For BMRB entry 25230: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.247 3.142 RESID 3 (M): N 122.082 122.082 120.503 1.579 RESID 3 (M): HA 4.412 4.412 4.616 -0.204 RESID 3 (M): C 176.544 176.544 176.280 0.264 RESID 3 (M): CA 54.967 54.967 55.230 -0.263 RESID 3 (M): CB 31.913 31.913 33.495 -1.582 RESID 3 (M): H 8.448 8.448 7.742 0.706 RESID 4 (G): N 110.366 110.366 108.032 2.334 RESID 4 (G): C 173.781 173.781 173.238 0.543 RESID 4 (G): CA 44.584 44.584 44.958 -0.374 RESID 4 (G): H 8.459 8.459 8.577 -0.118 RESID 5 (A): N 124.049 124.049 122.008 2.041 RESID 5 (A): HA 4.297 4.297 4.057 0.240 RESID 5 (A): C 177.465 177.465 175.573 1.892 RESID 5 (A): CA 51.884 51.884 52.646 -0.762 RESID 5 (A): CB 18.921 18.921 17.895 1.026 RESID 5 (A): H 8.253 8.253 8.408 -0.155 RESID 6 (A): N 123.132 123.132 117.720 5.412 RESID 6 (A): HA 4.281 4.281 4.495 -0.214 RESID 6 (A): C 177.249 177.249 175.872 1.377 RESID 6 (A): CA 51.851 51.851 51.940 -0.089 RESID 6 (A): CB 18.877 18.877 20.160 -1.283 RESID 6 (A): H 8.322 8.322 7.401 0.921 RESID 7 (A): N 123.675 123.675 121.778 1.897 RESID 7 (A): HA 4.263 4.263 4.439 -0.176 RESID 7 (A): C 177.348 177.348 177.452 -0.104 RESID 7 (A): CA 51.585 51.585 53.286 -1.701 RESID 7 (A): CB 18.799 18.799 19.214 -0.415 RESID 7 (A): H 8.231 8.231 8.738 -0.507 RESID 8 (L): N 121.187 121.187 113.160 8.027 RESID 8 (L): HA 4.389 4.389 4.747 -0.358 RESID 8 (L): C 177.090 177.090 175.337 1.753 RESID 8 (L): CA 54.534 54.534 54.330 0.204 RESID 8 (L): CB 42.732 42.732 43.767 -1.035 RESID 8 (L): H 8.104 8.104 7.291 0.813 RESID 9 (R): N 121.721 121.721 120.202 1.519 RESID 9 (R): HA 4.486 4.486 4.583 -0.097 RESID 9 (R): C 176.109 176.109 175.130 0.979 RESID 9 (R): CA 55.761 55.761 56.977 -1.216 RESID 9 (R): CB 30.679 30.679 31.881 -1.202 RESID 9 (R): H 8.797 8.797 8.734 0.063 RESID 10 (S): N 112.067 112.067 114.120 -2.053 RESID 10 (S): HA 4.265 4.265 4.337 -0.072 RESID 10 (S): C 178.260 178.260 173.821 4.439 RESID 10 (S): CA 55.374 55.374 57.053 -1.679 RESID 10 (S): CB 64.945 64.945 65.524 -0.579 RESID 10 (S): H 7.555 7.555 7.850 -0.295 RESID 11 (C): N 124.756 124.756 125.551 -0.795 RESID 11 (C): HA 4.198 4.198 4.310 -0.112 RESID 11 (C): CA 55.881 55.881 57.815 -1.933 RESID 11 (C): CB 30.802 30.802 26.782 4.020 RESID 11 (C): H 7.980 7.980 7.789 0.191 RESID 12 (P): HA 4.289 4.289 4.254 0.035 RESID 12 (P): C 176.179 176.179 176.173 0.006 RESID 12 (P): CA 63.891 63.891 64.734 -0.843 RESID 12 (P): CB 31.799 31.799 31.540 0.259 RESID 13 (M): N 119.495 119.495 117.970 1.525 RESID 13 (M): HA 4.258 4.258 4.303 -0.045 RESID 13 (M): C 176.255 176.255 176.953 -0.698 RESID 13 (M): CA 57.472 57.472 57.095 0.377 RESID 13 (M): CB 33.892 33.892 33.591 0.301 RESID 13 (M): H 8.777 8.777 7.897 0.880 RESID 14 (C): N 118.342 118.342 115.453 2.889 RESID 14 (C): HA 4.883 4.883 4.814 0.069 RESID 14 (C): C 176.154 176.154 174.763 1.391 RESID 14 (C): CA 58.426 58.426 57.290 1.136 RESID 14 (C): CB 31.194 31.194 28.175 3.019 RESID 14 (C): H 8.280 8.280 7.707 0.573 RESID 15 (Q): N 115.275 115.275 118.969 -3.694 RESID 15 (Q): HA 3.891 3.891 3.828 0.063 RESID 15 (Q): C 174.702 174.702 174.138 0.564 RESID 15 (Q): CA 57.446 57.446 57.040 0.406 RESID 15 (Q): CB 24.986 24.986 26.166 -1.180 RESID 15 (Q): H 7.680 7.680 8.120 -0.440 RESID 16 (K): N 123.016 123.016 120.515 2.501 RESID 16 (K): HA 3.885 3.885 4.370 -0.485 RESID 16 (K): C 175.463 175.463 175.291 0.172 RESID 16 (K): CA 56.823 56.823 54.813 2.010 RESID 16 (K): CB 32.909 32.909 34.393 -1.484 RESID 16 (K): H 8.187 8.187 7.311 0.876 RESID 17 (E): N 124.246 124.246 127.424 -3.178 RESID 17 (E): HA 3.852 3.852 4.028 -0.176 RESID 17 (E): CA 55.638 55.638 57.441 -1.802 RESID 17 (E): CB 30.122 30.122 29.366 0.756 RESID 17 (E): H 8.422 8.422 8.658 -0.236 RESID 18 (F): N 124.027 124.027 124.639 -0.612 RESID 18 (F): HA 4.660 4.660 4.346 0.314 RESID 18 (F): CA 54.443 54.443 58.331 -3.888 RESID 18 (F): CB 37.669 37.669 39.494 -1.825 RESID 18 (F): H 7.998 7.998 8.092 -0.094 RESID 19 (A): N 129.037 129.037 125.827 3.210 RESID 19 (A): HA 4.514 4.514 4.395 0.119 RESID 19 (A): C 176.379 176.379 175.991 0.388 RESID 19 (A): CA 50.459 50.459 51.185 -0.727 RESID 19 (A): CB 17.142 17.142 18.049 -0.907 RESID 19 (A): H 8.304 8.304 8.487 -0.183 RESID 20 (P): HA 4.300 4.300 4.465 -0.165 RESID 20 (P): C 176.955 176.955 176.280 0.675 RESID 20 (P): CA 64.247 64.247 62.772 1.475 RESID 20 (P): CB 31.452 31.452 32.737 -1.285 RESID 21 (R): N 111.617 111.617 112.602 -0.985 RESID 21 (R): HA 4.163 4.163 3.995 0.168 RESID 21 (R): C 176.779 176.779 175.483 1.296 RESID 21 (R): CA 55.705 55.705 57.159 -1.454 RESID 21 (R): CB 28.626 28.626 28.014 0.612 RESID 21 (R): H 7.599 7.599 8.516 -0.917 RESID 22 (L): N 121.114 121.114 115.304 5.810 RESID 22 (L): HA 4.319 4.319 4.596 -0.277 RESID 22 (L): C 177.933 177.933 176.404 1.529 RESID 22 (L): CA 55.270 55.270 54.074 1.196 RESID 22 (L): CB 41.182 41.182 42.839 -1.657 RESID 22 (L): H 7.512 7.512 7.734 -0.222 RESID 23 (T): N 114.258 114.258 105.819 8.439 RESID 23 (T): HA 4.360 4.360 4.566 -0.205 RESID 23 (T): C 175.139 175.139 175.125 0.014 RESID 23 (T): CA 59.968 59.968 59.316 0.652 RESID 23 (T): CB 70.887 70.887 71.410 -0.523 RESID 23 (T): H 9.058 9.058 7.773 1.285 RESID 24 (Q): N 120.754 120.754 120.008 0.746 RESID 24 (Q): HA 3.713 3.713 4.034 -0.321 RESID 24 (Q): C 177.591 177.591 178.310 -0.719 RESID 24 (Q): CA 58.284 58.284 59.845 -1.561 RESID 24 (Q): CB 28.206 28.206 28.261 -0.055 RESID 24 (Q): H 8.835 8.835 8.891 -0.056 RESID 25 (L): N 118.814 118.814 119.630 -0.816 RESID 25 (L): HA 4.142 4.142 4.132 0.010 RESID 25 (L): C 178.984 178.984 178.046 0.938 RESID 25 (L): CA 57.811 57.811 57.733 0.078 RESID 25 (L): CB 41.439 41.439 41.655 -0.216 RESID 25 (L): H 7.899 7.899 8.042 -0.143 RESID 26 (D): N 120.208 120.208 119.948 0.260 RESID 26 (D): HA 4.211 4.211 4.298 -0.087 RESID 26 (D): C 179.490 179.490 178.469 1.021 RESID 26 (D): CA 56.819 56.819 58.014 -1.195 RESID 26 (D): CB 41.224 41.224 40.847 0.377 RESID 26 (D): H 7.553 7.553 7.424 0.129 RESID 27 (V): N 123.015 123.015 118.985 4.030 RESID 27 (V): HA 2.807 2.807 2.696 0.111 RESID 27 (V): C 177.068 177.068 177.818 -0.750 RESID 27 (V): CA 66.385 66.385 66.797 -0.412 RESID 27 (V): CB 30.940 30.940 31.381 -0.441 RESID 27 (V): H 7.880 7.880 7.505 0.375 RESID 28 (D): N 120.893 120.893 119.561 1.332 RESID 28 (D): HA 4.036 4.036 4.389 -0.353 RESID 28 (D): C 177.819 177.819 179.196 -1.377 RESID 28 (D): CA 57.496 57.496 57.287 0.209 RESID 28 (D): CB 39.560 39.560 39.954 -0.394 RESID 28 (D): H 8.369 8.369 7.805 0.564 RESID 29 (S): N 112.819 112.819 116.021 -3.202 RESID 29 (S): C 177.067 177.067 176.672 0.395 RESID 29 (S): CB 62.305 62.305 63.282 -0.977 RESID 29 (S): H 7.894 7.894 8.387 -0.493 RESID 30 (H): N 120.983 120.983 121.758 -0.775 RESID 30 (H): HA 4.037 4.037 4.499 -0.462 RESID 30 (H): C 177.079 177.079 177.691 -0.612 RESID 30 (H): CA 60.141 60.141 59.294 0.847 RESID 30 (H): CB 27.086 27.086 30.311 -3.225 RESID 30 (H): H 7.619 7.619 7.760 -0.141 RESID 31 (L): N 118.614 118.614 120.192 -1.578 RESID 31 (L): HA 3.728 3.728 4.205 -0.477 RESID 31 (L): C 178.111 178.111 179.311 -1.200 RESID 31 (L): CA 57.531 57.531 58.017 -0.486 RESID 31 (L): CB 41.663 41.663 41.875 -0.212 RESID 31 (L): H 8.657 8.657 8.674 -0.017 RESID 32 (A): N 119.459 119.459 121.708 -2.249 RESID 32 (A): HA 3.767 3.767 4.105 -0.338 RESID 32 (A): C 178.082 178.082 179.318 -1.236 RESID 32 (A): CA 54.601 54.601 55.381 -0.780 RESID 32 (A): CB 17.854 17.854 18.278 -0.424 RESID 32 (A): H 8.296 8.296 8.430 -0.134 RESID 33 (Q): N 117.648 117.648 116.959 0.689 RESID 33 (Q): HA 3.878 3.878 4.016 -0.138 RESID 33 (Q): C 178.653 178.653 177.696 0.957 RESID 33 (Q): CA 58.477 58.477 58.555 -0.078 RESID 33 (Q): CB 27.623 27.623 28.354 -0.731 RESID 33 (Q): H 7.537 7.537 7.778 -0.241 RESID 34 (C): N 119.676 119.676 119.643 0.033 RESID 34 (C): HA 3.848 3.848 4.233 -0.385 RESID 34 (C): C 178.744 178.744 176.862 1.882 RESID 34 (C): CA 65.538 65.538 63.113 2.425 RESID 34 (C): CB 26.753 26.753 26.248 0.505 RESID 34 (C): H 8.265 8.265 8.661 -0.396 RESID 35 (L): N 122.036 122.036 122.589 -0.553 RESID 35 (L): HA 4.238 4.238 4.042 0.196 RESID 35 (L): C 179.090 179.090 178.426 0.664 RESID 35 (L): CA 57.022 57.022 57.874 -0.852 RESID 35 (L): CB 41.168 41.168 42.070 -0.902 RESID 35 (L): H 8.764 8.764 7.969 0.795 RESID 36 (A): N 121.371 121.371 120.571 0.800 RESID 36 (A): HA 3.896 3.896 4.026 -0.130 RESID 36 (A): C 179.254 179.254 178.867 0.387 RESID 36 (A): CA 54.240 54.240 54.847 -0.607 RESID 36 (A): CB 18.519 18.519 18.532 -0.013 RESID 36 (A): H 8.169 8.169 7.752 0.417 RESID 37 (E): N 114.105 114.105 117.773 -3.668 RESID 37 (E): HA 4.208 4.208 4.259 -0.051 RESID 37 (E): C 176.714 176.714 177.514 -0.800 RESID 37 (E): CA 55.830 55.830 57.205 -1.375 RESID 37 (E): CB 29.922 29.922 29.785 0.137 RESID 37 (E): H 7.374 7.374 7.845 -0.471 RESID 38 (S): N 115.555 115.555 114.955 0.600 RESID 38 (S): HA 4.423 4.423 4.331 0.092 RESID 38 (S): C 176.119 176.119 174.852 1.267 RESID 38 (S): CA 58.229 58.229 58.947 -0.718 RESID 38 (S): CB 63.245 63.245 64.432 -1.187 RESID 38 (S): H 7.486 7.486 8.247 -0.761 RESID 39 (T): N 120.165 120.165 110.411 9.754 RESID 39 (T): HA 4.148 4.148 4.411 -0.263 RESID 39 (T): C 174.936 174.936 174.784 0.152 RESID 39 (T): CA 63.523 63.523 62.270 1.253 RESID 39 (T): CB 68.170 68.170 69.445 -1.275 RESID 39 (T): H 8.894 8.894 8.236 0.658 RESID 40 (E): N 119.436 119.436 122.763 -3.327 RESID 40 (E): HA 4.471 4.471 4.555 -0.084 RESID 40 (E): C 175.888 175.888 175.453 0.435 RESID 40 (E): CA 54.035 54.035 56.106 -2.071 RESID 40 (E): CB 31.340 31.340 31.020 0.320 RESID 40 (E): H 7.962 7.962 8.151 -0.189 RESID 41 (D): N 122.486 122.486 125.775 -3.289 RESID 41 (D): HA 4.489 4.489 4.827 -0.338 RESID 41 (D): C 175.466 175.466 175.989 -0.523 RESID 41 (D): CA 54.124 54.124 54.164 -0.040 RESID 41 (D): CB 39.747 39.747 40.479 -0.732 RESID 41 (D): H 8.748 8.748 8.614 0.134 RESID 42 (V): N 120.843 120.843 119.120 1.723 RESID 42 (V): HA 4.307 4.307 4.326 -0.019 RESID 42 (V): C 174.810 174.810 176.136 -1.326 RESID 42 (V): CA 61.108 61.108 61.260 -0.152 RESID 42 (V): CB 34.251 34.251 32.813 1.438 RESID 42 (V): H 7.506 7.506 7.655 -0.149 RESID 43 (T): N 117.225 117.225 122.098 -4.873 RESID 43 (T): HA 4.310 4.310 4.513 -0.203 RESID 43 (T): C 172.690 172.690 174.109 -1.419 RESID 43 (T): CA 60.110 60.110 62.209 -2.099 RESID 43 (T): CB 70.453 70.453 68.477 1.976 RESID 43 (T): H 8.259 8.259 8.411 -0.152 N HA C CA CB H RESID 3 (M): 1.579 -0.204 0.264 -0.263 -1.582 0.706 RESID 4 (G): 2.334 ----- 0.543 -0.374 ----- -0.118 RESID 5 (A): 2.041 0.240 1.892 -0.762 1.026 -0.155 RESID 6 (A): 5.412 -0.214 1.377 -0.089 -1.283 0.921 RESID 7 (A): 1.897 -0.176 -0.104 -1.701 -0.415 -0.507 RESID 8 (L): 8.027 -0.358 1.753 0.204 -1.035 0.813 RESID 9 (R): 1.519 -0.097 0.979 -1.216 -1.202 0.063 RESID 10 (S): -2.053 -0.072 4.439 -1.679 -0.579 -0.295 RESID 11 (C): -0.795 -0.112 ----- -1.933 4.020 0.191 RESID 12 (P): ----- 0.035 0.006 -0.843 0.259 ----- RESID 13 (M): 1.525 -0.045 -0.698 0.377 0.301 0.880 RESID 14 (C): 2.889 0.069 1.391 1.136 3.019 0.573 RESID 15 (Q): -3.694 0.063 0.564 0.406 -1.180 -0.440 RESID 16 (K): 2.501 -0.485 0.172 2.010 -1.484 0.876 RESID 17 (E): -3.178 -0.176 ----- -1.802 0.756 -0.236 RESID 18 (F): -0.612 0.314 ----- -3.888 -1.825 -0.094 RESID 19 (A): 3.210 0.119 0.388 -0.727 -0.907 -0.183 RESID 20 (P): ----- -0.165 0.675 1.475 -1.285 ----- RESID 21 (R): -0.985 0.168 1.296 -1.454 0.612 -0.917 RESID 22 (L): 5.810 -0.277 1.529 1.196 -1.657 -0.222 RESID 23 (T): 8.439 -0.205 0.014 0.652 -0.523 1.285 RESID 24 (Q): 0.746 -0.321 -0.719 -1.561 -0.055 -0.056 RESID 25 (L): -0.816 0.010 0.938 0.078 -0.216 -0.143 RESID 26 (D): 0.260 -0.087 1.021 -1.195 0.377 0.129 RESID 27 (V): 4.030 0.111 -0.750 -0.412 -0.441 0.375 RESID 28 (D): 1.332 -0.353 -1.377 0.209 -0.394 0.564 RESID 29 (S): -3.202 ----- 0.395 ----- -0.977 -0.493 RESID 30 (H): -0.775 -0.462 -0.612 0.847 -3.225 -0.141 RESID 31 (L): -1.578 -0.477 -1.200 -0.486 -0.212 -0.017 RESID 32 (A): -2.249 -0.338 -1.236 -0.780 -0.424 -0.134 RESID 33 (Q): 0.689 -0.138 0.957 -0.078 -0.731 -0.241 RESID 34 (C): 0.033 -0.385 1.882 2.425 0.505 -0.396 RESID 35 (L): -0.553 0.196 0.664 -0.852 -0.902 0.795 RESID 36 (A): 0.800 -0.130 0.387 -0.607 -0.013 0.417 RESID 37 (E): -3.668 -0.051 -0.800 -1.375 0.137 -0.471 RESID 38 (S): 0.600 0.092 1.267 -0.718 -1.187 -0.761 RESID 39 (T): 9.754 -0.263 0.152 1.253 -1.275 0.658 RESID 40 (E): -3.327 -0.084 0.435 -2.071 0.320 -0.189 RESID 41 (D): -3.289 -0.338 -0.523 -0.040 -0.732 0.134 RESID 42 (V): 1.723 -0.019 -1.326 -0.152 1.438 -0.149 RESID 43 (T): -4.873 -0.203 -1.419 -2.099 1.976 -0.152 DATA CS_STAT_INFO N RMS: 3.474 ppm Count: 39 Average Difference: -0.808 +/- 3.422 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 41 Average Difference: 0.115 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 39 Average Difference: -0.455 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 40 Average Difference: 0.422 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 40 Average Difference: 0.275 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 39 Average Difference: -0.074 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 173.580 3.809 RESID 3 (M): N 122.082 122.082 122.528 -0.446 RESID 3 (M): HA 4.412 4.412 4.498 -0.086 RESID 3 (M): C 176.544 176.544 176.153 0.391 RESID 3 (M): CA 54.967 54.967 56.020 -1.053 RESID 3 (M): CB 31.913 31.913 32.352 -0.439 RESID 3 (M): H 8.448 8.448 8.575 -0.127 RESID 4 (G): N 110.366 110.366 111.917 -1.551 RESID 4 (G): C 173.781 173.781 173.183 0.598 RESID 4 (G): CA 44.584 44.584 45.753 -1.169 RESID 4 (G): H 8.459 8.459 8.684 -0.225 RESID 5 (A): N 124.049 124.049 121.674 2.375 RESID 5 (A): HA 4.297 4.297 4.540 -0.243 RESID 5 (A): C 177.465 177.465 175.067 2.398 RESID 5 (A): CA 51.884 51.884 51.219 0.665 RESID 5 (A): CB 18.921 18.921 19.258 -0.337 RESID 5 (A): H 8.253 8.253 8.198 0.055 RESID 6 (A): N 123.132 123.132 121.580 1.552 RESID 6 (A): HA 4.281 4.281 4.595 -0.314 RESID 6 (A): C 177.249 177.249 175.933 1.316 RESID 6 (A): CA 51.851 51.851 51.900 -0.049 RESID 6 (A): CB 18.877 18.877 20.060 -1.183 RESID 6 (A): H 8.322 8.322 7.576 0.746 RESID 7 (A): N 123.675 123.675 121.044 2.631 RESID 7 (A): HA 4.263 4.263 4.536 -0.273 RESID 7 (A): C 177.348 177.348 177.190 0.158 RESID 7 (A): CA 51.585 51.585 53.045 -1.460 RESID 7 (A): CB 18.799 18.799 19.518 -0.719 RESID 7 (A): H 8.231 8.231 8.426 -0.195 RESID 8 (L): N 121.187 121.187 116.308 4.879 RESID 8 (L): HA 4.389 4.389 4.723 -0.334 RESID 8 (L): C 177.090 177.090 175.938 1.152 RESID 8 (L): CA 54.534 54.534 54.429 0.105 RESID 8 (L): CB 42.732 42.732 43.742 -1.010 RESID 8 (L): H 8.104 8.104 7.415 0.689 RESID 9 (R): N 121.721 121.721 118.350 3.371 RESID 9 (R): HA 4.486 4.486 4.664 -0.178 RESID 9 (R): C 176.109 176.109 174.914 1.195 RESID 9 (R): CA 55.761 55.761 56.012 -0.251 RESID 9 (R): CB 30.679 30.679 30.922 -0.243 RESID 9 (R): H 8.797 8.797 8.622 0.175 RESID 10 (S): N 112.067 112.067 114.749 -2.682 RESID 10 (S): HA 4.265 4.265 4.193 0.072 RESID 10 (S): C 178.260 178.260 173.557 4.703 RESID 10 (S): CA 55.374 55.374 57.166 -1.792 RESID 10 (S): CB 64.945 64.945 65.416 -0.471 RESID 10 (S): H 7.555 7.555 7.639 -0.084 RESID 11 (C): N 124.756 124.756 125.435 -0.679 RESID 11 (C): HA 4.198 4.198 4.285 -0.087 RESID 11 (C): CA 55.881 55.881 57.340 -1.459 RESID 11 (C): CB 30.802 30.802 26.925 3.877 RESID 11 (C): H 7.980 7.980 7.531 0.449 RESID 12 (P): HA 4.289 4.289 4.197 0.092 RESID 12 (P): C 176.179 176.179 176.340 -0.161 RESID 12 (P): CA 63.891 63.891 64.354 -0.463 RESID 12 (P): CB 31.799 31.799 31.373 0.426 RESID 13 (M): N 119.495 119.495 118.225 1.270 RESID 13 (M): HA 4.258 4.258 4.415 -0.157 RESID 13 (M): C 176.255 176.255 176.686 -0.431 RESID 13 (M): CA 57.472 57.472 57.394 0.078 RESID 13 (M): CB 33.892 33.892 33.819 0.073 RESID 13 (M): H 8.777 8.777 7.785 0.992 RESID 14 (C): N 118.342 118.342 115.659 2.683 RESID 14 (C): HA 4.883 4.883 4.731 0.152 RESID 14 (C): C 176.154 176.154 174.591 1.563 RESID 14 (C): CA 58.426 58.426 57.128 1.298 RESID 14 (C): CB 31.194 31.194 28.237 2.957 RESID 14 (C): H 8.280 8.280 7.765 0.515 RESID 15 (Q): N 115.275 115.275 119.944 -4.669 RESID 15 (Q): HA 3.891 3.891 3.840 0.051 RESID 15 (Q): C 174.702 174.702 174.049 0.653 RESID 15 (Q): CA 57.446 57.446 56.683 0.763 RESID 15 (Q): CB 24.986 24.986 26.591 -1.605 RESID 15 (Q): H 7.680 7.680 8.085 -0.405 RESID 16 (K): N 123.016 