For BMRB entry 25634: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.126 0.608 RESID 2 (T): C 176.150 176.150 174.769 1.381 RESID 2 (T): CA 62.455 62.455 59.869 2.586 RESID 2 (T): CB 69.870 69.870 70.788 -0.918 RESID 3 (I): N 122.054 122.054 120.067 1.987 RESID 3 (I): HA 4.210 4.210 3.480 0.730 RESID 3 (I): C 176.550 176.550 177.030 -0.480 RESID 3 (I): CA 62.377 62.377 65.420 -3.043 RESID 3 (I): CB 38.146 38.146 37.400 0.746 RESID 3 (I): H 8.568 8.568 8.138 0.430 RESID 4 (D): N 121.413 121.413 119.675 1.738 RESID 4 (D): HA 4.498 4.498 4.383 0.115 RESID 4 (D): C 178.421 178.421 178.906 -0.485 RESID 4 (D): CA 56.392 56.392 57.624 -1.232 RESID 4 (D): CB 40.970 40.970 39.751 1.219 RESID 4 (D): H 7.958 7.958 8.432 -0.474 RESID 5 (E): N 121.266 121.266 120.649 0.617 RESID 5 (E): HA 4.084 4.084 4.108 -0.024 RESID 5 (E): C 179.016 179.016 179.191 -0.175 RESID 5 (E): CA 59.126 59.126 59.166 -0.040 RESID 5 (E): CB 29.395 29.395 29.499 -0.104 RESID 5 (E): H 8.258 8.258 7.773 0.485 RESID 6 (W): N 122.457 122.457 120.553 1.904 RESID 6 (W): HA 4.424 4.424 4.442 -0.018 RESID 6 (W): C 177.897 177.897 178.990 -1.093 RESID 6 (W): CA 60.483 60.483 59.429 1.054 RESID 6 (W): CB 28.848 28.848 28.922 -0.074 RESID 6 (W): H 8.140 8.140 8.144 -0.004 RESID 7 (L): N 119.589 119.589 119.803 -0.214 RESID 7 (L): HA 3.919 3.919 4.036 -0.117 RESID 7 (L): C 180.322 180.322 179.598 0.724 RESID 7 (L): CA 57.716 57.716 57.873 -0.157 RESID 7 (L): CB 41.975 41.975 41.581 0.394 RESID 7 (L): H 8.324 8.324 8.368 -0.044 RESID 8 (L): N 120.798 120.798 119.991 0.807 RESID 8 (L): HA 4.025 4.025 4.007 0.018 RESID 8 (L): C 177.359 177.359 178.343 -0.984 RESID 8 (L): CA 57.689 57.689 57.943 -0.254 RESID 8 (L): CB 41.868 41.868 41.400 0.468 RESID 8 (L): H 7.833 7.833 8.401 -0.568 RESID 9 (K): N 120.269 120.269 119.550 0.719 RESID 9 (K): HA 3.906 3.906 3.856 0.050 RESID 9 (K): C 179.263 179.263 178.835 0.428 RESID 9 (K): CA 59.681 59.681 60.271 -0.590 RESID 9 (K): CB 32.402 32.402 32.327 0.075 RESID 9 (K): H 7.761 7.761 8.563 -0.802 RESID 10 (E): N 118.857 118.857 118.680 0.177 RESID 10 (E): HA 3.917 3.917 4.130 -0.213 RESID 10 (E): C 178.431 178.431 178.793 -0.362 RESID 10 (E): CA 59.096 59.096 59.059 0.037 RESID 10 (E): CB 29.673 29.673 29.652 0.021 RESID 10 (E): H 8.185 8.185 7.803 0.382 RESID 11 (A): N 121.104 121.104 122.974 -1.870 RESID 11 (A): HA 4.137 4.137 4.044 0.093 RESID 11 (A): C 181.388 181.388 179.624 1.764 RESID 11 (A): CA 54.994 54.994 55.199 -0.205 RESID 11 (A): CB 18.781 18.781 18.265 0.516 RESID 11 (A): H 8.033 8.033 8.266 -0.233 RESID 12 (K): N 119.390 119.390 118.529 0.861 RESID 12 (K): HA 3.668 3.668 3.938 -0.270 RESID 12 (K): C 177.426 177.426 179.226 -1.800 RESID 12 (K): CA 60.574 60.574 59.883 0.691 RESID 12 (K): CB 33.249 33.249 32.371 0.878 RESID 12 (K): H 8.255 8.255 8.380 -0.125 RESID 13 (E): N 117.859 117.859 118.816 -0.957 RESID 13 (E): HA 3.899 3.899 3.975 -0.076 RESID 13 (E): C 180.314 180.314 178.842 1.472 RESID 13 (E): CA 59.735 59.735 59.262 0.473 RESID 13 (E): CB 29.326 29.326 29.645 -0.319 RESID 13 (E): H 8.014 8.014 7.648 0.366 RESID 14 (K): N 119.181 119.181 118.991 0.190 RESID 14 (K): HA 4.051 4.051 4.048 0.003 RESID 14 (K): C 179.196 179.196 178.837 0.359 RESID 14 (K): CA 59.052 59.052 58.924 0.128 RESID 14 (K): CB 32.267 32.267 32.445 -0.178 RESID 14 (K): H 8.445 8.445 8.177 0.268 RESID 15 (A): N 122.007 122.007 121.350 0.657 RESID 15 (A): HA 4.057 4.057 4.019 0.038 RESID 15 (A): CA 55.228 55.228 54.934 0.294 RESID 15 (A): CB 18.899 18.899 18.563 0.336 RESID 15 (A): H 8.100 8.100 7.514 0.586 RESID 16 (I): N 118.275 118.275 116.343 1.932 RESID 16 (I): HA 3.468 3.468 3.633 -0.165 RESID 16 (I): C 177.743 177.743 177.522 0.221 RESID 16 (I): CA 65.811 65.811 61.382 4.429 RESID 16 (I): CB 37.453 37.453 36.054 1.399 RESID 16 (I): H 8.271 8.271 7.498 0.773 RESID 17 (E): N 119.060 119.060 119.518 -0.458 RESID 17 (E): HA 4.003 4.003 3.892 0.111 RESID 17 (E): C 179.285 179.285 179.269 0.016 RESID 17 (E): CA 59.647 59.647 59.993 -0.346 RESID 17 (E): CB 29.316 29.316 28.616 0.700 RESID 17 (E): H 7.811 7.811 8.286 -0.475 RESID 18 (E): N 120.130 120.130 118.950 1.180 RESID 18 (E): HA 3.945 3.945 4.058 -0.113 RESID 18 (E): C 180.066 180.066 179.131 0.935 RESID 18 (E): CA 59.447 59.447 58.774 0.673 RESID 18 (E): CB 29.329 29.329 29.354 -0.025 RESID 18 (E): H 8.175 8.175 7.648 0.527 RESID 19 (L): N 121.175 121.175 120.695 0.480 RESID 19 (L): HA 4.061 4.061 4.069 -0.008 RESID 19 (L): C 179.299 179.299 178.651 0.648 RESID 19 (L): CA 58.931 58.931 57.689 1.242 RESID 19 (L): CB 40.881 40.881 41.374 -0.493 RESID 19 (L): H 8.465 8.465 7.855 0.610 RESID 20 (K): N 119.785 119.785 119.628 0.157 RESID 20 (K): HA 4.293 4.293 4.084 0.209 RESID 20 (K): C 182.165 182.165 179.284 2.881 RESID 20 (K): CA 60.442 60.442 59.430 1.012 RESID 20 (K): CB 32.647 32.647 32.265 0.382 RESID 20 (K): H 8.623 8.623 8.190 0.433 RESID 21 (K): N 121.670 121.670 118.201 3.469 RESID 21 (K): HA 4.038 4.038 4.143 -0.105 RESID 21 (K): C 177.897 177.897 178.278 -0.381 RESID 21 (K): CA 59.163 59.163 58.443 0.720 RESID 21 (K): CB 32.376 32.376 32.398 -0.022 RESID 21 (K): H 8.325 8.325 7.639 0.686 RESID 22 (A): N 120.279 120.279 119.359 0.920 RESID 22 (A): HA 4.449 4.449 4.438 0.011 RESID 22 (A): C 177.359 177.359 177.736 -0.377 RESID 22 (A): CA 52.298 52.298 52.405 -0.107 RESID 22 (A): CB 19.367 19.367 19.110 0.257 RESID 22 (A): H 7.529 7.529 7.689 -0.160 RESID 23 (G): N 106.391 106.391 106.364 0.027 RESID 23 (G): C 174.274 174.274 174.339 -0.065 RESID 23 (G): CA 45.309 45.309 44.932 0.376 RESID 23 (G): H 7.906 7.906 7.677 0.229 RESID 24 (I): N 123.587 123.587 123.377 0.210 RESID 24 (I): HA 4.144 4.144 4.310 -0.166 RESID 24 (I): C 175.473 175.473 175.939 -0.466 RESID 24 (I): CA 60.663 60.663 60.359 0.304 RESID 24 (I): CB 36.812 36.812 37.678 -0.866 RESID 24 (I): H 8.186 8.186 8.393 -0.207 RESID 25 (T): N 114.456 114.456 116.880 -2.424 RESID 25 (T): HA 4.684 4.684 4.399 0.285 RESID 25 (T): C 175.454 175.454 174.383 1.071 RESID 25 (T): CA 60.572 60.572 61.369 -0.797 RESID 25 (T): CB 69.985 69.985 69.653 0.332 RESID 25 (T): H 8.232 8.232 8.382 -0.150 RESID 26 (S): N 116.146 116.146 117.883 -1.737 RESID 26 (S): HA 4.343 4.343 4.183 0.160 RESID 26 (S): CA 57.276 57.276 58.430 -1.154 RESID 26 (S): CB 63.498 63.498 63.347 0.151 RESID 26 (S): H 6.770 6.770 7.725 -0.955 RESID 27 (D): N 128.128 128.128 129.775 -1.647 RESID 27 (D): HA 4.237 4.237 4.240 -0.003 RESID 27 (D): C 177.390 177.390 177.551 -0.161 RESID 27 (D): CA 56.869 56.869 56.295 0.574 RESID 27 (D): CB 40.508 40.508 40.639 -0.131 RESID 27 (D): H 8.653 8.653 8.571 0.082 RESID 28 (Y): N 119.704 119.704 121.100 -1.396 RESID 28 (Y): HA 4.131 4.131 3.973 0.158 RESID 28 (Y): C 177.359 177.359 177.426 -0.067 RESID 28 (Y): CA 60.799 60.799 61.990 -1.191 RESID 28 (Y): CB 38.514 38.514 38.165 0.349 RESID 28 (Y): H 7.921 7.921 7.675 0.246 RESID 29 (Y): N 116.357 116.357 115.648 0.709 RESID 29 (Y): HA 4.144 4.144 4.130 0.014 RESID 29 (Y): C 177.875 177.875 178.316 -0.441 RESID 29 (Y): CA 60.010 60.010 61.016 -1.006 RESID 29 (Y): CB 37.657 37.657 38.188 -0.531 RESID 29 (Y): H 7.187 7.187 7.535 -0.348 RESID 30 (F): N 118.689 118.689 117.384 1.305 RESID 30 (F): HA 4.383 4.383 4.240 0.143 RESID 30 (F): CA 58.384 58.384 58.429 -0.046 RESID 30 (F): CB 36.284 36.284 38.020 -1.736 RESID 30 (F): H 7.532 7.532 7.672 -0.140 RESID 31 (D): N 119.338 119.338 119.766 -0.428 RESID 31 (D): HA 4.449 4.449 4.426 0.023 RESID 31 (D): C 178.161 178.161 178.352 -0.191 RESID 31 (D): CA 57.220 57.220 57.188 0.032 RESID 31 (D): CB 40.960 40.960 40.852 0.108 RESID 31 (D): H 8.374 8.374 7.860 0.514 RESID 32 (L): N 117.964 117.964 119.465 -1.501 RESID 32 (L): HA 3.839 3.839 4.014 -0.175 RESID 32 (L): C 180.053 180.053 178.888 1.165 RESID 32 (L): CA 57.689 57.689 57.826 -0.137 RESID 32 (L): CB 41.975 41.975 41.964 0.011 RESID 32 (L): H 7.360 7.360 7.209 0.151 RESID 33 (I): N 118.484 118.484 112.815 5.669 RESID 33 (I): HA 3.610 3.610 3.829 -0.219 RESID 33 (I): C 177.928 177.928 176.418 1.510 RESID 33 (I): CA 63.626 63.626 63.565 0.061 RESID 33 (I): CB 36.505 36.505 37.726 -1.221 RESID 33 (I): H 7.672 7.672 7.409 0.263 RESID 34 (N): N 115.618 115.618 117.384 -1.766 RESID 34 (N): HA 4.510 4.510 4.544 -0.034 RESID 34 (N): C 178.105 178.105 176.888 1.217 RESID 34 (N): CA 55.744 55.744 54.771 0.973 RESID 34 (N): CB 38.580 38.580 38.656 -0.076 RESID 34 (N): H 8.278 8.278 7.852 0.426 RESID 35 (K): N 119.231 119.231 119.908 -0.677 RESID 35 (K): HA 4.277 4.277 4.130 0.147 RESID 35 (K): C 177.052 177.052 177.251 -0.199 RESID 35 (K): CA 60.033 60.033 57.871 2.162 RESID 35 (K): CB 33.430 33.430 32.359 1.071 RESID 35 (K): H 7.795 7.795 7.868 -0.073 RESID 36 (A): N 124.933 124.933 122.005 2.928 RESID 36 (A): HA 4.244 4.244 4.245 -0.001 RESID 36 (A): C 177.894 177.894 176.833 1.061 RESID 36 (A): CA 53.353 53.353 51.894 1.459 RESID 36 (A): CB 19.485 19.485 17.251 2.234 RESID 36 (A): H 7.423 7.423 7.541 -0.118 RESID 37 (K): N 116.504 116.504 121.484 -4.980 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.850 0.638 RESID 37 (K): CA 56.823 56.823 57.592 -0.769 RESID 37 (K): CB 35.138 35.138 32.681 2.457 RESID 37 (K): H 8.629 8.629 8.049 0.581 RESID 38 (T): N 105.486 105.486 106.661 -1.175 RESID 38 (T): HA 4.833 4.833 4.473 0.360 RESID 38 (T): CA 58.158 58.158 59.988 -1.830 RESID 38 (T): CB 73.152 73.152 71.657 1.495 RESID 38 (T): H 7.383 7.383 7.260 0.123 RESID 39 (V): N 123.989 123.989 122.744 1.245 RESID 39 (V): HA 3.243 3.243 3.623 -0.380 RESID 39 (V): C 177.557 177.557 177.944 -0.387 RESID 39 (V): CA 67.185 67.185 66.515 0.670 RESID 39 (V): CB 31.856 31.856 31.948 -0.092 RESID 39 (V): H 9.111 9.111 8.743 0.368 RESID 40 (E): N 118.944 118.944 119.356 -0.412 RESID 40 (E): HA 4.051 4.051 4.089 -0.038 RESID 40 (E): C 179.673 179.673 179.036 0.637 RESID 40 (E): CA 60.190 60.190 59.441 0.749 RESID 40 (E): CB 28.457 28.457 29.109 -0.652 RESID 40 (E): H 9.090 9.090 8.891 0.199 RESID 41 (G): N 110.034 110.034 108.553 1.481 RESID 41 (G): CA 46.673 46.673 47.106 -0.433 RESID 41 (G): H 8.397 8.397 7.939 0.458 RESID 42 (V): N 123.405 123.405 121.678 1.727 RESID 42 (V): HA 3.376 3.376 3.526 -0.150 RESID 42 (V): CA 67.065 67.065 66.620 0.445 RESID 42 (V): CB 31.555 31.555 31.656 -0.101 RESID 42 (V): H 8.066 8.066 7.540 0.526 RESID 43 (N): N 117.009 117.009 117.575 -0.566 RESID 43 (N): HA 4.330 4.330 4.404 -0.074 RESID 43 (N): CA 55.931 55.931 56.074 -0.143 RESID 43 (N): CB 38.587 38.587 38.373 0.214 RESID 43 (N): H 8.096 8.096 7.687 0.409 RESID 44 (A): N 122.044 122.044 122.979 -0.935 RESID 44 (A): HA 4.210 4.210 4.089 0.121 RESID 44 (A): C 181.094 181.094 179.828 1.266 RESID 44 (A): CA 54.877 54.877 54.922 -0.045 RESID 44 (A): CB 18.430 18.430 18.453 -0.023 RESID 44 (A): H 8.256 8.256 8.079 0.177 RESID 45 (L): N 120.165 120.165 118.570 1.595 RESID 45 (L): HA 4.144 4.144 3.925 0.219 RESID 45 (L): C 178.439 178.439 179.453 -1.014 RESID 45 (L): CA 57.338 57.338 57.817 -0.479 RESID 45 (L): CB 42.923 42.923 41.707 1.216 RESID 45 (L): H 7.731 7.731 8.598 -0.867 RESID 46 (K): N 119.132 119.132 119.105 0.027 RESID 46 (K): HA 3.707 3.707 3.864 -0.157 RESID 46 (K): C 177.322 177.322 178.158 -0.836 RESID 46 (K): CA 60.539 60.539 59.449 1.090 RESID 46 (K): CB 31.289 31.289 32.096 -0.807 RESID 46 (K): H 8.391 8.391 7.751 0.640 RESID 47 (D): N 117.066 117.066 119.253 -2.187 RESID 47 (D): HA 4.343 4.343 4.312 0.031 RESID 47 (D): C 178.602 178.602 178.280 0.322 RESID 47 (D): CA 57.309 57.309 57.563 -0.255 RESID 47 (D): CB 40.374 40.374 40.683 -0.309 RESID 47 (D): H 7.945 7.945 8.074 -0.129 RESID 48 (E): N 119.390 119.390 118.329 1.061 RESID 48 (E): HA 3.998 3.998 4.013 -0.015 RESID 48 (E): C 179.248 179.248 178.322 0.926 RESID 48 (E): CA 59.478 59.478 58.817 0.661 RESID 48 (E): CB 29.395 29.395 29.631 -0.236 RESID 48 (E): H 7.714 7.714 7.658 0.056 RESID 49 (I): N 120.241 120.241 117.658 2.583 RESID 49 (I): HA 3.548 3.548 3.847 -0.299 RESID 49 (I): C 177.903 177.903 178.916 -1.013 RESID 49 (I): CA 64.421 64.421 62.475 1.946 RESID 49 (I): CB 38.417 38.417 37.626 0.791 RESID 49 (I): H 8.255 8.255 7.746 0.509 RESID 50 (L): N 117.521 117.521 122.845 -5.324 RESID 50 (L): HA 4.051 4.051 4.098 -0.047 RESID 50 (L): CA 56.196 56.196 57.695 -1.499 RESID 50 (L): CB 41.975 41.975 42.294 -0.319 RESID 50 (L): H 7.948 7.948 8.442 -0.494 RESID 51 (K): N 118.313 118.313 117.549 0.764 RESID 51 (K): HA 4.250 4.250 4.341 -0.091 RESID 51 (K): CB 32.727 32.727 32.813 -0.086 RESID 51 (K): H 7.400 7.400 7.855 -0.455 N HA C CA CB H RESID 3 (I): 1.987 0.730 -0.480 -3.043 0.746 0.430 RESID 4 (D): 1.738 0.115 -0.485 -1.232 1.219 -0.474 RESID 5 (E): 0.617 -0.024 -0.175 -0.040 -0.104 0.485 RESID 6 (W): 1.904 -0.018 -1.093 1.054 -0.074 -0.004 RESID 7 (L): -0.214 -0.117 0.724 -0.157 0.394 -0.044 RESID 8 (L): 0.807 0.018 -0.984 -0.254 0.468 -0.568 RESID 9 (K): 0.719 0.050 0.428 -0.590 0.075 -0.802 RESID 10 (E): 0.177 -0.213 -0.362 0.037 0.021 0.382 RESID 11 (A): -1.870 0.093 1.764 -0.205 0.516 -0.233 RESID 12 (K): 0.861 -0.270 -1.800 0.691 0.878 -0.125 RESID 13 (E): -0.957 -0.076 1.472 0.473 -0.319 0.366 RESID 14 (K): 0.190 0.003 0.359 0.128 -0.178 0.268 RESID 15 (A): 0.657 0.038 ----- 0.294 0.336 0.586 RESID 16 (I): 1.932 -0.165 0.221 4.429 1.399 0.773 RESID 17 (E): -0.458 0.111 0.016 -0.346 0.700 -0.475 RESID 18 (E): 1.180 -0.113 0.935 0.673 -0.025 0.527 RESID 19 (L): 0.480 -0.008 0.648 1.242 -0.493 0.610 RESID 20 (K): 0.157 0.209 2.881 1.012 0.382 0.433 RESID 21 (K): 3.469 -0.105 -0.381 0.720 -0.022 0.686 RESID 22 (A): 0.920 0.011 -0.377 -0.107 0.257 -0.160 RESID 23 (G): 0.027 ----- -0.065 0.376 ----- 0.229 RESID 24 (I): 0.210 -0.166 -0.466 0.304 -0.866 -0.207 RESID 25 (T): -2.424 0.285 1.071 -0.797 0.332 -0.150 RESID 26 (S): -1.737 0.160 ----- -1.154 0.151 -0.955 RESID 27 (D): -1.647 -0.003 -0.161 0.574 -0.131 0.082 RESID 28 (Y): -1.396 0.158 -0.067 -1.191 0.349 0.246 RESID 29 (Y): 0.709 0.014 -0.441 -1.006 -0.531 -0.348 RESID 30 (F): 1.305 0.143 ----- -0.046 -1.736 -0.140 RESID 31 (D): -0.428 0.023 -0.191 0.032 0.108 0.514 RESID 32 (L): -1.501 -0.175 1.165 -0.137 0.011 0.151 RESID 33 (I): 5.669 -0.219 1.510 0.061 -1.221 0.263 RESID 34 (N): -1.766 -0.034 1.217 0.973 -0.076 0.426 RESID 35 (K): -0.677 0.147 -0.199 2.162 1.071 -0.073 RESID 36 (A): 2.928 -0.001 1.061 1.459 2.234 -0.118 RESID 37 (K): -4.980 0.348 0.638 -0.769 2.457 0.581 RESID 38 (T): -1.175 0.360 ----- -1.830 1.495 0.123 RESID 39 (V): 1.245 -0.380 -0.387 0.670 -0.092 0.368 RESID 40 (E): -0.412 -0.038 0.637 0.749 -0.652 0.199 RESID 41 (G): 1.481 ----- ----- -0.433 ----- 0.458 RESID 42 (V): 1.727 -0.150 ----- 0.445 -0.101 0.526 RESID 43 (N): -0.566 -0.074 ----- -0.143 0.214 0.409 RESID 44 (A): -0.935 0.121 1.266 -0.045 -0.023 0.177 RESID 45 (L): 1.595 0.219 -1.014 -0.479 1.216 -0.867 RESID 46 (K): 0.027 -0.157 -0.836 1.090 -0.807 0.640 RESID 47 (D): -2.187 0.031 0.322 -0.255 -0.309 -0.129 RESID 48 (E): 1.061 -0.015 0.926 0.661 -0.236 0.056 RESID 49 (I): 2.583 -0.299 -1.013 1.946 0.791 0.509 RESID 50 (L): -5.324 -0.047 ----- -1.499 -0.319 -0.494 RESID 51 (K): 0.764 -0.091 ----- ----- -0.086 -0.455 DATA CS_STAT_INFO N RMS: 1.901 ppm Count: 49 Average Difference: -0.173 +/- 1.913 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 52 Average Difference: -0.041 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 41 Average Difference: -0.236 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 49 Average Difference: -0.185 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 48 Average Difference: -0.177 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 49 Average Difference: -0.096 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.125 0.609 RESID 2 (T): C 176.150 176.150 174.738 1.412 RESID 2 (T): CA 62.455 62.455 59.569 2.886 RESID 2 (T): CB 69.870 69.870 70.669 -0.799 RESID 3 (I): N 122.054 122.054 119.977 2.077 RESID 3 (I): HA 4.210 4.210 3.492 0.718 RESID 3 (I): C 176.550 176.550 177.023 -0.473 RESID 3 (I): CA 62.377 62.377 65.430 -3.053 RESID 3 (I): CB 38.146 38.146 37.390 0.756 RESID 3 (I): H 8.568 8.568 8.131 0.437 RESID 4 (D): N 121.413 121.413 119.665 1.748 RESID 4 (D): HA 4.498 4.498 4.384 0.114 RESID 4 (D): C 178.421 178.421 178.899 -0.478 RESID 4 (D): CA 56.392 56.392 57.612 -1.220 RESID 4 (D): CB 40.970 40.970 39.745 1.226 RESID 4 (D): H 7.958 7.958 8.422 -0.464 RESID 5 (E): N 121.266 121.266 120.656 0.610 RESID 5 (E): HA 4.084 4.084 4.104 -0.020 RESID 5 (E): C 179.016 179.016 179.201 -0.185 RESID 5 (E): CA 59.126 59.126 59.161 -0.035 RESID 5 (E): CB 29.395 29.395 29.505 -0.110 RESID 5 (E): H 8.258 8.258 7.805 0.453 RESID 6 (W): N 122.457 122.457 120.495 1.962 RESID 6 (W): HA 4.424 4.424 4.448 -0.024 RESID 6 (W): C 177.897 177.897 178.985 -1.088 RESID 6 (W): CA 60.483 60.483 59.391 1.092 RESID 6 (W): CB 28.848 28.848 28.920 -0.072 RESID 6 (W): H 8.140 8.140 8.132 0.008 RESID 7 (L): N 119.589 119.589 119.907 -0.318 RESID 7 (L): HA 3.919 3.919 4.037 -0.118 RESID 7 (L): C 180.322 180.322 179.613 0.709 RESID 7 (L): CA 57.716 57.716 57.877 -0.161 RESID 7 (L): CB 41.975 41.975 41.590 0.385 RESID 7 (L): H 8.324 8.324 8.389 -0.065 RESID 8 (L): N 120.798 120.798 119.987 0.811 RESID 8 (L): HA 4.025 4.025 4.011 0.014 RESID 8 (L): C 177.359 177.359 178.330 -0.971 RESID 8 (L): CA 57.689 57.689 57.950 -0.261 RESID 8 (L): CB 41.868 41.868 41.398 0.470 RESID 8 (L): H 7.833 7.833 8.380 -0.547 RESID 9 (K): N 120.269 120.269 119.528 0.741 RESID 9 (K): HA 3.906 3.906 3.855 0.051 RESID 9 (K): C 179.263 179.263 178.860 0.403 RESID 9 (K): CA 59.681 59.681 60.255 -0.574 RESID 9 (K): CB 32.402 32.402 32.337 0.065 RESID 9 (K): H 7.761 7.761 8.554 -0.793 RESID 10 (E): N 118.857 118.857 118.661 0.196 RESID 10 (E): HA 3.917 3.917 4.140 -0.223 RESID 10 (E): C 178.431 178.431 178.759 -0.328 RESID 10 (E): CA 59.096 59.096 59.033 0.063 RESID 10 (E): CB 29.673 29.673 29.679 -0.006 RESID 10 (E): H 8.185 8.185 7.851 0.334 RESID 11 (A): N 121.104 121.104 123.061 -1.957 RESID 11 (A): HA 4.137 4.137 4.043 0.094 RESID 11 (A): C 181.388 181.388 179.610 1.778 RESID 11 (A): CA 54.994 54.994 55.220 -0.226 RESID 11 (A): CB 18.781 18.781 18.255 0.526 RESID 11 (A): H 8.033 8.033 8.291 -0.258 RESID 12 (K): N 119.390 119.390 118.487 0.903 RESID 12 (K): HA 3.668 3.668 3.931 -0.263 RESID 12 (K): C 177.426 177.426 179.251 -1.825 RESID 12 (K): CA 60.574 60.574 59.905 0.669 RESID 12 (K): CB 33.249 33.249 32.354 0.895 RESID 12 (K): H 8.255 8.255 8.430 -0.175 RESID 13 (E): N 117.859 117.859 118.831 -0.972 RESID 13 (E): HA 3.899 3.899 3.976 -0.077 RESID 13 (E): C 180.314 180.314 178.818 1.496 RESID 13 (E): CA 59.735 59.735 59.258 0.477 RESID 13 (E): CB 29.326 29.326 29.635 -0.309 RESID 13 (E): H 8.014 8.014 7.621 0.393 RESID 14 (K): N 119.181 119.181 119.056 0.125 RESID 14 (K): HA 4.051 4.051 4.053 -0.002 RESID 14 (K): C 179.196 179.196 178.858 0.338 RESID 14 (K): CA 59.052 59.052 58.915 0.137 RESID 14 (K): CB 32.267 32.267 32.463 -0.196 RESID 14 (K): H 8.445 8.445 8.200 0.245 RESID 15 (A): N 122.007 122.007 121.819 0.188 RESID 15 (A): HA 4.057 4.057 4.126 -0.069 RESID 15 (A): CA 55.228 55.228 54.862 0.366 RESID 15 (A): CB 18.899 18.899 18.527 0.372 RESID 15 (A): H 8.100 8.100 7.691 0.409 RESID 16 (I): N 118.275 118.275 116.362 1.913 RESID 16 (I): HA 3.468 3.468 3.637 -0.169 RESID 16 (I): C 177.743 177.743 177.517 0.226 RESID 16 (I): CA 65.811 65.811 61.406 4.405 RESID 16 (I): CB 37.453 37.453 36.057 1.396 RESID 16 (I): H 8.271 8.271 7.503 0.768 RESID 17 (E): N 119.060 119.060 119.488 -0.428 RESID 17 (E): HA 4.003 4.003 3.895 0.108 RESID 17 (E): C 179.285 179.285 179.266 0.019 RESID 17 (E): CA 59.647 59.647 59.974 -0.327 RESID 17 (E): CB 29.316 29.316 28.616 0.700 RESID 17 (E): H 7.811 7.811 8.250 -0.439 RESID 18 (E): N 120.130 120.130 118.975 1.155 RESID 18 (E): HA 3.945 3.945 4.058 -0.113 RESID 18 (E): C 180.066 180.066 179.135 0.931 RESID 18 (E): CA 59.447 59.447 58.773 0.674 RESID 18 (E): CB 29.329 29.329 29.354 -0.025 RESID 18 (E): H 8.175 8.175 7.658 0.517 RESID 19 (L): N 121.175 121.175 120.646 0.529 RESID 19 (L): HA 4.061 4.061 4.077 -0.016 RESID 19 (L): C 179.299 179.299 178.665 0.634 RESID 19 (L): CA 58.931 58.931 57.733 1.198 RESID 19 (L): CB 40.881 40.881 41.412 -0.531 RESID 19 (L): H 8.465 8.465 7.926 0.539 RESID 20 (K): N 119.785 119.785 119.688 0.097 RESID 20 (K): HA 4.293 4.293 4.089 0.204 RESID 20 (K): C 182.165 182.165 179.273 2.892 RESID 20 (K): CA 60.442 60.442 59.441 1.001 RESID 20 (K): CB 32.647 32.647 32.271 0.376 RESID 20 (K): H 8.623 8.623 8.176 0.447 RESID 21 (K): N 121.670 121.670 118.220 3.450 RESID 21 (K): HA 4.038 4.038 4.140 -0.102 RESID 21 (K): C 177.897 177.897 178.287 -0.390 RESID 21 (K): CA 59.163 59.163 58.456 0.707 RESID 21 (K): CB 32.376 32.376 32.387 -0.011 RESID 21 (K): H 8.325 8.325 7.668 0.657 RESID 22 (A): N 120.279 120.279 119.357 0.922 RESID 22 (A): HA 4.449 4.449 4.436 0.013 RESID 22 (A): C 177.359 177.359 177.733 -0.374 RESID 22 (A): CA 52.298 52.298 52.418 -0.120 RESID 22 (A): CB 19.367 19.367 19.120 0.247 RESID 22 (A): H 7.529 7.529 7.694 -0.165 RESID 23 (G): N 106.391 106.391 106.284 0.107 RESID 23 (G): C 174.274 174.274 174.303 -0.029 RESID 23 (G): CA 45.309 45.309 44.917 0.392 RESID 23 (G): H 7.906 7.906 7.674 0.232 RESID 24 (I): N 123.587 123.587 123.791 -0.204 RESID 24 (I): HA 4.144 4.144 4.278 -0.134 RESID 24 (I): C 175.473 175.473 175.862 -0.389 RESID 24 (I): CA 60.663 60.663 60.371 0.292 RESID 24 (I): CB 36.812 36.812 37.485 -0.673 RESID 24 (I): H 8.186 8.186 8.389 -0.203 RESID 25 (T): N 114.456 114.456 117.101 -2.645 RESID 25 (T): HA 4.684 4.684 4.419 0.265 RESID 25 (T): C 175.454 175.454 174.174 1.280 RESID 25 (T): CA 60.572 60.572 61.071 -0.499 RESID 25 (T): CB 69.985 69.985 69.394 0.591 RESID 25 (T): H 8.232 8.232 8.464 -0.232 RESID 26 (S): N 116.146 116.146 117.235 -1.089 RESID 26 (S): HA 4.343 4.343 4.315 0.028 RESID 26 (S): CA 57.276 57.276 57.525 -0.249 RESID 26 (S): CB 63.498 63.498 63.462 0.037 RESID 26 (S): H 6.770 6.770 7.582 -0.812 RESID 27 (D): N 128.128 128.128 130.194 -2.066 RESID 27 (D): HA 4.237 4.237 4.249 -0.012 RESID 27 (D): C 177.390 177.390 177.607 -0.217 RESID 27 (D): CA 56.869 56.869 56.348 0.521 RESID 27 (D): CB 40.508 40.508 40.623 -0.115 RESID 27 (D): H 8.653 8.653 8.524 0.129 RESID 28 (Y): N 119.704 119.704 121.198 -1.494 RESID 28 (Y): HA 4.131 4.131 3.981 0.150 RESID 28 (Y): C 177.359 177.359 177.454 -0.095 RESID 28 (Y): CA 60.799 60.799 61.905 -1.106 RESID 28 (Y): CB 38.514 38.514 38.159 0.355 RESID 28 (Y): H 7.921 7.921 7.655 0.266 RESID 29 (Y): N 116.357 116.357 115.765 0.592 RESID 29 (Y): HA 4.144 4.144 4.125 0.019 RESID 29 (Y): C 177.875 177.875 178.330 -0.455 RESID 29 (Y): CA 60.010 60.010 60.992 -0.982 RESID 29 (Y): CB 37.657 37.657 38.216 -0.559 RESID 29 (Y): H 7.187 7.187 7.558 -0.371 RESID 30 (F): N 118.689 118.689 117.118 1.571 RESID 30 (F): HA 4.383 4.383 4.258 0.125 RESID 30 (F): CA 58.384 58.384 58.526 -0.142 RESID 30 (F): CB 36.284 36.284 38.062 -1.778 RESID 30 (F): H 7.532 7.532 7.811 -0.279 RESID 31 (D): N 119.338 119.338 119.264 0.074 RESID 31 (D): HA 4.449 4.449 4.450 -0.001 RESID 31 (D): C 178.161 178.161 178.274 -0.113 RESID 31 (D): CA 57.220 57.220 56.956 0.264 RESID 31 (D): CB 40.960 40.960 40.956 0.004 RESID 31 (D): H 8.374 8.374 7.862 0.512 RESID 32 (L): N 117.964 117.964 119.436 -1.472 RESID 32 (L): HA 3.839 3.839 4.002 -0.163 RESID 32 (L): C 180.053 180.053 178.843 1.210 RESID 32 (L): CA 57.689 57.689 57.792 -0.103 RESID 32 (L): CB 41.975 41.975 42.015 -0.040 RESID 32 (L): H 7.360 7.360 7.242 0.118 RESID 33 (I): N 118.484 118.484 112.871 5.613 RESID 33 (I): HA 3.610 3.610 3.805 -0.195 RESID 33 (I): C 177.928 177.928 176.481 1.447 RESID 33 (I): CA 63.626 63.626 63.486 0.140 RESID 33 (I): CB 36.505 36.505 37.676 -1.171 RESID 33 (I): H 7.672 7.672 7.402 0.270 RESID 34 (N): N 115.618 115.618 117.312 -1.694 RESID 34 (N): HA 4.510 4.510 4.523 -0.013 RESID 34 (N): C 178.105 178.105 176.650 1.455 RESID 34 (N): CA 55.744 55.744 54.760 0.984 RESID 34 (N): CB 38.580 38.580 38.608 -0.028 RESID 34 (N): H 8.278 8.278 7.927 0.351 RESID 35 (K): N 119.231 119.231 120.937 -1.706 RESID 35 (K): HA 4.277 4.277 4.137 0.140 RESID 35 (K): C 177.052 177.052 176.897 0.155 RESID 35 (K): CA 60.033 60.033 57.991 2.042 RESID 35 (K): CB 33.430 33.430 32.669 0.761 RESID 35 (K): H 7.795 7.795 7.473 0.322 RESID 36 (A): N 124.933 124.933 121.802 3.131 RESID 36 (A): HA 4.244 4.244 4.251 -0.007 RESID 36 (A): C 177.894 177.894 176.872 1.022 RESID 36 (A): CA 53.353 53.353 52.091 1.262 RESID 36 (A): CB 19.485 19.485 17.318 2.167 RESID 36 (A): H 7.423 7.423 7.530 -0.107 RESID 37 (K): N 116.504 116.504 121.461 -4.957 RESID 37 (K): HA 4.409 4.409 4.059 0.350 RESID 37 (K): C 176.488 176.488 175.834 0.654 RESID 37 (K): CA 56.823 56.823 57.556 -0.733 RESID 37 (K): CB 35.138 35.138 32.682 2.456 RESID 37 (K): H 8.629 8.629 8.116 0.513 RESID 38 (T): N 105.486 105.486 106.637 -1.151 RESID 38 (T): HA 4.833 4.833 4.470 0.363 RESID 38 (T): CA 58.158 58.158 60.001 -1.843 RESID 38 (T): CB 73.152 73.152 71.628 1.524 RESID 38 (T): H 7.383 7.383 7.255 0.128 RESID 39 (V): N 123.989 123.989 122.811 1.178 RESID 39 (V): HA 3.243 3.243 3.620 -0.377 RESID 39 (V): C 177.557 177.557 177.945 -0.388 RESID 39 (V): CA 67.185 67.185 66.533 0.652 RESID 39 (V): CB 31.856 31.856 31.943 -0.087 RESID 39 (V): H 9.111 9.111 8.754 0.357 RESID 40 (E): N 118.944 118.944 119.413 -0.469 RESID 40 (E): HA 4.051 4.051 4.087 -0.036 RESID 40 (E): C 179.673 179.673 179.048 0.625 RESID 40 (E): CA 60.190 60.190 59.486 0.704 RESID 40 (E): CB 28.457 28.457 29.104 -0.647 RESID 40 (E): H 9.090 9.090 8.899 0.191 RESID 41 (G): N 110.034 110.034 108.546 1.488 RESID 41 (G): CA 46.673 46.673 47.106 -0.433 RESID 41 (G): H 8.397 8.397 7.962 0.435 RESID 42 (V): N 123.405 123.405 121.659 1.746 RESID 42 (V): HA 3.376 3.376 3.529 -0.153 RESID 42 (V): CA 67.065 67.065 66.629 0.436 RESID 42 (V): CB 31.555 31.555 31.665 -0.110 RESID 42 (V): H 8.066 8.066 7.540 0.526 RESID 43 (N): N 117.009 117.009 117.620 -0.611 RESID 43 (N): HA 4.330 4.330 4.397 -0.067 RESID 43 (N): CA 55.931 55.931 56.088 -0.157 RESID 43 (N): CB 38.587 38.587 38.377 0.211 RESID 43 (N): H 8.096 8.096 7.777 0.319 RESID 44 (A): N 122.044 122.044 122.951 -0.907 RESID 44 (A): HA 4.210 4.210 4.086 0.124 RESID 44 (A): C 181.094 181.094 179.809 1.285 RESID 44 (A): CA 54.877 54.877 54.917 -0.040 RESID 44 (A): CB 18.430 18.430 18.441 -0.011 RESID 44 (A): H 8.256 8.256 7.995 0.261 RESID 45 (L): N 120.165 120.165 118.575 1.590 RESID 45 (L): HA 4.144 4.144 3.923 0.221 RESID 45 (L): C 178.439 178.439 179.459 -1.020 RESID 45 (L): CA 57.338 57.338 57.805 -0.467 RESID 45 (L): CB 42.923 42.923 41.718 1.205 RESID 45 (L): H 7.731 7.731 8.567 -0.836 RESID 46 (K): N 119.132 119.132 119.388 -0.256 RESID 46 (K): HA 3.707 3.707 3.914 -0.207 RESID 46 (K): C 177.322 177.322 178.454 -1.132 RESID 46 (K): CA 60.539 60.539 59.477 1.062 RESID 46 (K): CB 31.289 31.289 32.133 -0.844 RESID 46 (K): H 8.391 8.391 7.774 0.617 RESID 47 (D): N 117.066 117.066 119.252 -2.186 RESID 47 (D): HA 4.343 4.343 4.305 0.038 RESID 47 (D): C 178.602 178.602 178.252 0.350 RESID 47 (D): CA 57.309 57.309 57.620 -0.311 RESID 47 (D): CB 40.374 40.374 40.663 -0.289 RESID 47 (D): H 7.945 7.945 8.094 -0.149 RESID 48 (E): N 119.390 119.390 118.605 0.785 RESID 48 (E): HA 3.998 3.998 4.043 -0.045 RESID 48 (E): C 179.248 179.248 179.124 0.124 RESID 48 (E): CA 59.478 59.478 58.938 0.541 RESID 48 (E): CB 29.395 29.395 29.630 -0.235 RESID 48 (E): H 7.714 7.714 7.713 0.001 RESID 49 (I): N 120.241 120.241 118.972 1.269 RESID 49 (I): HA 3.548 3.548 3.796 -0.248 RESID 49 (I): C 177.903 177.903 178.040 -0.137 RESID 49 (I): CA 64.421 64.421 62.541 1.880 RESID 49 (I): CB 38.417 38.417 37.448 0.969 RESID 49 (I): H 8.255 8.255 7.857 0.398 RESID 50 (L): N 117.521 117.521 120.440 -2.919 RESID 50 (L): HA 4.051 4.051 4.155 -0.104 RESID 50 (L): CA 56.196 56.196 57.337 -1.141 RESID 50 (L): CB 41.975 41.975 42.351 -0.376 RESID 50 (L): H 7.948 7.948 8.361 -0.413 RESID 51 (K): N 118.313 118.313 117.655 0.658 RESID 51 (K): HA 4.250 4.250 4.142 0.108 RESID 51 (K): CB 32.727 32.727 32.774 -0.047 RESID 51 (K): H 7.400 7.400 7.896 -0.496 N HA C CA CB H RESID 3 (I): 2.077 0.718 -0.473 -3.053 0.756 0.437 RESID 4 (D): 1.748 0.114 -0.478 -1.220 1.226 -0.464 RESID 5 (E): 0.610 -0.020 -0.185 -0.035 -0.110 0.453 RESID 6 (W): 1.962 -0.024 -1.088 1.092 -0.072 0.008 RESID 7 (L): -0.318 -0.118 0.709 -0.161 0.385 -0.065 RESID 8 (L): 0.811 0.014 -0.971 -0.261 0.470 -0.547 RESID 9 (K): 0.741 0.051 0.403 -0.574 0.065 -0.793 RESID 10 (E): 0.196 -0.223 -0.328 0.063 -0.006 0.334 RESID 11 (A): -1.957 0.094 1.778 -0.226 0.526 -0.258 RESID 12 (K): 0.903 -0.263 -1.825 0.669 0.895 -0.175 RESID 13 (E): -0.972 -0.077 1.496 0.477 -0.309 0.393 RESID 14 (K): 0.125 -0.002 0.338 0.137 -0.196 0.245 RESID 15 (A): 0.188 -0.069 ----- 0.366 0.372 0.409 RESID 16 (I): 1.913 -0.169 0.226 4.405 1.396 0.768 RESID 17 (E): -0.428 0.108 0.019 -0.327 0.700 -0.439 RESID 18 (E): 1.155 -0.113 0.931 0.674 -0.025 0.517 RESID 19 (L): 0.529 -0.016 0.634 1.198 -0.531 0.539 RESID 20 (K): 0.097 0.204 2.892 1.001 0.376 0.447 RESID 21 (K): 3.450 -0.102 -0.390 0.707 -0.011 0.657 RESID 22 (A): 0.922 0.013 -0.374 -0.120 0.247 -0.165 RESID 23 (G): 0.107 ----- -0.029 0.392 ----- 0.232 RESID 24 (I): -0.204 -0.134 -0.389 0.292 -0.673 -0.203 RESID 25 (T): -2.645 0.265 1.280 -0.499 0.591 -0.232 RESID 26 (S): -1.089 0.028 ----- -0.249 0.037 -0.812 RESID 27 (D): -2.066 -0.012 -0.217 0.521 -0.115 0.129 RESID 28 (Y): -1.494 0.150 -0.095 -1.106 0.355 0.266 RESID 29 (Y): 0.592 0.019 -0.455 -0.982 -0.559 -0.371 RESID 30 (F): 1.571 0.125 ----- -0.142 -1.778 -0.279 RESID 31 (D): 0.074 -0.001 -0.113 0.264 0.004 0.512 RESID 32 (L): -1.472 -0.163 1.210 -0.103 -0.040 0.118 RESID 33 (I): 5.613 -0.195 1.447 0.140 -1.171 0.270 RESID 34 (N): -1.694 -0.013 1.455 0.984 -0.028 0.351 RESID 35 (K): -1.706 0.140 0.155 2.042 0.761 0.322 RESID 36 (A): 3.131 -0.007 1.022 1.262 2.167 -0.107 RESID 37 (K): -4.957 0.350 0.654 -0.733 2.456 0.513 RESID 38 (T): -1.151 0.363 ----- -1.843 1.524 0.128 RESID 39 (V): 1.178 -0.377 -0.388 0.652 -0.087 0.357 RESID 40 (E): -0.469 -0.036 0.625 0.704 -0.647 0.191 RESID 41 (G): 1.488 ----- ----- -0.433 ----- 0.435 RESID 42 (V): 1.746 -0.153 ----- 0.436 -0.110 0.526 RESID 43 (N): -0.611 -0.067 ----- -0.157 0.211 0.319 RESID 44 (A): -0.907 0.124 1.285 -0.040 -0.011 0.261 RESID 45 (L): 1.590 0.221 -1.020 -0.467 1.205 -0.836 RESID 46 (K): -0.256 -0.207 -1.132 1.062 -0.844 0.617 RESID 47 (D): -2.186 0.038 0.350 -0.311 -0.289 -0.149 RESID 48 (E): 0.785 -0.045 0.124 0.541 -0.235 0.001 RESID 49 (I): 1.269 -0.248 -0.137 1.880 0.969 0.398 RESID 50 (L): -2.919 -0.104 ----- -1.141 -0.376 -0.413 RESID 51 (K): 0.658 0.108 ----- ----- -0.047 -0.496 DATA CS_STAT_INFO N RMS: 1.785 ppm Count: 49 Average Difference: -0.158 +/- 1.796 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 52 Average Difference: -0.038 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 41 Average Difference: -0.253 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 49 Average Difference: -0.218 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 0.799 ppm Count: 48 Average Difference: -0.180 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 49 Average Difference: -0.089 +/- 0.413 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.137 0.597 RESID 2 (T): C 176.150 176.150 175.228 0.922 RESID 2 (T): CA 62.455 62.455 59.595 2.860 RESID 2 (T): CB 69.870 69.870 70.626 -0.756 RESID 3 (I): N 122.054 122.054 119.978 2.076 RESID 3 (I): HA 4.210 4.210 3.467 0.743 RESID 3 (I): C 176.550 176.550 177.021 -0.471 RESID 3 (I): CA 62.377 62.377 65.406 -3.029 RESID 3 (I): CB 38.146 38.146 37.384 0.762 RESID 3 (I): H 8.568 8.568 8.125 0.443 RESID 4 (D): N 121.413 121.413 119.666 1.747 RESID 4 (D): HA 4.498 4.498 4.383 0.115 RESID 4 (D): C 178.421 178.421 178.898 -0.477 RESID 4 (D): CA 56.392 56.392 57.610 -1.218 RESID 4 (D): CB 40.970 40.970 39.748 1.222 RESID 4 (D): H 7.958 7.958 8.422 -0.464 RESID 5 (E): N 121.266 121.266 120.653 0.613 RESID 5 (E): HA 4.084 4.084 4.108 -0.024 RESID 5 (E): C 179.016 179.016 179.195 -0.179 RESID 5 (E): CA 59.126 59.126 59.155 -0.029 RESID 5 (E): CB 29.395 29.395 29.508 -0.113 RESID 5 (E): H 8.258 8.258 7.801 0.457 RESID 6 (W): N 122.457 122.457 120.506 1.951 RESID 6 (W): HA 4.424 4.424 4.445 -0.021 RESID 6 (W): C 177.897 177.897 178.983 -1.086 RESID 6 (W): CA 60.483 60.483 59.386 1.097 RESID 6 (W): CB 28.848 28.848 28.918 -0.070 RESID 6 (W): H 8.140 8.140 8.125 0.015 RESID 7 (L): N 119.589 119.589 119.884 -0.295 RESID 7 (L): HA 3.919 3.919 4.037 -0.118 RESID 7 (L): C 180.322 180.322 179.600 0.722 RESID 7 (L): CA 57.716 57.716 57.877 -0.161 RESID 7 (L): CB 41.975 41.975 41.581 0.394 RESID 7 (L): H 8.324 8.324 8.354 -0.030 RESID 8 (L): N 120.798 120.798 119.938 0.860 RESID 8 (L): HA 4.025 4.025 4.008 0.017 RESID 8 (L): C 177.359 177.359 178.331 -0.972 RESID 8 (L): CA 57.689 57.689 58.007 -0.318 RESID 8 (L): CB 41.868 41.868 41.394 0.474 RESID 8 (L): H 7.833 7.833 8.380 -0.547 RESID 9 (K): N 120.269 120.269 119.498 0.771 RESID 9 (K): HA 3.906 3.906 3.863 0.043 RESID 9 (K): C 179.263 179.263 178.846 0.417 RESID 9 (K): CA 59.681 59.681 60.235 -0.554 RESID 9 (K): CB 32.402 32.402 32.322 0.080 RESID 9 (K): H 7.761 7.761 8.559 -0.798 RESID 10 (E): N 118.857 118.857 118.672 0.185 RESID 10 (E): HA 3.917 3.917 4.151 -0.234 RESID 10 (E): C 178.431 178.431 178.782 -0.351 RESID 10 (E): CA 59.096 59.096 59.016 0.080 RESID 10 (E): CB 29.673 29.673 29.653 0.020 RESID 10 (E): H 8.185 8.185 7.827 0.358 RESID 11 (A): N 121.104 121.104 123.069 -1.965 RESID 11 (A): HA 4.137 4.137 4.045 0.092 RESID 11 (A): C 181.388 181.388 179.599 1.789 RESID 11 (A): CA 54.994 54.994 55.225 -0.231 RESID 11 (A): CB 18.781 18.781 18.273 0.508 RESID 11 (A): H 8.033 8.033 8.297 -0.264 RESID 12 (K): N 119.390 119.390 118.409 0.981 RESID 12 (K): HA 3.668 3.668 3.945 -0.277 RESID 12 (K): C 177.426 177.426 179.278 -1.852 RESID 12 (K): CA 60.574 60.574 59.871 0.703 RESID 12 (K): CB 33.249 33.249 32.365 0.884 RESID 12 (K): H 8.255 8.255 8.335 -0.080 RESID 13 (E): N 117.859 117.859 119.095 -1.236 RESID 13 (E): HA 3.899 3.899 4.036 -0.137 RESID 13 (E): C 180.314 180.314 179.134 1.180 RESID 13 (E): CA 59.735 59.735 59.167 0.568 RESID 13 (E): CB 29.326 29.326 29.641 -0.315 RESID 13 (E): H 8.014 8.014 7.669 0.345 RESID 14 (K): N 119.181 119.181 118.188 0.993 RESID 14 (K): HA 4.051 4.051 4.170 -0.119 RESID 14 (K): C 179.196 179.196 178.730 0.466 RESID 14 (K): CA 59.052 59.052 57.830 1.222 RESID 14 (K): CB 32.267 32.267 32.255 0.012 RESID 14 (K): H 8.445 8.445 8.085 0.360 RESID 15 (A): N 122.007 122.007 121.666 0.341 RESID 15 (A): HA 4.057 4.057 4.048 0.009 RESID 15 (A): CA 55.228 55.228 54.879 0.349 RESID 15 (A): CB 18.899 18.899 18.488 0.411 RESID 15 (A): H 8.100 8.100 7.728 0.372 RESID 16 (I): N 118.275 118.275 116.397 1.878 RESID 16 (I): HA 3.468 3.468 3.619 -0.151 RESID 16 (I): C 177.743 177.743 177.646 0.097 RESID 16 (I): CA 65.811 65.811 61.744 4.067 RESID 16 (I): CB 37.453 37.453 36.137 1.316 RESID 16 (I): H 8.271 8.271 7.622 0.649 RESID 17 (E): N 119.060 119.060 120.084 -1.024 RESID 17 (E): HA 4.003 4.003 3.871 0.132 RESID 17 (E): C 179.285 179.285 179.004 0.281 RESID 17 (E): CA 59.647 59.647 59.748 -0.101 RESID 17 (E): CB 29.316 29.316 28.974 0.342 RESID 17 (E): H 7.811 7.811 7.696 0.115 RESID 18 (E): N 120.130 120.130 118.520 1.610 RESID 18 (E): HA 3.945 3.945 4.092 -0.147 RESID 18 (E): C 180.066 180.066 179.072 0.994 RESID 18 (E): CA 59.447 59.447 58.697 0.750 RESID 18 (E): CB 29.329 29.329 29.103 0.226 RESID 18 (E): H 8.175 8.175 7.679 0.496 RESID 19 (L): N 121.175 121.175 120.889 0.286 RESID 19 (L): HA 4.061 4.061 4.061 0.000 RESID 19 (L): C 179.299 179.299 178.717 0.582 RESID 19 (L): CA 58.931 58.931 57.782 1.149 RESID 19 (L): CB 40.881 40.881 41.429 -0.548 RESID 19 (L): H 8.465 8.465 7.908 0.557 RESID 20 (K): N 119.785 119.785 119.587 0.198 RESID 20 (K): HA 4.293 4.293 4.238 0.055 RESID 20 (K): C 182.165 182.165 179.274 2.891 RESID 20 (K): CA 60.442 60.442 59.333 1.109 RESID 20 (K): CB 32.647 32.647 32.251 0.397 RESID 20 (K): H 8.623 8.623 8.034 0.589 RESID 21 (K): N 121.670 121.670 118.487 3.183 RESID 21 (K): HA 4.038 4.038 4.118 -0.080 RESID 21 (K): C 177.897 177.897 178.045 -0.148 RESID 21 (K): CA 59.163 59.163 58.535 0.628 RESID 21 (K): CB 32.376 32.376 32.396 -0.020 RESID 21 (K): H 8.325 8.325 7.794 0.531 RESID 22 (A): N 120.279 120.279 119.266 1.013 RESID 22 (A): HA 4.449 4.449 4.430 0.019 RESID 22 (A): C 177.359 177.359 177.408 -0.049 RESID 22 (A): CA 52.298 52.298 52.043 0.255 RESID 22 (A): CB 19.367 19.367 18.714 0.653 RESID 22 (A): H 7.529 7.529 7.444 0.085 RESID 23 (G): N 106.391 106.391 106.224 0.167 RESID 23 (G): C 174.274 174.274 174.367 -0.093 RESID 23 (G): CA 45.309 45.309 44.889 0.420 RESID 23 (G): H 7.906 7.906 7.557 0.349 RESID 24 (I): N 123.587 123.587 123.877 -0.290 RESID 24 (I): HA 4.144 4.144 4.301 -0.157 RESID 24 (I): C 175.473 175.473 175.900 -0.427 RESID 24 (I): CA 60.663 60.663 60.301 0.362 RESID 24 (I): CB 36.812 36.812 37.246 -0.434 RESID 24 (I): H 8.186 8.186 8.380 -0.194 RESID 25 (T): N 114.456 114.456 117.449 -2.993 RESID 25 (T): HA 4.684 4.684 4.492 0.192 RESID 25 (T): C 175.454 175.454 174.413 1.041 RESID 25 (T): CA 60.572 60.572 61.240 -0.668 RESID 25 (T): CB 69.985 69.985 69.626 0.359 RESID 25 (T): H 8.232 8.232 8.445 -0.213 RESID 26 (S): N 116.146 116.146 117.931 -1.785 RESID 26 (S): HA 4.343 4.343 4.184 0.159 RESID 26 (S): CA 57.276 57.276 58.525 -1.249 RESID 26 (S): CB 63.498 63.498 63.482 0.016 RESID 26 (S): H 6.770 6.770 7.663 -0.893 RESID 27 (D): N 128.128 128.128 129.633 -1.505 RESID 27 (D): HA 4.237 4.237 4.233 0.004 RESID 27 (D): C 177.390 177.390 177.532 -0.142 RESID 27 (D): CA 56.869 56.869 56.158 0.711 RESID 27 (D): CB 40.508 40.508 40.567 -0.059 RESID 27 (D): H 8.653 8.653 8.602 0.051 RESID 28 (Y): N 119.704 119.704 121.284 -1.580 RESID 28 (Y): HA 4.131 4.131 3.961 0.170 RESID 28 (Y): C 177.359 177.359 177.270 0.089 RESID 28 (Y): CA 60.799 60.799 62.126 -1.327 RESID 28 (Y): CB 38.514 38.514 38.147 0.367 RESID 28 (Y): H 7.921 7.921 7.619 0.302 RESID 29 (Y): N 116.357 116.357 115.672 0.685 RESID 29 (Y): HA 4.144 4.144 4.126 0.018 RESID 29 (Y): C 177.875 177.875 178.294 -0.419 RESID 29 (Y): CA 60.010 60.010 61.002 -0.992 RESID 29 (Y): CB 37.657 37.657 38.228 -0.571 RESID 29 (Y): H 7.187 7.187 7.538 -0.351 RESID 30 (F): N 118.689 118.689 116.924 1.765 RESID 30 (F): HA 4.383 4.383 4.276 0.107 RESID 30 (F): CA 58.384 58.384 58.350 0.034 RESID 30 (F): CB 36.284 36.284 37.974 -1.690 RESID 30 (F): H 7.532 7.532 7.653 -0.121 RESID 31 (D): N 119.338 119.338 119.375 -0.037 RESID 31 (D): HA 4.449 4.449 4.451 -0.002 RESID 31 (D): C 178.161 178.161 178.270 -0.109 RESID 31 (D): CA 57.220 57.220 56.978 0.242 RESID 31 (D): CB 40.960 40.960 40.956 0.004 RESID 31 (D): H 8.374 8.374 7.888 0.486 RESID 32 (L): N 117.964 117.964 119.496 -1.532 RESID 32 (L): HA 3.839 3.839 4.004 -0.165 RESID 32 (L): C 180.053 180.053 178.869 1.184 RESID 32 (L): CA 57.689 57.689 57.779 -0.090 RESID 32 (L): CB 41.975 41.975 41.998 -0.023 RESID 32 (L): H 7.360 7.360 7.199 0.161 RESID 33 (I): N 118.484 118.484 112.919 5.565 RESID 33 (I): HA 3.610 3.610 3.812 -0.202 RESID 33 (I): C 177.928 177.928 176.468 1.460 RESID 33 (I): CA 63.626 63.626 63.523 0.103 RESID 33 (I): CB 36.505 36.505 37.686 -1.181 RESID 33 (I): H 7.672 7.672 7.409 0.263 RESID 34 (N): N 115.618 115.618 117.457 -1.839 RESID 34 (N): HA 4.510 4.510 4.539 -0.029 RESID 34 (N): C 178.105 178.105 176.888 1.217 RESID 34 (N): CA 55.744 55.744 54.792 0.952 RESID 34 (N): CB 38.580 38.580 38.546 0.034 RESID 34 (N): H 8.278 8.278 7.904 0.374 RESID 35 (K): N 119.231 119.231 121.233 -2.002 RESID 35 (K): HA 4.277 4.277 4.150 0.127 RESID 35 (K): C 177.052 177.052 176.755 0.297 RESID 35 (K): CA 60.033 60.033 58.024 2.009 RESID 35 (K): CB 33.430 33.430 32.706 0.724 RESID 35 (K): H 7.795 7.795 7.598 0.197 RESID 36 (A): N 124.933 124.933 121.892 3.041 RESID 36 (A): HA 4.244 4.244 4.260 -0.016 RESID 36 (A): C 177.894 177.894 176.827 1.067 RESID 36 (A): CA 53.353 53.353 52.029 1.324 RESID 36 (A): CB 19.485 19.485 17.328 2.157 RESID 36 (A): H 7.423 7.423 7.530 -0.107 RESID 37 (K): N 116.504 116.504 121.370 -4.866 RESID 37 (K): HA 4.409 4.409 4.062 0.347 RESID 37 (K): C 176.488 176.488 175.792 0.696 RESID 37 (K): CA 56.823 56.823 57.533 -0.710 RESID 37 (K): CB 35.138 35.138 32.673 2.465 RESID 37 (K): H 8.629 8.629 8.088 0.541 RESID 38 (T): N 105.486 105.486 106.714 -1.228 RESID 38 (T): HA 4.833 4.833 4.472 0.361 RESID 38 (T): CA 58.158 58.158 60.028 -1.870 RESID 38 (T): CB 73.152 73.152 71.610 1.542 RESID 38 (T): H 7.383 7.383 7.256 0.127 RESID 39 (V): N 123.989 123.989 123.032 0.957 RESID 39 (V): HA 3.243 3.243 3.613 -0.370 RESID 39 (V): C 177.557 177.557 177.958 -0.401 RESID 39 (V): CA 67.185 67.185 66.596 0.590 RESID 39 (V): CB 31.856 31.856 31.935 -0.079 RESID 39 (V): H 9.111 9.111 8.775 0.336 RESID 40 (E): N 118.944 118.944 119.434 -0.490 RESID 40 (E): HA 4.051 4.051 4.086 -0.035 RESID 40 (E): C 179.673 179.673 179.064 0.609 RESID 40 (E): CA 60.190 60.190 59.535 0.655 RESID 40 (E): CB 28.457 28.457 29.110 -0.653 RESID 40 (E): H 9.090 9.090 8.904 0.186 RESID 41 (G): N 110.034 110.034 108.575 1.459 RESID 41 (G): CA 46.673 46.673 47.083 -0.410 RESID 41 (G): H 8.397 8.397 7.929 0.468 RESID 42 (V): N 123.405 123.405 121.669 1.736 RESID 42 (V): HA 3.376 3.376 3.529 -0.153 RESID 42 (V): CA 67.065 67.065 66.642 0.423 RESID 42 (V): CB 31.555 31.555 31.676 -0.121 RESID 42 (V): H 8.066 8.066 7.596 0.470 RESID 43 (N): N 117.009 117.009 117.529 -0.520 RESID 43 (N): HA 4.330 4.330 4.403 -0.073 RESID 43 (N): CA 55.931 55.931 56.066 -0.135 RESID 43 (N): CB 38.587 38.587 38.421 0.166 RESID 43 (N): H 8.096 8.096 7.855 0.241 RESID 44 (A): N 122.044 122.044 122.870 -0.826 RESID 44 (A): HA 4.210 4.210 4.086 0.124 RESID 44 (A): C 181.094 181.094 179.826 1.268 RESID 44 (A): CA 54.877 54.877 54.894 -0.017 RESID 44 (A): CB 18.430 18.430 18.441 -0.011 RESID 44 (A): H 8.256 8.256 7.975 0.281 RESID 45 (L): N 120.165 120.165 118.573 1.592 RESID 45 (L): HA 4.144 4.144 3.926 0.218 RESID 45 (L): C 178.439 178.439 179.475 -1.036 RESID 45 (L): CA 57.338 57.338 57.873 -0.535 RESID 45 (L): CB 42.923 42.923 41.688 1.235 RESID 45 (L): H 7.731 7.731 8.540 -0.809 RESID 46 (K): N 119.132 119.132 119.011 0.121 RESID 46 (K): HA 3.707 3.707 3.889 -0.182 RESID 46 (K): C 177.322 177.322 178.244 -0.922 RESID 46 (K): CA 60.539 60.539 59.403 1.136 RESID 46 (K): CB 31.289 31.289 32.121 -0.832 RESID 46 (K): H 8.391 8.391 7.576 0.815 RESID 47 (D): N 117.066 117.066 119.198 -2.132 RESID 47 (D): HA 4.343 4.343 4.333 0.010 RESID 47 (D): C 178.602 178.602 178.168 0.434 RESID 47 (D): CA 57.309 57.309 57.440 -0.131 RESID 47 (D): CB 40.374 40.374 40.680 -0.306 RESID 47 (D): H 7.945 7.945 8.008 -0.063 RESID 48 (E): N 119.390 119.390 118.635 0.755 RESID 48 (E): HA 3.998 3.998 3.991 0.007 RESID 48 (E): C 179.248 179.248 178.269 0.979 RESID 48 (E): CA 59.478 59.478 58.903 0.575 RESID 48 (E): CB 29.395 29.395 29.635 -0.240 RESID 48 (E): H 7.714 7.714 7.589 0.125 RESID 49 (I): N 120.241 120.241 117.519 2.722 RESID 49 (I): HA 3.548 3.548 3.821 -0.273 RESID 49 (I): C 177.903 177.903 178.656 -0.753 RESID 49 (I): CA 64.421 64.421 63.802 0.619 RESID 49 (I): CB 38.417 38.417 38.328 0.089 RESID 49 (I): H 8.255 8.255 7.612 0.643 RESID 50 (L): N 117.521 117.521 122.620 -5.099 RESID 50 (L): HA 4.051 4.051 4.061 -0.010 RESID 50 (L): CA 56.196 56.196 57.659 -1.463 RESID 50 (L): CB 41.975 41.975 42.301 -0.326 RESID 50 (L): H 7.948 7.948 8.341 -0.393 RESID 51 (K): N 118.313 118.313 117.349 0.964 RESID 51 (K): HA 4.250 4.250 4.358 -0.108 RESID 51 (K): CB 32.727 32.727 32.889 -0.162 RESID 51 (K): H 7.400 7.400 8.005 -0.605 N HA C CA CB H RESID 3 (I): 2.076 0.743 -0.471 -3.029 0.762 0.443 RESID 4 (D): 1.747 0.115 -0.477 -1.218 1.222 -0.464 RESID 5 (E): 0.613 -0.024 -0.179 -0.029 -0.113 0.457 RESID 6 (W): 1.951 -0.021 -1.086 1.097 -0.070 0.015 RESID 7 (L): -0.295 -0.118 0.722 -0.161 0.394 -0.030 RESID 8 (L): 0.860 0.017 -0.972 -0.318 0.474 -0.547 RESID 9 (K): 0.771 0.043 0.417 -0.554 0.080 -0.798 RESID 10 (E): 0.185 -0.234 -0.351 0.080 0.020 0.358 RESID 11 (A): -1.965 0.092 1.789 -0.231 0.508 -0.264 RESID 12 (K): 0.981 -0.277 -1.852 0.703 0.884 -0.080 RESID 13 (E): -1.236 -0.137 1.180 0.568 -0.315 0.345 RESID 14 (K): 0.993 -0.119 0.466 1.222 0.012 0.360 RESID 15 (A): 0.341 0.009 ----- 0.349 0.411 0.372 RESID 16 (I): 1.878 -0.151 0.097 4.067 1.316 0.649 RESID 17 (E): -1.024 0.132 0.281 -0.101 0.342 0.115 RESID 18 (E): 1.610 -0.147 0.994 0.750 0.226 0.496 RESID 19 (L): 0.286 0.000 0.582 1.149 -0.548 0.557 RESID 20 (K): 0.198 0.055 2.891 1.109 0.397 0.589 RESID 21 (K): 3.183 -0.080 -0.148 0.628 -0.020 0.531 RESID 22 (A): 1.013 0.019 -0.049 0.255 0.653 0.085 RESID 23 (G): 0.167 ----- -0.093 0.420 ----- 0.349 RESID 24 (I): -0.290 -0.157 -0.427 0.362 -0.434 -0.194 RESID 25 (T): -2.993 0.192 1.041 -0.668 0.359 -0.213 RESID 26 (S): -1.785 0.159 ----- -1.249 0.016 -0.893 RESID 27 (D): -1.505 0.004 -0.142 0.711 -0.059 0.051 RESID 28 (Y): -1.580 0.170 0.089 -1.327 0.367 0.302 RESID 29 (Y): 0.685 0.018 -0.419 -0.992 -0.571 -0.351 RESID 30 (F): 1.765 0.107 ----- 0.034 -1.690 -0.121 RESID 31 (D): -0.037 -0.002 -0.109 0.242 0.004 0.486 RESID 32 (L): -1.532 -0.165 1.184 -0.090 -0.023 0.161 RESID 33 (I): 5.565 -0.202 1.460 0.103 -1.181 0.263 RESID 34 (N): -1.839 -0.029 1.217 0.952 0.034 0.374 RESID 35 (K): -2.002 0.127 0.297 2.009 0.724 0.197 RESID 36 (A): 3.041 -0.016 1.067 1.324 2.157 -0.107 RESID 37 (K): -4.866 0.347 0.696 -0.710 2.465 0.541 RESID 38 (T): -1.228 0.361 ----- -1.870 1.542 0.127 RESID 39 (V): 0.957 -0.370 -0.401 0.590 -0.079 0.336 RESID 40 (E): -0.490 -0.035 0.609 0.655 -0.653 0.186 RESID 41 (G): 1.459 ----- ----- -0.410 ----- 0.468 RESID 42 (V): 1.736 -0.153 ----- 0.423 -0.121 0.470 RESID 43 (N): -0.520 -0.073 ----- -0.135 0.166 0.241 RESID 44 (A): -0.826 0.124 1.268 -0.017 -0.011 0.281 RESID 45 (L): 1.592 0.218 -1.036 -0.535 1.235 -0.809 RESID 46 (K): 0.121 -0.182 -0.922 1.136 -0.832 0.815 RESID 47 (D): -2.132 0.010 0.434 -0.131 -0.306 -0.063 RESID 48 (E): 0.755 0.007 0.979 0.575 -0.240 0.125 RESID 49 (I): 2.722 -0.273 -0.753 0.619 0.089 0.643 RESID 50 (L): -5.099 -0.010 ----- -1.463 -0.326 -0.393 RESID 51 (K): 0.964 -0.108 ----- ----- -0.162 -0.605 DATA CS_STAT_INFO N RMS: 1.937 ppm Count: 49 Average Difference: -0.142 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 52 Average Difference: -0.031 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 41 Average Difference: -0.263 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 49 Average Difference: -0.199 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 0.774 ppm Count: 48 Average Difference: -0.174 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 49 Average Difference: -0.120 +/- 0.412 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.135 0.599 RESID 2 (T): C 176.150 176.150 175.228 0.922 RESID 2 (T): CA 62.455 62.455 59.586 2.869 RESID 2 (T): CB 69.870 69.870 70.626 -0.756 RESID 3 (I): N 122.054 122.054 119.950 2.104 RESID 3 (I): HA 4.210 4.210 3.456 0.754 RESID 3 (I): C 176.550 176.550 177.030 -0.480 RESID 3 (I): CA 62.377 62.377 65.450 -3.073 RESID 3 (I): CB 38.146 38.146 37.377 0.769 RESID 3 (I): H 8.568 8.568 8.119 0.449 RESID 4 (D): N 121.413 121.413 119.586 1.827 RESID 4 (D): HA 4.498 4.498 4.383 0.115 RESID 4 (D): C 178.421 178.421 178.891 -0.470 RESID 4 (D): CA 56.392 56.392 57.599 -1.206 RESID 4 (D): CB 40.970 40.970 39.750 1.220 RESID 4 (D): H 7.958 7.958 8.423 -0.465 RESID 5 (E): N 121.266 121.266 120.655 0.611 RESID 5 (E): HA 4.084 4.084 4.108 -0.024 RESID 5 (E): C 179.016 179.016 179.211 -0.195 RESID 5 (E): CA 59.126 59.126 59.148 -0.022 RESID 5 (E): CB 29.395 29.395 29.503 -0.108 RESID 5 (E): H 8.258 8.258 7.754 0.504 RESID 6 (W): N 122.457 122.457 120.500 1.957 RESID 6 (W): HA 4.424 4.424 4.442 -0.018 RESID 6 (W): C 177.897 177.897 178.990 -1.093 RESID 6 (W): CA 60.483 60.483 59.437 1.046 RESID 6 (W): CB 28.848 28.848 28.921 -0.073 RESID 6 (W): H 8.140 8.140 8.223 -0.083 RESID 7 (L): N 119.589 119.589 119.699 -0.110 RESID 7 (L): HA 3.919 3.919 4.025 -0.106 RESID 7 (L): C 180.322 180.322 179.592 0.730 RESID 7 (L): CA 57.716 57.716 57.922 -0.206 RESID 7 (L): CB 41.975 41.975 41.570 0.405 RESID 7 (L): H 8.324 8.324 8.263 0.061 RESID 8 (L): N 120.798 120.798 119.944 0.854 RESID 8 (L): HA 4.025 4.025 4.011 0.014 RESID 8 (L): C 177.359 177.359 178.322 -0.963 RESID 8 (L): CA 57.689 57.689 57.937 -0.248 RESID 8 (L): CB 41.868 41.868 41.409 0.459 RESID 8 (L): H 7.833 7.833 8.406 -0.573 RESID 9 (K): N 120.269 120.269 119.569 0.700 RESID 9 (K): HA 3.906 3.906 3.851 0.055 RESID 9 (K): C 179.263 179.263 178.832 0.431 RESID 9 (K): CA 59.681 59.681 60.281 -0.600 RESID 9 (K): CB 32.402 32.402 32.314 0.088 RESID 9 (K): H 7.761 7.761 8.545 -0.784 RESID 10 (E): N 118.857 118.857 118.649 0.208 RESID 10 (E): HA 3.917 3.917 4.136 -0.219 RESID 10 (E): C 178.431 178.431 178.787 -0.356 RESID 10 (E): CA 59.096 59.096 59.047 0.049 RESID 10 (E): CB 29.673 29.673 29.660 0.013 RESID 10 (E): H 8.185 8.185 7.764 0.421 RESID 11 (A): N 121.104 121.104 123.048 -1.944 RESID 11 (A): HA 4.137 4.137 4.046 0.091 RESID 11 (A): C 181.388 181.388 179.626 1.762 RESID 11 (A): CA 54.994 54.994 55.207 -0.213 RESID 11 (A): CB 18.781 18.781 18.264 0.517 RESID 11 (A): H 8.033 8.033 8.225 -0.192 RESID 12 (K): N 119.390 119.390 118.593 0.797 RESID 12 (K): HA 3.668 3.668 3.934 -0.266 RESID 12 (K): C 177.426 177.426 179.188 -1.762 RESID 12 (K): CA 60.574 60.574 59.939 0.635 RESID 12 (K): CB 33.249 33.249 32.362 0.887 RESID 12 (K): H 8.255 8.255 8.384 -0.129 RESID 13 (E): N 117.859 117.859 119.324 -1.465 RESID 13 (E): HA 3.899 3.899 4.022 -0.123 RESID 13 (E): C 180.314 180.314 179.066 1.248 RESID 13 (E): CA 59.735 59.735 59.248 0.487 RESID 13 (E): CB 29.326 29.326 29.599 -0.273 RESID 13 (E): H 8.014 8.014 7.709 0.305 RESID 14 (K): N 119.181 119.181 119.050 0.131 RESID 14 (K): HA 4.051 4.051 4.115 -0.064 RESID 14 (K): C 179.196 179.196 178.662 0.534 RESID 14 (K): CA 59.052 59.052 59.108 -0.056 RESID 14 (K): CB 32.267 32.267 32.565 -0.298 RESID 14 (K): H 8.445 8.445 8.227 0.218 RESID 15 (A): N 122.007 122.007 121.705 0.302 RESID 15 (A): HA 4.057 4.057 4.024 0.033 RESID 15 (A): CA 55.228 55.228 54.975 0.253 RESID 15 (A): CB 18.899 18.899 18.580 0.319 RESID 15 (A): H 8.100 8.100 7.643 0.457 RESID 16 (I): N 118.275 118.275 117.781 0.494 RESID 16 (I): HA 3.468 3.468 3.631 -0.163 RESID 16 (I): C 177.743 177.743 177.387 0.356 RESID 16 (I): CA 65.811 65.811 61.390 4.421 RESID 16 (I): CB 37.453 37.453 35.594 1.859 RESID 16 (I): H 8.271 8.271 7.396 0.875 RESID 17 (E): N 119.060 119.060 121.116 -2.056 RESID 17 (E): HA 4.003 4.003 3.805 0.198 RESID 17 (E): C 179.285 179.285 178.666 0.619 RESID 17 (E): CA 59.647 59.647 60.220 -0.573 RESID 17 (E): CB 29.316 29.316 29.175 0.141 RESID 17 (E): H 7.811 7.811 7.874 -0.063 RESID 18 (E): N 120.130 120.130 118.690 1.440 RESID 18 (E): HA 3.945 3.945 4.029 -0.084 RESID 18 (E): C 180.066 180.066 179.217 0.849 RESID 18 (E): CA 59.447 59.447 58.956 0.491 RESID 18 (E): CB 29.329 29.329 29.388 -0.059 RESID 18 (E): H 8.175 8.175 7.685 0.490 RESID 19 (L): N 121.175 121.175 120.476 0.699 RESID 19 (L): HA 4.061 4.061 4.075 -0.014 RESID 19 (L): C 179.299 179.299 178.684 0.615 RESID 19 (L): CA 58.931 58.931 57.731 1.200 RESID 19 (L): CB 40.881 40.881 41.391 -0.510 RESID 19 (L): H 8.465 8.465 7.726 0.739 RESID 20 (K): N 119.785 119.785 119.769 0.016 RESID 20 (K): HA 4.293 4.293 4.093 0.200 RESID 20 (K): C 182.165 182.165 179.285 2.880 RESID 20 (K): CA 60.442 60.442 59.435 1.006 RESID 20 (K): CB 32.647 32.647 32.268 0.379 RESID 20 (K): H 8.623 8.623 8.221 0.402 RESID 21 (K): N 121.670 121.670 118.340 3.330 RESID 21 (K): HA 4.038 4.038 4.132 -0.094 RESID 21 (K): C 177.897 177.897 178.322 -0.425 RESID 21 (K): CA 59.163 59.163 58.502 0.661 RESID 21 (K): CB 32.376 32.376 32.373 0.003 RESID 21 (K): H 8.325 8.325 7.754 0.571 RESID 22 (A): N 120.279 120.279 119.298 0.981 RESID 22 (A): HA 4.449 4.449 4.445 0.004 RESID 22 (A): C 177.359 177.359 177.533 -0.174 RESID 22 (A): CA 52.298 52.298 52.248 0.050 RESID 22 (A): CB 19.367 19.367 18.990 0.377 RESID 22 (A): H 7.529 7.529 7.721 -0.192 RESID 23 (G): N 106.391 106.391 106.313 0.078 RESID 23 (G): C 174.274 174.274 174.507 -0.233 RESID 23 (G): CA 45.309 45.309 44.905 0.404 RESID 23 (G): H 7.906 7.906 7.496 0.410 RESID 24 (I): N 123.587 123.587 123.608 -0.021 RESID 24 (I): HA 4.144 4.144 4.218 -0.074 RESID 24 (I): C 175.473 175.473 176.124 -0.651 RESID 24 (I): CA 60.663 60.663 60.774 -0.111 RESID 24 (I): CB 36.812 36.812 37.452 -0.640 RESID 24 (I): H 8.186 8.186 8.366 -0.180 RESID 25 (T): N 114.456 114.456 117.373 -2.917 RESID 25 (T): HA 4.684 4.684 4.408 0.276 RESID 25 (T): C 175.454 175.454 174.362 1.092 RESID 25 (T): CA 60.572 60.572 61.293 -0.721 RESID 25 (T): CB 69.985 69.985 69.420 0.565 RESID 25 (T): H 8.232 8.232 8.398 -0.166 RESID 26 (S): N 116.146 116.146 117.337 -1.191 RESID 26 (S): HA 4.343 4.343 4.301 0.042 RESID 26 (S): CA 57.276 57.276 57.693 -0.417 RESID 26 (S): CB 63.498 63.498 63.420 0.078 RESID 26 (S): H 6.770 6.770 7.610 -0.840 RESID 27 (D): N 128.128 128.128 130.066 -1.938 RESID 27 (D): HA 4.237 4.237 4.254 -0.017 RESID 27 (D): C 177.390 177.390 177.539 -0.149 RESID 27 (D): CA 56.869 56.869 56.146 0.723 RESID 27 (D): CB 40.508 40.508 40.661 -0.153 RESID 27 (D): H 8.653 8.653 8.519 0.134 RESID 28 (Y): N 119.704 119.704 121.320 -1.616 RESID 28 (Y): HA 4.131 4.131 3.975 0.156 RESID 28 (Y): C 177.359 177.359 177.388 -0.029 RESID 28 (Y): CA 60.799 60.799 61.967 -1.168 RESID 28 (Y): CB 38.514 38.514 38.143 0.371 RESID 28 (Y): H 7.921 7.921 7.674 0.247 RESID 29 (Y): N 116.357 116.357 115.627 0.730 RESID 29 (Y): HA 4.144 4.144 4.122 0.022 RESID 29 (Y): C 177.875 177.875 178.312 -0.437 RESID 29 (Y): CA 60.010 60.010 61.004 -0.994 RESID 29 (Y): CB 37.657 37.657 38.185 -0.528 RESID 29 (Y): H 7.187 7.187 7.528 -0.341 RESID 30 (F): N 118.689 118.689 117.163 1.526 RESID 30 (F): HA 4.383 4.383 4.256 0.127 RESID 30 (F): CA 58.384 58.384 58.587 -0.203 RESID 30 (F): CB 36.284 36.284 38.085 -1.801 RESID 30 (F): H 7.532 7.532 7.633 -0.101 RESID 31 (D): N 119.338 119.338 119.181 0.157 RESID 31 (D): HA 4.449 4.449 4.450 -0.001 RESID 31 (D): C 178.161 178.161 178.285 -0.124 RESID 31 (D): CA 57.220 57.220 56.947 0.273 RESID 31 (D): CB 40.960 40.960 40.971 -0.011 RESID 31 (D): H 8.374 8.374 7.849 0.525 RESID 32 (L): N 117.964 117.964 119.366 -1.402 RESID 32 (L): HA 3.839 3.839 3.999 -0.160 RESID 32 (L): C 180.053 180.053 178.841 1.212 RESID 32 (L): CA 57.689 57.689 57.771 -0.082 RESID 32 (L): CB 41.975 41.975 41.995 -0.020 RESID 32 (L): H 7.360 7.360 7.198 0.162 RESID 33 (I): N 118.484 118.484 112.925 5.559 RESID 33 (I): HA 3.610 3.610 3.804 -0.194 RESID 33 (I): C 177.928 177.928 176.494 1.434 RESID 33 (I): CA 63.626 63.626 63.472 0.154 RESID 33 (I): CB 36.505 36.505 37.667 -1.162 RESID 33 (I): H 7.672 7.672 7.401 0.271 RESID 34 (N): N 115.618 115.618 117.392 -1.774 RESID 34 (N): HA 4.510 4.510 4.514 -0.004 RESID 34 (N): C 178.105 178.105 176.754 1.351 RESID 34 (N): CA 55.744 55.744 54.794 0.950 RESID 34 (N): CB 38.580 38.580 38.598 -0.018 RESID 34 (N): H 8.278 8.278 7.966 0.312 RESID 35 (K): N 119.231 119.231 121.155 -1.924 RESID 35 (K): HA 4.277 4.277 4.135 0.142 RESID 35 (K): C 177.052 177.052 176.902 0.150 RESID 35 (K): CA 60.033 60.033 58.104 1.929 RESID 35 (K): CB 33.430 33.430 32.637 0.793 RESID 35 (K): H 7.795 7.795 7.431 0.364 RESID 36 (A): N 124.933 124.933 121.797 3.136 RESID 36 (A): HA 4.244 4.244 4.263 -0.019 RESID 36 (A): C 177.894 177.894 176.809 1.085 RESID 36 (A): CA 53.353 53.353 52.017 1.336 RESID 36 (A): CB 19.485 19.485 17.321 2.164 RESID 36 (A): H 7.423 7.423 7.528 -0.105 RESID 37 (K): N 116.504 116.504 121.431 -4.927 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.832 0.656 RESID 37 (K): CA 56.823 56.823 57.517 -0.694 RESID 37 (K): CB 35.138 35.138 32.663 2.475 RESID 37 (K): H 8.629 8.629 8.085 0.544 RESID 38 (T): N 105.486 105.486 106.835 -1.349 RESID 38 (T): HA 4.833 4.833 4.468 0.365 RESID 38 (T): CA 58.158 58.158 60.060 -1.902 RESID 38 (T): CB 73.152 73.152 71.532 1.620 RESID 38 (T): H 7.383 7.383 7.263 0.120 RESID 39 (V): N 123.989 123.989 123.083 0.906 RESID 39 (V): HA 3.243 3.243 3.617 -0.374 RESID 39 (V): C 177.557 177.557 177.957 -0.400 RESID 39 (V): CA 67.185 67.185 66.550 0.635 RESID 39 (V): CB 31.856 31.856 31.938 -0.082 RESID 39 (V): H 9.111 9.111 8.766 0.345 RESID 40 (E): N 