26 (I): CA 64.710 64.710 65.216 -0.506 RESID 26 (I): CB 36.943 36.943 37.195 -0.252 RESID 26 (I): H 8.202 8.202 8.262 -0.060 RESID 27 (I): N 123.208 123.208 119.969 3.239 RESID 27 (I): HA 3.546 3.546 3.651 -0.105 RESID 27 (I): C 177.416 177.416 177.780 -0.364 RESID 27 (I): CA 65.361 65.361 65.461 -0.100 RESID 27 (I): CB 36.861 36.861 37.943 -1.082 RESID 27 (I): H 8.744 8.744 7.837 0.907 RESID 28 (L): N 120.044 120.044 121.117 -1.073 RESID 28 (L): HA 3.973 3.973 3.872 0.101 RESID 28 (L): C 178.771 178.771 178.988 -0.217 RESID 28 (L): CA 57.575 57.575 58.495 -0.920 RESID 28 (L): CB 40.649 40.649 41.681 -1.032 RESID 28 (L): H 8.752 8.752 8.256 0.496 RESID 29 (R): N 116.435 116.435 117.979 -1.544 RESID 29 (R): HA 4.046 4.046 3.966 0.080 RESID 29 (R): C 177.555 177.555 178.856 -1.301 RESID 29 (R): CA 57.662 57.662 59.883 -2.221 RESID 29 (R): CB 29.532 29.532 29.941 -0.409 RESID 29 (R): H 8.085 8.085 8.683 -0.598 RESID 30 (T): N 113.598 113.598 116.830 -3.232 RESID 30 (T): HA 4.078 4.078 4.025 0.053 RESID 30 (T): C 175.493 175.493 176.367 -0.874 RESID 30 (T): CA 64.777 64.777 66.456 -1.679 RESID 30 (T): CB 68.437 68.437 68.290 0.147 RESID 30 (T): H 7.874 7.874 7.573 0.301 RESID 31 (V): N 120.483 120.483 120.763 -0.280 RESID 31 (V): HA 3.866 3.866 3.513 0.353 RESID 31 (V): C 176.313 176.313 177.835 -1.522 RESID 31 (V): CA 64.224 64.224 66.418 -2.194 RESID 31 (V): CB 31.281 31.281 31.581 -0.300 RESID 31 (V): H 8.197 8.197 8.303 -0.106 RESID 32 (K): N 120.587 120.587 118.470 2.117 RESID 32 (K): HA 4.200 4.200 4.148 0.052 RESID 32 (K): C 176.794 176.794 179.310 -2.516 RESID 32 (K): CA 56.963 56.963 59.101 -2.138 RESID 32 (K): CB 31.726 31.726 32.263 -0.537 RESID 32 (K): H 7.954 7.954 7.620 0.334 RESID 33 (R): N 119.980 119.980 119.923 0.057 RESID 33 (R): HA 4.225 4.225 4.025 0.200 RESID 33 (R): C 176.313 176.313 178.557 -2.244 RESID 33 (R): CA 56.264 56.264 58.969 -2.705 RESID 33 (R): CB 29.740 29.740 29.734 0.006 RESID 33 (R): H 7.877 7.877 7.490 0.387 RESID 34 (A): N 123.682 123.682 121.089 2.593 RESID 34 (A): HA 4.277 4.277 4.171 0.106 RESID 34 (A): C 177.085 177.085 178.904 -1.819 RESID 34 (A): CA 52.523 52.523 54.631 -2.108 RESID 34 (A): CB 18.317 18.317 18.342 -0.025 RESID 34 (A): H 8.105 8.105 8.011 0.094 RESID 35 (N): N 116.786 116.786 116.599 0.187 RESID 35 (N): HA 4.722 4.722 4.581 0.141 RESID 35 (N): C 174.979 174.979 176.407 -1.428 RESID 35 (N): CA 52.886 52.886 53.127 -0.241 RESID 35 (N): CB 38.625 38.625 38.088 0.537 RESID 35 (N): H 8.134 8.134 8.049 0.085 RESID 36 (G): N 108.843 108.843 106.872 1.971 RESID 36 (G): C 173.341 173.341 174.220 -0.879 RESID 36 (G): CA 44.888 44.888 45.851 -0.963 RESID 36 (G): H 8.113 8.113 7.540 0.573 N HA C CA CB H RESID 3 (T): -2.495 0.078 -1.647 -1.355 0.130 -0.292 RESID 4 (N): -0.748 0.108 -1.451 -1.035 -0.889 -0.067 RESID 5 (L): -1.643 0.118 -0.975 -0.540 -0.358 0.244 RESID 6 (E): -2.359 -0.076 -2.692 -0.509 -2.241 -0.321 RESID 7 (I): -1.114 -0.182 -1.273 -0.258 -1.347 0.011 RESID 8 (I): -2.244 -0.069 -1.390 -0.650 -0.942 -0.163 RESID 9 (I): -0.795 0.231 1.395 -1.559 -1.248 -0.560 RESID 10 (L): 4.805 0.106 -2.030 0.672 -0.300 0.688 RESID 11 (V): -1.044 -0.047 -0.771 0.169 0.071 -0.350 RESID 12 (E): -3.376 -0.158 -1.742 0.759 -2.384 1.325 RESID 13 (T): 0.418 -0.255 -1.838 0.981 -0.037 0.563 RESID 14 (A): -0.436 -0.118 -1.540 0.031 -0.941 0.059 RESID 15 (V): -2.098 -0.290 -1.127 1.021 -0.467 0.042 RESID 16 (I): 0.690 0.172 1.510 -0.040 -0.196 0.206 RESID 17 (A): 0.969 -0.079 -2.218 -0.358 -0.923 0.170 RESID 18 (M): -0.831 -0.133 -0.868 -0.865 -0.289 0.254 RESID 19 (E): -4.156 -0.023 -2.654 -0.090 -2.198 0.661 RESID 20 (F): 0.600 -0.127 -0.995 0.850 -0.992 0.017 RESID 21 (W): -2.122 0.024 -0.690 -0.255 -1.052 0.249 RESID 22 (L): -3.581 0.940 -1.082 -0.297 0.243 -0.218 RESID 23 (L): 0.082 0.011 -1.748 -0.113 -0.411 0.414 RESID 24 (L): -0.453 -0.002 -0.506 -0.129 -0.841 0.533 RESID 25 (V): -2.241 0.004 0.350 -0.844 -1.132 0.254 RESID 26 (I): 0.478 0.005 0.743 -0.506 -0.252 -0.060 RESID 27 (I): 3.239 -0.105 -0.364 -0.100 -1.082 0.907 RESID 28 (L): -1.073 0.101 -0.217 -0.920 -1.032 0.496 RESID 29 (R): -1.544 0.080 -1.301 -2.221 -0.409 -0.598 RESID 30 (T): -3.232 0.053 -0.874 -1.679 0.147 0.301 RESID 31 (V): -0.280 0.353 -1.522 -2.194 -0.300 -0.106 RESID 32 (K): 2.117 0.052 -2.516 -2.138 -0.537 0.334 RESID 33 (R): 0.057 0.200 -2.244 -2.705 0.006 0.387 RESID 34 (A): 2.593 0.106 -1.819 -2.108 -0.025 0.094 RESID 35 (N): 0.187 0.141 -1.428 -0.241 0.537 0.085 RESID 36 (G): 1.971 ----- -0.879 -0.963 ----- 0.573 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 35 Average Difference: 0.628 +/- 2.001 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 36 Average Difference: -0.042 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.501 ppm Count: 35 Average Difference: 1.132 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 35 Average Difference: 0.551 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 34 Average Difference: 0.668 +/- 0.701 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 35 Average Difference: -0.174 +/- 0.404 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 124.648 -2.893 RESID 2 (K): HA 3.971 3.971 4.181 -0.210 RESID 2 (K): C 176.772 176.772 178.008 -1.236 RESID 2 (K): CA 59.061 59.061 57.870 1.191 RESID 2 (K): CB 31.709 31.709 32.663 -0.954 RESID 2 (K): H 8.561 8.561 8.685 -0.124 RESID 3 (T): N 113.102 113.102 116.362 -3.260 RESID 3 (T): HA 3.992 3.992 3.847 0.145 RESID 3 (T): C 174.816 174.816 176.276 -1.460 RESID 3 (T): CA 64.722 64.722 67.236 -2.514 RESID 3 (T): CB 68.109 68.109 68.316 -0.207 RESID 3 (T): H 8.021 8.021 8.229 -0.208 RESID 4 (N): N 118.987 118.987 119.351 -0.364 RESID 4 (N): HA 4.509 4.509 4.365 0.144 RESID 4 (N): C 176.357 176.357 177.582 -1.225 RESID 4 (N): CA 55.145 55.145 56.372 -1.227 RESID 4 (N): CB 37.451 37.451 38.554 -1.103 RESID 4 (N): H 7.658 7.658 7.886 -0.228 RESID 5 (L): N 118.509 118.509 120.315 -1.806 RESID 5 (L): HA 4.036 4.036 3.895 0.141 RESID 5 (L): C 177.875 177.875 178.787 -0.912 RESID 5 (L): CA 57.402 57.402 58.196 -0.793 RESID 5 (L): CB 41.100 41.100 41.504 -0.404 RESID 5 (L): H 7.795 7.795 7.942 -0.147 RESID 6 (E): N 116.513 116.513 118.737 -2.224 RESID 6 (E): HA 3.828 3.828 3.900 -0.072 RESID 6 (E): C 176.892 176.892 179.578 -2.686 RESID 6 (E): CA 59.213 59.213 59.699 -0.486 RESID 6 (E): CB 27.065 27.065 29.315 -2.250 RESID 6 (E): H 8.053 8.053 8.327 -0.274 RESID 7 (I): N 118.435 118.435 119.556 -1.121 RESID 7 (I): HA 3.674 3.674 3.852 -0.178 RESID 7 (I): C 176.630 176.630 177.944 -1.314 RESID 7 (I): CA 64.697 64.697 64.956 -0.259 RESID 7 (I): CB 36.812 36.812 38.148 -1.336 RESID 7 (I): H 7.854 7.854 7.846 0.008 RESID 8 (I): N 119.327 119.327 121.591 -2.264 RESID 8 (I): HA 3.521 3.521 3.594 -0.073 RESID 8 (I): C 176.772 176.772 178.171 -1.399 RESID 8 (I): CA 65.329 65.329 65.972 -0.643 RESID 8 (I): CB 36.806 36.806 37.747 -0.941 RESID 8 (I): H 7.727 7.727 7.944 -0.217 RESID 9 (I): N 119.384 119.384 120.290 -0.906 RESID 9 (I): HA 3.889 3.889 3.669 0.220 RESID 9 (I): C 179.110 179.110 177.738 1.372 RESID 9 (I): CA 64.323 64.323 65.859 -1.536 RESID 9 (I): CB 36.928 36.928 38.215 -1.286 RESID 9 (I): H 7.843 7.843 8.421 -0.578 RESID 10 (L): N 124.980 124.980 120.139 4.841 RESID 10 (L): HA 3.971 3.971 3.872 0.099 RESID 10 (L): C 177.121 177.121 179.162 -2.041 RESID 10 (L): CA 58.882 58.882 58.210 0.672 RESID 10 (L): CB 41.069 41.069 41.325 -0.256 RESID 10 (L): H 8.333 8.333 7.653 0.680 RESID 11 (V): N 117.153 117.153 118.208 -1.055 RESID 11 (V): HA 3.499 3.499 3.555 -0.056 RESID 11 (V): C 177.471 177.471 178.263 -0.792 RESID 11 (V): CA 66.507 66.507 66.289 0.218 RESID 11 (V): CB 30.824 30.824 30.752 0.072 RESID 11 (V): H 8.270 8.270 8.624 -0.354 RESID 12 (E): N 116.588 116.588 120.038 -3.450 RESID 12 (E): HA 3.732 3.732 3.892 -0.160 RESID 12 (E): C 177.471 177.471 179.207 -1.736 RESID 12 (E): CA 61.018 61.018 60.267 0.751 RESID 12 (E): CB 26.937 26.937 29.331 -2.394 RESID 12 (E): H 9.137 9.137 7.812 1.325 RESID 13 (T): N 116.250 116.250 115.858 0.392 RESID 13 (T): HA 3.732 3.732 3.985 -0.253 RESID 13 (T): C 174.597 174.597 176.443 -1.846 RESID 13 (T): CA 67.291 67.291 66.306 0.985 RESID 13 (T): CB 68.249 68.249 68.284 -0.035 RESID 13 (T): H 8.527 8.527 7.962 0.565 RESID 14 (A): N 122.920 122.920 123.200 -0.280 RESID 14 (A): HA 3.943 3.943 4.053 -0.110 RESID 14 (A): C 178.455 178.455 179.957 -1.502 RESID 14 (A): CA 54.946 54.946 54.825 0.121 RESID 14 (A): CB 17.106 17.106 18.121 -1.015 RESID 14 (A): H 7.810 7.810 7.697 0.113 RESID 15 (V): N 118.461 118.461 120.811 -2.350 RESID 15 (V): HA 3.522 3.522 3.763 -0.241 RESID 15 (V): C 177.318 177.318 178.149 -0.831 RESID 15 (V): CA 66.820 66.820 66.665 0.155 RESID 15 (V): CB 30.969 30.969 31.955 -0.986 RESID 15 (V): H 8.279 8.279 8.168 0.111 RESID 16 (I): N 120.977 120.977 119.953 1.024 RESID 16 (I): HA 3.959 3.959 3.770 0.189 RESID 16 (I): C 179.667 179.667 178.034 1.633 RESID 16 (I): CA 64.513 64.513 64.420 0.093 RESID 16 (I): CB 36.631 36.631 36.969 -0.338 RESID 16 (I): H 8.513 8.513 8.218 0.295 RESID 17 (A): N 122.195 122.195 121.243 0.952 RESID 17 (A): HA 4.085 4.085 4.159 -0.074 RESID 17 (A): C 177.701 177.701 179.930 -2.229 RESID 17 (A): CA 54.890 54.890 55.246 -0.356 RESID 17 (A): CB 17.352 17.352 18.277 -0.925 RESID 17 (A): H 8.041 8.041 7.870 0.171 RESID 18 (M): N 117.769 117.769 118.569 -0.800 RESID 18 (M): HA 4.240 4.240 4.370 -0.130 RESID 18 (M): C 177.864 177.864 178.733 -0.869 RESID 18 (M): CA 58.887 58.887 59.734 -0.848 RESID 18 (M): CB 32.366 32.366 32.652 -0.286 RESID 18 (M): H 8.631 8.631 8.367 0.264 RESID 19 (E): N 115.854 115.854 119.989 -4.135 RESID 19 (E): HA 3.905 3.905 3.930 -0.025 RESID 19 (E): C 176.531 176.531 179.168 -2.637 RESID 19 (E): CA 59.333 59.333 59.422 -0.089 RESID 19 (E): CB 27.157 27.157 29.366 -2.209 RESID 19 (E): H 8.925 8.925 8.274 0.651 RESID 20 (F): N 119.967 119.967 119.276 0.691 RESID 20 (F): HA 4.178 4.178 4.309 -0.131 RESID 20 (F): C 176.051 