123.016 121.405 1.611 RESID 16 (K): HA 3.885 3.885 4.386 -0.501 RESID 16 (K): C 175.463 175.463 175.449 0.014 RESID 16 (K): CA 56.823 56.823 54.882 1.941 RESID 16 (K): CB 32.909 32.909 33.940 -1.031 RESID 16 (K): H 8.187 8.187 7.392 0.795 RESID 17 (E): N 124.246 124.246 128.043 -3.797 RESID 17 (E): HA 3.852 3.852 4.002 -0.150 RESID 17 (E): CA 55.638 55.638 57.270 -1.633 RESID 17 (E): CB 30.122 30.122 29.191 0.931 RESID 17 (E): H 8.422 8.422 8.646 -0.224 RESID 18 (F): N 124.027 124.027 124.473 -0.446 RESID 18 (F): HA 4.660 4.660 4.297 0.363 RESID 18 (F): CA 54.443 54.443 57.972 -3.529 RESID 18 (F): CB 37.669 37.669 39.266 -1.597 RESID 18 (F): H 7.998 7.998 7.621 0.377 RESID 19 (A): N 129.037 129.037 125.470 3.567 RESID 19 (A): HA 4.514 4.514 4.359 0.155 RESID 19 (A): C 176.379 176.379 175.873 0.506 RESID 19 (A): CA 50.459 50.459 51.277 -0.818 RESID 19 (A): CB 17.142 17.142 18.026 -0.885 RESID 19 (A): H 8.304 8.304 8.578 -0.274 RESID 20 (P): HA 4.300 4.300 4.445 -0.145 RESID 20 (P): C 176.955 176.955 176.260 0.695 RESID 20 (P): CA 64.247 64.247 62.768 1.479 RESID 20 (P): CB 31.452 31.452 32.721 -1.269 RESID 21 (R): N 111.617 111.617 112.686 -1.069 RESID 21 (R): HA 4.163 4.163 3.945 0.218 RESID 21 (R): C 176.779 176.779 175.390 1.389 RESID 21 (R): CA 55.705 55.705 57.069 -1.364 RESID 21 (R): CB 28.626 28.626 27.843 0.783 RESID 21 (R): H 7.599 7.599 8.492 -0.893 RESID 22 (L): N 121.114 121.114 115.454 5.660 RESID 22 (L): HA 4.319 4.319 4.572 -0.253 RESID 22 (L): C 177.933 177.933 176.285 1.648 RESID 22 (L): CA 55.270 55.270 53.687 1.583 RESID 22 (L): CB 41.182 41.182 42.727 -1.545 RESID 22 (L): H 7.512 7.512 7.732 -0.220 RESID 23 (T): N 114.258 114.258 105.709 8.549 RESID 23 (T): HA 4.360 4.360 4.591 -0.231 RESID 23 (T): C 175.139 175.139 175.732 -0.593 RESID 23 (T): CA 59.968 59.968 59.408 0.560 RESID 23 (T): CB 70.887 70.887 71.562 -0.675 RESID 23 (T): H 9.058 9.058 7.629 1.429 RESID 24 (Q): N 120.754 120.754 121.091 -0.337 RESID 24 (Q): HA 3.713 3.713 3.915 -0.202 RESID 24 (Q): C 177.591 177.591 178.304 -0.713 RESID 24 (Q): CA 58.284 58.284 60.217 -1.933 RESID 24 (Q): CB 28.206 28.206 28.678 -0.472 RESID 24 (Q): H 8.835 8.835 8.997 -0.162 RESID 25 (L): N 118.814 118.814 118.199 0.615 RESID 25 (L): HA 4.142 4.142 4.171 -0.029 RESID 25 (L): C 178.984 178.984 178.249 0.735 RESID 25 (L): CA 57.811 57.811 57.501 0.310 RESID 25 (L): CB 41.439 41.439 41.419 0.020 RESID 25 (L): H 7.899 7.899 7.986 -0.087 RESID 26 (D): N 120.208 120.208 120.014 0.194 RESID 26 (D): HA 4.211 4.211 4.271 -0.060 RESID 26 (D): C 179.490 179.490 178.179 1.311 RESID 26 (D): CA 56.819 56.819 58.282 -1.463 RESID 26 (D): CB 41.224 41.224 40.730 0.494 RESID 26 (D): H 7.553 7.553 7.746 -0.193 RESID 27 (V): N 123.015 123.015 117.641 5.374 RESID 27 (V): HA 2.807 2.807 2.583 0.224 RESID 27 (V): C 177.068 177.068 177.611 -0.543 RESID 27 (V): CA 66.385 66.385 66.382 0.003 RESID 27 (V): CB 30.940 30.940 31.083 -0.143 RESID 27 (V): H 7.880 7.880 7.441 0.439 RESID 28 (D): N 120.893 120.893 120.159 0.734 RESID 28 (D): HA 4.036 4.036 4.497 -0.461 RESID 28 (D): C 177.819 177.819 178.964 -1.145 RESID 28 (D): CA 57.496 57.496 57.196 0.300 RESID 28 (D): CB 39.560 39.560 40.183 -0.623 RESID 28 (D): H 8.369 8.369 7.721 0.648 RESID 29 (S): N 112.819 112.819 116.491 -3.672 RESID 29 (S): C 177.067 177.067 176.174 0.893 RESID 29 (S): CB 62.305 62.305 63.271 -0.966 RESID 29 (S): H 7.894 7.894 8.229 -0.335 RESID 30 (H): N 120.983 120.983 121.105 -0.122 RESID 30 (H): HA 4.037 4.037 4.423 -0.386 RESID 30 (H): C 177.079 177.079 177.359 -0.280 RESID 30 (H): CA 60.141 60.141 59.242 0.899 RESID 30 (H): CB 27.086 27.086 30.184 -3.098 RESID 30 (H): H 7.619 7.619 7.609 0.010 RESID 31 (L): N 118.614 118.614 120.031 -1.417 RESID 31 (L): HA 3.728 3.728 4.175 -0.447 RESID 31 (L): C 178.111 178.111 179.174 -1.063 RESID 31 (L): CA 57.531 57.531 58.002 -0.471 RESID 31 (L): CB 41.663 41.663 41.848 -0.185 RESID 31 (L): H 8.657 8.657 8.183 0.474 RESID 32 (A): N 119.459 119.459 120.868 -1.409 RESID 32 (A): HA 3.767 3.767 4.096 -0.329 RESID 32 (A): C 178.082 178.082 179.645 -1.563 RESID 32 (A): CA 54.601 54.601 55.366 -0.765 RESID 32 (A): CB 17.854 17.854 18.183 -0.329 RESID 32 (A): H 8.296 8.296 8.176 0.120 RESID 33 (Q): N 117.648 117.648 118.126 -0.478 RESID 33 (Q): HA 3.878 3.878 4.031 -0.153 RESID 33 (Q): C 178.653 178.653 177.988 0.665 RESID 33 (Q): CA 58.477 58.477 58.605 -0.128 RESID 33 (Q): CB 27.623 27.623 28.364 -0.741 RESID 33 (Q): H 7.537 7.537 7.658 -0.121 RESID 34 (C): N 119.676 119.676 119.698 -0.022 RESID 34 (C): HA 3.848 3.848 4.118 -0.270 RESID 34 (C): C 178.744 178.744 177.306 1.438 RESID 34 (C): CA 65.538 65.538 63.506 2.032 RESID 34 (C): CB 26.753 26.753 26.477 0.276 RESID 34 (C): H 8.265 8.265 8.618 -0.353 RESID 35 (L): N 122.036 122.036 120.216 1.820 RESID 35 (L): HA 4.238 4.238 4.009 0.229 RESID 35 (L): C 179.090 179.090 179.573 -0.483 RESID 35 (L): CA 57.022 57.022 57.913 -0.891 RESID 35 (L): CB 41.168 41.168 41.841 -0.673 RESID 35 (L): H 8.764 8.764 7.725 1.039 RESID 36 (A): N 121.371 121.371 119.840 1.531 RESID 36 (A): HA 3.896 3.896 4.071 -0.175 RESID 36 (A): C 179.254 179.254 178.946 0.308 RESID 36 (A): CA 54.240 54.240 54.624 -0.384 RESID 36 (A): CB 18.519 18.519 18.524 -0.006 RESID 36 (A): H 8.169 8.169 7.967 0.202 RESID 37 (E): N 114.105 114.105 117.280 -3.175 RESID 37 (E): HA 4.208 4.208 4.383 -0.175 RESID 37 (E): C 176.714 176.714 177.158 -0.444 RESID 37 (E): CA 55.830 55.830 56.744 -0.914 RESID 37 (E): CB 29.922 29.922 30.555 -0.633 RESID 37 (E): H 7.374 7.374 8.140 -0.766 RESID 38 (S): N 115.555 115.555 113.347 2.208 RESID 38 (S): HA 4.423 4.423 4.602 -0.179 RESID 38 (S): C 176.119 176.119 174.112 2.007 RESID 38 (S): CA 58.229 58.229 56.798 1.431 RESID 38 (S): CB 63.245 63.245 64.245 -1.000 RESID 38 (S): H 7.486 7.486 7.864 -0.378 RESID 39 (T): N 120.165 120.165 115.368 4.797 RESID 39 (T): HA 4.148 4.148 4.643 -0.495 RESID 39 (T): C 174.936 174.936 175.145 -0.209 RESID 39 (T): CA 63.523 63.523 61.960 1.563 RESID 39 (T): CB 68.170 68.170 68.747 -0.577 RESID 39 (T): H 8.894 8.894 8.374 0.520 RESID 40 (E): N 119.436 119.436 121.633 -2.197 RESID 40 (E): HA 4.471 4.471 4.225 0.246 RESID 40 (E): C 175.888 175.888 175.732 0.156 RESID 40 (E): CA 54.035 54.035 57.422 -3.387 RESID 40 (E): CB 31.340 31.340 29.884 1.456 RESID 40 (E): H 7.962 7.962 7.806 0.156 RESID 41 (D): N 122.486 122.486 116.978 5.508 RESID 41 (D): HA 4.489 4.489 4.431 0.058 RESID 41 (D): C 175.466 175.466 174.625 0.841 RESID 41 (D): CA 54.124 54.124 54.439 -0.315 RESID 41 (D): CB 39.747 39.747 39.706 0.041 RESID 41 (D): H 8.748 8.748 8.449 0.299 RESID 42 (V): N 120.843 120.843 117.764 3.079 RESID 42 (V): HA 4.307 4.307 4.127 0.180 RESID 42 (V): C 174.810 174.810 176.551 -1.741 RESID 42 (V): CA 61.108 61.108 63.026 -1.917 RESID 42 (V): CB 34.251 34.251 32.322 1.929 RESID 42 (V): H 7.506 7.506 8.115 -0.609 RESID 43 (T): N 117.225 117.225 120.014 -2.789 RESID 43 (T): HA 4.310 4.310 4.479 -0.169 RESID 43 (T): C 172.690 172.690 173.767 -1.077 RESID 43 (T): CA 60.110 60.110 61.619 -1.509 RESID 43 (T): CB 70.453 70.453 69.925 0.528 RESID 43 (T): H 8.259 8.259 8.220 0.039 N HA C CA CB H RESID 3 (M): -0.446 -0.086 0.391 -1.053 -0.439 -0.127 RESID 4 (G): -1.551 ----- 0.598 -1.169 ----- -0.225 RESID 5 (A): 2.375 -0.243 2.398 0.665 -0.337 0.055 RESID 6 (A): 1.552 -0.314 1.316 -0.049 -1.183 0.746 RESID 7 (A): 2.631 -0.273 0.158 -1.460 -0.719 -0.195 RESID 8 (L): 4.879 -0.334 1.152 0.105 -1.010 0.689 RESID 9 (R): 3.371 -0.178 1.195 -0.251 -0.243 0.175 RESID 10 (S): -2.682 0.072 4.703 -1.792 -0.471 -0.084 RESID 11 (C): -0.679 -0.087 ----- -1.459 3.877 0.449 RESID 12 (P): ----- 0.092 -0.161 -0.463 0.426 ----- RESID 13 (M): 1.270 -0.157 -0.431 0.078 0.073 0.992 RESID 14 (C): 2.683 0.152 1.563 1.298 2.957 0.515 RESID 15 (Q): -4.669 0.051 0.653 0.763 -1.605 -0.405 RESID 16 (K): 1.611 -0.501 0.014 1.941 -1.031 0.795 RESID 17 (E): -3.797 -0.150 ----- -1.633 0.931 -0.224 RESID 18 (F): -0.446 0.363 ----- -3.529 -1.597 0.377 RESID 19 (A): 3.567 0.155 0.506 -0.818 -0.885 -0.274 RESID 20 (P): ----- -0.145 0.695 1.479 -1.269 ----- RESID 21 (R): -1.069 0.218 1.389 -1.364 0.783 -0.893 RESID 22 (L): 5.660 -0.253 1.648 1.583 -1.545 -0.220 RESID 23 (T): 8.549 -0.231 -0.593 0.560 -0.675 1.429 RESID 24 (Q): -0.337 -0.202 -0.713 -1.933 -0.472 -0.162 RESID 25 (L): 0.615 -0.029 0.735 0.310 0.020 -0.087 RESID 26 (D): 0.194 -0.060 1.311 -1.463 0.494 -0.193 RESID 27 (V): 5.374 0.224 -0.543 0.003 -0.143 0.439 RESID 28 (D): 0.734 -0.461 -1.145 0.300 -0.623 0.648 RESID 29 (S): -3.672 ----- 0.893 ----- -0.966 -0.335 RESID 30 (H): -0.122 -0.386 -0.280 0.899 -3.098 0.010 RESID 31 (L): -1.417 -0.447 -1.063 -0.471 -0.185 0.474 RESID 32 (A): -1.409 -0.329 -1.563 -0.765 -0.329 0.120 RESID 33 (Q): -0.478 -0.153 0.665 -0.128 -0.741 -0.121 RESID 34 (C): -0.022 -0.270 1.438 2.032 0.276 -0.353 RESID 35 (L): 1.820 0.229 -0.483 -0.891 -0.673 1.039 RESID 36 (A): 1.531 -0.175 0.308 -0.384 -0.006 0.202 RESID 37 (E): -3.175 -0.175 -0.444 -0.914 -0.633 -0.766 RESID 38 (S): 2.208 -0.179 2.007 1.431 -1.000 -0.378 RESID 39 (T): 4.797 -0.495 -0.209 1.563 -0.577 0.520 RESID 40 (E): -2.197 0.246 0.156 -3.387 1.456 0.156 RESID 41 (D): 5.508 0.058 0.841 -0.315 0.041 0.299 RESID 42 (V): 3.079 0.180 -1.741 -1.917 1.929 -0.609 RESID 43 (T): -2.789 -0.169 -1.077 -1.509 0.528 0.039 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 39 Average Difference: -0.847 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 41 Average Difference: 0.108 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.406 ppm Count: 39 Average Difference: -0.515 +/- 1.325 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 40 Average Difference: 0.353 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 40 Average Difference: 0.217 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 39 Average Difference: -0.116 +/- 0.509 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.400 2.989 RESID 3 (M): N 122.082 122.082 118.691 3.391 RESID 3 (M): HA 4.412 4.412 4.932 -0.520 RESID 3 (M): C 176.544 176.544 175.529 1.015 RESID 3 (M): CA 54.967 54.967 55.204 -0.237 RESID 3 (M): CB 31.913 31.913 34.501 -2.588 RESID 3 (M): H 8.448 8.448 8.394 0.054 RESID 4 (G): N 110.366 110.366 108.904 1.462 RESID 4 (G): C 173.781 173.781 173.913 -0.132 RESID 4 (G): CA 44.584 44.584 45.422 -0.838 RESID 4 (G): H 8.459 8.459 8.631 -0.172 RESID 5 (A): N 124.049 124.049 121.522 2.527 RESID 5 (A): HA 4.297 4.297 4.424 -0.127 RESID 5 (A): C 177.465 177.465 175.512 1.953 RESID 5 (A): CA 51.884 51.884 51.425 0.459 RESID 5 (A): CB 18.921 18.921 19.308 -0.387 RESID 5 (A): H 8.253 8.253 8.356 -0.103 RESID 6 (A): N 123.132 123.132 120.597 2.535 RESID 6 (A): HA 4.281 4.281 4.829 -0.548 RESID 6 (A): C 177.249 177.249 176.177 1.072 RESID 6 (A): CA 51.851 51.851 51.754 0.097 RESID 6 (A): CB 18.877 18.877 20.149 -1.272 RESID 6 (A): H 8.322 8.322 7.314 1.008 RESID 7 (A): N 123.675 123.675 120.522 3.153 RESID 7 (A): HA 4.263 4.263 4.507 -0.244 RESID 7 (A): C 177.348 177.348 177.631 -0.283 RESID 7 (A): CA 51.585 51.585 53.243 -1.659 RESID 7 (A): CB 18.799 18.799 19.268 -0.469 RESID 7 (A): H 8.231 8.231 8.626 -0.395 RESID 8 (L): N 121.187 121.187 113.184 8.003 RESID 8 (L): HA 4.389 4.389 4.820 -0.431 RESID 8 (L): C 177.090 177.090 175.455 1.635 RESID 8 (L): CA 54.534 54.534 54.258 0.276 RESID 8 (L): CB 42.732 42.732 43.720 -0.988 RESID 8 (L): H 8.104 8.104 7.393 0.711 RESID 9 (R): N 121.721 121.721 118.546 3.175 RESID 9 (R): HA 4.486 4.486 4.664 -0.178 RESID 9 (R): C 176.109 176.109 175.288 0.821 RESID 9 (R): CA 55.761 55.761 56.410 -0.649 RESID 9 (R): CB 30.679 30.679 31.609 -0.930 RESID 9 (R): H 8.797 8.797 8.729 0.068 RESID 10 (S): N 112.067 112.067 113.681 -1.614 RESID 10 (S): HA 4.265 4.265 4.384 -0.119 RESID 10 (S): C 178.260 178.260 173.854 4.406 RESID 10 (S): CA 55.374 55.374 56.822 -1.448 RESID 10 (S): CB 64.945 64.945 65.530 -0.585 RESID 10 (S): H 7.555 7.555 7.778 -0.223 RESID 11 (C): N 124.756 124.756 125.455 -0.699 RESID 11 (C): HA 4.198 4.198 4.367 -0.169 RESID 11 (C): CA 55.881 55.881 57.507 -1.626 RESID 11 (C): CB 30.802 30.802 27.106 3.696 RESID 11 (C): H 7.980 7.980 7.737 0.243 RESID 12 (P): HA 4.289 4.289 4.249 0.040 RESID 12 (P): C 176.179 176.179 176.230 -0.051 RESID 12 (P): CA 63.891 63.891 64.665 -0.774 RESID 12 (P): CB 31.799 31.799 31.518 0.281 RESID 13 (M): N 119.495 119.495 117.616 1.879 RESID 13 (M): HA 4.258 4.258 4.248 0.010 RESID 13 (M): C 176.255 176.255 176.820 -0.565 RESID 13 (M): CA 57.472 57.472 57.529 -0.057 RESID 13 (M): CB 33.892 33.892 33.553 0.338 RESID 13 (M): H 8.777 8.777 7.758 1.019 RESID 14 (C): N 118.342 118.342 115.626 2.716 RESID 14 (C): HA 4.883 4.883 4.807 0.076 RESID 14 (C): C 176.154 176.154 174.739 1.415 RESID 14 (C): CA 58.426 58.426 57.080 1.346 RESID 14 (C): CB 31.194 31.194 28.202 2.992 RESID 14 (C): H 8.280 8.280 7.770 0.510 RESID 15 (Q): N 115.275 115.275 119.143 -3.868 RESID 15 (Q): HA 3.891 3.891 3.835 0.056 RESID 15 (Q): C 174.702 174.702 174.178 0.524 RESID 15 (Q): CA 57.446 57.446 57.039 0.407 RESID 15 (Q): CB 24.986 24.986 26.309 -1.323 RESID 15 (Q): H 7.680 7.680 8.106 -0.426 RESID 16 (K): N 123.016 123.016 121.091 1.925 RESID 16 (K): HA 3.885 3.885 4.353 -0.468 RESID 16 (K): C 175.463 175.463 175.382 0.081 RESID 16 (K): CA 56.823 56.823 54.845 1.978 RESID 16 (K): CB 32.909 32.909 34.114 -1.205 RESID 16 (K): H 8.187 8.187 7.394 0.793 RESID 17 (E): N 124.246 124.246 127.833 -3.587 RESID 17 (E): HA 3.852 3.852 4.018 -0.166 RESID 17 (E): CA 55.638 55.638 57.278 -1.640 RESID 17 (E): CB 30.122 30.122 29.335 0.787 RESID 17 (E): H 8.422 8.422 8.646 -0.224 RESID 18 (F): N 124.027 124.027 124.398 -0.371 RESID 18 (F): HA 4.660 4.660 4.353 0.307 RESID 18 (F): CA 54.443 54.443 58.016 -3.573 RESID 18 (F): CB 37.669 37.669 39.578 -1.909 RESID 18 (F): H 7.998 7.998 7.872 0.126 RESID 19 (A): N 129.037 129.037 125.714 3.323 RESID 19 (A): HA 4.514 4.514 4.387 0.127 RESID 19 (A): C 176.379 176.379 176.052 0.327 RESID 19 (A): CA 50.459 50.459 51.118 -0.659 RESID 19 (A): CB 17.142 17.142 18.107 -0.965 RESID 19 (A): H 8.304 8.304 8.393 -0.089 RESID 20 (P): HA 4.300 4.300 4.367 -0.067 RESID 20 (P): C 176.955 176.955 176.679 0.276 RESID 20 (P): CA 64.247 64.247 62.965 1.282 RESID 20 (P): CB 31.452 31.452 32.438 -0.987 RESID 21 (R): N 111.617 111.617 115.331 -3.714 RESID 21 (R): HA 4.163 4.163 3.926 0.237 RESID 21 (R): C 176.779 176.779 175.024 1.755 RESID 21 (R): CA 55.705 55.705 57.265 -1.560 RESID 21 (R): CB 28.626 28.626 27.445 1.181 RESID 21 (R): H 7.599 7.599 8.391 -0.792 RESID 22 (L): N 121.114 121.114 115.791 5.323 RESID 22 (L): HA 4.319 4.319 4.593 -0.274 RESID 22 (L): C 177.933 177.933 176.374 1.559 RESID 22 (L): CA 55.270 55.270 54.114 1.156 RESID 22 (L): CB 41.182 41.182 42.708 -1.526 RESID 22 (L): H 7.512 7.512 7.710 -0.198 RESID 23 (T): N 114.258 114.258 105.542 8.716 RESID 23 (T): HA 4.360 4.360 4.565 -0.205 RESID 23 (T): C 175.139 175.139 175.344 -0.205 RESID 23 (T): CA 59.968 59.968 59.616 0.352 RESID 23 (T): CB 70.887 70.887 71.684 -0.798 RESID 23 (T): H 9.058 9.058 7.690 1.368 RESID 24 (Q): N 120.754 120.754 122.211 -1.457 RESID 24 (Q): HA 3.713 3.713 3.931 -0.218 RESID 24 (Q): C 177.591 177.591 177.007 0.584 RESID 24 (Q): CA 58.284 58.284 59.791 -1.507 RESID 24 (Q): CB 28.206 28.206 28.109 0.097 RESID 24 (Q): H 8.835 8.835 8.991 -0.156 RESID 25 (L): N 118.814 118.814 118.381 0.433 RESID 25 (L): HA 4.142 4.142 4.101 0.041 RESID 25 (L): C 178.984 178.984 178.109 0.875 RESID 25 (L): CA 57.811 57.811 57.843 -0.032 RESID 25 (L): CB 41.439 41.439 41.645 -0.206 RESID 25 (L): H 7.899 7.899 7.881 0.018 RESID 26 (D): N 120.208 120.208 119.848 0.360 RESID 26 (D): HA 4.211 4.211 4.313 -0.102 RESID 26 (D): C 179.490 179.490 178.742 0.748 RESID 26 (D): CA 56.819 56.819 57.476 -0.657 RESID 26 (D): CB 41.224 41.224 40.674 0.550 RESID 26 (D): H 7.553 7.553 7.519 0.034 RESID 27 (V): N 123.015 123.015 118.923 4.092 RESID 27 (V): HA 2.807 2.807 2.812 -0.005 RESID 27 (V): C 177.068 177.068 177.692 -0.624 RESID 27 (V): CA 66.385 66.385 66.432 -0.047 RESID 27 (V): CB 30.940 30.940 31.264 -0.324 RESID 27 (V): H 7.880 7.880 7.493 0.387 RESID 28 (D): N 120.893 120.893 120.988 -0.095 RESID 28 (D): HA 4.036 4.036 4.351 -0.315 RESID 28 (D): C 177.819 177.819 179.116 -1.297 RESID 28 (D): CA 57.496 57.496 57.535 -0.039 RESID 28 (D): CB 39.560 39.560 39.833 -0.273 RESID 28 (D): H 8.369 8.369 8.191 0.178 RESID 29 (S): N 112.819 