118.944 118.944 119.418 -0.474 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.056 0.617 RESID 40 (E): CA 60.190 60.190 59.504 0.686 RESID 40 (E): CB 28.457 28.457 29.104 -0.647 RESID 40 (E): H 9.090 9.090 8.906 0.184 RESID 41 (G): N 110.034 110.034 108.553 1.481 RESID 41 (G): CA 46.673 46.673 47.090 -0.417 RESID 41 (G): H 8.397 8.397 7.923 0.474 RESID 42 (V): N 123.405 123.405 121.682 1.723 RESID 42 (V): HA 3.376 3.376 3.529 -0.153 RESID 42 (V): CA 67.065 67.065 66.648 0.417 RESID 42 (V): CB 31.555 31.555 31.671 -0.116 RESID 42 (V): H 8.066 8.066 7.566 0.500 RESID 43 (N): N 117.009 117.009 117.620 -0.611 RESID 43 (N): HA 4.330 4.330 4.396 -0.066 RESID 43 (N): CA 55.931 55.931 56.100 -0.169 RESID 43 (N): CB 38.587 38.587 38.377 0.210 RESID 43 (N): H 8.096 8.096 7.840 0.256 RESID 44 (A): N 122.044 122.044 122.954 -0.910 RESID 44 (A): HA 4.210 4.210 4.086 0.124 RESID 44 (A): C 181.094 181.094 179.812 1.282 RESID 44 (A): CA 54.877 54.877 54.915 -0.038 RESID 44 (A): CB 18.430 18.430 18.439 -0.010 RESID 44 (A): H 8.256 8.256 7.976 0.280 RESID 45 (L): N 120.165 120.165 118.608 1.557 RESID 45 (L): HA 4.144 4.144 3.922 0.222 RESID 45 (L): C 178.439 178.439 179.452 -1.013 RESID 45 (L): CA 57.338 57.338 57.833 -0.494 RESID 45 (L): CB 42.923 42.923 41.714 1.209 RESID 45 (L): H 7.731 7.731 8.550 -0.819 RESID 46 (K): N 119.132 119.132 119.033 0.099 RESID 46 (K): HA 3.707 3.707 3.867 -0.160 RESID 46 (K): C 177.322 177.322 178.155 -0.833 RESID 46 (K): CA 60.539 60.539 59.438 1.101 RESID 46 (K): CB 31.289 31.289 32.114 -0.824 RESID 46 (K): H 8.391 8.391 7.798 0.593 RESID 47 (D): N 117.066 117.066 119.259 -2.193 RESID 47 (D): HA 4.343 4.343 4.308 0.035 RESID 47 (D): C 178.602 178.602 178.259 0.343 RESID 47 (D): CA 57.309 57.309 57.585 -0.276 RESID 47 (D): CB 40.374 40.374 40.674 -0.300 RESID 47 (D): H 7.945 7.945 8.085 -0.140 RESID 48 (E): N 119.390 119.390 118.738 0.652 RESID 48 (E): HA 3.998 3.998 4.036 -0.038 RESID 48 (E): C 179.248 179.248 179.145 0.103 RESID 48 (E): CA 59.478 59.478 58.994 0.484 RESID 48 (E): CB 29.395 29.395 29.629 -0.234 RESID 48 (E): H 7.714 7.714 7.692 0.022 RESID 49 (I): N 120.241 120.241 118.998 1.243 RESID 49 (I): HA 3.548 3.548 3.799 -0.251 RESID 49 (I): C 177.903 177.903 178.053 -0.150 RESID 49 (I): CA 64.421 64.421 62.565 1.856 RESID 49 (I): CB 38.417 38.417 37.415 1.002 RESID 49 (I): H 8.255 8.255 7.890 0.365 RESID 50 (L): N 117.521 117.521 120.334 -2.813 RESID 50 (L): HA 4.051 4.051 4.157 -0.106 RESID 50 (L): CA 56.196 56.196 57.353 -1.157 RESID 50 (L): CB 41.975 41.975 42.382 -0.407 RESID 50 (L): H 7.948 7.948 8.348 -0.400 RESID 51 (K): N 118.313 118.313 117.667 0.646 RESID 51 (K): HA 4.250 4.250 4.182 0.068 RESID 51 (K): CB 32.727 32.727 32.884 -0.157 RESID 51 (K): H 7.400 7.400 7.856 -0.456 N HA C CA CB H RESID 3 (I): 2.104 0.754 -0.480 -3.073 0.769 0.449 RESID 4 (D): 1.827 0.115 -0.470 -1.206 1.220 -0.465 RESID 5 (E): 0.611 -0.024 -0.195 -0.022 -0.108 0.504 RESID 6 (W): 1.957 -0.018 -1.093 1.046 -0.073 -0.083 RESID 7 (L): -0.110 -0.106 0.730 -0.206 0.405 0.061 RESID 8 (L): 0.854 0.014 -0.963 -0.248 0.459 -0.573 RESID 9 (K): 0.700 0.055 0.431 -0.600 0.088 -0.784 RESID 10 (E): 0.208 -0.219 -0.356 0.049 0.013 0.421 RESID 11 (A): -1.944 0.091 1.762 -0.213 0.517 -0.192 RESID 12 (K): 0.797 -0.266 -1.762 0.635 0.887 -0.129 RESID 13 (E): -1.465 -0.123 1.248 0.487 -0.273 0.305 RESID 14 (K): 0.131 -0.064 0.534 -0.056 -0.298 0.218 RESID 15 (A): 0.302 0.033 ----- 0.253 0.319 0.457 RESID 16 (I): 0.494 -0.163 0.356 4.421 1.859 0.875 RESID 17 (E): -2.056 0.198 0.619 -0.573 0.141 -0.063 RESID 18 (E): 1.440 -0.084 0.849 0.491 -0.059 0.490 RESID 19 (L): 0.699 -0.014 0.615 1.200 -0.510 0.739 RESID 20 (K): 0.016 0.200 2.880 1.006 0.379 0.402 RESID 21 (K): 3.330 -0.094 -0.425 0.661 0.003 0.571 RESID 22 (A): 0.981 0.004 -0.174 0.050 0.377 -0.192 RESID 23 (G): 0.078 ----- -0.233 0.404 ----- 0.410 RESID 24 (I): -0.021 -0.074 -0.651 -0.111 -0.640 -0.180 RESID 25 (T): -2.917 0.276 1.092 -0.721 0.565 -0.166 RESID 26 (S): -1.191 0.042 ----- -0.417 0.078 -0.840 RESID 27 (D): -1.938 -0.017 -0.149 0.723 -0.153 0.134 RESID 28 (Y): -1.616 0.156 -0.029 -1.168 0.371 0.247 RESID 29 (Y): 0.730 0.022 -0.437 -0.994 -0.528 -0.341 RESID 30 (F): 1.526 0.127 ----- -0.203 -1.801 -0.101 RESID 31 (D): 0.157 -0.001 -0.124 0.273 -0.011 0.525 RESID 32 (L): -1.402 -0.160 1.212 -0.082 -0.020 0.162 RESID 33 (I): 5.559 -0.194 1.434 0.154 -1.162 0.271 RESID 34 (N): -1.774 -0.004 1.351 0.950 -0.018 0.312 RESID 35 (K): -1.924 0.142 0.150 1.929 0.793 0.364 RESID 36 (A): 3.136 -0.019 1.085 1.336 2.164 -0.105 RESID 37 (K): -4.927 0.348 0.656 -0.694 2.475 0.544 RESID 38 (T): -1.349 0.365 ----- -1.902 1.620 0.120 RESID 39 (V): 0.906 -0.374 -0.400 0.635 -0.082 0.345 RESID 40 (E): -0.474 -0.037 0.617 0.686 -0.647 0.184 RESID 41 (G): 1.481 ----- ----- -0.417 ----- 0.474 RESID 42 (V): 1.723 -0.153 ----- 0.417 -0.116 0.500 RESID 43 (N): -0.611 -0.066 ----- -0.169 0.210 0.256 RESID 44 (A): -0.910 0.124 1.282 -0.038 -0.010 0.280 RESID 45 (L): 1.557 0.222 -1.013 -0.494 1.209 -0.819 RESID 46 (K): 0.099 -0.160 -0.833 1.101 -0.824 0.593 RESID 47 (D): -2.193 0.035 0.343 -0.276 -0.300 -0.140 RESID 48 (E): 0.652 -0.038 0.103 0.484 -0.234 0.022 RESID 49 (I): 1.243 -0.251 -0.150 1.856 1.002 0.365 RESID 50 (L): -2.813 -0.106 ----- -1.157 -0.407 -0.400 RESID 51 (K): 0.646 0.068 ----- ----- -0.157 -0.456 DATA CS_STAT_INFO N RMS: 1.800 ppm Count: 49 Average Difference: -0.088 +/- 1.817 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 52 Average Difference: -0.043 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 41 Average Difference: -0.252 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 49 Average Difference: -0.185 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 48 Average Difference: -0.182 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 49 Average Difference: -0.114 +/- 0.409 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.096 0.638 RESID 2 (T): C 176.150 176.150 174.763 1.387 RESID 2 (T): CA 62.455 62.455 59.667 2.788 RESID 2 (T): CB 69.870 69.870 70.605 -0.735 RESID 3 (I): N 122.054 122.054 119.815 2.239 RESID 3 (I): HA 4.210 4.210 3.440 0.770 RESID 3 (I): C 176.550 176.550 177.064 -0.514 RESID 3 (I): CA 62.377 62.377 65.441 -3.064 RESID 3 (I): CB 38.146 38.146 37.352 0.794 RESID 3 (I): H 8.568 8.568 8.093 0.475 RESID 4 (D): N 121.413 121.413 119.592 1.821 RESID 4 (D): HA 4.498 4.498 4.386 0.112 RESID 4 (D): C 178.421 178.421 178.884 -0.463 RESID 4 (D): CA 56.392 56.392 57.595 -1.203 RESID 4 (D): CB 40.970 40.970 39.755 1.215 RESID 4 (D): H 7.958 7.958 8.427 -0.469 RESID 5 (E): N 121.266 121.266 120.569 0.697 RESID 5 (E): HA 4.084 4.084 4.147 -0.063 RESID 5 (E): C 179.016 179.016 179.224 -0.208 RESID 5 (E): CA 59.126 59.126 58.989 0.137 RESID 5 (E): CB 29.395 29.395 29.505 -0.110 RESID 5 (E): H 8.258 8.258 7.764 0.494 RESID 6 (W): N 122.457 122.457 120.674 1.783 RESID 6 (W): HA 4.424 4.424 4.451 -0.027 RESID 6 (W): C 177.897 177.897 178.645 -0.748 RESID 6 (W): CA 60.483 60.483 59.430 1.053 RESID 6 (W): CB 28.848 28.848 28.799 0.049 RESID 6 (W): H 8.140 8.140 8.238 -0.098 RESID 7 (L): N 119.589 119.589 119.937 -0.348 RESID 7 (L): HA 3.919 3.919 3.975 -0.056 RESID 7 (L): C 180.322 180.322 179.022 1.300 RESID 7 (L): CA 57.716 57.716 58.379 -0.663 RESID 7 (L): CB 41.975 41.975 41.619 0.356 RESID 7 (L): H 8.324 8.324 8.220 0.104 RESID 8 (L): N 120.798 120.798 119.987 0.811 RESID 8 (L): HA 4.025 4.025 3.919 0.106 RESID 8 (L): C 177.359 177.359 178.574 -1.215 RESID 8 (L): CA 57.689 57.689 58.296 -0.607 RESID 8 (L): CB 41.868 41.868 41.501 0.367 RESID 8 (L): H 7.833 7.833 8.466 -0.633 RESID 9 (K): N 120.269 120.269 119.163 1.106 RESID 9 (K): HA 3.906 3.906 3.950 -0.044 RESID 9 (K): C 179.263 179.263 179.042 0.221 RESID 9 (K): CA 59.681 59.681 59.624 0.057 RESID 9 (K): CB 32.402 32.402 32.158 0.244 RESID 9 (K): H 7.761 7.761 8.461 -0.700 RESID 10 (E): N 118.857 118.857 118.535 0.322 RESID 10 (E): HA 3.917 3.917 4.194 -0.277 RESID 10 (E): C 178.431 178.431 178.858 -0.427 RESID 10 (E): CA 59.096 59.096 58.807 0.289 RESID 10 (E): CB 29.673 29.673 29.323 0.350 RESID 10 (E): H 8.185 8.185 7.929 0.256 RESID 11 (A): N 121.104 121.104 122.738 -1.634 RESID 11 (A): HA 4.137 4.137 4.040 0.097 RESID 11 (A): C 181.388 181.388 179.671 1.717 RESID 11 (A): CA 54.994 54.994 55.131 -0.137 RESID 11 (A): CB 18.781 18.781 18.275 0.506 RESID 11 (A): H 8.033 8.033 8.402 -0.369 RESID 12 (K): N 119.390 119.390 118.442 0.948 RESID 12 (K): HA 3.668 3.668 3.865 -0.197 RESID 12 (K): C 177.426 177.426 179.147 -1.721 RESID 12 (K): CA 60.574 60.574 60.239 0.335 RESID 12 (K): CB 33.249 33.249 32.286 0.963 RESID 12 (K): H 8.255 8.255 8.167 0.088 RESID 13 (E): N 117.859 117.859 118.984 -1.125 RESID 13 (E): HA 3.899 3.899 4.024 -0.125 RESID 13 (E): C 180.314 180.314 179.063 1.251 RESID 13 (E): CA 59.735 59.735 59.179 0.556 RESID 13 (E): CB 29.326 29.326 29.562 -0.236 RESID 13 (E): H 8.014 8.014 7.651 0.363 RESID 14 (K): N 119.181 119.181 119.174 0.007 RESID 14 (K): HA 4.051 4.051 4.104 -0.053 RESID 14 (K): C 179.196 179.196 178.699 0.497 RESID 14 (K): CA 59.052 59.052 59.143 -0.091 RESID 14 (K): CB 32.267 32.267 32.553 -0.286 RESID 14 (K): H 8.445 8.445 8.073 0.372 RESID 15 (A): N 122.007 122.007 122.103 -0.096 RESID 15 (A): HA 4.057 4.057 4.140 -0.083 RESID 15 (A): CA 55.228 55.228 54.876 0.353 RESID 15 (A): CB 18.899 18.899 18.545 0.354 RESID 15 (A): H 8.100 8.100 7.924 0.176 RESID 16 (I): N 118.275 118.275 118.027 0.248 RESID 16 (I): HA 3.468 3.468 3.638 -0.170 RESID 16 (I): C 177.743 177.743 177.483 0.260 RESID 16 (I): CA 65.811 65.811 61.547 4.264 RESID 16 (I): CB 37.453 37.453 35.911 1.542 RESID 16 (I): H 8.271 8.271 7.430 0.841 RESID 17 (E): N 119.060 119.060 121.000 -1.940 RESID 17 (E): HA 4.003 4.003 3.827 0.176 RESID 17 (E): C 179.285 179.285 178.762 0.523 RESID 17 (E): CA 59.647 59.647 60.169 -0.522 RESID 17 (E): CB 29.316 29.316 29.306 0.010 RESID 17 (E): H 7.811 7.811 7.795 0.016 RESID 18 (E): N 120.130 120.130 118.401 1.729 RESID 18 (E): HA 3.945 3.945 4.081 -0.136 RESID 18 (E): C 180.066 180.066 179.199 0.867 RESID 18 (E): CA 59.447 59.447 58.883 0.564 RESID 18 (E): CB 29.329 29.329 29.050 0.279 RESID 18 (E): H 8.175 8.175 7.739 0.436 RESID 19 (L): N 121.175 121.175 120.698 0.477 RESID 19 (L): HA 4.061 4.061 4.071 -0.010 RESID 19 (L): C 179.299 179.299 178.740 0.559 RESID 19 (L): CA 58.931 58.931 57.581 1.350 RESID 19 (L): CB 40.881 40.881 41.255 -0.374 RESID 19 (L): H 8.465 8.465 7.509 0.956 RESID 20 (K): N 119.785 119.785 119.635 0.150 RESID 20 (K): HA 4.293 4.293 4.084 0.209 RESID 20 (K): C 182.165 182.165 179.257 2.908 RESID 20 (K): CA 60.442 60.442 59.414 1.028 RESID 20 (K): CB 32.647 32.647 32.238 0.409 RESID 20 (K): H 8.623 8.623 8.184 0.439 RESID 21 (K): N 121.670 121.670 118.479 3.191 RESID 21 (K): HA 4.038 4.038 4.120 -0.083 RESID 21 (K): C 177.897 177.897 178.329 -0.432 RESID 21 (K): CA 59.163 59.163 58.557 0.606 RESID 21 (K): CB 32.376 32.376 32.344 0.032 RESID 21 (K): H 8.325 8.325 7.719 0.606 RESID 22 (A): N 120.279 120.279 119.145 1.134 RESID 22 (A): HA 4.449 4.449 4.454 -0.005 RESID 22 (A): C 177.359 177.359 177.520 -0.161 RESID 22 (A): CA 52.298 52.298 52.193 0.105 RESID 22 (A): CB 19.367 19.367 19.001 0.366 RESID 22 (A): H 7.529 7.529 7.681 -0.152 RESID 23 (G): N 106.391 106.391 106.409 -0.018 RESID 23 (G): C 174.274 174.274 174.497 -0.223 RESID 23 (G): CA 45.309 45.309 44.915 0.394 RESID 23 (G): H 7.906 7.906 7.495 0.411 RESID 24 (I): N 123.587 123.587 123.550 0.037 RESID 24 (I): HA 4.144 4.144 4.217 -0.073 RESID 24 (I): C 175.473 175.473 176.132 -0.659 RESID 24 (I): CA 60.663 60.663 60.789 -0.126 RESID 24 (I): CB 36.812 36.812 37.467 -0.655 RESID 24 (I): H 8.186 8.186 8.346 -0.160 RESID 25 (T): N 114.456 114.456 117.336 -2.880 RESID 25 (T): HA 4.684 4.684 4.408 0.276 RESID 25 (T): C 175.454 175.454 174.348 1.106 RESID 25 (T): CA 60.572 60.572 61.283 -0.711 RESID 25 (T): CB 69.985 69.985 69.430 0.555 RESID 25 (T): H 8.232 8.232 8.391 -0.159 RESID 26 (S): N 116.146 116.146 117.339 -1.193 RESID 26 (S): HA 4.343 4.343 4.298 0.045 RESID 26 (S): CA 57.276 57.276 57.697 -0.421 RESID 26 (S): CB 63.498 63.498 63.430 0.068 RESID 26 (S): H 6.770 6.770 7.612 -0.842 RESID 27 (D): N 128.128 128.128 130.054 -1.926 RESID 27 (D): HA 4.237 4.237 4.242 -0.005 RESID 27 (D): C 177.390 177.390 177.538 -0.148 RESID 27 (D): CA 56.869 56.869 56.153 0.716 RESID 27 (D): CB 40.508 40.508 40.658 -0.150 RESID 27 (D): H 8.653 8.653 8.516 0.137 RESID 28 (Y): N 119.704 119.704 121.326 -1.622 RESID 28 (Y): HA 4.131 4.131 3.975 0.156 RESID 28 (Y): C 177.359 177.359 177.394 -0.035 RESID 28 (Y): CA 60.799 60.799 61.962 -1.163 RESID 28 (Y): CB 38.514 38.514 38.144 0.370 RESID 28 (Y): H 7.921 7.921 7.667 0.254 RESID 29 (Y): N 116.357 116.357 115.636 0.721 RESID 29 (Y): HA 4.144 4.144 4.127 0.017 RESID 29 (Y): C 177.875 177.875 178.317 -0.442 RESID 29 (Y): CA 60.010 60.010 61.020 -1.010 RESID 29 (Y): CB 37.657 37.657 38.184 -0.527 RESID 29 (Y): H 7.187 7.187 7.536 -0.349 RESID 30 (F): N 118.689 118.689 117.094 1.595 RESID 30 (F): HA 4.383 4.383 4.265 0.118 RESID 30 (F): CA 58.384 58.384 58.554 -0.170 RESID 30 (F): CB 36.284 36.284 38.081 -1.797 RESID 30 (F): H 7.532 7.532 7.640 -0.108 RESID 31 (D): N 119.338 119.338 119.235 0.103 RESID 31 (D): HA 4.449 4.449 4.468 -0.019 RESID 31 (D): C 178.161 178.161 178.883 -0.722 RESID 31 (D): CA 57.220 57.220 56.919 0.301 RESID 31 (D): CB 40.960 40.960 40.934 0.026 RESID 31 (D): H 8.374 8.374 7.877 0.497 RESID 32 (L): N 117.964 117.964 120.146 -2.182 RESID 32 (L): HA 3.839 3.839 4.003 -0.164 RESID 32 (L): C 180.053 180.053 178.642 1.411 RESID 32 (L): CA 57.689 57.689 57.748 -0.059 RESID 32 (L): CB 41.975 41.975 42.044 -0.069 RESID 32 (L): H 7.360 7.360 7.213 0.147 RESID 33 (I): N 118.484 118.484 112.998 5.486 RESID 33 (I): HA 3.610 3.610 3.803 -0.193 RESID 33 (I): C 177.928 177.928 176.492 1.436 RESID 33 (I): CA 63.626 63.626 63.487 0.139 RESID 33 (I): CB 36.505 36.505 37.660 -1.155 RESID 33 (I): H 7.672 7.672 7.400 0.272 RESID 34 (N): N 115.618 115.618 117.290 -1.672 RESID 34 (N): HA 4.510 4.510 4.526 -0.016 RESID 34 (N): C 178.105 178.105 176.624 1.481 RESID 34 (N): CA 55.744 55.744 54.773 0.971 RESID 34 (N): CB 38.580 38.580 38.595 -0.015 RESID 34 (N): H 8.278 8.278 7.951 0.327 RESID 35 (K): N 119.231 119.231 120.810 -1.579 RESID 35 (K): HA 4.277 4.277 4.143 0.134 RESID 35 (K): C 177.052 177.052 176.929 0.123 RESID 35 (K): CA 60.033 60.033 58.017 2.016 RESID 35 (K): CB 33.430 33.430 32.715 0.715 RESID 35 (K): H 7.795 7.795 7.504 0.291 RESID 36 (A): N 124.933 124.933 121.772 3.161 RESID 36 (A): HA 4.244 4.244 4.266 -0.022 RESID 36 (A): C 177.894 177.894 176.807 1.087 RESID 36 (A): CA 53.353 53.353 52.016 1.337 RESID 36 (A): CB 19.485 19.485 17.327 2.158 RESID 36 (A): H 7.423 7.423 7.523 -0.100 RESID 37 (K): N 116.504 116.504 121.415 -4.911 RESID 37 (K): HA 4.409 4.409 4.067 0.342 RESID 37 (K): C 176.488 176.488 175.815 0.673 RESID 37 (K): CA 56.823 56.823 57.519 -0.696 RESID 37 (K): CB 35.138 35.138 32.670 2.468 RESID 37 (K): H 8.629 8.629 8.081 0.548 RESID 38 (T): N 105.486 105.486 106.749 -1.263 RESID 38 (T): HA 4.833 4.833 4.468 0.365 RESID 38 (T): CA 58.158 58.158 60.036 -1.878 RESID 38 (T): CB 73.152 73.152 71.560 1.592 RESID 38 (T): H 7.383 7.383 7.259 0.124 RESID 39 (V): N 123.989 123.989 122.972 1.017 RESID 39 (V): HA 3.243 3.243 3.615 -0.372 RESID 39 (V): C 177.557 177.557 177.960 -0.403 RESID 39 (V): CA 67.185 67.185 66.629 0.556 RESID 39 (V): CB 31.856 31.856 31.932 -0.076 RESID 39 (V): H 9.111 9.111 8.767 0.344 RESID 40 (E): N 118.944 118.944 119.439 -0.495 RESID 40 (E): HA 4.051 4.051 4.090 -0.039 RESID 40 (E): C 179.673 179.673 179.065 0.608 RESID 40 (E): CA 60.190 60.190 59.532 0.658 RESID 40 (E): CB 28.457 28.457 29.110 -0.653 RESID 40 (E): H 9.090 9.090 8.900 0.190 RESID 41 (G): N 110.034 110.034 108.555 1.479 RESID 41 (G): CA 46.673 46.673 47.101 -0.428 RESID 41 (G): H 8.397 8.397 8.048 0.349 RESID 42 (V): N 123.405 123.405 121.689 1.716 RESID 42 (V): HA 3.376 3.376 3.529 -0.153 RESID 42 (V): CA 67.065 67.065 66.652 0.413 RESID 42 (V): CB 31.555 31.555 31.675 -0.121 RESID 42 (V): H 8.066 8.066 7.577 0.489 RESID 43 (N): N 117.009 117.009 117.612 -0.603 RESID 43 (N): HA 4.330 4.330 4.389 -0.059 RESID 43 (N): CA 55.931 55.931 56.106 -0.175 RESID 43 (N): CB 38.587 38.587 38.375 0.212 RESID 43 (N): H 8.096 8.096 7.891 0.205 RESID 44 (A): N 122.044 122.044 122.959 -0.915 RESID 44 (A): HA 4.210 4.210 4.084 0.126 RESID 44 (A): C 181.094 181.094 179.817 1.277 RESID 44 (A): CA 54.877 54.877 54.920 -0.043 RESID 44 (A): CB 18.430 18.430 18.436 -0.006 RESID 44 (A): H 8.256 8.256 7.987 0.269 RESID 45 (L): N 120.165 120.165 118.616 1.549 RESID 45 (L): HA 4.144 4.144 3.918 0.226 RESID 45 (L): C 178.439 178.439 179.450 -1.011 RESID 45 (L): CA 57.338 57.338 57.844 -0.506 RESID 45 (L): CB 42.923 42.923 41.708 1.215 RESID 45 (L): H 7.731 7.731 8.535 -0.804 RESID 46 (K): N 119.132 119.132 119.007 0.125 RESID 46 (K): HA 3.707 3.707 3.869 -0.162 RESID 46 (K): C 177.322 177.322 178.183 -0.861 RESID 46 (K): CA 60.539 60.539 59.432 1.107 RESID 46 (K): CB 31.289 31.289 32.110 -0.821 RESID 46 (K): H 8.391 8.391 7.838 0.553 RESID 47 (D): N 117.066 117.066 119.327 -2.261 RESID 47 (D): HA 4.343 4.343 4.313 0.030 RESID 47 (D): C 178.602 178.602 178.272 0.330 RESID 47 (D): CA 57.309 57.309 57.555 -0.246 RESID 47 (D): CB 40.374 40.374 40.681 -0.307 RESID 47 (D): H 7.945 7.945 8.094 -0.149 RESID 48 (E): N 119.390 119.390 118.337 1.053 RESID 48 (E): HA 3.998 3.998 4.011 -0.013 RESID 48 (E): C 179.248 179.248 178.357 0.891 RESID 48 (E): CA 59.478 59.478 58.829 0.649 RESID 48 (E): CB 29.395 29.395 29.630 -0.235 RESID 48 (E): H 7.714 7.714 7.643 0.071 RESID 49 (I): N 120.241 120.241 117.651 2.590 RESID 49 (I): HA 3.548 3.548 3.854 -0.306 RESID 49 (I): C 177.903 177.903 178.909 -1.006 RESID 49 (I): CA 64.421 64.421 62.445 1.976 RESID 49 (I): CB 38.417 38.417 37.623 0.794 RESID 49 (I): H 8.255 8.255 7.803 0.452 RESID 50 (L): N 117.521 117.521 122.873 -5.352 RESID 50 (L): HA 4.051 4.051 4.098 -0.047 RESID 50 (L): CA 56.196 56.196 57.685 -1.489 RESID 50 (L): CB 41.975 41.975 42.286 -0.311 RESID 50 (L): H 7.948 7.948 8.408 -0.460 RESID 51 (K): N 118.313 118.313 117.591 0.722 RESID 51 (K): HA 4.250 4.250 4.336 -0.086 RESID 51 (K): CB 32.727 32.727 32.782 -0.055 RESID 51 (K): H 7.400 7.400 7.873 -0.473 N HA C CA CB H RESID 3 (I): 2.239 0.770 -0.514 -3.064 0.794 0.475 RESID 4 (D): 1.821 0.112 -0.463 -1.203 1.215 -0.469 RESID 5 (E): 0.697 -0.063 -0.208 0.137 -0.110 0.494 RESID 6 (W): 1.783 -0.027 -0.748 1.053 0.049 -0.098 RESID 7 (L): -0.348 -0.056 1.300 -0.663 0.356 0.104 RESID 8 (L): 0.811 0.106 -1.215 -0.607 0.367 -0.633 RESID 9 (K): 1.106 -0.044 0.221 0.057 0.244 -0.700 RESID 10 (E): 0.322 -0.277 -0.427 0.289 0.350 0.256 RESID 11 (A): -1.634 0.097 1.717 -0.137 0.506 -0.369 RESID 12 (K): 0.948 -0.197 -1.721 0.335 0.963 0.088 RESID 13 (E): -1.125 -0.125 1.251 0.556 -0.236 0.363 RESID 14 (K): 0.007 -0.053 0.497 -0.091 -0.286 0.372 RESID 15 (A): -0.096 -0.083 ----- 0.353 0.354 0.176 RESID 16 (I): 0.248 -0.170 0.260 4.264 1.542 0.841 RESID 17 (E): -1.940 0.176 0.523 -0.522 0.010 0.016 RESID 18 (E): 1.729 -0.136 0.867 0.564 0.279 0.436 RESID 19 (L): 0.477 -0.010 0.559 1.350 -0.374 0.956 RESID 20 (K): 0.150 0.209 2.908 1.028 0.409 0.439 RESID 21 (K): 3.191 -0.083 -0.432 0.606 0.032 0.606 RESID 22 (A): 1.134 -0.005 -0.161 0.105 0.366 -0.152 RESID 23 (G): -0.018 ----- -0.223 0.394 ----- 0.411 RESID 24 (I): 0.037 -0.073 -0.659 -0.126 -0.655 -0.160 RESID 25 (T): -2.880 0.276 1.106 -0.711 0.555 -0.159 RESID 26 (S): -1.193 0.045 ----- -0.421 0.068 -0.842 RESID 27 (D): -1.926 -0.005 -0.148 0.716 -0.150 0.137 RESID 28 (Y): -1.622 0.156 -0.035 -1.163 0.370 0.254 RESID 29 (Y): 0.721 0.017 -0.442 -1.010 -0.527 -0.349 RESID 30 (F): 1.595 0.118 ----- -0.170 -1.797 -0.108 RESID 31 (D): 0.103 -0.019 -0.722 0.301 0.026 0.497 RESID 32 (L): -2.182 -0.164 1.411 -0.059 -0.069 0.147 RESID 33 (I): 5.486 -0.193 1.436 0.139 -1.155 0.272 RESID 34 (N): -1.672 -0.016 1.481 0.971 -0.015 0.327 RESID 35 (K): -1.579 0.134 0.123 2.016 0.715 0.291 RESID 36 (A): 3.161 -0.022 1.087 1.337 2.158 -0.100 RESID 37 (K): -4.911 0.342 0.673 -0.696 2.468 0.548 RESID 38 (T): -1.263 0.365 ----- -1.878 1.592 0.124 RESID 39 (V): 1.017 -0.372 -0.403 0.556 -0.076 0.344 RESID 40 (E): -0.495 -0.039 0.608 0.658 -0.653 0.190 RESID 41 (G): 1.479 ----- ----- -0.428 ----- 0.349 RESID 42 (V): 1.716 -0.153 ----- 0.413 -0.121 0.489 RESID 43 (N): -0.603 -0.059 ----- -0.175 0.212 0.205 RESID 44 (A): -0.915 0.126 1.277 -0.043 -0.006 0.269 RESID 45 (L): 1.549 0.226 -1.011 -0.506 1.215 -0.804 RESID 46 (K): 0.125 -0.162 -0.861 1.107 -0.821 0.553 RESID 47 (D): -2.261 0.030 0.330 -0.246 -0.307 -0.149 RESID 48 (E): 1.053 -0.013 0.891 0.649 -0.235 0.071 RESID 49 (I): 2.590 -0.306 -1.006 1.976 0.794 0.452 RESID 50 (L): -5.352 -0.047 ----- -1.489 -0.311 -0.460 RESID 51 (K): 0.722 -0.086 ----- ----- -0.055 -0.473 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 49 Average Difference: -0.082 +/- 1.959 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 52 Average Difference: -0.038 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 41 Average Difference: -0.256 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 49 Average Difference: -0.190 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 0.797 ppm Count: 48 Average Difference: -0.194 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 49 Average Difference: -0.113 +/- 0.412 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.119 0.615 RESID 2 (T): C 176.150 176.150 174.739 1.411 RESID 2 (T): CA 62.455 62.455 59.605 2.849 RESID 2 (T): CB 69.870 69.870 70.651 -0.781 RESID 3 (I): N 122.054 122.054 119.985 2.069 RESID 3 (I): HA 4.210 4.210 3.498 0.712 RESID 3 (I): C 176.550 176.550 177.031 -0.481 RESID 3 (I): CA 62.377 62.377 65.454 -3.077 RESID 3 (I): CB 38.146 38.146 37.388 0.758 RESID 3 (I): H 8.568 8.568 8.132 0.436 RESID 4 (D): N 121.413 121.413 119.645 1.768 RESID 4 (D): HA 4.498 4.498 4.383 0.115 RESID 4 (D): C 178.421 178.421 178.904 -0.483 RESID 4 (D): CA 56.392 56.392 57.614 -1.222 RESID 4 (D): CB 40.970 40.970 39.745 1.225 RESID 4 (D): H 7.958 7.958 8.431 -0.473 RESID 5 (E): N 121.266 121.266 120.616 0.650 RESID 5 (E): HA 4.084 4.084 4.107 -0.023 RESID 5 (E): C 179.016 179.016 179.196 -0.180 RESID 5 (E): CA 59.126 59.126 59.154 -0.028 RESID 5 (E): CB 29.395 29.395 29.502 -0.107 RESID 5 (E): H 8.258 8.258 7.794 0.464 RESID 6 (W): N 122.457 122.457 120.510 1.947 RESID 6 (W): HA 4.424 4.424 4.448 -0.024 RESID 6 (W): C 177.897 177.897 178.985 -1.088 RESID 6 (W): CA 60.483 60.483 59.396 1.087 RESID 6 (W): CB 28.848 28.848 28.939 -0.092 RESID 6 (W): H 8.140 8.140 8.120 0.020 RESID 7 (L): N 119.589 119.589 119.845 -0.256 RESID 7 (L): HA 3.919 3.919 4.037 -0.118 RESID 7 (L): C 180.322 180.322 179.605 0.717 RESID 7 (L): CA 57.716 57.716 57.883 -0.167 RESID 7 (L): CB 41.975 41.975 41.589 0.386 RESID 7 (L): H 8.324 8.324 8.384 -0.060 RESID 8 (L): N 120.798 120.798 119.923 0.875 RESID 8 (L): HA 4.025 4.025 4.012 0.013 RESID 8 (L): C 177.359 177.359 178.313 -0.954 RESID 8 (L): CA 57.689 57.689 57.989 -0.299 RESID 8 (L): CB 41.868 41.868 41.390 0.478 RESID 8 (L): H 7.833 7.833 8.405 -0.572 RESID 9 (K): N 120.269 120.269 119.466 0.803 RESID 9 (K): HA 3.906 3.906 3.863 0.043 RESID 9 (K): C 179.263 179.263 178.853 0.410 RESID 9 (K): CA 59.681 59.681 60.222 -0.541 RESID 9 (K): CB 32.402 32.402 32.315 0.087 RESID 9 (K): H 7.761 7.761 8.520 -0.759 RESID 10 (E): N 118.857 118.857 118.652 0.205 RESID 10 (E): HA 3.917 3.917 4.155 -0.238 RESID 10 (E): C 178.431 178.431 178.767 -0.336 RESID 10 (E): CA 59.096 59.096 59.010 0.087 RESID 10 (E): CB 29.673 29.673 29.647 0.026 RESID 10 (E): H 8.185 8.185 7.802 0.383 RESID 11 (A): N 121.104 121.104 123.076 -1.972 RESID 11 (A): HA 4.137 4.137 4.043 0.094 RESID 11 (A): C 181.388 181.388 179.609 1.779 RESID 11 (A): CA 54.994 54.994 55.223 -0.229 RESID 11 (A): CB 18.781 18.781 18.262 0.519 RESID 11 (A): H 8.033 8.033 8.282 -0.249 RESID 12 (K): N 119.390 119.390 118.428 0.962 RESID 12 (K): HA 3.668 3.668 3.941 -0.273 RESID 12 (K): C 177.426 177.426 179.256 -1.830 RESID 12 (K): CA 60.574 60.574 59.873 0.701 RESID 12 (K): CB 33.249 33.249 32.366 0.883 RESID 12 (K): H 8.255 8.255 8.400 -0.145 RESID 13 (E): N 117.859 117.859 118.840 -0.981 RESID 13 (E): HA 3.899 3.899 3.981 -0.082 RESID 13 (E): C 180.314 180.314 178.806 1.508 RESID 13 (E): CA 59.735 59.735 59.242 0.493 RESID 13 (E): CB 29.326 29.326 29.648 -0.321 RESID 13 (E): H 8.014 8.014 7.627 0.387 RESID 14 (K): N 119.181 119.181 119.037 0.144 RESID 14 (K): HA 4.051 4.051 4.053 -0.002 RESID 14 (K): C 179.196 179.196 178.848 0.348 RESID 14 (K): CA 59.052 59.052 58.923 0.128 RESID 14 (K): CB 32.267 32.267 32.465 -0.198 RESID 14 (K): H 8.445 8.445 8.173 0.272 RESID 15 (A): N 122.007 122.007 121.994 0.013 RESID 15 (A): HA 4.057 4.057 4.124 -0.067 RESID 15 (A): CA 55.228 55.228 55.129 0.099 RESID 15 (A): CB 18.899 18.899 18.474 0.425 RESID 15 (A): H 8.100 8.100 7.638 0.462 RESID 16 (I): N 118.275 118.275 115.984 2.291 RESID 16 (I): HA 3.468 3.468 3.686 -0.218 RESID 16 (I): C 177.743 177.743 177.553 0.190 RESID 16 (I): CA 65.811 65.811 61.337 4.474 RESID 16 (I): CB 37.453 37.453 35.964 1.489 RESID 16 (I): H 8.271 8.271 7.719 0.552 RESID 17 (E): N 119.060 119.060 119.559 -0.499 RESID 17 (E): HA 4.003 4.003 3.910 0.093 RESID 17 (E): C 179.285 179.285 179.256 0.029 RESID 17 (E): CA 59.647 59.647 59.898 -0.251 RESID 17 (E): CB 29.316 29.316 28.640 0.676 RESID 17 (E): H 7.811 7.811 8.107 -0.296 RESID 18 (E): N 120.130 120.130 119.149 0.981 RESID 18 (E): HA 3.945 3.945 4.059 -0.114 RESID 18 (E): C 180.066 180.066 179.115 0.951 RESID 18 (E): CA 59.447 59.447 58.873 0.574 RESID 18 (E): CB 29.329 29.329 29.334 -0.005 RESID 18 (E): H 8.175 8.175 7.643 0.532 RESID 19 (L): N 121.175 121.175 120.556 0.619 RESID 19 (L): HA 4.061 4.061 4.067 -0.006 RESID 19 (L): C 179.299 179.299 178.679 0.620 RESID 19 (L): CA 58.931 58.931 57.673 1.258 RESID 19 (L): CB 40.881 40.881 41.345 -0.464 RESID 19 (L): H 8.465 8.465 7.587 0.878 RESID 20 (K): N 119.785 119.785 119.609 0.176 RESID 20 (K): HA 4.293 4.293 4.082 0.211 RESID 20 (K): C 182.165 182.165 179.266 2.899 RESID 20 (K): CA 60.442 60.442 59.435 1.007 RESID 20 (K): CB 32.647 32.647 32.265 0.382 RESID 20 (K): H 8.623 8.623 8.187 0.436 RESID 21 (K): N 121.670 121.670 118.275 3.395 RESID 21 (K): HA 4.038 4.038 4.138 -0.100 RESID 21 (K): C 177.897 177.897 178.288 -0.391 RESID 21 (K): CA 59.163 59.163 58.463 0.700 RESID 21 (K): CB 32.376 32.376 32.385 -0.009 RESID 21 (K): H 8.325 8.325 7.653 0.672 RESID 22 (A): N 120.279 120.279 119.381 0.898 RESID 22 (A): HA 4.449 4.449 4.446 0.003 RESID 22 (A): C 177.359 177.359 177.520 -0.161 RESID 22 (A): CA 52.298 52.298 52.243 0.055 RESID 22 (A): CB 19.367 19.367 18.974 0.393 RESID 22 (A): H 7.529 7.529 7.733 -0.204 RESID 23 (G): N 106.391 106.391 106.248 0.143 RESID 23 (G): C 174.274 174.274 174.410 -0.136 RESID 23 (G): CA 45.309 45.309 44.898 0.411 RESID 23 (G): H 7.906 7.906 7.498 0.408 RESID 24 (I): N 123.587 123.587 123.914 -0.327 RESID 24 (I): HA 4.144 4.144 4.263 -0.119 RESID 24 (I): C 175.473 175.473 175.877 -0.404 RESID 24 (I): CA 60.663 60.663 60.449 0.214 RESID 24 (I): CB 36.812 36.812 37.406 -0.594 RESID 24 (I): H 8.186 8.186 8.379 -0.193 RESID 25 (T): N 114.456 114.456 117.254 -2.798 RESID 25 (T): HA 4.684 4.684 4.460 0.224 RESID 25 (T): C 175.454 175.454 174.175 1.279 RESID 25 (T): CA 60.572 60.572 61.109 -0.537 RESID 25 (T): CB 69.985 69.985 69.266 0.719 RESID 25 (T): H 8.232 8.232 8.520 -0.288 RESID 26 (S): N 116.146 116.146 117.176 -1.030 RESID 26 (S): HA 4.343 4.343 4.384 -0.041 RESID 26 (S): CA 57.276 57.276 57.006 0.270 RESID 26 (S): CB 63.498 63.498 63.312 0.186 RESID 26 (S): H 6.770 6.770 7.621 -0.851 RESID 27 (D): N 128.128 128.128 129.996 -1.868 RESID 27 (D): HA 4.237 4.237 4.156 0.081 RESID 27 (D): C 177.390 177.390 177.520 -0.130 RESID 27 (D): CA 56.869 56.869 56.210 0.659 RESID 27 (D): CB 40.508 40.508 40.586 -0.078 RESID 27 (D): H 8.653 8.653 8.339 0.314 RESID 28 (Y): N 119.704 119.704 121.006 -1.302 RESID 28 (Y): HA 4.131 4.131 3.971 0.160 RESID 28 (Y): C 177.359 177.359 177.367 -0.008 RESID 28 (Y): CA 60.799 60.799 61.890 -1.091 RESID 28 (Y): CB 38.514 38.514 38.133 0.381 RESID 28 (Y): H 7.921 7.921 7.682 0.239 RESID 29 (Y): N 116.357 116.357 115.644 0.713 RESID 29 (Y): HA 4.144 4.144 4.149 -0.005 RESID 29 (Y): C 177.875 177.875 178.292 -0.417 RESID 29 (Y): CA 60.010 60.010 60.936 -0.926 RESID 29 (Y): CB 37.657 37.657 38.231 -0.574 RESID 29 (Y): H 7.187 7.187 7.507 -0.320 RESID 30 (F): N 118.689 118.689 117.431 1.258 RESID 30 (F): HA 4.383 4.383 4.242 0.141 RESID 30 (F): CA 58.384 58.384 58.342 0.042 RESID 30 (F): CB 36.284 36.284 37.939 -1.655 RESID 30 (F): H 7.532 7.532 7.749 -0.217 RESID 31 (D): N 119.338 119.338 119.614 -0.276 RESID 31 (D): HA 4.449 4.449 4.437 0.012 RESID 31 (D): C 178.161 178.161 178.299 -0.138 RESID 31 (D): CA 57.220 57.220 57.053 0.167 RESID 31 (D): CB 40.960 40.960 40.877 0.083 RESID 31 (D): H 8.374 8.374 7.968 0.406 RESID 32 (L): N 117.964 117.964 119.647 -1.683 RESID 32 (L): HA 3.839 3.839 4.027 -0.188 RESID 32 (L): C 180.053 180.053 178.876 1.177 RESID 32 (L): CA 57.689 57.689 57.827 -0.138 RESID 32 (L): CB 41.975 41.975 42.040 -0.065 RESID 32 (L): H 7.360 7.360 7.380 -0.020 RESID 33 (I): N 118.484 118.484 112.844 5.640 RESID 33 (I): HA 3.610 3.610 3.825 -0.214 RESID 33 (I): C 177.928 177.928 176.421 1.507 RESID 33 (I): CA 63.626 63.626 63.584 0.042 RESID 33 (I): CB 36.505 36.505 37.719 -1.214 RESID 33 (I): H 7.672 7.672 7.419 0.253 RESID 34 (N): N 115.618 115.618 117.376 -1.758 RESID 34 (N): HA 4.510 4.510 4.544 -0.034 RESID 34 (N): C 178.105 178.105 176.900 1.205 RESID 34 (N): CA 55.744 55.744 54.770 0.974 RESID 34 (N): CB 38.580 38.580 38.659 -0.079 RESID 34 (N): H 8.278 8.278 7.829 0.449 RESID 35 (K): N 119.231 119.231 119.928 -0.697 RESID 35 (K): HA 4.277 4.277 4.133 0.144 RESID 35 (K): C 177.052 177.052 177.243 -0.191 RESID 35 (K): CA 60.033 60.033 57.882 2.151 RESID 35 (K): CB 33.430 33.430 32.358 1.073 RESID 35 (K): H 7.795 7.795 7.775 0.020 RESID 36 (A): N 124.933 124.933 121.994 2.939 RESID 36 (A): HA 4.244 4.244 4.245 -0.001 RESID 36 (A): C 177.894 177.894 176.828 1.066 RESID 36 (A): CA 53.353 53.353 51.903 1.450 RESID 36 (A): CB 19.485 19.485 17.253 2.232 RESID 36 (A): H 7.423 7.423 7.524 -0.101 RESID 37 (K): N 116.504 116.504 121.440 -4.936 RESID 37 (K): HA 4.409 4.409 4.062 0.347 RESID 37 (K): C 176.488 176.488 175.858 0.630 RESID 37 (K): CA 56.823 56.823 57.586 -0.763 RESID 37 (K): CB 35.138 35.138 32.684 2.454 RESID 37 (K): H 8.629 8.629 8.058 0.571 RESID 38 (T): N 105.486 105.486 106.694 -1.208 RESID 38 (T): HA 4.833 4.833 4.471 0.362 RESID 38 (T): CA 58.158 58.158 59.997 -1.839 RESID 38 (T): CB 73.152 73.152 71.638 1.514 RESID 38 (T): H 7.383 7.383 7.263 0.120 RESID 39 (V): N 123.989 123.989 122.733 1.256 RESID 39 (V): HA 3.243 3.243 3.623 -0.380 RESID 39 (V): C 177.557 177.557 177.947 -0.390 RESID 39 (V): CA 67.185 67.185 66.521 0.664 RESID 39 (V): CB 31.856 31.856 31.947 -0.090 RESID 39 (V): H 9.111 9.111 8.744 0.367 RESID 40 (E): N 118.944 118.944 119.362 -0.418 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.036 0.637 RESID 40 (E): CA 60.190 60.190 59.448 0.742 RESID 40 (E): CB 28.457 28.457 29.104 -0.647 RESID 40 (E): H 9.090 9.090 8.897 0.193 RESID 41 (G): N 110.034 110.034 108.558 1.476 RESID 41 (G): CA 46.673 46.673 47.103 -0.430 RESID 41 (G): H 8.397 8.397 7.933 0.464 RESID 42 (V): N 123.405 123.405 121.693 1.712 RESID 42 (V): HA 3.376 3.376 3.529 -0.153 RESID 42 (V): CA 67.065 67.065 66.624 0.441 RESID 42 (V): CB 31.555 31.555 31.658 -0.103 RESID 42 (V): H 8.066 8.066 7.540 0.526 RESID 43 (N): N 117.009 117.009 117.618 -0.609 RESID 43 (N): HA 4.330 4.330 4.400 -0.070 RESID 43 (N): CA 55.931 55.931 56.087 -0.156 RESID 43 (N): CB 38.587 38.587 38.365 0.222 RESID 43 (N): H 8.096 8.096 7.711 0.385 RESID 44 (A): N 122.044 122.044 122.941 -0.897 RESID 44 (A): HA 4.210 4.210 4.089 0.121 RESID 44 (A): C 181.094 181.094 179.837 1.257 RESID 44 (A): CA 54.877 54.877 54.922 -0.045 RESID 44 (A): CB 18.430 18.430 18.453 -0.024 RESID 44 (A): H 8.256 8.256 8.092 0.164 RESID 45 (L): N 120.165 120.165 118.518 1.647 RESID 45 (L): HA 4.144 4.144 3.937 0.207 RESID 45 (L): C 178.439 178.439 179.461 -1.022 RESID 45 (L): CA 57.338 57.338 57.776 -0.438 RESID 45 (L): CB 42.923 42.923 41.727 1.196 RESID 45 (L): H 7.731 7.731 8.583 -0.852 RESID 46 (K): N 119.132 119.132 119.562 -0.430 RESID 46 (K): HA 3.707 3.707 3.917 -0.210 RESID 46 (K): C 177.322 177.322 178.435 -1.113 RESID 46 (K): CA 60.539 60.539 59.511 1.028 RESID 46 (K): CB 31.289 31.289 32.121 -0.832 RESID 46 (K): H 8.391 8.391 7.789 0.602 RESID 47 (D): N 117.066 117.066 119.213 -2.147 RESID 47 (D): HA 4.343 4.343 4.312 0.031 RESID 47 (D): C 178.602 178.602 178.269 0.333 RESID 47 (D): CA 57.309 57.309 57.576 -0.267 RESID 47 (D): CB 40.374 40.374 40.675 -0.301 RESID 47 (D): H 7.945 7.945 8.116 -0.171 RESID 48 (E): N 119.390 119.390 118.311 1.079 RESID 48 (E): HA 3.998 3.998 4.013 -0.015 RESID 48 (E): C 179.248 179.248 178.282 0.966 RESID 48 (E): CA 59.478 59.478 58.802 0.676 RESID 48 (E): CB 29.395 29.395 29.619 -0.224 RESID 48 (E): H 7.714 7.714 7.660 0.054 RESID 49 (I): N 120.241 120.241 117.602 2.639 RESID 49 (I): HA 3.548 3.548 3.854 -0.306 RESID 49 (I): C 177.903 177.903 178.908 -1.005 RESID 49 (I): CA 64.421 64.421 62.423 1.998 RESID 49 (I): CB 38.417 38.417 37.644 0.773 RESID 49 (I): H 8.255 8.255 7.745 0.510 RESID 50 (L): N 117.521 117.521 122.855 -5.334 RESID 50 (L): HA 4.051 4.051 4.098 -0.047 RESID 50 (L): CA 56.196 56.196 57.690 -1.494 RESID 50 (L): CB 41.975 41.975 42.303 -0.328 RESID 50 (L): H 7.948 7.948 8.443 -0.495 RESID 51 (K): N 118.313 118.313 117.556 0.757 RESID 51 (K): HA 4.250 4.250 4.343 -0.093 RESID 51 (K): CB 32.727 32.727 32.806 -0.078 RESID 51 (K): H 7.400 7.400 7.850 -0.450 N HA C CA CB H RESID 3 (I): 2.069 0.712 -0.481 -3.077 0.758 0.436 RESID 4 (D): 1.768 0.115 -0.483 -1.222 1.225 -0.473 RESID 5 (E): 0.650 -0.023 -0.180 -0.028 -0.107 0.464 RESID 6 (W): 1.947 -0.024 -1.088 1.087 -0.092 0.020 RESID 7 (L): -0.256 -0.118 0.717 -0.167 0.386 -0.060 RESID 8 (L): 0.875 0.013 -0.954 -0.299 0.478 -0.572 RESID 9 (K): 0.803 0.043 0.410 -0.541 0.087 -0.759 RESID 10 (E): 0.205 -0.238 -0.336 0.087 0.026 0.383 RESID 11 (A): -1.972 0.094 1.779 -0.229 0.519 -0.249 RESID 12 (K): 0.962 -0.273 -1.830 0.701 0.883 -0.145 RESID 13 (E): -0.981 -0.082 1.508 0.493 -0.321 0.387 RESID 14 (K): 0.144 -0.002 0.348 0.128 -0.198 0.272 RESID 15 (A): 0.013 -0.067 ----- 0.099 0.425 0.462 RESID 16 (I): 2.291 -0.218 0.190 4.474 1.489 0.552 RESID 17 (E): -0.499 0.093 0.029 -0.251 0.676 -0.296 RESID 18 (E): 0.981 -0.114 0.951 0.574 -0.005 0.532 RESID 19 (L): 0.619 -0.006 0.620 1.258 -0.464 0.878 RESID 20 (K): 0.176 0.211 2.899 1.007 0.382 0.436 RESID 21 (K): 3.395 -0.100 -0.391 0.700 -0.009 0.672 RESID 22 (A): 0.898 0.003 -0.161 0.055 0.393 -0.204 RESID 23 (G): 0.143 ----- -0.136 0.411 ----- 0.408 RESID 24 (I): -0.327 -0.119 -0.404 0.214 -0.594 -0.193 RESID 25 (T): -2.798 0.224 1.279 -0.537 0.719 -0.288 RESID 26 (S): -1.030 -0.041 ----- 0.270 0.186 -0.851 RESID 27 (D): -1.868 0.081 -0.130 0.659 -0.078 0.314 RESID 28 (Y): -1.302 0.160 -0.008 -1.091 0.381 0.239 RESID 29 (Y): 0.713 -0.005 -0.417 -0.926 -0.574 -0.320 RESID 30 (F): 1.258 0.141 ----- 0.042 -1.655 -0.217 RESID 31 (D): -0.276 0.012 -0.138 0.167 0.083 0.406 RESID 32 (L): -1.683 -0.188 1.177 -0.138 -0.065 -0.020 RESID 33 (I): 5.640 -0.214 1.507 0.042 -1.214 0.253 RESID 34 (N): -1.758 -0.034 1.205 0.974 -0.079 0.449 RESID 35 (K): -0.697 0.144 -0.191 2.151 1.073 0.020 RESID 36 (A): 2.939 -0.001 1.066 1.450 2.232 -0.101 RESID 37 (K): -4.936 0.347 0.630 -0.763 2.454 0.571 RESID 38 (T): -1.208 0.362 ----- -1.839 1.514 0.120 RESID 39 (V): 1.256 -0.380 -0.390 0.664 -0.090 0.367 RESID 40 (E): -0.418 -0.037 0.637 0.742 -0.647 0.193 RESID 41 (G): 1.476 ----- ----- -0.430 ----- 0.464 RESID 42 (V): 1.712 -0.153 ----- 0.441 -0.103 0.526 RESID 43 (N): -0.609 -0.070 ----- -0.156 0.222 0.385 RESID 44 (A): -0.897 0.121 1.257 -0.045 -0.024 0.164 RESID 45 (L): 1.647 0.207 -1.022 -0.438 1.196 -0.852 RESID 46 (K): -0.430 -0.210 -1.113 1.028 -0.832 0.602 RESID 47 (D): -2.147 0.031 0.333 -0.267 -0.301 -0.171 RESID 48 (E): 1.079 -0.015 0.966 0.676 -0.224 0.054 RESID 49 (I): 2.639 -0.306 -1.005 1.998 0.773 0.510 RESID 50 (L): -5.334 -0.047 ----- -1.494 -0.328 -0.495 RESID 51 (K): 0.757 -0.093 ----- ----- -0.078 -0.450 DATA CS_STAT_INFO N RMS: 1.916 ppm Count: 49 Average Difference: -0.156 +/- 1.929 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 52 Average Difference: -0.031 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 41 Average Difference: -0.245 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 49 Average Difference: -0.235 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 48 Average Difference: -0.202 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 49 Average Difference: -0.098 +/- 0.424 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.558 0.176 RESID 2 (T): C 176.150 176.150 175.950 0.200 RESID 2 (T): CA 62.455 62.455 60.791 1.664 RESID 2 (T): CB 69.870 69.870 70.563 -0.693 RESID 3 (I): N 122.054 122.054 120.579 1.475 RESID 3 (I): HA 4.210 4.210 3.791 0.419 RESID 3 (I): C 176.550 176.550 177.142 -0.592 RESID 3 (I): CA 62.377 62.377 65.129 -2.752 RESID 3 (I): CB 38.146 38.146 37.721 0.425 RESID 3 (I): H 8.568 8.568 8.459 0.109 RESID 4 (D): N 121.413 121.413 119.426 1.987 RESID 4 (D): HA 4.498 4.498 4.412 0.086 RESID 4 (D): C 178.421 178.421 178.687 -0.266 RESID 4 (D): CA 56.392 56.392 57.647 -1.255 RESID 4 (D): CB 40.970 40.970 39.963 1.007 RESID 4 (D): H 7.958 7.958 8.178 -0.220 RESID 5 (E): N 121.266 121.266 119.503 1.763 RESID 5 (E): HA 4.084 4.084 4.172 -0.088 RESID 5 (E): C 179.016 179.016 178.960 0.056 RESID 5 (E): CA 59.126 59.126 58.886 0.240 RESID 5 (E): CB 29.395 29.395 29.767 -0.372 RESID 5 (E): H 8.258 8.258 8.043 0.215 RESID 6 (W): N 122.457 122.457 120.669 1.788 RESID 6 (W): HA 4.424 4.424 4.617 -0.193 RESID 6 (W): C 177.897 177.897 178.211 -0.314 RESID 6 (W): CA 60.483 60.483 59.297 1.187 RESID 6 (W): CB 28.848 28.848 30.839 -1.991 RESID 6 (W): H 8.140 8.140 8.548 -0.408 RESID 7 (L): N 119.589 119.589 122.600 -3.011 RESID 7 (L): HA 3.919 3.919 4.128 -0.209 RESID 7 (L): C 180.322 180.322 178.577 1.745 RESID 7 (L): CA 57.716 57.716 57.432 0.284 RESID 7 (L): CB 41.975 41.975 41.642 0.333 RESID 7 (L): H 8.324 8.324 8.030 0.294 RESID 8 (L): N 120.798 120.798 120.072 0.726 RESID 8 (L): HA 4.025 4.025 3.831 0.194 RESID 8 (L): C 177.359 177.359 178.793 -1.434 RESID 8 (L): CA 57.689 57.689 58.417 -0.729 RESID 8 (L): CB 41.868 41.868 41.289 0.579 RESID 8 (L): H 7.833 7.833 8.207 -0.374 RESID 9 (K): N 120.269 120.269 119.496 0.773 RESID 9 (K): HA 3.906 3.906 3.763 0.143 RESID 9 (K): C 179.263 179.263 178.320 0.943 RESID 9 (K): CA 59.681 59.681 60.341 -0.660 RESID 9 (K): CB 32.402 32.402 32.116 0.286 RESID 9 (K): H 7.761 7.761 8.256 -0.495 RESID 10 (E): N 118.857 118.857 118.674 0.183 RESID 10 (E): HA 3.917 3.917 3.965 -0.048 RESID 10 (E): C 178.431 178.431 178.459 -0.028 RESID 10 (E): CA 59.096 59.096 59.041 0.055 RESID 10 (E): CB 29.673 29.673 29.198 0.475 RESID 10 (E): H 8.185 8.185 7.439 0.746 RESID 11 (A): N 121.104 121.104 122.279 -1.175 RESID 11 (A): HA 4.137 4.137 4.017 0.120 RESID 11 (A): C 181.388 181.388 179.665 1.723 RESID 11 (A): CA 54.994 54.994 55.152 -0.158 RESID 11 (A): CB 18.781 18.781 18.256 0.524 RESID 11 (A): H 8.033 8.033 8.404 -0.371 RESID 12 (K): N 119.390 119.390 118.984 0.406 RESID 12 (K): HA 3.668 3.668 3.866 -0.198 RESID 12 (K): C 177.426 177.426 179.090 -1.664 RESID 12 (K): CA 60.574 60.574 59.989 0.585 RESID 12 (K): CB 33.249 33.249 32.263 0.986 RESID 12 (K): H 8.255 8.255 8.138 0.117 RESID 13 (E): N 117.859 117.859 119.226 -1.367 RESID 13 (E): HA 3.899 3.899 3.971 -0.072 RESID 13 (E): C 180.314 180.314 179.016 1.298 RESID 13 (E): CA 59.735 59.735 59.318 0.417 RESID 13 (E): CB 29.326 29.326 29.472 -0.146 RESID 13 (E): H 8.014 8.014 7.803 0.211 RESID 14 (K): N 119.181 119.181 119.378 -0.197 RESID 14 (K): HA 4.051 4.051 4.101 -0.050 RESID 14 (K): C 179.196 179.196 178.785 0.411 RESID 14 (K): CA 59.052 59.052 59.239 -0.187 RESID 14 (K): CB 32.267 32.267 32.452 -0.185 RESID 14 (K): H 8.445 8.445 8.191 0.254 RESID 15 (A): N 122.007 122.007 122.162 -0.155 RESID 15 (A): HA 4.057 4.057 3.993 0.064 RESID 15 (A): CA 55.228 55.228 55.103 0.125 RESID 15 (A): CB 18.899 18.899 18.461 0.438 RESID 15 (A): H 8.100 8.100 7.931 0.169 RESID 16 (I): N 118.275 118.275 117.796 0.479 RESID 16 (I): HA 3.468 3.468 3.506 -0.038 RESID 16 (I): C 177.743 177.743 177.564 0.179 RESID 16 (I): CA 65.811 65.811 61.618 4.193 RESID 16 (I): CB 37.453 37.453 36.029 1.424 RESID 16 (I): H 8.271 8.271 7.399 0.872 RESID 17 (E): N 119.060 119.060 121.364 -2.304 RESID 17 (E): HA 4.003 4.003 3.802 0.201 RESID 17 (E): C 179.285 179.285 178.953 0.332 RESID 17 (E): CA 59.647 59.647 60.322 -0.675 RESID 17 (E): CB 29.316 29.316 29.260 0.056 RESID 17 (E): H 7.811 7.811 8.091 -0.280 RESID 18 (E): N 120.130 120.130 118.675 1.455 RESID 18 (E): HA 3.945 3.945 4.036 -0.091 RESID 18 (E): C 180.066 180.066 179.295 0.771 RESID 18 (E): CA 59.447 59.447 58.872 0.575 RESID 18 (E): CB 29.329 29.329 29.515 -0.186 RESID 18 (E): H 8.175 8.175 7.567 0.608 RESID 19 (L): N 121.175 121.175 120.549 0.626 RESID 19 (L): HA 4.061 4.061 4.069 -0.008 RESID 19 (L): C 179.299 179.299 178.725 0.574 RESID 19 (L): CA 58.931 58.931 57.726 1.205 RESID 19 (L): CB 40.881 40.881 41.257 -0.376 RESID 19 (L): H 8.465 8.465 7.450 1.015 RESID 20 (K): N 119.785 119.785 119.680 0.105 RESID 20 (K): HA 4.293 4.293 4.073 0.220 RESID 20 (K): C 182.165 182.165 179.233 2.932 RESID 20 (K): CA 60.442 60.442 59.466 0.976 RESID 20 (K): CB 32.647 32.647 32.236 0.411 RESID 20 (K): H 8.623 8.623 8.378 0.245 RESID 21 (K): N 121.670 121.670 118.262 3.408 RESID 21 (K): HA 4.038 4.038 4.130 -0.092 RESID 21 (K): C 177.897 177.897 178.304 -0.407 RESID 21 (K): CA 59.163 59.163 58.459 0.704 RESID 21 (K): CB 32.376 32.376 32.359 0.017 RESID 21 (K): H 8.325 8.325 7.460 0.865 RESID 22 (A): N 120.279 120.279 119.268 1.011 RESID 22 (A): HA 4.449 4.449 4.439 0.010 RESID 22 (A): C 177.359 177.359 177.501 -0.142 RESID 22 (A): CA 52.298 52.298 52.224 0.075 RESID 22 (A): CB 19.367 19.367 18.991 0.376 RESID 22 (A): H 7.529 7.529 7.720 -0.191 RESID 23 (G): N 106.391 106.391 106.338 0.053 RESID 23 (G): C 174.274 174.274 174.404 -0.130 RESID 23 (G): CA 45.309 45.309 44.913 0.396 RESID 23 (G): H 7.906 7.906 7.511 0.395 RESID 24 (I): N 123.587 123.587 123.551 0.036 RESID 24 (I): HA 4.144 4.144 4.288 -0.144 RESID 24 (I): C 175.473 175.473 175.903 -0.430 RESID 24 (I): CA 60.663 60.663 60.333 0.330 RESID 24 (I): CB 36.812 36.812 37.641 -0.829 RESID 24 (I): H 8.186 8.186 8.362 -0.176 RESID 25 (T): N 114.456 114.456 116.937 -2.481 RESID 25 (T): HA 4.684 4.684 4.469 0.215 RESID 25 (T): C 175.454 175.454 174.165 1.289 RESID 25 (T): CA 60.572 60.572 61.102 -0.530 RESID 25 (T): CB 69.985 69.985 69.285 0.700 RESID 25 (T): H 8.232 8.232 8.479 -0.247 RESID 26 (S): N 116.146 116.146 117.165 -1.019 RESID 26 (S): HA 4.343 4.343 4.368 -0.025 RESID 26 (S): CA 57.276 57.276 57.035 0.241 RESID 26 (S): CB 63.498 63.498 63.301 0.197 RESID 26 (S): H 6.770 6.770 7.576 -0.806 RESID 27 (D): N 128.128 128.128 130.039 -1.911 RESID 27 (D): HA 4.237 4.237 4.213 0.024 RESID 27 (D): C 177.390 177.390 177.570 -0.180 RESID 27 (D): CA 56.869 56.869 56.348 0.521 RESID 27 (D): CB 40.508 40.508 40.615 -0.107 RESID 27 (D): H 8.653 8.653 8.375 0.278 RESID 28 (Y): N 119.704 119.704 121.079 -1.375 RESID 28 (Y): HA 4.131 4.131 3.979 0.152 RESID 28 (Y): C 177.359 177.359 177.398 -0.039 RESID 28 (Y): CA 60.799 60.799 61.836 -1.037 RESID 28 (Y): CB 38.514 38.514 38.122 0.392 RESID 28 (Y): H 7.921 7.921 7.704 0.217 RESID 29 (Y): N 116.357 116.357 115.779 0.578 RESID 29 (Y): HA 4.144 4.144 4.095 0.049 RESID 29 (Y): C 177.875 177.875 178.325 -0.450 RESID 29 (Y): CA 60.010 60.010 61.032 -1.022 RESID 29 (Y): CB 37.657 37.657 38.156 -0.499 RESID 29 (Y): H 7.187 7.187 7.518 -0.331 RESID 30 (F): N 118.689 118.689 117.232 1.457 RESID 30 (F): HA 4.383 4.383 4.241 0.142 RESID 30 (F): CA 58.384 58.384 58.286 0.098 RESID 30 (F): CB 36.284 36.284 37.968 -1.684 RESID 30 (F): H 7.532 7.532 7.696 -0.164 RESID 31 (D): N 119.338 119.338 119.763 -0.425 RESID 31 (D): HA 4.449 4.449 4.423 0.026 RESID 31 (D): C 178.161 178.161 178.334 -0.173 RESID 31 (D): CA 57.220 57.220 57.152 0.068 RESID 31 (D): CB 40.960 40.960 40.879 0.081 RESID 31 (D): H 8.374 8.374 7.862 0.512 RESID 32 (L): N 117.964 117.964 119.622 -1.658 RESID 32 (L): HA 3.839 3.839 4.016 -0.177 RESID 32 (L): C 180.053 180.053 178.890 1.163 RESID 32 (L): CA 57.689 57.689 57.841 -0.152 RESID 32 (L): CB 41.975 41.975 41.981 -0.007 RESID 32 (L): H 7.360 7.360 7.221 0.139 RESID 33 (I): N 118.484 118.484 113.044 5.440 RESID 33 (I): HA 3.610 3.610 3.822 -0.212 RESID 33 (I): C 177.928 177.928 176.408 1.520 RESID 33 (I): CA 63.626 63.626 63.662 -0.036 RESID 33 (I): CB 36.505 36.505 37.717 -1.212 RESID 33 (I): H 7.672 7.672 7.426 0.246 RESID 34 (N): N 115.618 115.618 117.376 -1.758 RESID 34 (N): HA 4.510 4.510 4.531 -0.021 RESID 34 (N): C 178.105 178.105 176.939 1.166 RESID 34 (N): CA 55.744 55.744 54.784 0.960 RESID 34 (N): CB 38.580 38.580 38.644 -0.064 RESID 34 (N): H 8.278 8.278 7.797 0.481 RESID 35 (K): N 119.231 119.231 120.022 -0.791 RESID 35 (K): HA 4.277 4.277 4.120 0.157 RESID 35 (K): C 177.052 177.052 177.403 -0.351 RESID 35 (K): CA 60.033 60.033 58.002 2.031 RESID 35 (K): CB 33.430 33.430 32.421 1.009 RESID 35 (K): H 7.795 7.795 7.858 -0.063 RESID 36 (A): N 124.933 124.933 122.059 2.874 RESID 36 (A): HA 4.244 4.244 4.248 -0.004 RESID 36 (A): C 177.894 177.894 176.761 1.133 RESID 36 (A): CA 53.353 53.353 51.840 1.512 RESID 36 (A): CB 19.485 19.485 17.262 2.223 RESID 36 (A): H 7.423 7.423 7.650 -0.227 RESID 37 (K): N 116.504 116.504 121.344 -4.840 RESID 37 (K): HA 4.409 4.409 4.059 0.350 RESID 37 (K): C 176.488 176.488 175.819 0.669 RESID 37 (K): CA 56.823 56.823 57.596 -0.773 RESID 37 (K): CB 35.138 35.138 32.685 2.453 RESID 37 (K): H 8.629 8.629 8.010 0.619 RESID 38 (T): N 105.486 105.486 106.711 -1.225 RESID 38 (T): HA 4.833 4.833 4.488 0.345 RESID 38 (T): CA 58.158 58.158 60.194 -2.036 RESID 38 (T): CB 73.152 73.152 71.500 1.652 RESID 38 (T): H 7.383 7.383 7.281 0.102 RESID 39 (V): N 123.989 123.989 123.080 0.909 RESID 39 (V): HA 3.243 3.243 3.611 -0.368 RESID 39 (V): C 177.557 177.557 177.964 -0.407 RESID 39 (V): CA 67.185 67.185 66.621 0.564 RESID 39 (V): CB 31.856 31.856 31.924 -0.068 RESID 39 (V): H 9.111 9.111 8.769 0.342 RESID 40 (E): N 118.944 118.944 119.445 -0.501 RESID 40 (E): HA 4.051 4.051 4.089 -0.038 RESID 40 (E): C 179.673 179.673 179.057 0.616 RESID 40 (E): CA 60.190 60.190 59.525 0.665 RESID 40 (E): CB 28.457 28.457 29.103 -0.646 RESID 40 (E): H 9.090 9.090 8.907 0.183 RESID 41 (G): N 110.034 110.034 108.556 1.478 RESID 41 (G): CA 46.673 46.673 47.094 -0.421 RESID 41 (G): H 8.397 8.397 8.036 0.361 RESID 42 (V): N 123.405 123.405 121.706 1.699 RESID 42 (V): HA 3.376 3.376 3.523 -0.147 RESID 42 (V): CA 67.065 67.065 66.609 0.456 RESID 42 (V): CB 31.555 31.555 31.658 -0.103 RESID 42 (V): H 8.066 8.066 7.568 0.498 RESID 43 (N): N 117.009 117.009 117.737 -0.728 RESID 43 (N): HA 4.330 4.330 4.396 -0.066 RESID 43 (N): CA 55.931 55.931 56.138 -0.207 RESID 43 (N): CB 38.587 38.587 38.357 0.230 RESID 43 (N): H 8.096 8.096 7.885 0.211 RESID 44 (A): N 122.044 122.044 122.946 -0.902 RESID 44 (A): HA 4.210 4.210 4.085 0.125 RESID 44 (A): C 181.094 181.094 179.800 1.294 RESID 44 (A): CA 54.877 54.877 54.950 -0.073 RESID 44 (A): CB 18.430 18.430 18.415 0.015 RESID 44 (A): H 8.256 8.256 8.018 0.238 RESID 45 (L): N 120.165 120.165 118.650 1.515 RESID 45 (L): HA 4.144 4.144 3.901 0.243 RESID 45 (L): C 178.439 178.439 179.073 -0.634 RESID 45 (L): CA 57.338 57.338 57.874 -0.536 RESID 45 (L): CB 42.923 42.923 41.676 1.247 RESID 45 (L): H 7.731 7.731 8.506 -0.775 RESID 46 (K): N 119.132 119.132 119.587 -0.455 RESID 46 (K): HA 3.707 3.707 3.886 -0.179 RESID 46 (K): C 177.322 177.322 178.426 -1.104 RESID 46 (K): CA 60.539 60.539 59.723 0.816 RESID 46 (K): CB 31.289 31.289 32.124 -0.836 RESID 46 (K): H 8.391 8.391 7.909 0.482 RESID 47 (D): N 117.066 117.066 119.551 -2.485 RESID 47 (D): HA 4.343 4.343 4.319 0.024 RESID 47 (D): C 178.602 178.602 178.405 0.197 RESID 47 (D): CA 57.309 57.309 57.589 -0.280 RESID 47 (D): CB 40.374 40.374 40.686 -0.312 RESID 47 (D): H 7.945 7.945 8.149 -0.204 RESID 48 (E): N 119.390 119.390 118.868 0.522 RESID 48 (E): HA 3.998 3.998 4.030 -0.032 RESID 48 (E): C 179.248 179.248 179.050 0.198 RESID 48 (E): CA 59.478 59.478 59.304 0.174 RESID 48 (E): CB 29.395 29.395 29.619 -0.224 RESID 48 (E): H 7.714 7.714 7.625 0.089 RESID 49 (I): N 120.241 120.241 118.471 1.770 RESID 49 (I): HA 3.548 3.548 3.838 -0.290 RESID 49 (I): C 177.903 177.903 178.079 -0.176 RESID 49 (I): CA 64.421 64.421 62.786 1.635 RESID 49 (I): CB 38.417 38.417 37.159 1.258 RESID 49 (I): H 8.255 8.255 7.129 1.126 RESID 50 (L): N 117.521 117.521 120.389 -2.868 RESID 50 (L): HA 4.051 4.051 4.158 -0.107 RESID 50 (L): CA 56.196 56.196 57.377 -1.181 RESID 50 (L): CB 41.975 41.975 42.387 -0.412 RESID 50 (L): H 7.948 7.948 8.512 -0.564 RESID 51 (K): N 118.313 118.313 117.631 0.682 RESID 51 (K): HA 4.250 4.250 4.185 0.065 RESID 51 (K): CB 32.727 32.727 32.843 -0.116 RESID 51 (K): H 7.400 7.400 7.763 -0.363 N HA C CA CB H RESID 3 (I): 1.475 0.419 -0.592 -2.752 0.425 0.109 RESID 4 (D): 1.987 0.086 -0.266 -1.255 1.007 -0.220 RESID 5 (E): 1.763 -0.088 0.056 0.240 -0.372 0.215 RESID 6 (W): 1.788 -0.193 -0.314 1.187 -1.991 -0.408 RESID 7 (L): -3.011 -0.209 1.745 0.284 0.333 0.294 RESID 8 (L): 0.726 0.194 -1.434 -0.729 0.579 -0.374 RESID 9 (K): 0.773 0.143 0.943 -0.660 0.286 -0.495 RESID 10 (E): 0.183 -0.048 -0.028 0.055 0.475 0.746 RESID 11 (A): -1.175 0.120 1.723 -0.158 0.524 -0.371 RESID 12 (K): 0.406 -0.198 -1.664 0.585 0.986 0.117 RESID 13 (E): -1.367 -0.072 1.298 0.417 -0.146 0.211 RESID 14 (K): -0.197 -0.050 0.411 -0.187 -0.185 0.254 RESID 15 (A): -0.155 0.064 ----- 0.125 0.438 0.169 RESID 16 (I): 0.479 -0.038 0.179 4.193 1.424 0.872 RESID 17 (E): -2.304 0.201 0.332 -0.675 0.056 -0.280 RESID 18 (E): 1.455 -0.091 0.771 0.575 -0.186 0.608 RESID 19 (L): 0.626 -0.008 0.574 1.205 -0.376 1.015 RESID 20 (K): 0.105 0.220 2.932 0.976 0.411 0.245 RESID 21 (K): 3.408 -0.092 -0.407 0.704 0.017 0.865 RESID 22 (A): 1.011 0.010 -0.142 0.075 0.376 -0.191 RESID 23 (G): 0.053 ----- -0.130 0.396 ----- 0.395 RESID 24 (I): 0.036 -0.144 -0.430 0.330 -0.829 -0.176 RESID 25 (T): -2.481 0.215 1.289 -0.530 0.700 -0.247 RESID 26 (S): -1.019 -0.025 ----- 0.241 0.197 -0.806 RESID 27 (D): -1.911 0.024 -0.180 0.521 -0.107 0.278 RESID 28 (Y): -1.375 0.152 -0.039 -1.037 0.392 0.217 RESID 29 (Y): 0.578 0.049 -0.450 -1.022 -0.499 -0.331 RESID 30 (F): 1.457 0.142 ----- 0.098 -1.684 -0.164 RESID 31 (D): -0.425 0.026 -0.173 0.068 0.081 0.512 RESID 32 (L): -1.658 -0.177 1.163 -0.152 -0.007 0.139 RESID 33 (I): 5.440 -0.212 1.520 -0.036 -1.212 0.246 RESID 34 (N): -1.758 -0.021 1.166 0.960 -0.064 0.481 RESID 35 (K): -0.791 0.157 -0.351 2.031 1.009 -0.063 RESID 36 (A): 2.874 -0.004 1.133 1.512 2.223 -0.227 RESID 37 (K): -4.840 0.350 0.669 -0.773 2.453 0.619 RESID 38 (T): -1.225 0.345 ----- -2.036 1.652 0.102 RESID 39 (V): 0.909 -0.368 -0.407 0.564 -0.068 0.342 RESID 40 (E): -0.501 -0.038 0.616 0.665 -0.646 0.183 RESID 41 (G): 1.478 ----- ----- -0.421 ----- 0.361 RESID 42 (V): 1.699 -0.147 ----- 0.456 -0.103 0.498 RESID 43 (N): -0.728 -0.066 ----- -0.207 0.230 0.211 RESID 44 (A): -0.902 0.125 1.294 -0.073 0.015 0.238 RESID 45 (L): 1.515 0.243 -0.634 -0.536 1.247 -0.775 RESID 46 (K): -0.455 -0.179 -1.104 0.816 -0.836 0.482 RESID 47 (D): -2.485 0.024 0.197 -0.280 -0.312 -0.204 RESID 48 (E): 0.522 -0.032 0.198 0.174 -0.224 0.089 RESID 49 (I): 1.770 -0.290 -0.176 1.635 1.258 1.126 RESID 50 (L): -2.868 -0.107 ----- -1.181 -0.412 -0.564 RESID 51 (K): 0.682 0.065 ----- ----- -0.116 -0.363 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 49 Average Difference: -0.032 +/- 1.824 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 52 Average Difference: -0.033 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 41 Average Difference: -0.280 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 49 Average Difference: -0.164 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 48 Average Difference: -0.161 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 49 Average Difference: -0.122 +/- 0.441 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.128 0.606 RESID 2 (T): C 176.150 176.150 174.704 1.446 RESID 2 (T): CA 62.455 62.455 59.533 2.922 RESID 2 (T): CB 69.870 69.870 70.693 -0.823 RESID 3 (I): N 122.054 122.054 119.969 2.085 RESID 3 (I): HA 4.210 4.210 3.480 0.730 RESID 3 (I): C 176.550 176.550 177.026 -0.476 RESID 3 (I): CA 62.377 62.377 65.463 -3.086 RESID 3 (I): CB 38.146 38.146 37.383 0.763 RESID 3 (I): H 8.568 8.568 8.125 0.443 RESID 4 (D): N 121.413 121.413 119.585 1.828 RESID 4 (D): HA 4.498 4.498 4.383 0.115 RESID 4 (D): C 178.421 178.421 178.898 -0.477 RESID 4 (D): CA 56.392 56.392 57.601 -1.209 RESID 4 (D): CB 40.970 40.970 39.748 1.222 RESID 4 (D): H 7.958 7.958 8.426 -0.468 RESID 5 (E): N 121.266 121.266 120.633 0.633 RESID 5 (E): HA 4.084 4.084 4.111 -0.027 RESID 5 (E): C 179.016 179.016 179.212 -0.196 RESID 5 (E): CA 59.126 59.126 59.136 -0.010 RESID 5 (E): CB 29.395 29.395 29.505 -0.110 RESID 5 (E): H 8.258 8.258 7.763 0.495 RESID 6 (W): N 122.457 122.457 120.481 1.976 RESID 6 (W): HA 4.424 4.424 4.445 -0.021 RESID 6 (W): C 177.897 177.897 178.989 -1.092 RESID 6 (W): CA 60.483 60.483 59.409 1.074 RESID 6 (W): CB 28.848 28.848 28.934 -0.086 RESID 6 (W): H 8.140 8.140 8.209 -0.069 RESID 7 (L): N 119.589 119.589 119.697 -0.108 RESID 7 (L): HA 3.919 3.919 4.020 -0.101 RESID 7 (L): C 180.322 180.322 179.579 0.743 RESID 7 (L): CA 57.716 57.716 57.930 -0.214 RESID 7 (L): CB 41.975 41.975 41.561 0.414 RESID 7 (L): H 8.324 8.324 8.292 0.032 RESID 8 (L): N 120.798 120.798 119.918 0.880 RESID 8 (L): HA 4.025 4.025 4.010 0.015 RESID 8 (L): C 177.359 177.359 178.299 -0.940 RESID 8 (L): CA 57.689 57.689 57.983 -0.294 RESID 8 (L): CB 41.868 41.868 41.391 0.477 RESID 8 (L): H 7.833 7.833 8.416 -0.583 RESID 9 (K): N 120.269 120.269 119.450 0.819 RESID 9 (K): HA 3.906 3.906 3.860 0.046 RESID 9 (K): C 179.263 179.263 178.852 0.411 RESID 9 (K): CA 59.681 59.681 60.222 -0.541 RESID 9 (K): CB 32.402 32.402 32.307 0.095 RESID 9 (K): H 7.761 7.761 8.526 -0.765 RESID 10 (E): N 118.857 118.857 118.632 0.225 RESID 10 (E): HA 3.917 3.917 4.158 -0.241 RESID 10 (E): C 178.431 178.431 178.753 -0.322 RESID 10 (E): CA 59.096 59.096 58.995 0.101 RESID 10 (E): CB 29.673 29.673 29.657 0.016 RESID 10 (E): H 8.185 8.185 7.743 0.442 RESID 11 (A): N 121.104 121.104 123.117 -2.013 RESID 11 (A): HA 4.137 4.137 4.043 0.094 RESID 11 (A): C 181.388 181.388 179.608 1.780 RESID 11 (A): CA 54.994 54.994 55.231 -0.237 RESID 11 (A): CB 18.781 18.781 18.255 0.526 RESID 11 (A): H 8.033 8.033 8.249 -0.216 RESID 12 (K): N 119.390 119.390 118.442 0.948 RESID 12 (K): HA 3.668 3.668 3.935 -0.267 RESID 12 (K): C 177.426 177.426 179.249 -1.823 RESID 12 (K): CA 60.574 60.574 59.901 0.673 RESID 12 (K): CB 33.249 33.249 32.358 0.892 RESID 12 (K): H 8.255 8.255 8.364 -0.109 RESID 13 (E): N 117.859 117.859 118.885 -1.026 RESID 13 (E): HA 3.899 3.899 3.976 -0.077 RESID 13 (E): C 180.314 180.314 178.806 1.508 RESID 13 (E): CA 59.735 59.735 59.260 0.476 RESID 13 (E): CB 29.326 29.326 29.634 -0.308 RESID 13 (E): H 8.014 8.014 7.623 0.391 RESID 14 (K): N 119.181 119.181 119.076 0.105 RESID 14 (K): HA 4.051 4.051 4.047 0.004 RESID 14 (K): C 179.196 179.196 178.865 0.331 RESID 14 (K): CA 59.052 59.052 58.935 0.117 RESID 14 (K): CB 32.267 32.267 32.458 -0.191 RESID 14 (K): H 8.445 8.445 8.207 0.238 RESID 15 (A): N 122.007 122.007 121.788 0.219 RESID 15 (A): HA 4.057 4.057 4.126 -0.069 RESID 15 (A): CA 55.228 55.228 54.863 0.365 RESID 15 (A): CB 18.899 18.899 18.532 0.367 RESID 15 (A): H 8.100 8.100 7.694 0.406 RESID 16 (I): N 118.275 118.275 116.370 1.905 RESID 16 (I): HA 3.468 3.468 3.639 -0.171 RESID 16 (I): C 177.743 177.743 177.520 0.223 RESID 16 (I): CA 65.811 65.811 61.404 4.407 RESID 16 (I): CB 37.453 37.453 36.058 