176.051 177.036 -0.985 RESID 20 (F): CA 61.141 61.141 60.326 0.815 RESID 20 (F): CB 38.231 38.231 39.308 -1.077 RESID 20 (F): H 8.114 8.114 8.098 0.017 RESID 21 (W): N 119.487 119.487 121.678 -2.191 RESID 21 (W): HA 4.189 4.189 4.178 0.011 RESID 21 (W): C 176.652 176.652 177.229 -0.577 RESID 21 (W): CA 60.373 60.373 60.578 -0.205 RESID 21 (W): CB 28.221 28.221 29.363 -1.143 RESID 21 (W): H 8.581 8.581 8.331 0.250 RESID 22 (L): N 116.968 116.968 120.699 -3.731 RESID 22 (L): HA 3.749 3.749 2.863 0.886 RESID 22 (L): C 177.548 177.548 178.589 -1.041 RESID 22 (L): CA 57.505 57.505 57.792 -0.287 RESID 22 (L): CB 41.329 41.329 41.128 0.201 RESID 22 (L): H 8.140 8.140 8.353 -0.213 RESID 23 (L): N 118.881 118.881 118.752 0.129 RESID 23 (L): HA 3.762 3.762 3.764 -0.002 RESID 23 (L): C 177.559 177.559 179.416 -1.857 RESID 23 (L): CA 57.922 57.922 57.998 -0.076 RESID 23 (L): CB 41.351 41.351 41.757 -0.406 RESID 23 (L): H 8.109 8.109 7.705 0.404 RESID 24 (L): N 118.480 118.480 118.631 -0.151 RESID 24 (L): HA 3.707 3.707 3.780 -0.073 RESID 24 (L): C 178.138 178.138 178.622 -0.484 RESID 24 (L): CA 57.727 57.727 57.678 0.049 RESID 24 (L): CB 40.703 40.703 41.506 -0.803 RESID 24 (L): H 8.175 8.175 7.523 0.652 RESID 25 (V): N 117.639 117.639 120.455 -2.816 RESID 25 (V): HA 3.425 3.425 3.553 -0.128 RESID 25 (V): C 177.919 177.919 177.663 0.256 RESID 25 (V): CA 66.412 66.412 66.714 -0.302 RESID 25 (V): CB 30.598 30.598 31.386 -0.788 RESID 25 (V): H 8.247 8.247 7.896 0.351 RESID 26 (I): N 119.157 119.157 118.705 0.452 RESID 26 (I): HA 3.592 3.592 3.596 -0.004 RESID 26 (I): C 178.973 178.973 178.679 0.294 RESID 26 (I): CA 64.710 64.710 65.170 -0.460 RESID 26 (I): CB 36.943 36.943 37.225 -0.282 RESID 26 (I): H 8.202 8.202 8.279 -0.077 RESID 27 (I): N 123.208 123.208 120.325 2.883 RESID 27 (I): HA 3.546 3.546 3.680 -0.134 RESID 27 (I): C 177.416 177.416 177.501 -0.085 RESID 27 (I): CA 65.361 65.361 65.289 0.072 RESID 27 (I): CB 36.861 36.861 38.016 -1.155 RESID 27 (I): H 8.744 8.744 7.422 1.322 RESID 28 (L): N 120.044 120.044 120.973 -0.929 RESID 28 (L): HA 3.973 3.973 3.848 0.125 RESID 28 (L): C 178.771 178.771 178.969 -0.198 RESID 28 (L): CA 57.575 57.575 58.567 -0.992 RESID 28 (L): CB 40.649 40.649 41.648 -0.999 RESID 28 (L): H 8.752 8.752 8.190 0.562 RESID 29 (R): N 116.435 116.435 117.910 -1.475 RESID 29 (R): HA 4.046 4.046 3.954 0.092 RESID 29 (R): C 177.555 177.555 178.830 -1.275 RESID 29 (R): CA 57.662 57.662 59.924 -2.262 RESID 29 (R): CB 29.532 29.532 29.908 -0.376 RESID 29 (R): H 8.085 8.085 8.707 -0.622 RESID 30 (T): N 113.598 113.598 116.532 -2.934 RESID 30 (T): HA 4.078 4.078 3.989 0.089 RESID 30 (T): C 175.493 175.493 176.473 -0.980 RESID 30 (T): CA 64.777 64.777 66.627 -1.850 RESID 30 (T): CB 68.437 68.437 68.267 0.170 RESID 30 (T): H 7.874 7.874 7.592 0.282 RESID 31 (V): N 120.483 120.483 120.666 -0.183 RESID 31 (V): HA 3.866 3.866 3.562 0.304 RESID 31 (V): C 176.313 176.313 177.869 -1.556 RESID 31 (V): CA 64.224 64.224 66.750 -2.526 RESID 31 (V): CB 31.281 31.281 31.261 0.020 RESID 31 (V): H 8.197 8.197 8.418 -0.221 RESID 32 (K): N 120.587 120.587 118.417 2.170 RESID 32 (K): HA 4.200 4.200 4.077 0.123 RESID 32 (K): C 176.794 176.794 178.436 -1.642 RESID 32 (K): CA 56.963 56.963 59.301 -2.338 RESID 32 (K): CB 31.726 31.726 32.265 -0.539 RESID 32 (K): H 7.954 7.954 7.695 0.259 RESID 33 (R): N 119.980 119.980 119.816 0.164 RESID 33 (R): HA 4.225 4.225 4.058 0.167 RESID 33 (R): C 176.313 176.313 178.613 -2.300 RESID 33 (R): CA 56.264 56.264 59.039 -2.775 RESID 33 (R): CB 29.740 29.740 29.449 0.291 RESID 33 (R): H 7.877 7.877 8.070 -0.193 RESID 34 (A): N 123.682 123.682 122.497 1.185 RESID 34 (A): HA 4.277 4.277 4.184 0.093 RESID 34 (A): C 177.085 177.085 179.295 -2.210 RESID 34 (A): CA 52.523 52.523 54.356 -1.833 RESID 34 (A): CB 18.317 18.317 18.445 -0.128 RESID 34 (A): H 8.105 8.105 7.845 0.260 RESID 35 (N): N 116.786 116.786 117.494 -0.708 RESID 35 (N): HA 4.722 4.722 4.522 0.200 RESID 35 (N): C 174.979 174.979 176.635 -1.656 RESID 35 (N): CA 52.886 52.886 54.912 -2.026 RESID 35 (N): CB 38.625 38.625 39.219 -0.595 RESID 35 (N): H 8.134 8.134 7.722 0.412 RESID 36 (G): N 108.843 108.843 106.454 2.389 RESID 36 (G): C 173.341 173.341 173.805 -0.464 RESID 36 (G): CA 44.888 44.888 45.022 -0.134 RESID 36 (G): H 8.113 8.113 7.819 0.294 N HA C CA CB H RESID 3 (T): -3.260 0.145 -1.460 -2.514 -0.207 -0.208 RESID 4 (N): -0.364 0.144 -1.225 -1.227 -1.103 -0.228 RESID 5 (L): -1.806 0.141 -0.912 -0.793 -0.404 -0.147 RESID 6 (E): -2.224 -0.072 -2.686 -0.486 -2.250 -0.274 RESID 7 (I): -1.121 -0.178 -1.314 -0.259 -1.336 0.008 RESID 8 (I): -2.264 -0.073 -1.399 -0.643 -0.941 -0.217 RESID 9 (I): -0.906 0.220 1.372 -1.536 -1.286 -0.578 RESID 10 (L): 4.841 0.099 -2.041 0.672 -0.256 0.680 RESID 11 (V): -1.055 -0.056 -0.792 0.218 0.072 -0.354 RESID 12 (E): -3.450 -0.160 -1.736 0.751 -2.394 1.325 RESID 13 (T): 0.392 -0.253 -1.846 0.985 -0.035 0.565 RESID 14 (A): -0.280 -0.110 -1.502 0.121 -1.015 0.113 