112.819 114.599 -1.780 RESID 29 (S): C 177.067 177.067 176.460 0.607 RESID 29 (S): CB 62.305 62.305 63.077 -0.772 RESID 29 (S): H 7.894 7.894 8.587 -0.693 RESID 30 (H): N 120.983 120.983 122.066 -1.083 RESID 30 (H): HA 4.037 4.037 4.633 -0.596 RESID 30 (H): C 177.079 177.079 177.767 -0.688 RESID 30 (H): CA 60.141 60.141 59.056 1.085 RESID 30 (H): CB 27.086 27.086 30.000 -2.914 RESID 30 (H): H 7.619 7.619 7.501 0.118 RESID 31 (L): N 118.614 118.614 119.695 -1.081 RESID 31 (L): HA 3.728 3.728 4.165 -0.437 RESID 31 (L): C 178.111 178.111 179.404 -1.293 RESID 31 (L): CA 57.531 57.531 57.972 -0.441 RESID 31 (L): CB 41.663 41.663 41.769 -0.106 RESID 31 (L): H 8.657 8.657 8.790 -0.133 RESID 32 (A): N 119.459 119.459 121.649 -2.190 RESID 32 (A): HA 3.767 3.767 4.105 -0.338 RESID 32 (A): C 178.082 178.082 179.264 -1.182 RESID 32 (A): CA 54.601 54.601 55.294 -0.692 RESID 32 (A): CB 17.854 17.854 18.234 -0.380 RESID 32 (A): H 8.296 8.296 8.206 0.090 RESID 33 (Q): N 117.648 117.648 117.444 0.204 RESID 33 (Q): HA 3.878 3.878 4.055 -0.177 RESID 33 (Q): C 178.653 178.653 178.152 0.501 RESID 33 (Q): CA 58.477 58.477 58.467 0.010 RESID 33 (Q): CB 27.623 27.623 28.571 -0.948 RESID 33 (Q): H 7.537 7.537 7.741 -0.204 RESID 34 (C): N 119.676 119.676 119.269 0.407 RESID 34 (C): HA 3.848 3.848 4.230 -0.382 RESID 34 (C): C 178.744 178.744 176.981 1.763 RESID 34 (C): CA 65.538 65.538 62.631 2.907 RESID 34 (C): CB 26.753 26.753 26.286 0.467 RESID 34 (C): H 8.265 8.265 8.680 -0.415 RESID 35 (L): N 122.036 122.036 122.603 -0.567 RESID 35 (L): HA 4.238 4.238 4.223 0.015 RESID 35 (L): C 179.090 179.090 179.541 -0.451 RESID 35 (L): CA 57.022 57.022 57.939 -0.917 RESID 35 (L): CB 41.168 41.168 41.814 -0.646 RESID 35 (L): H 8.764 8.764 7.689 1.075 RESID 36 (A): N 121.371 121.371 120.653 0.718 RESID 36 (A): HA 3.896 3.896 4.046 -0.150 RESID 36 (A): C 179.254 179.254 178.790 0.464 RESID 36 (A): CA 54.240 54.240 54.694 -0.454 RESID 36 (A): CB 18.519 18.519 18.520 -0.002 RESID 36 (A): H 8.169 8.169 7.738 0.431 RESID 37 (E): N 114.105 114.105 115.944 -1.839 RESID 37 (E): HA 4.208 4.208 4.309 -0.101 RESID 37 (E): C 176.714 176.714 176.289 0.425 RESID 37 (E): CA 55.830 55.830 56.368 -0.538 RESID 37 (E): CB 29.922 29.922 30.228 -0.306 RESID 37 (E): H 7.374 7.374 7.743 -0.369 RESID 38 (S): N 115.555 115.555 115.373 0.182 RESID 38 (S): HA 4.423 4.423 4.355 0.068 RESID 38 (S): C 176.119 176.119 175.616 0.503 RESID 38 (S): CA 58.229 58.229 58.714 -0.485 RESID 38 (S): CB 63.245 63.245 63.994 -0.749 RESID 38 (S): H 7.486 7.486 7.614 -0.128 RESID 39 (T): N 120.165 120.165 117.116 3.049 RESID 39 (T): HA 4.148 4.148 4.175 -0.027 RESID 39 (T): C 174.936 174.936 175.311 -0.375 RESID 39 (T): CA 63.523 63.523 65.048 -1.525 RESID 39 (T): CB 68.170 68.170 69.019 -0.850 RESID 39 (T): H 8.894 8.894 8.407 0.487 RESID 40 (E): N 119.436 119.436 121.680 -2.244 RESID 40 (E): HA 4.471 4.471 4.533 -0.062 RESID 40 (E): C 175.888 175.888 175.231 0.657 RESID 40 (E): CA 54.035 54.035 55.480 -1.445 RESID 40 (E): CB 31.340 31.340 31.099 0.241 RESID 40 (E): H 7.962 7.962 7.925 0.037 RESID 41 (D): N 122.486 122.486 127.774 -5.288 RESID 41 (D): HA 4.489 4.489 4.741 -0.252 RESID 41 (D): C 175.466 175.466 175.932 -0.466 RESID 41 (D): CA 54.124 54.124 54.503 -0.379 RESID 41 (D): CB 39.747 39.747 39.690 0.057 RESID 41 (D): H 8.748 8.748 8.635 0.113 RESID 42 (V): N 120.843 120.843 120.919 -0.076 RESID 42 (V): HA 4.307 4.307 4.208 0.099 RESID 42 (V): C 174.810 174.810 176.126 -1.316 RESID 42 (V): CA 61.108 61.108 62.281 -1.173 RESID 42 (V): CB 34.251 34.251 33.066 1.185 RESID 42 (V): H 7.506 7.506 7.960 -0.454 RESID 43 (T): N 117.225 117.225 123.219 -5.994 RESID 43 (T): HA 4.310 4.310 4.419 -0.109 RESID 43 (T): C 172.690 172.690 173.556 -0.866 RESID 43 (T): CA 60.110 60.110 62.261 -2.151 RESID 43 (T): CB 70.453 70.453 68.754 1.699 RESID 43 (T): H 8.259 8.259 8.396 -0.137 N HA C CA CB H RESID 3 (M): 3.391 -0.520 1.015 -0.237 -2.588 0.054 RESID 4 (G): 1.462 ----- -0.132 -0.838 ----- -0.172 RESID 5 (A): 2.527 -0.127 1.953 0.459 -0.387 -0.103 RESID 6 (A): 2.535 -0.548 1.072 0.097 -1.272 1.008 RESID 7 (A): 3.153 -0.244 -0.283 -1.659 -0.469 -0.395 RESID 8 (L): 8.003 -0.431 1.635 0.276 -0.988 0.711 RESID 9 (R): 3.175 -0.178 0.821 -0.649 -0.930 0.068 RESID 10 (S): -1.614 -0.119 4.406 -1.448 -0.585 -0.223 RESID 11 (C): -0.699 -0.169 ----- -1.626 3.696 0.243 RESID 12 (P): ----- 0.040 -0.051 -0.774 0.281 ----- RESID 13 (M): 1.879 0.010 -0.565 -0.057 0.338 1.019 RESID 14 (C): 2.716 0.076 1.415 1.346 2.992 0.510 RESID 15 (Q): -3.868 0.056 0.524 0.407 -1.323 -0.426 RESID 16 (K): 1.925 -0.468 0.081 1.978 -1.205 0.793 RESID 17 (E): -3.587 -0.166 ----- -1.640 0.787 -0.224 RESID 18 (F): -0.371 0.307 ----- -3.573 -1.909 0.126 RESID 19 (A): 3.323 0.127 0.327 -0.659 -0.965 -0.089 RESID 20 (P): ----- -0.067 0.276 1.282 -0.987 ----- RESID 21 (R): -3.714 0.237 1.755 -1.560 1.181 -0.792 RESID 22 (L): 5.323 -0.274 1.559 1.156 -1.526 -0.198 RESID 23 (T): 8.716 -0.205 -0.205 0.352 -0.798 1.368 RESID 24 (Q): -1.457 -0.218 0.584 -1.507 0.097 -0.156 RESID 25 (L): 0.433 0.041 0.875 -0.032 -0.206 0.018 RESID 26 (D): 0.360 -0.102 0.748 -0.657 0.550 0.034 RESID 27 (V): 4.092 -0.005 -0.624 -0.047 -0.324 0.387 RESID 28 (D): -0.095 -0.315 -1.297 -0.039 -0.273 0.178 RESID 29 (S): -1.780 ----- 0.607 ----- -0.772 -0.693 RESID 30 (H): -1.083 -0.596 -0.688 1.085 -2.914 0.118 RESID 31 (L): -1.081 -0.437 -1.293 -0.441 -0.106 -0.133 RESID 32 (A): -2.190 -0.338 -1.182 -0.692 -0.380 0.090 RESID 33 (Q): 0.204 -0.177 0.501 0.010 -0.948 -0.204 RESID 34 (C): 0.407 -0.382 1.763 2.907 0.467 -0.415 RESID 35 (L): -0.567 0.015 -0.451 -0.917 -0.646 1.075 RESID 36 (A): 0.718 -0.150 0.464 -0.454 -0.002 0.431 RESID 37 (E): -1.839 -0.101 0.425 -0.538 -0.306 -0.369 RESID 38 (S): 0.182 0.068 0.503 -0.485 -0.749 -0.128 RESID 39 (T): 3.049 -0.027 -0.375 -1.525 -0.850 0.487 RESID 40 (E): -2.244 -0.062 0.657 -1.445 0.241 0.037 RESID 41 (D): -5.288 -0.252 -0.466 -0.379 0.057 0.113 RESID 42 (V): -0.076 0.099 -1.316 -1.173 1.185 -0.454 RESID 43 (T): -5.994 -0.109 -0.866 -2.151 1.699 -0.137 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 39 Average Difference: -0.513 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 41 Average Difference: 0.126 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 39 Average Difference: -0.440 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 40 Average Difference: 0.396 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 40 Average Difference: 0.271 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 39 Average Difference: -0.091 +/- 0.491 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.542 2.847 RESID 3 (M): N 122.082 122.082 124.011 -1.929 RESID 3 (M): HA 4.412 4.412 4.418 -0.006 RESID 3 (M): C 176.544 176.544 175.535 1.009 RESID 3 (M): CA 54.967 54.967 55.029 -0.062 RESID 3 (M): CB 31.913 31.913 34.379 -2.466 RESID 3 (M): H 8.448 8.448 8.412 0.036 RESID 4 (G): N 110.366 110.366 109.285 1.081 RESID 4 (G): C 173.781 173.781 173.530 0.251 RESID 4 (G): CA 44.584 44.584 45.325 -0.741 RESID 4 (G): H 8.459 8.459 8.470 -0.011 RESID 5 (A): N 124.049 124.049 125.524 -1.475 RESID 5 (A): HA 4.297 4.297 4.317 -0.020 RESID 5 (A): C 177.465 177.465 175.591 1.874 RESID 5 (A): CA 51.884 51.884 52.570 -0.686 RESID 5 (A): CB 18.921 18.921 18.005 0.916 RESID 5 (A): H 8.253 8.253 8.327 -0.074 RESID 6 (A): N 123.132 123.132 124.189 -1.057 RESID 6 (A): HA 4.281 4.281 4.515 -0.234 RESID 6 (A): C 177.249 177.249 175.674 1.575 RESID 6 (A): CA 51.851 51.851 52.703 -0.852 RESID 6 (A): CB 18.877 18.877 19.969 -1.092 RESID 6 (A): H 8.322 8.322 7.879 0.443 RESID 7 (A): N 123.675 123.675 121.478 2.197 RESID 7 (A): HA 4.263 4.263 4.398 -0.135 RESID 7 (A): C 177.348 177.348 176.618 0.730 RESID 7 (A): CA 51.585 51.585 52.983 -1.398 RESID 7 (A): CB 18.799 18.799 19.970 -1.171 RESID 7 (A): H 8.231 8.231 8.334 -0.103 RESID 8 (L): N 121.187 121.187 117.545 3.642 RESID 8 (L): HA 4.389 4.389 4.882 -0.493 RESID 8 (L): C 177.090 177.090 176.303 0.787 RESID 8 (L): CA 54.534 54.534 54.224 0.310 RESID 8 (L): CB 42.732 42.732 43.916 -1.184 RESID 8 (L): H 8.104 8.104 7.534 0.570 RESID 9 (R): N 121.721 121.721 117.923 3.798 RESID 9 (R): HA 4.486 4.486 4.563 -0.077 RESID 9 (R): C 176.109 176.109 174.787 1.322 RESID 9 (R): CA 55.761 55.761 56.264 -0.503 RESID 9 (R): CB 30.679 30.679 32.520 -1.841 RESID 9 (R): H 8.797 8.797 8.801 -0.004 RESID 10 (S): N 112.067 112.067 115.377 -3.310 RESID 10 (S): HA 4.265 4.265 4.225 0.040 RESID 10 (S): C 178.260 178.260 173.591 4.669 RESID 10 (S): CA 55.374 55.374 57.331 -1.956 RESID 10 (S): CB 64.945 64.945 65.483 -0.538 RESID 10 (S): H 7.555 7.555 7.857 -0.302 RESID 11 (C): N 124.756 124.756 125.218 -0.462 RESID 11 (C): HA 4.198 4.198 4.228 -0.030 RESID 11 (C): CA 55.881 55.881 57.661 -1.780 RESID 11 (C): CB 30.802 30.802 26.902 3.900 RESID 11 (C): H 7.980 7.980 7.647 0.333 RESID 12 (P): HA 4.289 4.289 4.301 -0.012 RESID 12 (P): C 176.179 176.179 176.317 -0.138 RESID 12 (P): CA 63.891 63.891 64.761 -0.870 RESID 12 (P): CB 31.799 31.799 31.715 0.084 RESID 13 (M): N 119.495 119.495 117.620 1.875 RESID 13 (M): HA 4.258 4.258 4.370 -0.112 RESID 13 (M): C 176.255 176.255 176.936 -0.681 RESID 13 (M): CA 57.472 57.472 57.259 0.213 RESID 13 (M): CB 33.892 33.892 33.867 0.025 RESID 13 (M): H 8.777 8.777 7.886 0.891 RESID 14 (C): N 118.342 118.342 115.378 2.964 RESID 14 (C): HA 4.883 4.883 4.799 0.084 RESID 14 (C): C 176.154 176.154 174.768 1.386 RESID 14 (C): CA 58.426 58.426 56.995 1.431 RESID 14 (C): CB 31.194 31.194 28.041 3.153 RESID 14 (C): H 8.280 8.280 7.779 0.501 RESID 15 (Q): N 115.275 115.275 120.406 -5.131 RESID 15 (Q): HA 3.891 3.891 3.854 0.037 RESID 15 (Q): C 174.702 174.702 174.071 0.631 RESID 15 (Q): CA 57.446 57.446 56.851 0.595 RESID 15 (Q): CB 24.986 24.986 26.532 -1.546 RESID 15 (Q): H 7.680 7.680 8.133 -0.453 RESID 16 (K): N 123.016 123.016 120.914 2.102 RESID 16 (K): HA 3.885 3.885 4.343 -0.458 RESID 16 (K): C 175.463 175.463 175.485 -0.022 RESID 16 (K): CA 56.823 56.823 54.803 2.020 RESID 16 (K): CB 32.909 32.909 33.776 -0.867 RESID 16 (K): H 8.187 8.187 7.299 0.888 RESID 17 (E): N 124.246 124.246 127.696 -3.450 RESID 17 (E): HA 3.852 3.852 3.985 -0.133 RESID 17 (E): CA 55.638 55.638 57.549 -1.911 RESID 17 (E): CB 30.122 30.122 29.285 0.837 RESID 17 (E): H 8.422 8.422 8.658 -0.236 RESID 18 (F): N 124.027 124.027 124.793 -0.766 RESID 18 (F): HA 4.660 4.660 4.267 0.393 RESID 18 (F): CA 54.443 54.443 57.929 -3.486 RESID 18 (F): CB 37.669 37.669 39.403 -1.734 RESID 18 (F): H 7.998 7.998 7.753 0.245 RESID 19 (A): N 129.037 129.037 125.402 3.635 RESID 19 (A): HA 4.514 4.514 4.369 0.145 RESID 19 (A): C 176.379 176.379 175.934 0.445 RESID 19 (A): CA 50.459 50.459 51.156 -0.697 RESID 19 (A): CB 17.142 17.142 18.290 -1.148 RESID 19 (A): H 8.304 8.304 8.530 -0.226 RESID 20 (P): HA 4.300 4.300 4.409 -0.108 RESID 20 (P): C 176.955 176.955 176.413 0.542 RESID 20 (P): CA 64.247 64.247 62.601 1.646 RESID 20 (P): CB 31.452 31.452 32.710 -1.258 RESID 21 (R): N 111.617 111.617 112.855 -1.238 RESID 21 (R): HA 4.163 4.163 3.956 0.207 RESID 21 (R): C 176.779 176.779 175.310 1.469 RESID 21 (R): CA 55.705 55.705 57.115 -1.410 RESID 21 (R): CB 28.626 28.626 27.788 0.838 RESID 21 (R): H 7.599 7.599 8.508 -0.909 RESID 22 (L): N 121.114 121.114 114.698 6.416 RESID 22 (L): HA 4.319 4.319 4.866 -0.547 RESID 22 (L): C 177.933 177.933 176.802 1.131 RESID 22 (L): CA 55.270 55.270 53.097 2.173 RESID 22 (L): CB 41.182 41.182 43.334 -2.152 RESID 22 (L): H 7.512 7.512 7.712 -0.200 RESID 23 (T): N 114.258 114.258 107.453 6.805 RESID 23 (T): HA 4.360 4.360 4.842 -0.482 RESID 23 (T): C 175.139 175.139 175.515 -0.376 RESID 23 (T): CA 59.968 59.968 59.092 0.876 RESID 23 (T): CB 70.887 70.887 71.496 -0.609 RESID 23 (T): H 9.058 9.058 8.038 1.020 RESID 24 (Q): N 120.754 120.754 121.160 -0.406 RESID 24 (Q): HA 3.713 3.713 4.005 -0.292 RESID 24 (Q): C 177.591 177.591 177.871 -0.280 RESID 24 (Q): CA 58.284 58.284 59.613 -1.329 RESID 24 (Q): CB 28.206 28.206 27.950 0.256 RESID 24 (Q): H 8.835 8.835 8.866 -0.031 RESID 25 (L): N 118.814 118.814 117.739 1.075 RESID 25 (L): HA 4.142 4.142 4.109 0.033 RESID 25 (L): C 178.984 178.984 177.655 1.329 RESID 25 (L): CA 57.811 57.811 57.928 -0.117 RESID 25 (L): CB 41.439 41.439 41.327 0.112 RESID 25 (L): H 7.899 7.899 8.181 -0.282 RESID 26 (D): N 120.208 120.208 119.255 0.953 RESID 26 (D): HA 4.211 4.211 4.267 -0.056 RESID 26 (D): C 179.490 179.490 178.819 0.671 RESID 26 (D): CA 56.819 56.819 57.711 -0.892 RESID 26 (D): CB 41.224 41.224 40.037 1.187 RESID 26 (D): H 7.553 7.553 7.470 0.083 RESID 27 (V): N 123.015 123.015 119.588 3.427 RESID 27 (V): HA 2.807 2.807 2.954 -0.147 RESID 27 (V): C 177.068 177.068 177.600 -0.532 RESID 27 (V): CA 66.385 66.385 66.972 -0.586 RESID 27 (V): CB 30.940 30.940 31.452 -0.512 RESID 27 (V): H 7.880 7.880 7.492 0.388 RESID 28 (D): N 120.893 120.893 119.923 0.970 RESID 28 (D): HA 4.036 4.036 4.339 -0.303 RESID 28 (D): C 177.819 177.819 179.201 -1.382 RESID 28 (D): CA 57.496 57.496 57.381 0.115 RESID 28 (D): CB 39.560 39.560 39.909 -0.349 RESID 28 (D): H 8.369 8.369 7.871 0.498 RESID 29 (S): N 112.819 112.819 115.412 -2.593 RESID 29 (S): C 177.067 177.067 176.493 0.574 RESID 29 (S): CB 62.305 62.305 63.216 -0.911 RESID 29 (S): H 7.894 7.894 8.341 -0.447 RESID 30 (H): N 120.983 120.983 122.261 -1.278 RESID 30 (H): HA 4.037 4.037 4.408 -0.371 RESID 30 (H): C 177.079 177.079 177.566 -0.487 RESID 30 (H): CA 60.141 60.141 59.189 0.952 RESID 30 (H): CB 27.086 27.086 29.930 -2.844 RESID 30 (H): H 7.619 7.619 7.581 0.038 RESID 31 (L): N 118.614 118.614 121.011 -2.397 RESID 31 (L): HA 3.728 3.728 4.025 -0.297 RESID 31 (L): C 178.111 178.111 178.913 -0.802 RESID 31 (L): CA 57.531 57.531 58.343 -0.812 RESID 31 (L): CB 41.663 41.663 41.235 0.428 RESID 31 (L): H 8.657 8.657 8.764 -0.107 RESID 32 (A): N 119.459 119.459 120.041 -0.582 RESID 32 (A): HA 3.767 3.767 3.990 -0.223 RESID 32 (A): C 178.082 178.082 179.762 -1.680 RESID 32 (A): CA 54.601 54.601 55.171 -0.570 RESID 32 (A): CB 17.854 17.854 18.435 -0.581 RESID 32 (A): H 8.296 8.296 8.085 0.211 RESID 33 (Q): N 117.648 117.648 117.809 -0.161 RESID 33 (Q): HA 3.878 3.878 4.022 -0.144 RESID 33 (Q): C 178.653 178.653 178.404 0.249 RESID 33 (Q): CA 58.477 58.477 58.569 -0.092 RESID 33 (Q): CB 27.623 27.623 28.734 -1.111 RESID 33 (Q): H 7.537 7.537 7.700 -0.163 RESID 34 (C): N 119.676 119.676 119.890 -0.214 RESID 34 (C): HA 3.848 3.848 4.149 -0.301 RESID 34 (C): C 178.744 178.744 176.884 1.860 RESID 34 (C): CA 65.538 65.538 62.658 2.880 RESID 34 (C): CB 26.753 26.753 26.566 0.187 RESID 34 (C): H 8.265 8.265 8.505 -0.240 RESID 35 (L): N 122.036 122.036 121.797 0.239 RESID 35 (L): HA 4.238 4.238 4.027 0.211 RESID 35 (L): C 179.090 179.090 179.769 -0.679 RESID 35 (L): CA 57.022 57.022 58.291 -1.269 RESID 35 (L): CB 41.168 41.168 42.140 -0.972 RESID 35 (L): H 8.764 8.764 8.391 0.373 RESID 36 (A): N 121.371 121.371 119.583 1.788 RESID 36 (A): HA 3.896 3.896 4.055 -0.159 RESID 36 (A): C 179.254 179.254 178.690 0.564 RESID 36 (A): CA 54.240 54.240 54.498 -0.258 RESID 36 (A): CB 18.519 18.519 18.463 0.056 RESID 36 (A): H 8.169 8.169 7.762 0.407 RESID 37 (E): N 114.105 114.105 117.629 -3.524 RESID 37 (E): HA 4.208 4.208 4.258 -0.050 RESID 37 (E): C 176.714 176.714 176.770 -0.056 RESID 37 (E): CA 55.830 55.830 57.183 -1.353 RESID 37 (E): CB 29.922 29.922 30.172 -0.250 RESID 37 (E): H 7.374 7.374 7.948 -0.574 RESID 38 (S): N 115.555 115.555 113.704 1.851 RESID 38 (S): HA 4.423 4.423 4.655 -0.232 RESID 38 (S): C 176.119 176.119 174.638 1.481 RESID 38 (S): CA 58.229 58.229 57.464 0.765 RESID 38 (S): CB 63.245 63.245 64.991 -1.746 RESID 38 (S): H 7.486 7.486 7.679 -0.193 RESID 39 (T): N 120.165 120.165 113.584 6.581 RESID 39 (T): HA 4.148 4.148 4.518 -0.370 RESID 39 (T): C 174.936 174.936 174.311 0.625 RESID 39 (T): CA 63.523 63.523 62.163 1.360 RESID 39 (T): CB 68.170 68.170 69.458 -1.288 RESID 39 (T): H 8.894 8.894 8.350 0.544 RESID 40 (E): N 119.436 119.436 122.097 -2.661 RESID 40 (E): HA 4.471 4.471 4.544 -0.073 RESID 40 (E): C 175.888 175.888 175.863 0.025 RESID 40 (E): CA 54.035 54.035 56.071 -2.036 RESID 40 (E): CB 31.340 31.340 30.821 0.519 RESID 40 (E): H 7.962 7.962 7.919 0.043 RESID 41 (D): N 122.486 122.486 121.944 0.542 RESID 41 (D): HA 4.489 4.489 4.842 -0.353 RESID 41 (D): C 175.466 175.466 175.491 -0.025 RESID 41 (D): CA 54.124 54.124 53.480 0.644 RESID 41 (D): CB 