1.395 RESID 16 (I): H 8.271 8.271 7.499 0.772 RESID 17 (E): N 119.060 119.060 119.492 -0.432 RESID 17 (E): HA 4.003 4.003 3.891 0.112 RESID 17 (E): C 179.285 179.285 179.257 0.028 RESID 17 (E): CA 59.647 59.647 59.978 -0.331 RESID 17 (E): CB 29.316 29.316 28.616 0.700 RESID 17 (E): H 7.811 7.811 8.252 -0.441 RESID 18 (E): N 120.130 120.130 118.981 1.149 RESID 18 (E): HA 3.945 3.945 4.059 -0.114 RESID 18 (E): C 180.066 180.066 179.146 0.920 RESID 18 (E): CA 59.447 59.447 58.785 0.662 RESID 18 (E): CB 29.329 29.329 29.357 -0.028 RESID 18 (E): H 8.175 8.175 7.652 0.523 RESID 19 (L): N 121.175 121.175 120.623 0.552 RESID 19 (L): HA 4.061 4.061 4.077 -0.016 RESID 19 (L): C 179.299 179.299 178.655 0.644 RESID 19 (L): CA 58.931 58.931 57.740 1.191 RESID 19 (L): CB 40.881 40.881 41.410 -0.528 RESID 19 (L): H 8.465 8.465 7.937 0.528 RESID 20 (K): N 119.785 119.785 119.703 0.082 RESID 20 (K): HA 4.293 4.293 4.093 0.200 RESID 20 (K): C 182.165 182.165 179.266 2.899 RESID 20 (K): CA 60.442 60.442 59.440 1.002 RESID 20 (K): CB 32.647 32.647 32.267 0.380 RESID 20 (K): H 8.623 8.623 8.172 0.451 RESID 21 (K): N 121.670 121.670 118.302 3.368 RESID 21 (K): HA 4.038 4.038 4.137 -0.099 RESID 21 (K): C 177.897 177.897 178.301 -0.404 RESID 21 (K): CA 59.163 59.163 58.478 0.685 RESID 21 (K): CB 32.376 32.376 32.380 -0.004 RESID 21 (K): H 8.325 8.325 7.690 0.635 RESID 22 (A): N 120.279 120.279 119.376 0.903 RESID 22 (A): HA 4.449 4.449 4.444 0.005 RESID 22 (A): C 177.359 177.359 177.525 -0.166 RESID 22 (A): CA 52.298 52.298 52.249 0.049 RESID 22 (A): CB 19.367 19.367 18.980 0.387 RESID 22 (A): H 7.529 7.529 7.720 -0.191 RESID 23 (G): N 106.391 106.391 106.281 0.110 RESID 23 (G): C 174.274 174.274 174.443 -0.169 RESID 23 (G): CA 45.309 45.309 44.895 0.414 RESID 23 (G): H 7.906 7.906 7.497 0.409 RESID 24 (I): N 123.587 123.587 123.800 -0.213 RESID 24 (I): HA 4.144 4.144 4.237 -0.093 RESID 24 (I): C 175.473 175.473 175.914 -0.441 RESID 24 (I): CA 60.663 60.663 60.587 0.076 RESID 24 (I): CB 36.812 36.812 37.474 -0.662 RESID 24 (I): H 8.186 8.186 8.351 -0.165 RESID 25 (T): N 114.456 114.456 117.216 -2.760 RESID 25 (T): HA 4.684 4.684 4.423 0.261 RESID 25 (T): C 175.454 175.454 174.104 1.350 RESID 25 (T): CA 60.572 60.572 61.036 -0.464 RESID 25 (T): CB 69.985 69.985 69.188 0.797 RESID 25 (T): H 8.232 8.232 8.476 -0.244 RESID 26 (S): N 116.146 116.146 117.079 -0.933 RESID 26 (S): HA 4.343 4.343 4.397 -0.054 RESID 26 (S): CA 57.276 57.276 56.948 0.328 RESID 26 (S): CB 63.498 63.498 63.441 0.057 RESID 26 (S): H 6.770 6.770 7.562 -0.792 RESID 27 (D): N 128.128 128.128 130.157 -2.029 RESID 27 (D): HA 4.237 4.237 4.233 0.004 RESID 27 (D): C 177.390 177.390 177.658 -0.268 RESID 27 (D): CA 56.869 56.869 56.431 0.438 RESID 27 (D): CB 40.508 40.508 40.628 -0.120 RESID 27 (D): H 8.653 8.653 8.404 0.249 RESID 28 (Y): N 119.704 119.704 121.152 -1.448 RESID 28 (Y): HA 4.131 4.131 4.001 0.130 RESID 28 (Y): C 177.359 177.359 177.409 -0.050 RESID 28 (Y): CA 60.799 60.799 61.794 -0.995 RESID 28 (Y): CB 38.514 38.514 38.153 0.361 RESID 28 (Y): H 7.921 7.921 7.690 0.231 RESID 29 (Y): N 116.357 116.357 115.908 0.449 RESID 29 (Y): HA 4.144 4.144 4.119 0.025 RESID 29 (Y): C 177.875 177.875 178.362 -0.487 RESID 29 (Y): CA 60.010 60.010 60.977 -0.967 RESID 29 (Y): CB 37.657 37.657 38.216 -0.559 RESID 29 (Y): H 7.187 7.187 7.628 -0.441 RESID 30 (F): N 118.689 118.689 117.029 1.660 RESID 30 (F): HA 4.383 4.383 4.259 0.124 RESID 30 (F): CA 58.384 58.384 58.554 -0.170 RESID 30 (F): CB 36.284 36.284 38.048 -1.764 RESID 30 (F): H 7.532 7.532 7.975 -0.443 RESID 31 (D): N 119.338 119.338 119.237 0.101 RESID 31 (D): HA 4.449 4.449 4.455 -0.006 RESID 31 (D): C 178.161 178.161 178.266 -0.105 RESID 31 (D): CA 57.220 57.220 56.938 0.282 RESID 31 (D): CB 40.960 40.960 40.956 0.004 RESID 31 (D): H 8.374 8.374 7.850 0.524 RESID 32 (L): N 117.964 117.964 119.418 -1.454 RESID 32 (L): HA 3.839 3.839 4.002 -0.163 RESID 32 (L): C 180.053 180.053 178.835 1.218 RESID 32 (L): CA 57.689 57.689 57.793 -0.104 RESID 32 (L): CB 41.975 41.975 42.011 -0.036 RESID 32 (L): H 7.360 7.360 7.226 0.134 RESID 33 (I): N 118.484 118.484 112.876 5.608 RESID 33 (I): HA 3.610 3.610 3.806 -0.196 RESID 33 (I): C 177.928 177.928 176.481 1.447 RESID 33 (I): CA 63.626 63.626 63.469 0.157 RESID 33 (I): CB 36.505 36.505 37.675 -1.170 RESID 33 (I): H 7.672 7.672 7.409 0.263 RESID 34 (N): N 115.618 115.618 117.392 -1.774 RESID 34 (N): HA 4.510 4.510 4.517 -0.007 RESID 34 (N): C 178.105 178.105 176.721 1.384 RESID 34 (N): CA 55.744 55.744 54.785 0.959 RESID 34 (N): CB 38.580 38.580 38.613 -0.033 RESID 34 (N): H 8.278 8.278 7.958 0.320 RESID 35 (K): N 119.231 119.231 121.090 -1.859 RESID 35 (K): HA 4.277 4.277 4.136 0.141 RESID 35 (K): C 177.052 177.052 176.916 0.136 RESID 35 (K): CA 60.033 60.033 58.067 1.966 RESID 35 (K): CB 33.430 33.430 32.644 0.786 RESID 35 (K): H 7.795 7.795 7.465 0.330 RESID 36 (A): N 124.933 124.933 121.828 3.105 RESID 36 (A): HA 4.244 4.244 4.258 -0.014 RESID 36 (A): C 177.894 177.894 176.817 1.077 RESID 36 (A): CA 53.353 53.353 52.042 1.311 RESID 36 (A): CB 19.485 19.485 17.314 2.171 RESID 36 (A): H 7.423 7.423 7.527 -0.104 RESID 37 (K): N 116.504 116.504 121.412 -4.908 RESID 37 (K): HA 4.409 4.409 4.062 0.347 RESID 37 (K): C 176.488 176.488 175.838 0.650 RESID 37 (K): CA 56.823 56.823 57.513 -0.690 RESID 37 (K): CB 35.138 35.138 32.665 2.473 RESID 37 (K): H 8.629 8.629 8.104 0.525 RESID 38 (T): N 105.486 105.486 106.835 -1.349 RESID 38 (T): HA 4.833 4.833 4.466 0.367 RESID 38 (T): CA 58.158 58.158 60.055 -1.897 RESID 38 (T): CB 73.152 73.152 71.533 1.619 RESID 38 (T): H 7.383 7.383 7.263 0.120 RESID 39 (V): N 123.989 123.989 123.005 0.984 RESID 39 (V): HA 3.243 3.243 3.620 -0.377 RESID 39 (V): C 177.557 177.557 177.958 -0.401 RESID 39 (V): CA 67.185 67.185 66.525 0.660 RESID 39 (V): CB 31.856 31.856 31.942 -0.086 RESID 39 (V): H 9.111 9.111 8.755 0.356 RESID 40 (E): N 118.944 118.944 119.400 -0.456 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.046 0.627 RESID 40 (E): CA 60.190 60.190 59.478 0.712 RESID 40 (E): CB 28.457 28.457 29.103 -0.646 RESID 40 (E): H 9.090 9.090 8.903 0.187 RESID 41 (G): N 110.034 110.034 108.557 1.477 RESID 41 (G): CA 46.673 46.673 47.099 -0.426 RESID 41 (G): H 8.397 8.397 7.920 0.477 RESID 42 (V): N 123.405 123.405 121.665 1.740 RESID 42 (V): HA 3.376 3.376 3.529 -0.153 RESID 42 (V): CA 67.065 67.065 66.635 0.430 RESID 42 (V): CB 31.555 31.555 31.666 -0.111 RESID 42 (V): H 8.066 8.066 7.539 0.527 RESID 43 (N): N 117.009 117.009 117.624 -0.615 RESID 43 (N): HA 4.330 4.330 4.395 -0.065 RESID 43 (N): CA 55.931 55.931 56.090 -0.159 RESID 43 (N): CB 38.587 38.587 38.371 0.216 RESID 43 (N): H 8.096 8.096 7.776 0.320 RESID 44 (A): N 122.044 122.044 122.959 -0.915 RESID 44 (A): HA 4.210 4.210 4.088 0.122 RESID 44 (A): C 181.094 181.094 179.821 1.273 RESID 44 (A): CA 54.877 54.877 54.913 -0.036 RESID 44 (A): CB 18.430 18.430 18.444 -0.014 RESID 44 (A): H 8.256 8.256 7.990 0.266 RESID 45 (L): N 120.165 120.165 118.599 1.566 RESID 45 (L): HA 4.144 4.144 3.920 0.224 RESID 45 (L): C 178.439 178.439 179.457 -1.018 RESID 45 (L): CA 57.338 57.338 57.821 -0.483 RESID 45 (L): CB 42.923 42.923 41.712 1.211 RESID 45 (L): H 7.731 7.731 8.574 -0.843 RESID 46 (K): N 119.132 119.132 119.099 0.033 RESID 46 (K): HA 3.707 3.707 3.862 -0.155 RESID 46 (K): C 177.322 177.322 178.152 -0.830 RESID 46 (K): CA 60.539 60.539 59.456 1.083 RESID 46 (K): CB 31.289 31.289 32.109 -0.821 RESID 46 (K): H 8.391 8.391 7.807 0.584 RESID 47 (D): N 117.066 117.066 119.226 -2.160 RESID 47 (D): HA 4.343 4.343 4.313 0.030 RESID 47 (D): C 178.602 178.602 178.275 0.327 RESID 47 (D): CA 57.309 57.309 57.558 -0.249 RESID 47 (D): CB 40.374 40.374 40.683 -0.309 RESID 47 (D): H 7.945 7.945 8.080 -0.135 RESID 48 (E): N 119.390 119.390 118.327 1.063 RESID 48 (E): HA 3.998 3.998 4.012 -0.014 RESID 48 (E): C 179.248 179.248 178.311 0.937 RESID 48 (E): CA 59.478 59.478 58.819 0.659 RESID 48 (E): CB 29.395 29.395 29.626 -0.231 RESID 48 (E): H 7.714 7.714 7.652 0.062 RESID 49 (I): N 120.241 120.241 117.621 2.620 RESID 49 (I): HA 3.548 3.548 3.852 -0.304 RESID 49 (I): C 177.903 177.903 178.905 -1.002 RESID 49 (I): CA 64.421 64.421 62.430 1.991 RESID 49 (I): CB 38.417 38.417 37.636 0.781 RESID 49 (I): H 8.255 8.255 7.739 0.516 RESID 50 (L): N 117.521 117.521 122.876 -5.355 RESID 50 (L): HA 4.051 4.051 4.097 -0.046 RESID 50 (L): CA 56.196 56.196 57.700 -1.504 RESID 50 (L): CB 41.975 41.975 42.296 -0.321 RESID 50 (L): H 7.948 7.948 8.437 -0.489 RESID 51 (K): N 118.313 118.313 117.574 0.739 RESID 51 (K): HA 4.250 4.250 4.344 -0.094 RESID 51 (K): CB 32.727 32.727 32.792 -0.065 RESID 51 (K): H 7.400 7.400 7.858 -0.458 N HA C CA CB H RESID 3 (I): 2.085 0.730 -0.476 -3.086 0.763 0.443 RESID 4 (D): 1.828 0.115 -0.477 -1.209 1.222 -0.468 RESID 5 (E): 0.633 -0.027 -0.196 -0.010 -0.110 0.495 RESID 6 (W): 1.976 -0.021 -1.092 1.074 -0.086 -0.069 RESID 7 (L): -0.108 -0.101 0.743 -0.214 0.414 0.032 RESID 8 (L): 0.880 0.015 -0.940 -0.294 0.477 -0.583 RESID 9 (K): 0.819 0.046 0.411 -0.541 0.095 -0.765 RESID 10 (E): 0.225 -0.241 -0.322 0.101 0.016 0.442 RESID 11 (A): -2.013 0.094 1.780 -0.237 0.526 -0.216 RESID 12 (K): 0.948 -0.267 -1.823 0.673 0.892 -0.109 RESID 13 (E): -1.026 -0.077 1.508 0.476 -0.308 0.391 RESID 14 (K): 0.105 0.004 0.331 0.117 -0.191 0.238 RESID 15 (A): 0.219 -0.069 ----- 0.365 0.367 0.406 RESID 16 (I): 1.905 -0.171 0.223 4.407 1.395 0.772 RESID 17 (E): -0.432 0.112 0.028 -0.331 0.700 -0.441 RESID 18 (E): 1.149 -0.114 0.920 0.662 -0.028 0.523 RESID 19 (L): 0.552 -0.016 0.644 1.191 -0.528 0.528 RESID 20 (K): 0.082 0.200 2.899 1.002 0.380 0.451 RESID 21 (K): 3.368 -0.099 -0.404 0.685 -0.004 0.635 RESID 22 (A): 0.903 0.005 -0.166 0.049 0.387 -0.191 RESID 23 (G): 0.110 ----- -0.169 0.414 ----- 0.409 RESID 24 (I): -0.213 -0.093 -0.441 0.076 -0.662 -0.165 RESID 25 (T): -2.760 0.261 1.350 -0.464 0.797 -0.244 RESID 26 (S): -0.933 -0.054 ----- 0.328 0.057 -0.792 RESID 27 (D): -2.029 0.004 -0.268 0.438 -0.120 0.249 RESID 28 (Y): -1.448 0.130 -0.050 -0.995 0.361 0.231 RESID 29 (Y): 0.449 0.025 -0.487 -0.967 -0.559 -0.441 RESID 30 (F): 1.660 0.124 ----- -0.170 -1.764 -0.443 RESID 31 (D): 0.101 -0.006 -0.105 0.282 0.004 0.524 RESID 32 (L): -1.454 -0.163 1.218 -0.104 -0.036 0.134 RESID 33 (I): 5.608 -0.196 1.447 0.157 -1.170 0.263 RESID 34 (N): -1.774 -0.007 1.384 0.959 -0.033 0.320 RESID 35 (K): -1.859 0.141 0.136 1.966 0.786 0.330 RESID 36 (A): 3.105 -0.014 1.077 1.311 2.171 -0.104 RESID 37 (K): -4.908 0.347 0.650 -0.690 2.473 0.525 RESID 38 (T): -1.349 0.367 ----- -1.897 1.619 0.120 RESID 39 (V): 0.984 -0.377 -0.401 0.660 -0.086 0.356 RESID 40 (E): -0.456 -0.037 0.627 0.712 -0.646 0.187 RESID 41 (G): 1.477 ----- ----- -0.426 ----- 0.477 RESID 42 (V): 1.740 -0.153 ----- 0.430 -0.111 0.527 RESID 43 (N): -0.615 -0.065 ----- -0.159 0.216 0.320 RESID 44 (A): -0.915 0.122 1.273 -0.036 -0.014 0.266 RESID 45 (L): 1.566 0.224 -1.018 -0.483 1.211 -0.843 RESID 46 (K): 0.033 -0.155 -0.830 1.083 -0.821 0.584 RESID 47 (D): -2.160 0.030 0.327 -0.249 -0.309 -0.135 RESID 48 (E): 1.063 -0.014 0.937 0.659 -0.231 0.062 RESID 49 (I): 2.620 -0.304 -1.002 1.991 0.781 0.516 RESID 50 (L): -5.355 -0.046 ----- -1.504 -0.321 -0.489 RESID 51 (K): 0.739 -0.094 ----- ----- -0.065 -0.458 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 49 Average Difference: -0.145 +/- 1.945 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 52 Average Difference: -0.034 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 41 Average Difference: -0.261 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 49 Average Difference: -0.227 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 48 Average Difference: -0.189 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 49 Average Difference: -0.098 +/- 0.424 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.129 0.605 RESID 2 (T): C 176.150 176.150 174.881 1.269 RESID 2 (T): CA 62.455 62.455 59.881 2.574 RESID 2 (T): CB 69.870 69.870 70.788 -0.918 RESID 3 (I): N 122.054 122.054 119.960 2.094 RESID 3 (I): HA 4.210 4.210 3.439 0.771 RESID 3 (I): C 176.550 176.550 177.014 -0.464 RESID 3 (I): CA 62.377 62.377 65.403 -3.026 RESID 3 (I): CB 38.146 38.146 37.375 0.771 RESID 3 (I): H 8.568 8.568 8.118 0.450 RESID 4 (D): N 121.413 121.413 119.650 1.763 RESID 4 (D): HA 4.498 4.498 4.378 0.120 RESID 4 (D): C 178.421 178.421 178.904 -0.483 RESID 4 (D): CA 56.392 56.392 57.620 -1.228 RESID 4 (D): CB 40.970 40.970 39.739 1.231 RESID 4 (D): H 7.958 7.958 8.428 -0.470 RESID 5 (E): N 121.266 121.266 120.594 0.672 RESID 5 (E): HA 4.084 4.084 4.107 -0.023 RESID 5 (E): C 179.016 179.016 179.190 -0.174 RESID 5 (E): CA 59.126 59.126 59.157 -0.031 RESID 5 (E): CB 29.395 29.395 29.508 -0.113 RESID 5 (E): H 8.258 8.258 7.777 0.481 RESID 6 (W): N 122.457 122.457 120.521 1.936 RESID 6 (W): HA 4.424 4.424 4.444 -0.020 RESID 6 (W): C 177.897 177.897 178.985 -1.088 RESID 6 (W): CA 60.483 60.483 59.369 1.114 RESID 6 (W): CB 28.848 28.848 28.912 -0.064 RESID 6 (W): H 8.140 8.140 8.117 0.023 RESID 7 (L): N 119.589 119.589 119.848 -0.259 RESID 7 (L): HA 3.919 3.919 4.036 -0.117 RESID 7 (L): C 180.322 180.322 179.603 0.719 RESID 7 (L): CA 57.716 57.716 57.877 -0.161 RESID 7 (L): CB 41.975 41.975 41.577 0.398 RESID 7 (L): H 8.324 8.324 8.397 -0.073 RESID 8 (L): N 120.798 120.798 119.949 0.849 RESID 8 (L): HA 4.025 4.025 4.010 0.015 RESID 8 (L): C 177.359 177.359 178.327 -0.968 RESID 8 (L): CA 57.689 57.689 57.989 -0.300 RESID 8 (L): CB 41.868 41.868 41.388 0.480 RESID 8 (L): H 7.833 7.833 8.373 -0.540 RESID 9 (K): N 120.269 120.269 119.480 0.789 RESID 9 (K): HA 3.906 3.906 3.867 0.039 RESID 9 (K): C 179.263 179.263 178.862 0.401 RESID 9 (K): CA 59.681 59.681 60.213 -0.532 RESID 9 (K): CB 32.402 32.402 32.318 0.084 RESID 9 (K): H 7.761 7.761 8.540 -0.779 RESID 10 (E): N 118.857 118.857 118.664 0.193 RESID 10 (E): HA 3.917 3.917 4.153 -0.236 RESID 10 (E): C 178.431 178.431 178.764 -0.333 RESID 10 (E): CA 59.096 59.096 59.005 0.091 RESID 10 (E): CB 29.673 29.673 29.645 0.028 RESID 10 (E): H 8.185 8.185 7.832 0.353 RESID 11 (A): N 121.104 121.104 123.057 -1.953 RESID 11 (A): HA 4.137 4.137 4.042 0.095 RESID 11 (A): C 181.388 181.388 179.615 1.773 RESID 11 (A): CA 54.994 54.994 55.213 -0.219 RESID 11 (A): CB 18.781 18.781 18.257 0.524 RESID 11 (A): H 8.033 8.033 8.310 -0.277 RESID 12 (K): N 119.390 119.390 118.499 0.891 RESID 12 (K): HA 3.668 3.668 3.935 -0.267 RESID 12 (K): C 177.426 177.426 179.198 -1.772 RESID 12 (K): CA 60.574 60.574 59.915 0.659 RESID 12 (K): CB 33.249 33.249 32.358 0.891 RESID 12 (K): H 8.255 8.255 8.373 -0.118 RESID 13 (E): N 117.859 117.859 119.301 -1.442 RESID 13 (E): HA 3.899 3.899 4.031 -0.132 RESID 13 (E): C 180.314 180.314 179.055 1.259 RESID 13 (E): CA 59.735 59.735 59.219 0.515 RESID 13 (E): CB 29.326 29.326 29.613 -0.287 RESID 13 (E): H 8.014 8.014 7.672 0.342 RESID 14 (K): N 119.181 119.181 119.010 0.171 RESID 14 (K): HA 4.051 4.051 4.113 -0.062 RESID 14 (K): C 179.196 179.196 178.641 0.555 RESID 14 (K): CA 59.052 59.052 59.114 -0.062 RESID 14 (K): CB 32.267 32.267 32.577 -0.310 RESID 14 (K): H 8.445 8.445 8.238 0.207 RESID 15 (A): N 122.007 122.007 121.594 0.413 RESID 15 (A): HA 4.057 4.057 4.030 0.027 RESID 15 (A): CA 55.228 55.228 54.938 0.290 RESID 15 (A): CB 18.899 18.899 18.593 0.305 RESID 15 (A): H 8.100 8.100 7.536 0.564 RESID 16 (I): N 118.275 118.275 117.730 0.545 RESID 16 (I): HA 3.468 3.468 3.619 -0.151 RESID 16 (I): C 177.743 177.743 177.385 0.358 RESID 16 (I): CA 65.811 65.811 61.365 4.446 RESID 16 (I): CB 37.453 37.453 35.581 1.872 RESID 16 (I): H 8.271 8.271 7.389 0.882 RESID 17 (E): N 119.060 119.060 121.189 -2.129 RESID 17 (E): HA 4.003 4.003 3.811 0.192 RESID 17 (E): C 179.285 179.285 178.670 0.615 RESID 17 (E): CA 59.647 59.647 60.236 -0.589 RESID 17 (E): CB 29.316 29.316 29.174 0.142 RESID 17 (E): H 7.811 7.811 7.884 -0.073 RESID 18 (E): N 120.130 120.130 118.721 1.409 RESID 18 (E): HA 3.945 3.945 4.032 -0.087 RESID 18 (E): C 180.066 180.066 179.236 0.830 RESID 18 (E): CA 59.447 59.447 58.976 0.471 RESID 18 (E): CB 29.329 29.329 29.373 -0.045 RESID 18 (E): H 8.175 8.175 7.672 0.503 RESID 19 (L): N 121.175 121.175 120.540 0.635 RESID 19 (L): HA 4.061 4.061 4.059 0.002 RESID 19 (L): C 179.299 179.299 178.676 0.623 RESID 19 (L): CA 58.931 58.931 57.691 1.240 RESID 19 (L): CB 40.881 40.881 41.361 -0.480 RESID 19 (L): H 8.465 8.465 7.588 0.877 RESID 20 (K): N 119.785 119.785 119.725 0.060 RESID 20 (K): HA 4.293 4.293 4.217 0.076 RESID 20 (K): C 182.165 182.165 179.302 2.863 RESID 20 (K): CA 60.442 60.442 59.399 1.043 RESID 20 (K): CB 32.647 32.647 32.268 0.379 RESID 20 (K): H 8.623 8.623 8.245 0.378 RESID 21 (K): N 121.670 121.670 118.375 3.295 RESID 21 (K): HA 4.038 4.038 4.129 -0.091 RESID 21 (K): C 177.897 177.897 178.297 -0.400 RESID 21 (K): CA 59.163 59.163 58.514 0.649 RESID 21 (K): CB 32.376 32.376 32.369 0.007 RESID 21 (K): H 8.325 8.325 7.749 0.576 RESID 22 (A): N 120.279 120.279 119.075 1.204 RESID 22 (A): HA 4.449 4.449 4.453 -0.004 RESID 22 (A): C 177.359 177.359 177.484 -0.125 RESID 22 (A): CA 52.298 52.298 52.143 0.155 RESID 22 (A): CB 19.367 19.367 18.980 0.387 RESID 22 (A): H 7.529 7.529 7.676 -0.147 RESID 23 (G): N 106.391 106.391 106.311 0.080 RESID 23 (G): C 174.274 174.274 174.348 -0.074 RESID 23 (G): CA 45.309 45.309 44.934 0.375 RESID 23 (G): H 7.906 7.906 7.556 0.350 RESID 24 (I): N 123.587 123.587 123.597 -0.010 RESID 24 (I): HA 4.144 4.144 4.347 -0.203 RESID 24 (I): C 175.473 175.473 175.768 -0.295 RESID 24 (I): CA 60.663 60.663 60.013 0.650 RESID 24 (I): CB 36.812 36.812 37.621 -0.809 RESID 24 (I): H 8.186 8.186 8.307 -0.121 RESID 25 (T): N 114.456 114.456 116.735 -2.279 RESID 25 (T): HA 4.684 4.684 4.475 0.209 RESID 25 (T): C 175.454 175.454 174.160 1.294 RESID 25 (T): CA 60.572 60.572 60.959 -0.387 RESID 25 (T): CB 69.985 69.985 69.611 0.374 RESID 25 (T): H 8.232 8.232 8.434 -0.202 RESID 26 (S): N 116.146 116.146 117.636 -1.490 RESID 26 (S): HA 4.343 4.343 4.169 0.174 RESID 26 (S): CA 57.276 57.276 58.401 -1.125 RESID 26 (S): CB 63.498 63.498 63.337 0.161 RESID 26 (S): H 6.770 6.770 7.657 -0.887 RESID 27 (D): N 128.128 128.128 129.824 -1.696 RESID 27 (D): HA 4.237 4.237 4.243 -0.006 RESID 27 (D): C 177.390 177.390 177.601 -0.211 RESID 27 (D): CA 56.869 56.869 56.501 0.368 RESID 27 (D): CB 40.508 40.508 40.587 -0.079 RESID 27 (D): H 8.653 8.653 8.584 0.069 RESID 28 (Y): N 119.704 119.704 120.915 -1.211 RESID 28 (Y): HA 4.131 4.131 3.974 0.157 RESID 28 (Y): C 177.359 177.359 177.424 -0.065 RESID 28 (Y): CA 60.799 60.799 61.999 -1.200 RESID 28 (Y): CB 38.514 38.514 38.174 0.340 RESID 28 (Y): H 7.921 7.921 7.717 0.204 RESID 29 (Y): N 116.357 116.357 115.795 0.562 RESID 29 (Y): HA 4.144 4.144 4.129 0.015 RESID 29 (Y): C 177.875 177.875 178.346 -0.471 RESID 29 (Y): CA 60.010 60.010 61.062 -1.052 RESID 29 (Y): CB 37.657 37.657 38.241 -0.584 RESID 29 (Y): H 7.187 7.187 7.537 -0.350 RESID 30 (F): N 118.689 118.689 117.365 1.324 RESID 30 (F): HA 4.383 4.383 4.249 0.134 RESID 30 (F): CA 58.384 58.384 58.275 0.109 RESID 30 (F): CB 36.284 36.284 37.911 -1.627 RESID 30 (F): H 7.532 7.532 7.862 -0.330 RESID 31 (D): N 119.338 119.338 119.896 -0.558 RESID 31 (D): HA 4.449 4.449 4.422 0.027 RESID 31 (D): C 178.161 178.161 178.347 -0.186 RESID 31 (D): CA 57.220 57.220 57.282 -0.062 RESID 31 (D): CB 40.960 40.960 40.820 0.140 RESID 31 (D): H 8.374 8.374 7.917 0.457 RESID 32 (L): N 117.964 117.964 119.449 -1.485 RESID 32 (L): HA 3.839 3.839 4.018 -0.179 RESID 32 (L): C 180.053 180.053 178.907 1.146 RESID 32 (L): CA 57.689 57.689 57.857 -0.168 RESID 32 (L): CB 41.975 41.975 41.978 -0.003 RESID 32 (L): H 7.360 7.360 7.199 0.161 RESID 33 (I): N 118.484 118.484 112.934 5.550 RESID 33 (I): HA 3.610 3.610 3.830 -0.220 RESID 33 (I): C 177.928 177.928 176.395 1.533 RESID 33 (I): CA 63.626 63.626 63.579 0.047 RESID 33 (I): CB 36.505 36.505 37.797 -1.292 RESID 33 (I): H 7.672 7.672 7.390 0.282 RESID 34 (N): N 115.618 115.618 117.325 -1.707 RESID 34 (N): HA 4.510 4.510 4.542 -0.032 RESID 34 (N): C 178.105 178.105 176.942 1.163 RESID 34 (N): CA 55.744 55.744 54.842 0.902 RESID 34 (N): CB 38.580 38.580 38.552 0.028 RESID 34 (N): H 8.278 8.278 7.589 0.689 RESID 35 (K): N 119.231 119.231 120.031 -0.800 RESID 35 (K): HA 4.277 4.277 4.131 0.146 RESID 35 (K): C 177.052 177.052 177.215 -0.163 RESID 35 (K): CA 60.033 60.033 57.871 2.162 RESID 35 (K): CB 33.430 33.430 32.340 1.089 RESID 35 (K): H 7.795 7.795 7.947 -0.152 RESID 36 (A): N 124.933 124.933 122.024 2.909 RESID 36 (A): HA 4.244 4.244 4.243 0.001 RESID 36 (A): C 177.894 177.894 176.850 1.044 RESID 36 (A): CA 53.353 53.353 51.900 1.453 RESID 36 (A): CB 19.485 19.485 17.253 2.232 RESID 36 (A): H 7.423 7.423 7.531 -0.108 RESID 37 (K): N 116.504 116.504 121.499 -4.995 RESID 37 (K): HA 4.409 4.409 4.058 0.351 RESID 37 (K): C 176.488 176.488 175.880 0.608 RESID 37 (K): CA 56.823 56.823 57.622 -0.799 RESID 37 (K): CB 35.138 35.138 32.687 2.451 RESID 37 (K): H 8.629 8.629 8.050 0.579 RESID 38 (T): N 105.486 105.486 106.689 -1.203 RESID 38 (T): HA 4.833 4.833 4.470 0.363 RESID 38 (T): CA 58.158 58.158 59.998 -1.840 RESID 38 (T): CB 73.152 73.152 71.625 1.527 RESID 38 (T): H 7.383 7.383 7.264 0.119 RESID 39 (V): N 123.989 123.989 122.711 1.278 RESID 39 (V): HA 3.243 3.243 3.625 -0.382 RESID 39 (V): C 177.557 177.557 177.942 -0.385 RESID 39 (V): CA 67.185 67.185 66.478 0.707 RESID 39 (V): CB 31.856 31.856 31.953 -0.097 RESID 39 (V): H 9.111 9.111 8.735 0.376 RESID 40 (E): N 118.944 118.944 119.343 -0.399 RESID 40 (E): HA 4.051 4.051 4.090 -0.039 RESID 40 (E): C 179.673 179.673 179.031 0.642 RESID 40 (E): CA 60.190 60.190 59.419 0.771 RESID 40 (E): CB 28.457 28.457 29.110 -0.653 RESID 40 (E): H 9.090 9.090 8.885 0.205 RESID 41 (G): N 110.034 110.034 108.536 1.498 RESID 41 (G): CA 46.673 46.673 47.110 -0.437 RESID 41 (G): H 8.397 8.397 7.937 0.460 RESID 42 (V): N 123.405 123.405 121.703 1.702 RESID 42 (V): HA 3.376 3.376 3.525 -0.149 RESID 42 (V): CA 67.065 67.065 66.611 0.454 RESID 42 (V): CB 31.555 31.555 31.650 -0.095 RESID 42 (V): H 8.066 8.066 7.517 0.549 RESID 43 (N): N 117.009 117.009 117.608 -0.599 RESID 43 (N): HA 4.330 4.330 4.401 -0.071 RESID 43 (N): CA 55.931 55.931 56.083 -0.152 RESID 43 (N): CB 38.587 38.587 38.361 0.226 RESID 43 (N): H 8.096 8.096 7.658 0.438 RESID 44 (A): N 122.044 122.044 122.942 -0.898 RESID 44 (A): HA 4.210 4.210 4.091 0.119 RESID 44 (A): C 181.094 181.094 179.852 1.242 RESID 44 (A): CA 54.877 54.877 54.909 -0.032 RESID 44 (A): CB 18.430 18.430 18.466 -0.036 RESID 44 (A): H 8.256 8.256 8.046 0.210 RESID 45 (L): N 120.165 120.165 118.562 1.603 RESID 45 (L): HA 4.144 4.144 3.941 0.203 RESID 45 (L): C 178.439 178.439 179.447 -1.008 RESID 45 (L): CA 57.338 57.338 57.803 -0.465 RESID 45 (L): CB 42.923 42.923 41.727 1.196 RESID 45 (L): H 7.731 7.731 8.589 -0.858 RESID 46 (K): N 119.132 119.132 119.245 -0.113 RESID 46 (K): HA 3.707 3.707 3.868 -0.161 RESID 46 (K): C 177.322 177.322 178.152 -0.830 RESID 46 (K): CA 60.539 60.539 59.470 1.069 RESID 46 (K): CB 31.289 31.289 32.082 -0.793 RESID 46 (K): H 8.391 8.391 7.783 0.608 RESID 47 (D): N 117.066 117.066 119.305 -2.239 RESID 47 (D): HA 4.343 4.343 4.313 0.030 RESID 47 (D): C 178.602 178.602 178.260 0.342 RESID 47 (D): CA 57.309 57.309 57.539 -0.230 RESID 47 (D): CB 40.374 40.374 40.682 -0.308 RESID 47 (D): H 7.945 7.945 8.054 -0.109 RESID 48 (E): N 119.390 119.390 118.343 1.047 RESID 48 (E): HA 3.998 3.998 4.013 -0.015 RESID 48 (E): C 179.248 179.248 178.009 1.239 RESID 48 (E): CA 59.478 59.478 58.787 0.691 RESID 48 (E): CB 29.395 29.395 29.617 -0.223 RESID 48 (E): H 7.714 7.714 7.647 0.067 RESID 49 (I): N 120.241 120.241 117.097 3.144 RESID 49 (I): HA 3.548 3.548 3.867 -0.319 RESID 49 (I): C 177.903 177.903 178.846 -0.943 RESID 49 (I): CA 64.421 64.421 62.261 2.160 RESID 49 (I): CB 38.417 38.417 37.810 0.607 RESID 49 (I): H 8.255 8.255 7.721 0.534 RESID 50 (L): N 117.521 117.521 122.763 -5.242 RESID 50 (L): HA 4.051 4.051 4.095 -0.044 RESID 50 (L): CA 56.196 56.196 57.678 -1.482 RESID 50 (L): CB 41.975 41.975 42.318 -0.343 RESID 50 (L): H 7.948 7.948 8.390 -0.442 RESID 51 (K): N 118.313 118.313 117.552 0.761 RESID 51 (K): HA 4.250 4.250 4.351 -0.101 RESID 51 (K): CB 32.727 32.727 32.827 -0.100 RESID 51 (K): H 7.400 7.400 7.876 -0.476 N HA C CA CB H RESID 3 (I): 2.094 0.771 -0.464 -3.026 0.771 0.450 RESID 4 (D): 1.763 0.120 -0.483 -1.228 1.231 -0.470 RESID 5 (E): 0.672 -0.023 -0.174 -0.031 -0.113 0.481 RESID 6 (W): 1.936 -0.020 -1.088 1.114 -0.064 0.023 RESID 7 (L): -0.259 -0.117 0.719 -0.161 0.398 -0.073 RESID 8 (L): 0.849 0.015 -0.968 -0.300 0.480 -0.540 RESID 9 (K): 0.789 0.039 0.401 -0.532 0.084 -0.779 RESID 10 (E): 0.193 -0.236 -0.333 0.091 0.028 0.353 RESID 11 (A): -1.953 0.095 1.773 -0.219 0.524 -0.277 RESID 12 (K): 0.891 -0.267 -1.772 0.659 0.891 -0.118 RESID 13 (E): -1.442 -0.132 1.259 0.515 -0.287 0.342 RESID 14 (K): 0.171 -0.062 0.555 -0.062 -0.310 0.207 RESID 15 (A): 0.413 0.027 ----- 0.290 0.305 0.564 RESID 16 (I): 0.545 -0.151 0.358 4.446 1.872 0.882 RESID 17 (E): -2.129 0.192 0.615 -0.589 0.142 -0.073 RESID 18 (E): 1.409 -0.087 0.830 0.471 -0.045 0.503 RESID 19 (L): 0.635 0.002 0.623 1.240 -0.480 0.877 RESID 20 (K): 0.060 0.076 2.863 1.043 0.379 0.378 RESID 21 (K): 3.295 -0.091 -0.400 0.649 0.007 0.576 RESID 22 (A): 1.204 -0.004 -0.125 0.155 0.387 -0.147 RESID 23 (G): 0.080 ----- -0.074 0.375 ----- 0.350 RESID 24 (I): -0.010 -0.203 -0.295 0.650 -0.809 -0.121 RESID 25 (T): -2.279 0.209 1.294 -0.387 0.374 -0.202 RESID 26 (S): -1.490 0.174 ----- -1.125 0.161 -0.887 RESID 27 (D): -1.696 -0.006 -0.211 0.368 -0.079 0.069 RESID 28 (Y): -1.211 0.157 -0.065 -1.200 0.340 0.204 RESID 29 (Y): 0.562 0.015 -0.471 -1.052 -0.584 -0.350 RESID 30 (F): 1.324 0.134 ----- 0.109 -1.627 -0.330 RESID 31 (D): -0.558 0.027 -0.186 -0.062 0.140 0.457 RESID 32 (L): -1.485 -0.179 1.146 -0.168 -0.003 0.161 RESID 33 (I): 5.550 -0.220 1.533 0.047 -1.292 0.282 RESID 34 (N): -1.707 -0.032 1.163 0.902 0.028 0.689 RESID 35 (K): -0.800 0.146 -0.163 2.162 1.089 -0.152 RESID 36 (A): 2.909 0.001 1.044 1.453 2.232 -0.108 RESID 37 (K): -4.995 0.351 0.608 -0.799 2.451 0.579 RESID 38 (T): -1.203 0.363 ----- -1.840 1.527 0.119 RESID 39 (V): 1.278 -0.382 -0.385 0.707 -0.097 0.376 RESID 40 (E): -0.399 -0.039 0.642 0.771 -0.653 0.205 RESID 41 (G): 1.498 ----- ----- -0.437 ----- 0.460 RESID 42 (V): 1.702 -0.149 ----- 0.454 -0.095 0.549 RESID 43 (N): -0.599 -0.071 ----- -0.152 0.226 0.438 RESID 44 (A): -0.898 0.119 1.242 -0.032 -0.036 0.210 RESID 45 (L): 1.603 0.203 -1.008 -0.465 1.196 -0.858 RESID 46 (K): -0.113 -0.161 -0.830 1.069 -0.793 0.608 RESID 47 (D): -2.239 0.030 0.342 -0.230 -0.308 -0.109 RESID 48 (E): 1.047 -0.015 1.239 0.691 -0.223 0.067 RESID 49 (I): 3.144 -0.319 -0.943 2.160 0.607 0.534 RESID 50 (L): -5.242 -0.044 ----- -1.482 -0.343 -0.442 RESID 51 (K): 0.761 -0.101 ----- ----- -0.100 -0.476 DATA CS_STAT_INFO N RMS: 1.916 ppm Count: 49 Average Difference: -0.116 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 52 Average Difference: -0.035 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 41 Average Difference: -0.270 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 49 Average Difference: -0.196 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 48 Average Difference: -0.179 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 49 Average Difference: -0.112 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.118 0.616 RESID 2 (T): C 176.150 176.150 174.772 1.378 RESID 2 (T): CA 62.455 62.455 59.582 2.873 RESID 2 (T): CB 69.870 69.870 70.647 -0.777 RESID 3 (I): N 122.054 122.054 119.983 2.071 RESID 3 (I): HA 4.210 4.210 3.503 0.707 RESID 3 (I): C 176.550 176.550 177.045 -0.495 RESID 3 (I): CA 62.377 62.377 65.475 -3.099 RESID 3 (I): CB 38.146 38.146 37.391 0.755 RESID 3 (I): H 8.568 8.568 8.133 0.435 RESID 4 (D): N 121.413 121.413 119.628 1.785 RESID 4 (D): HA 4.498 4.498 4.385 0.113 RESID 4 (D): C 178.421 178.421 178.892 -0.471 RESID 4 (D): CA 56.392 56.392 57.606 -1.214 RESID 4 (D): CB 40.970 40.970 39.753 1.217 RESID 4 (D): H 7.958 7.958 8.425 -0.467 RESID 5 (E): N 121.266 121.266 120.647 0.619 RESID 5 (E): HA 4.084 4.084 4.105 -0.021 RESID 5 (E): C 179.016 179.016 