RESID 15 (V): -2.350 -0.241 -0.831 0.155 -0.986 0.111 RESID 16 (I): 1.024 0.189 1.633 0.093 -0.338 0.295 RESID 17 (A): 0.952 -0.074 -2.229 -0.356 -0.925 0.171 RESID 18 (M): -0.800 -0.130 -0.869 -0.848 -0.286 0.264 RESID 19 (E): -4.135 -0.025 -2.637 -0.089 -2.209 0.651 RESID 20 (F): 0.691 -0.131 -0.985 0.815 -1.077 0.017 RESID 21 (W): -2.191 0.011 -0.577 -0.205 -1.143 0.250 RESID 22 (L): -3.731 0.886 -1.041 -0.287 0.201 -0.213 RESID 23 (L): 0.129 -0.002 -1.857 -0.076 -0.406 0.404 RESID 24 (L): -0.151 -0.073 -0.484 0.049 -0.803 0.652 RESID 25 (V): -2.816 -0.128 0.256 -0.302 -0.788 0.351 RESID 26 (I): 0.452 -0.004 0.294 -0.460 -0.282 -0.077 RESID 27 (I): 2.883 -0.134 -0.085 0.072 -1.155 1.322 RESID 28 (L): -0.929 0.125 -0.198 -0.992 -0.999 0.562 RESID 29 (R): -1.475 0.092 -1.275 -2.262 -0.376 -0.622 RESID 30 (T): -2.934 0.089 -0.980 -1.850 0.170 0.282 RESID 31 (V): -0.183 0.304 -1.556 -2.526 0.020 -0.221 RESID 32 (K): 2.170 0.123 -1.642 -2.338 -0.539 0.259 RESID 33 (R): 0.164 0.167 -2.300 -2.775 0.291 -0.193 RESID 34 (A): 1.185 0.093 -2.210 -1.833 -0.128 0.260 RESID 35 (N): -0.708 0.200 -1.656 -2.026 -0.595 0.412 RESID 36 (G): 2.389 ----- -0.464 -0.134 ----- 0.294 DATA CS_STAT_INFO N RMS: 2.112 ppm Count: 35 Average Difference: 0.707 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 36 Average Difference: -0.029 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.468 ppm Count: 35 Average Difference: 1.099 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 35 Average Difference: 0.620 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 34 Average Difference: 0.719 +/- 0.677 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 35 Average Difference: -0.166 +/- 0.446 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 123.480 -1.725 RESID 2 (K): HA 3.971 3.971 4.063 -0.092 RESID 2 (K): C 176.772 176.772 177.942 -1.170 RESID 2 (K): CA 59.061 59.061 58.702 0.360 RESID 2 (K): CB 31.709 31.709 32.430 -0.721 RESID 2 (K): H 8.561 8.561 8.609 -0.048 RESID 3 (T): N 113.102 113.102 115.857 -2.755 RESID 3 (T): HA 3.992 3.992 3.916 0.076 RESID 3 (T): C 174.816 174.816 176.543 -1.727 RESID 3 (T): CA 64.722 64.722 67.188 -2.466 RESID 3 (T): CB 68.109 68.109 68.357 -0.248 RESID 3 (T): H 8.021 8.021 8.133 -0.113 RESID 4 (N): N 118.987 118.987 119.668 -0.681 RESID 4 (N): HA 4.509 4.509 4.433 0.076 RESID 4 (N): C 176.357 176.357 177.614 -1.257 RESID 4 (N): CA 55.145 55.145 56.185 -1.040 RESID 4 (N): CB 37.451 37.451 38.185 -0.734 RESID 4 (N): H 7.658 7.658 8.007 -0.349 RESID 5 (L): N 118.509 118.509 120.541 -2.032 RESID 5 (L): HA 4.036 4.036 3.847 0.189 RESID 5 (L): C 177.875 177.875 178.816 -0.941 RESID 5 (L): CA 57.402 57.402 58.352 -0.951 RESID 5 (L): CB 41.100 41.100 41.379 -0.279 RESID 5 (L): H 7.795 7.795 7.933 -0.138 RESID 6 (E): N 116.513 116.513 118.526 -2.013 RESID 6 (E): HA 3.828 3.828 3.891 -0.063 RESID 6 (E): C 176.892 176.892 179.489 -2.597 RESID 6 (E): CA 59.213 59.213 59.676 -0.463 RESID 6 (E): CB 27.065 27.065 29.345 -2.280 RESID 6 (E): H 8.053 8.053 7.905 0.148 RESID 7 (I): N 118.435 118.435 119.947 -1.512 RESID 7 (I): HA 3.674 3.674 3.777 -0.103 RESID 7 (I): C 176.630 176.630 177.919 -1.289 RESID 7 (I): CA 64.697 64.697 65.329 -0.632 RESID 7 (I): CB 36.812 36.812 38.059 -1.248 RESID 7 (I): H 7.854 7.854 7.838 0.016 RESID 8 (I): N 119.327 119.327 120.969 -1.642 RESID 8 (I): HA 3.521 3.521 3.578 -0.057 RESID 8 (I): C 176.772 176.772 178.306 -1.534 RESID 8 (I): CA 65.329 65.329 65.832 -0.503 RESID 8 (I): CB 36.806 36.806 37.593 -0.787 RESID 8 (I): H 7.727 7.727 8.203 -0.476 RESID 9 (I): N 119.384 119.384 120.505 -1.121 RESID 9 (I): HA 3.889 3.889 3.671 0.218 RESID 9 (I): C 179.110 179.110 177.795 1.315 RESID 9 (I): CA 64.323 64.323 65.799 -1.476 RESID 9 (I): CB 36.928 36.928 38.201 -1.273 RESID 9 (I): H 7.843 7.843 8.089 -0.246 RESID 10 (L): N 124.980 124.980 120.169 4.811 RESID 10 (L): HA 3.971 3.971 3.847 0.124 RESID 10 (L): C 177.121 177.121 179.168 -2.047 RESID 10 (L): CA 58.882 58.882 58.192 0.690 RESID 10 (L): CB 41.069 41.069 41.257 -0.188 RESID 10 (L): H 8.333 8.333 7.648 0.685 RESID 11 (V): N 117.153 117.153 117.775 -0.622 RESID 11 (V): HA 3.499 3.499 3.551 -0.052 RESID 11 (V): C 177.471 177.471 178.366 -0.895 RESID 11 (V): CA 66.507 66.507 66.365 0.143 RESID 11 (V): CB 30.824 30.824 30.637 0.187 RESID 11 (V): H 8.270 8.270 8.698 -0.428 RESID 12 (E): N 116.588 116.588 119.866 -3.278 RESID 12 (E): HA 3.732 3.732 3.856 -0.124 RESID 12 (E): C 177.471 177.471 179.252 -1.781 RESID 12 (E): CA 61.018 61.018 60.246 0.772 RESID 12 (E): CB 26.937 26.937 29.284 -2.347 RESID 12 (E): H 9.137 9.137 7.806 1.331 RESID 13 (T): N 116.250 116.250 115.842 0.408 RESID 13 (T): HA 3.732 3.732 3.960 -0.228 RESID 13 (T): C 174.597 174.597 176.503 -1.906 RESID 13 (T): CA 67.291 67.291 67.076 0.215 RESID 13 (T): CB 68.249 68.249 68.727 -0.478 RESID 13 (T): H 8.527 8.527 7.954 0.573 RESID 14 (A): N 122.920 122.920 123.477 -0.557 RESID 14 (A): HA 3.943 3.943 4.137 -0.194 RESID 14 (A): C 178.455 178.455 180.090 -1.635 RESID 14 (A): CA 54.946 54.946 54.889 0.057 RESID 14 (A): CB 17.106 17.106 18.125 -1.019 RESID 14 (A): H 7.810 7.810 7.797 0.013 RESID 15 (V): N 118.461 118.461 120.388 -1.927 RESID 15 (V): HA 3.522 3.522 3.685 -0.163 RESID 15 (V): C 177.318 177.318 178.072 -0.754 RESID 15 (V): CA 66.820 66.820 66.317 0.503 RESID 15 (V): CB 30.969 30.969 32.079 -1.110 RESID 15 (V): H 8.279 8.279 8.161 0.118 RESID 16 (I): N 120.977 120.977 119.633 1.344 RESID 16 (I): HA 3.959 3.959 3.711 0.248 RESID 16 (I): C 179.667 179.667 178.061 1.606 RESID 16 (I): CA 64.513 64.513 63.926 0.587 RESID 16 (I): CB 36.631 36.631 36.944 -0.313 RESID 16 (I): H 8.513 8.513 8.553 -0.040 RESID 17 (A): N 122.195 122.195 121.049 1.146 RESID 17 (A): HA 4.085 4.085 4.338 -0.253 RESID 17 (A): C 177.701 177.701 179.700 -1.999 RESID 17 (A): CA 54.890 54.890 55.169 -0.279 RESID 17 (A): CB 17.352 17.352 18.336 -0.984 RESID 17 (A): H 8.041 8.041 7.944 0.097 RESID 18 (M): N 117.769 117.769 119.356 -1.587 RESID 18 (M): HA 4.240 4.240 4.373 -0.133 RESID 18 (M): C 177.864 177.864 178.370 -0.506 RESID 18 (M): CA 58.887 58.887 59.733 -0.846 RESID 18 (M): CB 32.366 32.366 32.646 -0.280 RESID 18 (M): H 8.631 8.631 8.486 0.145 RESID 19 (E): N 115.854 115.854 119.470 -3.616 RESID 19 (E): HA 3.905 3.905 3.763 0.142 RESID 19 (E): C 176.531 176.531 178.742 -2.211 RESID 19 (E): CA 59.333 59.333 59.421 -0.088 RESID 19 (E): CB 27.157 27.157 29.334 -2.177 RESID 19 (E): H 8.925 8.925 8.084 0.841 RESID 20 (F): N 119.967 119.967 121.275 -1.308 RESID 20 (F): HA 4.178 4.178 4.107 0.071 RESID 20 (F): C 176.051 176.051 176.895 -0.844 RESID 20 (F): CA 61.141 61.141 60.343 0.798 RESID 20 (F): CB 38.231 38.231 38.935 -0.704 RESID 20 (F): H 8.114 8.114 7.949 0.165 RESID 21 (W): N 119.487 119.487 118.693 0.794 RESID 21 (W): HA 4.189 4.189 4.004 0.185 RESID 21 (W): C 176.652 176.652 178.206 -1.554 RESID 21 (W): CA 60.373 60.373 59.802 0.571 RESID 21 (W): CB 28.221 28.221 28.770 -0.549 RESID 21 (W): H 8.581 8.581 8.637 -0.056 RESID 22 (L): N 116.968 116.968 121.490 -4.522 RESID 22 (L): HA 3.749 3.749 2.372 1.377 RESID 22 (L): C 177.548 177.548 178.763 -1.215 RESID 22 (L): CA 57.505 57.505 57.152 0.353 RESID 22 (L): CB 41.329 41.329 40.999 0.330 RESID 22 (L): H 8.140 8.140 7.470 0.670 RESID 23 (L): N 118.881 118.881 118.922 -0.041 RESID 23 (L): HA 3.762 3.762 3.769 -0.007 RESID 23 (L): C 177.559 177.559 179.332 -1.773 RESID 23 (L): CA 57.922 57.922 58.159 -0.237 RESID 23 (L): CB 41.351 41.351 41.789 -0.438 RESID 23 (L): H 8.109 8.109 8.180 -0.071 RESID 24 (L): N 118.480 118.480 119.264 -0.784 RESID 24 (L): HA 3.707 3.707 3.768 -0.061 RESID 24 (L): C 178.138 178.138 179.077 -0.939 RESID 24 (L): CA 57.727 57.727 58.136 -0.409 RESID 24 (L): CB 40.703 40.703 41.634 -0.931 RESID 24 (L): H 8.175 8.175 8.324 -0.149 RESID 25 (V): N 117.639 117.639 120.097 -2.458 RESID 25 (V): HA 3.425 3.425 3.735 -0.310 RESID 25 (V): C 177.919 177.919 177.810 0.109 RESID 25 (V): CA 66.412 66.412 66.722 -0.310 RESID 25 (V): CB 30.598 30.598 31.933 -1.335 RESID 25 (V): H 8.247 8.247 8.324 -0.077 RESID 26 (I): N 119.157 119.157 119.294 -0.137 RESID 26 (I): HA 3.592 3.592 3.618 -0.026 RESID 26 (I): C 178.973 178.973 178.366 0.607 RESID 26 (I): CA 64.710 64.710 65.389 -0.679 RESID 26 (I): CB 36.943 36.943 37.237 -0.294 RESID 26 (I): H 8.202 8.202 8.380 -0.178 RESID 27 (I): N 123.208 123.208 119.817 3.391 RESID 27 (I): HA 3.546 3.546 3.683 -0.137 RESID 27 (I): C 177.416 177.416 177.763 -0.347 RESID 27 (I): CA 65.361 65.361 65.535 -0.174 RESID 27 (I): CB 36.861 36.861 37.996 -1.135 RESID 27 (I): H 8.744 8.744 8.083 0.661 RESID 28 (L): N 120.044 120.044 121.041 -0.997 RESID 28 (L): HA 3.973 3.973 3.872 0.101 RESID 28 (L): C 178.771 178.771 179.032 -0.261 RESID 28 (L): CA 57.575 57.575 58.615 -1.040 RESID 28 (L): CB 40.649 40.649 41.647 -0.998 RESID 28 (L): H 8.752 8.752 8.121 0.631 RESID 29 (R): N 116.435 116.435 117.876 -1.441 RESID 29 (R): HA 4.046 4.046 3.999 0.047 RESID 29 (R): C 177.555 177.555 178.943 -1.388 RESID 29 (R): CA 57.662 57.662 59.751 -2.089 RESID 29 (R): CB 29.532 29.532 29.963 -0.431 RESID 29 (R): H 8.085 8.085 8.795 -0.710 RESID 30 (T): N 113.598 113.598 116.967 -3.369 RESID 30 (T): HA 4.078 4.078 3.990 0.088 RESID 30 (T): C 175.493 175.493 176.633 -1.140 RESID 30 (T): CA 64.777 64.777 66.778 -2.001 RESID 30 (T): CB 68.437 68.437 68.642 -0.205 RESID 30 (T): H 7.874 7.874 7.541 0.333 RESID 31 (V): N 120.483 120.483 120.873 -0.390 RESID 31 (V): HA 3.866 3.866 3.552 0.314 RESID 31 (V): C 176.313 176.313 178.493 -2.180 RESID 31 (V): CA 64.224 64.224 66.418 -2.193 RESID 31 (V): CB 31.281 31.281 31.612 -0.331 RESID 31 (V): H 8.197 8.197 8.449 -0.252 RESID 32 (K): N 120.587 120.587 118.965 1.622 RESID 32 (K): HA 4.200 4.200 4.063 0.137 RESID 32 (K): C 176.794 176.794 178.656 -1.862 RESID 32 (K): CA 56.963 56.963 59.521 -2.558 RESID 32 (K): CB 31.726 31.726 32.268 -0.542 RESID 32 (K): H 7.954 7.954 7.858 0.096 RESID 33 (R): N 119.980 