39.747 39.747 39.890 -0.143 RESID 41 (D): H 8.748 8.748 8.508 0.240 RESID 42 (V): N 120.843 120.843 120.707 0.136 RESID 42 (V): HA 4.307 4.307 4.235 0.072 RESID 42 (V): C 174.810 174.810 175.966 -1.156 RESID 42 (V): CA 61.108 61.108 62.071 -0.963 RESID 42 (V): CB 34.251 34.251 33.062 1.188 RESID 42 (V): H 7.506 7.506 7.625 -0.119 RESID 43 (T): N 117.225 117.225 123.606 -6.381 RESID 43 (T): HA 4.310 4.310 4.523 -0.213 RESID 43 (T): C 172.690 172.690 173.850 -1.160 RESID 43 (T): CA 60.110 60.110 62.037 -1.927 RESID 43 (T): CB 70.453 70.453 69.229 1.224 RESID 43 (T): H 8.259 8.259 8.285 -0.026 N HA C CA CB H RESID 3 (M): -1.929 -0.006 1.009 -0.062 -2.466 0.036 RESID 4 (G): 1.081 ----- 0.251 -0.741 ----- -0.011 RESID 5 (A): -1.475 -0.020 1.874 -0.686 0.916 -0.074 RESID 6 (A): -1.057 -0.234 1.575 -0.852 -1.092 0.443 RESID 7 (A): 2.197 -0.135 0.730 -1.398 -1.171 -0.103 RESID 8 (L): 3.642 -0.493 0.787 0.310 -1.184 0.570 RESID 9 (R): 3.798 -0.077 1.322 -0.503 -1.841 -0.004 RESID 10 (S): -3.310 0.040 4.669 -1.956 -0.538 -0.302 RESID 11 (C): -0.462 -0.030 ----- -1.780 3.900 0.333 RESID 12 (P): ----- -0.012 -0.138 -0.870 0.084 ----- RESID 13 (M): 1.875 -0.112 -0.681 0.213 0.025 0.891 RESID 14 (C): 2.964 0.084 1.386 1.431 3.153 0.501 RESID 15 (Q): -5.131 0.037 0.631 0.595 -1.546 -0.453 RESID 16 (K): 2.102 -0.458 -0.022 2.020 -0.867 0.888 RESID 17 (E): -3.450 -0.133 ----- -1.911 0.837 -0.236 RESID 18 (F): -0.766 0.393 ----- -3.486 -1.734 0.245 RESID 19 (A): 3.635 0.145 0.445 -0.697 -1.148 -0.226 RESID 20 (P): ----- -0.108 0.542 1.646 -1.258 ----- RESID 21 (R): -1.238 0.207 1.469 -1.410 0.838 -0.909 RESID 22 (L): 6.416 -0.547 1.131 2.173 -2.152 -0.200 RESID 23 (T): 6.805 -0.482 -0.376 0.876 -0.609 1.020 RESID 24 (Q): -0.406 -0.292 -0.280 -1.329 0.256 -0.031 RESID 25 (L): 1.075 0.033 1.329 -0.117 0.112 -0.282 RESID 26 (D): 0.953 -0.056 0.671 -0.892 1.187 0.083 RESID 27 (V): 3.427 -0.147 -0.532 -0.586 -0.512 0.388 RESID 28 (D): 0.970 -0.303 -1.382 0.115 -0.349 0.498 RESID 29 (S): -2.593 ----- 0.574 ----- -0.911 -0.447 RESID 30 (H): -1.278 -0.371 -0.487 0.952 -2.844 0.038 RESID 31 (L): -2.397 -0.297 -0.802 -0.812 0.428 -0.107 RESID 32 (A): -0.582 -0.223 -1.680 -0.570 -0.581 0.211 RESID 33 (Q): -0.161 -0.144 0.249 -0.092 -1.111 -0.163 RESID 34 (C): -0.214 -0.301 1.860 2.880 0.187 -0.240 RESID 35 (L): 0.239 0.211 -0.679 -1.269 -0.972 0.373 RESID 36 (A): 1.788 -0.159 0.564 -0.258 0.056 0.407 RESID 37 (E): -3.524 -0.050 -0.056 -1.353 -0.250 -0.574 RESID 38 (S): 1.851 -0.232 1.481 0.765 -1.746 -0.193 RESID 39 (T): 6.581 -0.370 0.625 1.360 -1.288 0.544 RESID 40 (E): -2.661 -0.073 0.025 -2.036 0.519 0.043 RESID 41 (D): 0.542 -0.353 -0.025 0.644 -0.143 0.240 RESID 42 (V): 0.136 0.072 -1.156 -0.963 1.188 -0.119 RESID 43 (T): -6.381 -0.213 -1.160 -1.927 1.224 -0.026 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 39 Average Difference: -0.335 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 41 Average Difference: 0.130 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.289 ppm Count: 39 Average Difference: -0.477 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 40 Average Difference: 0.314 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 40 Average Difference: 0.335 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 39 Average Difference: -0.078 +/- 0.413 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.410 2.979 RESID 3 (M): N 122.082 122.082 119.103 2.979 RESID 3 (M): HA 4.412 4.412 4.617 -0.205 RESID 3 (M): C 176.544 176.544 175.501 1.043 RESID 3 (M): CA 54.967 54.967 55.094 -0.127 RESID 3 (M): CB 31.913 31.913 33.145 -1.232 RESID 3 (M): H 8.448 8.448 8.012 0.436 RESID 4 (G): N 110.366 110.366 110.025 0.341 RESID 4 (G): C 173.781 173.781 173.660 0.121 RESID 4 (G): CA 44.584 44.584 45.355 -0.771 RESID 4 (G): H 8.459 8.459 8.103 0.356 RESID 5 (A): N 124.049 124.049 126.373 -2.324 RESID 5 (A): HA 4.297 4.297 5.062 -0.765 RESID 5 (A): C 177.465 177.465 176.261 1.204 RESID 5 (A): CA 51.884 51.884 50.608 1.276 RESID 5 (A): CB 18.921 18.921 21.536 -2.615 RESID 5 (A): H 8.253 8.253 7.566 0.687 RESID 6 (A): N 123.132 123.132 121.350 1.782 RESID 6 (A): HA 4.281 4.281 4.365 -0.084 RESID 6 (A): C 177.249 177.249 177.755 -0.506 RESID 6 (A): CA 51.851 51.851 52.017 -0.166 RESID 6 (A): CB 18.877 18.877 19.636 -0.758 RESID 6 (A): H 8.322 8.322 8.340 -0.018 RESID 7 (A): N 123.675 123.675 120.722 2.953 RESID 7 (A): HA 4.263 4.263 4.294 -0.031 RESID 7 (A): C 177.348 177.348 176.603 0.745 RESID 7 (A): CA 51.585 51.585 53.092 -1.507 RESID 7 (A): CB 18.799 18.799 19.229 -0.430 RESID 7 (A): H 8.231 8.231 8.608 -0.377 RESID 8 (L): N 121.187 121.187 113.669 7.518 RESID 8 (L): HA 4.389 4.389 4.769 -0.380 RESID 8 (L): C 177.090 177.090 175.804 1.286 RESID 8 (L): CA 54.534 54.534 53.495 1.039 RESID 8 (L): CB 42.732 42.732 44.422 -1.690 RESID 8 (L): H 8.104 8.104 7.480 0.624 RESID 9 (R): N 121.721 121.721 118.932 2.789 RESID 9 (R): HA 4.486 4.486 4.609 -0.123 RESID 9 (R): C 176.109 176.109 175.387 0.722 RESID 9 (R): CA 55.761 55.761 56.274 -0.513 RESID 9 (R): CB 30.679 30.679 31.087 -0.408 RESID 9 (R): H 8.797 8.797 8.753 0.044 RESID 10 (S): N 112.067 112.067 113.768 -1.701 RESID 10 (S): HA 4.265 4.265 4.318 -0.053 RESID 10 (S): C 178.260 178.260 173.704 4.556 RESID 10 (S): CA 55.374 55.374 56.896 -1.522 RESID 10 (S): CB 64.945 64.945 65.364 -0.419 RESID 10 (S): H 7.555 7.555 7.734 -0.179 RESID 11 (C): N 124.756 124.756 125.382 -0.626 RESID 11 (C): HA 4.198 4.198 4.271 -0.073 RESID 11 (C): CA 55.881 55.881 57.494 -1.613 RESID 11 (C): CB 30.802 30.802 27.062 3.740 RESID 11 (C): H 7.980 7.980 7.654 0.326 RESID 12 (P): HA 4.289 4.289 4.237 0.052 RESID 12 (P): C 176.179 176.179 176.311 -0.132 RESID 12 (P): CA 63.891 63.891 64.677 -0.786 RESID 12 (P): CB 31.799 31.799 31.500 0.299 RESID 13 (M): N 119.495 119.495 117.133 2.362 RESID 13 (M): HA 4.258 4.258 4.356 -0.098 RESID 13 (M): C 176.255 176.255 176.914 -0.659 RESID 13 (M): CA 57.472 57.472 57.485 -0.013 RESID 13 (M): CB 33.892 33.892 33.456 0.436 RESID 13 (M): H 8.777 8.777 7.841 0.936 RESID 14 (C): N 118.342 118.342 114.971 3.371 RESID 14 (C): HA 4.883 4.883 4.804 0.079 RESID 14 (C): C 176.154 176.154 174.899 1.255 RESID 14 (C): CA 58.426 58.426 57.068 1.358 RESID 14 (C): CB 31.194 31.194 28.297 2.897 RESID 14 (C): H 8.280 8.280 7.874 0.406 RESID 15 (Q): N 115.275 115.275 119.231 -3.956 RESID 15 (Q): HA 3.891 3.891 3.849 0.042 RESID 15 (Q): C 174.702 174.702 174.167 0.535 RESID 15 (Q): CA 57.446 57.446 57.000 0.446 RESID 15 (Q): CB 24.986 24.986 26.121 -1.135 RESID 15 (Q): H 7.680 7.680 8.111 -0.431 RESID 16 (K): N 123.016 123.016 120.607 2.409 RESID 16 (K): HA 3.885 3.885 4.357 -0.472 RESID 16 (K): C 175.463 175.463 175.299 0.164 RESID 16 (K): CA 56.823 56.823 54.528 2.295 RESID 16 (K): CB 32.909 32.909 34.032 -1.123 RESID 16 (K): H 8.187 8.187 7.285 0.902 RESID 17 (E): N 124.246 124.246 127.648 -3.402 RESID 17 (E): HA 3.852 3.852 3.990 -0.138 RESID 17 (E): CA 55.638 55.638 57.343 -1.706 RESID 17 (E): CB 30.122 30.122 29.073 1.049 RESID 17 (E): H 8.422 8.422 8.675 -0.253 RESID 18 (F): N 124.027 124.027 124.887 -0.860 RESID 18 (F): HA 4.660 4.660 4.261 0.399 RESID 18 (F): CA 54.443 54.443 58.077 -3.634 RESID 18 (F): CB 37.669 37.669 39.280 -1.611 RESID 18 (F): H 7.998 7.998 7.756 0.242 RESID 19 (A): N 129.037 129.037 125.099 3.938 RESID 19 (A): HA 4.514 4.514 4.349 0.165 RESID 19 (A): C 176.379 176.379 175.980 0.399 RESID 19 (A): CA 50.459 50.459 51.215 -0.756 RESID 19 (A): CB 17.142 17.142 18.275 -1.133 RESID 19 (A): H 8.304 8.304 8.520 -0.216 RESID 20 (P): HA 4.300 4.300 4.451 -0.151 RESID 20 (P): C 176.955 176.955 176.365 0.590 RESID 20 (P): CA 64.247 64.247 62.783 1.464 RESID 20 (P): CB 31.452 31.452 32.679 -1.227 RESID 21 (R): N 111.617 111.617 114.389 -2.772 RESID 21 (R): HA 4.163 4.163 3.947 0.216 RESID 21 (R): C 176.779 176.779 175.225 1.554 RESID 21 (R): CA 55.705 55.705 57.020 -1.315 RESID 21 (R): CB 28.626 28.626 27.521 1.105 RESID 21 (R): H 7.599 7.599 8.558 -0.959 RESID 22 (L): N 121.114 121.114 114.817 6.297 RESID 22 (L): HA 4.319 4.319 4.875 -0.556 RESID 22 (L): C 177.933 177.933 177.615 0.318 RESID 22 (L): CA 55.270 55.270 53.171 2.099 RESID 22 (L): CB 41.182 41.182 42.498 -1.316 RESID 22 (L): H 7.512 7.512 7.687 -0.175 RESID 23 (T): N 114.258 114.258 106.716 7.542 RESID 23 (T): HA 4.360 4.360 4.564 -0.204 RESID 23 (T): C 175.139 175.139 175.385 -0.246 RESID 23 (T): CA 59.968 59.968 59.650 0.318 RESID 23 (T): CB 70.887 70.887 71.788 -0.901 RESID 23 (T): H 9.058 9.058 8.283 0.775 RESID 24 (Q): N 120.754 120.754 120.534 0.220 RESID 24 (Q): HA 3.713 3.713 3.987 -0.274 RESID 24 (Q): C 177.591 177.591 177.842 -0.251 RESID 24 (Q): CA 58.284 58.284 59.572 -1.288 RESID 24 (Q): CB 28.206 28.206 28.085 0.120 RESID 24 (Q): H 8.835 8.835 8.838 -0.003 RESID 25 (L): N 118.814 118.814 117.500 1.314 RESID 25 (L): HA 4.142 4.142 4.149 -0.007 RESID 25 (L): C 178.984 178.984 178.175 0.809 RESID 25 (L): CA 57.811 57.811 57.729 0.082 RESID 25 (L): CB 41.439 41.439 40.789 0.650 RESID 25 (L): H 7.899 7.899 8.300 -0.401 RESID 26 (D): N 120.208 120.208 120.541 -0.333 RESID 26 (D): HA 4.211 4.211 4.305 -0.094 RESID 26 (D): C 179.490 179.490 178.719 0.771 RESID 26 (D): CA 56.819 56.819 57.421 -0.602 RESID 26 (D): CB 41.224 41.224 40.109 1.115 RESID 26 (D): H 7.553 7.553 7.839 -0.286 RESID 27 (V): N 123.015 123.015 118.007 5.008 RESID 27 (V): HA 2.807 2.807 2.980 -0.173 RESID 27 (V): C 177.068 177.068 177.612 -0.544 RESID 27 (V): CA 66.385 66.385 65.100 1.285 RESID 27 (V): CB 30.940 30.940 30.682 0.258 RESID 27 (V): H 7.880 7.880 7.515 0.365 RESID 28 (D): N 120.893 120.893 120.593 0.300 RESID 28 (D): HA 4.036 4.036 4.487 -0.451 RESID 28 (D): C 177.819 177.819 179.094 -1.275 RESID 28 (D): CA 57.496 57.496 57.300 0.196 RESID 28 (D): CB 39.560 39.560 40.185 -0.625 RESID 28 (D): H 8.369 8.369 7.736 0.633 RESID 29 (S): N 112.819 112.819 116.642 -3.823 RESID 29 (S): C 177.067 177.067 176.431 0.636 RESID 29 (S): CB 62.305 62.305 63.310 -1.005 RESID 29 (S): H 7.894 7.894 8.200 -0.306 RESID 30 (H): N 120.983 120.983 121.739 -0.756 RESID 30 (H): HA 4.037 4.037 4.413 -0.376 RESID 30 (H): C 177.079 177.079 177.499 -0.420 RESID 30 (H): CA 60.141 60.141 59.116 1.025 RESID 30 (H): CB 27.086 27.086 30.146 -3.060 RESID 30 (H): H 7.619 7.619 7.548 0.071 RESID 31 (L): N 118.614 118.614 120.722 -2.108 RESID 31 (L): HA 3.728 3.728 4.033 -0.305 RESID 31 (L): C 178.111 178.111 179.053 -0.942 RESID 31 (L): CA 57.531 57.531 58.220 -0.689 RESID 31 (L): CB 41.663 41.663 41.893 -0.230 RESID 31 (L): H 8.657 8.657 8.315 0.342 RESID 32 (A): N 119.459 119.459 120.412 -0.953 RESID 32 (A): HA 3.767 3.767 3.884 -0.117 RESID 32 (A): C 178.082 178.082 179.727 -1.645 RESID 32 (A): CA 54.601 54.601 55.334 -0.733 RESID 32 (A): CB 17.854 17.854 17.984 -0.130 RESID 32 (A): H 8.296 8.296 8.038 0.258 RESID 33 (Q): N 117.648 117.648 117.611 0.037 RESID 33 (Q): HA 3.878 3.878 3.893 -0.015 RESID 33 (Q): C 178.653 178.653 178.264 0.389 RESID 33 (Q): CA 58.477 58.477 58.901 -0.424 RESID 33 (Q): CB 27.623 27.623 28.576 -0.953 RESID 33 (Q): H 7.537 7.537 7.651 -0.114 RESID 34 (C): N 119.676 119.676 118.967 0.709 RESID 34 (C): HA 3.848 3.848 4.164 -0.316 RESID 34 (C): C 178.744 178.744 176.502 2.242 RESID 34 (C): CA 65.538 65.538 62.462 3.076 RESID 34 (C): CB 26.753 26.753 26.201 0.552 RESID 34 (C): H 8.265 8.265 8.333 -0.068 RESID 35 (L): N 122.036 122.036 119.503 2.533 RESID 35 (L): HA 4.238 4.238 4.207 0.031 RESID 35 (L): C 179.090 179.090 179.633 -0.543 RESID 35 (L): CA 57.022 57.022 57.701 -0.679 RESID 35 (L): CB 41.168 41.168 41.858 -0.690 RESID 35 (L): H 8.764 8.764 8.103 0.661 RESID 36 (A): N 121.371 121.371 120.426 0.945 RESID 36 (A): HA 3.896 3.896 4.064 -0.168 RESID 36 (A): C 179.254 179.254 178.706 0.548 RESID 36 (A): CA 54.240 54.240 54.497 -0.257 RESID 36 (A): CB 18.519 18.519 18.815 -0.296 RESID 36 (A): H 8.169 8.169 7.865 0.304 RESID 37 (E): N 114.105 114.105 116.448 -2.343 RESID 37 (E): HA 4.208 4.208 4.374 -0.166 RESID 37 (E): C 176.714 176.714 176.060 0.654 RESID 37 (E): CA 55.830 55.830 55.870 -0.040 RESID 37 (E): CB 29.922 29.922 29.988 -0.066 RESID 37 (E): H 7.374 7.374 7.766 -0.392 RESID 38 (S): N 115.555 115.555 115.193 0.362 RESID 38 (S): HA 4.423 4.423 4.412 0.011 RESID 38 (S): C 176.119 176.119 175.536 0.583 RESID 38 (S): CA 58.229 58.229 58.641 -0.412 RESID 38 (S): CB 63.245 63.245 63.929 -0.684 RESID 38 (S): H 7.486 7.486 7.783 -0.297 RESID 39 (T): N 120.165 120.165 118.333 1.832 RESID 39 (T): HA 4.148 4.148 4.220 -0.072 RESID 39 (T): C 174.936 174.936 174.820 0.116 RESID 39 (T): CA 63.523 63.523 63.086 0.437 RESID 39 (T): CB 68.170 68.170 68.946 -0.776 RESID 39 (T): H 8.894 8.894 8.398 0.496 RESID 40 (E): N 119.436 119.436 121.758 -2.322 RESID 40 (E): HA 4.471 4.471 4.571 -0.100 RESID 40 (E): C 175.888 175.888 175.081 0.807 RESID 40 (E): CA 54.035 54.035 55.015 -0.980 RESID 40 (E): CB 31.340 31.340 31.775 -0.435 RESID 40 (E): H 7.962 7.962 7.730 0.232 RESID 41 (D): N 122.486 122.486 125.484 -2.998 RESID 41 (D): HA 4.489 4.489 4.759 -0.270 RESID 41 (D): C 175.466 175.466 176.364 -0.898 RESID 41 (D): CA 54.124 54.124 54.412 -0.288 RESID 41 (D): CB 39.747 39.747 40.082 -0.335 RESID 41 (D): H 8.748 8.748 8.541 0.207 RESID 42 (V): N 120.843 120.843 119.903 0.940 RESID 42 (V): HA 4.307 4.307 4.564 -0.257 RESID 42 (V): C 174.810 174.810 175.182 -0.372 RESID 42 (V): CA 61.108 61.108 60.692 0.416 RESID 42 (V): CB 34.251 34.251 33.360 0.891 RESID 42 (V): H 7.506 7.506 7.668 -0.162 RESID 43 (T): N 117.225 117.225 118.239 -1.014 RESID 43 (T): HA 4.310 4.310 4.598 -0.288 RESID 43 (T): C 172.690 172.690 173.233 -0.543 RESID 43 (T): CA 60.110 60.110 62.022 -1.912 RESID 43 (T): CB 70.453 70.453 69.231 1.222 RESID 43 (T): H 8.259 8.259 8.246 0.013 N HA C CA CB H RESID 3 (M): 2.979 -0.205 1.043 -0.127 -1.232 0.436 RESID 4 (G): 0.341 ----- 0.121 -0.771 ----- 0.356 RESID 5 (A): -2.324 -0.765 1.204 1.276 -2.615 0.687 RESID 6 (A): 1.782 -0.084 -0.506 -0.166 -0.758 -0.018 RESID 7 (A): 2.953 -0.031 0.745 -1.507 -0.430 -0.377 RESID 8 (L): 7.518 -0.380 1.286 1.039 -1.690 0.624 RESID 9 (R): 2.789 -0.123 0.722 -0.513 -0.408 0.044 RESID 10 (S): -1.701 -0.053 4.556 -1.522 -0.419 -0.179 RESID 11 (C): -0.626 -0.073 ----- -1.613 3.740 0.326 RESID 12 (P): ----- 0.052 -0.132 -0.786 0.299 ----- RESID 13 (M): 2.362 -0.098 -0.659 -0.013 0.436 0.936 RESID 14 (C): 3.371 0.079 1.255 1.358 2.897 0.406 RESID 15 (Q): -3.956 0.042 0.535 0.446 -1.135 -0.431 RESID 16 (K): 2.409 -0.472 0.164 2.295 -1.123 0.902 RESID 17 (E): -3.402 -0.138 ----- -1.706 1.049 -0.253 RESID 18 (F): -0.860 0.399 ----- -3.634 -1.611 0.242 RESID 19 (A): 3.938 0.165 0.399 -0.756 -1.133 -0.216 RESID 20 (P): ----- -0.151 0.590 1.464 -1.227 ----- RESID 21 (R): -2.772 0.216 1.554 -1.315 1.105 -0.959 RESID 22 (L): 6.297 -0.556 0.318 2.099 -1.316 -0.175 RESID 23 (T): 7.542 -0.204 -0.246 0.318 -0.901 0.775 RESID 24 (Q): 0.220 -0.274 -0.251 -1.288 0.120 -0.003 RESID 25 (L): 1.314 -0.007 0.809 0.082 0.650 -0.401 RESID 26 (D): -0.333 -0.094 0.771 -0.602 1.115 -0.286 RESID 27 (V): 5.008 -0.173 -0.544 1.285 0.258 0.365 RESID 28 (D): 0.300 -0.451 -1.275 0.196 -0.625 0.633 RESID 29 (S): -3.823 ----- 0.636 ----- -1.005 -0.306 RESID 30 (H): -0.756 -0.376 -0.420 1.025 -3.060 0.071 RESID 31 (L): -2.108 -0.305 -0.942 -0.689 -0.230 0.342 RESID 32 (A): -0.953 -0.117 -1.645 -0.733 -0.130 0.258 RESID 33 (Q): 0.037 -0.015 0.389 -0.424 -0.953 -0.114 RESID 34 (C): 0.709 -0.316 2.242 3.076 0.552 -0.068 RESID 35 (L): 2.533 0.031 -0.543 -0.679 -0.690 0.661 RESID 36 (A): 0.945 -0.168 0.548 -0.257 -0.296 0.304 RESID 37 (E): -2.343 -0.166 0.654 -0.040 -0.066 -0.392 RESID 38 (S): 0.362 0.011 0.583 -0.412 -0.684 -0.297 RESID 39 (T): 1.832 -0.072 0.116 0.437 -0.776 0.496 RESID 40 (E): -2.322 -0.100 0.807 -0.980 -0.435 0.232 RESID 41 (D): -2.998 -0.270 -0.898 -0.288 -0.335 0.207 RESID 42 (V): 0.940 -0.257 -0.372 0.416 0.891 -0.162 RESID 43 (T): -1.014 -0.288 -0.543 -1.912 1.222 0.013 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 39 Average Difference: -0.672 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 41 Average Difference: 0.133 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 39 Average Difference: -0.412 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 40 Average Difference: 0.148 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 40 Average Difference: 0.274 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 39 