179.220 -0.204 RESID 5 (E): CA 59.126 59.126 59.148 -0.022 RESID 5 (E): CB 29.395 29.395 29.498 -0.103 RESID 5 (E): H 8.258 8.258 7.773 0.485 RESID 6 (W): N 122.457 122.457 120.481 1.976 RESID 6 (W): HA 4.424 4.424 4.441 -0.017 RESID 6 (W): C 177.897 177.897 178.981 -1.084 RESID 6 (W): CA 60.483 60.483 59.450 1.033 RESID 6 (W): CB 28.848 28.848 28.938 -0.090 RESID 6 (W): H 8.140 8.140 8.209 -0.069 RESID 7 (L): N 119.589 119.589 119.683 -0.094 RESID 7 (L): HA 3.919 3.919 4.020 -0.101 RESID 7 (L): C 180.322 180.322 179.595 0.727 RESID 7 (L): CA 57.716 57.716 57.938 -0.222 RESID 7 (L): CB 41.975 41.975 41.569 0.406 RESID 7 (L): H 8.324 8.324 8.276 0.048 RESID 8 (L): N 120.798 120.798 119.876 0.922 RESID 8 (L): HA 4.025 4.025 4.013 0.012 RESID 8 (L): C 177.359 177.359 178.302 -0.943 RESID 8 (L): CA 57.689 57.689 57.968 -0.279 RESID 8 (L): CB 41.868 41.868 41.401 0.467 RESID 8 (L): H 7.833 7.833 8.427 -0.594 RESID 9 (K): N 120.269 120.269 119.559 0.710 RESID 9 (K): HA 3.906 3.906 3.862 0.044 RESID 9 (K): C 179.263 179.263 178.843 0.420 RESID 9 (K): CA 59.681 59.681 60.246 -0.565 RESID 9 (K): CB 32.402 32.402 32.300 0.102 RESID 9 (K): H 7.761 7.761 8.527 -0.766 RESID 10 (E): N 118.857 118.857 118.627 0.230 RESID 10 (E): HA 3.917 3.917 4.156 -0.239 RESID 10 (E): C 178.431 178.431 178.786 -0.355 RESID 10 (E): CA 59.096 59.096 59.011 0.085 RESID 10 (E): CB 29.673 29.673 29.645 0.028 RESID 10 (E): H 8.185 8.185 7.764 0.421 RESID 11 (A): N 121.104 121.104 123.104 -2.000 RESID 11 (A): HA 4.137 4.137 4.046 0.091 RESID 11 (A): C 181.388 181.388 179.596 1.792 RESID 11 (A): CA 54.994 54.994 55.227 -0.233 RESID 11 (A): CB 18.781 18.781 18.264 0.517 RESID 11 (A): H 8.033 8.033 8.227 -0.194 RESID 12 (K): N 119.390 119.390 118.175 1.215 RESID 12 (K): HA 3.668 3.668 3.897 -0.229 RESID 12 (K): C 177.426 177.426 179.141 -1.715 RESID 12 (K): CA 60.574 60.574 60.172 0.403 RESID 12 (K): CB 33.249 33.249 32.365 0.884 RESID 12 (K): H 8.255 8.255 8.367 -0.112 RESID 13 (E): N 117.859 117.859 119.353 -1.494 RESID 13 (E): HA 3.899 3.899 4.009 -0.110 RESID 13 (E): C 180.314 180.314 179.072 1.242 RESID 13 (E): CA 59.735 59.735 59.282 0.453 RESID 13 (E): CB 29.326 29.326 29.551 -0.225 RESID 13 (E): H 8.014 8.014 7.706 0.308 RESID 14 (K): N 119.181 119.181 119.286 -0.105 RESID 14 (K): HA 4.051 4.051 4.101 -0.050 RESID 14 (K): C 179.196 179.196 178.760 0.436 RESID 14 (K): CA 59.052 59.052 59.217 -0.165 RESID 14 (K): CB 32.267 32.267 32.556 -0.289 RESID 14 (K): H 8.445 8.445 8.198 0.247 RESID 15 (A): N 122.007 122.007 121.544 0.463 RESID 15 (A): HA 4.057 4.057 4.029 0.028 RESID 15 (A): CA 55.228 55.228 54.948 0.280 RESID 15 (A): CB 18.899 18.899 18.623 0.276 RESID 15 (A): H 8.100 8.100 7.721 0.379 RESID 16 (I): N 118.275 118.275 117.606 0.669 RESID 16 (I): HA 3.468 3.468 3.650 -0.182 RESID 16 (I): C 177.743 177.743 177.374 0.369 RESID 16 (I): CA 65.811 65.811 61.270 4.541 RESID 16 (I): CB 37.453 37.453 35.650 1.803 RESID 16 (I): H 8.271 8.271 7.402 0.869 RESID 17 (E): N 119.060 119.060 121.106 -2.046 RESID 17 (E): HA 4.003 4.003 3.810 0.193 RESID 17 (E): C 179.285 179.285 178.674 0.611 RESID 17 (E): CA 59.647 59.647 60.216 -0.569 RESID 17 (E): CB 29.316 29.316 29.193 0.123 RESID 17 (E): H 7.811 7.811 7.895 -0.084 RESID 18 (E): N 120.130 120.130 118.787 1.343 RESID 18 (E): HA 3.945 3.945 4.030 -0.085 RESID 18 (E): C 180.066 180.066 179.204 0.862 RESID 18 (E): CA 59.447 59.447 58.989 0.459 RESID 18 (E): CB 29.329 29.329 29.366 -0.037 RESID 18 (E): H 8.175 8.175 7.681 0.494 RESID 19 (L): N 121.175 121.175 120.499 0.676 RESID 19 (L): HA 4.061 4.061 4.071 -0.010 RESID 19 (L): C 179.299 179.299 178.682 0.617 RESID 19 (L): CA 58.931 58.931 57.688 1.243 RESID 19 (L): CB 40.881 40.881 41.361 -0.479 RESID 19 (L): H 8.465 8.465 7.562 0.903 RESID 20 (K): N 119.785 119.785 119.683 0.102 RESID 20 (K): HA 4.293 4.293 4.091 0.202 RESID 20 (K): C 182.165 182.165 179.281 2.884 RESID 20 (K): CA 60.442 60.442 59.447 0.995 RESID 20 (K): CB 32.647 32.647 32.269 0.378 RESID 20 (K): H 8.623 8.623 8.230 0.393 RESID 21 (K): N 121.670 121.670 118.219 3.451 RESID 21 (K): HA 4.038 4.038 4.142 -0.104 RESID 21 (K): C 177.897 177.897 178.298 -0.401 RESID 21 (K): CA 59.163 59.163 58.452 0.711 RESID 21 (K): CB 32.376 32.376 32.396 -0.020 RESID 21 (K): H 8.325 8.325 7.681 0.644 RESID 22 (A): N 120.279 120.279 119.364 0.915 RESID 22 (A): HA 4.449 4.449 4.437 0.012 RESID 22 (A): C 177.359 177.359 177.740 -0.381 RESID 22 (A): CA 52.298 52.298 52.415 -0.117 RESID 22 (A): CB 19.367 19.367 19.127 0.240 RESID 22 (A): H 7.529 7.529 7.700 -0.171 RESID 23 (G): N 106.391 106.391 106.335 0.056 RESID 23 (G): C 174.274 174.274 174.332 -0.058 RESID 23 (G): CA 45.309 45.309 44.915 0.394 RESID 23 (G): H 7.906 7.906 7.671 0.235 RESID 24 (I): N 123.587 123.587 123.726 -0.139 RESID 24 (I): HA 4.144 4.144 4.263 -0.119 RESID 24 (I): C 175.473 175.473 175.885 -0.412 RESID 24 (I): CA 60.663 60.663 60.501 0.162 RESID 24 (I): CB 36.812 36.812 37.550 -0.738 RESID 24 (I): H 8.186 8.186 8.373 -0.187 RESID 25 (T): N 114.456 114.456 117.039 -2.583 RESID 25 (T): HA 4.684 4.684 4.421 0.263 RESID 25 (T): C 175.454 175.454 174.153 1.301 RESID 25 (T): CA 60.572 60.572 61.068 -0.496 RESID 25 (T): CB 69.985 69.985 69.307 0.678 RESID 25 (T): H 8.232 8.232 8.457 -0.225 RESID 26 (S): N 116.146 116.146 117.179 -1.033 RESID 26 (S): HA 4.343 4.343 4.343 0.000 RESID 26 (S): CA 57.276 57.276 57.323 -0.047 RESID 26 (S): CB 63.498 63.498 63.402 0.096 RESID 26 (S): H 6.770 6.770 7.572 -0.802 RESID 27 (D): N 128.128 128.128 130.182 -2.054 RESID 27 (D): HA 4.237 4.237 4.246 -0.009 RESID 27 (D): C 177.390 177.390 177.659 -0.269 RESID 27 (D): CA 56.869 56.869 56.418 0.451 RESID 27 (D): CB 40.508 40.508 40.627 -0.118 RESID 27 (D): H 8.653 8.653 8.429 0.224 RESID 28 (Y): N 119.704 119.704 121.205 -1.501 RESID 28 (Y): HA 4.131 4.131 3.993 0.138 RESID 28 (Y): C 177.359 177.359 177.430 -0.071 RESID 28 (Y): CA 60.799 60.799 61.858 -1.059 RESID 28 (Y): CB 38.514 38.514 38.153 0.361 RESID 28 (Y): H 7.921 7.921 7.686 0.235 RESID 29 (Y): N 116.357 116.357 115.885 0.472 RESID 29 (Y): HA 4.144 4.144 4.115 0.029 RESID 29 (Y): C 177.875 177.875 178.357 -0.482 RESID 29 (Y): CA 60.010 60.010 61.049 -1.039 RESID 29 (Y): CB 37.657 37.657 38.217 -0.560 RESID 29 (Y): H 7.187 7.187 7.593 -0.406 RESID 30 (F): N 118.689 118.689 117.085 1.604 RESID 30 (F): HA 4.383 4.383 4.256 0.127 RESID 30 (F): CA 58.384 58.384 58.551 -0.167 RESID 30 (F): CB 36.284 36.284 38.042 -1.758 RESID 30 (F): H 7.532 7.532 7.903 -0.371 RESID 31 (D): N 119.338 119.338 119.278 0.060 RESID 31 (D): HA 4.449 4.449 4.448 0.001 RESID 31 (D): C 178.161 178.161 178.281 -0.120 RESID 31 (D): CA 57.220 57.220 56.980 0.240 RESID 31 (D): CB 40.960 40.960 40.960 -0.000 RESID 31 (D): H 8.374 8.374 7.862 0.512 RESID 32 (L): N 117.964 117.964 119.351 -1.387 RESID 32 (L): HA 3.839 3.839 4.004 -0.165 RESID 32 (L): C 180.053 180.053 178.845 1.208 RESID 32 (L): CA 57.689 57.689 57.778 -0.089 RESID 32 (L): CB 41.975 41.975 42.016 -0.041 RESID 32 (L): H 7.360 7.360 7.196 0.164 RESID 33 (I): N 118.484 118.484 112.943 5.541 RESID 33 (I): HA 3.610 3.610 3.808 -0.198 RESID 33 (I): C 177.928 177.928 176.471 1.457 RESID 33 (I): CA 63.626 63.626 63.475 0.151 RESID 33 (I): CB 36.505 36.505 37.676 -1.171 RESID 33 (I): H 7.672 7.672 7.396 0.276 RESID 34 (N): N 115.618 115.618 117.441 -1.823 RESID 34 (N): HA 4.510 4.510 4.515 -0.005 RESID 34 (N): C 178.105 178.105 176.863 1.242 RESID 34 (N): CA 55.744 55.744 54.803 0.941 RESID 34 (N): CB 38.580 38.580 38.592 -0.012 RESID 34 (N): H 8.278 8.278 7.934 0.344 RESID 35 (K): N 119.231 119.231 121.366 -2.135 RESID 35 (K): HA 4.277 4.277 4.132 0.145 RESID 35 (K): C 177.052 177.052 176.837 0.215 RESID 35 (K): CA 60.033 60.033 58.162 1.871 RESID 35 (K): CB 33.430 33.430 32.622 0.808 RESID 35 (K): H 7.795 7.795 7.528 0.267 RESID 36 (A): N 124.933 124.933 121.783 3.150 RESID 36 (A): HA 4.244 4.244 4.261 -0.017 RESID 36 (A): C 177.894 177.894 176.822 1.072 RESID 36 (A): CA 53.353 53.353 52.014 1.339 RESID 36 (A): CB 19.485 19.485 17.331 2.154 RESID 36 (A): H 7.423 7.423 7.524 -0.101 RESID 37 (K): N 116.504 116.504 121.458 -4.954 RESID 37 (K): HA 4.409 4.409 4.057 0.352 RESID 37 (K): C 176.488 176.488 175.827 0.661 RESID 37 (K): CA 56.823 56.823 57.539 -0.716 RESID 37 (K): CB 35.138 35.138 32.665 2.473 RESID 37 (K): H 8.629 8.629 8.071 0.558 RESID 38 (T): N 105.486 105.486 106.804 -1.318 RESID 38 (T): HA 4.833 4.833 4.466 0.367 RESID 38 (T): CA 58.158 58.158 60.064 -1.906 RESID 38 (T): CB 73.152 73.152 71.517 1.635 RESID 38 (T): H 7.383 7.383 7.260 0.123 RESID 39 (V): N 123.989 123.989 123.103 0.886 RESID 39 (V): HA 3.243 3.243 3.616 -0.373 RESID 39 (V): C 177.557 177.557 177.961 -0.404 RESID 39 (V): CA 67.185 67.185 66.557 0.628 RESID 39 (V): CB 31.856 31.856 31.938 -0.081 RESID 39 (V): H 9.111 9.111 8.768 0.343 RESID 40 (E): N 118.944 118.944 119.439 -0.495 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.056 0.617 RESID 40 (E): CA 60.190 60.190 59.510 0.680 RESID 40 (E): CB 28.457 28.457 29.105 -0.648 RESID 40 (E): H 9.090 9.090 8.902 0.188 RESID 41 (G): N 110.034 110.034 108.557 1.477 RESID 41 (G): CA 46.673 46.673 47.099 -0.426 RESID 41 (G): H 8.397 8.397 8.039 0.358 RESID 42 (V): N 123.405 123.405 121.685 1.720 RESID 42 (V): HA 3.376 3.376 3.528 -0.152 RESID 42 (V): CA 67.065 67.065 66.641 0.424 RESID 42 (V): CB 31.555 31.555 31.667 -0.112 RESID 42 (V): H 8.066 8.066 7.571 0.495 RESID 43 (N): N 117.009 117.009 117.675 -0.666 RESID 43 (N): HA 4.330 4.330 4.391 -0.061 RESID 43 (N): CA 55.931 55.931 56.113 -0.182 RESID 43 (N): CB 38.587 38.587 38.362 0.225 RESID 43 (N): H 8.096 8.096 7.867 0.229 RESID 44 (A): N 122.044 122.044 122.932 -0.888 RESID 44 (A): HA 4.210 4.210 4.086 0.124 RESID 44 (A): C 181.094 181.094 179.825 1.269 RESID 44 (A): CA 54.877 54.877 54.912 -0.035 RESID 44 (A): CB 18.430 18.430 18.439 -0.008 RESID 44 (A): H 8.256 8.256 7.986 0.270 RESID 45 (L): N 120.165 120.165 118.603 1.562 RESID 45 (L): HA 4.144 4.144 3.924 0.220 RESID 45 (L): C 178.439 178.439 179.440 -1.001 RESID 45 (L): CA 57.338 57.338 57.804 -0.466 RESID 45 (L): CB 42.923 42.923 41.715 1.208 RESID 45 (L): H 7.731 7.731 8.537 -0.806 RESID 46 (K): N 119.132 119.132 119.496 -0.364 RESID 46 (K): HA 3.707 3.707 3.909 -0.202 RESID 46 (K): C 177.322 177.322 178.454 -1.132 RESID 46 (K): CA 60.539 60.539 59.532 1.007 RESID 46 (K): CB 31.289 31.289 32.122 -0.833 RESID 46 (K): H 8.391 8.391 7.866 0.525 RESID 47 (D): N 117.066 117.066 119.200 -2.134 RESID 47 (D): HA 4.343 4.343 4.313 0.030 RESID 47 (D): C 178.602 178.602 178.277 0.325 RESID 47 (D): CA 57.309 57.309 57.556 -0.248 RESID 47 (D): CB 40.374 40.374 40.675 -0.301 RESID 47 (D): H 7.945 7.945 8.106 -0.161 RESID 48 (E): N 119.390 119.390 118.319 1.071 RESID 48 (E): HA 3.998 3.998 4.012 -0.014 RESID 48 (E): C 179.248 179.248 178.360 0.888 RESID 48 (E): CA 59.478 59.478 58.814 0.664 RESID 48 (E): CB 29.395 29.395 29.630 -0.235 RESID 48 (E): H 7.714 7.714 7.653 0.061 RESID 49 (I): N 120.241 120.241 117.698 2.543 RESID 49 (I): HA 3.548 3.548 3.852 -0.304 RESID 49 (I): C 177.903 177.903 178.912 -1.009 RESID 49 (I): CA 64.421 64.421 62.458 1.963 RESID 49 (I): CB 38.417 38.417 37.617 0.800 RESID 49 (I): H 8.255 8.255 7.765 0.490 RESID 50 (L): N 117.521 117.521 122.882 -5.361 RESID 50 (L): HA 4.051 4.051 4.096 -0.045 RESID 50 (L): CA 56.196 56.196 57.706 -1.510 RESID 50 (L): CB 41.975 41.975 42.297 -0.322 RESID 50 (L): H 7.948 7.948 8.428 -0.480 RESID 51 (K): N 118.313 118.313 117.550 0.763 RESID 51 (K): HA 4.250 4.250 4.342 -0.092 RESID 51 (K): CB 32.727 32.727 32.797 -0.070 RESID 51 (K): H 7.400 7.400 7.829 -0.429 N HA C CA CB H RESID 3 (I): 2.071 0.707 -0.495 -3.099 0.755 0.435 RESID 4 (D): 1.785 0.113 -0.471 -1.214 1.217 -0.467 RESID 5 (E): 0.619 -0.021 -0.204 -0.022 -0.103 0.485 RESID 6 (W): 1.976 -0.017 -1.084 1.033 -0.090 -0.069 RESID 7 (L): -0.094 -0.101 0.727 -0.222 0.406 0.048 RESID 8 (L): 0.922 0.012 -0.943 -0.279 0.467 -0.594 RESID 9 (K): 0.710 0.044 0.420 -0.565 0.102 -0.766 RESID 10 (E): 0.230 -0.239 -0.355 0.085 0.028 0.421 RESID 11 (A): -2.000 0.091 1.792 -0.233 0.517 -0.194 RESID 12 (K): 1.215 -0.229 -1.715 0.403 0.884 -0.112 RESID 13 (E): -1.494 -0.110 1.242 0.453 -0.225 0.308 RESID 14 (K): -0.105 -0.050 0.436 -0.165 -0.289 0.247 RESID 15 (A): 0.463 0.028 ----- 0.280 0.276 0.379 RESID 16 (I): 0.669 -0.182 0.369 4.541 1.803 0.869 RESID 17 (E): -2.046 0.193 0.611 -0.569 0.123 -0.084 RESID 18 (E): 1.343 -0.085 0.862 0.459 -0.037 0.494 RESID 19 (L): 0.676 -0.010 0.617 1.243 -0.479 0.903 RESID 20 (K): 0.102 0.202 2.884 0.995 0.378 0.393 RESID 21 (K): 3.451 -0.104 -0.401 0.711 -0.020 0.644 RESID 22 (A): 0.915 0.012 -0.381 -0.117 0.240 -0.171 RESID 23 (G): 0.056 ----- -0.058 0.394 ----- 0.235 RESID 24 (I): -0.139 -0.119 -0.412 0.162 -0.738 -0.187 RESID 25 (T): -2.583 0.263 1.301 -0.496 0.678 -0.225 RESID 26 (S): -1.033 0.000 ----- -0.047 0.096 -0.802 RESID 27 (D): -2.054 -0.009 -0.269 0.451 -0.118 0.224 RESID 28 (Y): -1.501 0.138 -0.071 -1.059 0.361 0.235 RESID 29 (Y): 0.472 0.029 -0.482 -1.039 -0.560 -0.406 RESID 30 (F): 1.604 0.127 ----- -0.167 -1.758 -0.371 RESID 31 (D): 0.060 0.001 -0.120 0.240 -0.000 0.512 RESID 32 (L): -1.387 -0.165 1.208 -0.089 -0.041 0.164 RESID 33 (I): 5.541 -0.198 1.457 0.151 -1.171 0.276 RESID 34 (N): -1.823 -0.005 1.242 0.941 -0.012 0.344 RESID 35 (K): -2.135 0.145 0.215 1.871 0.808 0.267 RESID 36 (A): 3.150 -0.017 1.072 1.339 2.154 -0.101 RESID 37 (K): -4.954 0.352 0.661 -0.716 2.473 0.558 RESID 38 (T): -1.318 0.367 ----- -1.906 1.635 0.123 RESID 39 (V): 0.886 -0.373 -0.404 0.628 -0.081 0.343 RESID 40 (E): -0.495 -0.037 0.617 0.680 -0.648 0.188 RESID 41 (G): 1.477 ----- ----- -0.426 ----- 0.358 RESID 42 (V): 1.720 -0.152 ----- 0.424 -0.112 0.495 RESID 43 (N): -0.666 -0.061 ----- -0.182 0.225 0.229 RESID 44 (A): -0.888 0.124 1.269 -0.035 -0.008 0.270 RESID 45 (L): 1.562 0.220 -1.001 -0.466 1.208 -0.806 RESID 46 (K): -0.364 -0.202 -1.132 1.007 -0.833 0.525 RESID 47 (D): -2.134 0.030 0.325 -0.248 -0.301 -0.161 RESID 48 (E): 1.071 -0.014 0.888 0.664 -0.235 0.061 RESID 49 (I): 2.543 -0.304 -1.009 1.963 0.800 0.490 RESID 50 (L): -5.361 -0.045 ----- -1.510 -0.322 -0.480 RESID 51 (K): 0.763 -0.092 ----- ----- -0.070 -0.429 DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 49 Average Difference: -0.071 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 52 Average Difference: -0.038 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 41 Average Difference: -0.258 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 49 Average Difference: -0.186 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 48 Average Difference: -0.179 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 49 Average Difference: -0.104 +/- 0.417 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.117 0.617 RESID 2 (T): C 176.150 176.150 174.730 1.420 RESID 2 (T): CA 62.455 62.455 59.562 2.893 RESID 2 (T): CB 69.870 69.870 70.672 -0.802 RESID 3 (I): N 122.054 122.054 120.014 2.040 RESID 3 (I): HA 4.210 4.210 3.536 0.674 RESID 3 (I): C 176.550 176.550 177.029 -0.479 RESID 3 (I): CA 62.377 62.377 65.478 -3.101 RESID 3 (I): CB 38.146 38.146 37.398 0.748 RESID 3 (I): H 8.568 8.568 8.141 0.427 RESID 4 (D): N 121.413 121.413 119.647 1.766 RESID 4 (D): HA 4.498 4.498 4.384 0.114 RESID 4 (D): C 178.421 178.421 178.901 -0.480 RESID 4 (D): CA 56.392 56.392 57.627 -1.236 RESID 4 (D): CB 40.970 40.970 39.742 1.228 RESID 4 (D): H 7.958 7.958 8.428 -0.470 RESID 5 (E): N 121.266 121.266 120.704 0.562 RESID 5 (E): HA 4.084 4.084 4.116 -0.032 RESID 5 (E): C 179.016 179.016 179.218 -0.202 RESID 5 (E): CA 59.126 59.126 59.106 0.020 RESID 5 (E): CB 29.395 29.395 29.536 -0.141 RESID 5 (E): H 8.258 8.258 7.814 0.444 RESID 6 (W): N 122.457 122.457 120.502 1.955 RESID 6 (W): HA 4.424 4.424 4.446 -0.022 RESID 6 (W): C 177.897 177.897 178.976 -1.079 RESID 6 (W): CA 60.483 60.483 59.425 1.058 RESID 6 (W): CB 28.848 28.848 28.944 -0.096 RESID 6 (W): H 8.140 8.140 8.148 -0.008 RESID 7 (L): N 119.589 119.589 120.239 -0.650 RESID 7 (L): HA 3.919 3.919 4.044 -0.125 RESID 7 (L): C 180.322 180.322 179.452 0.870 RESID 7 (L): CA 57.716 57.716 58.086 -0.370 RESID 7 (L): CB 41.975 41.975 41.743 0.232 RESID 7 (L): H 8.324 8.324 8.444 -0.120 RESID 8 (L): N 120.798 120.798 119.876 0.922 RESID 8 (L): HA 4.025 4.025 3.894 0.131 RESID 8 (L): C 177.359 177.359 178.557 -1.198 RESID 8 (L): CA 57.689 57.689 58.313 -0.624 RESID 8 (L): CB 41.868 41.868 41.509 0.359 RESID 8 (L): H 7.833 7.833 8.444 -0.611 RESID 9 (K): N 120.269 120.269 119.409 0.860 RESID 9 (K): HA 3.906 3.906 3.893 0.013 RESID 9 (K): C 179.263 179.263 178.937 0.326 RESID 9 (K): CA 59.681 59.681 60.024 -0.343 RESID 9 (K): CB 32.402 32.402 32.438 -0.036 RESID 9 (K): H 7.761 7.761 8.449 -0.688 RESID 10 (E): N 118.857 118.857 118.729 0.128 RESID 10 (E): HA 3.917 3.917 4.131 -0.214 RESID 10 (E): C 178.431 178.431 178.806 -0.375 RESID 10 (E): CA 59.096 59.096 59.036 0.060 RESID 10 (E): CB 29.673 29.673 29.684 -0.011 RESID 10 (E): H 8.185 8.185 7.920 0.265 RESID 11 (A): N 121.104 121.104 122.764 -1.660 RESID 11 (A): HA 4.137 4.137 4.059 0.078 RESID 11 (A): C 181.388 181.388 179.520 1.868 RESID 11 (A): CA 54.994 54.994 55.126 -0.132 RESID 11 (A): CB 18.781 18.781 18.220 0.561 RESID 11 (A): H 8.033 8.033 8.405 -0.372 RESID 12 (K): N 119.390 119.390 118.351 1.039 RESID 12 (K): HA 3.668 3.668 3.872 -0.204 RESID 12 (K): C 177.426 177.426 179.162 -1.736 RESID 12 (K): CA 60.574 60.574 60.210 0.364 RESID 12 (K): CB 33.249 33.249 32.287 0.962 RESID 12 (K): H 8.255 8.255 8.157 0.098 RESID 13 (E): N 117.859 117.859 119.086 -1.227 RESID 13 (E): HA 3.899 3.899 4.034 -0.135 RESID 13 (E): C 180.314 180.314 179.034 1.280 RESID 13 (E): CA 59.735 59.735 59.175 0.560 RESID 13 (E): CB 29.326 29.326 29.584 -0.258 RESID 13 (E): H 8.014 8.014 7.648 0.366 RESID 14 (K): N 119.181 119.181 119.217 -0.036 RESID 14 (K): HA 4.051 4.051 4.099 -0.048 RESID 14 (K): C 179.196 179.196 178.713 0.483 RESID 14 (K): CA 59.052 59.052 59.170 -0.118 RESID 14 (K): CB 32.267 32.267 32.559 -0.291 RESID 14 (K): H 8.445 8.445 8.206 0.239 RESID 15 (A): N 122.007 122.007 121.531 0.476 RESID 15 (A): HA 4.057 4.057 4.031 0.026 RESID 15 (A): CA 55.228 55.228 54.959 0.269 RESID 15 (A): CB 18.899 18.899 18.607 0.292 RESID 15 (A): H 8.100 8.100 7.814 0.286 RESID 16 (I): N 118.275 118.275 117.840 0.435 RESID 16 (I): HA 3.468 3.468 3.627 -0.159 RESID 16 (I): C 177.743 177.743 177.363 0.380 RESID 16 (I): CA 65.811 65.811 61.356 4.455 RESID 16 (I): CB 37.453 37.453 35.584 1.869 RESID 16 (I): H 8.271 8.271 7.391 0.880 RESID 17 (E): N 119.060 119.060 121.143 -2.083 RESID 17 (E): HA 4.003 4.003 3.809 0.194 RESID 17 (E): C 179.285 179.285 178.691 0.594 RESID 17 (E): CA 59.647 59.647 60.222 -0.575 RESID 17 (E): CB 29.316 29.316 29.185 0.131 RESID 17 (E): H 7.811 7.811 7.869 -0.058 RESID 18 (E): N 120.130 120.130 118.724 1.406 RESID 18 (E): HA 3.945 3.945 4.034 -0.089 RESID 18 (E): C 180.066 180.066 179.217 0.849 RESID 18 (E): CA 59.447 59.447 58.970 0.477 RESID 18 (E): CB 29.329 29.329 29.382 -0.053 RESID 18 (E): H 8.175 8.175 7.688 0.487 RESID 19 (L): N 121.175 121.175 120.527 0.648 RESID 19 (L): HA 4.061 4.061 4.070 -0.009 RESID 19 (L): C 179.299 179.299 178.673 0.626 RESID 19 (L): CA 58.931 58.931 57.687 1.244 RESID 19 (L): CB 40.881 40.881 41.364 -0.483 RESID 19 (L): H 8.465 8.465 7.559 0.906 RESID 20 (K): N 119.785 119.785 119.684 0.101 RESID 20 (K): HA 4.293 4.293 4.088 0.205 RESID 20 (K): C 182.165 182.165 179.285 2.880 RESID 20 (K): CA 60.442 60.442 59.435 1.007 RESID 20 (K): CB 32.647 32.647 32.272 0.375 RESID 20 (K): H 8.623 8.623 8.225 0.398 RESID 21 (K): N 121.670 121.670 118.214 3.456 RESID 21 (K): HA 4.038 4.038 4.141 -0.103 RESID 21 (K): C 177.897 177.897 178.278 -0.381 RESID 21 (K): CA 59.163 59.163 58.455 0.708 RESID 21 (K): CB 32.376 32.376 32.387 -0.011 RESID 21 (K): H 8.325 8.325 7.700 0.625 RESID 22 (A): N 120.279 120.279 119.383 0.896 RESID 22 (A): HA 4.449 4.449 4.438 0.011 RESID 22 (A): C 177.359 177.359 177.747 -0.388 RESID 22 (A): CA 52.298 52.298 52.417 -0.119 RESID 22 (A): CB 19.367 19.367 19.130 0.237 RESID 22 (A): H 7.529 7.529 7.679 -0.150 RESID 23 (G): N 106.391 106.391 106.347 0.044 RESID 23 (G): C 174.274 174.274 174.340 -0.066 RESID 23 (G): CA 45.309 45.309 44.923 0.386 RESID 23 (G): H 7.906 7.906 7.671 0.235 RESID 24 (I): N 123.587 123.587 123.652 -0.065 RESID 24 (I): HA 4.144 4.144 4.269 -0.125 RESID 24 (I): C 175.473 175.473 175.924 -0.451 RESID 24 (I): CA 60.663 60.663 60.490 0.173 RESID 24 (I): CB 36.812 36.812 37.541 -0.729 RESID 24 (I): H 8.186 8.186 8.377 -0.191 RESID 25 (T): N 114.456 114.456 117.060 -2.604 RESID 25 (T): HA 4.684 4.684 4.413 0.271 RESID 25 (T): C 175.454 175.454 174.232 1.222 RESID 25 (T): CA 60.572 60.572 61.146 -0.574 RESID 25 (T): CB 69.985 69.985 69.449 0.536 RESID 25 (T): H 8.232 8.232 8.430 -0.198 RESID 26 (S): N 116.146 116.146 117.332 -1.186 RESID 26 (S): HA 4.343 4.343 4.297 0.046 RESID 26 (S): CA 57.276 57.276 57.686 -0.410 RESID 26 (S): CB 63.498 63.498 63.442 0.056 RESID 26 (S): H 6.770 6.770 7.600 -0.830 RESID 27 (D): N 128.128 128.128 129.984 -1.856 RESID 27 (D): HA 4.237 4.237 4.235 0.002 RESID 27 (D): C 177.390 177.390 177.450 -0.060 RESID 27 (D): CA 56.869 56.869 56.164 0.705 RESID 27 (D): CB 40.508 40.508 40.644 -0.136 RESID 27 (D): H 8.653 8.653 8.572 0.081 RESID 28 (Y): N 119.704 119.704 121.234 -1.530 RESID 28 (Y): HA 4.131 4.131 4.012 0.119 RESID 28 (Y): C 177.359 177.359 177.310 0.049 RESID 28 (Y): CA 60.799 60.799 61.598 -0.799 RESID 28 (Y): CB 38.514 38.514 38.045 0.469 RESID 28 (Y): H 7.921 7.921 7.690 0.231 RESID 29 (Y): N 116.357 116.357 115.662 0.695 RESID 29 (Y): HA 4.144 4.144 4.127 0.017 RESID 29 (Y): C 177.875 177.875 178.305 -0.430 RESID 29 (Y): CA 60.010 60.010 61.019 -1.009 RESID 29 (Y): CB 37.657 37.657 38.194 -0.536 RESID 29 (Y): H 7.187 7.187 7.525 -0.338 RESID 30 (F): N 118.689 118.689 117.407 1.282 RESID 30 (F): HA 4.383 4.383 4.247 0.136 RESID 30 (F): CA 58.384 58.384 58.636 -0.252 RESID 30 (F): CB 36.284 36.284 37.918 -1.634 RESID 30 (F): H 7.532 7.532 7.680 -0.148 RESID 31 (D): N 119.338 119.338 118.743 0.595 RESID 31 (D): HA 4.449 4.449 4.496 -0.047 RESID 31 (D): C 178.161 178.161 178.182 -0.021 RESID 31 (D): CA 57.220 57.220 57.009 0.211 RESID 31 (D): CB 40.960 40.960 40.386 0.574 RESID 31 (D): H 8.374 8.374 7.991 0.383 RESID 32 (L): N 117.964 117.964 119.498 -1.534 RESID 32 (L): HA 3.839 3.839 4.026 -0.187 RESID 32 (L): C 180.053 180.053 178.889 1.164 RESID 32 (L): CA 57.689 57.689 57.711 -0.022 RESID 32 (L): CB 41.975 41.975 41.969 0.006 RESID 32 (L): H 7.360 7.360 7.230 0.130 RESID 33 (I): N 118.484 118.484 112.898 5.586 RESID 33 (I): HA 3.610 3.610 3.811 -0.201 RESID 33 (I): C 177.928 177.928 176.461 1.467 RESID 33 (I): CA 63.626 63.626 63.471 0.154 RESID 33 (I): CB 36.505 36.505 37.676 -1.171 RESID 33 (I): H 7.672 7.672 7.403 0.269 RESID 34 (N): N 115.618 115.618 117.309 -1.691 RESID 34 (N): HA 4.510 4.510 4.523 -0.013 RESID 34 (N): C 178.105 178.105 176.630 1.475 RESID 34 (N): CA 55.744 55.744 54.770 0.974 RESID 34 (N): CB 38.580 38.580 38.589 -0.009 RESID 34 (N): H 8.278 8.278 7.912 0.366 RESID 35 (K): N 119.231 119.231 120.836 -1.605 RESID 35 (K): HA 4.277 4.277 4.141 0.136 RESID 35 (K): C 177.052 177.052 176.925 0.127 RESID 35 (K): CA 60.033 60.033 58.003 2.030 RESID 35 (K): CB 33.430 33.430 32.709 0.722 RESID 35 (K): H 7.795 7.795 7.462 0.333 RESID 36 (A): N 124.933 124.933 121.803 3.130 RESID 36 (A): HA 4.244 4.244 4.261 -0.017 RESID 36 (A): C 177.894 177.894 176.827 1.067 RESID 36 (A): CA 53.353 53.353 52.028 1.325 RESID 36 (A): CB 19.485 19.485 17.328 2.156 RESID 36 (A): H 7.423 7.423 7.523 -0.100 RESID 37 (K): N 116.504 116.504 121.437 -4.933 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.837 0.651 RESID 37 (K): CA 56.823 56.823 57.558 -0.735 RESID 37 (K): CB 35.138 35.138 32.677 2.461 RESID 37 (K): H 8.629 8.629 8.083 0.546 RESID 38 (T): N 105.486 105.486 106.781 -1.295 RESID 38 (T): HA 4.833 4.833 4.466 0.367 RESID 38 (T): CA 58.158 58.158 60.048 -1.890 RESID 38 (T): CB 73.152 73.152 71.531 1.621 RESID 38 (T): H 7.383 7.383 7.262 0.121 RESID 39 (V): N 123.989 123.989 122.990 0.999 RESID 39 (V): HA 3.243 3.243 3.616 -0.373 RESID 39 (V): C 177.557 177.557 177.960 -0.403 RESID 39 (V): CA 67.185 67.185 66.588 0.597 RESID 39 (V): CB 31.856 31.856 31.937 -0.081 RESID 39 (V): H 9.111 9.111 8.761 0.350 RESID 40 (E): N 118.944 118.944 119.417 -0.473 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.058 0.615 RESID 40 (E): CA 60.190 60.190 59.506 0.684 RESID 40 (E): CB 28.457 28.457 29.109 -0.652 RESID 40 (E): H 9.090 9.090 8.897 0.193 RESID 41 (G): N 110.034 110.034 108.544 1.490 RESID 41 (G): CA 46.673 46.673 47.100 -0.427 RESID 41 (G): H 8.397 8.397 8.039 0.358 RESID 42 (V): N 123.405 123.405 121.677 1.728 RESID 42 (V): HA 3.376 3.376 3.528 -0.152 RESID 42 (V): CA 67.065 67.065 66.642 0.423 RESID 42 (V): CB 31.555 31.555 31.669 -0.114 RESID 42 (V): H 8.066 8.066 7.558 0.508 RESID 43 (N): N 117.009 117.009 117.613 -0.604 RESID 43 (N): HA 4.330 4.330 4.394 -0.064 RESID 43 (N): CA 55.931 55.931 56.090 -0.159 RESID 43 (N): CB 38.587 38.587 38.376 0.211 RESID 43 (N): H 8.096 8.096 7.823 0.273 RESID 44 (A): N 122.044 122.044 122.956 -0.912 RESID 44 (A): HA 4.210 4.210 4.084 0.126 RESID 44 (A): C 181.094 181.094 179.821 1.273 RESID 44 (A): CA 54.877 54.877 54.914 -0.037 RESID 44 (A): CB 18.430 18.430 18.438 -0.008 RESID 44 (A): H 8.256 8.256 7.971 0.285 RESID 45 (L): N 120.165 120.165 118.610 1.555 RESID 45 (L): HA 4.144 4.144 3.920 0.224 RESID 45 (L): C 178.439 178.439 179.443 -1.004 RESID 45 (L): CA 57.338 57.338 57.835 -0.497 RESID 45 (L): CB 42.923 42.923 41.711 1.212 RESID 45 (L): H 7.731 7.731 8.544 -0.813 RESID 46 (K): N 119.132 119.132 119.048 0.084 RESID 46 (K): HA 3.707 3.707 3.864 -0.157 RESID 46 (K): C 177.322 177.322 178.167 -0.845 RESID 46 (K): CA 60.539 60.539 59.438 1.101 RESID 46 (K): CB 31.289 31.289 32.105 -0.817 RESID 46 (K): H 8.391 8.391 7.808 0.583 RESID 47 (D): N 117.066 117.066 119.294 -2.228 RESID 47 (D): HA 4.343 4.343 4.312 0.031 RESID 47 (D): C 178.602 178.602 178.277 0.325 RESID 47 (D): CA 57.309 57.309 57.568 -0.259 RESID 47 (D): CB 40.374 40.374 40.684 -0.310 RESID 47 (D): H 7.945 7.945 8.080 -0.135 RESID 48 (E): N 119.390 119.390 118.325 1.065 RESID 48 (E): HA 3.998 3.998 4.014 -0.016 RESID 48 (E): C 179.248 179.248 178.248 1.000 RESID 48 (E): CA 59.478 59.478 58.808 0.670 RESID 48 (E): CB 29.395 29.395 29.625 -0.230 RESID 48 (E): H 7.714 7.714 7.642 0.072 RESID 49 (I): N 120.241 120.241 117.491 2.750 RESID 49 (I): HA 3.548 3.548 3.854 -0.306 RESID 49 (I): C 177.903 177.903 178.901 -0.998 RESID 49 (I): CA 64.421 64.421 62.409 2.012 RESID 49 (I): CB 38.417 38.417 37.678 0.739 RESID 49 (I): H 8.255 8.255 7.758 0.497 RESID 50 (L): N 117.521 117.521 122.844 -5.323 RESID 50 (L): HA 4.051 4.051 4.099 -0.048 RESID 50 (L): CA 56.196 56.196 57.688 -1.492 RESID 50 (L): CB 41.975 41.975 42.290 -0.315 RESID 50 (L): H 7.948 7.948 8.427 -0.479 RESID 51 (K): N 118.313 118.313 117.578 0.735 RESID 51 (K): HA 4.250 4.250 4.334 -0.084 RESID 51 (K): CB 32.727 32.727 32.780 -0.053 RESID 51 (K): H 7.400 7.400 7.856 -0.456 N HA C CA CB H RESID 3 (I): 2.040 0.674 -0.479 -3.101 0.748 0.427 RESID 4 (D): 1.766 0.114 -0.480 -1.236 1.228 -0.470 RESID 5 (E): 0.562 -0.032 -0.202 0.020 -0.141 0.444 RESID 6 (W): 1.955 -0.022 -1.079 1.058 -0.096 -0.008 RESID 7 (L): -0.650 -0.125 0.870 -0.370 0.232 -0.120 RESID 8 (L): 0.922 0.131 -1.198 -0.624 0.359 -0.611 RESID 9 (K): 0.860 0.013 0.326 -0.343 -0.036 -0.688 RESID 10 (E): 0.128 -0.214 -0.375 0.060 -0.011 0.265 RESID 11 (A): -1.660 0.078 1.868 -0.132 0.561 -0.372 RESID 12 (K): 1.039 -0.204 -1.736 0.364 0.962 0.098 RESID 13 (E): -1.227 -0.135 1.280 0.560 -0.258 0.366 RESID 14 (K): -0.036 -0.048 0.483 -0.118 -0.291 0.239 RESID 15 (A): 0.476 0.026 ----- 0.269 0.292 0.286 RESID 16 (I): 0.435 -0.159 0.380 4.455 1.869 0.880 RESID 17 (E): -2.083 0.194 0.594 -0.575 0.131 -0.058 RESID 18 (E): 1.406 -0.089 0.849 0.477 -0.053 0.487 RESID 19 (L): 0.648 -0.009 0.626 1.244 -0.483 0.906 RESID 20 (K): 0.101 0.205 2.880 1.007 0.375 0.398 RESID 21 (K): 3.456 -0.103 -0.381 0.708 -0.011 0.625 RESID 22 (A): 0.896 