119.980 120.071 -0.091 RESID 33 (R): HA 4.225 4.225 4.044 0.181 RESID 33 (R): C 176.313 176.313 177.808 -1.495 RESID 33 (R): CA 56.264 56.264 58.715 -2.451 RESID 33 (R): CB 29.740 29.740 28.755 0.985 RESID 33 (R): H 7.877 7.877 7.415 0.462 RESID 34 (A): N 123.682 123.682 121.311 2.371 RESID 34 (A): HA 4.277 4.277 4.133 0.144 RESID 34 (A): C 177.085 177.085 178.751 -1.666 RESID 34 (A): CA 52.523 52.523 54.346 -1.823 RESID 34 (A): CB 18.317 18.317 18.474 -0.157 RESID 34 (A): H 8.105 8.105 7.859 0.246 RESID 35 (N): N 116.786 116.786 114.875 1.911 RESID 35 (N): HA 4.722 4.722 4.780 -0.058 RESID 35 (N): C 174.979 174.979 177.171 -2.192 RESID 35 (N): CA 52.886 52.886 52.693 0.194 RESID 35 (N): CB 38.625 38.625 38.903 -0.278 RESID 35 (N): H 8.134 8.134 7.937 0.197 RESID 36 (G): N 108.843 108.843 109.175 -0.332 RESID 36 (G): C 173.341 173.341 174.986 -1.645 RESID 36 (G): CA 44.888 44.888 46.248 -1.360 RESID 36 (G): H 8.113 8.113 8.003 0.110 N HA C CA CB H RESID 3 (T): -2.755 0.076 -1.727 -2.466 -0.248 -0.113 RESID 4 (N): -0.681 0.076 -1.257 -1.040 -0.734 -0.349 RESID 5 (L): -2.032 0.189 -0.941 -0.951 -0.279 -0.138 RESID 6 (E): -2.013 -0.063 -2.597 -0.463 -2.280 0.148 RESID 7 (I): -1.512 -0.103 -1.289 -0.632 -1.248 0.016 RESID 8 (I): -1.642 -0.057 -1.534 -0.503 -0.787 -0.476 RESID 9 (I): -1.121 0.218 1.315 -1.476 -1.273 -0.246 RESID 10 (L): 4.811 0.124 -2.047 0.690 -0.188 0.685 RESID 11 (V): -0.622 -0.052 -0.895 0.143 0.187 -0.428 RESID 12 (E): -3.278 -0.124 -1.781 0.772 -2.347 1.331 RESID 13 (T): 0.408 -0.228 -1.906 0.215 -0.478 0.573 RESID 14 (A): -0.557 -0.194 -1.635 0.057 -1.019 0.013 RESID 15 (V): -1.927 -0.163 -0.754 0.503 -1.110 0.118 RESID 16 (I): 1.344 0.248 1.606 0.587 -0.313 -0.040 RESID 17 (A): 1.146 -0.253 -1.999 -0.279 -0.984 0.097 RESID 18 (M): -1.587 -0.133 -0.506 -0.846 -0.280 0.145 RESID 19 (E): -3.616 0.142 -2.211 -0.088 -2.177 0.841 RESID 20 (F): -1.308 0.071 -0.844 0.798 -0.704 0.165 RESID 21 (W): 0.794 0.185 -1.554 0.571 -0.549 -0.056 RESID 22 (L): -4.522 1.377 -1.215 0.353 0.330 0.670 RESID 23 (L): -0.041 -0.007 -1.773 -0.237 -0.438 -0.071 RESID 24 (L): -0.784 -0.061 -0.939 -0.409 -0.931 -0.149 RESID 25 (V): -2.458 -0.310 0.109 -0.310 -1.335 -0.077 RESID 26 (I): -0.137 -0.026 0.607 -0.679 -0.294 -0.178 RESID 27 (I): 3.391 -0.137 -0.347 -0.174 -1.135 0.661 RESID 28 (L): -0.997 0.101 -0.261 -1.040 -0.998 0.631 RESID 29 (R): -1.441 0.047 -1.388 -2.089 -0.431 -0.710 RESID 30 (T): -3.369 0.088 -1.140 -2.001 -0.205 0.333 RESID 31 (V): -0.390 0.314 -2.180 -2.193 -0.331 -0.252 RESID 32 (K): 1.622 0.137 -1.862 -2.558 -0.542 0.096 RESID 33 (R): -0.091 0.181 -1.495 -2.451 0.985 0.462 RESID 34 (A): 2.371 0.144 -1.666 -1.823 -0.157 0.246 RESID 35 (N): 1.911 -0.058 -2.192 0.194 -0.278 0.197 RESID 36 (G): -0.332 ----- -1.645 -1.360 ----- 0.110 DATA CS_STAT_INFO N RMS: 2.072 ppm Count: 35 Average Difference: 0.661 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 36 Average Difference: -0.062 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.505 ppm Count: 35 Average Difference: 1.175 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 35 Average Difference: 0.595 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 34 Average Difference: 0.685 +/- 0.697 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 35 Average Difference: -0.120 +/- 0.415 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.755 121.755 124.540 -2.785 RESID 2 (K): HA 3.971 3.971 4.128 -0.157 RESID 2 (K): C 176.772 176.772 177.895 -1.123 RESID 2 (K): CA 59.061 59.061 58.428 0.633 RESID 2 (K): CB 31.709 31.709 32.617 -0.908 RESID 2 (K): H 8.561 8.561 8.556 0.005 RESID 3 (T): N 113.102 113.102 115.862 -2.760 RESID 3 (T): HA 3.992 3.992 3.863 0.129 RESID 3 (T): C 174.816 174.816 176.321 -1.505 RESID 3 (T): CA 64.722 64.722 67.175 -2.453 RESID 3 (T): CB 68.109 68.109 68.316 -0.207 RESID 3 (T): H 8.021 8.021 8.241 -0.220 RESID 4 (N): N 118.987 118.987 119.649 -0.662 RESID 4 (N): HA 4.509 4.509 4.342 0.167 RESID 4 (N): C 176.357 176.357 177.574 -1.217 RESID 4 (N): CA 55.145 55.145 56.253 -1.108 RESID 4 (N): CB 37.451 37.451 38.534 -1.083 RESID 4 (N): H 7.658 7.658 7.645 0.013 RESID 5 (L): N 118.509 118.509 120.388 -1.879 RESID 5 (L): HA 4.036 4.036 3.856 0.180 RESID 5 (L): C 177.875 177.875 178.783 -0.908 RESID 5 (L): CA 57.402 57.402 58.236 -0.834 RESID 5 (L): CB 41.100 41.100 41.474 -0.374 RESID 5 (L): H 7.795 7.795 7.916 -0.121 RESID 6 (E): N 116.513 116.513 118.598 -2.085 RESID 6 (E): HA 3.828 3.828 3.891 -0.063 RESID 6 (E): C 176.892 176.892 179.537 -2.645 RESID 6 (E): CA 59.213 59.213 59.689 -0.476 RESID 6 (E): CB 27.065 27.065 29.348 -2.283 RESID 6 (E): H 8.053 8.053 8.091 -0.038 RESID 7 (I): N 118.435 118.435 119.897 -1.462 RESID 7 (I): HA 3.674 3.674 3.802 -0.128 RESID 7 (I): C 176.630 176.630 177.868 -1.238 RESID 7 (I): CA 64.697 64.697 65.221 -0.524 RESID 7 (I): CB 36.812 36.812 38.111 -1.300 RESID 7 (I): H 7.854 7.854 7.923 -0.069 RESID 8 (I): N 119.327 119.327 121.111 -1.784 RESID 