Average Difference: -0.120 +/- 0.425 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.208 3.181 RESID 3 (M): N 122.082 122.082 123.285 -1.203 RESID 3 (M): HA 4.412 4.412 4.557 -0.145 RESID 3 (M): C 176.544 176.544 175.851 0.693 RESID 3 (M): CA 54.967 54.967 55.198 -0.231 RESID 3 (M): CB 31.913 31.913 34.456 -2.543 RESID 3 (M): H 8.448 8.448 8.529 -0.081 RESID 4 (G): N 110.366 110.366 105.492 4.874 RESID 4 (G): C 173.781 173.781 172.567 1.214 RESID 4 (G): CA 44.584 44.584 44.799 -0.215 RESID 4 (G): H 8.459 8.459 7.860 0.599 RESID 5 (A): N 124.049 124.049 124.602 -0.553 RESID 5 (A): HA 4.297 4.297 4.748 -0.451 RESID 5 (A): C 177.465 177.465 175.201 2.264 RESID 5 (A): CA 51.884 51.884 51.571 0.313 RESID 5 (A): CB 18.921 18.921 20.365 -1.444 RESID 5 (A): H 8.253 8.253 8.261 -0.008 RESID 6 (A): N 123.132 123.132 124.455 -1.323 RESID 6 (A): HA 4.281 4.281 4.289 -0.008 RESID 6 (A): C 177.249 177.249 176.203 1.046 RESID 6 (A): CA 51.851 51.851 52.430 -0.579 RESID 6 (A): CB 18.877 18.877 20.676 -1.799 RESID 6 (A): H 8.322 8.322 8.007 0.315 RESID 7 (A): N 123.675 123.675 124.775 -1.100 RESID 7 (A): HA 4.263 4.263 4.234 0.029 RESID 7 (A): C 177.348 177.348 177.343 0.005 RESID 7 (A): CA 51.585 51.585 53.950 -2.365 RESID 7 (A): CB 18.799 18.799 18.796 0.003 RESID 7 (A): H 8.231 8.231 8.328 -0.097 RESID 8 (L): N 121.187 121.187 112.261 8.926 RESID 8 (L): HA 4.389 4.389 4.723 -0.334 RESID 8 (L): C 177.090 177.090 175.395 1.695 RESID 8 (L): CA 54.534 54.534 54.430 0.104 RESID 8 (L): CB 42.732 42.732 43.770 -1.038 RESID 8 (L): H 8.104 8.104 7.365 0.739 RESID 9 (R): N 121.721 121.721 119.049 2.672 RESID 9 (R): HA 4.486 4.486 4.751 -0.265 RESID 9 (R): C 176.109 176.109 174.851 1.258 RESID 9 (R): CA 55.761 55.761 56.099 -0.338 RESID 9 (R): CB 30.679 30.679 31.942 -1.263 RESID 9 (R): H 8.797 8.797 8.704 0.093 RESID 10 (S): N 112.067 112.067 114.134 -2.067 RESID 10 (S): HA 4.265 4.265 4.254 0.011 RESID 10 (S): C 178.260 178.260 173.556 4.704 RESID 10 (S): CA 55.374 55.374 57.173 -1.799 RESID 10 (S): CB 64.945 64.945 65.067 -0.122 RESID 10 (S): H 7.555 7.555 7.785 -0.230 RESID 11 (C): N 124.756 124.756 125.719 -0.963 RESID 11 (C): HA 4.198 4.198 4.305 -0.107 RESID 11 (C): CA 55.881 55.881 57.561 -1.680 RESID 11 (C): CB 30.802 30.802 27.055 3.747 RESID 11 (C): H 7.980 7.980 7.550 0.430 RESID 12 (P): HA 4.289 4.289 4.205 0.084 RESID 12 (P): C 176.179 176.179 176.269 -0.090 RESID 12 (P): CA 63.891 63.891 64.591 -0.700 RESID 12 (P): CB 31.799 31.799 31.403 0.396 RESID 13 (M): N 119.495 119.495 117.928 1.567 RESID 13 (M): HA 4.258 4.258 4.300 -0.042 RESID 13 (M): C 176.255 176.255 176.673 -0.418 RESID 13 (M): CA 57.472 57.472 57.574 -0.102 RESID 13 (M): CB 33.892 33.892 33.660 0.232 RESID 13 (M): H 8.777 8.777 7.807 0.970 RESID 14 (C): N 118.342 118.342 115.595 2.747 RESID 14 (C): HA 4.883 4.883 4.806 0.077 RESID 14 (C): C 176.154 176.154 174.618 1.536 RESID 14 (C): CA 58.426 58.426 56.960 1.466 RESID 14 (C): CB 31.194 31.194 28.125 3.069 RESID 14 (C): H 8.280 8.280 7.772 0.508 RESID 15 (Q): N 115.275 115.275 120.606 -5.331 RESID 15 (Q): HA 3.891 3.891 3.839 0.052 RESID 15 (Q): C 174.702 174.702 174.052 0.650 RESID 15 (Q): CA 57.446 57.446 56.809 0.638 RESID 15 (Q): CB 24.986 24.986 26.581 -1.595 RESID 15 (Q): H 7.680 7.680 8.130 -0.450 RESID 16 (K): N 123.016 123.016 121.063 1.953 RESID 16 (K): HA 3.885 3.885 4.320 -0.435 RESID 16 (K): C 175.463 175.463 175.329 0.134 RESID 16 (K): CA 56.823 56.823 54.860 1.963 RESID 16 (K): CB 32.909 32.909 34.027 -1.118 RESID 16 (K): H 8.187 8.187 7.377 0.810 RESID 17 (E): N 124.246 124.246 128.489 -4.243 RESID 17 (E): HA 3.852 3.852 3.995 -0.143 RESID 17 (E): CA 55.638 55.638 56.858 -1.220 RESID 17 (E): CB 30.122 30.122 29.512 0.610 RESID 17 (E): H 8.422 8.422 8.655 -0.233 RESID 18 (F): N 124.027 124.027 125.810 -1.783 RESID 18 (F): HA 4.660 4.660 4.254 0.406 RESID 18 (F): CA 54.443 54.443 58.618 -4.175 RESID 18 (F): CB 37.669 37.669 39.477 -1.808 RESID 18 (F): H 7.998 7.998 7.686 0.312 RESID 19 (A): N 129.037 129.037 125.440 3.597 RESID 19 (A): HA 4.514 4.514 4.560 -0.046 RESID 19 (A): C 176.379 176.379 176.092 0.287 RESID 19 (A): CA 50.459 50.459 50.534 -0.075 RESID 19 (A): CB 17.142 17.142 18.430 -1.288 RESID 19 (A): H 8.304 8.304 8.576 -0.272 RESID 20 (P): HA 4.300 4.300 4.427 -0.127 RESID 20 (P): C 176.955 176.955 176.335 0.620 RESID 20 (P): CA 64.247 64.247 63.017 1.230 RESID 20 (P): CB 31.452 31.452 32.597 -1.145 RESID 21 (R): N 111.617 111.617 111.719 -0.102 RESID 21 (R): HA 4.163 4.163 3.997 0.166 RESID 21 (R): C 176.779 176.779 176.090 0.689 RESID 21 (R): CA 55.705 55.705 57.043 -1.338 RESID 21 (R): CB 28.626 28.626 27.567 1.059 RESID 21 (R): H 7.599 7.599 8.418 -0.819 RESID 22 (L): N 121.114 121.114 115.391 5.723 RESID 22 (L): HA 4.319 4.319 4.469 -0.150 RESID 22 (L): C 177.933 177.933 176.624 1.309 RESID 22 (L): CA 55.270 55.270 54.987 0.283 RESID 22 (L): CB 41.182 41.182 41.742 -0.560 RESID 22 (L): H 7.512 7.512 7.541 -0.029 RESID 23 (T): N 114.258 114.258 105.746 8.512 RESID 23 (T): HA 4.360 4.360 4.684 -0.324 RESID 23 (T): C 175.139 175.139 175.304 -0.165 RESID 23 (T): CA 59.968 59.968 59.779 0.189 RESID 23 (T): CB 70.887 70.887 71.605 -0.718 RESID 23 (T): H 9.058 9.058 7.884 1.174 RESID 24 (Q): N 120.754 120.754 119.612 1.142 RESID 24 (Q): HA 3.713 3.713 4.004 -0.291 RESID 24 (Q): C 177.591 177.591 178.319 -0.728 RESID 24 (Q): CA 58.284 58.284 59.677 -1.393 RESID 24 (Q): CB 28.206 28.206 28.241 -0.035 RESID 24 (Q): H 8.835 8.835 8.813 0.021 RESID 25 (L): N 118.814 118.814 119.056 -0.242 RESID 25 (L): HA 4.142 4.142 4.223 -0.081 RESID 25 (L): C 178.984 178.984 178.217 0.767 RESID 25 (L): CA 57.811 57.811 57.532 0.279 RESID 25 (L): CB 41.439 41.439 41.290 0.149 RESID 25 (L): H 7.899 7.899 8.012 -0.113 RESID 26 (D): N 120.208 120.208 120.043 0.165 RESID 26 (D): HA 4.211 4.211 4.374 -0.163 RESID 26 (D): C 179.490 179.490 178.304 1.186 RESID 26 (D): CA 56.819 56.819 57.496 -0.677 RESID 26 (D): CB 41.224 41.224 40.570 0.654 RESID 26 (D): H 7.553 7.553 7.787 -0.234 RESID 27 (V): N 123.015 123.015 117.638 5.377 RESID 27 (V): HA 2.807 2.807 2.842 -0.035 RESID 27 (V): C 177.068 177.068 177.749 -0.681 RESID 27 (V): CA 66.385 66.385 65.556 0.829 RESID 27 (V): CB 30.940 30.940 30.659 0.281 RESID 27 (V): H 7.880 7.880 7.594 0.286 RESID 28 (D): N 120.893 120.893 120.253 0.640 RESID 28 (D): HA 4.036 4.036 4.486 -0.450 RESID 28 (D): C 177.819 177.819 179.070 -1.251 RESID 28 (D): CA 57.496 57.496 57.275 0.221 RESID 28 (D): CB 39.560 39.560 40.195 -0.635 RESID 28 (D): H 8.369 8.369 7.770 0.599 RESID 29 (S): N 112.819 112.819 116.615 -3.796 RESID 29 (S): C 177.067 177.067 176.511 0.556 RESID 29 (S): CB 62.305 62.305 63.300 -0.995 RESID 29 (S): H 7.894 7.894 8.317 -0.423 RESID 30 (H): N 120.983 120.983 121.313 -0.330 RESID 30 (H): HA 4.037 4.037 4.399 -0.362 RESID 30 (H): C 177.079 177.079 177.478 -0.399 RESID 30 (H): CA 60.141 60.141 59.414 0.727 RESID 30 (H): CB 27.086 27.086 30.222 -3.136 RESID 30 (H): H 7.619 7.619 7.649 -0.029 RESID 31 (L): N 118.614 118.614 119.567 -0.953 RESID 31 (L): HA 3.728 3.728 4.154 -0.426 RESID 31 (L): C 178.111 178.111 179.172 -1.061 RESID 31 (L): CA 57.531 57.531 57.790 -0.259 RESID 31 (L): CB 41.663 41.663 41.922 -0.259 RESID 31 (L): H 8.657 8.657 8.186 0.471 RESID 32 (A): N 119.459 119.459 121.215 -1.756 RESID 32 (A): HA 3.767 3.767 4.088 -0.321 RESID 32 (A): C 178.082 178.082 179.131 -1.049 RESID 32 (A): CA 54.601 54.601 55.564 -0.963 RESID 32 (A): CB 17.854 17.854 18.184 -0.330 RESID 32 (A): H 8.296 8.296 8.140 0.156 RESID 33 (Q): N 117.648 117.648 118.322 -0.674 RESID 33 (Q): HA 3.878 3.878 4.147 -0.269 RESID 33 (Q): C 178.653 178.653 178.147 0.506 RESID 33 (Q): CA 58.477 58.477 58.316 0.161 RESID 33 (Q): CB 27.623 27.623 27.853 -0.230 RESID 33 (Q): H 7.537 7.537 7.800 -0.263 RESID 34 (C): N 119.676 119.676 118.709 0.967 RESID 34 (C): HA 3.848 3.848 4.308 -0.460 RESID 34 (C): C 178.744 178.744 176.968 1.776 RESID 34 (C): CA 65.538 65.538 62.345 3.193 RESID 34 (C): CB 26.753 26.753 25.969 0.784 RESID 34 (C): H 8.265 8.265 8.639 -0.374 RESID 35 (L): N 122.036 122.036 122.138 -0.102 RESID 35 (L): HA 4.238 4.238 4.438 -0.200 RESID 35 (L): C 179.090 179.090 177.884 1.206 RESID 35 (L): CA 57.022 57.022 57.061 -0.039 RESID 35 (L): CB 41.168 41.168 42.276 -1.108 RESID 35 (L): H 8.764 8.764 7.370 1.394 RESID 36 (A): N 121.371 121.371 120.110 1.261 RESID 36 (A): HA 3.896 3.896 4.174 -0.278 RESID 36 (A): C 179.254 179.254 178.510 0.744 RESID 36 (A): CA 54.240 54.240 54.148 0.092 RESID 36 (A): CB 18.519 18.519 19.141 -0.622 RESID 36 (A): H 8.169 8.169 7.973 0.196 RESID 37 (E): N 114.105 114.105 118.490 -4.385 RESID 37 (E): HA 4.208 4.208 4.309 -0.101 RESID 37 (E): C 176.714 176.714 176.996 -0.282 RESID 37 (E): CA 55.830 55.830 56.027 -0.197 RESID 37 (E): CB 29.922 29.922 29.838 0.084 RESID 37 (E): H 7.374 7.374 8.313 -0.939 RESID 38 (S): N 115.555 115.555 115.854 -0.299 RESID 38 (S): HA 4.423 4.423 4.407 0.016 RESID 38 (S): C 176.119 176.119 175.057 1.062 RESID 38 (S): CA 58.229 58.229 58.542 -0.313 RESID 38 (S): CB 63.245 63.245 64.501 -1.256 RESID 38 (S): H 7.486 7.486 7.456 0.030 RESID 39 (T): N 120.165 120.165 113.440 6.725 RESID 39 (T): HA 4.148 4.148 4.507 -0.359 RESID 39 (T): C 174.936 174.936 174.142 0.794 RESID 39 (T): CA 63.523 63.523 62.493 1.030 RESID 39 (T): CB 68.170 68.170 68.971 -0.800 RESID 39 (T): H 8.894 8.894 8.386 0.508 RESID 40 (E): N 119.436 119.436 122.277 -2.841 RESID 40 (E): HA 4.471 4.471 4.612 -0.141 RESID 40 (E): C 175.888 175.888 174.985 0.903 RESID 40 (E): CA 54.035 54.035 55.806 -1.771 RESID 40 (E): CB 31.340 31.340 32.026 -0.686 RESID 40 (E): H 7.962 7.962 7.811 0.151 RESID 41 (D): N 122.486 122.486 122.141 0.345 RESID 41 (D): HA 4.489 4.489 4.886 -0.397 RESID 41 (D): C 175.466 175.466 175.234 0.232 RESID 41 (D): CA 54.124 54.124 53.800 0.324 RESID 41 (D): CB 39.747 39.747 40.500 -0.753 RESID 41 (D): H 8.748 8.748 8.667 0.081 RESID 42 (V): N 120.843 120.843 119.241 1.602 RESID 42 (V): HA 4.307 4.307 4.388 -0.081 RESID 42 (V): C 174.810 174.810 176.025 -1.215 RESID 42 (V): CA 61.108 61.108 61.452 -0.344 RESID 42 (V): CB 34.251 34.251 32.602 1.649 RESID 42 (V): H 7.506 7.506 7.764 -0.258 RESID 43 (T): N 117.225 117.225 123.374 -6.149 RESID 43 (T): HA 4.310 4.310 4.565 -0.255 RESID 43 (T): C 172.690 172.690 173.595 -0.905 RESID 43 (T): CA 60.110 60.110 62.210 -2.100 RESID 43 (T): CB 70.453 70.453 69.074 1.379 RESID 43 (T): H 8.259 8.259 8.399 -0.140 N HA C CA CB H RESID 3 (M): -1.203 -0.145 0.693 -0.231 -2.543 -0.081 RESID 4 (G): 4.874 ----- 1.214 -0.215 ----- 0.599 RESID 5 (A): -0.553 -0.451 2.264 0.313 -1.444 -0.008 RESID 6 (A): -1.323 -0.008 1.046 -0.579 -1.799 0.315 RESID 7 (A): -1.100 0.029 0.005 -2.365 0.003 -0.097 RESID 8 (L): 8.926 -0.334 1.695 0.104 -1.038 0.739 RESID 9 (R): 2.672 -0.265 1.258 -0.338 -1.263 0.093 RESID 10 (S): -2.067 0.011 4.704 -1.799 -0.122 -0.230 RESID 11 (C): -0.963 -0.107 ----- -1.680 3.747 0.430 RESID 12 (P): ----- 0.084 -0.090 -0.700 0.396 ----- RESID 13 (M): 1.567 -0.042 -0.418 -0.102 0.232 0.970 RESID 14 (C): 2.747 0.077 1.536 1.466 3.069 0.508 RESID 15 (Q): -5.331 0.052 0.650 0.638 -1.595 -0.450 RESID 16 (K): 1.953 -0.435 0.134 1.963 -1.118 0.810 RESID 17 (E): -4.243 -0.143 ----- -1.220 0.610 -0.233 RESID 18 (F): -1.783 0.406 ----- -4.175 -1.808 0.312 RESID 19 (A): 3.597 -0.046 0.287 -0.075 -1.288 -0.272 RESID 20 (P): ----- -0.127 0.620 1.230 -1.145 ----- RESID 21 (R): -0.102 0.166 0.689 -1.338 1.059 -0.819 RESID 22 (L): 5.723 -0.150 1.309 0.283 -0.560 -0.029 RESID 23 (T): 8.512 -0.324 -0.165 0.189 -0.718 1.174 RESID 24 (Q): 1.142 -0.291 -0.728 -1.393 -0.035 0.021 RESID 25 (L): -0.242 -0.081 0.767 0.279 0.149 -0.113 RESID 26 (D): 0.165 -0.163 1.186 -0.677 0.654 -0.234 RESID 27 (V): 5.377 -0.035 -0.681 0.829 0.281 0.286 RESID 28 (D): 0.640 -0.450 -1.251 0.221 -0.635 0.599 RESID 29 (S): -3.796 ----- 0.556 ----- -0.995 -0.423 RESID 30 (H): -0.330 -0.362 -0.399 0.727 -3.136 -0.029 RESID 31 (L): -0.953 -0.426 -1.061 -0.259 -0.259 0.471 RESID 32 (A): -1.756 -0.321 -1.049 -0.963 -0.330 0.156 RESID 33 (Q): -0.674 -0.269 0.506 0.161 -0.230 -0.263 RESID 34 (C): 0.967 -0.460 1.776 3.193 0.784 -0.374 RESID 35 (L): -0.102 -0.200 1.206 -0.039 -1.108 1.394 RESID 36 (A): 1.261 -0.278 0.744 0.092 -0.622 0.196 RESID 37 (E): -4.385 -0.101 -0.282 -0.197 0.084 -0.939 RESID 38 (S): -0.299 0.016 1.062 -0.313 -1.256 0.030 RESID 39 (T): 6.725 -0.359 0.794 1.030 -0.800 0.508 RESID 40 (E): -2.841 -0.141 0.903 -1.771 -0.686 0.151 RESID 41 (D): 0.345 -0.397 0.232 0.324 -0.753 0.081 RESID 42 (V): 1.602 -0.081 -1.215 -0.344 1.649 -0.258 RESID 43 (T): -6.149 -0.255 -0.905 -2.100 1.379 -0.140 DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 39 Average Difference: -0.477 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 41 Average Difference: 0.154 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 39 Average Difference: -0.584 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 40 Average Difference: 0.246 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 40 Average Difference: 0.330 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 39 Average Difference: -0.124 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.402 2.987 RESID 3 (M): N 122.082 122.082 122.653 -0.571 RESID 3 (M): HA 4.412 4.412 4.288 0.124 RESID 3 (M): C 176.544 176.544 175.948 0.596 RESID 3 (M): CA 54.967 54.967 55.156 -0.189 RESID 3 (M): CB 31.913 31.913 31.150 0.763 RESID 3 (M): H 8.448 8.448 8.210 0.238 RESID 4 (G): N 110.366 110.366 109.238 1.128 RESID 4 (G): C 173.781 173.781 172.938 0.843 RESID 4 (G): CA 44.584 44.584 45.414 -0.830 RESID 4 (G): H 8.459 8.459 8.011 0.448 RESID 5 (A): N 124.049 124.049 126.976 -2.927 RESID 5 (A): HA 4.297 4.297 4.787 -0.490 RESID 5 (A): C 177.465 177.465 175.455 2.010 RESID 5 (A): CA 51.884 51.884 51.024 0.860 RESID 5 (A): CB 18.921 18.921 18.350 0.571 RESID 5 (A): H 8.253 8.253 8.528 -0.275 RESID 6 (A): N 123.132 123.132 123.149 -0.017 RESID 6 (A): HA 4.281 4.281 4.381 -0.100 RESID 6 (A): C 177.249 177.249 176.221 1.028 RESID 6 (A): CA 51.851 51.851 51.849 0.002 RESID 6 (A): CB 18.877 18.877 20.631 -1.754 RESID 6 (A): H 8.322 8.322 7.428 0.894 RESID 7 (A): N 123.675 123.675 121.275 2.400 RESID 7 (A): HA 4.263 4.263 4.250 0.013 RESID 7 (A): C 177.348 177.348 177.305 0.043 RESID 7 (A): CA 51.585 51.585 54.107 -2.522 RESID 7 (A): CB 18.799 18.799 19.075 -0.276 RESID 7 (A): H 8.231 8.231 8.403 -0.172 RESID 8 (L): N 121.187 121.187 115.829 5.358 RESID 8 (L): HA 4.389 4.389 4.645 -0.256 RESID 8 (L): C 177.090 177.090 176.125 0.965 RESID 8 (L): CA 54.534 54.534 54.118 0.416 RESID 8 (L): CB 42.732 42.732 43.858 -1.127 RESID 8 (L): H 8.104 8.104 7.414 0.690 RESID 9 (R): N 121.721 121.721 120.380 1.341 RESID 9 (R): HA 4.486 4.486 4.509 -0.023 RESID 9 (R): C 176.109 176.109 174.919 1.190 RESID 9 (R): CA 55.761 55.761 56.082 -0.321 RESID 9 (R): CB 30.679 30.679 30.954 -0.275 RESID 9 (R): H 8.797 8.797 8.666 0.131 RESID 10 (S): N 112.067 112.067 114.514 -2.447 RESID 10 (S): HA 4.265 4.265 4.152 0.113 RESID 10 (S): C 178.260 178.260 173.270 4.990 RESID 10 (S): CA 55.374 55.374 57.020 -1.646 RESID 10 (S): CB 64.945 64.945 65.144 -0.199 RESID 10 (S): H 7.555 7.555 7.668 -0.113 RESID 11 (C): N 124.756 124.756 125.715 -0.959 RESID 11 (C): HA 4.198 4.198 4.261 -0.063 RESID 11 (C): CA 55.881 55.881 57.790 -1.909 RESID 11 (C): CB 30.802 30.802 26.815 3.987 RESID 11 (C): H 7.980 7.980 7.634 0.346 RESID 12 (P): HA 4.289 4.289 4.246 0.043 RESID 12 (P): C 176.179 176.179 176.070 0.109 RESID 12 (P): CA 63.891 63.891 64.690 -0.799 RESID 12 (P): CB 31.799 31.799 31.444 0.355 RESID 13 (M): N 119.495 119.495 117.530 1.965 RESID 13 (M): HA 4.258 4.258 4.427 -0.169 RESID 13 (M): C 176.255 176.255 176.912 -0.657 RESID 13 (M): CA 57.472 57.472 57.335 0.137 RESID 13 (M): CB 33.892 33.892 33.560 0.332 RESID 13 (M): H 8.777 8.777 7.817 0.960 RESID 14 (C): N 118.342 118.342 115.775 2.567 RESID 14 (C): HA 4.883 4.883 4.838 0.045 RESID 14 (C): C 176.154 176.154 174.484 1.670 RESID 14 (C): CA 58.426 58.426 57.250 1.176 RESID 14 (C): CB 31.194 31.194 28.145 3.049 RESID 14 (C): H 8.280 8.280 7.678 0.602 RESID 15 (Q): N 115.275 115.275 120.122 -4.847 RESID 15 (Q): HA 3.891 3.891 3.823 0.068 RESID 15 (Q): C 174.702 174.702 173.920 0.782 RESID 15 (Q): CA 57.446 57.446 56.774 0.672 RESID 15 (Q): CB 24.986 24.986 26.869 -1.883 RESID 15 (Q): H 7.680 7.680 8.038 -0.358 RESID 16 (K): N 