0.011 -0.388 -0.119 0.237 -0.150 RESID 23 (G): 0.044 ----- -0.066 0.386 ----- 0.235 RESID 24 (I): -0.065 -0.125 -0.451 0.173 -0.729 -0.191 RESID 25 (T): -2.604 0.271 1.222 -0.574 0.536 -0.198 RESID 26 (S): -1.186 0.046 ----- -0.410 0.056 -0.830 RESID 27 (D): -1.856 0.002 -0.060 0.705 -0.136 0.081 RESID 28 (Y): -1.530 0.119 0.049 -0.799 0.469 0.231 RESID 29 (Y): 0.695 0.017 -0.430 -1.009 -0.536 -0.338 RESID 30 (F): 1.282 0.136 ----- -0.252 -1.634 -0.148 RESID 31 (D): 0.595 -0.047 -0.021 0.211 0.574 0.383 RESID 32 (L): -1.534 -0.187 1.164 -0.022 0.006 0.130 RESID 33 (I): 5.586 -0.201 1.467 0.154 -1.171 0.269 RESID 34 (N): -1.691 -0.013 1.475 0.974 -0.009 0.366 RESID 35 (K): -1.605 0.136 0.127 2.030 0.722 0.333 RESID 36 (A): 3.130 -0.017 1.067 1.325 2.156 -0.100 RESID 37 (K): -4.933 0.348 0.651 -0.735 2.461 0.546 RESID 38 (T): -1.295 0.367 ----- -1.890 1.621 0.121 RESID 39 (V): 0.999 -0.373 -0.403 0.597 -0.081 0.350 RESID 40 (E): -0.473 -0.037 0.615 0.684 -0.652 0.193 RESID 41 (G): 1.490 ----- ----- -0.427 ----- 0.358 RESID 42 (V): 1.728 -0.152 ----- 0.423 -0.114 0.508 RESID 43 (N): -0.604 -0.064 ----- -0.159 0.211 0.273 RESID 44 (A): -0.912 0.126 1.273 -0.037 -0.008 0.285 RESID 45 (L): 1.555 0.224 -1.004 -0.497 1.212 -0.813 RESID 46 (K): 0.084 -0.157 -0.845 1.101 -0.817 0.583 RESID 47 (D): -2.228 0.031 0.325 -0.259 -0.310 -0.135 RESID 48 (E): 1.065 -0.016 1.000 0.670 -0.230 0.072 RESID 49 (I): 2.750 -0.306 -0.998 2.012 0.739 0.497 RESID 50 (L): -5.323 -0.048 ----- -1.492 -0.315 -0.479 RESID 51 (K): 0.735 -0.084 ----- ----- -0.053 -0.456 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 49 Average Difference: -0.101 +/- 1.947 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 52 Average Difference: -0.039 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 41 Average Difference: -0.278 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 49 Average Difference: -0.192 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 0.808 ppm Count: 48 Average Difference: -0.183 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 49 Average Difference: -0.103 +/- 0.410 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.138 0.596 RESID 2 (T): C 176.150 176.150 175.257 0.893 RESID 2 (T): CA 62.455 62.455 59.631 2.824 RESID 2 (T): CB 69.870 69.870 70.624 -0.754 RESID 3 (I): N 122.054 122.054 119.974 2.080 RESID 3 (I): HA 4.210 4.210 3.451 0.759 RESID 3 (I): C 176.550 176.550 177.021 -0.471 RESID 3 (I): CA 62.377 62.377 65.414 -3.037 RESID 3 (I): CB 38.146 38.146 37.376 0.770 RESID 3 (I): H 8.568 8.568 8.121 0.447 RESID 4 (D): N 121.413 121.413 119.656 1.757 RESID 4 (D): HA 4.498 4.498 4.381 0.117 RESID 4 (D): C 178.421 178.421 178.897 -0.476 RESID 4 (D): CA 56.392 56.392 57.612 -1.220 RESID 4 (D): CB 40.970 40.970 39.748 1.222 RESID 4 (D): H 7.958 7.958 8.421 -0.463 RESID 5 (E): N 121.266 121.266 120.631 0.635 RESID 5 (E): HA 4.084 4.084 4.103 -0.019 RESID 5 (E): C 179.016 179.016 179.201 -0.185 RESID 5 (E): CA 59.126 59.126 59.171 -0.045 RESID 5 (E): CB 29.395 29.395 29.499 -0.104 RESID 5 (E): H 8.258 8.258 7.793 0.465 RESID 6 (W): N 122.457 122.457 120.496 1.961 RESID 6 (W): HA 4.424 4.424 4.444 -0.020 RESID 6 (W): C 177.897 177.897 178.985 -1.088 RESID 6 (W): CA 60.483 60.483 59.379 1.104 RESID 6 (W): CB 28.848 28.848 28.915 -0.067 RESID 6 (W): H 8.140 8.140 8.125 0.015 RESID 7 (L): N 119.589 119.589 119.840 -0.251 RESID 7 (L): HA 3.919 3.919 4.032 -0.113 RESID 7 (L): C 180.322 180.322 179.608 0.714 RESID 7 (L): CA 57.716 57.716 57.885 -0.169 RESID 7 (L): CB 41.975 41.975 41.580 0.395 RESID 7 (L): H 8.324 8.324 8.334 -0.010 RESID 8 (L): N 120.798 120.798 119.912 0.886 RESID 8 (L): HA 4.025 4.025 4.010 0.015 RESID 8 (L): C 177.359 177.359 178.324 -0.965 RESID 8 (L): CA 57.689 57.689 57.983 -0.294 RESID 8 (L): CB 41.868 41.868 41.389 0.478 RESID 8 (L): H 7.833 7.833 8.389 -0.556 RESID 9 (K): N 120.269 120.269 119.465 0.804 RESID 9 (K): HA 3.906 3.906 3.862 0.044 RESID 9 (K): C 179.263 179.263 178.848 0.415 RESID 9 (K): CA 59.681 59.681 60.224 -0.543 RESID 9 (K): CB 32.402 32.402 32.315 0.087 RESID 9 (K): H 7.761 7.761 8.547 -0.786 RESID 10 (E): N 118.857 118.857 118.658 0.199 RESID 10 (E): HA 3.917 3.917 4.152 -0.235 RESID 10 (E): C 178.431 178.431 178.769 -0.338 RESID 10 (E): CA 59.096 59.096 59.017 0.080 RESID 10 (E): CB 29.673 29.673 29.637 0.035 RESID 10 (E): H 8.185 8.185 7.807 0.378 RESID 11 (A): N 121.104 121.104 123.054 -1.950 RESID 11 (A): HA 4.137 4.137 4.044 0.093 RESID 11 (A): C 181.388 181.388 179.618 1.770 RESID 11 (A): CA 54.994 54.994 55.213 -0.219 RESID 11 (A): CB 18.781 18.781 18.262 0.519 RESID 11 (A): H 8.033 8.033 8.277 -0.244 RESID 12 (K): N 119.390 119.390 118.484 0.906 RESID 12 (K): HA 3.668 3.668 3.938 -0.270 RESID 12 (K): C 177.426 177.426 179.231 -1.805 RESID 12 (K): CA 60.574 60.574 59.889 0.685 RESID 12 (K): CB 33.249 33.249 32.365 0.884 RESID 12 (K): H 8.255 8.255 8.383 -0.128 RESID 13 (E): N 117.859 117.859 118.857 -0.998 RESID 13 (E): HA 3.899 3.899 3.975 -0.076 RESID 13 (E): C 180.314 180.314 178.826 1.488 RESID 13 (E): CA 59.735 59.735 59.267 0.468 RESID 13 (E): CB 29.326 29.326 29.640 -0.314 RESID 13 (E): H 8.014 8.014 7.627 0.387 RESID 14 (K): N 119.181 119.181 119.002 0.179 RESID 14 (K): HA 4.051 4.051 4.047 0.004 RESID 14 (K): C 179.196 179.196 178.846 0.350 RESID 14 (K): CA 59.052 59.052 58.933 0.119 RESID 14 (K): CB 32.267 32.267 32.441 -0.173 RESID 14 (K): H 8.445 8.445 8.212 0.233 RESID 15 (A): N 122.007 122.007 121.365 0.642 RESID 15 (A): HA 4.057 4.057 4.020 0.037 RESID 15 (A): CA 55.228 55.228 54.936 0.292 RESID 15 (A): CB 18.899 18.899 18.565 0.334 RESID 15 (A): H 8.100 8.100 7.535 0.565 RESID 16 (I): N 118.275 118.275 116.382 1.893 RESID 16 (I): HA 3.468 3.468 3.621 -0.153 RESID 16 (I): C 177.743 177.743 177.538 0.205 RESID 16 (I): CA 65.811 65.811 61.428 4.383 RESID 16 (I): CB 37.453 37.453 36.080 1.373 RESID 16 (I): H 8.271 8.271 7.491 0.780 RESID 17 (E): N 119.060 119.060 119.473 -0.413 RESID 17 (E): HA 4.003 4.003 3.894 0.109 RESID 17 (E): C 179.285 179.285 179.266 0.019 RESID 17 (E): CA 59.647 59.647 60.020 -0.374 RESID 17 (E): CB 29.316 29.316 28.609 0.707 RESID 17 (E): H 7.811 7.811 8.331 -0.520 RESID 18 (E): N 120.130 120.130 118.968 1.162 RESID 18 (E): HA 3.945 3.945 4.058 -0.113 RESID 18 (E): C 180.066 180.066 179.135 0.931 RESID 18 (E): CA 59.447 59.447 58.794 0.653 RESID 18 (E): CB 29.329 29.329 29.349 -0.020 RESID 18 (E): H 8.175 8.175 7.645 0.530 RESID 19 (L): N 121.175 121.175 120.655 0.520 RESID 19 (L): HA 4.061 4.061 4.066 -0.005 RESID 19 (L): C 179.299 179.299 178.670 0.629 RESID 19 (L): CA 58.931 58.931 57.685 1.246 RESID 19 (L): CB 40.881 40.881 41.368 -0.487 RESID 19 (L): H 8.465 8.465 7.773 0.692 RESID 20 (K): N 119.785 119.785 119.636 0.149 RESID 20 (K): HA 4.293 4.293 4.078 0.215 RESID 20 (K): C 182.165 182.165 179.287 2.878 RESID 20 (K): CA 60.442 60.442 59.431 1.011 RESID 20 (K): CB 32.647 32.647 32.260 0.387 RESID 20 (K): H 8.623 8.623 8.198 0.425 RESID 21 (K): N 121.670 121.670 118.242 3.428 RESID 21 (K): HA 4.038 4.038 4.138 -0.100 RESID 21 (K): C 177.897 177.897 178.284 -0.387 RESID 21 (K): CA 59.163 59.163 58.463 0.700 RESID 21 (K): CB 32.376 32.376 32.390 -0.014 RESID 21 (K): H 8.325 8.325 7.656 0.669 RESID 22 (A): N 120.279 120.279 119.328 0.951 RESID 22 (A): HA 4.449 4.449 4.449 0.000 RESID 22 (A): C 177.359 177.359 177.518 -0.159 RESID 22 (A): CA 52.298 52.298 52.226 0.072 RESID 22 (A): CB 19.367 19.367 18.964 0.403 RESID 22 (A): H 7.529 7.529 7.719 -0.190 RESID 23 (G): N 106.391 106.391 106.280 0.111 RESID 23 (G): C 174.274 174.274 174.460 -0.186 RESID 23 (G): CA 45.309 45.309 44.915 0.394 RESID 23 (G): H 7.906 7.906 7.500 0.406 RESID 24 (I): N 123.587 123.587 123.538 0.049 RESID 24 (I): HA 4.144 4.144 4.289 -0.145 RESID 24 (I): C 175.473 175.473 176.041 -0.568 RESID 24 (I): CA 60.663 60.663 60.458 0.205 RESID 24 (I): CB 36.812 36.812 37.500 -0.688 RESID 24 (I): H 8.186 8.186 8.389 -0.203 RESID 25 (T): N 114.456 114.456 117.429 -2.973 RESID 25 (T): HA 4.684 4.684 4.413 0.271 RESID 25 (T): C 175.454 175.454 174.542 0.912 RESID 25 (T): CA 60.572 60.572 61.589 -1.017 RESID 25 (T): CB 69.985 69.985 69.635 0.350 RESID 25 (T): H 8.232 8.232 8.398 -0.166 RESID 26 (S): N 116.146 116.146 117.991 -1.845 RESID 26 (S): HA 4.343 4.343 4.169 0.174 RESID 26 (S): CA 57.276 57.276 58.521 -1.245 RESID 26 (S): CB 63.498 63.498 63.347 0.151 RESID 26 (S): H 6.770 6.770 7.759 -0.989 RESID 27 (D): N 128.128 128.128 129.636 -1.508 RESID 27 (D): HA 4.237 4.237 4.213 0.024 RESID 27 (D): C 177.390 177.390 177.452 -0.062 RESID 27 (D): CA 56.869 56.869 55.983 0.886 RESID 27 (D): CB 40.508 40.508 40.624 -0.116 RESID 27 (D): H 8.653 8.653 8.544 0.109 RESID 28 (Y): N 119.704 119.704 121.307 -1.603 RESID 28 (Y): HA 4.131 4.131 3.956 0.175 RESID 28 (Y): C 177.359 177.359 177.358 0.001 RESID 28 (Y): CA 60.799 60.799 62.051 -1.252 RESID 28 (Y): CB 38.514 38.514 38.158 0.356 RESID 28 (Y): H 7.921 7.921 7.584 0.337 RESID 29 (Y): N 116.357 116.357 115.483 0.874 RESID 29 (Y): HA 4.144 4.144 4.152 -0.008 RESID 29 (Y): C 177.875 177.875 178.262 -0.387 RESID 29 (Y): CA 60.010 60.010 60.959 -0.949 RESID 29 (Y): CB 37.657 37.657 38.214 -0.556 RESID 29 (Y): H 7.187 7.187 7.529 -0.342 RESID 30 (F): N 118.689 118.689 117.372 1.317 RESID 30 (F): HA 4.383 4.383 4.250 0.133 RESID 30 (F): CA 58.384 58.384 58.310 0.073 RESID 30 (F): CB 36.284 36.284 37.975 -1.691 RESID 30 (F): H 7.532 7.532 7.611 -0.079 RESID 31 (D): N 119.338 119.338 119.678 -0.340 RESID 31 (D): HA 4.449 4.449 4.434 0.015 RESID 31 (D): C 178.161 178.161 178.308 -0.147 RESID 31 (D): CA 57.220 57.220 57.081 0.139 RESID 31 (D): CB 40.960 40.960 40.870 0.090 RESID 31 (D): H 8.374 8.374 7.911 0.463 RESID 32 (L): N 117.964 117.964 119.586 -1.622 RESID 32 (L): HA 3.839 3.839 4.025 -0.186 RESID 32 (L): C 180.053 180.053 178.886 1.167 RESID 32 (L): CA 57.689 57.689 57.824 -0.135 RESID 32 (L): CB 41.975 41.975 42.018 -0.043 RESID 32 (L): H 7.360 7.360 7.318 0.042 RESID 33 (I): N 118.484 118.484 112.797 5.687 RESID 33 (I): HA 3.610 3.610 3.828 -0.218 RESID 33 (I): C 177.928 177.928 176.406 1.522 RESID 33 (I): CA 63.626 63.626 63.563 0.063 RESID 33 (I): CB 36.505 36.505 37.725 -1.220 RESID 33 (I): H 7.672 7.672 7.414 0.258 RESID 34 (N): N 115.618 115.618 117.358 -1.740 RESID 34 (N): HA 4.510 4.510 4.546 -0.036 RESID 34 (N): C 178.105 178.105 176.866 1.239 RESID 34 (N): CA 55.744 55.744 54.761 0.983 RESID 34 (N): CB 38.580 38.580 38.661 -0.081 RESID 34 (N): H 8.278 8.278 7.813 0.465 RESID 35 (K): N 119.231 119.231 119.858 -0.627 RESID 35 (K): HA 4.277 4.277 4.135 0.142 RESID 35 (K): C 177.052 177.052 177.225 -0.173 RESID 35 (K): CA 60.033 60.033 57.857 2.176 RESID 35 (K): CB 33.430 33.430 32.363 1.067 RESID 35 (K): H 7.795 7.795 7.784 0.011 RESID 36 (A): N 124.933 124.933 121.999 2.934 RESID 36 (A): HA 4.244 4.244 4.242 0.002 RESID 36 (A): C 177.894 177.894 176.844 1.050 RESID 36 (A): CA 53.353 53.353 51.916 1.437 RESID 36 (A): CB 19.485 19.485 17.250 2.235 RESID 36 (A): H 7.423 7.423 7.518 -0.095 RESID 37 (K): N 116.504 116.504 121.454 -4.950 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.845 0.643 RESID 37 (K): CA 56.823 56.823 57.587 -0.764 RESID 37 (K): CB 35.138 35.138 32.681 2.457 RESID 37 (K): H 8.629 8.629 8.069 0.560 RESID 38 (T): N 105.486 105.486 106.642 -1.156 RESID 38 (T): HA 4.833 4.833 4.473 0.360 RESID 38 (T): CA 58.158 58.158 59.984 -1.826 RESID 38 (T): CB 73.152 73.152 71.667 1.485 RESID 38 (T): H 7.383 7.383 7.259 0.124 RESID 39 (V): N 123.989 123.989 122.728 1.261 RESID 39 (V): HA 3.243 3.243 3.622 -0.379 RESID 39 (V): C 177.557 177.557 177.944 -0.387 RESID 39 (V): CA 67.185 67.185 66.521 0.664 RESID 39 (V): CB 31.856 31.856 31.947 -0.091 RESID 39 (V): H 9.111 9.111 8.745 0.366 RESID 40 (E): N 118.944 118.944 119.367 -0.423 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.035 0.638 RESID 40 (E): CA 60.190 60.190 59.450 0.740 RESID 40 (E): CB 28.457 28.457 29.108 -0.651 RESID 40 (E): H 9.090 9.090 8.891 0.199 RESID 41 (G): N 110.034 110.034 108.561 1.473 RESID 41 (G): CA 46.673 46.673 47.112 -0.439 RESID 41 (G): H 8.397 8.397 7.957 0.440 RESID 42 (V): N 123.405 123.405 121.675 1.730 RESID 42 (V): HA 3.376 3.376 3.527 -0.151 RESID 42 (V): CA 67.065 67.065 66.623 0.442 RESID 42 (V): CB 31.555 31.555 31.656 -0.101 RESID 42 (V): H 8.066 8.066 7.539 0.527 RESID 43 (N): N 117.009 117.009 117.582 -0.573 RESID 43 (N): HA 4.330 4.330 4.402 -0.072 RESID 43 (N): CA 55.931 55.931 56.081 -0.150 RESID 43 (N): CB 38.587 38.587 38.373 0.214 RESID 43 (N): H 8.096 8.096 7.695 0.401 RESID 44 (A): N 122.044 122.044 122.972 -0.928 RESID 44 (A): HA 4.210 4.210 4.087 0.123 RESID 44 (A): C 181.094 181.094 179.819 1.275 RESID 44 (A): CA 54.877 54.877 54.926 -0.049 RESID 44 (A): CB 18.430 18.430 18.449 -0.019 RESID 44 (A): H 8.256 8.256 8.095 0.161 RESID 45 (L): N 120.165 120.165 118.562 1.603 RESID 45 (L): HA 4.144 4.144 3.924 0.220 RESID 45 (L): C 178.439 178.439 179.459 -1.020 RESID 45 (L): CA 57.338 57.338 57.820 -0.482 RESID 45 (L): CB 42.923 42.923 41.708 1.215 RESID 45 (L): H 7.731 7.731 8.589 -0.858 RESID 46 (K): N 119.132 119.132 119.056 0.076 RESID 46 (K): HA 3.707 3.707 3.864 -0.157 RESID 46 (K): C 177.322 177.322 178.148 -0.826 RESID 46 (K): CA 60.539 60.539 59.426 1.113 RESID 46 (K): CB 31.289 31.289 32.098 -0.809 RESID 46 (K): H 8.391 8.391 7.748 0.643 RESID 47 (D): N 117.066 117.066 119.248 -2.182 RESID 47 (D): HA 4.343 4.343 4.307 0.036 RESID 47 (D): C 178.602 178.602 178.263 0.339 RESID 47 (D): CA 57.309 57.309 57.589 -0.280 RESID 47 (D): CB 40.374 40.374 40.676 -0.302 RESID 47 (D): H 7.945 7.945 8.080 -0.135 RESID 48 (E): N 119.390 119.390 118.703 0.687 RESID 48 (E): HA 3.998 3.998 4.036 -0.038 RESID 48 (E): C 179.248 179.248 179.125 0.123 RESID 48 (E): CA 59.478 59.478 58.966 0.512 RESID 48 (E): CB 29.395 29.395 29.630 -0.235 RESID 48 (E): H 7.714 7.714 7.699 0.015 RESID 49 (I): N 120.241 120.241 119.008 1.233 RESID 49 (I): HA 3.548 3.548 3.792 -0.244 RESID 49 (I): C 177.903 177.903 178.058 -0.155 RESID 49 (I): CA 64.421 64.421 62.591 1.830 RESID 49 (I): CB 38.417 38.417 37.413 1.004 RESID 49 (I): H 8.255 8.255 7.879 0.376 RESID 50 (L): N 117.521 117.521 120.333 -2.812 RESID 50 (L): HA 4.051 4.051 4.157 -0.106 RESID 50 (L): CA 56.196 56.196 57.343 -1.147 RESID 50 (L): CB 41.975 41.975 42.391 -0.416 RESID 50 (L): H 7.948 7.948 8.355 -0.407 RESID 51 (K): N 118.313 118.313 117.550 0.763 RESID 51 (K): HA 4.250 4.250 4.193 0.057 RESID 51 (K): CB 32.727 32.727 32.894 -0.167 RESID 51 (K): H 7.400 7.400 7.836 -0.436 N HA C CA CB H RESID 3 (I): 2.080 0.759 -0.471 -3.037 0.770 0.447 RESID 4 (D): 1.757 0.117 -0.476 -1.220 1.222 -0.463 RESID 5 (E): 0.635 -0.019 -0.185 -0.045 -0.104 0.465 RESID 6 (W): 1.961 -0.020 -1.088 1.104 -0.067 0.015 RESID 7 (L): -0.251 -0.113 0.714 -0.169 0.395 -0.010 RESID 8 (L): 0.886 0.015 -0.965 -0.294 0.478 -0.556 RESID 9 (K): 0.804 0.044 0.415 -0.543 0.087 -0.786 RESID 10 (E): 0.199 -0.235 -0.338 0.080 0.035 0.378 RESID 11 (A): -1.950 0.093 1.770 -0.219 0.519 -0.244 RESID 12 (K): 0.906 -0.270 -1.805 0.685 0.884 -0.128 RESID 13 (E): -0.998 -0.076 1.488 0.468 -0.314 0.387 RESID 14 (K): 0.179 0.004 0.350 0.119 -0.173 0.233 RESID 15 (A): 0.642 0.037 ----- 0.292 0.334 0.565 RESID 16 (I): 1.893 -0.153 0.205 4.383 1.373 0.780 RESID 17 (E): -0.413 0.109 0.019 -0.374 0.707 -0.520 RESID 18 (E): 1.162 -0.113 0.931 0.653 -0.020 0.530 RESID 19 (L): 0.520 -0.005 0.629 1.246 -0.487 0.692 RESID 20 (K): 0.149 0.215 2.878 1.011 0.387 0.425 RESID 21 (K): 3.428 -0.100 -0.387 0.700 -0.014 0.669 RESID 22 (A): 0.951 0.000 -0.159 0.072 0.403 -0.190 RESID 23 (G): 0.111 ----- -0.186 0.394 ----- 0.406 RESID 24 (I): 0.049 -0.145 -0.568 0.205 -0.688 -0.203 RESID 25 (T): -2.973 0.271 0.912 -1.017 0.350 -0.166 RESID 26 (S): -1.845 0.174 ----- -1.245 0.151 -0.989 RESID 27 (D): -1.508 0.024 -0.062 0.886 -0.116 0.109 RESID 28 (Y): -1.603 0.175 0.001 -1.252 0.356 0.337 RESID 29 (Y): 0.874 -0.008 -0.387 -0.949 -0.556 -0.342 RESID 30 (F): 1.317 0.133 ----- 0.073 -1.691 -0.079 RESID 31 (D): -0.340 0.015 -0.147 0.139 0.090 0.463 RESID 32 (L): -1.622 -0.186 1.167 -0.135 -0.043 0.042 RESID 33 (I): 5.687 -0.218 1.522 0.063 -1.220 0.258 RESID 34 (N): -1.740 -0.036 1.239 0.983 -0.081 0.465 RESID 35 (K): -0.627 0.142 -0.173 2.176 1.067 0.011 RESID 36 (A): 2.934 0.002 1.050 1.437 2.235 -0.095 RESID 37 (K): -4.950 0.348 0.643 -0.764 2.457 0.560 RESID 38 (T): -1.156 0.360 ----- -1.826 1.485 0.124 RESID 39 (V): 1.261 -0.379 -0.387 0.664 -0.091 0.366 RESID 40 (E): -0.423 -0.037 0.638 0.740 -0.651 0.199 RESID 41 (G): 1.473 ----- ----- -0.439 ----- 0.440 RESID 42 (V): 1.730 -0.151 ----- 0.442 -0.101 0.527 RESID 43 (N): -0.573 -0.072 ----- -0.150 0.214 0.401 RESID 44 (A): -0.928 0.123 1.275 -0.049 -0.019 0.161 RESID 45 (L): 1.603 0.220 -1.020 -0.482 1.215 -0.858 RESID 46 (K): 0.076 -0.157 -0.826 1.113 -0.809 0.643 RESID 47 (D): -2.182 0.036 0.339 -0.280 -0.302 -0.135 RESID 48 (E): 0.687 -0.038 0.123 0.512 -0.235 0.015 RESID 49 (I): 1.233 -0.244 -0.155 1.830 1.004 0.376 RESID 50 (L): -2.812 -0.106 ----- -1.147 -0.416 -0.407 RESID 51 (K): 0.763 0.057 ----- ----- -0.167 -0.436 DATA CS_STAT_INFO N RMS: 1.783 ppm Count: 49 Average Difference: -0.185 +/- 1.792 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 52 Average Difference: -0.044 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 41 Average Difference: -0.230 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 49 Average Difference: -0.197 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 48 Average Difference: -0.190 +/- 0.790 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 49 Average Difference: -0.100 +/- 0.431 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.444 0.290 RESID 2 (T): C 176.150 176.150 174.897 1.253 RESID 2 (T): CA 62.455 62.455 61.492 0.963 RESID 2 (T): CB 69.870 69.870 69.726 0.144 RESID 3 (I): N 122.054 122.054 124.996 -2.942 RESID 3 (I): HA 4.210 4.210 4.244 -0.034 RESID 3 (I): C 176.550 176.550 176.132 0.418 RESID 3 (I): CA 62.377 62.377 61.101 1.276 RESID 3 (I): CB 38.146 38.146 37.767 0.379 RESID 3 (I): H 8.568 8.568 8.587 -0.019 RESID 4 (D): N 121.413 121.413 126.189 -4.776 RESID 4 (D): HA 4.498 4.498 4.664 -0.166 RESID 4 (D): C 178.421 178.421 177.138 1.283 RESID 4 (D): CA 56.392 56.392 56.122 0.270 RESID 4 (D): CB 40.970 40.970 40.977 -0.007 RESID 4 (D): H 7.958 7.958 8.677 -0.719 RESID 5 (E): N 121.266 121.266 120.590 0.676 RESID 5 (E): HA 4.084 4.084 4.143 -0.059 RESID 5 (E): C 179.016 179.016 177.896 1.120 RESID 5 (E): CA 59.126 59.126 58.942 0.184 RESID 5 (E): CB 29.395 29.395 29.469 -0.074 RESID 5 (E): H 8.258 8.258 8.670 -0.412 RESID 6 (W): N 122.457 122.457 122.090 0.367 RESID 6 (W): HA 4.424 4.424 4.327 0.097 RESID 6 (W): C 177.897 177.897 177.955 -0.058 RESID 6 (W): CA 60.483 60.483 61.769 -1.286 RESID 6 (W): CB 28.848 28.848 29.733 -0.885 RESID 6 (W): H 8.140 8.140 7.692 0.448 RESID 7 (L): N 119.589 119.589 117.467 2.122 RESID 7 (L): HA 3.919 3.919 3.859 0.060 RESID 7 (L): C 180.322 180.322 178.779 1.543 RESID 7 (L): CA 57.716 57.716 57.702 0.014 RESID 7 (L): CB 41.975 41.975 41.136 0.839 RESID 7 (L): H 8.324 8.324 7.958 0.366 RESID 8 (L): N 120.798 120.798 120.935 -0.137 RESID 8 (L): HA 4.025 4.025 3.975 0.050 RESID 8 (L): C 177.359 177.359 178.374 -1.015 RESID 8 (L): CA 57.689 57.689 57.679 0.010 RESID 8 (L): CB 41.868 41.868 41.287 0.581 RESID 8 (L): H 7.833 7.833 8.141 -0.308 RESID 9 (K): N 120.269 120.269 119.513 0.756 RESID 9 (K): HA 3.906 3.906 3.769 0.137 RESID 9 (K): C 179.263 179.263 178.717 0.546 RESID 9 (K): CA 59.681 59.681 60.130 -0.449 RESID 9 (K): CB 32.402 32.402 32.131 0.271 RESID 9 (K): H 7.761 7.761 8.180 -0.419 RESID 10 (E): N 118.857 118.857 118.424 0.433 RESID 10 (E): HA 3.917 3.917 3.978 -0.061 RESID 10 (E): C 178.431 178.431 178.680 -0.249 RESID 10 (E): CA 59.096 59.096 58.880 0.216 RESID 10 (E): CB 29.673 29.673 29.376 0.297 RESID 10 (E): H 8.185 8.185 7.410 0.775 RESID 11 (A): N 121.104 121.104 122.934 -1.830 RESID 11 (A): HA 4.137 4.137 3.993 0.144 RESID 11 (A): C 181.388 181.388 179.542 1.846 RESID 11 (A): CA 54.994 54.994 55.118 -0.124 RESID 11 (A): CB 18.781 18.781 18.233 0.548 RESID 11 (A): H 8.033 8.033 8.046 -0.013 RESID 12 (K): N 119.390 119.390 118.551 0.839 RESID 12 (K): HA 3.668 3.668 3.903 -0.235 RESID 12 (K): C 177.426 177.426 179.092 -1.666 RESID 12 (K): CA 60.574 60.574 59.875 0.699 RESID 12 (K): CB 33.249 33.249 32.301 0.948 RESID 12 (K): H 8.255 8.255 8.262 -0.007 RESID 13 (E): N 117.859 117.859 119.580 -1.721 RESID 13 (E): HA 3.899 3.899 3.961 -0.062 RESID 13 (E): C 180.314 180.314 178.979 1.335 RESID 13 (E): CA 59.735 59.735 59.358 0.376 RESID 13 (E): CB 29.326 29.326 29.476 -0.149 RESID 13 (E): H 8.014 8.014 7.731 0.283 RESID 14 (K): N 119.181 119.181 119.258 -0.077 RESID 14 (K): HA 4.051 4.051 4.096 -0.045 RESID 14 (K): C 179.196 179.196 178.749 0.447 RESID 14 (K): CA 59.052 59.052 59.204 -0.152 RESID 14 (K): CB 32.267 32.267 32.450 -0.183 RESID 14 (K): H 8.445 8.445 8.129 0.316 RESID 15 (A): N 122.007 122.007 122.158 -0.151 RESID 15 (A): HA 4.057 4.057 4.010 0.047 RESID 15 (A): CA 55.228 55.228 55.051 0.177 RESID 15 (A): CB 18.899 18.899 18.461 0.438 RESID 15 (A): H 8.100 8.100 7.723 0.377 RESID 16 (I): N 118.275 118.275 117.771 0.504 RESID 16 (I): HA 3.468 3.468 3.539 -0.071 RESID 16 (I): C 177.743 177.743 177.545 0.198 RESID 16 (I): CA 65.811 65.811 61.572 4.239 RESID 16 (I): CB 37.453 37.453 36.048 1.405 RESID 16 (I): H 8.271 8.271 7.392 0.879 RESID 17 (E): N 119.060 119.060 121.311 -2.251 RESID 17 (E): HA 4.003 4.003 3.809 0.194 RESID 17 (E): C 179.285 179.285 178.980 0.305 RESID 17 (E): CA 59.647 59.647 60.262 -0.615 RESID 17 (E): CB 29.316 29.316 29.342 -0.026 RESID 17 (E): H 7.811 7.811 7.916 -0.105 RESID 18 (E): N 120.130 120.130 118.186 1.944 RESID 18 (E): HA 3.945 3.945 4.088 -0.143 RESID 18 (E): C 180.066 180.066 179.264 0.802 RESID 18 (E): CA 59.447 59.447 58.763 0.684 RESID 18 (E): CB 29.329 29.329 29.233 0.096 RESID 18 (E): H 8.175 8.175 7.608 0.567 RESID 19 (L): N 121.175 121.175 120.564 0.611 RESID 19 (L): HA 4.061 4.061 4.032 0.029 RESID 19 (L): C 179.299 179.299 178.854 0.445 RESID 19 (L): CA 58.931 58.931 57.762 1.169 RESID 19 (L): CB 40.881 40.881 41.256 -0.375 RESID 19 (L): H 8.465 8.465 7.435 1.030 RESID 20 (K): N 119.785 119.785 119.860 -0.075 RESID 20 (K): HA 4.293 4.293 4.085 0.208 RESID 20 (K): C 182.165 182.165 179.196 2.969 RESID 20 (K): CA 60.442 60.442 59.406 1.036 RESID 20 (K): CB 32.647 32.647 32.245 0.403 RESID 20 (K): H 8.623 8.623 8.319 0.304 RESID 21 (K): N 121.670 121.670 118.462 3.208 RESID 21 (K): HA 4.038 4.038 4.112 -0.074 RESID 21 (K): C 177.897 177.897 178.379 -0.482 RESID 21 (K): CA 59.163 59.163 58.542 0.621 RESID 21 (K): CB 32.376 32.376 32.314 0.062 RESID 21 (K): H 8.325 8.325 7.583 0.742 RESID 22 (A): N 120.279 120.279 119.086 1.193 RESID 22 (A): HA 4.449 4.449 4.425 0.024 RESID 22 (A): C 177.359 177.359 177.488 -0.129 RESID 22 (A): CA 52.298 52.298 52.190 0.108 RESID 22 (A): CB 19.367 19.367 19.011 0.357 RESID 22 (A): H 7.529 7.529 7.708 -0.179 RESID 23 (G): N 106.391 106.391 106.439 -0.048 RESID 23 (G): C 174.274 174.274 174.370 -0.096 RESID 23 (G): CA 45.309 45.309 44.887 0.422 RESID 23 (G): H 7.906 7.906 7.552 0.354 RESID 24 (I): N 123.587 123.587 122.981 0.606 RESID 24 (I): HA 4.144 4.144 4.316 -0.172 RESID 24 (I): C 175.473 175.473 176.144 -0.671 RESID 24 (I): CA 60.663 60.663 60.261 0.402 RESID 24 (I): CB 36.812 36.812 37.827 -1.015 RESID 24 (I): H 8.186 8.186 8.369 -0.183 RESID 25 (T): N 114.456 114.456 116.854 -2.398 RESID 25 (T): HA 4.684 4.684 4.459 0.225 RESID 25 (T): C 175.454 175.454 174.408 1.046 RESID 25 (T): CA 60.572 60.572 61.436 -0.864 RESID 25 (T): CB 69.985 69.985 69.467 0.518 RESID 25 (T): H 8.232 8.232 8.445 -0.213 RESID 26 (S): N 116.146 116.146 117.292 -1.146 RESID 26 (S): HA 4.343 4.343 4.299 0.044 RESID 26 (S): CA 57.276 57.276 57.607 -0.331 RESID 26 (S): CB 63.498 63.498 63.442 0.056 RESID 26 (S): H 6.770 6.770 7.622 -0.852 RESID 27 (D): N 128.128 128.128 129.969 -1.841 RESID 27 (D): HA 4.237 4.237 4.240 -0.003 RESID 27 (D): C 177.390 177.390 177.401 -0.011 RESID 27 (D): CA 56.869 56.869 55.875 0.994 RESID 27 (D): CB 40.508 40.508 40.649 -0.141 RESID 27 (D): H 8.653 8.653 8.508 0.145 RESID 28 (Y): N 119.704 119.704 121.477 -1.773 RESID 28 (Y): HA 4.131 4.131 3.953 0.178 RESID 28 (Y): C 177.359 177.359 177.348 0.011 RESID 28 (Y): CA 60.799 60.799 61.983 -1.184 RESID 28 (Y): CB 38.514 38.514 38.138 0.376 RESID 28 (Y): H 7.921 7.921 7.575 0.346 RESID 29 (Y): N 116.357 116.357 115.378 0.979 RESID 29 (Y): HA 4.144 4.144 4.127 0.017 RESID 29 (Y): C 177.875 177.875 178.223 -0.348 RESID 29 (Y): CA 60.010 60.010 60.892 -0.882 RESID 29 (Y): CB 37.657 37.657 38.151 -0.494 RESID 29 (Y): H 7.187 7.187 7.488 -0.301 RESID 30 (F): N 118.689 118.689 117.451 1.238 RESID 30 (F): HA 4.383 4.383 4.240 0.143 RESID 30 (F): CA 58.384 58.384 58.262 0.122 RESID 30 (F): CB 36.284 36.284 38.022 -1.738 RESID 30 (F): H 7.532 7.532 7.485 0.047 RESID 31 (D): N 119.338 119.338 119.586 -0.248 RESID 31 (D): HA 4.449 4.449 4.415 0.034 RESID 31 (D): C 178.161 178.161 178.301 -0.140 RESID 31 (D): CA 57.220 57.220 57.047 0.173 RESID 31 (D): CB 40.960 40.960 40.888 0.072 RESID 31 (D): H 8.374 8.374 7.892 0.482 RESID 32 (L): N 117.964 117.964 119.594 -1.630 RESID 32 (L): HA 3.839 3.839 4.018 -0.179 RESID 32 (L): C 180.053 180.053 178.863 1.190 RESID 32 (L): CA 57.689 57.689 57.821 -0.132 RESID 32 (L): CB 41.975 41.975 42.010 -0.035 RESID 32 (L): H 7.360 7.360 7.331 0.029 RESID 33 (I): N 118.484 118.484 113.274 5.210 RESID 33 (I): HA 3.610 3.610 3.798 -0.188 RESID 33 (I): C 177.928 177.928 176.338 1.590 RESID 33 (I): CA 63.626 63.626 63.739 -0.113 RESID 33 (I): CB 36.505 36.505 37.590 -1.085 RESID 33 (I): H 7.672 7.672 7.429 0.243 RESID 34 (N): N 115.618 115.618 117.449 -1.831 RESID 34 (N): HA 4.510 4.510 4.524 -0.014 RESID 34 (N): C 178.105 178.105 177.145 0.960 RESID 34 (N): CA 55.744 55.744 54.849 0.895 RESID 34 (N): CB 38.580 38.580 38.656 -0.076 RESID 34 (N): H 8.278 8.278 7.795 0.483 RESID 35 (K): N 119.231 119.231 120.089 -0.858 RESID 35 (K): HA 4.277 4.277 4.128 0.149 RESID 35 (K): C 177.052 177.052 177.372 -0.320 RESID 35 (K): CA 60.033 60.033 58.015 2.018 RESID 35 (K): CB 33.430 33.430 32.406 1.024 RESID 35 (K): H 7.795 7.795 7.699 0.096 RESID 36 (A): N 124.933 124.933 122.125 2.808 RESID 36 (A): HA 4.244 4.244 4.253 -0.009 RESID 36 (A): C 177.894 177.894 176.709 1.185 RESID 36 (A): CA 53.353 53.353 51.800 1.554 RESID 36 (A): CB 19.485 19.485 17.267 2.218 RESID 36 (A): H 7.423 7.423 7.594 -0.171 RESID 37 (K): N 116.504 116.504 121.249 -4.745 RESID 37 (K): HA 4.409 4.409 4.060 0.349 RESID 37 (K): C 176.488 176.488 175.860 0.628 RESID 37 (K): CA 56.823 56.823 57.545 -0.722 RESID 37 (K): CB 35.138 35.138 32.658 2.479 RESID 37 (K): H 8.629 8.629 8.011 0.618 RESID 38 (T): N 105.486 105.486 107.101 -1.615 RESID 38 (T): HA 4.833 4.833 4.465 0.368 RESID 38 (T): CA 58.158 58.158 60.161 -2.003 RESID 38 (T): CB 73.152 73.152 71.356 1.796 RESID 38 (T): H 7.383 7.383 7.279 0.104 RESID 39 (V): N 123.989 123.989 123.288 0.701 RESID 39 (V): HA 3.243 3.243 3.607 -0.364 RESID 39 (V): C 177.557 177.557 177.975 -0.418 RESID 39 (V): CA 67.185 67.185 66.597 0.587 RESID 39 (V): CB 31.856 31.856 31.930 -0.074 RESID 39 (V): H 9.111 9.111 8.776 0.335 RESID 40 (E): N 118.944 118.944 119.443 -0.499 RESID 40 (E): HA 4.051 4.051 4.087 -0.036 RESID 40 (E): C 179.673 179.673 179.065 0.608 RESID 40 (E): CA 60.190 60.190 59.533 0.657 RESID 40 (E): CB 28.457 28.457 29.106 -0.649 RESID 40 (E): H 9.090 9.090 8.917 0.173 RESID 41 (G): N 110.034 110.034 108.550 1.484 RESID 41 (G): CA 46.673 46.673 47.071 -0.398 RESID 41 (G): H 8.397 8.397 8.021 0.376 RESID 42 (V): N 123.405 123.405 121.767 1.638 RESID 42 (V): HA 3.376 3.376 3.515 -0.139 RESID 42 (V): CA 67.065 67.065 66.692 0.373 RESID 42 (V): CB 31.555 31.555 31.677 -0.122 RESID 42 (V): H 8.066 8.066 7.573 0.493 RESID 43 (N): N 117.009 117.009 117.523 -0.514 RESID 43 (N): HA 4.330 4.330 4.393 -0.063 RESID 43 (N): CA 55.931 55.931 56.063 -0.132 RESID 43 (N): CB 38.587 38.587 38.402 0.185 RESID 43 (N): H 8.096 8.096 7.893 0.203 RESID 44 (A): N 122.044 122.044 122.942 -0.898 RESID 44 (A): HA 4.210 