For BMRB entry 19673: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 118.790 3.953 RESID 2 (R): HA 4.512 4.512 4.241 0.271 RESID 2 (R): C 176.305 176.305 175.914 0.391 RESID 2 (R): CA 56.127 56.127 56.235 -0.108 RESID 2 (R): CB 30.716 30.716 30.915 -0.199 RESID 2 (R): H 8.481 8.481 8.121 0.360 RESID 3 (G): N 109.588 109.588 108.606 0.982 RESID 3 (G): C 174.092 174.092 174.874 -0.782 RESID 3 (G): CA 45.169 45.169 45.381 -0.212 RESID 3 (G): H 8.576 8.576 8.615 -0.039 RESID 4 (T): N 113.251 113.251 111.253 1.998 RESID 4 (T): HA 4.544 4.544 4.005 0.539 RESID 4 (T): C 174.864 174.864 173.723 1.141 RESID 4 (T): CA 61.955 61.955 62.284 -0.329 RESID 4 (T): H 8.155 8.155 8.415 -0.260 RESID 5 (T): N 114.461 114.461 110.209 4.252 RESID 5 (T): HA 4.454 4.454 3.964 0.490 RESID 5 (T): C 174.181 174.181 174.827 -0.646 RESID 5 (T): CA 62.062 62.062 63.061 -0.999 RESID 5 (T): CB 69.306 69.306 67.353 1.953 RESID 5 (T): H 8.243 8.243 7.396 0.847 RESID 6 (D): N 121.828 121.828 121.838 -0.010 RESID 6 (D): HA 4.678 4.678 4.549 0.129 RESID 6 (D): C 175.797 175.797 176.066 -0.269 RESID 6 (D): CA 54.813 54.813 54.957 -0.144 RESID 6 (D): CB 41.012 41.012 41.987 -0.975 RESID 6 (D): H 8.325 8.325 8.004 0.321 RESID 7 (N): N 117.808 117.808 119.085 -1.277 RESID 7 (N): HA 4.828 4.828 4.450 0.378 RESID 7 (N): C 174.864 174.864 174.182 0.682 RESID 7 (N): CA 53.127 53.127 54.281 -1.154 RESID 7 (N): CB 38.696 38.696 36.721 1.975 RESID 7 (N): H 8.267 8.267 8.580 -0.313 RESID 8 (L): N 121.126 121.126 115.954 5.172 RESID 8 (L): HA 4.330 4.330 3.864 0.466 RESID 8 (L): CA 55.819 55.819 55.777 0.042 RESID 8 (L): CB 42.404 42.404 41.462 0.942 RESID 8 (L): H 8.452 8.452 8.381 0.071 RESID 9 (I): N 119.437 119.437 119.480 -0.043 RESID 9 (I): HA 4.186 4.186 4.150 0.036 RESID 9 (I): CA 62.841 62.841 62.075 0.766 RESID 9 (I): CB 35.767 35.767 38.313 -2.546 RESID 9 (I): H 8.250 8.250 7.694 0.556 RESID 10 (P): HA 4.380 4.380 4.154 0.226 RESID 10 (P): CA 64.946 64.946 68.904 -3.958 RESID 10 (P): CB 31.591 31.591 30.039 1.552 RESID 11 (V): HA 3.836 3.836 4.148 -0.312 RESID 11 (V): CA 65.990 65.990 62.568 3.422 RESID 11 (V): CB 31.136 31.136 29.583 1.553 RESID 12 (Y): N 117.971 117.971 120.758 -2.787 RESID 12 (Y): HA 4.430 4.430 4.259 0.171 RESID 12 (Y): CA 59.774 59.774 61.648 -1.875 RESID 12 (Y): CB 37.035 37.035 38.890 -1.855 RESID 12 (Y): H 8.341 8.341 8.536 -0.195 RESID 13 (C): N 115.494 115.494 118.605 -3.111 RESID 13 (C): HA 4.361 4.361 4.157 0.204 RESID 13 (C): C 175.298 175.298 177.154 -1.856 RESID 13 (C): CA 59.085 59.085 62.961 -3.876 RESID 13 (C): CB 41.529 41.529 26.703 14.826 RESID 13 (C): H 8.681 8.681 8.136 0.545 RESID 14 (S): N 116.691 116.691 113.443 3.248 RESID 14 (S): HA 4.200 4.200 4.221 -0.021 RESID 14 (S): C 174.951 174.951 177.014 -2.063 RESID 14 (S): CA 62.671 62.671 61.229 1.442 RESID 14 (S): CB 62.565 62.565 60.976 1.589 RESID 14 (S): H 7.923 7.923 8.856 -0.933 RESID 15 (I): N 120.993 120.993 121.684 -0.691 RESID 15 (I): HA 3.765 3.765 3.973 -0.208 RESID 15 (I): C 176.935 176.935 177.786 -0.851 RESID 15 (I): CA 65.116 65.116 65.168 -0.052 RESID 15 (I): CB 37.362 37.362 38.108 -0.746 RESID 15 (I): H 7.930 7.930 7.480 0.450 RESID 16 (L): N 118.319 118.319 123.137 -4.818 RESID 16 (L): HA 4.062 4.062 3.870 0.192 RESID 16 (L): C 177.684 177.684 178.144 -0.460 RESID 16 (L): CA 57.952 57.952 58.551 -0.599 RESID 16 (L): CB 41.552 41.552 42.032 -0.480 RESID 16 (L): H 8.037 8.037 8.065 -0.028 RESID 17 (A): N 118.970 118.970 122.586 -3.616 RESID 17 (A): HA 4.015 4.015 3.892 0.123 RESID 17 (A): C 177.814 177.814 178.703 -0.889 RESID 17 (A): CA 55.299 55.299 55.719 -0.420 RESID 17 (A): CB 17.626 17.626 18.741 -1.115 RESID 17 (A): H 8.260 8.260 8.209 0.051 RESID 18 (A): N 118.854 118.854 121.201 -2.347 RESID 18 (A): HA 3.994 3.994 3.826 0.168 RESID 18 (A): C 178.578 178.578 178.909 -0.331 RESID 18 (A): CA 55.299 55.299 55.061 0.238 RESID 18 (A): CB 17.662 17.662 17.914 -0.252 RESID 18 (A): H 8.027 8.027 7.746 0.281 RESID 19 (V): N 116.253 116.253 118.469 -2.216 RESID 19 (V): HA 3.646 3.646 3.798 -0.152 RESID 19 (V): C 176.935 176.935 178.075 -1.140 RESID 19 (V): CA 66.504 66.504 65.372 1.132 RESID 19 (V): CB 31.019 31.019 30.976 0.043 RESID 19 (V): H 8.259 8.259 7.749 0.510 RESID 20 (V): N 118.427 118.427 118.579 -0.152 RESID 20 (V): HA 3.639 3.639 3.509 0.130 RESID 20 (V): C 177.044 177.044 178.340 -1.296 RESID 20 (V): CA 67.502 67.502 66.267 1.235 RESID 20 (V): CB 30.901 30.901 31.515 -0.614 RESID 20 (V): H 8.206 8.206 7.645 0.561 RESID 21 (V): N 118.319 118.319 120.291 -1.972 RESID 21 (V): HA 3.576 3.576 3.623 -0.047 RESID 21 (V): C 177.239 177.239 177.844 -0.605 RESID 21 (V): CA 67.107 67.107 66.929 0.178 RESID 21 (V): CB 30.698 30.698 31.020 -0.322 RESID 21 (V): H 8.511 8.511 8.171 0.340 RESID 22 (G): N 106.678 106.678 108.578 -1.900 RESID 22 (G): C 174.192 174.192 177.292 -3.100 RESID 22 (G): CA 47.329 47.329 48.849 -1.520 RESID 22 (G): H 8.665 8.665 8.485 0.180 RESID 23 (L): N 121.389 121.389 119.400 1.989 RESID 23 (L): HA 4.287 4.287 3.999 0.288 RESID 23 (L): C 178.486 178.486 178.050 0.436 RESID 23 (L): CA 58.118 58.118 57.046 1.072 RESID 23 (L): H 8.604 8.604 8.018 0.586 RESID 24 (V): N 118.366 118.366 122.045 -3.679 RESID 24 (V): HA 3.652 3.652 3.827 -0.175 RESID 24 (V): C 177.109 177.109 177.958 -0.849 RESID 24 (V): CA 66.991 66.991 65.080 1.911 RESID 24 (V): CB 30.792 30.792 31.707 -0.915 RESID 24 (V): H 8.514 8.514 7.925 0.589 RESID 25 (A): N 121.150 121.150 120.863 0.287 RESID 25 (A): HA 4.083 4.083 3.706 0.377 RESID 25 (A): C 178.345 178.345 179.528 -1.183 RESID 25 (A): CA 55.254 55.254 56.332 -1.078 RESID 25 (A): CB 17.728 17.728 18.321 -0.593 RESID 25 (A): H 8.864 8.864 8.093 0.771 RESID 26 (Y): N 118.180 118.180 120.425 -2.245 RESID 26 (Y): HA 4.290 4.290 4.437 -0.147 RESID 26 (Y): C 176.867 176.867 177.840 -0.973 RESID 26 (Y): CA 61.979 61.979 61.248 0.730 RESID 26 (Y): CB 38.526 38.526 37.639 0.887 RESID 26 (Y): H 8.686 8.686 8.088 0.598 RESID 27 (I): N 118.426 118.426 120.599 -2.173 RESID 27 (I): HA 3.595 3.595 3.954 -0.359 RESID 27 (I): C 177.922 177.922 178.002 -0.080 RESID 27 (I): CA 64.740 64.740 64.697 0.043 RESID 27 (I): CB 37.375 37.375 38.260 -0.885 RESID 27 (I): H 8.537 8.537 8.331 0.206 RESID 28 (A): N 121.944 121.944 120.910 1.034 RESID 28 (A): HA 4.013 4.013 3.751 0.262 RESID 28 (A): C 178.779 178.779 178.885 -0.106 RESID 28 (A): CA 55.299 55.299 55.045 0.254 RESID 28 (A): CB 17.974 17.974 19.001 -1.027 RESID 28 (A): H 8.920 8.920 7.991 0.929 RESID 29 (F): N 117.662 117.662 121.026 -3.364 RESID 29 (F): HA 4.347 4.347 4.129 0.218 RESID 29 (F): C 177.543 177.543 177.717 -0.174 RESID 29 (F): CA 61.206 61.206 61.199 0.007 RESID 29 (F): CB 39.066 39.066 38.299 0.767 RESID 29 (F): H 8.868 8.868 8.560 0.308 RESID 30 (K): N 118.519 118.519 119.482 -0.963 RESID 30 (K): HA 3.994 3.994 4.262 -0.268 RESID 30 (K): C 179.148 179.148 177.548 1.600 RESID 30 (K): CA 57.831 57.831 58.153 -0.322 RESID 30 (K): CB 31.119 31.119 32.893 -1.774 RESID 30 (K): H 8.437 8.437 8.486 -0.049 RESID 31 (R): N 118.783 118.783 119.394 -0.611 RESID 31 (R): HA 4.265 4.265 3.748 0.517 RESID 31 (R): C 178.041 178.041 178.216 -0.175 RESID 31 (R): CA 57.623 57.623 58.313 -0.690 RESID 31 (R): CB 29.828 29.828 30.123 -0.296 RESID 31 (R): H 8.311 8.311 7.389 0.922 RESID 32 (W): N 121.389 121.389 120.262 1.127 RESID 32 (W): HA 4.515 4.515 4.295 0.220 RESID 32 (W): C 176.935 176.935 179.382 -2.447 RESID 32 (W): CA 59.427 59.427 60.008 -0.581 RESID 32 (W): CB 28.903 28.903 29.033 -0.130 RESID 32 (W): H 8.579 8.579 7.930 0.649 RESID 33 (N): N 117.319 117.319 115.836 1.483 RESID 33 (N): HA 4.518 4.518 4.794 -0.276 RESID 33 (N): C 175.770 175.770 176.128 -0.358 RESID 33 (N): CA 54.119 54.119 54.305 -0.186 RESID 33 (N): CB 38.987 38.987 38.426 0.561 RESID 33 (N): H 8.313 8.313 8.112 0.201 RESID 34 (S): N 114.896 114.896 113.188 1.708 RESID 34 (S): HA 4.481 4.481 4.101 0.380 RESID 34 (S): C 174.852 174.852 174.922 -0.070 RESID 34 (S): CA 59.319 59.319 60.429 -1.110 RESID 34 (S): CB 63.433 63.433 63.182 0.251 RESID 34 (S): H 7.952 7.952 7.387 0.565 RESID 35 (S): N 117.172 117.172 109.915 7.257 RESID 35 (S): HA 4.518 4.518 4.361 0.157 RESID 35 (S): C 174.485 174.485 173.108 1.377 RESID 35 (S): CA 58.833 58.833 58.294 0.539 RESID 35 (S): CB 63.445 63.445 63.815 -0.370 RESID 35 (S): H 8.094 8.094 7.616 0.478 RESID 36 (K): N 122.146 122.146 123.706 -1.560 RESID 36 (K): HA 4.374 4.374 4.092 0.282 RESID 36 (K): C 176.339 176.339 176.267 0.072 RESID 36 (K): CA 56.197 56.197 57.251 -1.054 RESID 36 (K): CB 32.357 32.357 33.470 -1.113 RESID 36 (K): H 8.011 8.011 8.092 -0.081 RESID 37 (Q): N 120.055 120.055 121.689 -1.634 RESID 37 (Q): HA 4.418 4.418 4.377 0.041 RESID 37 (Q): C 175.424 175.424 177.220 -1.796 RESID 37 (Q): CA 55.646 55.646 55.580 0.066 RESID 37 (Q): CB 29.129 29.129 29.685 -0.556 RESID 37 (Q): H 8.177 8.177 8.353 -0.176 RESID 38 (N): N 119.734 119.734 118.535 1.199 RESID 38 (N): HA 4.808 4.808 4.552 0.256 RESID 38 (N): C 174.550 174.550 176.133 -1.583 RESID 38 (N): CA 53.040 53.040 54.984 -1.944 RESID 38 (N): H 8.379 8.379 8.771 -0.392 RESID 39 (K): N 121.900 121.900 121.134 0.766 RESID 39 (K): HA 4.450 4.450 4.012 0.438 RESID 39 (K): CA 56.131 56.131 56.624 -0.493 RESID 39 (K): CB 32.775 32.775 31.824 0.951 RESID 39 (K): H 8.220 8.220 8.201 0.019 RESID 40 (Q): N 126.738 126.738 119.576 7.162 RESID 40 (Q): HA 4.287 4.287 4.037 0.250 RESID 40 (Q): CA 57.168 57.168 56.154 1.014 RESID 40 (Q): CB 30.260 30.260 28.028 2.232 RESID 40 (Q): H 8.004 8.004 8.308 -0.304 N HA C CA CB H RESID 3 (G): 0.982 ----- -0.782 -0.212 ----- -0.039 RESID 4 (T): 1.998 0.539 1.141 -0.329 ----- -0.260 RESID 5 (T): 4.252 0.490 -0.646 -0.999 1.953 0.847 RESID 6 (D): -0.010 0.129 -0.269 -0.144 -0.975 0.321 RESID 7 (N): -1.277 0.378 0.682 -1.154 1.975 -0.313 RESID 8 (L): 5.172 0.466 ----- 0.042 0.942 0.071 RESID 9 (I): -0.043 0.036 ----- 0.766 -2.546 0.556 RESID 10 (P): ----- 0.226 ----- -3.958 1.552 ----- RESID 11 (V): ----- -0.312 ----- 3.422 1.553 ----- RESID 12 (Y): -2.787 0.171 ----- -1.875 -1.855 -0.195 RESID 13 (C): -3.111 0.204 -1.856 -3.876 14.826 0.545 RESID 14 (S): 3.248 -0.021 -2.063 1.442 1.589 -0.933 RESID 15 (I): -0.691 -0.208 -0.851 -0.052 -0.746 0.450 RESID 16 (L): -4.818 0.192 -0.460 -0.599 -0.480 -0.028 RESID 17 (A): -3.616 0.123 -0.889 -0.420 -1.115 0.051 RESID 18 (A): -2.347 0.168 -0.331 0.238 -0.252 0.281 RESID 19 (V): -2.216 -0.152 -1.140 1.132 0.043 0.510 RESID 20 (V): -0.152 0.130 -1.296 1.235 -0.614 0.561 RESID 21 (V): -1.972 -0.047 -0.605 0.178 -0.322 0.340 RESID 22 (G): -1.900 ----- -3.100 -1.520 ----- 0.180 RESID 23 (L): 1.989 0.288 0.436 1.072 ----- 0.586 RESID 24 (V): -3.679 -0.175 -0.849 1.911 -0.915 0.589 RESID 25 (A): 0.287 0.377 -1.183 -1.078 -0.593 0.771 RESID 26 (Y): -2.245 -0.147 -0.973 0.730 0.887 0.598 RESID 27 (I): -2.173 -0.359 -0.080 0.043 -0.885 0.206 RESID 28 (A): 1.034 0.262 -0.106 0.254 -1.027 0.929 RESID 29 (F): -3.364 0.218 -0.174 0.007 0.767 0.308 RESID 30 (K): -0.963 -0.268 1.600 -0.322 -1.774 -0.049 RESID 31 (R): -0.611 0.517 -0.175 -0.690 -0.296 0.922 RESID 32 (W): 1.127 0.220 -2.447 -0.581 -0.130 0.649 RESID 33 (N): 1.483 -0.276 -0.358 -0.186 0.561 0.201 RESID 34 (S): 1.708 0.380 -0.070 -1.110 0.251 0.565 RESID 35 (S): 7.257 0.157 1.377 0.539 -0.370 0.478 RESID 36 (K): -1.560 0.282 0.072 -1.054 -1.113 -0.081 RESID 37 (Q): -1.634 0.041 -1.796 0.066 -0.556 -0.176 RESID 38 (N): 1.199 0.256 -1.583 -1.944 ----- -0.392 RESID 39 (K): 0.766 0.438 ----- -0.493 0.951 0.019 RESID 40 (Q): 7.162 0.250 ----- 1.014 2.232 -0.304 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 37 Average Difference: -0.066 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 41 Average Difference: -0.183 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 32 Average Difference: 0.574 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 39 Average Difference: 0.221 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 2.791 ppm Count: 34 Average Difference: -0.392 +/- 2.805 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 37 Average Difference: -0.247 +/- 0.414 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 120.209 2.534 RESID 2 (R): HA 4.512 4.512 4.767 -0.255 RESID 2 (R): C 176.305 176.305 176.491 -0.186 RESID 2 (R): CA 56.127 56.127 54.983 1.144 RESID 2 (R): CB 30.716 30.716 31.722 -1.006 RESID 2 (R): H 8.481 8.481 7.938 0.543 RESID 3 (G): N 109.588 109.588 109.008 0.580 RESID 3 (G): C 174.092 174.092 175.897 -1.805 RESID 3 (G): CA 45.169 45.169 45.765 -0.596 RESID 3 (G): H 8.576 8.576 8.499 0.077 RESID 4 (T): N 113.251 113.251 112.676 0.575 RESID 4 (T): HA 4.544 4.544 4.178 0.366 RESID 4 (T): C 174.864 174.864 174.571 0.293 RESID 4 (T): CA 61.955 61.955 62.617 -0.662 RESID 4 (T): H 8.155 8.155 8.246 -0.091 RESID 5 (T): N 114.461 114.461 111.486 2.975 RESID 5 (T): HA 4.454 4.454 4.070 0.384 RESID 5 (T): C 174.181 174.181 175.152 -0.971 RESID 5 (T): CA 62.062 62.062 63.616 -1.554 RESID 5 (T): CB 69.306 69.306 68.911 0.395 RESID 5 (T): H 8.243 8.243 8.104 0.139 RESID 6 (D): N 121.828 121.828 121.433 0.395 RESID 6 (D): HA 4.678 4.678 4.616 0.062 RESID 6 (D): C 175.797 175.797 175.050 0.747 RESID 6 (D): CA 54.813 54.813 53.888 0.925 RESID 6 (D): CB 41.012 41.012 41.518 -0.506 RESID 6 (D): H 8.325 8.325 7.682 0.643 RESID 7 (N): N 117.808 117.808 121.504 -3.696 RESID 7 (N): HA 4.828 4.828 4.722 0.106 RESID 7 (N): C 174.864 174.864 175.715 -0.851 RESID 7 (N): CA 53.127 53.127 54.348 -1.221 RESID 7 (N): CB 38.696 38.696 39.651 -0.955 RESID 7 (N): H 8.267 8.267 8.649 -0.382 RESID 8 (L): N 121.126 121.126 120.402 0.724 RESID 8 (L): HA 4.330 4.330 4.428 -0.098 RESID 8 (L): CA 55.819 55.819 55.382 0.437 RESID 8 (L): CB 42.404 42.404 42.180 0.224 RESID 8 (L): H 8.452 8.452 8.282 0.170 RESID 9 (I): N 119.437 119.437 118.706 0.731 RESID 9 (I): HA 4.186 4.186 4.389 -0.203 RESID 9 (I): CA 62.841 62.841 62.338 0.503 RESID 9 (I): CB 35.767 35.767 38.895 -3.128 RESID 9 (I): H 8.250 8.250 7.700 0.550 RESID 10 (P): HA 4.380 4.380 4.107 0.273 RESID 10 (P): CA 64.946 64.946 68.870 -3.924 RESID 10 (P): CB 31.591 31.591 29.462 2.129 RESID 11 (V): HA 3.836 3.836 3.999 -0.163 RESID 11 (V): CA 65.990 65.990 65.336 0.654 RESID 11 (V): CB 31.136 31.136 31.304 -0.168 RESID 12 (Y): N 117.971 117.971 118.587 -0.616 RESID 12 (Y): HA 4.430 4.430 4.157 0.273 RESID 12 (Y): CA 59.774 59.774 61.897 -2.123 RESID 12 (Y): CB 37.035 37.035 38.318 -1.283 RESID 12 (Y): H 8.341 8.341 8.347 -0.006 RESID 13 (C): N 115.494 115.494 117.937 -2.443 RESID 13 (C): HA 4.361 4.361 4.140 0.221 RESID 13 (C): C 175.298 175.298 176.906 -1.608 RESID 13 (C): CA 59.085 59.085 62.695 -3.610 RESID 13 (C): CB 41.529 41.529 26.779 14.750 RESID 13 (C): H 8.681 8.681 7.639 1.042 RESID 14 (S): N 116.691 116.691 114.840 1.851 RESID 14 (S): HA 4.200 4.200 4.207 -0.007 RESID 14 (S): C 174.951 174.951 177.062 -2.111 RESID 14 (S): CA 62.671 62.671 61.039 1.632 RESID 14 (S): CB 62.565 62.565 61.047 1.518 RESID 14 (S): H 7.923 7.923 8.218 -0.295 RESID 15 (I): N 120.993 120.993 121.494 -0.501 RESID 15 (I): HA 3.765 3.765 4.002 -0.237 RESID 15 (I): C 