123.016 123.016 121.916 1.100 RESID 16 (K): HA 3.885 3.885 4.393 -0.508 RESID 16 (K): C 175.463 175.463 175.520 -0.057 RESID 16 (K): CA 56.823 56.823 54.843 1.980 RESID 16 (K): CB 32.909 32.909 33.775 -0.866 RESID 16 (K): H 8.187 8.187 7.368 0.819 RESID 17 (E): N 124.246 124.246 128.552 -4.306 RESID 17 (E): HA 3.852 3.852 3.971 -0.119 RESID 17 (E): CA 55.638 55.638 57.181 -1.543 RESID 17 (E): CB 30.122 30.122 29.007 1.115 RESID 17 (E): H 8.422 8.422 8.701 -0.279 RESID 18 (F): N 124.027 124.027 124.175 -0.148 RESID 18 (F): HA 4.660 4.660 4.256 0.404 RESID 18 (F): CA 54.443 54.443 58.197 -3.754 RESID 18 (F): CB 37.669 37.669 39.224 -1.555 RESID 18 (F): H 7.998 7.998 7.466 0.532 RESID 19 (A): N 129.037 129.037 125.384 3.653 RESID 19 (A): HA 4.514 4.514 4.345 0.169 RESID 19 (A): C 176.379 176.379 175.828 0.551 RESID 19 (A): CA 50.459 50.459 51.275 -0.816 RESID 19 (A): CB 17.142 17.142 18.073 -0.931 RESID 19 (A): H 8.304 8.304 8.601 -0.297 RESID 20 (P): HA 4.300 4.300 4.420 -0.120 RESID 20 (P): C 176.955 176.955 176.506 0.449 RESID 20 (P): CA 64.247 64.247 62.710 1.537 RESID 20 (P): CB 31.452 31.452 32.533 -1.081 RESID 21 (R): N 111.617 111.617 113.688 -2.071 RESID 21 (R): HA 4.163 4.163 3.919 0.244 RESID 21 (R): C 176.779 176.779 175.181 1.598 RESID 21 (R): CA 55.705 55.705 57.234 -1.529 RESID 21 (R): CB 28.626 28.626 28.067 0.559 RESID 21 (R): H 7.599 7.599 8.544 -0.945 RESID 22 (L): N 121.114 121.114 115.167 5.947 RESID 22 (L): HA 4.319 4.319 4.622 -0.303 RESID 22 (L): C 177.933 177.933 176.465 1.468 RESID 22 (L): CA 55.270 55.270 53.701 1.569 RESID 22 (L): CB 41.182 41.182 42.856 -1.674 RESID 22 (L): H 7.512 7.512 7.729 -0.217 RESID 23 (T): N 114.258 114.258 105.569 8.689 RESID 23 (T): HA 4.360 4.360 4.642 -0.282 RESID 23 (T): C 175.139 175.139 175.092 0.047 RESID 23 (T): CA 59.968 59.968 59.378 0.590 RESID 23 (T): CB 70.887 70.887 71.382 -0.494 RESID 23 (T): H 9.058 9.058 7.736 1.322 RESID 24 (Q): N 120.754 120.754 120.107 0.647 RESID 24 (Q): HA 3.713 3.713 4.083 -0.370 RESID 24 (Q): C 177.591 177.591 178.100 -0.509 RESID 24 (Q): CA 58.284 58.284 59.223 -0.939 RESID 24 (Q): CB 28.206 28.206 27.980 0.226 RESID 24 (Q): H 8.835 8.835 8.915 -0.080 RESID 25 (L): N 118.814 118.814 118.873 -0.059 RESID 25 (L): HA 4.142 4.142 4.171 -0.029 RESID 25 (L): C 178.984 178.984 178.287 0.697 RESID 25 (L): CA 57.811 57.811 57.668 0.143 RESID 25 (L): CB 41.439 41.439 41.449 -0.010 RESID 25 (L): H 7.899 7.899 7.969 -0.070 RESID 26 (D): N 120.208 120.208 119.890 0.318 RESID 26 (D): HA 4.211 4.211 4.288 -0.077 RESID 26 (D): C 179.490 179.490 178.233 1.257 RESID 26 (D): CA 56.819 56.819 58.217 -1.398 RESID 26 (D): CB 41.224 41.224 40.747 0.477 RESID 26 (D): H 7.553 7.553 7.749 -0.196 RESID 27 (V): N 123.015 123.015 117.568 5.447 RESID 27 (V): HA 2.807 2.807 2.672 0.135 RESID 27 (V): C 177.068 177.068 177.612 -0.544 RESID 27 (V): CA 66.385 66.385 66.302 0.083 RESID 27 (V): CB 30.940 30.940 31.055 -0.115 RESID 27 (V): H 7.880 7.880 7.510 0.370 RESID 28 (D): N 120.893 120.893 120.022 0.871 RESID 28 (D): HA 4.036 4.036 4.498 -0.462 RESID 28 (D): C 177.819 177.819 179.092 -1.273 RESID 28 (D): CA 57.496 57.496 57.137 0.359 RESID 28 (D): CB 39.560 39.560 40.113 -0.553 RESID 28 (D): H 8.369 8.369 7.823 0.546 RESID 29 (S): N 112.819 112.819 116.382 -3.563 RESID 29 (S): C 177.067 177.067 176.568 0.499 RESID 29 (S): CB 62.305 62.305 63.278 -0.973 RESID 29 (S): H 7.894 7.894 8.243 -0.349 RESID 30 (H): N 120.983 120.983 121.705 -0.722 RESID 30 (H): HA 4.037 4.037 4.452 -0.415 RESID 30 (H): C 177.079 177.079 177.741 -0.662 RESID 30 (H): CA 60.141 60.141 59.070 1.071 RESID 30 (H): CB 27.086 27.086 30.127 -3.041 RESID 30 (H): H 7.619 7.619 7.587 0.032 RESID 31 (L): N 118.614 118.614 120.048 -1.434 RESID 31 (L): HA 3.728 3.728 4.135 -0.407 RESID 31 (L): C 178.111 178.111 179.118 -1.007 RESID 31 (L): CA 57.531 57.531 58.062 -0.531 RESID 31 (L): CB 41.663 41.663 41.826 -0.163 RESID 31 (L): H 8.657 8.657 8.278 0.379 RESID 32 (A): N 119.459 119.459 120.414 -0.955 RESID 32 (A): HA 3.767 3.767 4.090 -0.323 RESID 32 (A): C 178.082 178.082 179.656 -1.574 RESID 32 (A): CA 54.601 54.601 55.194 -0.593 RESID 32 (A): CB 17.854 17.854 18.173 -0.319 RESID 32 (A): H 8.296 8.296 8.138 0.158 RESID 33 (Q): N 117.648 117.648 118.631 -0.983 RESID 33 (Q): HA 3.878 3.878 4.020 -0.142 RESID 33 (Q): C 178.653 178.653 178.205 0.448 RESID 33 (Q): CA 58.477 58.477 58.534 -0.057 RESID 33 (Q): CB 27.623 27.623 28.700 -1.077 RESID 33 (Q): H 7.537 7.537 7.599 -0.062 RESID 34 (C): N 119.676 119.676 119.538 0.138 RESID 34 (C): HA 3.848 3.848 4.093 -0.245 RESID 34 (C): C 178.744 178.744 177.959 0.785 RESID 34 (C): CA 65.538 65.538 63.375 2.163 RESID 34 (C): CB 26.753 26.753 26.325 0.429 RESID 34 (C): H 8.265 8.265 8.523 -0.258 RESID 35 (L): N 122.036 122.036 121.007 1.029 RESID 35 (L): HA 4.238 4.238 3.919 0.319 RESID 35 (L): C 179.090 179.090 179.455 -0.365 RESID 35 (L): CA 57.022 57.022 58.079 -1.057 RESID 35 (L): CB 41.168 41.168 41.589 -0.421 RESID 35 (L): H 8.764 8.764 7.776 0.988 RESID 36 (A): N 121.371 121.371 120.216 1.155 RESID 36 (A): HA 3.896 3.896 4.094 -0.198 RESID 36 (A): C 179.254 179.254 178.614 0.640 RESID 36 (A): CA 54.240 54.240 54.373 -0.133 RESID 36 (A): CB 18.519 18.519 18.632 -0.113 RESID 36 (A): H 8.169 8.169 7.832 0.337 RESID 37 (E): N 114.105 114.105 115.869 -1.764 RESID 37 (E): HA 4.208 4.208 4.453 -0.245 RESID 37 (E): C 176.714 176.714 175.794 0.920 RESID 37 (E): CA 55.830 55.830 56.064 -0.234 RESID 37 (E): CB 29.922 29.922 30.319 -0.397 RESID 37 (E): H 7.374 7.374 7.961 -0.587 RESID 38 (S): N 115.555 115.555 114.556 0.999 RESID 38 (S): HA 4.423 4.423 4.617 -0.194 RESID 38 (S): C 176.119 176.119 173.782 2.337 RESID 38 (S): CA 58.229 58.229 57.387 0.842 RESID 38 (S): CB 63.245 63.245 64.738 -1.493 RESID 38 (S): H 7.486 7.486 7.980 -0.494 RESID 39 (T): N 120.165 120.165 115.046 5.119 RESID 39 (T): HA 4.148 4.148 4.570 -0.422 RESID 39 (T): C 174.936 174.936 175.263 -0.327 RESID 39 (T): CA 63.523 63.523 62.690 0.833 RESID 39 (T): CB 68.170 68.170 69.222 -1.052 RESID 39 (T): H 8.894 8.894 8.286 0.608 RESID 40 (E): N 119.436 119.436 121.967 -2.531 RESID 40 (E): HA 4.471 4.471 4.153 0.318 RESID 40 (E): C 175.888 175.888 176.262 -0.374 RESID 40 (E): CA 54.035 54.035 57.681 -3.647 RESID 40 (E): CB 31.340 31.340 29.770 1.570 RESID 40 (E): H 7.962 7.962 8.036 -0.074 RESID 41 (D): N 122.486 122.486 118.525 3.961 RESID 41 (D): HA 4.489 4.489 4.528 -0.039 RESID 41 (D): C 175.466 175.466 175.104 0.362 RESID 41 (D): CA 54.124 54.124 54.270 -0.145 RESID 41 (D): CB 39.747 39.747 40.011 -0.265 RESID 41 (D): H 8.748 8.748 8.501 0.247 RESID 42 (V): N 120.843 120.843 114.618 6.225 RESID 42 (V): HA 4.307 4.307 4.289 0.018 RESID 42 (V): C 174.810 174.810 176.051 -1.241 RESID 42 (V): CA 61.108 61.108 61.420 -0.312 RESID 42 (V): CB 34.251 34.251 32.386 1.865 RESID 42 (V): H 7.506 7.506 7.867 -0.361 RESID 43 (T): N 117.225 117.225 119.236 -2.011 RESID 43 (T): HA 4.310 4.310 4.580 -0.270 RESID 43 (T): C 172.690 172.690 173.843 -1.153 RESID 43 (T): CA 60.110 60.110 62.184 -2.074 RESID 43 (T): CB 70.453 70.453 69.176 1.277 RESID 43 (T): H 8.259 8.259 8.363 -0.104 N HA C CA CB H RESID 3 (M): -0.571 0.124 0.596 -0.189 0.763 0.238 RESID 4 (G): 1.128 ----- 0.843 -0.830 ----- 0.448 RESID 5 (A): -2.927 -0.490 2.010 0.860 0.571 -0.275 RESID 6 (A): -0.017 -0.100 1.028 0.002 -1.754 0.894 RESID 7 (A): 2.400 0.013 0.043 -2.522 -0.276 -0.172 RESID 8 (L): 5.358 -0.256 0.965 0.416 -1.127 0.690 RESID 9 (R): 1.341 -0.023 1.190 -0.321 -0.275 0.131 RESID 10 (S): -2.447 0.113 4.990 -1.646 -0.199 -0.113 RESID 11 (C): -0.959 -0.063 ----- -1.909 3.987 0.346 RESID 12 (P): ----- 0.043 0.109 -0.799 0.355 ----- RESID 13 (M): 1.965 -0.169 -0.657 0.137 0.332 0.960 RESID 14 (C): 2.567 0.045 1.670 1.176 3.049 0.602 RESID 15 (Q): -4.847 0.068 0.782 0.672 -1.883 -0.358 RESID 16 (K): 1.100 -0.508 -0.057 1.980 -0.866 0.819 RESID 17 (E): -4.306 -0.119 ----- -1.543 1.115 -0.279 RESID 18 (F): -0.148 0.404 ----- -3.754 -1.555 0.532 RESID 19 (A): 3.653 0.169 0.551 -0.816 -0.931 -0.297 RESID 20 (P): ----- -0.120 0.449 1.537 -1.081 ----- RESID 21 (R): -2.071 0.244 1.598 -1.529 0.559 -0.945 RESID 22 (L): 5.947 -0.303 1.468 1.569 -1.674 -0.217 RESID 23 (T): 8.689 -0.282 0.047 0.590 -0.494 1.322 RESID 24 (Q): 0.647 -0.370 -0.509 -0.939 0.226 -0.080 RESID 25 (L): -0.059 -0.029 0.697 0.143 -0.010 -0.070 RESID 26 (D): 0.318 -0.077 1.257 -1.398 0.477 -0.196 RESID 27 (V): 5.447 0.135 -0.544 0.083 -0.115 0.370 RESID 28 (D): 0.871 -0.462 -1.273 0.359 -0.553 0.546 RESID 29 (S): -3.563 ----- 0.499 ----- -0.973 -0.349 RESID 30 (H): -0.722 -0.415 -0.662 1.071 -3.041 0.032 RESID 31 (L): -1.434 -0.407 -1.007 -0.531 -0.163 0.379 RESID 32 (A): -0.955 -0.323 -1.574 -0.593 -0.319 0.158 RESID 33 (Q): -0.983 -0.142 0.448 -0.057 -1.077 -0.062 RESID 34 (C): 0.138 -0.245 0.785 2.163 0.429 -0.258 RESID 35 (L): 1.029 0.319 -0.365 -1.057 -0.421 0.988 RESID 36 (A): 1.155 -0.198 0.640 -0.133 -0.113 0.337 RESID 37 (E): -1.764 -0.245 0.920 -0.234 -0.397 -0.587 RESID 38 (S): 0.999 -0.194 2.337 0.842 -1.493 -0.494 RESID 39 (T): 5.119 -0.422 -0.327 0.833 -1.052 0.608 RESID 40 (E): -2.531 0.318 -0.374 -3.647 1.570 -0.074 RESID 41 (D): 3.961 -0.039 0.362 -0.145 -0.265 0.247 RESID 42 (V): 6.225 0.018 -1.241 -0.312 1.865 -0.361 RESID 43 (T): -2.011 -0.270 -1.153 -2.074 1.277 -0.104 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 39 Average Difference: -0.711 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 41 Average Difference: 0.104 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 39 Average Difference: -0.501 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 40 Average Difference: 0.314 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 40 Average Difference: 0.138 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 39 Average Difference: -0.137 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 174.704 2.685 RESID 3 (M): N 122.082 122.082 115.983 6.099 RESID 3 (M): HA 4.412 4.412 4.667 -0.255 RESID 3 (M): C 176.544 176.544 175.525 1.019 RESID 3 (M): CA 54.967 54.967 54.507 0.460 RESID 3 (M): CB 31.913 31.913 35.552 -3.639 RESID 3 (M): H 8.448 8.448 7.778 0.670 RESID 4 (G): N 110.366 110.366 109.003 1.363 RESID 4 (G): C 173.781 173.781 173.361 0.420 RESID 4 (G): CA 44.584 44.584 44.927 -0.343 RESID 4 (G): H 8.459 8.459 8.566 -0.107 RESID 5 (A): N 124.049 124.049 122.928 1.121 RESID 5 (A): HA 4.297 4.297 3.984 0.313 RESID 5 (A): C 177.465 177.465 175.427 2.038 RESID 5 (A): CA 51.884 51.884 52.591 -0.707 RESID 5 (A): CB 18.921 18.921 17.980 0.941 RESID 5 (A): H 8.253 8.253 8.455 -0.202 RESID 6 (A): N 123.132 123.132 117.739 5.393 RESID 6 (A): HA 4.281 4.281 4.568 -0.287 RESID 6 (A): C 177.249 177.249 175.991 1.258 RESID 6 (A): CA 51.851 51.851 51.737 0.114 RESID 6 (A): CB 18.877 18.877 20.118 -1.241 RESID 6 (A): H 8.322 8.322 7.415 0.907 RESID 7 (A): N 123.675 123.675 123.266 0.409 RESID 7 (A): HA 4.263 4.263 4.315 -0.052 RESID 7 (A): C 177.348 177.348 177.154 0.194 RESID 7 (A): CA 51.585 51.585 54.041 -2.456 RESID 7 (A): CB 18.799 18.799 19.404 -0.605 RESID 7 (A): H 8.231 8.231 8.665 -0.434 RESID 8 (L): N 121.187 121.187 114.207 6.980 RESID 8 (L): HA 4.389 4.389 4.773 -0.384 RESID 8 (L): C 177.090 177.090 175.959 1.131 RESID 8 (L): CA 54.534 54.534 53.924 0.610 RESID 8 (L): CB 42.732 42.732 44.246 -1.514 RESID 8 (L): H 8.104 8.104 7.601 0.503 RESID 9 (R): N 121.721 121.721 118.023 3.698 RESID 9 (R): HA 4.486 4.486 4.677 -0.191 RESID 9 (R): C 176.109 176.109 175.186 0.923 RESID 9 (R): CA 55.761 55.761 56.395 -0.634 RESID 9 (R): CB 30.679 30.679 31.232 -0.553 RESID 9 (R): H 8.797 8.797 8.676 0.121 RESID 10 (S): N 112.067 112.067 114.929 -2.862 RESID 10 (S): HA 4.265 4.265 4.059 0.206 RESID 10 (S): C 178.260 178.260 173.579 4.681 RESID 10 (S): CA 55.374 55.374 56.879 -1.505 RESID 10 (S): CB 64.945 64.945 65.339 -0.394 RESID 10 (S): H 7.555 7.555 7.773 -0.218 RESID 11 (C): N 124.756 124.756 125.849 -1.093 RESID 11 (C): HA 4.198 4.198 4.387 -0.189 RESID 11 (C): CA 55.881 55.881 57.470 -1.589 RESID 11 (C): CB 30.802 30.802 27.228 3.574 RESID 11 (C): H 7.980 7.980 7.672 0.308 RESID 12 (P): HA 4.289 4.289 4.240 0.049 RESID 12 (P): C 176.179 176.179 176.333 -0.154 RESID 12 (P): CA 63.891 63.891 64.712 -0.821 RESID 12 (P): CB 31.799 31.799 31.510 0.289 RESID 13 (M): N 119.495 119.495 117.214 2.281 RESID 13 (M): HA 4.258 4.258 4.332 -0.074 RESID 13 (M): C 176.255 176.255 177.082 -0.827 RESID 13 (M): CA 57.472 57.472 57.598 -0.126 RESID 13 (M): CB 33.892 33.892 32.872 1.020 RESID 13 (M): H 8.777 8.777 7.739 1.038 RESID 14 (C): N 118.342 118.342 114.099 4.243 RESID 14 (C): HA 4.883 4.883 4.795 0.088 RESID 14 (C): C 176.154 176.154 174.742 1.412 RESID 14 (C): CA 58.426 58.426 57.116 1.310 RESID 14 (C): CB 31.194 31.194 28.363 2.831 RESID 14 (C): H 8.280 8.280 7.768 0.512 RESID 15 (Q): N 115.275 115.275 119.153 -3.878 RESID 15 (Q): HA 3.891 3.891 3.830 0.061 RESID 15 (Q): C 174.702 174.702 174.128 0.574 RESID 15 (Q): CA 57.446 57.446 57.026 0.420 RESID 15 (Q): CB 24.986 24.986 26.240 -1.254 RESID 15 (Q): H 7.680 7.680 8.152 -0.472 RESID 16 (K): N 123.016 123.016 120.914 2.102 RESID 16 (K): HA 3.885 3.885 4.351 -0.466 RESID 16 (K): C 175.463 175.463 175.196 0.267 RESID 16 (K): CA 56.823 56.823 54.821 2.002 RESID 16 (K): CB 32.909 32.909 34.236 -1.327 RESID 16 (K): H 8.187 8.187 7.361 0.826 RESID 17 (E): N 124.246 124.246 127.387 -3.141 RESID 17 (E): HA 3.852 3.852 4.013 -0.161 RESID 17 (E): CA 55.638 55.638 57.286 -1.648 RESID 17 (E): CB 30.122 30.122 29.499 0.623 RESID 17 (E): H 8.422 8.422 8.616 -0.194 RESID 18 (F): N 124.027 124.027 124.959 -0.932 RESID 18 (F): HA 4.660 4.660 4.341 0.319 RESID 18 (F): CA 54.443 54.443 57.398 -2.955 RESID 18 (F): CB 37.669 37.669 39.547 -1.879 RESID 18 (F): H 7.998 7.998 7.674 0.324 RESID 19 (A): N 129.037 129.037 125.144 3.893 RESID 19 (A): HA 4.514 4.514 4.367 0.147 RESID 19 (A): C 176.379 176.379 175.985 0.394 RESID 19 (A): CA 50.459 50.459 51.266 -0.807 RESID 19 (A): CB 17.142 17.142 18.183 -1.041 RESID 19 (A): H 8.304 8.304 8.532 -0.228 RESID 20 (P): HA 4.300 4.300 4.415 -0.115 RESID 20 (P): C 176.955 176.955 176.579 0.376 RESID 20 (P): CA 64.247 64.247 62.878 1.369 RESID 20 (P): CB 31.452 31.452 32.504 -1.052 RESID 21 (R): N 111.617 111.617 114.329 -2.712 RESID 21 (R): HA 4.163 4.163 3.855 0.308 RESID 21 (R): C 176.779 176.779 175.206 1.573 RESID 21 (R): CA 55.705 55.705 57.004 -1.299 RESID 21 (R): CB 28.626 28.626 27.702 0.924 RESID 21 (R): H 7.599 7.599 8.426 -0.827 RESID 22 (L): N 121.114 121.114 114.468 6.646 RESID 22 (L): HA 4.319 4.319 4.926 -0.607 RESID 22 (L): C 177.933 177.933 177.411 0.522 RESID 22 (L): CA 55.270 55.270 53.182 2.088 RESID 22 (L): CB 41.182 41.182 42.759 -1.577 RESID 22 (L): H 7.512 7.512 7.693 -0.181 RESID 23 (T): N 114.258 114.258 107.106 7.152 RESID 23 (T): HA 4.360 4.360 4.731 -0.371 RESID 23 (T): C 175.139 175.139 175.337 -0.198 RESID 23 (T): CA 59.968 59.968 59.284 0.684 RESID 23 (T): CB 70.887 70.887 71.693 -0.806 RESID 23 (T): H 9.058 9.058 8.277 0.781 RESID 24 (Q): N 120.754 120.754 120.166 0.588 RESID 24 (Q): HA 3.713 3.713 3.990 -0.277 RESID 24 (Q): C 177.591 177.591 178.049 -0.458 RESID 24 (Q): CA 58.284 58.284 60.110 -1.826 RESID 24 (Q): CB 28.206 28.206 28.163 0.043 RESID 24 (Q): H 8.835 8.835 8.907 -0.072 RESID 25 (L): N 118.814 118.814 119.027 -0.213 RESID 25 (L): HA 4.142 4.142 4.183 -0.041 RESID 25 (L): C 178.984 178.984 178.039 0.945 RESID 25 (L): CA 57.811 57.811 57.851 -0.040 RESID 25 (L): CB 41.439 41.439 40.877 0.562 RESID 25 (L): H 7.899 7.899 8.308 -0.409 RESID 26 (D): N 120.208 120.208 119.306 0.902 RESID 26 (D): HA 4.211 4.211 4.280 -0.069 RESID 26 (D): C 179.490 179.490 178.871 0.619 RESID 26 (D): CA 56.819 56.819 57.673 -0.854 RESID 26 (D): CB 41.224 41.224 40.291 0.933 RESID 26 (D): H 7.553 7.553 7.776 -0.223 RESID 27 (V): N 123.015 123.015 119.533 3.482 RESID 27 (V): HA 2.807 2.807 2.891 -0.084 RESID 27 (V): C 177.068 177.068 177.561 -0.493 RESID 27 (V): CA 66.385 66.385 66.825 -0.440 RESID 27 (V): CB 30.940 30.940 31.541 -0.601 RESID 27 (V): H 7.880 7.880 7.547 0.333 RESID 28 (D): N 120.893 120.893 120.108 0.785 RESID 28 (D): HA 4.036 4.036 4.317 -0.281 RESID 28 (D): C 177.819 177.819 179.112 -1.293 RESID 28 (D): CA 57.496 57.496 57.289 0.206 RESID 28 (D): CB 39.560 39.560 39.862 -0.302 RESID 28 (D): H 8.369 8.369 7.963 0.406 RESID 29 (S): N 112.819 112.819 115.611 -2.792 RESID 