8 (I): HA 3.521 3.521 3.576 -0.055 RESID 8 (I): C 176.772 176.772 178.254 -1.482 RESID 8 (I): CA 65.329 65.329 65.903 -0.574 RESID 8 (I): CB 36.806 36.806 37.587 -0.782 RESID 8 (I): H 7.727 7.727 8.218 -0.491 RESID 9 (I): N 119.384 119.384 120.082 -0.698 RESID 9 (I): HA 3.889 3.889 3.716 0.173 RESID 9 (I): C 179.110 179.110 178.006 1.104 RESID 9 (I): CA 64.323 64.323 65.118 -0.795 RESID 9 (I): CB 36.928 36.928 37.684 -0.756 RESID 9 (I): H 7.843 7.843 8.273 -0.430 RESID 10 (L): N 124.980 124.980 120.387 4.593 RESID 10 (L): HA 3.971 3.971 3.869 0.102 RESID 10 (L): C 177.121 177.121 179.270 -2.149 RESID 10 (L): CA 58.882 58.882 58.218 0.664 RESID 10 (L): CB 41.069 41.069 41.312 -0.243 RESID 10 (L): H 8.333 8.333 7.641 0.692 RESID 11 (V): N 117.153 117.153 118.012 -0.859 RESID 11 (V): HA 3.499 3.499 3.522 -0.024 RESID 11 (V): C 177.471 177.471 177.959 -0.488 RESID 11 (V): CA 66.507 66.507 67.173 -0.666 RESID 11 (V): CB 30.824 30.824 31.251 -0.427 RESID 11 (V): H 8.270 8.270 8.680 -0.410 RESID 12 (E): N 116.588 116.588 120.071 -3.483 RESID 12 (E): HA 3.732 3.732 3.859 -0.127 RESID 12 (E): C 177.471 177.471 179.134 -1.663 RESID 12 (E): CA 61.018 61.018 60.348 0.670 RESID 12 (E): CB 26.937 26.937 29.323 -2.386 RESID 12 (E): H 9.137 9.137 7.824 1.313 RESID 13 (T): N 116.250 116.250 116.132 0.118 RESID 13 (T): HA 3.732 3.732 3.954 -0.222 RESID 13 (T): C 174.597 174.597 176.354 -1.757 RESID 13 (T): CA 67.291 67.291 67.088 0.203 RESID 13 (T): CB 68.249 68.249 68.685 -0.436 RESID 13 (T): H 8.527 8.527 7.950 0.577 RESID 14 (A): N 122.920 122.920 123.520 -0.600 RESID 14 (A): HA 3.943 3.943 4.050 -0.107 RESID 14 (A): C 178.455 178.455 179.790 -1.335 RESID 14 (A): CA 54.946 54.946 55.006 -0.060 RESID 14 (A): CB 17.106 17.106 18.091 -0.985 RESID 14 (A): H 7.810 7.810 7.747 0.063 RESID 15 (V): N 118.461 118.461 120.563 -2.102 RESID 15 (V): HA 3.522 3.522 3.815 -0.293 RESID 15 (V): C 177.318 177.318 178.437 -1.119 RESID 15 (V): CA 66.820 66.820 65.803 1.017 RESID 15 (V): CB 30.969 30.969 31.438 -0.469 RESID 15 (V): H 8.279 8.279 8.273 0.007 RESID 16 (I): N 120.977 120.977 120.287 0.690 RESID 16 (I): HA 3.959 3.959 3.781 0.178 RESID 16 (I): C 179.667 179.667 178.149 1.518 RESID 16 (I): CA 64.513 64.513 64.572 -0.059 RESID 16 (I): CB 36.631 36.631 36.836 -0.205 RESID 16 (I): H 8.513 8.513 8.206 0.307 RESID 17 (A): N 122.195 122.195 121.219 0.976 RESID 17 (A): HA 4.085 4.085 4.156 -0.071 RESID 17 (A): C 177.701 177.701 179.911 -2.210 RESID 17 (A): CA 54.890 54.890 55.237 -0.347 RESID 17 (A): CB 17.352 17.352 18.274 -0.922 RESID 17 (A): H 8.041 8.041 7.866 0.175 RESID 18 (M): N 117.769 117.769 118.600 -0.831 RESID 18 (M): HA 4.240 4.240 4.381 -0.141 RESID 18 (M): C 177.864 177.864 178.737 -0.873 RESID 18 (M): CA 58.887 58.887 59.751 -0.864 RESID 18 (M): CB 32.366 32.366 32.668 -0.302 RESID 18 (M): H 8.631 8.631 8.369 0.262 RESID 19 (E): N 115.854 115.854 120.055 -4.201 RESID 19 (E): HA 3.905 3.905 3.934 -0.029 RESID 19 (E): C 176.531 176.531 179.211 -2.680 RESID 19 (E): CA 59.333 59.333 59.431 -0.098 RESID 19 (E): CB 27.157 27.157 29.356 -2.199 RESID 19 (E): H 8.925 8.925 8.275 0.650 RESID 20 (F): N 119.967 119.967 119.281 0.686 RESID 20 (F): HA 4.178 4.178 4.311 -0.133 RESID 20 (F): C 176.051 176.051 177.110 -1.059 RESID 20 (F): CA 61.141 61.141 60.262 0.879 RESID 20 (F): CB 38.231 38.231 39.212 -0.980 RESID 20 (F): H 8.114 8.114 8.091 0.023 RESID 21 (W): N 119.487 119.487 121.629 -2.142 RESID 21 (W): HA 4.189 4.189 4.222 -0.033 RESID 21 (W): C 176.652 176.652 177.375 -0.723 RESID 21 (W): CA 60.373 60.373 60.660 -0.287 RESID 21 (W): CB 28.221 28.221 29.293 -1.072 RESID 21 (W): H 8.581 8.581 8.363 0.218 RESID 22 (L): N 116.968 116.968 120.544 -3.576 RESID 22 (L): HA 3.749 3.749 2.807 0.942 RESID 22 (L): C 177.548 177.548 178.639 -1.091 RESID 22 (L): CA 57.505 57.505 57.807 -0.302 RESID 22 (L): CB 41.329 41.329 41.077 0.252 RESID 22 (L): H 8.140 8.140 8.366 -0.226 RESID 23 (L): N 118.881 118.881 118.818 0.063 RESID 23 (L): HA 3.762 3.762 3.747 0.015 RESID 23 (L): C 177.559 177.559 179.259 -1.700 RESID 23 (L): CA 57.922 57.922 58.050 -0.128 RESID 23 (L): CB 41.351 41.351 41.746 -0.395 RESID 23 (L): H 8.109 8.109 7.708 0.401 RESID 24 (L): N 118.480 118.480 118.822 -0.342 RESID 24 (L): HA 3.707 3.707 3.702 0.005 RESID 24 (L): C 178.138 178.138 178.793 -0.655 RESID 24 (L): CA 57.727 57.727 57.846 -0.119 RESID 24 (L): CB 40.703 40.703 41.556 -0.853 RESID 24 (L): H 8.175 8.175 7.603 0.572 RESID 25 (V): N 117.639 117.639 120.070 -2.431 RESID 25 (V): HA 3.425 3.425 3.528 -0.103 RESID 25 (V): C 177.919 177.919 177.620 0.299 RESID 25 (V): CA 66.412 66.412 67.264 -0.852 RESID 25 (V): CB 30.598 30.598 31.564 -0.966 RESID 25 (V): H 8.247 8.247 8.009 0.238 RESID 26 (I): N 119.157 119.157 118.788 0.369 RESID 26 (I): HA 3.592 3.592 3.599 -0.007 RESID 26 (I): C 178.973 178.973 178.677 0.296 RESID 26 (I): CA 64.710 64.710 65.203 -0.493 RESID 26 (I): CB 36.943 36.943 37.294 -0.351 RESID 26 (I): H 8.202 8.202 