176.935 176.935 178.248 -1.313 RESID 15 (I): CA 65.116 65.116 65.467 -0.351 RESID 15 (I): CB 37.362 37.362 37.850 -0.488 RESID 15 (I): H 7.930 7.930 7.657 0.273 RESID 16 (L): N 118.319 118.319 122.937 -4.618 RESID 16 (L): HA 4.062 4.062 3.887 0.175 RESID 16 (L): C 177.684 177.684 178.402 -0.718 RESID 16 (L): CA 57.952 57.952 58.540 -0.588 RESID 16 (L): CB 41.552 41.552 42.039 -0.487 RESID 16 (L): H 8.037 8.037 8.424 -0.387 RESID 17 (A): N 118.970 118.970 122.607 -3.637 RESID 17 (A): HA 4.015 4.015 3.863 0.152 RESID 17 (A): C 177.814 177.814 178.752 -0.938 RESID 17 (A): CA 55.299 55.299 55.735 -0.436 RESID 17 (A): CB 17.626 17.626 18.703 -1.077 RESID 17 (A): H 8.260 8.260 8.211 0.049 RESID 18 (A): N 118.854 118.854 121.259 -2.405 RESID 18 (A): HA 3.994 3.994 3.803 0.191 RESID 18 (A): C 178.578 178.578 178.878 -0.300 RESID 18 (A): CA 55.299 55.299 55.188 0.111 RESID 18 (A): CB 17.662 17.662 17.951 -0.289 RESID 18 (A): H 8.027 8.027 7.739 0.288 RESID 19 (V): N 116.253 116.253 118.192 -1.939 RESID 19 (V): HA 3.646 3.646 3.744 -0.098 RESID 19 (V): C 176.935 176.935 178.079 -1.144 RESID 19 (V): CA 66.504 66.504 65.426 1.078 RESID 19 (V): CB 31.019 31.019 30.940 0.079 RESID 19 (V): H 8.259 8.259 7.758 0.501 RESID 20 (V): N 118.427 118.427 118.702 -0.275 RESID 20 (V): HA 3.639 3.639 3.470 0.169 RESID 20 (V): C 177.044 177.044 178.155 -1.111 RESID 20 (V): CA 67.502 67.502 66.726 0.776 RESID 20 (V): CB 30.901 30.901 31.635 -0.734 RESID 20 (V): H 8.206 8.206 7.617 0.589 RESID 21 (V): N 118.319 118.319 119.639 -1.320 RESID 21 (V): HA 3.576 3.576 3.526 0.050 RESID 21 (V): C 177.239 177.239 177.918 -0.679 RESID 21 (V): CA 67.107 67.107 66.684 0.423 RESID 21 (V): CB 30.698 30.698 31.417 -0.719 RESID 21 (V): H 8.511 8.511 7.779 0.732 RESID 22 (G): N 106.678 106.678 108.665 -1.987 RESID 22 (G): C 174.192 174.192 177.108 -2.916 RESID 22 (G): CA 47.329 47.329 49.991 -2.662 RESID 22 (G): H 8.665 8.665 8.642 0.023 RESID 23 (L): N 121.389 121.389 119.186 2.203 RESID 23 (L): HA 4.287 4.287 3.983 0.304 RESID 23 (L): C 178.486 178.486 178.131 0.355 RESID 23 (L): CA 58.118 58.118 57.006 1.112 RESID 23 (L): H 8.604 8.604 8.010 0.594 RESID 24 (V): N 118.366 118.366 121.809 -3.443 RESID 24 (V): HA 3.652 3.652 3.802 -0.150 RESID 24 (V): C 177.109 177.109 177.989 -0.880 RESID 24 (V): CA 66.991 66.991 65.538 1.453 RESID 24 (V): CB 30.792 30.792 31.962 -1.170 RESID 24 (V): H 8.514 8.514 7.778 0.736 RESID 25 (A): N 121.150 121.150 120.940 0.210 RESID 25 (A): HA 4.083 4.083 3.748 0.335 RESID 25 (A): C 178.345 178.345 179.428 -1.083 RESID 25 (A): CA 55.254 55.254 56.342 -1.088 RESID 25 (A): CB 17.728 17.728 18.621 -0.893 RESID 25 (A): H 8.864 8.864 7.959 0.905 RESID 26 (Y): N 118.180 118.180 119.783 -1.603 RESID 26 (Y): HA 4.290 4.290 4.458 -0.168 RESID 26 (Y): C 176.867 176.867 177.922 -1.055 RESID 26 (Y): CA 61.979 61.979 60.989 0.990 RESID 26 (Y): CB 38.526 38.526 37.749 0.777 RESID 26 (Y): H 8.686 8.686 8.061 0.625 RESID 27 (I): N 118.426 118.426 121.015 -2.589 RESID 27 (I): HA 3.595 3.595 3.978 -0.383 RESID 27 (I): C 177.922 177.922 177.921 0.001 RESID 27 (I): CA 64.740 64.740 64.004 0.735 RESID 27 (I): CB 37.375 37.375 38.319 -0.944 RESID 27 (I): H 8.537 8.537 8.017 0.520 RESID 28 (A): N 121.944 121.944 121.533 0.411 RESID 28 (A): HA 4.013 4.013 3.482 0.531 RESID 28 (A): C 178.779 178.779 178.999 -0.220 RESID 28 (A): CA 55.299 55.299 55.644 -0.345 RESID 28 (A): CB 17.974 17.974 18.736 -0.762 RESID 28 (A): H 8.920 8.920 8.015 0.905 RESID 29 (F): N 117.662 117.662 120.300 -2.638 RESID 29 (F): HA 4.347 4.347 4.106 0.241 RESID 29 (F): C 177.543 177.543 177.514 0.029 RESID 29 (F): CA 61.206 61.206 61.238 -0.032 RESID 29 (F): CB 39.066 39.066 38.113 0.953 RESID 29 (F): H 8.868 8.868 8.304 0.564 RESID 30 (K): N 118.519 118.519 119.177 -0.658 RESID 30 (K): HA 3.994 3.994 4.266 -0.272 RESID 30 (K): C 179.148 179.148 177.929 1.219 RESID 30 (K): CA 57.831 57.831 58.605 -0.774 RESID 30 (K): CB 31.119 31.119 32.668 -1.549 RESID 30 (K): H 8.437 8.437 7.898 0.539 RESID 31 (R): N 118.783 118.783 118.520 0.263 RESID 31 (R): HA 4.265 4.265 3.766 0.499 RESID 31 (R): C 178.041 178.041 178.392 -0.351 RESID 31 (R): CA 57.623 57.623 57.965 -0.342 RESID 31 (R): CB 29.828 29.828 29.933 -0.105 RESID 31 (R): H 8.311 8.311 7.347 0.964 RESID 32 (W): N 121.389 121.389 120.732 0.657 RESID 32 (W): HA 4.515 4.515 4.249 0.266 RESID 32 (W): C 176.935 176.935 178.445 -1.510 RESID 32 (W): CA 59.427 59.427 59.571 -0.144 RESID 32 (W): CB 28.903 28.903 28.547 0.356 RESID 32 (W): H 8.579 8.579 7.745 0.834 RESID 33 (N): N 117.319 117.319 113.837 3.482 RESID 33 (N): HA 4.518 4.518 4.677 -0.159 RESID 33 (N): C 175.770 175.770 176.694 -0.924 RESID 33 (N): CA 54.119 54.119 53.744 0.375 RESID 33 (N): CB 38.987 38.987 38.317 0.670 RESID 33 (N): H 8.313 8.313 7.893 0.420 RESID 34 (S): N 114.896 114.896 113.703 1.193 RESID 34 (S): HA 4.481 4.481 4.289 0.192 RESID 34 (S): C 174.852 174.852 175.315 -0.463 RESID 34 (S): CA 59.319 59.319 60.937 -1.618 RESID 34 (S): CB 63.433 63.433 63.671 -0.238 RESID 34 (S): H 7.952 7.952 7.700 0.252 RESID 35 (S): N 117.172 117.172 112.908 4.264 RESID 35 (S): HA 4.518 4.518 4.554 -0.036 RESID 35 (S): C 174.485 174.485 174.143 0.342 RESID 35 (S): CA 58.833 58.833 59.126 -0.293 RESID 35 (S): CB 63.445 63.445 63.806 -0.361 RESID 35 (S): H 8.094 8.094 7.580 0.514 RESID 36 (K): N 122.146 122.146 121.740 0.406 RESID 36 (K): HA 4.374 4.374 4.318 0.056 RESID 36 (K): C 176.339 176.339 175.766 0.573 RESID 36 (K): CA 56.197 56.197 55.617 0.580 RESID 36 (K): CB 32.357 32.357 31.709 0.648 RESID 36 (K): H 8.011 8.011 7.340 0.671 RESID 37 (Q): N 120.055 120.055 118.085 1.970 RESID 37 (Q): HA 4.418 4.418 4.032 0.386 RESID 37 (Q): C 175.424 175.424 174.803 0.621 RESID 37 (Q): CA 55.646 55.646 57.024 -1.378 RESID 37 (Q): CB 29.129 29.129 27.909 1.220 RESID 37 (Q): H 8.177 8.177 7.449 0.728 RESID 38 (N): N 119.734 119.734 119.317 0.417 RESID 38 (N): HA 4.808 4.808 4.823 -0.015 RESID 38 (N): C 174.550 174.550 174.400 0.150 RESID 38 (N): CA 53.040 53.040 52.775 0.265 RESID 38 (N): H 8.379 8.379 8.492 -0.113 RESID 39 (K): N 121.900 121.900 125.997 -4.097 RESID 39 (K): HA 4.450 4.450 4.382 0.068 RESID 39 (K): CA 56.131 56.131 56.147 -0.016 RESID 39 (K): CB 32.775 32.775 33.358 -0.583 RESID 39 (K): H 8.220 8.220 8.489 -0.269 RESID 40 (Q): N 126.738 126.738 123.584 3.154 RESID 40 (Q): HA 4.287 4.287 4.167 0.120 RESID 40 (Q): CA 57.168 57.168 56.525 0.643 RESID 40 (Q): CB 30.260 30.260 28.675 1.585 RESID 40 (Q): H 8.004 8.004 8.589 -0.585 N HA C CA CB H RESID 3 (G): 0.580 ----- -1.805 -0.596 ----- 0.077 RESID 4 (T): 0.575 0.366 0.293 -0.662 ----- -0.091 RESID 5 (T): 2.975 0.384 -0.971 -1.554 0.395 0.139 RESID 6 (D): 0.395 0.062 0.747 0.925 -0.506 0.643 RESID 7 (N): -3.696 0.106 -0.851 -1.221 -0.955 -0.382 RESID 8 (L): 0.724 -0.098 ----- 0.437 0.224 0.170 RESID 9 (I): 0.731 -0.203 ----- 0.503 -3.128 0.550 RESID 10 (P): ----- 0.273 ----- -3.924 2.129 ----- RESID 11 (V): ----- -0.163 ----- 0.654 -0.168 ----- RESID 12 (Y): -0.616 0.273 ----- -2.123 -1.283 -0.006 RESID 13 (C): -2.443 0.221 -1.608 -3.610 14.750 1.042 RESID 14 (S): 1.851 -0.007 -2.111 1.632 1.518 -0.295 RESID 15 (I): -0.501 -0.237 -1.313 -0.351 -0.488 0.273 RESID 16 (L): -4.618 0.175 -0.718 -0.588 -0.487 -0.387 RESID 17 (A): -3.637 0.152 -0.938 -0.436 -1.077 0.049 RESID 18 (A): -2.405 0.191 -0.300 0.111 -0.289 0.288 RESID 19 (V): -1.939 -0.098 -1.144 1.078 0.079 0.501 RESID 20 (V): -0.275 0.169 -1.111 0.776 -0.734 0.589 RESID 21 (V): -1.320 0.050 -0.679 0.423 -0.719 0.732 RESID 22 (G): -1.987 ----- -2.916 -2.662 ----- 0.023 RESID 23 (L): 2.203 0.304 0.355 1.112 ----- 0.594 RESID 24 (V): -3.443 -0.150 -0.880 1.453 -1.170 0.736 RESID 25 (A): 0.210 0.335 -1.083 -1.088 -0.893 0.905 RESID 26 (Y): -1.603 -0.168 -1.055 0.990 0.777 0.625 RESID 27 (I): -2.589 -0.383 0.001 0.735 -0.944 0.520 RESID 28 (A): 0.411 0.531 -0.220 -0.345 -0.762 0.905 RESID 29 (F): -2.638 0.241 0.029 -0.032 0.953 0.564 RESID 30 (K): -0.658 -0.272 1.219 -0.774 -1.549 0.539 RESID 31 (R): 0.263 0.499 -0.351 -0.342 -0.105 0.964 RESID 32 (W): 0.657 0.266 -1.510 -0.144 0.356 0.834 RESID 33 (N): 3.482 -0.159 -0.924 0.375 0.670 0.420 RESID 34 (S): 1.193 0.192 -0.463 -1.618 -0.238 0.252 RESID 35 (S): 4.264 -0.036 0.342 -0.293 -0.361 0.514 RESID 36 (K): 0.406 0.056 0.573 0.580 0.648 0.671 RESID 37 (Q): 1.970 0.386 0.621 -1.378 1.220 0.728 RESID 38 (N): 0.417 -0.015 0.150 0.265 ----- -0.113 RESID 39 (K): -4.097 0.068 ----- -0.016 -0.583 -0.269 RESID 40 (Q): 3.154 0.120 ----- 0.643 1.585 -0.585 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 37 Average Difference: 0.256 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 41 Average Difference: -0.120 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 32 Average Difference: 0.588 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 39 Average Difference: 0.254 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 2.734 ppm Count: 34 Average Difference: -0.231 +/- 2.765 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 37 Average Difference: -0.359 +/- 0.422 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 121.773 0.970 RESID 2 (R): HA 4.512 4.512 4.287 0.225 RESID 2 (R): C 176.305 176.305 176.397 -0.092 RESID 2 (R): CA 56.127 56.127 56.692 -0.565 RESID 2 (R): CB 30.716 30.716 30.229 0.487 RESID 2 (R): H 8.481 8.481 8.393 0.088 RESID 3 (G): N 109.588 109.588 116.150 -6.562 RESID 3 (G): C 174.092 174.092 174.936 -0.844 RESID 3 (G): CA 45.169 45.169 45.000 0.169 RESID 3 (G): H 8.576 8.576 8.490 0.086 RESID 4 (T): N 113.251 113.251 113.899 -0.648 RESID 4 (T): HA 4.544 4.544 4.178 0.366 RESID 4 (T): C 174.864 174.864 174.180 0.684 RESID 4 (T): CA 61.955 61.955 62.095 -0.140 RESID 4 (T): H 8.155 8.155 8.461 -0.306 RESID 5 (T): N 114.461 114.461 112.789 1.672 RESID 5 (T): HA 4.454 4.454 3.934 0.520 RESID 5 (T): C 174.181 174.181 174.295 -0.114 RESID 5 (T): CA 62.062 62.062 62.610 -0.548 RESID 5 (T): CB 69.306 69.306 67.753 1.553 RESID 5 (T): H 8.243 8.243 7.802 0.441 RESID 6 (D): N 121.828 121.828 116.960 4.868 RESID 6 (D): HA 4.678 4.678 4.718 -0.040 RESID 6 (D): C 175.797 175.797 175.842 -0.045 RESID 6 (D): CA 54.813 54.813 54.818 -0.005 RESID 6 (D): CB 41.012 41.012 41.977 -0.966 RESID 6 (D): H 8.325 8.325 8.026 0.299 RESID 7 (N): N 117.808 117.808 119.700 -1.892 RESID 7 (N): HA 4.828 4.828 4.416 0.412 RESID 7 (N): C 174.864 174.864 173.860 1.004 RESID 7 (N): CA 53.127 53.127 54.825 -1.698 RESID 7 (N): CB 38.696 38.696 37.401 1.295 RESID 7 (N): H 8.267 8.267 8.565 -0.298 RESID 8 (L): N 121.126 121.126 116.570 4.556 RESID 8 (L): HA 4.330 4.330 4.352 -0.022 RESID 8 (L): CA 55.819 55.819 55.538 0.281 RESID 8 (L): CB 42.404 42.404 43.412 -1.008 RESID 8 (L): H 8.452 8.452 7.901 0.551 RESID 9 (I): N 119.437 119.437 118.037 1.400 RESID 9 (I): HA 4.186 4.186 4.364 -0.178 RESID 9 (I): CA 62.841 62.841 62.771 0.070 RESID 9 (I): CB 35.767 35.767 38.995 -3.228 RESID 9 (I): H 8.250 8.250 7.764 0.486 RESID 10 (P): HA 4.380 4.380 4.263 0.117 RESID 10 (P): CA 64.946 64.946 68.302 -3.357 RESID 10 (P): CB 31.591 31.591 30.616 0.975 RESID 11 (V): HA 3.836 3.836 4.058 -0.222 RESID 11 (V): CA 65.990 65.990 64.383 1.607 RESID 11 (V): CB 31.136 31.136 30.971 0.164 RESID 12 (Y): N 117.971 117.971 120.290 -2.319 RESID 12 (Y): HA 4.430 4.430 4.115 0.315 RESID 12 (Y): CA 59.774 59.774 62.060 -2.286 RESID 12 (Y): CB 37.035 37.035 38.400 -1.365 RESID 12 (Y): H 8.341 8.341 7.978 0.363 RESID 13 (C): N 115.494 115.494 118.197 -2.703 RESID 13 (C): HA 4.361 4.361 4.116 0.245 RESID 13 (C): C 175.298 175.298 177.038 -1.740 RESID 13 (C): CA 59.085 59.085 62.852 -3.767 RESID 13 (C): CB 41.529 41.529 26.503 15.025 RESID 13 (C): H 8.681 8.681 7.761 0.920 RESID 14 (S): N 116.691 116.691 115.298 1.393 RESID 14 (S): HA 4.200 4.200 4.135 0.065 RESID 14 (S): C 174.951 174.951 176.950 -1.999 RESID 14 (S): CA 62.671 62.671 61.292 1.379 RESID 14 (S): CB 62.565 62.565 61.072 1.493 RESID 14 (S): H 7.923 7.923 8.214 -0.291 RESID 15 (I): N 120.993 120.993 121.864 -0.871 RESID 15 (I): HA 3.765 3.765 3.916 -0.151 RESID 15 (I): C 176.935 176.935 178.001 -1.066 RESID 15 (I): CA 65.116 65.116 65.126 -0.011 RESID 15 (I): CB 37.362 37.362 38.089 -0.727 RESID 15 (I): H 7.930 7.930 7.602 0.328 RESID 16 (L): N 118.319 118.319 123.103 -4.784 RESID 16 (L): HA 4.062 4.062 3.879 0.183 RESID 16 (L): C 177.684 177.684 178.276 -0.592 RESID 16 (L): CA 57.952 57.952 58.596 -0.644 RESID 16 (L): CB 41.552 41.552 41.997 -0.445 RESID 16 (L): H 8.037 8.037 8.464 -0.427 RESID 17 (A): N 118.970 118.970 122.613 -3.643 RESID 17 (A): HA 4.015 4.015 3.865 0.150 RESID 17 (A): C 177.814 177.814 178.725 -0.911 RESID 17 (A): CA 55.299 55.299 55.749 -0.450 RESID 17 (A): CB 17.626 17.626 18.704 -1.078 RESID 17 (A): H 8.260 8.260 8.249 0.011 RESID 18 (A): N 118.854 118.854 121.384 -2.530 RESID 18 (A): HA 3.994 3.994 3.798 0.196 RESID 18 (A): C 178.578 178.578 178.865 -0.287 RESID 18 (A): CA 55.299 55.299 55.236 0.063 RESID 18 (A): CB 17.662 17.662 17.933 -0.271 RESID 18 (A): H 8.027 8.027 7.739 0.288 RESID 19 (V): N 116.253 116.253 118.292 -2.039 RESID 19 (V): HA 3.646 3.646 3.747 -0.101 RESID 19 (V): C 176.935 176.935 178.178 -1.243 RESID 19 (V): CA 66.504 66.504 65.519 0.985 RESID 19 (V): CB 31.019 31.019 30.892 0.127 RESID 19 (V): H 8.259 8.259 7.781 0.478 RESID 20 (V): N 118.427 118.427 118.318 0.109 RESID 20 (V): HA 3.639 3.639 3.554 0.085 RESID 20 (V): C 177.044 177.044 178.268 -1.224 RESID 20 (V): CA 67.502 67.502 66.571 0.931 RESID 20 (V): CB 30.901 30.901 31.093 -0.192 RESID 20 (V): H 8.206 8.206 7.672 0.534 RESID 21 (V): N 118.319 118.319 119.958 -1.639 RESID 21 (V): HA 3.576 3.576 3.519 0.057 RESID 21 (V): C 177.239 177.239 178.069 -0.830 RESID 21 (V): CA 67.107 67.107 66.909 0.198 RESID 21 (V): CB 30.698 30.698 31.443 -0.745 RESID 21 (V): H 8.511 8.511 8.048 0.463 RESID 22 (G): N 106.678 106.678 108.423 -1.745 RESID 22 (G): C 174.192 174.192 177.100 -2.908 RESID 22 (G): CA 47.329 47.329 49.978 -2.649 RESID 22 (G): H 8.665 8.665 8.609 0.056 RESID 23 (L): N 121.389 121.389 119.213 2.176 RESID 23 (L): HA 4.287 4.287 3.974 0.313 RESID 23 (L): C 178.486 178.486 178.161 0.325 RESID 23 (L): CA 58.118 58.118 56.981 1.137 RESID 23 (L): H 8.604 8.604 7.977 0.627 RESID 24 (V): N 118.366 118.366 121.619 -3.253 RESID 24 (V): HA 3.652 3.652 3.825 -0.173 RESID 24 (V): C 177.109 177.109 178.061 -0.952 RESID 24 (V): CA 66.991 66.991 65.603 1.389 RESID 24 (V): CB 30.792 30.792 31.954 -1.162 RESID 24 (V): H 8.514 8.514 7.944 0.570 RESID 25 (A): N 121.150 121.150 120.805 0.345 RESID 25 (A): HA 4.083 4.083 3.812 0.271 RESID 25 (A): C 178.345 178.345 179.699 -1.354 RESID 25 (A): CA 55.254 55.254 56.245 -0.991 RESID 25 (A): CB 17.728 17.728 18.125 -0.397 RESID 25 (A): H 8.864 8.864 7.996 0.868 RESID 26 (Y): N 118.180 118.180 120.046 -1.866 RESID 26 (Y): HA 4.290 4.290 4.432 -0.142 RESID 26 (Y): C 176.867 176.867 177.990 -1.123 RESID 26 (Y): CA 61.979 61.979 60.931 1.048 RESID 26 (Y): CB 38.526 38.526 37.776 0.750 RESID 26 (Y): H 8.686 8.686 8.079 0.607 RESID 27 (I): N 118.426 118.426 121.113 -2.687 RESID 27 (I): HA 3.595 3.595 3.975 -0.380 RESID 27 (I): C 177.922 177.922 177.877 0.045 RESID 27 (I): CA 64.740 64.740 63.930 0.810 RESID 27 (I): CB 37.375 37.375 38.308 -0.933 RESID 27 (I): H 8.537 8.537 7.994 0.543 RESID 28 (A): N 121.944 121.944 121.729 0.215 RESID 28 (A): HA 4.013 4.013 3.500 0.513 RESID 28 (A): C 178.779 178.779 179.219 -0.440 RESID 28 (A): CA 55.299 55.299 55.753 -0.454 RESID 28 (A): CB 17.974 17.974 18.749 -0.775 RESID 28 (A): H 8.920 8.920 8.033 0.887 RESID 29 (F): N 117.662 117.662 119.911 -2.249 RESID 29 (F): HA 4.347 4.347 4.277 0.070 RESID 29 (F): C 177.543 177.543 177.665 -0.122 RESID 29 (F): CA 61.206 61.206 61.173 0.033 RESID 29 (F): CB 39.066 39.066 38.112 0.954 RESID 29 (F): H 8.868 8.868 8.108 0.760 RESID 30 (K): N 118.519 118.519 119.719 -1.200 RESID 30 (K): HA 3.994 3.994 3.952 0.042 RESID 30 (K): C 179.148 179.148 178.651 0.497 RESID 30 (K): CA 57.831 57.831 58.192 -0.361 RESID 30 (K): CB 31.119 31.119 32.485 -1.366 RESID 30 (K): H 8.437 8.437 7.793 0.644 RESID 31 (R): N 118.783 118.783 119.853 -1.070 RESID 31 (R): HA 4.265 4.265 3.553 0.712 RESID 31 (R): C 178.041 178.041 178.188 -0.147 RESID 31 (R): CA 57.623 57.623 59.039 -1.417 RESID 31 (R): CB 29.828 29.828 29.690 0.138 RESID 31 (R): H 8.311 8.311 7.778 0.533 RESID 32 (W): N 121.389 121.389 119.546 1.843 RESID 32 (W): HA 4.515 4.515 4.320 0.195 RESID 32 (W): C 176.935 176.935 178.758 -1.823 RESID 32 (W): CA 59.427 59.427 60.473 -1.046 RESID 32 (W): CB 28.903 28.903 29.130 -0.227 RESID 32 (W): H 8.579 8.579 7.670 0.909 RESID 33 (N): N 117.319 117.319 116.081 1.238 RESID 33 (N): HA 4.518 4.518 4.651 -0.133 RESID 33 (N): C 175.770 175.770 176.373 -0.603 RESID 33 (N): CA 54.119 54.119 55.927 -1.808 RESID 33 (N): CB 38.987 38.987 38.612 0.375 RESID 33 (N): H 8.313 8.313 8.476 -0.163 RESID 34 (S): N 114.896 114.896 116.110 -1.214 RESID 34 (S): HA 4.481 4.481 4.154 0.328 RESID 34 (S): C 174.852 174.852 175.471 -0.619 RESID 34 (S): CA 59.319 59.319 60.798 -1.479 RESID 34 (S): CB 63.433 63.433 63.076 0.357 RESID 34 (S): H 7.952 7.952 7.821 0.131 RESID 35 (S): N 117.172 117.172 113.818 3.354 RESID 35 (S): HA 4.518 4.518 4.386 0.132 RESID 35 (S): C 174.485 174.485 176.263 -1.778 RESID 35 (S): CA 58.833 58.833 59.992 -1.159 RESID 35 (S): CB 63.445 63.445 63.873 -0.428 RESID 35 (S): H 8.094 8.094 7.612 0.482 RESID 36 (K): N 122.146 122.146 121.623 0.523 RESID 36 (K): HA 4.374 4.374 3.957 0.417 RESID 36 (K): C 176.339 176.339 176.474 -0.135 RESID 36 (K): CA 56.197 56.197 58.856 -2.659 RESID 36 (K): CB 32.357 32.357 32.480 -0.124 RESID 36 (K): H 8.011 8.011 7.571 0.440 RESID 37 (Q): N 120.055 120.055 119.994 0.061 RESID 37 (Q): HA 4.418 4.418 4.341 0.077 RESID 37 (Q): C 175.424 175.424 173.675 1.749 RESID 37 (Q): CA 55.646 55.646 54.872 0.774 RESID 37 (Q): CB 29.129 29.129 28.198 0.931 RESID 37 (Q): H 8.177 8.177 7.260 0.917 RESID 38 (N): N 119.734 119.734 121.372 -1.638 RESID 38 (N): HA 4.808 4.808 4.808 0.000 RESID 38 (N): C 174.550 174.550 173.859 0.691 RESID 38 (N): CA 53.040 53.040 53.641 -0.601 RESID 38 (N): H 8.379 8.379 8.297 0.082 RESID 39 (K): N 121.900 121.900 121.268 0.632 RESID 39 (K): HA 4.450 4.450 4.298 0.152 RESID 39 (K): CA 56.131 56.131 57.039 -0.909 RESID 39 (K): CB 32.775 32.775 33.192 -0.417 RESID 39 (K): H 8.220 8.220 8.015 0.205 RESID 40 (Q): N 126.738 126.738 123.889 2.849 RESID 40 (Q): HA 4.287 4.287 4.579 -0.292 RESID 40 (Q): CA 57.168 57.168 55.402 1.766 RESID 40 (Q): CB 30.260 30.260 28.262 1.998 RESID 40 (Q): H 8.004 8.004 8.462 -0.458 N HA C CA CB H RESID 3 (G): -6.562 ----- -0.844 0.169 ----- 0.086 RESID 4 (T): -0.648 0.366 0.684 -0.140 ----- -0.306 RESID 5 (T): 1.672 0.520 -0.114 -0.548 1.553 0.441 RESID 6 (D): 4.868 -0.040 -0.045 -0.005 -0.966 0.299 RESID 7 (N): -1.892 0.412 1.004 -1.698 1.295 -0.298 RESID 8 (L): 4.556 -0.022 ----- 0.281 -1.008 0.551 RESID 9 (I): 1.400 -0.178 ----- 0.070 -3.228 0.486 RESID 10 (P): ----- 0.117 ----- -3.357 0.975 ----- RESID 11 (V): ----- -0.222 ----- 1.607 0.164 ----- RESID 12 (Y): -2.319 0.315 ----- -2.286 -1.365 0.363 RESID 13 (C): -2.703 0.245 -1.740 -3.767 15.025 0.920 RESID 14 (S): 1.393 0.065 -1.999 1.379 1.493 -0.291 RESID 15 (I): -0.871 -0.151 -1.066 -0.011 -0.727 0.328 RESID 16 (L): -4.784 0.183 -0.592 -0.644 -0.445 -0.427 RESID 17 (A): -3.643 0.150 -0.911 -0.450 -1.078 0.011 RESID 18 (A): -2.530 0.196 -0.287 0.063 -0.271 0.288 RESID 19 (V): -2.039 -0.101 -1.243 0.985 0.127 0.478 RESID 20 (V): 0.109 0.085 -1.224 0.931 -0.192 0.534 RESID 21 (V): -1.639 0.057 -0.830 0.198 -0.745 0.463 RESID 22 (G): -1.745 ----- -2.908 -2.649 ----- 0.056 RESID 23 (L): 2.176 0.313 0.325 1.137 ----- 0.627 RESID 24 (V): -3.253 -0.173 -0.952 1.389 -1.162 0.570 RESID 25 (A): 0.345 0.271 -1.354 -0.991 -0.397 0.868 RESID 26 (Y): -1.866 -0.142 -1.123 1.048 0.750 0.607 RESID 27 (I): -2.687 -0.380 0.045 0.810 -0.933 0.543 RESID 28 (A): 0.215 0.513 -0.440 -0.454 -0.775 0.887 RESID 29 (F): -2.249 0.070 -0.122 0.033 0.954 0.760 RESID 30 (K): -1.200 0.042 0.497 -0.361 -1.366 0.644 RESID 31 (R): -1.070 0.712 -0.147 -1.417 0.138 0.533 RESID 32 (W): 1.843 0.195 -1.823 -1.046 -0.227 0.909 RESID 33 (N): 1.238 -0.133 -0.603 -1.808 0.375 -0.163 RESID 34 (S): -1.214 0.328 -0.619 -1.479 0.357 0.131 RESID 35 (S): 3.354 0.132 -1.778 -1.159 -0.428 0.482 RESID 36 (K): 0.523 0.417 -0.135 -2.659 -0.124 0.440 RESID 37 (Q): 0.061 0.077 1.749 0.774 0.931 0.917 RESID 38 (N): -1.638 0.000 0.691 -0.601 ----- 0.082 RESID 39 (K): 0.632 0.152 ----- -0.909 -0.417 0.205 RESID 40 (Q): 2.849 -0.292 ----- 1.766 1.998 -0.458 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 37 Average Difference: 0.496 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 41 Average Difference: -0.135 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 32 Average Difference: 0.562 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 39 Average Difference: 0.420 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 2.776 ppm Count: 34 Average Difference: -0.317 +/- 2.799 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 37 Average Difference: -0.342 +/- 0.389 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 119.912 2.831 RESID 2 (R): HA 4.512 4.512 4.642 -0.130 RESID 2 (R): C 176.305 176.305 175.213 1.092 RESID 2 (R): CA 56.127 56.127 55.171 0.956 RESID 2 (R): CB 30.716 30.716 31.779 -1.063 RESID 2 (R): H 8.481 8.481 7.741 0.740 RESID 3 (G): N 109.588 109.588 110.726 -1.138 RESID 3 (G): C 174.092 174.092 174.716 -0.624 RESID 3 (G): CA 45.169 45.169 45.143 0.026 RESID 3 (G): H 8.576 8.576 8.487 0.089 RESID 4 (T): N 113.251 113.251 116.058 -2.807 RESID 4 (T): HA 4.544 4.544 4.321 0.223 RESID 4 (T): C 174.864 174.864 173.821 1.043 RESID 4 (T): CA 61.955 61.955 61.967 -0.012 RESID 4 (T): H 8.155 8.155 8.554 -0.399 RESID 5 (T): N 114.461 114.461 113.732 0.729 RESID 5 (T): HA 4.454 4.454 4.065 0.389 RESID 5 (T): C 174.181 174.181 172.751 1.430 RESID 5 (T): CA 62.062 62.062 62.452 -0.390 RESID 5 (T): CB 69.306 69.306 68.417 0.889 RESID 5 (T): H 8.243 8.243 7.971 0.272 RESID 6 (D): N 121.828 121.828 119.666 2.162 RESID 6 (D): HA 4.678 4.678 4.732 -0.054 RESID 6 (D): C 175.797 175.797 175.362 0.435 RESID 6 (D): CA 54.813 54.813 52.664 2.149 RESID 6 (D): CB 41.012 41.012 41.891 -0.879 RESID 6 (D): H 8.325 8.325 7.739 0.586 RESID 7 (N): N 117.808 117.808 123.245 -5.437 RESID 7 (N): HA 4.828 4.828 4.690 0.138 RESID 7 (N): C 174.864 174.864 174.706 0.158 RESID 7 (N): CA 53.127 53.127 52.723 0.404 RESID 7 (N): CB 38.696 38.696 38.179 0.517 RESID 7 (N): H 8.267 8.267 8.636 -0.369 RESID 8 (L): N 121.126 121.126 119.984 1.142 RESID 8 (L): HA 4.330 4.330 3.819 0.511 RESID 8 (L): CA 55.819 55.819 55.750 0.069 RESID 8 (L): CB 42.404 42.404 41.610 0.794 RESID 8 (L): H 8.452 8.452 8.392 0.060 RESID 9 (I): N 119.437 119.437 116.742 2.695 RESID 9 (I): HA 4.186 4.186 3.982 0.204 RESID 9 (I): CA 62.841 62.841 62.610 0.231 RESID 9 (I): CB 35.767 35.767 38.316 -2.550 RESID 9 (I): H 8.250 8.250 7.672 0.578 RESID 10 (P): HA 4.380 4.380 4.064 0.316 RESID 10 (P): CA 64.946 64.946 67.509 -2.563 RESID 10 (P): CB 31.591 31.591 29.907 1.684 RESID 11 (V): HA 3.836 3.836 3.987 -0.151 RESID 11 (V): CA 65.990 65.990 64.191 1.799 RESID 11 (V): CB 31.136 31.136 31.026 0.109 RESID 12 (Y): N 117.971 117.971 119.685 -1.714 RESID 12 (Y): HA 4.430 4.430 4.050 0.380 RESID 12 (Y): CA 59.774 59.774 61.663 -1.889 RESID 12 (Y): CB 37.035 37.035 38.224 -1.189 RESID 12 (Y): H 8.341 8.341 7.843 0.498 RESID 13 (C): N 115.494 115.494 116.990 -1.496 RESID 13 (C): HA 4.361 4.361 4.172 0.189 RESID 13 (C): C 175.298 175.298 177.191 -1.893 RESID 13 (C): CA 59.085 59.085 61.813 -2.728 RESID 13 (C): CB 41.529 41.529 25.643 15.886 RESID 13 (C): H 8.681 8.681 7.105 1.576 RESID 14 (S): N 116.691 116.691 115.348 1.343 RESID 14 (S): HA 4.200 4.200 4.196 0.004 RESID 14 (S): C 174.951 174.951 177.132 -2.181 RESID 14 (S): CA 62.671 62.671 61.121 1.550 RESID 14 (S): CB 62.565 62.565 61.082 1.483 RESID 14 (S): H 7.923 7.923 8.162 -0.239 RESID 15 (I): N 120.993 120.993 121.894 -0.901 RESID 15 (I): HA 3.765 3.765 3.987 -0.222 RESID 15 (I): C 176.935 176.935 178.131 -1.196 RESID 15 (I): CA 65.116 65.116 65.215 -0.099 RESID 15 (I): CB 37.362 37.362 37.458 -0.096 RESID 15 (I): H 7.930 7.930 7.994 -0.064 RESID 16 (L): N 118.319 118.319 122.915 -4.596 RESID 16 (L): HA 4.062 4.062 3.916 0.146 RESID 16 (L): C 177.684 177.684 178.428 -0.744 RESID 16 (L): CA 57.952 57.952 58.581 -0.629 RESID 16 (L): CB 41.552 41.552 42.018 -0.466 RESID 16 (L): H 8.037 8.037 8.142 -0.105 RESID 17 (A): N 118.970 118.970 122.697 -3.727 RESID 17 (A): HA 4.015 4.015 3.950 0.065 RESID 17 (A): C 177.814 177.814 178.788 -0.974 RESID 17 (A): CA 55.299 55.299 55.661 -0.362 RESID 17 (A): CB 17.626 17.626 18.821 -1.195 RESID 17 (A): H 8.260 8.260 8.358 -0.098 RESID 18 (A): N 118.854 118.854 121.566 -2.712 RESID 18 (A): HA 3.994 3.994 3.827 0.167 RESID 18 (A): C 178.578 178.578 178.939 -0.361 RESID 18 (A): CA 55.299 55.299 55.197 0.102 RESID 18 (A): CB 17.662 17.662 17.992 -0.330 RESID 18 (A): H 8.027 8.027 7.920 0.107 RESID 19 (V): N 116.253 116.253 118.041 -1.788 RESID 19 (V): HA 3.646 3.646 3.787 -0.141 RESID 19 (V): C 176.935 176.935 178.091 -1.156 RESID 19 (V): CA 66.504 66.504 65.371 1.133 RESID 19 (V): CB 31.019 31.019 31.039 -0.020 RESID 19 (V): H 8.259 8.259 7.744 0.515 RESID 20 (V): N 118.427 118.427 119.093 -0.666 RESID 20 (V): HA 3.639 3.639 3.535 0.104 RESID 20 (V): C 177.044 177.044 178.344 -1.300 RESID 20 (V): CA 67.502 67.502 66.660 0.842 RESID 20 (V): CB 30.901 30.901 31.557 -0.656 RESID 20 (V): H 8.206 8.206 7.734 0.472 RESID 21 (V): N 118.319 118.319 119.565 -1.246 RESID 21 (V): HA 3.576 3.576 3.608 -0.032 RESID 21 (V): C 177.239 177.239 177.982 -0.743 RESID 21 (V): CA 67.107 67.107 66.496 0.612 RESID 21 (V): CB 30.698 30.698 30.549 0.149 RESID 21 (V): H 8.511 8.511 8.282 0.229 RESID 22 (G): N 106.678 106.678 108.439 -1.761 RESID 22 (G): C 174.192 174.192 177.036 -2.844 RESID 22 (G): CA 47.329 47.329 49.791 -2.462 RESID 22 (G): H 8.665 8.665 8.425 0.240 RESID 23 (L): N 121.389 121.389 119.351 2.038 RESID 23 (L): HA 4.287 4.287 3.986 0.301 RESID 23 (L): C 178.486 178.486 178.019 0.467 RESID 23 (L): CA 58.118 58.118 56.974 1.144 RESID 23 (L): H 8.604 8.604 7.909 0.695 RESID 24 (V): N 118.366 118.366 121.462 -3.096 RESID 24 (V): HA 3.652 3.652 3.861 -0.209 RESID 24 (V): C 177.109 177.109 177.902 -0.793 RESID 24 (V): CA 66.991 66.991 65.559 1.432 RESID 24 (V): CB 30.792 30.792 31.925 -1.133 RESID 24 (V): H 8.514 8.514 8.062 0.452 RESID 25 (A): N 121.150 121.150 120.830 0.320 RESID 25 (A): HA 4.083 4.083 3.783 0.300 RESID 25 (A): C 178.345 178.345 179.801 -1.456 RESID 25 (A): CA 55.254 55.254 55.908 -0.654 RESID 25 (A): CB 17.728 17.728 17.811 -0.083 RESID 25 (A): H 8.864 8.864 8.279 0.585 RESID 26 (Y): N 118.180 118.180 120.091 -1.911 RESID 26 (Y): HA 4.290 4.290 4.477 -0.187 RESID 26 (Y): C 176.867 176.867 177.981 -1.114 RESID 26 (Y): CA 61.979 61.979 60.913 1.066 RESID 26 (Y): CB 38.526 38.526 37.821 0.705 RESID 26 (Y): H 8.686 8.686 8.184 0.502 RESID 27 (I): N 118.426 118.426 121.095 -2.669 RESID 27 (I): HA 3.595 3.595 3.969 -0.374 RESID 27 (I): C 177.922 177.922 177.854 0.068 RESID 27 (I): CA 64.740 64.740 64.164 0.576 RESID 27 (I): CB 37.375 37.375 38.350 -0.975 RESID 27 (I): H 8.537 8.537 7.936 0.601 RESID 28 (A): N 121.944 121.944 121.593 0.351 RESID 28 (A): HA 4.013 4.013 3.460 0.553 RESID 28 (A): C 178.779 178.779 178.989 -0.210 RESID 28 (A): CA 55.299 55.299 55.484 -0.185 RESID 28 (A): CB 17.974 17.974 18.750 -0.776 RESID 28 (A): H 8.920 8.920 8.033 0.887 RESID 29 (F): N 117.662 117.662 119.878 -2.216 RESID 29 (F): HA 4.347 4.347 3.739 0.608 RESID 29 (F): C 177.543 177.543 177.244 0.299 RESID 29 (F): CA 61.206 61.206 60.938 0.269 RESID 29 (F): CB 39.066 39.066 37.765 1.301 RESID 29 (F): H 8.868 8.868 8.021 0.847 RESID 30 (K): N 118.519 118.519 119.258 -0.739 RESID 30 (K): HA 3.994 3.994 4.103 -0.109 RESID 30 (K): C 179.148 179.148 178.311 0.837 RESID 30 (K): CA 57.831 57.831 58.524 -0.693 RESID 30 (K): CB 31.119 31.119 32.536 -1.417 RESID 30 (K): H 8.437 8.437 7.811 0.626 RESID 31 (R): N 118.783 118.783 117.908 0.875 RESID 31 (R): HA 4.265 4.265 3.629 0.636 RESID 31 (R): C 178.041 178.041 178.437 -0.396 RESID 31 (R): CA 57.623 57.623 58.605 -0.982 RESID 31 (R): CB 29.828 29.828 29.673 0.155 RESID 31 (R): H 8.311 8.311 7.479 0.832 RESID 32 (W): N 121.389 121.389 120.142 1.247 RESID 32 (W): HA 4.515 4.515 4.239 0.276 RESID 32 (W): C 176.935 176.935 177.212 -0.277 RESID 32 (W): CA 59.427 59.427 60.117 -0.690 RESID 32 (W): CB 28.903 28.903 29.408 -0.505 RESID 32 (W): H 8.579 8.579 7.561 1.018 RESID 33 (N): N 117.319 117.319 112.982 4.337 RESID 33 (N): HA 4.518 4.518 4.833 -0.315 RESID 33 (N): C 175.770 175.770 176.488 -0.718 RESID 33 (N): CA 54.119 54.119 53.255 0.864 RESID 33 (N): CB 38.987 38.987 38.438 0.549 RESID 33 (N): H 8.313 8.313 8.298 0.015 RESID 34 (S): N 114.896 114.896 115.010 -0.114 RESID 34 (S): HA 4.481 4.481 4.144 0.337 RESID 34 (S): C 174.852 174.852 175.404 -0.552 RESID 34 (S): CA 59.319 59.319 60.709 -1.390 RESID 34 (S): CB 63.433 63.433 63.451 -0.018 RESID 34 (S): H 7.952 7.952 7.705 0.247 RESID 35 (S): N 117.172 117.172 110.923 6.249 RESID 35 (S): HA 4.518 4.518 4.443 0.075 RESID 35 (S): C 174.485 174.485 174.760 -0.275 RESID 35 (S): CA 58.833 58.833 58.193 0.640 RESID 35 (S): CB 63.445 63.445 63.825 -0.380 RESID 35 (S): H 8.094 8.094 7.702 0.392 RESID 36 (K): N 122.146 122.146 123.734 -1.588 RESID 36 (K): HA 4.374 4.374 4.003 0.371 RESID 36 (K): C 176.339 176.339 176.627 -0.288 RESID 36 (K): CA 56.197 56.197 57.469 -1.272 RESID 36 (K): CB 32.357 32.357 33.128 -0.771 RESID 36 (K): H 8.011 8.011 7.678 0.333 RESID 37 (Q): N 120.055 120.055 120.461 -0.406 RESID 37 (Q): HA 4.418 4.418 4.518 -0.100 RESID 37 (Q): C 175.424 175.424 176.134 -0.710 RESID 37 (Q): CA 55.646 55.646 56.016 -0.369 RESID 37 (Q): CB 29.129 29.129 29.966 -0.837 RESID 37 (Q): H 8.177 8.177 8.709 -0.532 RESID 38 (N): N 119.734 119.734 115.239 4.495 RESID 38 (N): HA 4.808 4.808 4.906 -0.098 RESID 38 (N): C 174.550 174.550 174.154 0.396 RESID 38 (N): CA 53.040 53.040 53.140 -0.100 RESID 38 (N): H 8.379 8.379 8.115 0.264 RESID 39 (K): N 121.900 121.900 122.229 -0.329 RESID 39 (K): HA 4.450 4.450 4.469 -0.019 RESID 39 (K): CA 56.131 56.131 56.559 -0.428 RESID 39 (K): CB 32.775 32.775 34.108 -1.333 RESID 39 (K): H 8.220 8.220 8.210 0.010 RESID 40 (Q): N 126.738 126.738 119.754 6.984 RESID 40 (Q): HA 4.287 4.287 4.664 -0.377 RESID 40 (Q): CA 57.168 57.168 55.161 2.007 RESID 40 (Q): CB 30.260 30.260 29.947 0.313 RESID 40 (Q): H 8.004 8.004 8.091 -0.087 N HA C CA CB H RESID 3 (G): -1.138 ----- -0.624 0.026 ----- 0.089 RESID 4 (T): -2.807 0.223 1.043 -0.012 ----- -0.399 RESID 5 (T): 0.729 0.389 1.430 -0.390 0.889 0.272 RESID 6 (D): 2.162 -0.054 0.435 2.149 -0.879 0.586 RESID 7 (N): -5.437 0.138 0.158 0.404 0.517 -0.369 RESID 8 (L): 1.142 0.511 ----- 0.069 0.794 0.060 RESID 9 (I): 2.695 0.204 ----- 0.231 -2.550 0.578 RESID 10 (P): ----- 0.316 ----- -2.563 1.684 ----- RESID 11 (V): ----- -0.151 ----- 1.799 0.109 ----- RESID 12 (Y): -1.714 0.380 ----- -1.889 -1.189 0.498 RESID 13 (C): -1.496 0.189 -1.893 -2.728 15.886 1.576 RESID 14 (S): 1.343 0.004 -2.181 1.550 1.483 -0.239 RESID 15 (I): -0.901 -0.222 -1.196 -0.099 -0.096 -0.064 RESID 16 (L): -4.596 0.146 -0.744 -0.629 -0.466 -0.105 RESID 17 (A): -3.727 0.065 -0.974 -0.362 -1.195 -0.098 RESID 18 (A): -2.712 0.167 -0.361 0.102 -0.330 0.107 RESID 19 (V): -1.788 -0.141 -1.156 1.133 -0.020 0.515 RESID 20 (V): -0.666 0.104 -1.300 0.842 -0.656 0.472 RESID 21 (V): -1.246 -0.032 -0.743 0.612 0.149 0.229 RESID 22 (G): -1.761 ----- -2.844 -2.462 ----- 0.240 RESID 23 (L): 2.038 0.301 0.467 1.144 ----- 0.695 RESID 24 (V): -3.096 -0.209 -0.793 1.432 -1.133 0.452 RESID 25 (A): 0.320 0.300 -1.456 -0.654 -0.083 0.585 RESID 26 (Y): -1.911 -0.187 -1.114 1.066 0.705 0.502 RESID 27 (I): -2.669 -0.374 0.068 0.576 -0.975 0.601 RESID 28 (A): 0.351 0.553 -0.210 -0.185 -0.776 0.887 RESID 29 (F): -2.216 0.608 0.299 0.269 1.301 0.847 RESID 30 (K): -0.739 -0.109 0.837 -0.693 -1.417 0.626 RESID 31 (R): 0.875 0.636 -0.396 -0.982 0.155 0.832 RESID 32 (W): 1.247 0.276 -0.277 -0.690 -0.505 1.018 RESID 33 (N): 4.337 -0.315 -0.718 0.864 0.549 0.015 RESID 34 (S): -0.114 0.337 -0.552 -1.390 -0.018 0.247 RESID 35 (S): 6.249 0.075 -0.275 0.640 -0.380 0.392 RESID 36 (K): -1.588 0.371 -0.288 -1.272 -0.771 0.333 RESID 37 (Q): -0.406 -0.100 -0.710 -0.369 -0.837 -0.532 RESID 38 (N): 4.495 -0.098 0.396 -0.100 ----- 0.264 RESID 39 (K): -0.329 -0.019 ----- -0.428 -1.333 0.010 RESID 40 (Q): 6.984 -0.377 ----- 2.007 0.313 -0.087 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 37 Average Difference: 0.142 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 41 Average Difference: -0.125 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 32 Average Difference: 0.456 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 39 Average Difference: 0.001 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 2.880 ppm Count: 34 Average Difference: -0.231 +/- 2.914 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 37 Average Difference: -0.334 +/- 0.436 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 123.417 -0.674 RESID 2 (R): HA 4.512 4.512 4.178 0.334 RESID 2 (R): C 176.305 176.305 175.090 1.215 RESID 2 (R): CA 56.127 56.127 56.045 0.082 RESID 2 (R): CB 30.716 30.716 30.647 0.069 RESID 2 (R): H 8.481 8.481 8.168 0.313 RESID 3 (G): N 109.588 109.588 113.192 -3.604 RESID 3 (G): C 174.092 174.092 174.909 -0.817 RESID 3 (G): CA 45.169 45.169 45.127 0.042 RESID 3 (G): H 8.576 8.576 8.465 0.111 RESID 4 (T): N 113.251 113.251 119.379 -6.128 RESID 4 (T): HA 4.544 4.544 4.325 0.219 RESID 4 (T): C 174.864 174.864 173.504 1.360 RESID 4 (T): CA 61.955 61.955 62.613 -0.658 RESID 4 (T): H 8.155 8.155 8.720 -0.565 RESID 5 (T): N 114.461 114.461 113.789 0.672 RESID 5 (T): HA 4.454 4.454 4.033 0.421 RESID 5 (T): C 174.181 174.181 174.757 -0.576 RESID 5 (T): CA 62.062 62.062 62.773 -0.711 RESID 5 (T): CB 69.306 69.306 68.226 1.080 RESID 5 (T): H 8.243 8.243 8.002 0.240 RESID 6 (D): N 121.828 121.828 120.376 1.452 RESID 6 (D): HA 4.678 4.678 4.704 -0.026 RESID 6 (D): C 175.797 175.797 175.513 0.284 RESID 6 (D): CA 54.813 54.813 54.662 0.151 RESID 6 (D): CB 41.012 41.012 41.471 -0.459 RESID 6 (D): H 8.325 8.325 7.889 0.436 RESID 7 (N): N 117.808 117.808 118.485 -0.677 RESID 7 (N): HA 4.828 4.828 4.514 0.314 RESID 7 (N): C 174.864 174.864 174.102 0.762 RESID 7 (N): CA 53.127 53.127 53.938 -0.811 RESID 7 (N): CB 38.696 38.696 36.402 2.294 RESID 7 (N): H 8.267 8.267 8.417 -0.150 RESID 8 (L): N 121.126 121.126 118.149 2.977 RESID 8 (L): HA 4.330 4.330 3.921 0.409 RESID 8 (L): CA 55.819 55.819 55.843 -0.024 RESID 8 (L): CB 42.404 42.404 41.715 0.689 RESID 8 (L): H 8.452 8.452 8.543 -0.091 RESID 9 (I): N 119.437 119.437 119.987 -0.550 RESID 9 (I): HA 4.186 4.186 4.128 0.058 RESID 9 (I): CA 62.841 62.841 61.565 1.276 RESID 9 (I): CB 35.767 35.767 38.429 -2.662 RESID 9 (I): H 8.250 8.250 7.985 0.265 RESID 10 (P): HA 4.380 4.380 4.332 0.048 RESID 10 (P): CA 64.946 64.946 67.716 -2.770 RESID 10 (P): CB 31.591 31.591 30.352 1.239 RESID 11 (V): HA 3.836 3.836 4.088 -0.252 RESID 11 (V): CA 65.990 65.990 64.246 1.744 RESID 11 (V): CB 31.136 31.136 31.129 0.007 RESID 12 (Y): N 117.971 117.971 119.708 -1.737 RESID 12 (Y): HA 4.430 4.430 4.246 0.184 RESID 12 (Y): CA 59.774 59.774 61.017 -1.244 RESID 12 (Y): CB 37.035 37.035 37.853 -0.818 RESID 12 (Y): H 8.341 8.341 8.161 0.180 RESID 13 (C): N 115.494 115.494 118.795 -3.301 RESID 13 (C): HA 4.361 4.361 4.163 0.198 RESID 13 (C): C 175.298 175.298 177.245 -1.947 RESID 13 (C): CA 59.085 59.085 63.273 -4.188 RESID 13 (C): CB 41.529 41.529 26.357 15.172 RESID 13 (C): H 8.681 8.681 7.787 0.894 RESID 14 (S): N 116.691 116.691 115.087 1.604 RESID 14 (S): HA 4.200 4.200 4.153 0.047 RESID 14 (S): C 174.951 174.951 176.958 -2.007 RESID 14 (S): CA 62.671 62.671 60.910 1.761 RESID 14 (S): CB 62.565 62.565 61.215 1.350 RESID 14 (S): H 7.923 7.923 8.209 -0.286 RESID 15 (I): N 120.993 120.993 122.104 -1.111 RESID 15 (I): HA 3.765 3.765 3.926 -0.161 RESID 15 (I): C 176.935 176.935 178.150 -1.215 RESID 15 (I): CA 65.116 65.116 65.745 -0.629 RESID 15 (I): CB 37.362 37.362 37.827 -0.465 RESID 15 (I): H 7.930 7.930 7.637 0.293 RESID 16 (L): N 118.319 118.319 123.350 -5.031 RESID 16 (L): HA 4.062 4.062 3.882 0.180 RESID 16 (L): C 177.684 177.684 178.518 -0.834 RESID 16 (L): CA 57.952 57.952 58.540 -0.588 RESID 16 (L): CB 41.552 41.552 41.847 -0.295 RESID 16 (L): H 8.037 8.037 8.475 -0.438 RESID 17 (A): N 118.970 118.970 122.588 -3.618 RESID 17 (A): HA 4.015 4.015 3.867 0.148 RESID 17 (A): C 177.814 177.814 178.863 -1.049 RESID 17 (A): CA 55.299 55.299 55.654 -0.355 RESID 17 (A): CB 17.626 17.626 18.732 -1.106 RESID 17 (A): H 8.260 8.260 8.213 0.047 RESID 18 (A): N 118.854 118.854 121.354 -2.500 RESID 18 (A): HA 3.994 3.994 3.794 0.200 RESID 18 (A): C 178.578 178.578 178.888 -0.310 RESID 18 (A): CA 55.299 55.299 55.245 0.054 RESID 18 (A): CB 17.662 17.662 17.964 -0.302 RESID 18 (A): H 8.027 8.027 7.738 0.289 RESID 19 (V): N 116.253 116.253 118.172 -1.919 RESID 19 (V): HA 3.646 3.646 3.804 -0.158 RESID 19 (V): C 176.935 176.935 178.144 -1.209 RESID 19 (V): CA 66.504 66.504 65.477 1.027 RESID 19 (V): CB 31.019 31.019 31.064 -0.045 RESID 19 (V): H 8.259 8.259 7.821 0.438 RESID 20 (V): N 118.427 118.427 118.203 0.224 RESID 20 (V): HA 3.639 3.639 3.691 -0.052 RESID 20 (V): C 177.044 177.044 178.413 -1.369 RESID 20 (V): CA 67.502 67.502 65.831 1.671 RESID 20 (V): CB 30.901 30.901 30.970 -0.069 RESID 20 (V): H 8.206 8.206 7.795 0.411 RESID 21 (V): N 118.319 118.319 120.458 -2.139 RESID 21 (V): HA 3.576 3.576 3.710 -0.134 RESID 21 (V): C 177.239 177.239 177.969 -0.730 RESID 21 (V): CA 67.107 67.107 66.519 0.589 RESID 21 (V): CB 30.698 30.698 30.875 -0.177 RESID 21 (V): H 8.511 8.511 7.994 0.517 RESID 22 (G): N 106.678 106.678 108.770 -2.092 RESID 22 (G): C 174.192 174.192 177.279 -3.087 RESID 22 (G): CA 47.329 47.329 50.055 -2.726 RESID 22 (G): H 8.665 8.665 8.791 -0.126 RESID 23 (L): N 121.389 121.389 119.448 1.941 RESID 23 (L): HA 4.287 4.287 4.053 0.234 RESID 23 (L): C 178.486 178.486 177.981 0.505 RESID 23 (L): CA 58.118 58.118 57.011 1.107 RESID 23 (L): H 8.604 8.604 7.974 0.630 RESID 24 (V): N 118.366 118.366 121.832 -3.466 RESID 24 (V): HA 3.652 3.652 3.850 -0.198 RESID 24 (V): C 177.109 177.109 178.021 -0.912 RESID 24 (V): CA 66.991 66.991 65.241 1.750 RESID 24 (V): CB 30.792 30.792 31.780 -0.988 RESID 24 (V): H 8.514 8.514 7.676 0.838 RESID 25 (A): N 121.150 121.150 120.697 0.453 RESID 25 (A): HA 4.083 4.083 3.794 0.289 RESID 25 (A): C 178.345 178.345 179.792 -1.447 RESID 25 (A): CA 55.254 55.254 55.752 -0.498 RESID 25 (A): CB 17.728 17.728 17.446 0.282 RESID 25 (A): H 8.864 8.864 8.222 0.642 RESID 26 (Y): N 118.180 118.180 120.713 -2.533 RESID 26 (Y): HA 4.290 4.290 4.229 0.061 RESID 26 (Y): C 176.867 176.867 177.889 -1.022 RESID 26 (Y): CA 61.979 61.979 61.125 0.854 RESID 26 (Y): CB 38.526 38.526 37.726 0.800 RESID 26 (Y): H 8.686 8.686 7.915 0.771 RESID 27 (I): N 118.426 118.426 120.614 -2.188 RESID 27 (I): HA 3.595 3.595 3.967 -0.372 RESID 27 (I): C 177.922 177.922 177.912 0.010 RESID 27 (I): CA 64.740 64.740 64.843 -0.103 RESID 27 (I): CB 37.375 37.375 38.259 -0.884 RESID 27 (I): H 8.537 8.537 8.294 0.243 RESID 28 (A): N 121.944 121.944 120.250 1.694 RESID 28 (A): HA 4.013 4.013 3.736 0.277 RESID 28 (A): C 178.779 178.779 178.832 -0.053 RESID 28 (A): CA 55.299 55.299 55.243 0.056 RESID 28 (A): CB 17.974 17.974 19.158 -1.184 RESID 28 (A): H 8.920 8.920 8.063 0.857 RESID 29 (F): N 117.662 117.662 121.085 -3.423 RESID 29 (F): HA 4.347 4.347 4.398 -0.051 RESID 29 (F): C 177.543 177.543 177.780 -0.237 RESID 29 (F): CA 61.206 61.206 61.384 -0.178 RESID 29 (F): CB 39.066 39.066 38.134 0.932 RESID 29 (F): H 8.868 8.868 8.335 0.533 RESID 30 (K): N 118.519 118.519 117.992 0.527 RESID 30 (K): HA 3.994 3.994 3.977 0.017 RESID 30 (K): C 179.148 179.148 178.853 0.295 RESID 30 (K): CA 57.831 57.831 59.700 -1.869 RESID 30 (K): CB 31.119 31.119 31.963 -0.845 RESID 30 (K): H 8.437 8.437 8.160 0.277 RESID 31 (R): N 118.783 118.783 119.497 -0.714 RESID 31 (R): HA 4.265 4.265 4.002 0.263 RESID 31 (R): C 178.041 178.041 178.219 -0.178 RESID 31 (R): CA 57.623 57.623 59.514 -1.891 RESID 31 (R): CB 29.828 29.828 30.193 -0.365 RESID 31 (R): H 8.311 8.311 7.769 0.542 RESID 32 (W): N 121.389 121.389 119.124 2.265 RESID 32 (W): HA 4.515 4.515 4.342 0.173 RESID 32 (W): C 176.935 176.935 179.341 -2.406 RESID 32 (W): CA 59.427 59.427 59.926 -0.499 RESID 32 (W): CB 28.903 28.903 28.739 0.164 RESID 32 (W): H 8.579 8.579 7.693 0.886 RESID 33 (N): N 117.319 117.319 117.174 0.145 RESID 33 (N): HA 4.518 4.518 4.744 -0.226 RESID 33 (N): C 175.770 175.770 175.860 -0.090 RESID 33 (N): CA 54.119 54.119 54.732 -0.613 RESID 33 (N): CB 38.987 38.987 38.582 0.405 RESID 33 (N): H 8.313 8.313 8.959 -0.646 RESID 34 (S): N 114.896 114.896 113.490 1.406 RESID 34 (S): HA 4.481 4.481 4.473 0.008 RESID 34 (S): C 174.852 174.852 175.054 -0.202 RESID 34 (S): CA 59.319 59.319 58.822 0.497 RESID 34 (S): CB 63.433 63.433 64.115 -0.682 RESID 34 (S): H 7.952 7.952 7.556 0.396 RESID 35 (S): N 117.172 117.172 112.472 4.700 RESID 35 (S): HA 4.518 4.518 4.143 0.375 RESID 35 (S): C 174.485 174.485 174.641 -0.156 RESID 35 (S): CA 58.833 58.833 59.683 -0.850 RESID 35 (S): CB 63.445 63.445 61.678 1.767 RESID 35 (S): H 8.094 8.094 7.815 0.279 RESID 36 (K): N 122.146 122.146 120.994 1.152 RESID 36 (K): HA 4.374 4.374 4.051 0.323 RESID 36 (K): C 176.339 176.339 176.834 -0.495 RESID 36 (K): CA 56.197 56.197 59.004 -2.807 RESID 36 (K): CB 32.357 32.357 32.976 -0.619 RESID 36 (K): H 8.011 8.011 7.713 0.298 RESID 37 (Q): N 120.055 120.055 118.749 1.306 RESID 37 (Q): HA 4.418 4.418 4.087 0.331 RESID 37 (Q): C 175.424 175.424 173.928 1.496 RESID 37 (Q): CA 55.646 55.646 56.792 -1.146 RESID 37 (Q): CB 29.129 29.129 27.677 1.452 RESID 37 (Q): H 8.177 8.177 8.367 -0.190 RESID 38 (N): N 119.734 119.734 120.557 -0.823 RESID 38 (N): HA 4.808 4.808 4.822 -0.014 RESID 38 (N): C 174.550 174.550 174.184 0.366 RESID 38 (N): CA 53.040 53.040 52.271 0.769 RESID 38 (N): H 8.379 8.379 8.250 0.129 RESID 39 (K): N 121.900 121.900 123.721 -1.821 RESID 39 (K): HA 4.450 4.450 4.418 0.032 RESID 39 (K): CA 56.131 56.131 57.058 -0.927 RESID 39 (K): CB 32.775 32.775 32.983 -0.207 RESID 39 (K): H 8.220 8.220 8.616 -0.396 RESID 40 (Q): N 126.738 126.738 123.220 3.518 RESID 40 (Q): HA 4.287 4.287 4.494 -0.207 RESID 40 (Q): CA 57.168 57.168 56.393 0.775 RESID 40 (Q): CB 30.260 30.260 30.266 -0.006 RESID 40 (Q): H 8.004 8.004 8.579 -0.575 N HA C CA CB H RESID 3 (G): -3.604 ----- -0.817 0.042 ----- 0.111 RESID 4 (T): -6.128 0.219 1.360 -0.658 ----- -0.565 RESID 5 (T): 0.672 0.421 -0.576 -0.711 1.080 0.240 RESID 6 (D): 1.452 -0.026 0.284 0.151 -0.459 0.436 RESID 7 (N): -0.677 0.314 0.762 -0.811 2.294 -0.150 RESID 8 (L): 2.977 0.409 ----- -0.024 0.689 -0.091 RESID 9 (I): -0.550 0.058 ----- 1.276 -2.662 0.265 RESID 10 (P): ----- 0.048 ----- -2.770 1.239 ----- RESID 11 (V): ----- -0.252 ----- 1.744 0.007 ----- RESID 12 (Y): -1.737 0.184 ----- -1.244 -0.818 0.180 RESID 13 (C): -3.301 0.198 -1.947 -4.188 15.172 0.894 RESID 14 (S): 1.604 0.047 -2.007 1.761 1.350 -0.286 RESID 15 (I): -1.111 -0.161 -1.215 -0.629 -0.465 0.293 RESID 16 (L): -5.031 0.180 -0.834 -0.588 -0.295 -0.438 RESID 17 (A): -3.618 0.148 -1.049 -0.355 -1.106 0.047 RESID 18 (A): -2.500 0.200 -0.310 0.054 -0.302 0.289 RESID 19 (V): -1.919 -0.158 -1.209 1.027 -0.045 0.438 RESID 20 (V): 0.224 -0.052 -1.369 1.671 -0.069 0.411 RESID 21 (V): -2.139 -0.134 -0.730 0.589 -0.177 0.517 RESID 22 (G): -2.092 ----- -3.087 -2.726 ----- -0.126 RESID 23 (L): 1.941 0.234 0.505 1.107 ----- 0.630 RESID 24 (V): -3.466 -0.198 -0.912 1.750 -0.988 0.838 RESID 25 (A): 0.453 0.289 -1.447 -0.498 0.282 0.642 RESID 26 (Y): -2.533 0.061 -1.022 0.854 0.800 0.771 RESID 27 (I): -2.188 -0.372 0.010 -0.103 -0.884 0.243 RESID 28 (A): 1.694 0.277 -0.053 0.056 -1.184 0.857 RESID 29 (F): -3.423 -0.051 -0.237 -0.178 0.932 0.533 RESID 30 (K): 0.527 0.017 0.295 -1.869 -0.845 0.277 RESID 31 (R): -0.714 0.263 -0.178 -1.891 -0.365 0.542 RESID 32 (W): 2.265 0.173 -2.406 -0.499 0.164 0.886 RESID 33 (N): 0.145 -0.226 -0.090 -0.613 0.405 -0.646 RESID 34 (S): 1.406 0.008 -0.202 0.497 -0.682 0.396 RESID 35 (S): 4.700 0.375 -0.156 -0.850 1.767 0.279 RESID 36 (K): 1.152 0.323 -0.495 -2.807 -0.619 0.298 RESID 37 (Q): 1.306 0.331 1.496 -1.146 1.452 -0.190 RESID 38 (N): -0.823 -0.014 0.366 0.769 ----- 0.129 RESID 39 (K): -1.821 0.032 ----- -0.927 -0.207 -0.396 RESID 40 (Q): 3.518 -0.207 ----- 0.775 -0.006 -0.575 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 37 Average Difference: 0.649 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 41 Average Difference: -0.112 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 32 Average Difference: 0.502 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 39 Average Difference: 0.305 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 2.776 ppm Count: 34 Average Difference: -0.457 +/- 2.779 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 37 Average Difference: -0.224 +/- 0.424 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 119.706 3.037 RESID 2 (R): HA 4.512 4.512 4.584 -0.072 RESID 2 (R): C 176.305 176.305 175.538 0.767 RESID 2 (R): CA 56.127 56.127 55.177 0.950 RESID 2 (R): CB 30.716 30.716 31.393 -0.677 RESID 2 (R): H 8.481 8.481 7.880 0.601 RESID 3 (G): N 109.588 109.588 108.275 1.313 RESID 3 (G): C 174.092 174.092 175.086 -0.994 RESID 3 (G): CA 45.169 45.169 45.597 -0.428 RESID 3 (G): H 8.576 8.576 8.400 0.176 RESID 4 (T): N 113.251 113.251 114.144 -0.893 RESID 4 (T): HA 4.544 4.544 4.237 0.307 RESID 4 (T): C 174.864 174.864 174.362 0.502 RESID 4 (T): CA 61.955 61.955 61.958 -0.002 RESID 4 (T): H 8.155 8.155 8.219 -0.064 RESID 5 (T): N 114.461 114.461 114.387 0.074 RESID 5 (T): HA 4.454 4.454 4.145 0.309 RESID 5 (T): C 174.181 174.181 175.083 -0.902 RESID 5 (T): CA 62.062 62.062 63.631 -1.569 RESID 5 (T): CB 69.306 69.306 69.273 0.033 RESID 5 (T): H 8.243 8.243 7.979 0.264 RESID 6 (D): N 121.828 121.828 123.968 -2.140 RESID 6 (D): HA 4.678 4.678 4.506 0.172 RESID 6 (D): C 175.797 175.797 175.777 0.020 RESID 6 (D): CA 54.813 54.813 54.382 0.431 RESID 6 (D): CB 41.012 41.012 40.758 0.255 RESID 6 (D): H 8.325 8.325 7.831 0.494 RESID 7 (N): N 117.808 117.808 123.990 -6.182 RESID 7 (N): HA 4.828 4.828 4.722 0.106 RESID 7 (N): C 174.864 174.864 175.626 -0.762 RESID 7 (N): CA 53.127 53.127 53.288 -0.162 RESID 7 (N): CB 38.696 38.696 40.416 -1.720 RESID 7 (N): H 8.267 8.267 8.394 -0.127 RESID 8 (L): N 121.126 121.126 120.397 0.729 RESID 8 (L): HA 4.330 4.330 3.982 0.348 RESID 8 (L): CA 55.819 55.819 56.255 -0.436 RESID 8 (L): CB 42.404 42.404 41.957 0.447 RESID 8 (L): H 8.452 8.452 8.524 -0.072 RESID 9 (I): N 119.437 119.437 117.051 2.386 RESID 9 (I): HA 4.186 4.186 4.152 0.034 RESID 9 (I): CA 62.841 62.841 61.742 1.099 RESID 9 (I): CB 35.767 35.767 38.175 -2.409 RESID 9 (I): H 8.250 8.250 7.655 0.595 RESID 10 (P): HA 4.380 4.380 4.000 0.380 RESID 10 (P): CA 64.946 64.946 68.209 -3.263 RESID 10 (P): CB 31.591 31.591 30.163 1.428 RESID 11 (V): HA 3.836 3.836 3.995 -0.159 RESID 11 (V): CA 65.990 65.990 64.053 1.937 RESID 11 (V): CB 31.136 31.136 31.085 0.051 RESID 12 (Y): N 117.971 117.971 119.844 -1.873 RESID 12 (Y): HA 4.430 4.430 4.119 0.311 RESID 12 (Y): CA 59.774 59.774 60.925 -1.151 RESID 12 (Y): CB 37.035 37.035 37.829 -0.794 RESID 12 (Y): H 8.341 8.341 7.943 0.398 RESID 13 (C): N 115.494 115.494 117.427 -1.933 RESID 13 (C): HA 4.361 4.361 4.227 0.134 RESID 13 (C): C 175.298 175.298 177.345 -2.047 RESID 13 (C): CA 59.085 59.085 62.215 -3.130 RESID 13 (C): CB 41.529 41.529 25.436 16.093 RESID 13 (C): H 8.681 8.681 7.111 1.570 RESID 14 (S): N 116.691 116.691 115.474 1.217 RESID 14 (S): HA 4.200 4.200 4.179 0.021 RESID 14 (S): C 174.951 174.951 176.913 -1.962 RESID 14 (S): CA 62.671 62.671 61.304 1.367 RESID 14 (S): CB 62.565 62.565 61.101 1.464 RESID 14 (S): H 7.923 7.923 8.173 -0.250 RESID 15 (I): N 120.993 120.993 121.312 -0.319 RESID 15 (I): HA 3.765 3.765 3.917 -0.152 RESID 15 (I): C 176.935 176.935 178.148 -1.213 RESID 15 (I): CA 65.116 65.116 65.067 0.049 RESID 15 (I): CB 37.362 37.362 37.889 -0.527 RESID 15 (I): H 7.930 7.930 7.775 0.155 RESID 16 (L): N 118.319 118.319 123.244 -4.925 RESID 16 (L): HA 4.062 4.062 3.919 0.143 RESID 16 (L): C 177.684 177.684 178.424 -0.740 RESID 16 (L): CA 57.952 57.952 58.509 -0.557 RESID 16 (L): CB 41.552 41.552 42.122 -0.570 RESID 16 (L): H 8.037 8.037 8.305 -0.268 RESID 17 (A): N 118.970 118.970 122.633 -3.663 RESID 17 (A): HA 4.015 4.015 3.915 0.100 RESID 17 (A): C 177.814 177.814 178.804 -0.990 RESID 17 (A): CA 55.299 55.299 55.814 -0.515 RESID 17 (A): CB 17.626 17.626 18.752 -1.126 RESID 17 (A): H 8.260 8.260 8.271 -0.011 RESID 18 (A): N 118.854 118.854 121.294 -2.440 RESID 18 (A): HA 3.994 3.994 3.814 0.180 RESID 18 (A): C 178.578 178.578 178.889 -0.311 RESID 18 (A): CA 55.299 55.299 55.231 0.068 RESID 18 (A): CB 17.662 17.662 17.973 -0.311 RESID 18 (A): H 8.027 8.027 7.756 0.271 RESID 19 (V): N 116.253 116.253 118.138 -1.885 RESID 19 (V): HA 3.646 3.646 3.736 -0.090 RESID 19 (V): C 176.935 176.935 178.091 -1.156 RESID 19 (V): CA 66.504 66.504 65.447 1.057 RESID 19 (V): CB 31.019 31.019 30.934 0.085 RESID 19 (V): H 8.259 8.259 7.758 0.501 RESID 20 (V): N 118.427 118.427 119.034 -0.607 RESID 20 (V): HA 3.639 3.639 3.525 0.114 RESID 20 (V): C 177.044 177.044 178.257 -1.213 RESID 20 (V): CA 67.502 67.502 66.747 0.755 RESID 20 (V): CB 30.901 30.901 31.507 -0.606 RESID 20 (V): H 8.206 8.206 7.700 0.506 RESID 21 (V): N 118.319 118.319 119.451 -1.132 RESID 21 (V): HA 3.576 3.576 3.652 -0.076 RESID 21 (V): C 177.239 177.239 178.464 -1.225 RESID 21 (V): CA 67.107 67.107 66.218 0.889 RESID 21 (V): CB 30.698 30.698 30.374 0.324 RESID 21 (V): H 8.511 8.511 7.818 0.693 RESID 22 (G): N 106.678 106.678 109.359 -2.681 RESID 22 (G): C 174.192 174.192 177.283 -3.091 RESID 22 (G): CA 47.329 47.329 49.095 -1.766 RESID 22 (G): H 8.665 8.665 8.890 -0.225 RESID 23 (L): N 121.389 121.389 119.508 1.881 RESID 23 (L): HA 4.287 4.287 4.057 0.230 RESID 23 (L): C 178.486 178.486 178.357 0.129 RESID 23 (L): CA 58.118 58.118 56.924 1.194 RESID 23 (L): H 8.604 8.604 8.141 0.463 RESID 24 (V): N 118.366 118.366 121.695 -3.329 RESID 24 (V): HA 3.652 3.652 3.891 -0.239 RESID 24 (V): C 177.109 177.109 178.124 -1.015 RESID 24 (V): CA 66.991 66.991 65.624 1.367 RESID 24 (V): CB 30.792 30.792 31.450 -0.658 RESID 24 (V): H 8.514 8.514 8.311 0.203 RESID 25 (A): N 121.150 121.150 121.682 -0.532 RESID 25 (A): HA 4.083 4.083 3.866 0.217 RESID 25 (A): C 178.345 178.345 179.805 -1.460 RESID 25 (A): CA 55.254 55.254 56.184 -0.930 RESID 25 (A): CB 17.728 17.728 17.901 -0.173 RESID 25 (A): H 8.864 8.864 8.406 0.458 RESID 26 (Y): N 118.180 118.180 120.185 -2.005 RESID 26 (Y): HA 4.290 4.290 4.434 -0.144 RESID 26 (Y): C 176.867 176.867 178.217 -1.350 RESID 26 (Y): CA 61.979 61.979 61.151 0.828 RESID 26 (Y): CB 38.526 38.526 37.672 0.854 RESID 26 (Y): H 8.686 8.686 8.427 0.259 RESID 27 (I): N 118.426 118.426 120.802 -2.376 RESID 27 (I): HA 3.595 3.595 4.025 -0.430 RESID 27 (I): C 177.922 177.922 178.033 -0.111 RESID 27 (I): CA 64.740 64.740 63.856 0.884 RESID 27 (I): CB 37.375 37.375 38.507 -1.132 RESID 27 (I): H 8.537 8.537 8.025 0.512 RESID 28 (A): N 121.944 121.944 121.552 0.392 RESID 28 (A): HA 4.013 4.013 3.706 0.307 RESID 28 (A): C 178.779 178.779 179.080 -0.301 RESID 28 (A): CA 55.299 55.299 53.914 1.385 RESID 28 (A): CB 17.974 17.974 18.503 -0.528 RESID 28 (A): H 8.920 8.920 7.963 0.957 RESID 29 (F): N 117.662 117.662 120.711 -3.049 RESID 29 (F): HA 4.347 4.347 4.329 0.018 RESID 29 (F): C 177.543 177.543 177.521 0.022 RESID 29 (F): CA 61.206 61.206 61.196 0.010 RESID 29 (F): CB 39.066 39.066 38.252 0.814 RESID 29 (F): H 8.868 8.868 8.583 0.285 RESID 30 (K): N 118.519 118.519 119.683 -1.164 RESID 30 (K): HA 3.994 3.994 4.170 -0.176 RESID 30 (K): C 179.148 179.148 178.126 1.022 RESID 30 (K): CA 57.831 57.831 58.185 -0.354 RESID 30 (K): CB 31.119 31.119 32.597 -1.478 RESID 30 (K): H 8.437 8.437 7.947 0.490 RESID 31 (R): N 118.783 118.783 118.785 -0.002 RESID 31 (R): HA 4.265 4.265 3.643 0.622 RESID 31 (R): C 178.041 178.041 178.717 -0.676 RESID 31 (R): CA 57.623 57.623 59.183 -1.560 RESID 31 (R): CB 29.828 29.828 30.054 -0.226 RESID 31 (R): H 8.311 8.311 7.582 0.729 RESID 32 (W): N 121.389 121.389 119.264 2.125 RESID 32 (W): HA 4.515 4.515 4.262 0.253 RESID 32 (W): C 176.935 176.935 178.467 -1.532 RESID 32 (W): CA 59.427 59.427 59.775 -0.348 RESID 32 (W): CB 28.903 28.903 28.390 0.513 RESID 32 (W): H 8.579 8.579 7.370 1.209 RESID 33 (N): N 117.319 117.319 116.148 1.171 RESID 33 (N): HA 4.518 4.518 4.647 -0.129 RESID 33 (N): C 175.770 175.770 176.620 -0.850 RESID 33 (N): CA 54.119 54.119 53.607 0.512 RESID 33 (N): CB 38.987 38.987 38.548 0.439 RESID 33 (N): H 8.313 8.313 7.937 0.376 RESID 34 (S): N 114.896 114.896 113.693 1.203 RESID 34 (S): HA 4.481 4.481 4.378 0.103 RESID 34 (S): C 174.852 174.852 174.678 0.174 RESID 34 (S): CA 59.319 59.319 58.695 0.624 RESID 34 (S): CB 63.433 63.433 63.247 0.186 RESID 34 (S): H 7.952 7.952 7.611 0.341 RESID 35 (S): N 117.172 117.172 111.616 5.556 RESID 35 (S): HA 4.518 4.518 4.073 0.445 RESID 35 (S): C 174.485 174.485 173.574 0.911 RESID 35 (S): CA 58.833 58.833 59.856 -1.024 RESID 35 (S): CB 63.445 63.445 61.804 1.641 RESID 35 (S): H 8.094 8.094 7.465 0.629 RESID 36 (K): N 122.146 122.146 122.009 0.137 RESID 36 (K): HA 4.374 4.374 4.035 0.339 RESID 36 (K): C 176.339 176.339 176.492 -0.153 RESID 36 (K): CA 56.197 56.197 57.805 -1.608 RESID 36 (K): CB 32.357 32.357 31.833 0.524 RESID 36 (K): H 8.011 8.011 7.803 0.208 RESID 37 (Q): N 120.055 120.055 123.074 -3.019 RESID 37 (Q): HA 4.418 4.418 3.955 0.463 RESID 37 (Q): C 175.424 175.424 173.728 1.696 RESID 37 (Q): CA 55.646 55.646 57.343 -1.697 RESID 37 (Q): CB 29.129 29.129 28.736 0.393 RESID 37 (Q): H 8.177 8.177 8.359 -0.182 RESID 38 (N): N 119.734 119.734 117.229 2.505 RESID 38 (N): HA 4.808 4.808 4.796 0.012 RESID 38 (N): C 174.550 174.550 173.665 0.885 RESID 38 (N): CA 53.040 53.040 52.738 0.302 RESID 38 (N): H 8.379 8.379 8.225 0.154 RESID 39 (K): N 121.900 121.900 119.369 2.531 RESID 39 (K): HA 4.450 4.450 4.313 0.137 RESID 39 (K): CA 56.131 56.131 56.557 -0.426 RESID 39 (K): CB 32.775 32.775 33.150 -0.375 RESID 39 (K): H 8.220 8.220 8.658 -0.438 RESID 40 (Q): N 126.738 126.738 118.403 8.335 RESID 40 (Q): HA 4.287 4.287 4.001 0.286 RESID 40 (Q): CA 57.168 57.168 57.015 0.153 RESID 40 (Q): CB 30.260 30.260 28.285 1.974 RESID 40 (Q): H 8.004 8.004 8.016 -0.012 N HA C CA CB H RESID 3 (G): 1.313 ----- -0.994 -0.428 ----- 0.176 RESID 4 (T): -0.893 0.307 0.502 -0.002 ----- -0.064 RESID 5 (T): 0.074 0.309 -0.902 -1.569 0.033 0.264 RESID 6 (D): -2.140 0.172 0.020 0.431 0.255 0.494 RESID 7 (N): -6.182 0.106 -0.762 -0.162 -1.720 -0.127 RESID 8 (L): 0.729 0.348 ----- -0.436 0.447 -0.072 RESID 9 (I): 2.386 0.034 ----- 1.099 -2.409 0.595 RESID 10 (P): ----- 0.380 ----- -3.263 1.428 ----- RESID 11 (V): ----- -0.159 ----- 1.937 0.051 ----- RESID 12 (Y): -1.873 0.311 ----- -1.151 -0.794 0.398 RESID 13 (C): -1.933 0.134 -2.047 -3.130 16.093 1.570 RESID 14 (S): 1.217 0.021 -1.962 1.367 1.464 -0.250 RESID 15 (I): -0.319 -0.152 -1.213 0.049 -0.527 0.155 RESID 16 (L): -4.925 0.143 -0.740 -0.557 -0.570 -0.268 RESID 17 (A): -3.663 0.100 -0.990 -0.515 -1.126 -0.011 RESID 18 (A): -2.440 0.180 -0.311 0.068 -0.311 0.271 RESID 19 (V): -1.885 -0.090 -1.156 1.057 0.085 0.501 RESID 20 (V): -0.607 0.114 -1.213 0.755 -0.606 0.506 RESID 21 (V): -1.132 -0.076 -1.225 0.889 0.324 0.693 RESID 22 (G): -2.681 ----- -3.091 -1.766 ----- -0.225 RESID 23 (L): 1.881 0.230 0.129 1.194 ----- 0.463 RESID 24 (V): -3.329 -0.239 -1.015 1.367 -0.658 0.203 RESID 25 (A): -0.532 0.217 -1.460 -0.930 -0.173 0.458 RESID 26 (Y): -2.005 -0.144 -1.350 0.828 0.854 0.259 RESID 27 (I): -2.376 -0.430 -0.111 0.884 -1.132 0.512 RESID 28 (A): 0.392 0.307 -0.301 1.385 -0.528 0.957 RESID 29 (F): -3.049 0.018 0.022 0.010 0.814 0.285 RESID 30 (K): -1.164 -0.176 1.022 -0.354 -1.478 0.490 RESID 31 (R): -0.002 0.622 -0.676 -1.560 -0.226 0.729 RESID 32 (W): 2.125 0.253 -1.532 -0.348 0.513 1.209 RESID 33 (N): 1.171 -0.129 -0.850 0.512 0.439 0.376 RESID 34 (S): 1.203 0.103 0.174 0.624 0.186 0.341 RESID 35 (S): 5.556 0.445 0.911 -1.024 1.641 0.629 RESID 36 (K): 0.137 0.339 -0.153 -1.608 0.524 0.208 RESID 37 (Q): -3.019 0.463 1.696 -1.697 0.393 -0.182 RESID 38 (N): 2.505 0.012 0.885 0.302 ----- 0.154 RESID 39 (K): 2.531 0.137 ----- -0.426 -0.375 -0.438 RESID 40 (Q): 8.335 0.286 ----- 0.153 1.974 -0.012 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 37 Average Difference: 0.312 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 41 Average Difference: -0.146 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 32 Average Difference: 0.560 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 39 Average Difference: 0.130 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 2.916 ppm Count: 34 Average Difference: -0.418 +/- 2.929 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 37 Average Difference: -0.320 +/- 0.413 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 120.713 2.030 RESID 2 (R): HA 4.512 4.512 4.624 -0.112 RESID 2 (R): C 176.305 176.305 175.101 1.204 RESID 2 (R): CA 56.127 56.127 55.710 0.417 RESID 2 (R): CB 30.716 30.716 31.443 -0.727 RESID 2 (R): H 8.481 8.481 8.245 0.236 RESID 3 (G): N 109.588 109.588 112.242 -2.654 RESID 3 (G): C 174.092 174.092 175.411 -1.319 RESID 3 (G): CA 45.169 45.169 43.954 1.215 RESID 3 (G): H 8.576 8.576 8.351 0.225 RESID 4 (T): N 113.251 113.251 114.395 -1.144 RESID 4 (T): HA 4.544 4.544 4.190 0.354 RESID 4 (T): C 174.864 174.864 173.480 1.384 RESID 4 (T): CA 61.955 61.955 61.806 0.149 RESID 4 (T): H 8.155 8.155 8.421 -0.266 RESID 5 (T): N 114.461 114.461 114.877 -0.416 RESID 5 (T): HA 4.454 4.454 4.078 0.376 RESID 5 (T): C 174.181 174.181 174.587 -0.406 RESID 5 (T): CA 62.062 62.062 62.185 -0.123 RESID 5 (T): CB 69.306 69.306 68.092 1.214 RESID 5 (T): H 8.243 8.243 8.331 -0.088 RESID 6 (D): N 121.828 121.828 119.405 2.423 RESID 6 (D): HA 4.678 4.678 4.459 0.219 RESID 6 (D): C 175.797 175.797 176.404 -0.607 RESID 6 (D): CA 54.813 54.813 54.206 0.607 RESID 6 (D): CB 41.012 41.012 41.739 -0.727 RESID 6 (D): H 8.325 8.325 7.834 0.491 RESID 7 (N): N 117.808 117.808 119.939 -2.131 RESID 7 (N): HA 4.828 4.828 4.513 0.315 RESID 7 (N): C 174.864 174.864 174.195 0.669 RESID 7 (N): CA 53.127 53.127 53.941 -0.814 RESID 7 (N): CB 38.696 38.696 38.008 0.688 RESID 7 (N): H 8.267 8.267 8.504 -0.237 RESID 8 (L): N 121.126 121.126 120.061 1.065 RESID 8 (L): HA 4.330 4.330 3.955 0.375 RESID 8 (L): CA 55.819 55.819 55.683 0.136 RESID 8 (L): CB 42.404 42.404 42.074 0.330 RESID 8 (L): H 8.452 8.452 8.555 -0.103 RESID 9 (I): N 119.437 119.437 117.015 2.422 RESID 9 (I): HA 4.186 4.186 4.273 -0.087 RESID 9 (I): CA 62.841 62.841 62.355 0.486 RESID 9 (I): CB 35.767 35.767 38.863 -3.096 RESID 9 (I): H 8.250 8.250 7.610 0.640 RESID 10 (P): HA 4.380 4.380 4.067 0.313 RESID 10 (P): CA 64.946 64.946 69.306 -4.360 RESID 10 (P): CB 31.591 31.591 29.534 2.057 RESID 11 (V): HA 3.836 3.836 3.976 -0.140 RESID 11 (V): CA 65.990 65.990 65.229 0.761 RESID 11 (V): CB 31.136 31.136 31.136 0.000 RESID 12 (Y): N 117.971 117.971 118.280 -0.309 RESID 12 (Y): HA 4.430 4.430 4.127 0.303 RESID 12 (Y): CA 59.774 59.774 61.856 -2.082 RESID 12 (Y): CB 37.035 37.035 38.434 -1.399 RESID 12 (Y): H 8.341 8.341 8.182 0.159 RESID 13 (C): N 115.494 115.494 118.095 -2.601 RESID 13 (C): HA 4.361 4.361 4.138 0.223 RESID 13 (C): C 175.298 175.298 176.975 -1.677 RESID 13 (C): CA 59.085 59.085 62.712 -3.627 RESID 13 (C): CB 41.529 41.529 26.802 14.727 RESID 13 (C): H 8.681 8.681 7.640 1.041 RESID 14 (S): N 116.691 116.691 114.734 1.957 RESID 14 (S): HA 4.200 4.200 4.161 0.039 RESID 14 (S): C 174.951 174.951 177.002 -2.051 RESID 14 (S): CA 62.671 62.671 61.629 1.042 RESID 14 (S): CB 62.565 62.565 60.957 1.608 RESID 14 (S): H 7.923 7.923 8.235 -0.312 RESID 15 (I): N 120.993 120.993 121.738 -0.745 RESID 15 (I): HA 3.765 3.765 3.984 -0.219 RESID 15 (I): C 176.935 176.935 177.760 -0.825 