29 (S): C 177.067 177.067 176.542 0.525 RESID 29 (S): CB 62.305 62.305 63.203 -0.898 RESID 29 (S): H 7.894 7.894 8.459 -0.565 RESID 30 (H): N 120.983 120.983 122.251 -1.268 RESID 30 (H): HA 4.037 4.037 4.648 -0.611 RESID 30 (H): C 177.079 177.079 177.732 -0.653 RESID 30 (H): CA 60.141 60.141 59.046 1.095 RESID 30 (H): CB 27.086 27.086 29.953 -2.867 RESID 30 (H): H 7.619 7.619 7.641 -0.022 RESID 31 (L): N 118.614 118.614 121.043 -2.429 RESID 31 (L): HA 3.728 3.728 4.138 -0.410 RESID 31 (L): C 178.111 178.111 179.006 -0.895 RESID 31 (L): CA 57.531 57.531 58.123 -0.592 RESID 31 (L): CB 41.663 41.663 41.059 0.604 RESID 31 (L): H 8.657 8.657 8.264 0.393 RESID 32 (A): N 119.459 119.459 120.121 -0.662 RESID 32 (A): HA 3.767 3.767 4.028 -0.261 RESID 32 (A): C 178.082 178.082 179.894 -1.812 RESID 32 (A): CA 54.601 54.601 55.553 -0.952 RESID 32 (A): CB 17.854 17.854 18.243 -0.389 RESID 32 (A): H 8.296 8.296 8.122 0.174 RESID 33 (Q): N 117.648 117.648 118.582 -0.934 RESID 33 (Q): HA 3.878 3.878 4.004 -0.126 RESID 33 (Q): C 178.653 178.653 178.206 0.447 RESID 33 (Q): CA 58.477 58.477 58.622 -0.145 RESID 33 (Q): CB 27.623 27.623 28.515 -0.892 RESID 33 (Q): H 7.537 7.537 7.462 0.075 RESID 34 (C): N 119.676 119.676 119.433 0.243 RESID 34 (C): HA 3.848 3.848 4.112 -0.264 RESID 34 (C): C 178.744 178.744 177.832 0.912 RESID 34 (C): CA 65.538 65.538 63.434 2.104 RESID 34 (C): CB 26.753 26.753 26.332 0.421 RESID 34 (C): H 8.265 8.265 8.510 -0.245 RESID 35 (L): N 122.036 122.036 122.286 -0.250 RESID 35 (L): HA 4.238 4.238 4.100 0.138 RESID 35 (L): C 179.090 179.090 179.190 -0.100 RESID 35 (L): CA 57.022 57.022 58.072 -1.050 RESID 35 (L): CB 41.168 41.168 41.654 -0.486 RESID 35 (L): H 8.764 8.764 8.266 0.498 RESID 36 (A): N 121.371 121.371 120.209 1.162 RESID 36 (A): HA 3.896 3.896 4.141 -0.245 RESID 36 (A): C 179.254 179.254 178.432 0.822 RESID 36 (A): CA 54.240 54.240 54.378 -0.138 RESID 36 (A): CB 18.519 18.519 18.529 -0.010 RESID 36 (A): H 8.169 8.169 7.920 0.249 RESID 37 (E): N 114.105 114.105 115.718 -1.613 RESID 37 (E): HA 4.208 4.208 4.446 -0.238 RESID 37 (E): C 176.714 176.714 175.746 0.968 RESID 37 (E): CA 55.830 55.830 56.125 -0.295 RESID 37 (E): CB 29.922 29.922 30.567 -0.645 RESID 37 (E): H 7.374 7.374 7.925 -0.551 RESID 38 (S): N 115.555 115.555 114.954 0.601 RESID 38 (S): HA 4.423 4.423 4.636 -0.213 RESID 38 (S): C 176.119 176.119 174.359 1.760 RESID 38 (S): CA 58.229 58.229 57.357 0.872 RESID 38 (S): CB 63.245 63.245 64.927 -1.682 RESID 38 (S): H 7.486 7.486 7.731 -0.245 RESID 39 (T): N 120.165 120.165 113.425 6.740 RESID 39 (T): HA 4.148 4.148 4.482 -0.334 RESID 39 (T): C 174.936 174.936 174.368 0.568 RESID 39 (T): CA 63.523 63.523 61.569 1.954 RESID 39 (T): CB 68.170 68.170 69.185 -1.015 RESID 39 (T): H 8.894 8.894 8.314 0.580 RESID 40 (E): N 119.436 119.436 123.243 -3.807 RESID 40 (E): HA 4.471 4.471 4.552 -0.081 RESID 40 (E): C 175.888 175.888 175.610 0.278 RESID 40 (E): CA 54.035 54.035 55.688 -1.653 RESID 40 (E): CB 31.340 31.340 30.403 0.937 RESID 40 (E): H 7.962 7.962 7.801 0.161 RESID 41 (D): N 122.486 122.486 126.457 -3.971 RESID 41 (D): HA 4.489 4.489 4.810 -0.321 RESID 41 (D): C 175.466 175.466 175.540 -0.074 RESID 41 (D): CA 54.124 54.124 54.523 -0.399 RESID 41 (D): CB 39.747 39.747 39.921 -0.174 RESID 41 (D): H 8.748 8.748 8.705 0.043 RESID 42 (V): N 120.843 120.843 121.251 -0.408 RESID 42 (V): HA 4.307 4.307 4.282 0.025 RESID 42 (V): C 174.810 174.810 175.765 -0.955 RESID 42 (V): CA 61.108 61.108 61.896 -0.788 RESID 42 (V): CB 34.251 34.251 33.187 1.064 RESID 42 (V): H 7.506 7.506 7.883 -0.377 RESID 43 (T): N 117.225 117.225 124.019 -6.794 RESID 43 (T): HA 4.310 4.310 4.476 -0.166 RESID 43 (T): C 172.690 172.690 173.318 -0.628 RESID 43 (T): CA 60.110 60.110 62.029 -1.919 RESID 43 (T): CB 70.453 70.453 69.103 1.350 RESID 43 (T): H 8.259 8.259 8.410 -0.151 N HA C CA CB H RESID 3 (M): 6.099 -0.255 1.019 0.460 -3.639 0.670 RESID 4 (G): 1.363 ----- 0.420 -0.343 ----- -0.107 RESID 5 (A): 1.121 0.313 2.038 -0.707 0.941 -0.202 RESID 6 (A): 5.393 -0.287 1.258 0.114 -1.241 0.907 RESID 7 (A): 0.409 -0.052 0.194 -2.456 -0.605 -0.434 RESID 8 (L): 6.980 -0.384 1.131 0.610 -1.514 0.503 RESID 9 (R): 3.698 -0.191 0.923 -0.634 -0.553 0.121 RESID 10 (S): -2.862 0.206 4.681 -1.505 -0.394 -0.218 RESID 11 (C): -1.093 -0.189 ----- -1.589 3.574 0.308 RESID 12 (P): ----- 0.049 -0.154 -0.821 0.289 ----- RESID 13 (M): 2.281 -0.074 -0.827 -0.126 1.020 1.038 RESID 14 (C): 4.243 0.088 1.412 1.310 2.831 0.512 RESID 15 (Q): -3.878 0.061 0.574 0.420 -1.254 -0.472 RESID 16 (K): 2.102 -0.466 0.267 2.002 -1.327 0.826 RESID 17 (E): -3.141 -0.161 ----- -1.648 0.623 -0.194 RESID 18 (F): -0.932 0.319 ----- -2.955 -1.879 0.324 RESID 19 (A): 3.893 0.147 0.394 -0.807 -1.041 -0.228 RESID 20 (P): ----- -0.115 0.376 1.369 -1.052 ----- RESID 21 (R): -2.712 0.308 1.573 -1.299 0.924 -0.827 RESID 22 (L): 6.646 -0.607 0.522 2.088 -1.577 -0.181 RESID 23 (T): 7.152 -0.371 -0.198 0.684 -0.806 0.781 RESID 24 (Q): 0.588 -0.277 -0.458 -1.826 0.043 -0.072 RESID 25 (L): -0.213 -0.041 0.945 -0.040 0.562 -0.409 RESID 26 (D): 0.902 -0.069 0.619 -0.854 0.933 -0.223 RESID 27 (V): 3.482 -0.084 -0.493 -0.440 -0.601 0.333 RESID 28 (D): 0.785 -0.281 -1.293 0.206 -0.302 0.406 RESID 29 (S): -2.792 ----- 0.525 ----- -0.898 -0.565 RESID 30 (H): -1.268 -0.611 -0.653 1.095 -2.867 -0.022 RESID 31 (L): -2.429 -0.410 -0.895 -0.592 0.604 0.393 RESID 32 (A): -0.662 -0.261 -1.812 -0.952 -0.389 0.174 RESID 33 (Q): -0.934 -0.126 0.447 -0.145 -0.892 0.075 RESID 34 (C): 0.243 -0.264 0.912 2.104 0.421 -0.245 RESID 35 (L): -0.250 0.138 -0.100 -1.050 -0.486 0.498 RESID 36 (A): 1.162 -0.245 0.822 -0.138 -0.010 0.249 RESID 37 (E): -1.613 -0.238 0.968 -0.295 -0.645 -0.551 RESID 38 (S): 0.601 -0.213 1.760 0.872 -1.682 -0.245 RESID 39 (T): 6.740 -0.334 0.568 1.954 -1.015 0.580 RESID 40 (E): -3.807 -0.081 0.278 -1.653 0.937 0.161 RESID 41 (D): -3.971 -0.321 -0.074 -0.399 -0.174 0.043 RESID 42 (V): -0.408 0.025 -0.955 -0.788 1.064 -0.377 RESID 43 (T): -6.794 -0.166 -0.628 -1.919 1.350 -0.151 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 39 Average Difference: -0.670 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 41 Average Difference: 0.129 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 39 Average Difference: -0.481 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 40 Average Difference: 0.267 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 40 Average Difference: 0.268 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 39 Average Difference: -0.081 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 173.346 4.043 RESID 3 (M): N 122.082 122.082 121.826 0.256 RESID 3 (M): HA 4.412 4.412 4.737 -0.325 RESID 3 (M): C 176.544 176.544 175.445 1.099 RESID 3 (M): CA 54.967 54.967 54.054 0.912 RESID 3 (M): CB 31.913 31.913 35.592 -3.679 RESID 3 (M): H 8.448 8.448 8.296 0.152 RESID 4 (G): N 110.366 110.366 108.000 2.366 RESID 4 (G): C 173.781 173.781 174.216 -0.435 RESID 4 (G): CA 44.584 44.584 45.214 -0.630 RESID 4 (G): H 8.459 8.459 8.599 -0.140 RESID 5 (A): N 124.049 124.049 123.585 0.464 RESID 5 (A): HA 4.297 4.297 4.555 -0.258 RESID 5 (A): C 177.465 177.465 175.656 1.809 RESID 5 (A): CA 51.884 51.884 51.513 0.371 RESID 5 (A): CB 18.921 18.921 19.034 -0.113 RESID 5 (A): H 8.253 8.253 8.301 -0.048 RESID 6 (A): N 123.132 123.132 119.859 3.273 RESID 6 (A): HA 4.281 4.281 4.396 -0.115 RESID 6 (A): C 177.249 177.249 175.797 1.452 RESID 6 (A): CA 51.851 51.851 51.851 0.000 RESID 6 (A): CB 18.877 18.877 20.129 -1.252 RESID 6 (A): H 8.322 8.322 7.299 1.023 RESID 7 (A): N 123.675 123.675 122.882 0.793 RESID 7 (A): HA 4.263 4.263 4.473 -0.210 RESID 7 (A): C 177.348 177.348 177.191 0.157 RESID 7 (A): CA 51.585 51.585 53.033 -1.448 RESID 7 (A): CB 18.799 18.799 19.309 -0.510 RESID 7 (A): H 8.231 8.231 8.466 -0.235 RESID 8 (L): N 121.187 121.187 115.230 5.957 RESID 8 (L): HA 4.389 4.389 4.768 -0.379 RESID 8 (L): C 177.090 177.090 176.346 0.744 RESID 8 (L): CA 54.534 54.534 54.058 0.476 RESID 8 (L): CB 42.732 42.732 43.389 -0.657 RESID 8 (L): H 8.104 8.104 7.519 0.585 RESID 9 (R): N 121.721 121.721 120.732 0.989 RESID 9 (R): HA 4.486 4.486 4.587 -0.101 RESID 9 (R): C 176.109 176.109 175.420 0.689 RESID 9 (R): CA 55.761 55.761 56.144 -0.383 RESID 9 (R): CB 30.679 30.679 30.963 -0.284 RESID 9 (R): H 8.797 8.797 8.863 -0.066 RESID 10 (S): N 112.067 112.067 112.288 -0.221 RESID 10 (S): HA 4.265 4.265 4.125 0.140 RESID 10 (S): C 178.260 178.260 173.303 4.957 RESID 10 (S): CA 55.374 55.374 57.039 -1.665 RESID 10 (S): CB 64.945 64.945 65.366 -0.421 RESID 10 (S): H 7.555 7.555 7.630 -0.075 RESID 11 (C): N 124.756 124.756 125.804 -1.048 RESID 11 (C): HA 4.198 4.198 4.366 -0.168 RESID 11 (C): CA 55.881 55.881 57.177 -1.296 RESID 11 (C): CB 30.802 30.802 27.181 3.621 RESID 11 (C): H 7.980 7.980 7.623 0.357 RESID 12 (P): HA 4.289 4.289 4.228 0.061 RESID 12 (P): C 176.179 176.179 176.476 -0.297 RESID 12 (P): CA 63.891 63.891 64.430 -0.539 RESID 12 (P): CB 31.799 31.799 31.494 0.305 RESID 13 (M): N 119.495 119.495 118.454 1.041 RESID 13 (M): HA 4.258 4.258 4.339 -0.081 RESID 13 (M): C 176.255 176.255 176.719 -0.464 RESID 13 (M): CA 57.472 57.472 57.358 0.114 RESID 13 (M): CB 33.892 33.892 33.668 0.224 RESID 13 (M): H 8.777 8.777 7.740 1.037 RESID 14 (C): N 118.342 118.342 115.834 2.508 RESID 14 (C): HA 4.883 4.883 4.839 0.044 RESID 14 (C): C 176.154 176.154 174.559 1.595 RESID 14 (C): CA 58.426 58.426 57.255 1.171 RESID 14 (C): CB 31.194 31.194 28.226 2.968 RESID 14 (C): H 8.280 8.280 7.736 0.544 RESID 15 (Q): N 115.275 115.275 119.037 -3.762 RESID 15 (Q): HA 3.891 3.891 3.838 0.053 RESID 15 (Q): C 174.702 174.702 174.255 0.447 RESID 15 (Q): CA 57.446 57.446 56.880 0.566 RESID 15 (Q): CB 24.986 24.986 26.014 -1.028 RESID 15 (Q): H 7.680 7.680 8.162 -0.482 RESID 16 (K): N 123.016 123.016 120.831 2.185 RESID 16 (K): HA 3.885 3.885 4.338 -0.453 RESID 16 (K): C 175.463 175.463 175.379 0.084 RESID 16 (K): CA 56.823 56.823 54.748 2.075 RESID 16 (K): CB 32.909 32.909 33.924 -1.015 RESID 16 (K): H 8.187 8.187 7.401 0.786 RESID 17 (E): N 124.246 124.246 127.499 -3.253 RESID 17 (E): HA 3.852 3.852 3.962 -0.110 RESID 17 (E): CA 55.638 55.638 57.508 -1.871 RESID 17 (E): CB 30.122 30.122 29.385 0.737 RESID 17 (E): H 8.422 8.422 8.616 -0.194 RESID 18 (F): N 124.027 124.027 125.461 -1.434 RESID 18 (F): HA 4.660 4.660 4.372 0.288 RESID 18 (F): CA 54.443 54.443 57.775 -3.332 RESID 18 (F): CB 37.669 37.669 39.577 -1.908 RESID 18 (F): H 7.998 7.998 8.146 -0.148 RESID 19 (A): N 129.037 129.037 125.236 3.801 RESID 19 (A): HA 4.514 4.514 4.411 0.103 RESID 19 (A): C 176.379 176.379 175.896 0.483 RESID 19 (A): CA 50.459 50.459 51.022 -0.562 RESID 19 (A): CB 17.142 17.142 18.124 -0.982 RESID 19 (A): H 8.304 8.304 8.227 0.077 RESID 20 (P): HA 4.300 4.300 4.356 -0.056 RESID 20 (P): C 176.955 176.955 176.629 0.326 RESID 20 (P): CA 64.247 64.247 63.131 1.116 RESID 20 (P): CB 31.452 31.452 32.481 -1.029 RESID 21 (R): N 111.617 111.617 113.471 -1.854 RESID 21 (R): HA 4.163 4.163 3.974 0.189 RESID 21 (R): C 176.779 176.779 175.398 1.381 RESID 21 (R): CA 55.705 55.705 57.113 -1.408 RESID 21 (R): CB 28.626 28.626 27.589 1.037 RESID 21 (R): H 7.599 7.599 8.309 -0.710 RESID 22 (L): N 121.114 121.114 114.530 6.584 RESID 22 (L): HA 4.319 4.319 4.749 -0.430 RESID 22 (L): C 177.933 177.933 176.820 1.113 RESID 22 (L): CA 55.270 55.270 53.070 2.200 RESID 22 (L): CB 41.182 41.182 43.204 -2.022 RESID 22 (L): H 7.512 7.512 7.708 -0.196 RESID 23 (T): N 114.258 114.258 105.946 8.312 RESID 23 (T): HA 4.360 4.360 4.567 -0.207 RESID 23 (T): C 175.139 175.139 175.346 -0.207 RESID 23 (T): CA 59.968 59.968 59.608 0.360 RESID 23 (T): CB 70.887 70.887 72.101 -1.214 RESID 23 (T): H 9.058 9.058 7.601 1.457 RESID 24 (Q): N 120.754 120.754 120.744 0.010 RESID 24 (Q): HA 3.713 3.713 3.972 -0.259 RESID 24 (Q): C 177.591 177.591 178.135 -0.544 RESID 24 (Q): CA 58.284 58.284 60.303 -2.019 RESID 24 (Q): CB 28.206 28.206 28.404 -0.198 RESID 24 (Q): H 8.835 8.835 8.805 0.030 RESID 25 (L): N 118.814 118.814 117.798 1.016 RESID 25 (L): HA 4.142 4.142 4.110 0.032 RESID 25 (L): C 178.984 178.984 177.836 1.148 RESID 25 (L): CA 57.811 57.811 57.803 0.008 RESID 25 (L): CB 41.439 41.439 41.532 -0.093 RESID 25 (L): H 7.899 7.899 8.122 -0.223 RESID 26 (D): N 120.208 120.208 120.390 -0.182 RESID 26 (D): HA 4.211 4.211 4.335 -0.124 RESID 26 (D): C 179.490 179.490 178.635 0.855 RESID 26 (D): CA 56.819 56.819 57.417 -0.598 RESID 26 (D): CB 41.224 41.224 40.105 1.119 RESID 26 (D): H 7.553 7.553 7.569 -0.016 RESID 27 (V): N 123.015 123.015 118.426 4.589 RESID 27 (V): HA 2.807 2.807 3.039 -0.233 RESID 27 (V): C 177.068 177.068 177.550 -0.482 RESID 27 (V): CA 66.385 66.385 64.785 1.600 RESID 27 (V): CB 30.940 30.940 30.752 0.188 RESID 27 (V): H 7.880 7.880 7.595 0.285 RESID 28 (D): N 120.893 120.893 121.134 -0.241 RESID 28 (D): HA 4.036 4.036 4.398 -0.362 RESID 28 (D): C 177.819 177.819 179.005 -1.186 RESID 28 (D): CA 57.496 57.496 57.635 -0.139 RESID 28 (D): CB 39.560 39.560 40.160 -0.600 RESID 28 (D): H 8.369 8.369 8.223 0.146 RESID 29 (S): N 112.819 112.819 115.882 -3.063 RESID 29 (S): C 177.067 177.067 176.493 0.574 RESID 29 (S): CB 62.305 62.305 63.300 -0.995 RESID 29 (S): H 7.894 7.894 8.434 -0.540 RESID 30 (H): N 120.983 120.983 121.330 -0.347 RESID 30 (H): HA 4.037 4.037 4.385 -0.348 RESID 30 (H): C 177.079 177.079 177.340 -0.261 RESID 30 (H): CA 60.141 60.141 59.135 1.006 RESID 30 (H): CB 27.086 27.086 30.116 -3.030 RESID 30 (H): H 7.619 7.619 7.469 0.150 RESID 31 (L): N 118.614 118.614 120.120 -1.506 RESID 31 (L): HA 3.728 3.728 4.195 -0.467 RESID 31 (L): C 178.111 178.111 179.244 -1.133 RESID 31 (L): CA 57.531 57.531 58.336 -0.805 RESID 31 (L): CB 41.663 41.663 40.885 0.778 RESID 31 (L): H 8.657 8.657 8.541 0.116 RESID 32 (A): N 119.459 119.459 120.883 -1.424 RESID 32 (A): HA 3.767 3.767 4.074 -0.307 RESID 32 (A): C 178.082 178.082 179.648 -1.566 RESID 32 (A): CA 54.601 54.601 55.410 -0.809 RESID 32 (A): CB 17.854 17.854 18.364 -0.510 RESID 32 (A): H 8.296 8.296 8.290 0.006 RESID 33 (Q): N 117.648 117.648 118.504 -0.856 RESID 33 (Q): HA 3.878 3.878 3.999 -0.121 RESID 33 (Q): C 178.653 178.653 178.223 0.430 RESID 33 (Q): CA 58.477 58.477 58.660 -0.183 RESID 33 (Q): CB 27.623 27.623 28.508 -0.885 RESID 33 (Q): H 7.537 7.537 7.514 0.023 RESID 34 (C): N 119.676 119.676 119.540 0.136 RESID 34 (C): HA 3.848 3.848 4.091 -0.243 RESID 34 (C): C 178.744 178.744 177.246 1.498 RESID 34 (C): CA 65.538 65.538 63.611 1.927 RESID 34 (C): CB 26.753 26.753 26.296 0.457 RESID 34 (C): H 8.265 8.265 8.604 -0.339 RESID 35 (L): N 122.036 122.036 121.356 0.680 RESID 35 (L): HA 4.238 4.238 4.064 0.174 RESID 35 (L): C 179.090 179.090 177.810 1.280 RESID 35 (L): CA 57.022 57.022 57.841 -0.819 RESID 35 (L): CB 41.168 41.168 41.953 -0.785 RESID 35 (L): H 8.764 8.764 7.742 1.022 RESID 36 (A): N 121.371 121.371 118.974 2.397 RESID 36 (A): HA 3.896 3.896 4.091 -0.195 RESID 36 (A): C 179.254 179.254 178.984 0.270 RESID 36 (A): CA 54.240 54.240 54.175 0.065 RESID 36 (A): CB 18.519 18.519 18.653 -0.134 RESID 36 (A): H 8.169 8.169 7.624 0.545 RESID 37 (E): N 114.105 114.105 117.006 -2.901 RESID 37 (E): HA 4.208 4.208 4.348 -0.140 RESID 37 (E): C 176.714 176.714 176.764 -0.050 RESID 37 (E): CA 55.830 55.830 57.038 -1.208 RESID 37 (E): CB 29.922 29.922 30.661 -0.739 RESID 37 (E): H 7.374 7.374 7.873 -0.499 RESID 38 (S): N 115.555 115.555 114.762 0.793 RESID 38 (S): HA 4.423 4.423 4.647 -0.224 RESID 38 (S): C 176.119 176.119 174.768 1.351 RESID 38 (S): CA 58.229 58.229 57.570 0.659 RESID 38 (S): CB 63.245 63.245 63.511 -0.266 RESID 38 (S): H 7.486 7.486 8.110 -0.624 RESID 39 (T): N 120.165 120.165 121.382 -1.217 RESID 39 (T): HA 4.148 4.148 4.225 -0.077 RESID 39 (T): C 174.936 174.936 174.913 0.023 RESID 39 (T): CA 63.523 63.523 63.501 0.022 RESID 39 (T): CB 68.170 68.170 69.167 -0.997 RESID 39 (T): H 8.894 8.894 8.575 0.319 RESID 40 (E): N 119.436 119.436 121.888 -2.452 RESID 40 (E): HA 4.471 4.471 4.296 0.175 RESID 40 (E): C 175.888 175.888 175.670 0.218 RESID 40 (E): CA 54.035 54.035 56.622 -2.587 RESID 40 (E): CB 31.340 31.340 29.974 1.366 RESID 40 (E): H 7.962 7.962 8.182 -0.220 RESID 41 (D): N 122.486 122.486 125.285 -2.799 RESID 41 (D): HA 4.489 4.489 4.833 -0.344 RESID 41 (D): C 175.466 175.466 175.784 -0.318 RESID 41 (D): CA 54.124 54.124 53.293 0.831 RESID 41 (D): CB 39.747 39.747 39.762 -0.015 RESID 41 (D): H 8.748 