8.229 -0.027 RESID 27 (I): N 123.208 123.208 120.406 2.802 RESID 27 (I): HA 3.546 3.546 3.685 -0.139 RESID 27 (I): C 177.416 177.416 177.565 -0.149 RESID 27 (I): CA 65.361 65.361 65.355 0.006 RESID 27 (I): CB 36.861 36.861 37.958 -1.097 RESID 27 (I): H 8.744 8.744 7.886 0.858 RESID 28 (L): N 120.044 120.044 121.125 -1.081 RESID 28 (L): HA 3.973 3.973 3.886 0.087 RESID 28 (L): C 178.771 178.771 178.904 -0.133 RESID 28 (L): CA 57.575 57.575 58.456 -0.881 RESID 28 (L): CB 40.649 40.649 41.698 -1.049 RESID 28 (L): H 8.752 8.752 8.213 0.539 RESID 29 (R): N 116.435 116.435 117.566 -1.131 RESID 29 (R): HA 4.046 4.046 3.889 0.157 RESID 29 (R): C 177.555 177.555 178.909 -1.354 RESID 29 (R): CA 57.662 57.662 59.920 -2.258 RESID 29 (R): CB 29.532 29.532 29.922 -0.390 RESID 29 (R): H 8.085 8.085 8.616 -0.531 RESID 30 (T): N 113.598 113.598 116.416 -2.818 RESID 30 (T): HA 4.078 4.078 4.019 0.059 RESID 30 (T): C 175.493 175.493 176.569 -1.076 RESID 30 (T): CA 64.777 64.777 66.742 -1.965 RESID 30 (T): CB 68.437 68.437 68.738 -0.301 RESID 30 (T): H 7.874 7.874 7.496 0.378 RESID 31 (V): N 120.483 120.483 120.824 -0.341 RESID 31 (V): HA 3.866 3.866 3.604 0.262 RESID 31 (V): C 176.313 176.313 177.616 -1.303 RESID 31 (V): CA 64.224 64.224 66.420 -2.196 RESID 31 (V): CB 31.281 31.281 31.587 -0.306 RESID 31 (V): H 8.197 8.197 8.179 0.018 RESID 32 (K): N 120.587 120.587 117.818 2.769 RESID 32 (K): HA 4.200 4.200 4.162 0.038 RESID 32 (K): C 176.794 176.794 178.185 -1.391 RESID 32 (K): CA 56.963 56.963 59.061 -2.098 RESID 32 (K): CB 31.726 31.726 32.385 -0.659 RESID 32 (K): H 7.954 7.954 7.858 0.096 RESID 33 (R): N 119.980 119.980 120.168 -0.188 RESID 33 (R): HA 4.225 4.225 4.032 0.193 RESID 33 (R): C 176.313 176.313 178.220 -1.907 RESID 33 (R): CA 56.264 56.264 58.768 -2.504 RESID 33 (R): CB 29.740 29.740 29.265 0.475 RESID 33 (R): H 7.877 7.877 8.187 -0.310 RESID 34 (A): N 123.682 123.682 120.857 2.825 RESID 34 (A): HA 4.277 4.277 4.286 -0.009 RESID 34 (A): C 177.085 177.085 178.859 -1.774 RESID 34 (A): CA 52.523 52.523 53.715 -1.192 RESID 34 (A): CB 18.317 18.317 18.591 -0.274 RESID 34 (A): H 8.105 8.105 7.676 0.429 RESID 35 (N): N 116.786 116.786 116.776 0.010 RESID 35 (N): HA 4.722 4.722 4.703 0.019 RESID 35 (N): C 174.979 174.979 176.545 -1.566 RESID 35 (N): CA 52.886 52.886 54.071 -1.185 RESID 35 (N): CB 38.625 38.625 39.836 -1.211 RESID 35 (N): H 8.134 8.134 8.201 -0.067 RESID 36 (G): N 108.843 108.843 104.706 4.137 RESID 36 (G): C 173.341 173.341 174.155 -0.814 RESID 36 (G): CA 44.888 44.888 45.025 -0.137 RESID 36 (G): H 8.113 8.113 8.298 -0.185 N HA C CA CB H RESID 3 (T): -2.760 0.129 -1.505 -2.453 -0.207 -0.220 RESID 4 (N): -0.662 0.167 -1.217 -1.108 -1.083 0.013 RESID 5 (L): -1.879 0.180 -0.908 -0.834 -0.374 -0.121 RESID 6 (E): -2.085 -0.063 -2.645 -0.476 -2.283 -0.038 RESID 7 (I): -1.462 -0.128 -1.238 -0.524 -1.300 -0.069 RESID 8 (I): -1.784 -0.055 -1.482 -0.574 -0.782 -0.491 RESID 9 (I): -0.698 0.173 1.104 -0.795 -0.756 -0.430 RESID 10 (L): 4.593 0.102 -2.149 0.664 -0.243 0.692 RESID 11 (V): -0.859 -0.024 -0.488 -0.666 -0.427 -0.410 RESID 12 (E): -3.483 -0.127 -1.663 0.670 -2.386 1.313 RESID 13 (T): 0.118 -0.222 -1.757 0.203 -0.436 0.577 RESID 14 (A): -0.600 -0.107 -1.335 -0.060 -0.985 0.063 RESID 15 (V): -2.102 -0.293 -1.119 1.017 -0.469 0.007 RESID 16 (I): 0.690 0.178 1.518 -0.059 -0.205 0.307 RESID 17 (A): 0.976 -0.071 -2.210 -0.347 -0.922 0.175 RESID 18 (M): -0.831 -0.141 -0.873 -0.864 -0.302 0.262 RESID 19 (E): -4.201 -0.029 -2.680 -0.098 -2.199 0.650 RESID 20 (F): 0.686 -0.133 -1.059 0.879 -0.980 0.023 RESID 21 (W): -2.142 -0.033 -0.723 -0.287 -1.072 0.218 RESID 22 (L): -3.576 0.942 -1.091 -0.302 0.252 -0.226 RESID 23 (L): 0.063 0.015 -1.700 -0.128 -0.395 0.401 RESID 24 (L): -0.342 0.005 -0.655 -0.119 -0.853 0.572 RESID 25 (V): -2.431 -0.103 0.299 -0.852 -0.966 0.238 RESID 26 (I): 0.369 -0.007 0.296 -0.493 -0.351 -0.027 RESID 27 (I): 2.802 -0.139 -0.149 0.006 -1.097 0.858 RESID 28 (L): -1.081 0.087 -0.133 -0.881 -1.049 0.539 RESID 29 (R): -1.131 0.157 -1.354 -2.258 -0.390 -0.531 RESID 30 (T): -2.818 0.059 -1.076 -1.965 -0.301 0.378 RESID 31 (V): -0.341 0.262 -1.303 -2.196 -0.306 0.018 RESID 32 (K): 2.769 0.038 -1.391 -2.098 -0.659 0.096 RESID 33 (R): -0.188 0.193 -1.907 -2.504 0.475 -0.310 RESID 34 (A): 2.825 -0.009 -1.774 -1.192 -0.274 0.429 RESID 35 (N): 0.010 0.019 -1.566 -1.185 -1.211 -0.067 RESID 36 (G): 4.137 ----- -0.814 -0.137 ----- -0.185 DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 35 Average Difference: 0.577 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 36 Average Difference: -0.029 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.410 ppm Count: 35 Average Difference: 1.082 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 35 Average Difference: 0.611 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 34 Average Difference: 0.748 +/- 0.635 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 35 Average Difference: -0.135 +/- 0.406 ppm