RESID 15 (I): CA 65.116 65.116 65.664 -0.548 RESID 15 (I): CB 37.362 37.362 37.972 -0.610 RESID 15 (I): H 7.930 7.930 7.787 0.143 RESID 16 (L): N 118.319 118.319 122.943 -4.624 RESID 16 (L): HA 4.062 4.062 3.864 0.198 RESID 16 (L): C 177.684 177.684 178.154 -0.470 RESID 16 (L): CA 57.952 57.952 58.688 -0.736 RESID 16 (L): CB 41.552 41.552 42.030 -0.478 RESID 16 (L): H 8.037 8.037 8.327 -0.290 RESID 17 (A): N 118.970 118.970 122.578 -3.608 RESID 17 (A): HA 4.015 4.015 3.893 0.122 RESID 17 (A): C 177.814 177.814 178.791 -0.977 RESID 17 (A): CA 55.299 55.299 55.616 -0.317 RESID 17 (A): CB 17.626 17.626 18.777 -1.151 RESID 17 (A): H 8.260 8.260 8.249 0.011 RESID 18 (A): N 118.854 118.854 120.925 -2.071 RESID 18 (A): HA 3.994 3.994 3.816 0.178 RESID 18 (A): C 178.578 178.578 179.378 -0.800 RESID 18 (A): CA 55.299 55.299 55.193 0.106 RESID 18 (A): CB 17.662 17.662 17.776 -0.114 RESID 18 (A): H 8.027 8.027 7.822 0.205 RESID 19 (V): N 116.253 116.253 118.284 -2.031 RESID 19 (V): HA 3.646 3.646 3.769 -0.123 RESID 19 (V): C 176.935 176.935 178.009 -1.074 RESID 19 (V): CA 66.504 66.504 65.368 1.137 RESID 19 (V): CB 31.019 31.019 30.984 0.035 RESID 19 (V): H 8.259 8.259 7.717 0.542 RESID 20 (V): N 118.427 118.427 118.637 -0.210 RESID 20 (V): HA 3.639 3.639 3.539 0.100 RESID 20 (V): C 177.044 177.044 178.379 -1.335 RESID 20 (V): CA 67.502 67.502 66.458 1.044 RESID 20 (V): CB 30.901 30.901 31.481 -0.580 RESID 20 (V): H 8.206 8.206 7.661 0.545 RESID 21 (V): N 118.319 118.319 119.592 -1.273 RESID 21 (V): HA 3.576 3.576 3.702 -0.126 RESID 21 (V): C 177.239 177.239 178.000 -0.761 RESID 21 (V): CA 67.107 67.107 66.100 1.007 RESID 21 (V): CB 30.698 30.698 30.739 -0.041 RESID 21 (V): H 8.511 8.511 7.874 0.637 RESID 22 (G): N 106.678 106.678 109.117 -2.439 RESID 22 (G): C 174.192 174.192 177.164 -2.972 RESID 22 (G): CA 47.329 47.329 50.145 -2.816 RESID 22 (G): H 8.665 8.665 8.725 -0.060 RESID 23 (L): N 121.389 121.389 119.337 2.052 RESID 23 (L): HA 4.287 4.287 3.985 0.302 RESID 23 (L): C 178.486 178.486 178.132 0.354 RESID 23 (L): CA 58.118 58.118 56.915 1.203 RESID 23 (L): H 8.604 8.604 7.966 0.638 RESID 24 (V): N 118.366 118.366 121.625 -3.259 RESID 24 (V): HA 3.652 3.652 3.656 -0.004 RESID 24 (V): C 177.109 177.109 178.306 -1.197 RESID 24 (V): CA 66.991 66.991 65.138 1.853 RESID 24 (V): CB 30.792 30.792 31.616 -0.824 RESID 24 (V): H 8.514 8.514 7.660 0.854 RESID 25 (A): N 121.150 121.150 121.138 0.012 RESID 25 (A): HA 4.083 4.083 3.805 0.278 RESID 25 (A): C 178.345 178.345 179.347 -1.002 RESID 25 (A): CA 55.254 55.254 56.440 -1.186 RESID 25 (A): CB 17.728 17.728 18.147 -0.419 RESID 25 (A): H 8.864 8.864 8.301 0.563 RESID 26 (Y): N 118.180 118.180 120.151 -1.971 RESID 26 (Y): HA 4.290 4.290 4.372 -0.082 RESID 26 (Y): C 176.867 176.867 177.973 -1.106 RESID 26 (Y): CA 61.979 61.979 60.998 0.981 RESID 26 (Y): CB 38.526 38.526 37.618 0.908 RESID 26 (Y): H 8.686 8.686 8.001 0.685 RESID 27 (I): N 118.426 118.426 120.258 -1.832 RESID 27 (I): HA 3.595 3.595 3.896 -0.301 RESID 27 (I): C 177.922 177.922 177.900 0.022 RESID 27 (I): CA 64.740 64.740 64.540 0.200 RESID 27 (I): CB 37.375 37.375 38.406 -1.031 RESID 27 (I): H 8.537 8.537 8.078 0.459 RESID 28 (A): N 121.944 121.944 121.936 0.008 RESID 28 (A): HA 4.013 4.013 3.757 0.256 RESID 28 (A): C 178.779 178.779 178.899 -0.120 RESID 28 (A): CA 55.299 55.299 55.218 0.081 RESID 28 (A): CB 17.974 17.974 19.026 -1.052 RESID 28 (A): H 8.920 8.920 8.050 0.870 RESID 29 (F): N 117.662 117.662 120.069 -2.407 RESID 29 (F): HA 4.347 4.347 4.176 0.171 RESID 29 (F): C 177.543 177.543 177.526 0.017 RESID 29 (F): CA 61.206 61.206 61.203 0.003 RESID 29 (F): CB 39.066 39.066 37.904 1.162 RESID 29 (F): H 8.868 8.868 8.301 0.567 RESID 30 (K): N 118.519 118.519 118.905 -0.386 RESID 30 (K): HA 3.994 3.994 3.795 0.199 RESID 30 (K): C 179.148 179.148 178.892 0.256 RESID 30 (K): CA 57.831 57.831 59.863 -2.032 RESID 30 (K): CB 31.119 31.119 32.533 -1.414 RESID 30 (K): H 8.437 8.437 7.668 0.769 RESID 31 (R): N 118.783 118.783 119.307 -0.524 RESID 31 (R): HA 4.265 4.265 3.881 0.384 RESID 31 (R): C 178.041 178.041 178.432 -0.391 RESID 31 (R): CA 57.623 57.623 59.318 -1.695 RESID 31 (R): CB 29.828 29.828 29.837 -0.009 RESID 31 (R): H 8.311 8.311 7.718 0.593 RESID 32 (W): N 121.389 121.389 119.560 1.829 RESID 32 (W): HA 4.515 4.515 4.405 0.110 RESID 32 (W): C 176.935 176.935 178.580 -1.645 RESID 32 (W): CA 59.427 59.427 60.708 -1.281 RESID 32 (W): CB 28.903 28.903 29.570 -0.667 RESID 32 (W): H 8.579 8.579 8.095 0.484 RESID 33 (N): N 117.319 117.319 113.848 3.471 RESID 33 (N): HA 4.518 4.518 4.563 -0.045 RESID 33 (N): C 175.770 175.770 175.439 0.331 RESID 33 (N): CA 54.119 54.119 54.037 0.082 RESID 33 (N): CB 38.987 38.987 38.648 0.339 RESID 33 (N): H 8.313 8.313 8.219 0.094 RESID 34 (S): N 114.896 114.896 112.970 1.926 RESID 34 (S): HA 4.481 4.481 4.295 0.186 RESID 34 (S): C 174.852 174.852 175.966 -1.114 RESID 34 (S): CA 59.319 59.319 59.992 -0.673 RESID 34 (S): CB 63.433 63.433 64.529 -1.096 RESID 34 (S): H 7.952 7.952 7.598 0.354 RESID 35 (S): N 117.172 117.172 114.601 2.571 RESID 35 (S): HA 4.518 4.518 4.281 0.237 RESID 35 (S): C 174.485 174.485 174.476 0.009 RESID 35 (S): CA 58.833 58.833 60.677 -1.844 RESID 35 (S): CB 63.445 63.445 63.680 -0.235 RESID 35 (S): H 8.094 8.094 8.145 -0.051 RESID 36 (K): N 122.146 122.146 121.984 0.162 RESID 36 (K): HA 4.374 4.374 3.968 0.406 RESID 36 (K): C 176.339 176.339 175.507 0.832 RESID 36 (K): CA 56.197 56.197 57.914 -1.718 RESID 36 (K): CB 32.357 32.357 31.802 0.555 RESID 36 (K): H 8.011 8.011 7.578 0.433 RESID 37 (Q): N 120.055 120.055 123.528 -3.473 RESID 37 (Q): HA 4.418 4.418 4.466 -0.048 RESID 37 (Q): C 175.424 175.424 175.124 0.300 RESID 37 (Q): CA 55.646 55.646 54.974 0.672 RESID 37 (Q): CB 29.129 29.129 30.223 -1.094 RESID 37 (Q): H 8.177 8.177 8.152 0.025 RESID 38 (N): N 119.734 119.734 119.669 0.065 RESID 38 (N): HA 4.808 4.808 4.320 0.488 RESID 38 (N): C 174.550 174.550 173.352 1.198 RESID 38 (N): CA 53.040 53.040 53.891 -0.851 RESID 38 (N): H 8.379 8.379 8.820 -0.441 RESID 39 (K): N 121.900 121.900 121.694 0.206 RESID 39 (K): HA 4.450 4.450 4.389 0.061 RESID 39 (K): CA 56.131 56.131 55.816 0.315 RESID 39 (K): CB 32.775 32.775 33.892 -1.117 RESID 39 (K): H 8.220 8.220 8.106 0.114 RESID 40 (Q): N 126.738 126.738 120.322 6.416 RESID 40 (Q): HA 4.287 4.287 4.309 -0.022 RESID 40 (Q): CA 57.168 57.168 55.886 1.282 RESID 40 (Q): CB 30.260 30.260 29.135 1.125 RESID 40 (Q): H 8.004 8.004 8.107 -0.103 N HA C CA CB H RESID 3 (G): -2.654 ----- -1.319 1.215 ----- 0.225 RESID 4 (T): -1.144 0.354 1.384 0.149 ----- -0.266 RESID 5 (T): -0.416 0.376 -0.406 -0.123 1.214 -0.088 RESID 6 (D): 2.423 0.219 -0.607 0.607 -0.727 0.491 RESID 7 (N): -2.131 0.315 0.669 -0.814 0.688 -0.237 RESID 8 (L): 1.065 0.375 ----- 0.136 0.330 -0.103 RESID 9 (I): 2.422 -0.087 ----- 0.486 -3.096 0.640 RESID 10 (P): ----- 0.313 ----- -4.360 2.057 ----- RESID 11 (V): ----- -0.140 ----- 0.761 0.000 ----- RESID 12 (Y): -0.309 0.303 ----- -2.082 -1.399 0.159 RESID 13 (C): -2.601 0.223 -1.677 -3.627 14.727 1.041 RESID 14 (S): 1.957 0.039 -2.051 1.042 1.608 -0.312 RESID 15 (I): -0.745 -0.219 -0.825 -0.548 -0.610 0.143 RESID 16 (L): -4.624 0.198 -0.470 -0.736 -0.478 -0.290 RESID 17 (A): -3.608 0.122 -0.977 -0.317 -1.151 0.011 RESID 18 (A): -2.071 0.178 -0.800 0.106 -0.114 0.205 RESID 19 (V): -2.031 -0.123 -1.074 1.137 0.035 0.542 RESID 20 (V): -0.210 0.100 -1.335 1.044 -0.580 0.545 RESID 21 (V): -1.273 -0.126 -0.761 1.007 -0.041 0.637 RESID 22 (G): -2.439 ----- -2.972 -2.816 ----- -0.060 RESID 23 (L): 2.052 0.302 0.354 1.203 ----- 0.638 RESID 24 (V): -3.259 -0.004 -1.197 1.853 -0.824 0.854 RESID 25 (A): 0.012 0.278 -1.002 -1.186 -0.419 0.563 RESID 26 (Y): -1.971 -0.082 -1.106 0.981 0.908 0.685 RESID 27 (I): -1.832 -0.301 0.022 0.200 -1.031 0.459 RESID 28 (A): 0.008 0.256 -0.120 0.081 -1.052 0.870 RESID 29 (F): -2.407 0.171 0.017 0.003 1.162 0.567 RESID 30 (K): -0.386 0.199 0.256 -2.032 -1.414 0.769 RESID 31 (R): -0.524 0.384 -0.391 -1.695 -0.009 0.593 RESID 32 (W): 1.829 0.110 -1.645 -1.281 -0.667 0.484 RESID 33 (N): 3.471 -0.045 0.331 0.082 0.339 0.094 RESID 34 (S): 1.926 0.186 -1.114 -0.673 -1.096 0.354 RESID 35 (S): 2.571 0.237 0.009 -1.844 -0.235 -0.051 RESID 36 (K): 0.162 0.406 0.832 -1.718 0.555 0.433 RESID 37 (Q): -3.473 -0.048 0.300 0.672 -1.094 0.025 RESID 38 (N): 0.065 0.488 1.198 -0.851 ----- -0.441 RESID 39 (K): 0.206 0.061 ----- 0.315 -1.117 0.114 RESID 40 (Q): 6.416 -0.022 ----- 1.282 1.125 -0.103 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 37 Average Difference: 0.311 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 41 Average Difference: -0.151 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 32 Average Difference: 0.477 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 39 Average Difference: 0.306 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 2.732 ppm Count: 34 Average Difference: -0.202 +/- 2.765 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 37 Average Difference: -0.282 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 119.566 3.177 RESID 2 (R): HA 4.512 4.512 4.816 -0.304 RESID 2 (R): C 176.305 176.305 175.389 0.916 RESID 2 (R): CA 56.127 56.127 55.506 0.621 RESID 2 (R): CB 30.716 30.716 31.437 -0.721 RESID 2 (R): H 8.481 8.481 8.131 0.350 RESID 3 (G): N 109.588 109.588 111.870 -2.282 RESID 3 (G): C 174.092 174.092 174.394 -0.302 RESID 3 (G): CA 45.169 45.169 44.109 1.060 RESID 3 (G): H 8.576 8.576 8.604 -0.028 RESID 4 (T): N 113.251 113.251 114.272 -1.021 RESID 4 (T): HA 4.544 4.544 4.284 0.260 RESID 4 (T): C 174.864 174.864 174.274 0.590 RESID 4 (T): CA 61.955 61.955 61.675 0.280 RESID 4 (T): H 8.155 8.155 8.141 0.014 RESID 5 (T): N 114.461 114.461 114.760 -0.299 RESID 5 (T): HA 4.454 4.454 4.103 0.351 RESID 5 (T): C 174.181 174.181 173.972 0.209 RESID 5 (T): CA 62.062 62.062 62.299 -0.237 RESID 5 (T): CB 69.306 69.306 69.618 -0.312 RESID 5 (T): H 8.243 8.243 8.292 -0.049 RESID 6 (D): N 121.828 121.828 118.735 3.093 RESID 6 (D): HA 4.678 4.678 4.648 0.030 RESID 6 (D): C 175.797 175.797 174.700 1.097 RESID 6 (D): CA 54.813 54.813 52.455 2.358 RESID 6 (D): CB 41.012 41.012 41.961 -0.949 RESID 6 (D): H 8.325 8.325 8.121 0.204 RESID 7 (N): N 117.808 117.808 119.106 -1.298 RESID 7 (N): HA 4.828 4.828 4.300 0.528 RESID 7 (N): C 174.864 174.864 174.625 0.239 RESID 7 (N): CA 53.127 53.127 54.689 -1.562 RESID 7 (N): CB 38.696 38.696 37.632 1.064 RESID 7 (N): H 8.267 8.267 8.539 -0.272 RESID 8 (L): N 121.126 121.126 118.874 2.252 RESID 8 (L): HA 4.330 4.330 3.944 0.386 RESID 8 (L): CA 55.819 55.819 55.965 -0.146 RESID 8 (L): CB 42.404 42.404 41.992 0.412 RESID 8 (L): H 8.452 8.452 8.645 -0.193 RESID 9 (I): N 119.437 119.437 116.733 2.704 RESID 9 (I): HA 4.186 4.186 4.115 0.071 RESID 9 (I): CA 62.841 62.841 62.479 0.362 RESID 9 (I): CB 35.767 35.767 38.228 -2.461 RESID 9 (I): H 8.250 8.250 7.414 0.836 RESID 10 (P): HA 4.380 4.380 4.033 0.347 RESID 10 (P): CA 64.946 64.946 67.186 -2.240 RESID 10 (P): CB 31.591 31.591 29.540 2.051 RESID 11 (V): HA 3.836 3.836 3.955 -0.119 RESID 11 (V): CA 65.990 65.990 64.211 1.779 RESID 11 (V): CB 31.136 31.136 30.842 0.294 RESID 12 (Y): N 117.971 117.971 118.363 -0.392 RESID 12 (Y): HA 4.430 4.430 4.002 0.428 RESID 12 (Y): CA 59.774 59.774 61.305 -1.531 RESID 12 (Y): CB 37.035 37.035 38.293 -1.258 RESID 12 (Y): H 8.341 8.341 7.541 0.800 RESID 13 (C): N 115.494 115.494 117.026 -1.532 RESID 13 (C): HA 4.361 4.361 4.187 0.174 RESID 13 (C): C 175.298 175.298 177.278 -1.980 RESID 13 (C): CA 59.085 59.085 61.837 -2.752 RESID 13 (C): CB 41.529 41.529 25.640 15.889 RESID 13 (C): H 8.681 8.681 7.098 1.583 RESID 14 (S): N 116.691 116.691 115.287 1.404 RESID 14 (S): HA 4.200 4.200 4.157 0.043 RESID 14 (S): C 174.951 174.951 177.007 -2.056 RESID 14 (S): CA 62.671 62.671 61.370 1.301 RESID 14 (S): CB 62.565 62.565 60.937 1.628 RESID 14 (S): H 7.923 7.923 8.171 -0.248 RESID 15 (I): N 120.993 120.993 121.764 -0.771 RESID 15 (I): HA 3.765 3.765 3.951 -0.186 RESID 15 (I): C 176.935 176.935 177.761 -0.826 RESID 15 (I): CA 65.116 65.116 65.791 -0.675 RESID 15 (I): CB 37.362 37.362 37.964 -0.602 RESID 15 (I): H 7.930 7.930 7.976 -0.046 RESID 16 (L): N 118.319 118.319 122.878 -4.559 RESID 16 (L): HA 4.062 4.062 3.902 0.160 RESID 16 (L): C 177.684 177.684 178.214 -0.530 RESID 16 (L): CA 57.952 57.952 58.616 -0.664 RESID 16 (L): CB 41.552 41.552 42.054 -0.502 RESID 16 (L): H 8.037 8.037 8.123 -0.086 RESID 17 (A): N 118.970 118.970 122.709 -3.739 RESID 17 (A): HA 4.015 4.015 3.940 0.075 RESID 17 (A): C 177.814 177.814 178.764 -0.950 RESID 17 (A): CA 55.299 55.299 55.659 -0.360 RESID 17 (A): CB 17.626 17.626 18.824 -1.198 RESID 17 (A): H 8.260 8.260 8.322 -0.062 RESID 18 (A): N 118.854 118.854 121.556 -2.702 RESID 18 (A): HA 3.994 3.994 3.822 0.172 RESID 18 (A): C 178.578 178.578 178.924 -0.346 RESID 18 (A): CA 55.299 55.299 55.217 0.082 RESID 18 (A): CB 17.662 17.662 17.993 -0.331 RESID 18 (A): H 8.027 8.027 7.858 0.169 RESID 19 (V): N 116.253 116.253 118.040 -1.787 RESID 19 (V): HA 3.646 3.646 3.744 -0.098 RESID 19 (V): C 176.935 176.935 178.125 -1.190 RESID 19 (V): CA 66.504 66.504 65.451 1.053 RESID 19 (V): CB 31.019 31.019 30.888 0.131 RESID 19 (V): H 8.259 8.259 7.762 0.497 RESID 20 (V): N 118.427 118.427 118.858 -0.431 RESID 20 (V): HA 3.639 3.639 3.493 0.146 RESID 20 (V): C 177.044 177.044 178.262 -1.218 RESID 20 (V): CA 67.502 67.502 66.438 1.064 RESID 20 (V): CB 30.901 30.901 31.650 -0.749 RESID 20 (V): H 8.206 8.206 7.642 0.564 RESID 21 (V): N 118.319 118.319 119.338 -1.019 RESID 21 (V): HA 3.576 3.576 3.613 -0.037 RESID 21 (V): C 177.239 177.239 177.965 -0.726 RESID 21 (V): CA 67.107 67.107 66.838 0.269 RESID 21 (V): CB 30.698 30.698 31.056 -0.358 RESID 21 (V): H 8.511 8.511 7.936 0.575 RESID 22 (G): N 106.678 106.678 108.412 -1.734 RESID 22 (G): C 174.192 174.192 177.264 -3.072 RESID 22 (G): CA 47.329 47.329 49.665 -2.336 RESID 22 (G): H 8.665 8.665 8.672 -0.007 RESID 23 (L): N 121.389 121.389 119.513 1.876 RESID 23 (L): HA 4.287 4.287 4.048 0.239 RESID 23 (L): C 178.486 178.486 178.674 -0.188 RESID 23 (L): CA 58.118 58.118 56.981 1.137 RESID 23 (L): H 8.604 8.604 8.222 0.382 RESID 24 (V): N 118.366 118.366 121.981 -3.615 RESID 24 (V): HA 3.652 3.652 3.906 -0.254 RESID 24 (V): C 177.109 177.109 178.362 -1.253 RESID 24 (V): CA 66.991 66.991 64.925 2.066 RESID 24 (V): CB 30.792 30.792 31.120 -0.328 RESID 24 (V): H 8.514 8.514 7.720 0.794 RESID 25 (A): N 121.150 121.150 121.523 -0.373 RESID 25 (A): HA 4.083 4.083 3.825 0.258 RESID 25 (A): C 178.345 178.345 179.486 -1.141 RESID 25 (A): CA 55.254 55.254 56.815 -1.561 RESID 25 (A): CB 17.728 17.728 18.613 -0.885 RESID 25 (A): H 8.864 8.864 8.020 0.844 RESID 26 (Y): N 118.180 118.180 119.516 -1.336 RESID 26 (Y): HA 4.290 4.290 4.457 -0.167 RESID 26 (Y): C 176.867 176.867 177.877 -1.010 RESID 26 (Y): CA 61.979 61.979 60.913 1.066 RESID 26 (Y): CB 38.526 38.526 37.765 0.761 RESID 26 (Y): H 8.686 8.686 8.023 0.663 RESID 27 (I): N 118.426 118.426 120.868 -2.442 RESID 27 (I): HA 3.595 3.595 3.972 -0.377 RESID 27 (I): C 177.922 177.922 