8.748 8.742 0.006 RESID 42 (V): N 120.843 120.843 119.267 1.576 RESID 42 (V): HA 4.307 4.307 4.352 -0.045 RESID 42 (V): C 174.810 174.810 175.846 -1.036 RESID 42 (V): CA 61.108 61.108 61.570 -0.462 RESID 42 (V): CB 34.251 34.251 31.942 2.309 RESID 42 (V): H 7.506 7.506 7.566 -0.060 RESID 43 (T): N 117.225 117.225 121.244 -4.019 RESID 43 (T): HA 4.310 4.310 4.112 0.198 RESID 43 (T): C 172.690 172.690 174.472 -1.782 RESID 43 (T): CA 60.110 60.110 61.912 -1.802 RESID 43 (T): CB 70.453 70.453 69.111 1.343 RESID 43 (T): H 8.259 8.259 8.148 0.111 N HA C CA CB H RESID 3 (M): 0.256 -0.325 1.099 0.912 -3.679 0.152 RESID 4 (G): 2.366 ----- -0.435 -0.630 ----- -0.140 RESID 5 (A): 0.464 -0.258 1.809 0.371 -0.113 -0.048 RESID 6 (A): 3.273 -0.115 1.452 0.000 -1.252 1.023 RESID 7 (A): 0.793 -0.210 0.157 -1.448 -0.510 -0.235 RESID 8 (L): 5.957 -0.379 0.744 0.476 -0.657 0.585 RESID 9 (R): 0.989 -0.101 0.689 -0.383 -0.284 -0.066 RESID 10 (S): -0.221 0.140 4.957 -1.665 -0.421 -0.075 RESID 11 (C): -1.048 -0.168 ----- -1.296 3.621 0.357 RESID 12 (P): ----- 0.061 -0.297 -0.539 0.305 ----- RESID 13 (M): 1.041 -0.081 -0.464 0.114 0.224 1.037 RESID 14 (C): 2.508 0.044 1.595 1.171 2.968 0.544 RESID 15 (Q): -3.762 0.053 0.447 0.566 -1.028 -0.482 RESID 16 (K): 2.185 -0.453 0.084 2.075 -1.015 0.786 RESID 17 (E): -3.253 -0.110 ----- -1.871 0.737 -0.194 RESID 18 (F): -1.434 0.288 ----- -3.332 -1.908 -0.148 RESID 19 (A): 3.801 0.103 0.483 -0.562 -0.982 0.077 RESID 20 (P): ----- -0.056 0.326 1.116 -1.029 ----- RESID 21 (R): -1.854 0.189 1.381 -1.408 1.037 -0.710 RESID 22 (L): 6.584 -0.430 1.113 2.200 -2.022 -0.196 RESID 23 (T): 8.312 -0.207 -0.207 0.360 -1.214 1.457 RESID 24 (Q): 0.010 -0.259 -0.544 -2.019 -0.198 0.030 RESID 25 (L): 1.016 0.032 1.148 0.008 -0.093 -0.223 RESID 26 (D): -0.182 -0.124 0.855 -0.598 1.119 -0.016 RESID 27 (V): 4.589 -0.233 -0.482 1.600 0.188 0.285 RESID 28 (D): -0.241 -0.362 -1.186 -0.139 -0.600 0.146 RESID 29 (S): -3.063 ----- 0.574 ----- -0.995 -0.540 RESID 30 (H): -0.347 -0.348 -0.261 1.006 -3.030 0.150 RESID 31 (L): -1.506 -0.467 -1.133 -0.805 0.778 0.116 RESID 32 (A): -1.424 -0.307 -1.566 -0.809 -0.510 0.006 RESID 33 (Q): -0.856 -0.121 0.430 -0.183 -0.885 0.023 RESID 34 (C): 0.136 -0.243 1.498 1.927 0.457 -0.339 RESID 35 (L): 0.680 0.174 1.280 -0.819 -0.785 1.022 RESID 36 (A): 2.397 -0.195 0.270 0.065 -0.134 0.545 RESID 37 (E): -2.901 -0.140 -0.050 -1.208 -0.739 -0.499 RESID 38 (S): 0.793 -0.224 1.351 0.659 -0.266 -0.624 RESID 39 (T): -1.217 -0.077 0.023 0.022 -0.997 0.319 RESID 40 (E): -2.452 0.175 0.218 -2.587 1.366 -0.220 RESID 41 (D): -2.799 -0.344 -0.318 0.831 -0.015 0.006 RESID 42 (V): 1.576 -0.045 -1.036 -0.462 2.309 -0.060 RESID 43 (T): -4.019 0.198 -1.782 -1.802 1.343 0.111 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 39 Average Difference: -0.440 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 41 Average Difference: 0.106 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.376 ppm Count: 39 Average Difference: -0.468 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 40 Average Difference: 0.227 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 40 Average Difference: 0.223 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 39 Average Difference: -0.102 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): C 177.389 177.389 175.426 1.963 RESID 3 (M): N 122.082 122.082 117.994 4.088 RESID 3 (M): HA 4.412 4.412 4.739 -0.327 RESID 3 (M): C 176.544 176.544 176.206 0.338 RESID 3 (M): CA 54.967 54.967 54.750 0.217 RESID 3 (M): CB 31.913 31.913 35.081 -3.168 RESID 3 (M): H 8.448 8.448 8.068 0.380 RESID 4 (G): N 110.366 110.366 107.678 2.688 RESID 4 (G): C 173.781 173.781 173.128 0.653 RESID 4 (G): CA 44.584 44.584 45.452 -0.868 RESID 4 (G): H 8.459 8.459 8.511 -0.052 RESID 5 (A): N 124.049 124.049 126.101 -2.052 RESID 5 (A): HA 4.297 4.297 4.560 -0.263 RESID 5 (A): C 177.465 177.465 175.111 2.354 RESID 5 (A): CA 51.884 51.884 51.241 0.643 RESID 5 (A): CB 18.921 18.921 17.620 1.301 RESID 5 (A): H 8.253 8.253 8.609 -0.356 RESID 6 (A): N 123.132 123.132 122.853 0.279 RESID 6 (A): HA 4.281 4.281 4.718 -0.437 RESID 6 (A): C 177.249 177.249 176.422 0.827 RESID 6 (A): CA 51.851 51.851 51.652 0.199 RESID 6 (A): CB 18.877 18.877 21.105 -2.228 RESID 6 (A): H 8.322 8.322 7.369 0.953 RESID 7 (A): N 123.675 123.675 121.650 2.025 RESID 7 (A): HA 4.263 4.263 4.250 0.013 RESID 7 (A): C 177.348 177.348 177.341 0.007 RESID 7 (A): CA 51.585 51.585 54.061 -2.476 RESID 7 (A): CB 18.799 18.799 19.084 -0.285 RESID 7 (A): H 8.231 8.231 8.416 -0.185 RESID 8 (L): N 121.187 121.187 115.972 5.215 RESID 8 (L): HA 4.389 4.389 4.665 -0.276 RESID 8 (L): C 177.090 177.090 176.221 0.869 RESID 8 (L): CA 54.534 54.534 54.139 0.395 RESID 8 (L): CB 42.732 42.732 43.906 -1.174 RESID 8 (L): H 8.104 8.104 7.417 0.687 RESID 9 (R): N 121.721 121.721 120.090 1.631 RESID 9 (R): HA 4.486 4.486 4.529 -0.043 RESID 9 (R): C 176.109 176.109 174.932 1.177 RESID 9 (R): CA 55.761 55.761 56.268 -0.507 RESID 9 (R): CB 30.679 30.679 31.032 -0.353 RESID 9 (R): H 8.797 8.797 8.661 0.136 RESID 10 (S): N 112.067 112.067 114.628 -2.561 RESID 10 (S): HA 4.265 4.265 4.122 0.143 RESID 10 (S): C 178.260 178.260 173.485 4.775 RESID 10 (S): CA 55.374 55.374 57.149 -1.775 RESID 10 (S): CB 64.945 64.945 65.340 -0.395 RESID 10 (S): H 7.555 7.555 7.682 -0.127 RESID 11 (C): N 124.756 124.756 125.084 -0.328 RESID 11 (C): HA 4.198 4.198 4.260 -0.062 RESID 11 (C): CA 55.881 55.881 57.740 -1.859 RESID 11 (C): CB 30.802 30.802 27.001 3.801 RESID 11 (C): H 7.980 7.980 7.548 0.432 RESID 12 (P): HA 4.289 4.289 4.238 0.051 RESID 12 (P): C 176.179 176.179 176.430 -0.251 RESID 12 (P): CA 63.891 63.891 64.430 -0.538 RESID 12 (P): CB 31.799 31.799 31.584 0.215 RESID 13 (M): N 119.495 119.495 117.526 1.969 RESID 13 (M): HA 4.258 4.258 4.345 -0.087 RESID 13 (M): C 176.255 176.255 176.710 -0.455 RESID 13 (M): CA 57.472 57.472 57.391 0.081 RESID 13 (M): CB 33.892 33.892 33.564 0.328 RESID 13 (M): H 8.777 8.777 7.829 0.948 RESID 14 (C): N 118.342 118.342 115.274 3.068 RESID 14 (C): HA 4.883 4.883 4.814 0.069 RESID 14 (C): C 176.154 176.154 174.744 1.410 RESID 14 (C): CA 58.426 58.426 57.108 1.318 RESID 14 (C): CB 31.194 31.194 28.269 2.925 RESID 14 (C): H 8.280 8.280 7.838 0.442 RESID 15 (Q): N 115.275 115.275 118.851 -3.576 RESID 15 (Q): HA 3.891 3.891 3.837 0.054 RESID 15 (Q): C 174.702 174.702 174.283 0.419 RESID 15 (Q): CA 57.446 57.446 56.893 0.553 RESID 15 (Q): CB 24.986 24.986 25.936 -0.951 RESID 15 (Q): H 7.680 7.680 8.152 -0.472 RESID 16 (K): N 123.016 123.016 120.609 2.407 RESID 16 (K): HA 3.885 3.885 4.345 -0.460 RESID 16 (K): C 175.463 175.463 175.520 -0.057 RESID 16 (K): CA 56.823 56.823 54.732 2.091 RESID 16 (K): CB 32.909 32.909 33.838 -0.929 RESID 16 (K): H 8.187 8.187 7.300 0.887 RESID 17 (E): N 124.246 124.246 128.055 -3.809 RESID 17 (E): HA 3.852 3.852 3.988 -0.136 RESID 17 (E): CA 55.638 55.638 57.246 -1.608 RESID 17 (E): CB 30.122 30.122 29.119 1.003 RESID 17 (E): H 8.422 8.422 8.652 -0.230 RESID 18 (F): N 124.027 124.027 124.723 -0.696 RESID 18 (F): HA 4.660 4.660 4.250 0.410 RESID 18 (F): CA 54.443 54.443 57.957 -3.514 RESID 18 (F): CB 37.669 37.669 39.241 -1.572 RESID 18 (F): H 7.998 7.998 7.573 0.425 RESID 19 (A): N 129.037 129.037 124.941 4.096 RESID 19 (A): HA 4.514 4.514 4.355 0.159 RESID 19 (A): C 176.379 176.379 175.976 0.403 RESID 19 (A): CA 50.459 50.459 51.215 -0.756 RESID 19 (A): CB 17.142 17.142 18.308 -1.166 RESID 19 (A): H 8.304 8.304 8.520 -0.216 RESID 20 (P): HA 4.300 4.300 4.444 -0.144 RESID 20 (P): C 176.955 176.955 176.398 0.557 RESID 20 (P): CA 64.247 64.247 62.603 1.644 RESID 20 (P): CB 31.452 31.452 32.761 -1.309 RESID 21 (R): N 111.617 111.617 114.118 -2.501 RESID 21 (R): HA 4.163 4.163 3.961 0.202 RESID 21 (R): C 176.779 176.779 175.214 1.565 RESID 21 (R): CA 55.705 55.705 57.143 -1.438 RESID 21 (R): CB 28.626 28.626 27.503 1.123 RESID 21 (R): H 7.599 7.599 8.572 -0.973 RESID 22 (L): N 121.114 121.114 114.086 7.028 RESID 22 (L): HA 4.319 4.319 4.733 -0.414 RESID 22 (L): C 177.933 177.933 177.408 0.525 RESID 22 (L): CA 55.270 55.270 53.486 1.784 RESID 22 (L): CB 41.182 41.182 42.654 -1.472 RESID 22 (L): H 7.512 7.512 7.674 -0.162 RESID 23 (T): N 114.258 114.258 105.996 8.262 RESID 23 (T): HA 4.360 4.360 4.586 -0.226 RESID 23 (T): C 175.139 175.139 175.533 -0.394 RESID 23 (T): CA 59.968 59.968 59.186 0.782 RESID 23 (T): CB 70.887 70.887 72.250 -1.363 RESID 23 (T): H 9.058 9.058 7.660 1.398 RESID 24 (Q): N 120.754 120.754 120.338 0.416 RESID 24 (Q): HA 3.713 3.713 4.058 -0.345 RESID 24 (Q): C 177.591 177.591 178.371 -0.780 RESID 24 (Q): CA 58.284 58.284 58.772 -0.487 RESID 24 (Q): CB 28.206 28.206 27.837 0.369 RESID 24 (Q): H 8.835 8.835 9.042 -0.207 RESID 25 (L): N 118.814 118.814 119.412 -0.598 RESID 25 (L): HA 4.142 4.142 4.214 -0.072 RESID 25 (L): C 178.984 178.984 177.796 1.188 RESID 25 (L): CA 57.811 57.811 57.660 0.151 RESID 25 (L): CB 41.439 41.439 41.388 0.051 RESID 25 (L): H 7.899 7.899 8.066 -0.167 RESID 26 (D): N 120.208 120.208 120.458 -0.250 RESID 26 (D): HA 4.211 4.211 4.309 -0.098 RESID 26 (D): C 179.490 179.490 178.697 0.793 RESID 26 (D): CA 56.819 56.819 57.795 -0.976 RESID 26 (D): CB 41.224 41.224 40.210 1.014 RESID 26 (D): H 7.553 7.553 7.526 0.027 RESID 27 (V): N 123.015 123.015 118.329 4.686 RESID 27 (V): HA 2.807 2.807 2.881 -0.074 RESID 27 (V): C 177.068 177.068 177.444 -0.376 RESID 27 (V): CA 66.385 66.385 66.373 0.012 RESID 27 (V): CB 30.940 30.940 31.395 -0.455 RESID 27 (V): H 7.880 7.880 7.577 0.303 RESID 28 (D): N 120.893 120.893 121.030 -0.137 RESID 28 (D): HA 4.036 4.036 4.469 -0.433 RESID 28 (D): C 177.819 177.819 178.854 -1.035 RESID 28 (D): CA 57.496 57.496 57.447 0.049 RESID 28 (D): CB 39.560 39.560 40.274 -0.714 RESID 28 (D): H 8.369 8.369 7.762 0.607 RESID 29 (S): N 112.819 112.819 116.351 -3.532 RESID 29 (S): C 177.067 177.067 176.571 0.496 RESID 29 (S): CB 62.305 62.305 63.255 -0.950 RESID 29 (S): H 7.894 7.894 8.563 -0.669 RESID 30 (H): N 120.983 120.983 121.393 -0.410 RESID 30 (H): HA 4.037 4.037 4.394 -0.357 RESID 30 (H): C 177.079 177.079 177.370 -0.291 RESID 30 (H): CA 60.141 60.141 59.137 1.004 RESID 30 (H): CB 27.086 27.086 30.155 -3.069 RESID 30 (H): H 7.619 7.619 7.459 0.160 RESID 31 (L): N 118.614 118.614 120.429 -1.815 RESID 31 (L): HA 3.728 3.728 4.073 -0.345 RESID 31 (L): C 178.111 178.111 179.191 -1.080 RESID 31 (L): CA 57.531 57.531 58.083 -0.552 RESID 31 (L): CB 41.663 41.663 41.892 -0.229 RESID 31 (L): H 8.657 8.657 8.232 0.425 RESID 32 (A): N 119.459 119.459 120.596 -1.137 RESID 32 (A): HA 3.767 3.767 4.023 -0.256 RESID 32 (A): C 178.082 178.082 179.880 -1.798 RESID 32 (A): CA 54.601 54.601 55.463 -0.862 RESID 32 (A): CB 17.854 17.854 18.037 -0.183 RESID 32 (A): H 8.296 8.296 8.504 -0.208 RESID 33 (Q): N 117.648 117.648 118.360 -0.712 RESID 33 (Q): HA 3.878 3.878 4.065 -0.187 RESID 33 (Q): C 178.653 178.653 178.262 0.391 RESID 33 (Q): CA 58.477 58.477 58.787 -0.310 RESID 33 (Q): CB 27.623 27.623 28.603 -0.980 RESID 33 (Q): H 7.537 7.537 7.613 -0.076 RESID 34 (C): N 119.676 119.676 119.473 0.203 RESID 34 (C): HA 3.848 3.848 4.134 -0.286 RESID 34 (C): C 178.744 178.744 177.550 1.194 RESID 34 (C): CA 65.538 65.538 63.308 2.230 RESID 34 (C): CB 26.753 26.753 26.219 0.534 RESID 34 (C): H 8.265 8.265 8.662 -0.397 RESID 35 (L): N 122.036 122.036 121.600 0.436 RESID 35 (L): HA 4.238 4.238 4.228 0.010 RESID 35 (L): C 179.090 179.090 179.297 -0.207 RESID 35 (L): CA 57.022 57.022 57.928 -0.906 RESID 35 (L): CB 41.168 41.168 42.047 -0.879 RESID 35 (L): H 8.764 8.764 8.028 0.736 RESID 36 (A): N 121.371 121.371 120.144 1.227 RESID 36 (A): HA 3.896 3.896 4.108 -0.212 RESID 36 (A): C 179.254 179.254 178.780 0.474 RESID 36 (A): CA 54.240 54.240 54.373 -0.133 RESID 36 (A): CB 18.519 18.519 18.750 -0.231 RESID 36 (A): H 8.169 8.169 7.791 0.378 RESID 37 (E): N 114.105 114.105 116.779 -2.674 RESID 37 (E): HA 4.208 4.208 4.390 -0.182 RESID 37 (E): C 176.714 176.714 176.786 -0.072 RESID 37 (E): CA 55.830 55.830 56.664 -0.834 RESID 37 (E): CB 29.922 29.922 30.613 -0.691 RESID 37 (E): H 7.374 7.374 7.877 -0.503 RESID 38 (S): N 115.555 115.555 114.350 1.205 RESID 38 (S): HA 4.423 4.423 4.303 0.120 RESID 38 (S): C 176.119 176.119 174.795 1.324 RESID 38 (S): CA 58.229 58.229 58.502 -0.273 RESID 38 (S): CB 63.245 63.245 63.789 -0.544 RESID 38 (S): H 7.486 7.486 7.696 -0.210 RESID 39 (T): N 120.165 120.165 117.752 2.413 RESID 39 (T): HA 4.148 4.148 4.404 -0.256 RESID 39 (T): C 174.936 174.936 174.437 0.499 RESID 39 (T): CA 63.523 63.523 62.718 0.805 RESID 39 (T): CB 68.170 68.170 69.119 -0.949 RESID 39 (T): H 8.894 8.894 8.380 0.514 RESID 40 (E): N 119.436 119.436 122.197 -2.761 RESID 40 (E): HA 4.471 4.471 4.542 -0.071 RESID 40 (E): C 175.888 175.888 175.421 0.467 RESID 40 (E): CA 54.035 54.035 55.874 -1.839 RESID 40 (E): CB 31.340 31.340 31.859 -0.519 RESID 40 (E): H 7.962 7.962 7.712 0.250 RESID 41 (D): N 122.486 122.486 126.443 -3.957 RESID 41 (D): HA 4.489 4.489 4.792 -0.303 RESID 41 (D): C 175.466 175.466 175.635 -0.169 RESID 41 (D): CA 54.124 54.124 54.030 0.094 RESID 41 (D): CB 39.747 39.747 39.578 0.169 RESID 41 (D): H 8.748 8.748 8.676 0.072 RESID 42 (V): N 120.843 120.843 119.970 0.873 RESID 42 (V): HA 4.307 4.307 4.356 -0.049 RESID 42 (V): C 174.810 174.810 176.028 -1.218 RESID 42 (V): CA 61.108 61.108 61.757 -0.649 RESID 42 (V): CB 34.251 34.251 32.134 2.117 RESID 42 (V): H 7.506 7.506 7.614 -0.108 RESID 43 (T): N 117.225 117.225 124.607 -7.382 RESID 43 (T): HA 4.310 4.310 4.512 -0.202 RESID 43 (T): C 172.690 172.690 173.659 -0.969 RESID 43 (T): CA 60.110 60.110 62.256 -2.146 RESID 43 (T): CB 70.453 70.453 68.811 1.642 RESID 43 (T): H 8.259 8.259 8.442 -0.183 N HA C CA CB H RESID 3 (M): 4.088 -0.327 0.338 0.217 -3.168 0.380 RESID 4 (G): 2.688 ----- 0.653 -0.868 ----- -0.052 RESID 5 (A): -2.052 -0.263 2.354 0.643 1.301 -0.356 RESID 6 (A): 0.279 -0.437 0.827 0.199 -2.228 0.953 RESID 7 (A): 2.025 0.013 0.007 -2.476 -0.285 -0.185 RESID 8 (L): 5.215 -0.276 0.869 0.395 -1.174 0.687 RESID 9 (R): 1.631 -0.043 1.177 -0.507 -0.353 0.136 RESID 10 (S): -2.561 0.143 4.775 -1.775 -0.395 -0.127 RESID 11 (C): -0.328 -0.062 ----- -1.859 3.801 0.432 RESID 12 (P): ----- 0.051 -0.251 -0.538 0.215 ----- RESID 13 (M): 1.969 -0.087 -0.455 0.081 0.328 0.948 RESID 14 (C): 3.068 0.069 1.410 1.318 2.925 0.442 RESID 15 (Q): -3.576 0.054 0.419 0.553 -0.951 -0.472 RESID 16 (K): 2.407 -0.460 -0.057 2.091 -0.929 0.887 RESID 17 (E): -3.809 -0.136 ----- -1.608 1.003 -0.230 RESID 18 (F): -0.696 0.410 ----- -3.514 -1.572 0.425 RESID 19 (A): 4.096 0.159 0.403 -0.756 -1.166 -0.216 RESID 20 (P): ----- -0.144 0.557 1.644 -1.309 ----- RESID 21 (R): -2.501 0.202 1.565 -1.438 1.123 -0.973 RESID 22 (L): 7.028 -0.414 0.525 1.784 -1.472 -0.162 RESID 23 (T): 8.262 -0.226 -0.394 0.782 -1.363 1.398 RESID 24 (Q): 0.416 -0.345 -0.780 -0.487 0.369 -0.207 RESID 25 (L): -0.598 -0.072 1.188 0.151 0.051 -0.167 RESID 26 (D): -0.250 -0.098 0.793 -0.976 1.014 0.027 RESID 27 (V): 4.686 -0.074 -0.376 0.012 -0.455 0.303 RESID 28 (D): -0.137 -0.433 -1.035 0.049 -0.714 0.607 RESID 29 (S): -3.532 ----- 0.496 ----- -0.950 -0.669 RESID 30 (H): -0.410 -0.357 -0.291 1.004 -3.069 0.160 RESID 31 (L): -1.815 -0.345 -1.080 -0.552 -0.229 0.425 RESID 32 (A): -1.137 -0.256 -1.798 -0.862 -0.183 -0.208 RESID 33 (Q): -0.712 -0.187 0.391 -0.310 -0.980 -0.076 RESID 34 (C): 0.203 -0.286 1.194 2.230 0.534 -0.397 RESID 35 (L): 0.436 0.010 -0.207 -0.906 -0.879 0.736 RESID 36 (A): 1.227 -0.212 0.474 -0.133 -0.231 0.378 RESID 37 (E): -2.674 -0.182 -0.072 -0.834 -0.691 -0.503 RESID 38 (S): 1.205 0.120 1.324 -0.273 -0.544 -0.210 RESID 39 (T): 2.413 -0.256 0.499 0.805 -0.949 0.514 RESID 40 (E): -2.761 -0.071 0.467 -1.839 -0.519 0.250 RESID 41 (D): -3.957 -0.303 -0.169 0.094 0.169 0.072 RESID 42 (V): 0.873 -0.049 -1.218 -0.649 2.117 -0.108 RESID 43 (T): -7.382 -0.202 -0.969 -2.146 1.642 -0.183 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 39 Average Difference: -0.342 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 41 Average Difference: 0.132 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 39 Average Difference: -0.398 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 40 Average Difference: 0.281 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 40 Average Difference: 0.254 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 39 Average Difference: -0.119 +/- 0.498 ppm