177.851 0.071 RESID 27 (I): CA 64.740 64.740 64.903 -0.163 RESID 27 (I): CB 37.375 37.375 38.608 -1.233 RESID 27 (I): H 8.537 8.537 7.815 0.722 RESID 28 (A): N 121.944 121.944 121.667 0.277 RESID 28 (A): HA 4.013 4.013 3.649 0.364 RESID 28 (A): C 178.779 178.779 179.060 -0.281 RESID 28 (A): CA 55.299 55.299 55.715 -0.416 RESID 28 (A): CB 17.974 17.974 18.923 -0.949 RESID 28 (A): H 8.920 8.920 8.099 0.821 RESID 29 (F): N 117.662 117.662 120.052 -2.390 RESID 29 (F): HA 4.347 4.347 4.268 0.079 RESID 29 (F): C 177.543 177.543 177.672 -0.129 RESID 29 (F): CA 61.206 61.206 61.426 -0.220 RESID 29 (F): CB 39.066 39.066 38.192 0.874 RESID 29 (F): H 8.868 8.868 8.284 0.584 RESID 30 (K): N 118.519 118.519 119.109 -0.590 RESID 30 (K): HA 3.994 3.994 4.138 -0.144 RESID 30 (K): C 179.148 179.148 178.231 0.917 RESID 30 (K): CA 57.831 57.831 58.540 -0.709 RESID 30 (K): CB 31.119 31.119 32.598 -1.479 RESID 30 (K): H 8.437 8.437 7.844 0.593 RESID 31 (R): N 118.783 118.783 118.758 0.025 RESID 31 (R): HA 4.265 4.265 3.763 0.502 RESID 31 (R): C 178.041 178.041 178.586 -0.545 RESID 31 (R): CA 57.623 57.623 58.143 -0.520 RESID 31 (R): CB 29.828 29.828 29.599 0.229 RESID 31 (R): H 8.311 8.311 7.386 0.925 RESID 32 (W): N 121.389 121.389 120.664 0.725 RESID 32 (W): HA 4.515 4.515 4.262 0.253 RESID 32 (W): C 176.935 176.935 178.252 -1.317 RESID 32 (W): CA 59.427 59.427 60.155 -0.728 RESID 32 (W): CB 28.903 28.903 29.311 -0.408 RESID 32 (W): H 8.579 8.579 8.024 0.555 RESID 33 (N): N 117.319 117.319 113.705 3.614 RESID 33 (N): HA 4.518 4.518 4.813 -0.295 RESID 33 (N): C 175.770 175.770 176.103 -0.333 RESID 33 (N): CA 54.119 54.119 53.989 0.130 RESID 33 (N): CB 38.987 38.987 38.598 0.389 RESID 33 (N): H 8.313 8.313 8.131 0.182 RESID 34 (S): N 114.896 114.896 114.318 0.578 RESID 34 (S): HA 4.481 4.481 4.089 0.392 RESID 34 (S): C 174.852 174.852 175.462 -0.610 RESID 34 (S): CA 59.319 59.319 60.633 -1.314 RESID 34 (S): CB 63.433 63.433 63.286 0.147 RESID 34 (S): H 7.952 7.952 7.443 0.509 RESID 35 (S): N 117.172 117.172 112.369 4.803 RESID 35 (S): HA 4.518 4.518 4.421 0.097 RESID 35 (S): C 174.485 174.485 174.484 0.001 RESID 35 (S): CA 58.833 58.833 58.219 0.614 RESID 35 (S): CB 63.445 63.445 63.626 -0.181 RESID 35 (S): H 8.094 8.094 7.609 0.485 RESID 36 (K): N 122.146 122.146 123.807 -1.661 RESID 36 (K): HA 4.374 4.374 4.040 0.334 RESID 36 (K): C 176.339 176.339 175.182 1.157 RESID 36 (K): CA 56.197 56.197 57.385 -1.188 RESID 36 (K): CB 32.357 32.357 33.045 -0.688 RESID 36 (K): H 8.011 8.011 7.839 0.172 RESID 37 (Q): N 120.055 120.055 121.435 -1.380 RESID 37 (Q): HA 4.418 4.418 4.496 -0.078 RESID 37 (Q): C 175.424 175.424 175.802 -0.378 RESID 37 (Q): CA 55.646 55.646 55.159 0.487 RESID 37 (Q): CB 29.129 29.129 28.710 0.418 RESID 37 (Q): H 8.177 8.177 8.385 -0.208 RESID 38 (N): N 119.734 119.734 120.610 -0.876 RESID 38 (N): HA 4.808 4.808 4.418 0.390 RESID 38 (N): C 174.550 174.550 175.141 -0.591 RESID 38 (N): CA 53.040 53.040 54.675 -1.635 RESID 38 (N): H 8.379 8.379 8.734 -0.355 RESID 39 (K): N 121.900 121.900 117.274 4.626 RESID 39 (K): HA 4.450 4.450 4.166 0.284 RESID 39 (K): CA 56.131 56.131 57.002 -0.871 RESID 39 (K): CB 32.775 32.775 32.506 0.269 RESID 39 (K): H 8.220 8.220 8.168 0.052 RESID 40 (Q): N 126.738 126.738 121.462 5.276 RESID 40 (Q): HA 4.287 4.287 4.499 -0.212 RESID 40 (Q): CA 57.168 57.168 54.651 2.517 RESID 40 (Q): CB 30.260 30.260 30.547 -0.286 RESID 40 (Q): H 8.004 8.004 7.944 0.060 N HA C CA CB H RESID 3 (G): -2.282 ----- -0.302 1.060 ----- -0.028 RESID 4 (T): -1.021 0.260 0.590 0.280 ----- 0.014 RESID 5 (T): -0.299 0.351 0.209 -0.237 -0.312 -0.049 RESID 6 (D): 3.093 0.030 1.097 2.358 -0.949 0.204 RESID 7 (N): -1.298 0.528 0.239 -1.562 1.064 -0.272 RESID 8 (L): 2.252 0.386 ----- -0.146 0.412 -0.193 RESID 9 (I): 2.704 0.071 ----- 0.362 -2.461 0.836 RESID 10 (P): ----- 0.347 ----- -2.240 2.051 ----- RESID 11 (V): ----- -0.119 ----- 1.779 0.294 ----- RESID 12 (Y): -0.392 0.428 ----- -1.531 -1.258 0.800 RESID 13 (C): -1.532 0.174 -1.980 -2.752 15.889 1.583 RESID 14 (S): 1.404 0.043 -2.056 1.301 1.628 -0.248 RESID 15 (I): -0.771 -0.186 -0.826 -0.675 -0.602 -0.046 RESID 16 (L): -4.559 0.160 -0.530 -0.664 -0.502 -0.086 RESID 17 (A): -3.739 0.075 -0.950 -0.360 -1.198 -0.062 RESID 18 (A): -2.702 0.172 -0.346 0.082 -0.331 0.169 RESID 19 (V): -1.787 -0.098 -1.190 1.053 0.131 0.497 RESID 20 (V): -0.431 0.146 -1.218 1.064 -0.749 0.564 RESID 21 (V): -1.019 -0.037 -0.726 0.269 -0.358 0.575 RESID 22 (G): -1.734 ----- -3.072 -2.336 ----- -0.007 RESID 23 (L): 1.876 0.239 -0.188 1.137 ----- 0.382 RESID 24 (V): -3.615 -0.254 -1.253 2.066 -0.328 0.794 RESID 25 (A): -0.373 0.258 -1.141 -1.561 -0.885 0.844 RESID 26 (Y): -1.336 -0.167 -1.010 1.066 0.761 0.663 RESID 27 (I): -2.442 -0.377 0.071 -0.163 -1.233 0.722 RESID 28 (A): 0.277 0.364 -0.281 -0.416 -0.949 0.821 RESID 29 (F): -2.390 0.079 -0.129 -0.220 0.874 0.584 RESID 30 (K): -0.590 -0.144 0.917 -0.709 -1.479 0.593 RESID 31 (R): 0.025 0.502 -0.545 -0.520 0.229 0.925 RESID 32 (W): 0.725 0.253 -1.317 -0.728 -0.408 0.555 RESID 33 (N): 3.614 -0.295 -0.333 0.130 0.389 0.182 RESID 34 (S): 0.578 0.392 -0.610 -1.314 0.147 0.509 RESID 35 (S): 4.803 0.097 0.001 0.614 -0.181 0.485 RESID 36 (K): -1.661 0.334 1.157 -1.188 -0.688 0.172 RESID 37 (Q): -1.380 -0.078 -0.378 0.487 0.418 -0.208 RESID 38 (N): -0.876 0.390 -0.591 -1.635 ----- -0.355 RESID 39 (K): 4.626 0.284 ----- -0.871 0.269 0.052 RESID 40 (Q): 5.276 -0.212 ----- 2.517 -0.286 0.060 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 37 Average Difference: 0.103 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 41 Average Difference: -0.134 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 32 Average Difference: 0.493 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 39 Average Difference: 0.092 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 2.874 ppm Count: 34 Average Difference: -0.255 +/- 2.906 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 37 Average Difference: -0.335 +/- 0.431 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 120.546 2.197 RESID 2 (R): HA 4.512 4.512 4.827 -0.315 RESID 2 (R): C 176.305 176.305 176.060 0.245 RESID 2 (R): CA 56.127 56.127 55.419 0.708 RESID 2 (R): CB 30.716 30.716 31.598 -0.882 RESID 2 (R): H 8.481 8.481 7.995 0.486 RESID 3 (G): N 109.588 109.588 108.052 1.536 RESID 3 (G): C 174.092 174.092 175.290 -1.198 RESID 3 (G): CA 45.169 45.169 45.973 -0.804 RESID 3 (G): H 8.576 8.576 8.471 0.105 RESID 4 (T): N 113.251 113.251 112.557 0.694 RESID 4 (T): HA 4.544 4.544 4.226 0.318 RESID 4 (T): C 174.864 174.864 173.331 1.533 RESID 4 (T): CA 61.955 61.955 61.434 0.522 RESID 4 (T): H 8.155 8.155 8.082 0.073 RESID 5 (T): N 114.461 114.461 113.386 1.075 RESID 5 (T): HA 4.454 4.454 4.069 0.385 RESID 5 (T): C 174.181 174.181 174.036 0.145 RESID 5 (T): CA 62.062 62.062 63.340 -1.278 RESID 5 (T): CB 69.306 69.306 68.228 1.078 RESID 5 (T): H 8.243 8.243 8.080 0.163 RESID 6 (D): N 121.828 121.828 122.056 -0.228 RESID 6 (D): HA 4.678 4.678 4.672 0.006 RESID 6 (D): C 175.797 175.797 175.358 0.439 RESID 6 (D): CA 54.813 54.813 54.631 0.182 RESID 6 (D): CB 41.012 41.012 41.632 -0.620 RESID 6 (D): H 8.325 8.325 7.993 0.332 RESID 7 (N): N 117.808 117.808 119.455 -1.647 RESID 7 (N): HA 4.828 4.828 4.486 0.342 RESID 7 (N): C 174.864 174.864 174.583 0.281 RESID 7 (N): CA 53.127 53.127 54.498 -1.371 RESID 7 (N): CB 38.696 38.696 37.734 0.962 RESID 7 (N): H 8.267 8.267 8.703 -0.436 RESID 8 (L): N 121.126 121.126 117.340 3.786 RESID 8 (L): HA 4.330 4.330 4.386 -0.056 RESID 8 (L): CA 55.819 55.819 55.709 0.110 RESID 8 (L): CB 42.404 42.404 43.527 -1.123 RESID 8 (L): H 8.452 8.452 8.172 0.280 RESID 9 (I): N 119.437 119.437 118.404 1.033 RESID 9 (I): HA 4.186 4.186 4.385 -0.199 RESID 9 (I): CA 62.841 62.841 62.915 -0.074 RESID 9 (I): CB 35.767 35.767 38.836 -3.068 RESID 9 (I): H 8.250 8.250 7.830 0.420 RESID 10 (P): HA 4.380 4.380 4.105 0.275 RESID 10 (P): CA 64.946 64.946 68.990 -4.043 RESID 10 (P): CB 31.591 31.591 29.870 1.721 RESID 11 (V): HA 3.836 3.836 3.992 -0.156 RESID 11 (V): CA 65.990 65.990 65.035 0.955 RESID 11 (V): CB 31.136 31.136 31.099 0.037 RESID 12 (Y): N 117.971 117.971 117.544 0.427 RESID 12 (Y): HA 4.430 4.430 4.175 0.255 RESID 12 (Y): CA 59.774 59.774 60.974 -1.200 RESID 12 (Y): CB 37.035 37.035 38.186 -1.151 RESID 12 (Y): H 8.341 8.341 8.409 -0.068 RESID 13 (C): N 115.494 115.494 118.903 -3.409 RESID 13 (C): HA 4.361 4.361 4.214 0.147 RESID 13 (C): C 175.298 175.298 177.173 -1.875 RESID 13 (C): CA 59.085 59.085 62.921 -3.836 RESID 13 (C): CB 41.529 41.529 26.654 14.876 RESID 13 (C): H 8.681 8.681 7.580 1.101 RESID 14 (S): N 116.691 116.691 115.015 1.676 RESID 14 (S): HA 4.200 4.200 4.222 -0.022 RESID 14 (S): C 174.951 174.951 177.265 -2.314 RESID 14 (S): CA 62.671 62.671 61.146 1.525 RESID 14 (S): CB 62.565 62.565 61.219 1.346 RESID 14 (S): H 7.923 7.923 8.274 -0.351 RESID 15 (I): N 120.993 120.993 121.873 -0.880 RESID 15 (I): HA 3.765 3.765 3.965 -0.200 RESID 15 (I): C 176.935 176.935 178.035 -1.100 RESID 15 (I): CA 65.116 65.116 65.746 -0.630 RESID 15 (I): CB 37.362 37.362 38.039 -0.678 RESID 15 (I): H 7.930 7.930 7.758 0.172 RESID 16 (L): N 118.319 118.319 123.168 -4.849 RESID 16 (L): HA 4.062 4.062 3.910 0.152 RESID 16 (L): C 177.684 177.684 178.323 -0.639 RESID 16 (L): CA 57.952 57.952 58.496 -0.544 RESID 16 (L): CB 41.552 41.552 42.056 -0.504 RESID 16 (L): H 8.037 8.037 8.103 -0.066 RESID 17 (A): N 118.970 118.970 122.370 -3.400 RESID 17 (A): HA 4.015 4.015 3.878 0.137 RESID 17 (A): C 177.814 177.814 178.800 -0.986 RESID 17 (A): CA 55.299 55.299 55.632 -0.333 RESID 17 (A): CB 17.626 17.626 18.758 -1.131 RESID 17 (A): H 8.260 8.260 8.219 0.041 RESID 18 (A): N 118.854 118.854 120.921 -2.067 RESID 18 (A): HA 3.994 3.994 3.824 0.170 RESID 18 (A): C 178.578 178.578 179.398 -0.820 RESID 18 (A): CA 55.299 55.299 55.189 0.110 RESID 18 (A): CB 17.662 17.662 17.781 -0.119 RESID 18 (A): H 8.027 8.027 7.661 0.366 RESID 19 (V): N 116.253 116.253 118.330 -2.077 RESID 19 (V): HA 3.646 3.646 3.780 -0.134 RESID 19 (V): C 176.935 176.935 178.067 -1.132 RESID 19 (V): CA 66.504 66.504 65.451 1.053 RESID 19 (V): CB 31.019 31.019 30.992 0.027 RESID 19 (V): H 8.259 8.259 7.741 0.518 RESID 20 (V): N 118.427 118.427 118.376 0.051 RESID 20 (V): HA 3.639 3.639 3.632 0.007 RESID 20 (V): C 177.044 177.044 178.404 -1.360 RESID 20 (V): CA 67.502 67.502 66.344 1.158 RESID 20 (V): CB 30.901 30.901 31.118 -0.217 RESID 20 (V): H 8.206 8.206 7.716 0.490 RESID 21 (V): N 118.319 118.319 119.634 -1.315 RESID 21 (V): HA 3.576 3.576 3.720 -0.144 RESID 21 (V): C 177.239 177.239 178.190 -0.951 RESID 21 (V): CA 67.107 67.107 66.127 0.980 RESID 21 (V): CB 30.698 30.698 30.813 -0.115 RESID 21 (V): H 8.511 8.511 7.780 0.731 RESID 22 (G): N 106.678 106.678 109.766 -3.088 RESID 22 (G): C 174.192 174.192 177.216 -3.024 RESID 22 (G): CA 47.329 47.329 50.105 -2.776 RESID 22 (G): H 8.665 8.665 8.671 -0.006 RESID 23 (L): N 121.389 121.389 119.051 2.338 RESID 23 (L): HA 4.287 4.287 4.025 0.262 RESID 23 (L): C 178.486 178.486 177.912 0.574 RESID 23 (L): CA 58.118 58.118 56.894 1.224 RESID 23 (L): H 8.604 8.604 8.005 0.599 RESID 24 (V): N 118.366 118.366 121.771 -3.405 RESID 24 (V): HA 3.652 3.652 3.816 -0.164 RESID 24 (V): C 177.109 177.109 177.969 -0.860 RESID 24 (V): CA 66.991 66.991 65.010 1.980 RESID 24 (V): CB 30.792 30.792 31.711 -0.919 RESID 24 (V): H 8.514 8.514 7.645 0.869 RESID 25 (A): N 121.150 121.150 121.011 0.139 RESID 25 (A): HA 4.083 4.083 3.730 0.353 RESID 25 (A): C 178.345 178.345 179.386 -1.041 RESID 25 (A): CA 55.254 55.254 56.441 -1.187 RESID 25 (A): CB 17.728 17.728 18.456 -0.728 RESID 25 (A): H 8.864 8.864 8.283 0.581 RESID 26 (Y): N 118.180 118.180 119.997 -1.817 RESID 26 (Y): HA 4.290 4.290 4.442 -0.152 RESID 26 (Y): C 176.867 176.867 177.887 -1.020 RESID 26 (Y): CA 61.979 61.979 61.063 0.916 RESID 26 (Y): CB 38.526 38.526 37.696 0.830 RESID 26 (Y): H 8.686 8.686 8.099 0.587 RESID 27 (I): N 118.426 118.426 120.373 -1.947 RESID 27 (I): HA 3.595 3.595 3.899 -0.304 RESID 27 (I): C 177.922 177.922 177.900 0.022 RESID 27 (I): CA 64.740 64.740 64.725 0.014 RESID 27 (I): CB 37.375 37.375 38.449 -1.074 RESID 27 (I): H 8.537 8.537 8.039 0.498 RESID 28 (A): N 121.944 121.944 122.055 -0.111 RESID 28 (A): HA 4.013 4.013 3.734 0.279 RESID 28 (A): C 178.779 178.779 179.007 -0.228 RESID 28 (A): CA 55.299 55.299 55.370 -0.071 RESID 28 (A): CB 17.974 17.974 18.976 -1.002 RESID 28 (A): H 8.920 8.920 8.020 0.900 RESID 29 (F): N 117.662 117.662 120.294 -2.632 RESID 29 (F): HA 4.347 4.347 4.205 0.142 RESID 29 (F): C 177.543 177.543 177.460 0.083 RESID 29 (F): CA 61.206 61.206 61.227 -0.021 RESID 29 (F): CB 39.066 39.066 38.063 1.003 RESID 29 (F): H 8.868 8.868 8.473 0.395 RESID 30 (K): N 118.519 118.519 119.305 -0.786 RESID 30 (K): HA 3.994 3.994 3.964 0.030 RESID 30 (K): C 179.148 179.148 178.408 0.740 RESID 30 (K): CA 57.831 57.831 59.903 -2.072 RESID 30 (K): CB 31.119 31.119 32.632 -1.513 RESID 30 (K): H 8.437 8.437 7.829 0.608 RESID 31 (R): N 118.783 118.783 118.035 0.748 RESID 31 (R): HA 4.265 4.265 3.995 0.270 RESID 31 (R): C 178.041 178.041 178.598 -0.557 RESID 31 (R): CA 57.623 57.623 59.246 -1.623 RESID 31 (R): CB 29.828 29.828 29.958 -0.130 RESID 31 (R): H 8.311 8.311 7.628 0.683 RESID 32 (W): N 121.389 121.389 119.701 1.688 RESID 32 (W): HA 4.515 4.515 4.349 0.166 RESID 32 (W): C 176.935 176.935 177.630 -0.695 RESID 32 (W): CA 59.427 59.427 60.042 -0.616 RESID 32 (W): CB 28.903 28.903 29.104 -0.201 RESID 32 (W): H 8.579 8.579 7.728 0.851 RESID 33 (N): N 117.319 117.319 112.446 4.873 RESID 33 (N): HA 4.518 4.518 4.609 -0.091 RESID 33 (N): C 175.770 175.770 176.014 -0.244 RESID 33 (N): CA 54.119 54.119 53.036 1.083 RESID 33 (N): CB 38.987 38.987 38.788 0.199 RESID 33 (N): H 8.313 8.313 8.060 0.253 RESID 34 (S): N 114.896 114.896 113.446 1.450 RESID 34 (S): HA 4.481 4.481 4.344 0.137 RESID 34 (S): C 174.852 174.852 175.349 -0.497 RESID 34 (S): CA 59.319 59.319 60.655 -1.336 RESID 34 (S): CB 63.433 63.433 63.883 -0.450 RESID 34 (S): H 7.952 7.952 7.738 0.214 RESID 35 (S): N 117.172 117.172 110.428 6.744 RESID 35 (S): HA 4.518 4.518 4.393 0.125 RESID 35 (S): C 174.485 174.485 173.150 1.335 RESID 35 (S): CA 58.833 58.833 58.947 -0.113 RESID 35 (S): CB 63.445 63.445 63.845 -0.400 RESID 35 (S): H 8.094 8.094 7.730 0.364 RESID 36 (K): N 122.146 122.146 124.378 -2.232 RESID 36 (K): HA 4.374 4.374 4.082 0.292 RESID 36 (K): C 176.339 176.339 175.359 0.980 RESID 36 (K): CA 56.197 56.197 58.587 -2.390 RESID 36 (K): CB 32.357 32.357 32.508 -0.151 RESID 36 (K): H 8.011 8.011 8.103 -0.092 RESID 37 (Q): N 120.055 120.055 124.091 -4.036 RESID 37 (Q): HA 4.418 4.418 4.431 -0.013 RESID 37 (Q): C 175.424 175.424 174.565 0.859 RESID 37 (Q): CA 55.646 55.646 55.180 0.466 RESID 37 (Q): CB 29.129 29.129 31.581 -2.452 RESID 37 (Q): H 8.177 8.177 8.128 0.049 RESID 38 (N): N 119.734 119.734 120.140 -0.406 RESID 38 (N): HA 4.808 4.808 4.920 -0.113 RESID 38 (N): C 174.550 174.550 173.361 1.189 RESID 38 (N): CA 53.040 53.040 52.940 0.100 RESID 38 (N): H 8.379 8.379 8.597 -0.218 RESID 39 (K): N 121.900 121.900 122.694 -0.794 RESID 39 (K): HA 4.450 4.450 4.421 0.028 RESID 39 (K): CA 56.131 56.131 56.948 -0.817 RESID 39 (K): CB 32.775 32.775 33.264 -0.489 RESID 39 (K): H 8.220 8.220 8.255 -0.035 RESID 40 (Q): N 126.738 126.738 120.794 5.944 RESID 40 (Q): HA 4.287 4.287 4.648 -0.361 RESID 40 (Q): CA 57.168 57.168 55.261 1.907 RESID 40 (Q): CB 30.260 30.260 30.259 0.001 RESID 40 (Q): H 8.004 8.004 8.369 -0.365 N HA C CA CB H RESID 3 (G): 1.536 ----- -1.198 -0.804 ----- 0.105 RESID 4 (T): 0.694 0.318 1.533 0.522 ----- 0.073 RESID 5 (T): 1.075 0.385 0.145 -1.278 1.078 0.163 RESID 6 (D): -0.228 0.006 0.439 0.182 -0.620 0.332 RESID 7 (N): -1.647 0.342 0.281 -1.371 0.962 -0.436 RESID 8 (L): 3.786 -0.056 ----- 0.110 -1.123 0.280 RESID 9 (I): 1.033 -0.199 ----- -0.074 -3.068 0.420 RESID 10 (P): ----- 0.275 ----- -4.043 1.721 ----- RESID 11 (V): ----- -0.156 ----- 0.955 0.037 ----- RESID 12 (Y): 0.427 0.255 ----- -1.200 -1.151 -0.068 RESID 13 (C): -3.409 0.147 -1.875 -3.836 14.876 1.101 RESID 14 (S): 1.676 -0.022 -2.314 1.525 1.346 -0.351 RESID 15 (I): -0.880 -0.200 -1.100 -0.630 -0.678 0.172 RESID 16 (L): -4.849 0.152 -0.639 -0.544 -0.504 -0.066 RESID 17 (A): -3.400 0.137 -0.986 -0.333 -1.131 0.041 RESID 18 (A): -2.067 0.170 -0.820 0.110 -0.119 0.366 RESID 19 (V): -2.077 -0.134 -1.132 1.053 0.027 0.518 RESID 20 (V): 0.051 0.007 -1.360 1.158 -0.217 0.490 RESID 21 (V): -1.315 -0.144 -0.951 0.980 -0.115 0.731 RESID 22 (G): -3.088 ----- -3.024 -2.776 ----- -0.006 RESID 23 (L): 2.338 0.262 0.574 1.224 ----- 0.599 RESID 24 (V): -3.405 -0.164 -0.860 1.980 -0.919 0.869 RESID 25 (A): 0.139 0.353 -1.041 -1.187 -0.728 0.581 RESID 26 (Y): -1.817 -0.152 -1.020 0.916 0.830 0.587 RESID 27 (I): -1.947 -0.304 0.022 0.014 -1.074 0.498 RESID 28 (A): -0.111 0.279 -0.228 -0.071 -1.002 0.900 RESID 29 (F): -2.632 0.142 0.083 -0.021 1.003 0.395 RESID 30 (K): -0.786 0.030 0.740 -2.072 -1.513 0.608 RESID 31 (R): 0.748 0.270 -0.557 -1.623 -0.130 0.683 RESID 32 (W): 1.688 0.166 -0.695 -0.616 -0.201 0.851 RESID 33 (N): 4.873 -0.091 -0.244 1.083 0.199 0.253 RESID 34 (S): 1.450 0.137 -0.497 -1.336 -0.450 0.214 RESID 35 (S): 6.744 0.125 1.335 -0.113 -0.400 0.364 RESID 36 (K): -2.232 0.292 0.980 -2.390 -0.151 -0.092 RESID 37 (Q): -4.036 -0.013 0.859 0.466 -2.452 0.049 RESID 38 (N): -0.406 -0.113 1.189 0.100 ----- -0.218 RESID 39 (K): -0.794 0.028 ----- -0.817 -0.489 -0.035 RESID 40 (Q): 5.944 -0.361 ----- 1.907 0.001 -0.365 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 37 Average Difference: 0.128 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 41 Average Difference: -0.085 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 32 Average Difference: 0.379 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 39 Average Difference: 0.311 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 2.753 ppm Count: 34 Average Difference: -0.087 +/- 2.793 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 37 Average Difference: -0.300 +/- 0.375 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): N 122.743 122.743 119.535 3.208 RESID 2 (R): HA 4.512 4.512 4.714 -0.202 RESID 2 (R): C 176.305 176.305 175.222 1.083 RESID 2 (R): CA 56.127 56.127 55.754 0.373 RESID 2 (R): CB 30.716 30.716 31.528 -0.812 RESID 2 (R): H 8.481 8.481 8.006 0.475 RESID 3 (G): N 109.588 109.588 111.988 -2.400 RESID 3 (G): C 174.092 174.092 173.872 0.220 RESID 3 (G): CA 45.169 45.169 45.351 -0.182 RESID 3 (G): H 8.576 8.576 8.827 -0.251 RESID 4 (T): N 113.251 113.251 118.412 -5.161 RESID 4 (T): HA 4.544 4.544 4.351 0.193 RESID 4 (T): C 174.864 174.864 173.948 0.916 RESID 4 (T): CA 61.955 61.955 62.172 -0.217 RESID 4 (T): H 8.155 8.155 8.461 -0.306 RESID 5 (T): N 114.461 114.461 113.189 1.272 RESID 5 (T): HA 4.454 4.454 4.212 0.242 RESID 5 (T): C 174.181 174.181 174.474 -0.293 RESID 5 (T): CA 62.062 62.062 62.312 -0.251 RESID 5 (T): CB 69.306 69.306 69.514 -0.208 RESID 5 (T): H 8.243 8.243 7.693 0.550 RESID 6 (D): N 121.828 121.828 118.712 3.116 RESID 6 (D): HA 4.678 4.678 4.322 0.356 RESID 6 (D): C 175.797 175.797 175.063 0.734 RESID 6 (D): CA 54.813 54.813 54.421 0.392 RESID 6 (D): CB 41.012 41.012 40.687 0.325 RESID 6 (D): H 8.325 8.325 8.257 0.068 RESID 7 (N): N 117.808 117.808 121.126 -3.318 RESID 7 (N): HA 4.828 4.828 4.724 0.104 RESID 7 (N): C 174.864 174.864 175.749 -0.885 RESID 7 (N): CA 53.127 53.127 52.563 0.564 RESID 7 (N): CB 38.696 38.696 39.238 -0.542 RESID 7 (N): H 8.267 8.267 8.404 -0.137 RESID 8 (L): N 121.126 121.126 119.723 1.403 RESID 8 (L): HA 4.330 4.330 3.933 0.397 RESID 8 (L): CA 55.819 55.819 56.562 -0.743 RESID 8 (L): CB 42.404 42.404 41.996 0.408 RESID 8 (L): H 8.452 8.452 8.702 -0.250 RESID 9 (I): N 119.437 119.437 117.428 2.009 RESID 9 (I): HA 4.186 4.186 4.297 -0.111 RESID 9 (I): CA 62.841 62.841 62.513 0.328 RESID 9 (I): CB 35.767 35.767 38.798 -3.031 RESID 9 (I): H 8.250 8.250 7.585 0.665 RESID 10 (P): HA 4.380 4.380 4.241 0.139 RESID 10 (P): CA 64.946 64.946 68.028 -3.082 RESID 10 (P): CB 31.591 31.591 30.340 1.250 RESID 11 (V): HA 3.836 3.836 4.036 -0.200 RESID 11 (V): CA 65.990 65.990 64.305 1.685 RESID 11 (V): CB 31.136 31.136 30.925 0.211 RESID 12 (Y): N 117.971 117.971 119.690 -1.719 RESID 12 (Y): HA 4.430 4.430 4.105 0.325 RESID 12 (Y): CA 59.774 59.774 61.590 -1.816 RESID 12 (Y): CB 37.035 37.035 38.507 -1.472 RESID 12 (Y): H 8.341 8.341 7.792 0.549 RESID 13 (C): N 115.494 115.494 118.185 -2.691 RESID 13 (C): HA 4.361 4.361 4.085 0.276 RESID 13 (C): C 175.298 175.298 177.270 -1.972 RESID 13 (C): CA 59.085 59.085 62.570 -3.485 RESID 13 (C): CB 41.529 41.529 26.369 15.160 RESID 13 (C): H 8.681 8.681 7.760 0.921 RESID 14 (S): N 116.691 116.691 114.653 2.038 RESID 14 (S): HA 4.200 4.200 4.181 0.019 RESID 14 (S): C 174.951 174.951 176.952 -2.001 RESID 14 (S): CA 62.671 62.671 62.157 0.514 RESID 14 (S): CB 62.565 62.565 61.124 1.441 RESID 14 (S): H 7.923 7.923 8.185 -0.262 RESID 15 (I): N 120.993 120.993 120.929 0.064 RESID 15 (I): HA 3.765 3.765 3.965 -0.200 RESID 15 (I): C 176.935 176.935 178.146 -1.211 RESID 15 (I): CA 65.116 65.116 65.052 0.064 RESID 15 (I): CB 37.362 37.362 37.556 -0.194 RESID 15 (I): H 7.930 7.930 7.603 0.327 RESID 16 (L): N 118.319 118.319 122.680 -4.361 RESID 16 (L): HA 4.062 4.062 3.851 0.211 RESID 16 (L): C 177.684 177.684 178.269 -0.585 RESID 16 (L): CA 57.952 57.952 58.739 -0.787 RESID 16 (L): CB 41.552 41.552 41.946 -0.394 RESID 16 (L): H 8.037 8.037 8.454 -0.417 RESID 17 (A): N 118.970 118.970 122.743 -3.773 RESID 17 (A): HA 4.015 4.015 3.830 0.185 RESID 17 (A): C 177.814 177.814 178.888 -1.074 RESID 17 (A): CA 55.299 55.299 55.580 -0.281 RESID 17 (A): CB 17.626 17.626 18.202 -0.576 RESID 17 (A): H 8.260 8.260 8.061 0.199 RESID 18 (A): N 118.854 118.854 120.817 -1.963 RESID 18 (A): HA 3.994 3.994 3.804 0.190 RESID 18 (A): C 178.578 178.578 179.407 -0.829 RESID 18 (A): CA 55.299 55.299 55.259 0.040 RESID 18 (A): CB 17.662 17.662 17.793 -0.131 RESID 18 (A): H 8.027 8.027 7.862 0.165 RESID 19 (V): N 116.253 116.253 118.215 -1.962 RESID 19 (V): HA 3.646 3.646 3.740 -0.094 RESID 19 (V): C 176.935 176.935 178.172 -1.237 RESID 19 (V): CA 66.504 66.504 65.401 1.103 RESID 19 (V): CB 31.019 31.019 30.970 0.049 RESID 19 (V): H 8.259 8.259 7.817 0.442 RESID 20 (V): N 118.427 118.427 118.858 -0.431 RESID 20 (V): HA 3.639 3.639 3.489 0.150 RESID 20 (V): C 177.044 177.044 178.150 -1.106 RESID 20 (V): CA 67.502 67.502 66.864 0.638 RESID 20 (V): CB 30.901 30.901 31.674 -0.773 RESID 20 (V): H 8.206 8.206 8.142 0.064 RESID 21 (V): N 118.319 118.319 119.734 -1.415 RESID 21 (V): HA 3.576 3.576 3.603 -0.027 RESID 21 (V): C 177.239 177.239 178.102 -0.863 RESID 21 (V): CA 67.107 67.107 66.933 0.174 RESID 21 (V): CB 30.698 30.698 30.981 -0.283 RESID 21 (V): H 8.511 8.511 8.069 0.442 RESID 22 (G): N 106.678 106.678 109.088 -2.410 RESID 22 (G): C 174.192 174.192 177.204 -3.012 RESID 22 (G): CA 47.329 47.329 49.367 -2.038 RESID 22 (G): H 8.665 8.665 8.705 -0.040 RESID 23 (L): N 121.389 121.389 119.417 1.972 RESID 23 (L): HA 4.287 4.287 4.046 0.241 RESID 23 (L): C 178.486 178.486 178.309 0.177 RESID 23 (L): CA 58.118 58.118 56.906 1.212 RESID 23 (L): H 8.604 8.604 8.039 0.565 RESID 24 (V): N 118.366 118.366 121.933 -3.567 RESID 24 (V): HA 3.652 3.652 3.842 -0.190 RESID 24 (V): C 177.109 177.109 178.037 -0.928 RESID 24 (V): CA 66.991 66.991 65.526 1.465 RESID 24 (V): CB 30.792 30.792 31.355 -0.563 RESID 24 (V): H 8.514 8.514 8.309 0.205 RESID 25 (A): N 121.150 121.150 121.572 -0.422 RESID 25 (A): HA 4.083 4.083 3.741 0.342 RESID 25 (A): C 178.345 178.345 179.469 -1.124 RESID 25 (A): CA 55.254 55.254 56.105 -0.850 RESID 25 (A): CB 17.728 17.728 18.534 -0.806 RESID 25 (A): H 8.864 8.864 8.354 0.510 RESID 26 (Y): N 118.180 118.180 119.808 -1.628 RESID 26 (Y): HA 4.290 4.290 4.412 -0.122 RESID 26 (Y): C 176.867 176.867 178.013 -1.146 RESID 26 (Y): CA 61.979 61.979 61.105 0.874 RESID 26 (Y): CB 38.526 38.526 37.635 0.891 RESID 26 (Y): H 8.686 8.686 8.382 0.304 RESID 27 (I): N 118.426 118.426 120.766 -2.340 RESID 27 (I): HA 3.595 3.595 3.996 -0.401 RESID 27 (I): C 177.922 177.922 178.011 -0.089 RESID 27 (I): CA 64.740 64.740 63.863 0.877 RESID 27 (I): CB 37.375 37.375 38.484 -1.109 RESID 27 (I): H 8.537 8.537 8.019 0.518 RESID 28 (A): N 121.944 121.944 121.691 0.253 RESID 28 (A): HA 4.013 4.013 3.654 0.359 RESID 28 (A): C 178.779 178.779 179.195 -0.416 RESID 28 (A): CA 55.299 55.299 53.926 1.373 RESID 28 (A): CB 17.974 17.974 18.396 -0.422 RESID 28 (A): H 8.920 8.920 7.956 0.964 RESID 29 (F): N 117.662 117.662 120.994 -3.332 RESID 29 (F): HA 4.347 4.347 4.000 0.347 RESID 29 (F): C 177.543 177.543 177.300 0.243 RESID 29 (F): CA 61.206 61.206 61.116 0.090 RESID 29 (F): CB 39.066 39.066 37.972 1.094 RESID 29 (F): H 8.868 8.868 8.572 0.296 RESID 30 (K): N 118.519 118.519 119.927 -1.408 RESID 30 (K): HA 3.994 3.994 4.157 -0.163 RESID 30 (K): C 179.148 179.148 178.167 0.981 RESID 30 (K): CA 57.831 57.831 58.382 -0.551 RESID 30 (K): CB 31.119 31.119 32.685 -1.566 RESID 30 (K): H 8.437 8.437 7.908 0.529 RESID 31 (R): N 118.783 118.783 119.350 -0.567 RESID 31 (R): HA 4.265 4.265 3.669 0.596 RESID 31 (R): C 178.041 178.041 177.817 0.224 RESID 31 (R): CA 57.623 57.623 58.850 -1.227 RESID 31 (R): CB 29.828 29.828 30.050 -0.222 RESID 31 (R): H 8.311 8.311 7.598 0.713 RESID 32 (W): N 121.389 121.389 120.983 0.406 RESID 32 (W): HA 4.515 4.515 4.176 0.339 RESID 32 (W): C 176.935 176.935 178.578 -1.643 RESID 32 (W): CA 59.427 59.427 60.602 -1.175 RESID 32 (W): CB 28.903 28.903 28.867 0.035 RESID 32 (W): H 8.579 8.579 7.808 0.771 RESID 33 (N): N 117.319 117.319 113.995 3.324 RESID 33 (N): HA 4.518 4.518 4.737 -0.219 RESID 33 (N): C 175.770 175.770 176.669 -0.899 RESID 33 (N): CA 54.119 54.119 54.738 -0.619 RESID 33 (N): CB 38.987 38.987 38.390 0.597 RESID 33 (N): H 8.313 8.313 8.385 -0.072 RESID 34 (S): N 114.896 114.896 116.335 -1.439 RESID 34 (S): HA 4.481 4.481 4.193 0.288 RESID 34 (S): C 174.852 174.852 176.474 -1.622 RESID 34 (S): CA 59.319 59.319 61.381 -2.062 RESID 34 (S): CB 63.433 63.433 63.049 0.384 RESID 34 (S): H 7.952 7.952 7.357 0.595 RESID 35 (S): N 117.172 117.172 116.938 0.234 RESID 35 (S): HA 4.518 4.518 4.307 0.211 RESID 35 (S): C 174.485 174.485 175.839 -1.354 RESID 35 (S): CA 58.833 58.833 60.945 -2.112 RESID 35 (S): CB 63.445 63.445 62.975 0.470 RESID 35 (S): H 8.094 8.094 8.431 -0.337 RESID 36 (K): N 122.146 122.146 120.501 1.645 RESID 36 (K): HA 4.374 4.374 4.106 0.268 RESID 36 (K): C 176.339 176.339 176.239 0.100 RESID 36 (K): CA 56.197 56.197 58.391 -2.194 RESID 36 (K): CB 32.357 32.357 32.952 -0.595 RESID 36 (K): H 8.011 8.011 7.667 0.344 RESID 37 (Q): N 120.055 120.055 117.516 2.539 RESID 37 (Q): HA 4.418 4.418 3.914 0.504 RESID 37 (Q): C 175.424 175.424 174.954 0.470 RESID 37 (Q): CA 55.646 55.646 56.983 -1.337 RESID 37 (Q): CB 29.129 29.129 28.574 0.555 RESID 37 (Q): H 8.177 8.177 7.593 0.584 RESID 38 (N): N 119.734 119.734 116.300 3.434 RESID 38 (N): HA 4.808 4.808 4.372 0.436 RESID 38 (N): C 174.550 174.550 173.808 0.742 RESID 38 (N): CA 53.040 53.040 53.696 -0.656 RESID 38 (N): H 8.379 8.379 8.632 -0.253 RESID 39 (K): N 121.900 121.900 119.961 1.939 RESID 39 (K): HA 4.450 4.450 4.266 0.184 RESID 39 (K): CA 56.131 56.131 56.414 -0.283 RESID 39 (K): CB 32.775 32.775 33.222 -0.447 RESID 39 (K): H 8.220 8.220 8.038 0.182 RESID 40 (Q): N 126.738 126.738 119.813 6.925 RESID 40 (Q): HA 4.287 4.287 4.382 -0.095 RESID 40 (Q): CA 57.168 57.168 55.906 1.262 RESID 40 (Q): CB 30.260 30.260 29.140 1.119 RESID 40 (Q): H 8.004 8.004 8.289 -0.285 N HA C CA CB H RESID 3 (G): -2.400 ----- 0.220 -0.182 ----- -0.251 RESID 4 (T): -5.161 0.193 0.916 -0.217 ----- -0.306 RESID 5 (T): 1.272 0.242 -0.293 -0.251 -0.208 0.550 RESID 6 (D): 3.116 0.356 0.734 0.392 0.325 0.068 RESID 7 (N): -3.318 0.104 -0.885 0.564 -0.542 -0.137 RESID 8 (L): 1.403 0.397 ----- -0.743 0.408 -0.250 RESID 9 (I): 2.009 -0.111 ----- 0.328 -3.031 0.665 RESID 10 (P): ----- 0.139 ----- -3.082 1.250 ----- RESID 11 (V): ----- -0.200 ----- 1.685 0.211 ----- RESID 12 (Y): -1.719 0.325 ----- -1.816 -1.472 0.549 RESID 13 (C): -2.691 0.276 -1.972 -3.485 15.160 0.921 RESID 14 (S): 2.038 0.019 -2.001 0.514 1.441 -0.262 RESID 15 (I): 0.064 -0.200 -1.211 0.064 -0.194 0.327 RESID 16 (L): -4.361 0.211 -0.585 -0.787 -0.394 -0.417 RESID 17 (A): -3.773 0.185 -1.074 -0.281 -0.576 0.199 RESID 18 (A): -1.963 0.190 -0.829 0.040 -0.131 0.165 RESID 19 (V): -1.962 -0.094 -1.237 1.103 0.049 0.442 RESID 20 (V): -0.431 0.150 -1.106 0.638 -0.773 0.064 RESID 21 (V): -1.415 -0.027 -0.863 0.174 -0.283 0.442 RESID 22 (G): -2.410 ----- -3.012 -2.038 ----- -0.040 RESID 23 (L): 1.972 0.241 0.177 1.212 ----- 0.565 RESID 24 (V): -3.567 -0.190 -0.928 1.465 -0.563 0.205 RESID 25 (A): -0.422 0.342 -1.124 -0.850 -0.806 0.510 RESID 26 (Y): -1.628 -0.122 -1.146 0.874 0.891 0.304 RESID 27 (I): -2.340 -0.401 -0.089 0.877 -1.109 0.518 RESID 28 (A): 0.253 0.359 -0.416 1.373 -0.422 0.964 RESID 29 (F): -3.332 0.347 0.243 0.090 1.094 0.296 RESID 30 (K): -1.408 -0.163 0.981 -0.551 -1.566 0.529 RESID 31 (R): -0.567 0.596 0.224 -1.227 -0.222 0.713 RESID 32 (W): 0.406 0.339 -1.643 -1.175 0.035 0.771 RESID 33 (N): 3.324 -0.219 -0.899 -0.619 0.597 -0.072 RESID 34 (S): -1.439 0.288 -1.622 -2.062 0.384 0.595 RESID 35 (S): 0.234 0.211 -1.354 -2.112 0.470 -0.337 RESID 36 (K): 1.645 0.268 0.100 -2.194 -0.595 0.344 RESID 37 (Q): 2.539 0.504 0.470 -1.337 0.555 0.584 RESID 38 (N): 3.434 0.436 0.742 -0.656 ----- -0.253 RESID 39 (K): 1.939 0.184 ----- -0.283 -0.447 0.182 RESID 40 (Q): 6.925 -0.095 ----- 1.262 1.119 -0.285 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 37 Average Difference: 0.284 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 41 Average Difference: -0.147 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 32 Average Difference: 0.575 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 39 Average Difference: 0.331 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 2.750 ppm Count: 34 Average Difference: -0.289 +/- 2.776 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 37 Average Difference: -0.252 +/- 0.384 ppm