4.210 4.071 0.139 RESID 44 (A): C 181.094 181.094 179.699 1.395 RESID 44 (A): CA 54.877 54.877 54.885 -0.008 RESID 44 (A): CB 18.430 18.430 18.389 0.041 RESID 44 (A): H 8.256 8.256 7.960 0.296 RESID 45 (L): N 120.165 120.165 118.896 1.269 RESID 45 (L): HA 4.144 4.144 3.882 0.262 RESID 45 (L): C 178.439 178.439 178.982 -0.543 RESID 45 (L): CA 57.338 57.338 58.107 -0.769 RESID 45 (L): CB 42.923 42.923 41.776 1.147 RESID 45 (L): H 7.731 7.731 8.364 -0.633 RESID 46 (K): N 119.132 119.132 118.102 1.030 RESID 46 (K): HA 3.707 3.707 3.883 -0.176 RESID 46 (K): C 177.322 177.322 178.424 -1.102 RESID 46 (K): CA 60.539 60.539 59.413 1.125 RESID 46 (K): CB 31.289 31.289 31.695 -0.406 RESID 46 (K): H 8.391 8.391 7.659 0.732 RESID 47 (D): N 117.066 117.066 119.936 -2.870 RESID 47 (D): HA 4.343 4.343 4.280 0.063 RESID 47 (D): C 178.602 178.602 178.251 0.351 RESID 47 (D): CA 57.309 57.309 57.694 -0.385 RESID 47 (D): CB 40.374 40.374 40.633 -0.259 RESID 47 (D): H 7.945 7.945 7.953 -0.008 RESID 48 (E): N 119.390 119.390 119.244 0.146 RESID 48 (E): HA 3.998 3.998 4.043 -0.045 RESID 48 (E): C 179.248 179.248 179.202 0.046 RESID 48 (E): CA 59.478 59.478 58.991 0.487 RESID 48 (E): CB 29.395 29.395 29.646 -0.251 RESID 48 (E): H 7.714 7.714 7.630 0.084 RESID 49 (I): N 120.241 120.241 119.157 1.084 RESID 49 (I): HA 3.548 3.548 3.760 -0.212 RESID 49 (I): C 177.903 177.903 178.201 -0.298 RESID 49 (I): CA 64.421 64.421 63.571 0.850 RESID 49 (I): CB 38.417 38.417 37.333 1.084 RESID 49 (I): H 8.255 8.255 7.303 0.952 RESID 50 (L): N 117.521 117.521 121.688 -4.167 RESID 50 (L): HA 4.051 4.051 4.111 -0.060 RESID 50 (L): CA 56.196 56.196 57.572 -1.377 RESID 50 (L): CB 41.975 41.975 42.192 -0.217 RESID 50 (L): H 7.948 7.948 8.691 -0.743 RESID 51 (K): N 118.313 118.313 117.747 0.566 RESID 51 (K): HA 4.250 4.250 4.175 0.075 RESID 51 (K): CB 32.727 32.727 32.833 -0.106 RESID 51 (K): H 7.400 7.400 7.748 -0.348 N HA C CA CB H RESID 3 (I): -2.942 -0.034 0.418 1.276 0.379 -0.019 RESID 4 (D): -4.776 -0.166 1.283 0.270 -0.007 -0.719 RESID 5 (E): 0.676 -0.059 1.120 0.184 -0.074 -0.412 RESID 6 (W): 0.367 0.097 -0.058 -1.286 -0.885 0.448 RESID 7 (L): 2.122 0.060 1.543 0.014 0.839 0.366 RESID 8 (L): -0.137 0.050 -1.015 0.010 0.581 -0.308 RESID 9 (K): 0.756 0.137 0.546 -0.449 0.271 -0.419 RESID 10 (E): 0.433 -0.061 -0.249 0.216 0.297 0.775 RESID 11 (A): -1.830 0.144 1.846 -0.124 0.548 -0.013 RESID 12 (K): 0.839 -0.235 -1.666 0.699 0.948 -0.007 RESID 13 (E): -1.721 -0.062 1.335 0.376 -0.149 0.283 RESID 14 (K): -0.077 -0.045 0.447 -0.152 -0.183 0.316 RESID 15 (A): -0.151 0.047 ----- 0.177 0.438 0.377 RESID 16 (I): 0.504 -0.071 0.198 4.239 1.405 0.879 RESID 17 (E): -2.251 0.194 0.305 -0.615 -0.026 -0.105 RESID 18 (E): 1.944 -0.143 0.802 0.684 0.096 0.567 RESID 19 (L): 0.611 0.029 0.445 1.169 -0.375 1.030 RESID 20 (K): -0.075 0.208 2.969 1.036 0.403 0.304 RESID 21 (K): 3.208 -0.074 -0.482 0.621 0.062 0.742 RESID 22 (A): 1.193 0.024 -0.129 0.108 0.357 -0.179 RESID 23 (G): -0.048 ----- -0.096 0.422 ----- 0.354 RESID 24 (I): 0.606 -0.172 -0.671 0.402 -1.015 -0.183 RESID 25 (T): -2.398 0.225 1.046 -0.864 0.518 -0.213 RESID 26 (S): -1.146 0.044 ----- -0.331 0.056 -0.852 RESID 27 (D): -1.841 -0.003 -0.011 0.994 -0.141 0.145 RESID 28 (Y): -1.773 0.178 0.011 -1.184 0.376 0.346 RESID 29 (Y): 0.979 0.017 -0.348 -0.882 -0.494 -0.301 RESID 30 (F): 1.238 0.143 ----- 0.122 -1.738 0.047 RESID 31 (D): -0.248 0.034 -0.140 0.173 0.072 0.482 RESID 32 (L): -1.630 -0.179 1.190 -0.132 -0.035 0.029 RESID 33 (I): 5.210 -0.188 1.590 -0.113 -1.085 0.243 RESID 34 (N): -1.831 -0.014 0.960 0.895 -0.076 0.483 RESID 35 (K): -0.858 0.149 -0.320 2.018 1.024 0.096 RESID 36 (A): 2.808 -0.009 1.185 1.554 2.218 -0.171 RESID 37 (K): -4.745 0.349 0.628 -0.722 2.479 0.618 RESID 38 (T): -1.615 0.368 ----- -2.003 1.796 0.104 RESID 39 (V): 0.701 -0.364 -0.418 0.587 -0.074 0.335 RESID 40 (E): -0.499 -0.036 0.608 0.657 -0.649 0.173 RESID 41 (G): 1.484 ----- ----- -0.398 ----- 0.376 RESID 42 (V): 1.638 -0.139 ----- 0.373 -0.122 0.493 RESID 43 (N): -0.514 -0.063 ----- -0.132 0.185 0.203 RESID 44 (A): -0.898 0.139 1.395 -0.008 0.041 0.296 RESID 45 (L): 1.269 0.262 -0.543 -0.769 1.147 -0.633 RESID 46 (K): 1.030 -0.176 -1.102 1.125 -0.406 0.732 RESID 47 (D): -2.870 0.063 0.351 -0.385 -0.259 -0.008 RESID 48 (E): 0.146 -0.045 0.046 0.487 -0.251 0.084 RESID 49 (I): 1.084 -0.212 -0.298 0.850 1.084 0.952 RESID 50 (L): -4.167 -0.060 ----- -1.377 -0.217 -0.743 RESID 51 (K): 0.566 0.075 ----- ----- -0.106 -0.348 DATA CS_STAT_INFO N RMS: 1.946 ppm Count: 49 Average Difference: 0.197 +/- 1.956 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 52 Average Difference: -0.035 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 41 Average Difference: -0.390 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 49 Average Difference: -0.220 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 48 Average Difference: -0.196 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 49 Average Difference: -0.144 +/- 0.441 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.687 0.047 RESID 2 (T): C 176.150 176.150 175.605 0.545 RESID 2 (T): CA 62.455 62.455 61.828 0.627 RESID 2 (T): CB 69.870 69.870 69.170 0.700 RESID 3 (I): N 122.054 122.054 116.866 5.188 RESID 3 (I): HA 4.210 4.210 4.052 0.158 RESID 3 (I): C 176.550 176.550 176.182 0.368 RESID 3 (I): CA 62.377 62.377 63.203 -0.826 RESID 3 (I): CB 38.146 38.146 37.639 0.506 RESID 3 (I): H 8.568 8.568 7.862 0.706 RESID 4 (D): N 121.413 121.413 121.260 0.153 RESID 4 (D): HA 4.498 4.498 4.456 0.042 RESID 4 (D): C 178.421 178.421 178.488 -0.067 RESID 4 (D): CA 56.392 56.392 57.595 -1.203 RESID 4 (D): CB 40.970 40.970 40.304 0.666 RESID 4 (D): H 7.958 7.958 8.726 -0.768 RESID 5 (E): N 121.266 121.266 120.099 1.167 RESID 5 (E): HA 4.084 4.084 4.368 -0.284 RESID 5 (E): C 179.016 179.016 178.041 0.975 RESID 5 (E): CA 59.126 59.126 58.130 0.996 RESID 5 (E): CB 29.395 29.395 30.114 -0.719 RESID 5 (E): H 8.258 8.258 7.907 0.351 RESID 6 (W): N 122.457 122.457 122.843 -0.386 RESID 6 (W): HA 4.424 4.424 4.363 0.061 RESID 6 (W): C 177.897 177.897 178.075 -0.178 RESID 6 (W): CA 60.483 60.483 60.185 0.298 RESID 6 (W): CB 28.848 28.848 30.243 -1.395 RESID 6 (W): H 8.140 8.140 7.747 0.393 RESID 7 (L): N 119.589 119.589 116.853 2.736 RESID 7 (L): HA 3.919 3.919 3.957 -0.038 RESID 7 (L): C 180.322 180.322 178.699 1.623 RESID 7 (L): CA 57.716 57.716 57.677 0.039 RESID 7 (L): CB 41.975 41.975 40.863 1.112 RESID 7 (L): H 8.324 8.324 8.171 0.153 RESID 8 (L): N 120.798 120.798 120.697 0.101 RESID 8 (L): HA 4.025 4.025 3.967 0.058 RESID 8 (L): C 177.359 177.359 178.392 -1.033 RESID 8 (L): CA 57.689 57.689 57.574 0.115 RESID 8 (L): CB 41.868 41.868 41.288 0.579 RESID 8 (L): H 7.833 7.833 7.573 0.260 RESID 9 (K): N 120.269 120.269 119.509 0.760 RESID 9 (K): HA 3.906 3.906 3.757 0.149 RESID 9 (K): C 179.263 179.263 178.721 0.542 RESID 9 (K): CA 59.681 59.681 60.073 -0.392 RESID 9 (K): CB 32.402 32.402 32.154 0.248 RESID 9 (K): H 7.761 7.761 8.196 -0.435 RESID 10 (E): N 118.857 118.857 118.293 0.564 RESID 10 (E): HA 3.917 3.917 3.923 -0.006 RESID 10 (E): C 178.431 178.431 178.660 -0.229 RESID 10 (E): CA 59.096 59.096 58.816 0.280 RESID 10 (E): CB 29.673 29.673 29.370 0.303 RESID 10 (E): H 8.185 8.185 7.602 0.583 RESID 11 (A): N 121.104 121.104 122.946 -1.842 RESID 11 (A): HA 4.137 4.137 3.990 0.147 RESID 11 (A): C 181.388 181.388 179.519 1.869 RESID 11 (A): CA 54.994 54.994 55.088 -0.094 RESID 11 (A): CB 18.781 18.781 18.221 0.560 RESID 11 (A): H 8.033 8.033 8.095 -0.062 RESID 12 (K): N 119.390 119.390 118.625 0.765 RESID 12 (K): HA 3.668 3.668 3.891 -0.223 RESID 12 (K): C 177.426 177.426 179.059 -1.633 RESID 12 (K): CA 60.574 60.574 59.926 0.648 RESID 12 (K): CB 33.249 33.249 32.283 0.966 RESID 12 (K): H 8.255 8.255 8.357 -0.102 RESID 13 (E): N 117.859 117.859 119.550 -1.691 RESID 13 (E): HA 3.899 3.899 3.952 -0.053 RESID 13 (E): C 180.314 180.314 178.997 1.317 RESID 13 (E): CA 59.735 59.735 59.379 0.356 RESID 13 (E): CB 29.326 29.326 29.448 -0.122 RESID 13 (E): H 8.014 8.014 7.668 0.346 RESID 14 (K): N 119.181 119.181 119.301 -0.120 RESID 14 (K): HA 4.051 4.051 4.098 -0.047 RESID 14 (K): C 179.196 179.196 178.796 0.400 RESID 14 (K): CA 59.052 59.052 59.219 -0.168 RESID 14 (K): CB 32.267 32.267 32.444 -0.177 RESID 14 (K): H 8.445 8.445 8.081 0.364 RESID 15 (A): N 122.007 122.007 122.302 -0.295 RESID 15 (A): HA 4.057 4.057 4.006 0.051 RESID 15 (A): CA 55.228 55.228 55.071 0.157 RESID 15 (A): CB 18.899 18.899 18.462 0.437 RESID 15 (A): H 8.100 8.100 7.894 0.206 RESID 16 (I): N 118.275 118.275 117.813 0.462 RESID 16 (I): HA 3.468 3.468 3.523 -0.055 RESID 16 (I): C 177.743 177.743 177.568 0.175 RESID 16 (I): CA 65.811 65.811 61.640 4.171 RESID 16 (I): CB 37.453 37.453 36.041 1.412 RESID 16 (I): H 8.271 8.271 7.471 0.800 RESID 17 (E): N 119.060 119.060 121.298 -2.238 RESID 17 (E): HA 4.003 4.003 3.809 0.194 RESID 17 (E): C 179.285 179.285 178.979 0.306 RESID 17 (E): CA 59.647 59.647 60.246 -0.599 RESID 17 (E): CB 29.316 29.316 29.354 -0.038 RESID 17 (E): H 7.811 7.811 8.053 -0.242 RESID 18 (E): N 120.130 120.130 118.265 1.865 RESID 18 (E): HA 3.945 3.945 4.078 -0.133 RESID 18 (E): C 180.066 180.066 179.277 0.789 RESID 18 (E): CA 59.447 59.447 58.793 0.654 RESID 18 (E): CB 29.329 29.329 29.217 0.112 RESID 18 (E): H 8.175 8.175 7.642 0.533 RESID 19 (L): N 121.175 121.175 120.620 0.555 RESID 19 (L): HA 4.061 4.061 4.063 -0.002 RESID 19 (L): C 179.299 179.299 178.821 0.478 RESID 19 (L): CA 58.931 58.931 57.810 1.121 RESID 19 (L): CB 40.881 40.881 41.205 -0.324 RESID 19 (L): H 8.465 8.465 7.448 1.017 RESID 20 (K): N 119.785 119.785 119.877 -0.092 RESID 20 (K): HA 4.293 4.293 4.093 0.200 RESID 20 (K): C 182.165 182.165 179.214 2.951 RESID 20 (K): CA 60.442 60.442 59.392 1.050 RESID 20 (K): CB 32.647 32.647 32.247 0.400 RESID 20 (K): H 8.623 8.623 8.300 0.323 RESID 21 (K): N 121.670 121.670 118.514 3.156 RESID 21 (K): HA 4.038 4.038 4.109 -0.071 RESID 21 (K): C 177.897 177.897 178.370 -0.473 RESID 21 (K): CA 59.163 59.163 58.560 0.603 RESID 21 (K): CB 32.376 32.376 32.310 0.066 RESID 21 (K): H 8.325 8.325 7.649 0.676 RESID 22 (A): N 120.279 120.279 119.045 1.234 RESID 22 (A): HA 4.449 4.449 4.429 0.020 RESID 22 (A): C 177.359 177.359 177.492 -0.133 RESID 22 (A): CA 52.298 52.298 52.181 0.117 RESID 22 (A): CB 19.367 19.367 19.006 0.361 RESID 22 (A): H 7.529 7.529 7.701 -0.172 RESID 23 (G): N 106.391 106.391 106.441 -0.050 RESID 23 (G): C 174.274 174.274 174.418 -0.144 RESID 23 (G): CA 45.309 45.309 44.917 0.392 RESID 23 (G): H 7.906 7.906 7.558 0.348 RESID 24 (I): N 123.587 123.587 122.949 0.638 RESID 24 (I): HA 4.144 4.144 4.304 -0.160 RESID 24 (I): C 175.473 175.473 176.153 -0.680 RESID 24 (I): CA 60.663 60.663 60.349 0.314 RESID 24 (I): CB 36.812 36.812 37.861 -1.049 RESID 24 (I): H 8.186 8.186 8.369 -0.183 RESID 25 (T): N 114.456 114.456 116.738 -2.282 RESID 25 (T): HA 4.684 4.684 4.448 0.236 RESID 25 (T): C 175.454 175.454 174.360 1.094 RESID 25 (T): CA 60.572 60.572 61.358 -0.786 RESID 25 (T): CB 69.985 69.985 69.451 0.534 RESID 25 (T): H 8.232 8.232 8.415 -0.183 RESID 26 (S): N 116.146 116.146 117.305 -1.159 RESID 26 (S): HA 4.343 4.343 4.282 0.061 RESID 26 (S): CA 57.276 57.276 57.681 -0.405 RESID 26 (S): CB 63.498 63.498 63.408 0.090 RESID 26 (S): H 6.770 6.770 7.595 -0.825 RESID 27 (D): N 128.128 128.128 129.892 -1.764 RESID 27 (D): HA 4.237 4.237 4.261 -0.024 RESID 27 (D): C 177.390 177.390 177.437 -0.047 RESID 27 (D): CA 56.869 56.869 56.074 0.795 RESID 27 (D): CB 40.508 40.508 40.684 -0.176 RESID 27 (D): H 8.653 8.653 8.541 0.112 RESID 28 (Y): N 119.704 119.704 121.375 -1.671 RESID 28 (Y): HA 4.131 4.131 4.006 0.125 RESID 28 (Y): C 177.359 177.359 177.287 0.072 RESID 28 (Y): CA 60.799 60.799 61.560 -0.761 RESID 28 (Y): CB 38.514 38.514 38.031 0.483 RESID 28 (Y): H 7.921 7.921 7.683 0.238 RESID 29 (Y): N 116.357 116.357 115.536 0.821 RESID 29 (Y): HA 4.144 4.144 4.106 0.038 RESID 29 (Y): C 177.875 177.875 178.271 -0.396 RESID 29 (Y): CA 60.010 60.010 60.968 -0.958 RESID 29 (Y): CB 37.657 37.657 38.144 -0.487 RESID 29 (Y): H 7.187 7.187 7.506 -0.319 RESID 30 (F): N 118.689 118.689 117.153 1.536 RESID 30 (F): HA 4.383 4.383 4.268 0.115 RESID 30 (F): CA 58.384 58.384 58.450 -0.066 RESID 30 (F): CB 36.284 36.284 37.917 -1.633 RESID 30 (F): H 7.532 7.532 7.529 0.003 RESID 31 (D): N 119.338 119.338 118.625 0.713 RESID 31 (D): HA 4.449 4.449 4.504 -0.055 RESID 31 (D): C 178.161 178.161 178.119 0.042 RESID 31 (D): CA 57.220 57.220 56.939 0.281 RESID 31 (D): CB 40.960 40.960 40.452 0.508 RESID 31 (D): H 8.374 8.374 7.987 0.387 RESID 32 (L): N 117.964 117.964 119.530 -1.566 RESID 32 (L): HA 3.839 3.839 4.022 -0.183 RESID 32 (L): C 180.053 180.053 178.859 1.194 RESID 32 (L): CA 57.689 57.689 57.675 0.014 RESID 32 (L): CB 41.975 41.975 41.968 0.007 RESID 32 (L): H 7.360 7.360 7.220 0.140 RESID 33 (I): N 118.484 118.484 113.365 5.119 RESID 33 (I): HA 3.610 3.610 3.766 -0.156 RESID 33 (I): C 177.928 177.928 176.375 1.553 RESID 33 (I): CA 63.626 63.626 63.641 -0.015 RESID 33 (I): CB 36.505 36.505 37.507 -1.002 RESID 33 (I): H 7.672 7.672 7.418 0.254 RESID 34 (N): N 115.618 115.618 117.414 -1.796 RESID 34 (N): HA 4.510 4.510 4.499 0.011 RESID 34 (N): C 178.105 178.105 176.957 1.148 RESID 34 (N): CA 55.744 55.744 54.881 0.863 RESID 34 (N): CB 38.580 38.580 38.607 -0.027 RESID 34 (N): H 8.278 8.278 7.867 0.411 RESID 35 (K): N 119.231 119.231 121.213 -1.982 RESID 35 (K): HA 4.277 4.277 4.136 0.141 RESID 35 (K): C 177.052 177.052 177.007 0.045 RESID 35 (K): CA 60.033 60.033 58.120 1.913 RESID 35 (K): CB 33.430 33.430 32.644 0.786 RESID 35 (K): H 7.795 7.795 7.466 0.329 RESID 36 (A): N 124.933 124.933 122.040 2.893 RESID 36 (A): HA 4.244 4.244 4.261 -0.017 RESID 36 (A): C 177.894 177.894 176.719 1.175 RESID 36 (A): CA 53.353 53.353 51.965 1.388 RESID 36 (A): CB 19.485 19.485 17.318 2.167 RESID 36 (A): H 7.423 7.423 7.512 -0.089 RESID 37 (K): N 116.504 116.504 121.153 -4.649 RESID 37 (K): HA 4.409 4.409 4.062 0.347 RESID 37 (K): C 176.488 176.488 175.821 0.667 RESID 37 (K): CA 56.823 56.823 57.486 -0.663 RESID 37 (K): CB 35.138 35.138 32.654 2.484 RESID 37 (K): H 8.629 8.629 8.063 0.566 RESID 38 (T): N 105.486 105.486 107.100 -1.614 RESID 38 (T): HA 4.833 4.833 4.460 0.373 RESID 38 (T): CA 58.158 58.158 60.165 -2.007 RESID 38 (T): CB 73.152 73.152 71.343 1.809 RESID 38 (T): H 7.383 7.383 7.272 0.111 RESID 39 (V): N 123.989 123.989 123.315 0.674 RESID 39 (V): HA 3.243 3.243 3.597 -0.354 RESID 39 (V): C 177.557 177.557 177.973 -0.416 RESID 39 (V): CA 67.185 67.185 66.579 0.606 RESID 39 (V): CB 31.856 31.856 31.919 -0.063 RESID 39 (V): H 9.111 9.111 8.776 0.335 RESID 40 (E): N 118.944 118.944 119.471 -0.527 RESID 40 (E): HA 4.051 4.051 4.083 -0.032 RESID 40 (E): C 179.673 179.673 179.064 0.609 RESID 40 (E): CA 60.190 60.190 59.542 0.647 RESID 40 (E): CB 28.457 28.457 29.102 -0.645 RESID 40 (E): H 9.090 9.090 8.913 0.177 RESID 41 (G): N 110.034 110.034 108.540 1.494 RESID 41 (G): CA 46.673 46.673 47.071 -0.397 RESID 41 (G): H 8.397 8.397 8.014 0.383 RESID 42 (V): N 123.405 123.405 121.731 1.674 RESID 42 (V): HA 3.376 3.376 3.516 -0.140 RESID 42 (V): CA 67.065 67.065 66.683 0.382 RESID 42 (V): CB 31.555 31.555 31.678 -0.123 RESID 42 (V): H 8.066 8.066 7.571 0.495 RESID 43 (N): N 117.009 117.009 117.513 -0.504 RESID 43 (N): HA 4.330 4.330 4.384 -0.054 RESID 43 (N): CA 55.931 55.931 56.060 -0.129 RESID 43 (N): CB 38.587 38.587 38.408 0.179 RESID 43 (N): H 8.096 8.096 7.920 0.176 RESID 44 (A): N 122.044 122.044 122.677 -0.633 RESID 44 (A): HA 4.210 4.210 3.983 0.227 RESID 44 (A): C 181.094 181.094 179.442 1.652 RESID 44 (A): CA 54.877 54.877 55.003 -0.126 RESID 44 (A): CB 18.430 18.430 18.710 -0.280 RESID 44 (A): H 8.256 8.256 7.863 0.393 RESID 45 (L): N 120.165 120.165 118.581 1.584 RESID 45 (L): HA 4.144 4.144 3.857 0.287 RESID 45 (L): C 178.439 178.439 179.097 -0.658 RESID 45 (L): CA 57.338 57.338 57.979 -0.641 RESID 45 (L): CB 42.923 42.923 41.833 1.090 RESID 45 (L): H 7.731 7.731 8.418 -0.687 RESID 46 (K): N 119.132 119.132 117.994 1.138 RESID 46 (K): HA 3.707 3.707 3.879 -0.172 RESID 46 (K): C 177.322 177.322 178.366 -1.044 RESID 46 (K): CA 60.539 60.539 59.368 1.171 RESID 46 (K): CB 31.289 31.289 31.704 -0.415 RESID 46 (K): H 8.391 8.391 7.650 0.741 RESID 47 (D): N 117.066 117.066 119.948 -2.882 RESID 47 (D): HA 4.343 4.343 4.280 0.063 RESID 47 (D): C 178.602 178.602 178.281 0.321 RESID 47 (D): CA 57.309 57.309 57.685 -0.377 RESID 47 (D): CB 40.374 40.374 40.628 -0.254 RESID 47 (D): H 7.945 7.945 7.905 0.040 RESID 48 (E): N 119.390 119.390 118.502 0.888 RESID 48 (E): HA 3.998 3.998 4.116 -0.118 RESID 48 (E): C 179.248 179.248 179.097 0.151 RESID 48 (E): CA 59.478 59.478 58.661 0.817 RESID 48 (E): CB 29.395 29.395 29.360 0.035 RESID 48 (E): H 7.714 7.714 7.664 0.050 RESID 49 (I): N 120.241 120.241 119.558 0.683 RESID 49 (I): HA 3.548 3.548 3.792 -0.244 RESID 49 (I): C 177.903 177.903 179.065 -1.162 RESID 49 (I): CA 64.421 64.421 62.696 1.725 RESID 49 (I): CB 38.417 38.417 37.262 1.155 RESID 49 (I): H 8.255 8.255 7.246 1.009 RESID 50 (L): N 117.521 117.521 122.551 -5.030 RESID 50 (L): HA 4.051 4.051 4.128 -0.077 RESID 50 (L): CA 56.196 56.196 57.677 -1.481 RESID 50 (L): CB 41.975 41.975 41.911 0.064 RESID 50 (L): H 7.948 7.948 8.878 -0.930 RESID 51 (K): N 118.313 118.313 117.990 0.323 RESID 51 (K): HA 4.250 4.250 4.091 0.159 RESID 51 (K): CB 32.727 32.727 32.577 0.150 RESID 51 (K): H 7.400 7.400 7.687 -0.287 N HA C CA CB H RESID 3 (I): 5.188 0.158 0.368 -0.826 0.506 0.706 RESID 4 (D): 0.153 0.042 -0.067 -1.203 0.666 -0.768 RESID 5 (E): 1.167 -0.284 0.975 0.996 -0.719 0.351 RESID 6 (W): -0.386 0.061 -0.178 0.298 -1.395 0.393 RESID 7 (L): 2.736 -0.038 1.623 0.039 1.112 0.153 RESID 8 (L): 0.101 0.058 -1.033 0.115 0.579 0.260 RESID 9 (K): 0.760 0.149 0.542 -0.392 0.248 -0.435 RESID 10 (E): 0.564 -0.006 -0.229 0.280 0.303 0.583 RESID 11 (A): -1.842 0.147 1.869 -0.094 0.560 -0.062 RESID 12 (K): 0.765 -0.223 -1.633 0.648 0.966 -0.102 RESID 13 (E): -1.691 -0.053 1.317 0.356 -0.122 0.346 RESID 14 (K): -0.120 -0.047 0.400 -0.168 -0.177 0.364 RESID 15 (A): -0.295 0.051 ----- 0.157 0.437 0.206 RESID 16 (I): 0.462 -0.055 0.175 4.171 1.412 0.800 RESID 17 (E): -2.238 0.194 0.306 -0.599 -0.038 -0.242 RESID 18 (E): 1.865 -0.133 0.789 0.654 0.112 0.533 RESID 19 (L): 0.555 -0.002 0.478 1.121 -0.324 1.017 RESID 20 (K): -0.092 0.200 2.951 1.050 0.400 0.323 RESID 21 (K): 3.156 -0.071 -0.473 0.603 0.066 0.676 RESID 22 (A): 1.234 0.020 -0.133 0.117 0.361 -0.172 RESID 23 (G): -0.050 ----- -0.144 0.392 ----- 0.348 RESID 24 (I): 0.638 -0.160 -0.680 0.314 -1.049 -0.183 RESID 25 (T): -2.282 0.236 1.094 -0.786 0.534 -0.183 RESID 26 (S): -1.159 0.061 ----- -0.405 0.090 -0.825 RESID 27 (D): -1.764 -0.024 -0.047 0.795 -0.176 0.112 RESID 28 (Y): -1.671 0.125 0.072 -0.761 0.483 0.238 RESID 29 (Y): 0.821 0.038 -0.396 -0.958 -0.487 -0.319 RESID 30 (F): 1.536 0.115 ----- -0.066 -1.633 0.003 RESID 31 (D): 0.713 -0.055 0.042 0.281 0.508 0.387 RESID 32 (L): -1.566 -0.183 1.194 0.014 0.007 0.140 RESID 33 (I): 5.119 -0.156 1.553 -0.015 -1.002 0.254 RESID 34 (N): -1.796 0.011 1.148 0.863 -0.027 0.411 RESID 35 (K): -1.982 0.141 0.045 1.913 0.786 0.329 RESID 36 (A): 2.893 -0.017 1.175 1.388 2.167 -0.089 RESID 37 (K): -4.649 0.347 0.667 -0.663 2.484 0.566 RESID 38 (T): -1.614 0.373 ----- -2.007 1.809 0.111 RESID 39 (V): 0.674 -0.354 -0.416 0.606 -0.063 0.335 RESID 40 (E): -0.527 -0.032 0.609 0.647 -0.645 0.177 RESID 41 (G): 1.494 ----- ----- -0.397 ----- 0.383 RESID 42 (V): 1.674 -0.140 ----- 0.382 -0.123 0.495 RESID 43 (N): -0.504 -0.054 ----- -0.129 0.179 0.176 RESID 44 (A): -0.633 0.227 1.652 -0.126 -0.280 0.393 RESID 45 (L): 1.584 0.287 -0.658 -0.641 1.090 -0.687 RESID 46 (K): 1.138 -0.172 -1.044 1.171 -0.415 0.741 RESID 47 (D): -2.882 0.063 0.321 -0.377 -0.254 0.040 RESID 48 (E): 0.888 -0.118 0.151 0.817 0.035 0.050 RESID 49 (I): 0.683 -0.244 -1.162 1.725 1.155 1.009 RESID 50 (L): -5.030 -0.077 ----- -1.481 0.064 -0.930 RESID 51 (K): 0.323 0.159 ----- ----- 0.150 -0.287 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 49 Average Difference: -0.084 +/- 2.010 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 52 Average Difference: -0.033 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 41 Average Difference: -0.336 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 49 Average Difference: -0.213 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 48 Average Difference: -0.230 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 49 Average Difference: -0.166 +/- 0.437 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.126 0.608 RESID 2 (T): C 176.150 176.150 174.721 1.429 RESID 2 (T): CA 62.455 62.455 59.577 2.878 RESID 2 (T): CB 69.870 69.870 70.671 -0.801 RESID 3 (I): N 122.054 122.054 119.967 2.087 RESID 3 (I): HA 4.210 4.210 3.475 0.735 RESID 3 (I): C 176.550 176.550 177.019 -0.469 RESID 3 (I): CA 62.377 62.377 65.418 -3.041 RESID 3 (I): CB 38.146 38.146 37.383 0.763 RESID 3 (I): H 8.568 8.568 8.125 0.443 RESID 4 (D): N 121.413 121.413 119.661 1.752 RESID 4 (D): HA 4.498 4.498 4.383 0.115 RESID 4 (D): C 178.421 178.421 178.898 -0.477 RESID 4 (D): CA 56.392 56.392 57.612 -1.220 RESID 4 (D): CB 40.970 40.970 39.747 1.223 RESID 4 (D): H 7.958 7.958 8.423 -0.465 RESID 5 (E): N 121.266 121.266 120.623 0.643 RESID 5 (E): HA 4.084 4.084 4.103 -0.019 RESID 5 (E): C 179.016 179.016 179.201 -0.185 RESID 5 (E): CA 59.126 59.126 59.166 -0.040 RESID 5 (E): CB 29.395 29.395 29.498 -0.103 RESID 5 (E): H 8.258 8.258 7.802 0.456 RESID 6 (W): N 122.457 122.457 120.489 1.968 RESID 6 (W): HA 4.424 4.424 4.445 -0.021 RESID 6 (W): C 177.897 177.897 178.986 -1.089 RESID 6 (W): CA 60.483 60.483 59.386 1.097 RESID 6 (W): CB 28.848 28.848 28.924 -0.076 RESID 6 (W): H 8.140 8.140 8.122 0.018 RESID 7 (L): N 119.589 119.589 119.836 -0.247 RESID 7 (L): HA 3.919 3.919 4.035 -0.116 RESID 7 (L): C 180.322 180.322 179.607 0.715 RESID 7 (L): CA 57.716 57.716 57.887 -0.171 RESID 7 (L): CB 41.975 41.975 41.588 0.387 RESID 7 (L): H 8.324 8.324 8.354 -0.030 RESID 8 (L): N 120.798 120.798 119.915 0.883 RESID 8 (L): HA 4.025 4.025 4.011 0.014 RESID 8 (L): C 177.359 177.359 178.315 -0.956 RESID 8 (L): CA 57.689 57.689 57.979 -0.290 RESID 8 (L): CB 41.868 41.868 41.390 0.478 RESID 8 (L): H 7.833 7.833 8.407 -0.574 RESID 9 (K): N 120.269 120.269 119.472 0.797 RESID 9 (K): HA 3.906 3.906 3.863 0.043 RESID 9 (K): C 179.263 179.263 178.853 0.410 RESID 9 (K): CA 59.681 59.681 60.221 -0.540 RESID 9 (K): CB 32.402 32.402 32.313 0.089 RESID 9 (K): H 7.761 7.761 8.528 -0.767 RESID 10 (E): N 118.857 118.857 118.660 0.197 RESID 10 (E): HA 3.917 3.917 4.153 -0.236 RESID 10 (E): C 178.431 178.431 178.763 -0.332 RESID 10 (E): CA 59.096 59.096 59.014 0.082 RESID 10 (E): CB 29.673 29.673 29.647 0.026 RESID 10 (E): H 8.185 8.185 7.797 0.388 RESID 11 (A): N 121.104 121.104 123.055 -1.951 RESID 11 (A): HA 4.137 4.137 4.043 0.094 RESID 11 (A): C 181.388 181.388 179.615 1.773 RESID 11 (A): CA 54.994 54.994 55.215 -0.221 RESID 11 (A): CB 18.781 18.781 18.264 0.517 RESID 11 (A): H 8.033 8.033 8.275 -0.242 RESID 12 (K): N 119.390 119.390 118.455 0.935 RESID 12 (K): HA 3.668 3.668 3.938 -0.270 RESID 12 (K): C 177.426 177.426 179.233 -1.807 RESID 12 (K): CA 60.574 60.574 59.884 0.690 RESID 12 (K): CB 33.249 33.249 32.366 0.883 RESID 12 (K): H 8.255 8.255 8.387 -0.132 RESID 13 (E): N 117.859 117.859 118.824 -0.965 RESID 13 (E): HA 3.899 3.899 3.976 -0.077 RESID 13 (E): C 180.314 180.314 178.830 1.484 RESID 13 (E): CA 59.735 59.735 59.260 0.476 RESID 13 (E): CB 29.326 29.326 29.641 -0.315 RESID 13 (E): H 8.014 8.014 7.624 0.390 RESID 14 (K): N 119.181 119.181 119.004 0.177 RESID 14 (K): HA 4.051 4.051 4.052 -0.001 RESID 14 (K): C 179.196 179.196 178.842 0.354 RESID 14 (K): CA 59.052 59.052 58.916 0.136 RESID 14 (K): CB 32.267 32.267 32.455 -0.188 RESID 14 (K): H 8.445 8.445 8.176 0.269 RESID 15 (A): N 122.007 122.007 121.800 0.207 RESID 15 (A): HA 4.057 4.057 4.127 -0.070 RESID 15 (A): CA 55.228 55.228 54.849 0.380 RESID 15 (A): CB 18.899 18.899 18.527 0.372 RESID 15 (A): H 8.100 8.100 7.597 0.503 RESID 16 (I): N 118.275 118.275 116.328 1.947 RESID 16 (I): HA 3.468 3.468 3.633 -0.165 RESID 16 (I): C 177.743 177.743 177.526 0.217 RESID 16 (I): CA 65.811 65.811 61.387 4.424 RESID 16 (I): CB 37.453 37.453 36.055 1.398 RESID 16 (I): H 8.271 8.271 7.506 0.765 RESID 17 (E): N 119.060 119.060 119.505 -0.445 RESID 17 (E): HA 4.003 4.003 3.894 0.109 RESID 17 (E): C 179.285 179.285 179.271 0.014 RESID 17 (E): CA 59.647 59.647 59.977 -0.330 RESID 17 (E): CB 29.316 29.316 28.618 0.698 RESID 17 (E): H 7.811 7.811 8.269 -0.458 RESID 18 (E): N 120.130 120.130 118.940 1.190 RESID 18 (E): HA 3.945 3.945 4.058 -0.113 RESID 18 (E): C 180.066 180.066 179.128 0.938 RESID 18 (E): CA 59.447 59.447 58.761 0.686 RESID 18 (E): CB 29.329 29.329 29.356 -0.027 RESID 18 (E): H 8.175 8.175 7.651 0.524 RESID 19 (L): N 121.175 121.175 120.678 0.497 RESID 19 (L): HA 4.061 4.061 4.073 -0.012 RESID 19 (L): C 179.299 179.299 178.664 0.635 RESID 19 (L): CA 58.931 58.931 57.678 1.253 RESID 19 (L): CB 40.881 40.881 41.385 -0.504 RESID 19 (L): H 8.465 8.465 7.909 0.556 RESID 20 (K): N 119.785 119.785 119.642 0.143 RESID 20 (K): HA 4.293 4.293 4.082 0.211 RESID 20 (K): C 182.165 182.165 179.278 2.887 RESID 20 (K): CA 60.442 60.442 59.430 1.012 RESID 20 (K): CB 32.647 32.647 32.266 0.381 RESID 20 (K): H 8.623 8.623 8.259 0.364 RESID 21 (K): N 121.670 121.670 118.173 3.497 RESID 21 (K): HA 4.038 4.038 4.143 -0.105 RESID 21 (K): C 177.897 177.897 178.274 -0.377 RESID 21 (K): CA 59.163 59.163 58.437 0.726 RESID 21 (K): CB 32.376 32.376 32.396 -0.020 RESID 21 (K): H 8.325 8.325 7.627 0.698 RESID 22 (A): N 120.279 120.279 119.364 0.915 RESID 22 (A): HA 4.449 4.449 4.437 0.012 RESID 22 (A): C 177.359 177.359 177.741 -0.382 RESID 22 (A): CA 52.298 52.298 52.417 -0.119 RESID 22 (A): CB 19.367 19.367 19.115 0.252 RESID 22 (A): H 7.529 7.529 7.691 -0.162 RESID 23 (G): N 106.391 106.391 106.311 0.080 RESID 23 (G): C 174.274 174.274 174.323 -0.049 RESID 23 (G): CA 45.309 45.309 44.923 0.386 RESID 23 (G): H 7.906 7.906 7.678 0.228 RESID 24 (I): N 123.587 123.587 123.482 0.105 RESID 24 (I): HA 4.144 4.144 4.315 -0.171 RESID 24 (I): C 175.473 175.473 175.914 -0.441 RESID 24 (I): CA 60.663 60.663 60.299 0.364 RESID 24 (I): CB 36.812 36.812 37.633 -0.821 RESID 24 (I): H 8.186 8.186 8.392 -0.206 RESID 25 (T): N 114.456 114.456 116.941 -2.485 RESID 25 (T): HA 4.684 4.684 4.405 0.279 RESID 25 (T): C 175.454 175.454 174.390 1.064 RESID 25 (T): CA 60.572 60.572 61.370 -0.798 RESID 25 (T): CB 69.985 69.985 69.658 0.327 RESID 25 (T): H 8.232 8.232 8.396 -0.164 RESID 26 (S): N 116.146 116.146 117.891 -1.745 RESID 26 (S): HA 4.343 4.343 4.180 0.163 RESID 26 (S): CA 57.276 57.276 58.445 -1.169 RESID 26 (S): CB 63.498 63.498 63.342 0.156 RESID 26 (S): H 6.770 6.770 7.729 -0.959 RESID 27 (D): N 128.128 128.128 129.760 -1.632 RESID 27 (D): HA 4.237 4.237 4.236 0.001 RESID 27 (D): C 177.390 177.390 177.538 -0.148 RESID 27 (D): CA 56.869 56.869 56.271 0.598 RESID 27 (D): CB 40.508 40.508 40.631 -0.123 RESID 27 (D): H 8.653 8.653 8.573 0.080 RESID 28 (Y): N 119.704 119.704 121.113 -1.409 RESID 28 (Y): HA 4.131 4.131 3.969 0.162 RESID 28 (Y): C 177.359 177.359 177.419 -0.060 RESID 28 (Y): CA 60.799 60.799 62.005 -1.206 RESID 28 (Y): CB 38.514 38.514 38.164 0.350 RESID 28 (Y): H 7.921 7.921 7.658 0.263 RESID 29 (Y): N 116.357 116.357 115.639 0.718 RESID 29 (Y): HA 4.144 4.144 4.131 0.013 RESID 29 (Y): C 177.875 177.875 178.315 -0.440 RESID 29 (Y): CA 60.010 60.010 61.017 -1.007 RESID 29 (Y): CB 37.657 37.657 38.189 -0.532 RESID 29 (Y): H 7.187 7.187 7.532 -0.345 RESID 30 (F): N 118.689 118.689 117.370 1.319 RESID 30 (F): HA 4.383 4.383 4.243 0.140 RESID 30 (F): CA 58.384 58.384 58.402 -0.018 RESID 30 (F): CB 36.284 36.284 38.013 -1.729 RESID 30 (F): H 7.532 7.532 7.668 -0.136 RESID 31 (D): N 119.338 119.338 119.800 -0.462 RESID 31 (D): HA 4.449 4.449 4.425 0.024 RESID 31 (D): C 178.161 178.161 178.351 -0.190 RESID 31 (D): CA 57.220 57.220 57.203 0.018 RESID 31 (D): CB 40.960 40.960 40.850 0.110 RESID 31 (D): H 8.374 8.374 7.864 0.510 RESID 32 (L): N 117.964 117.964 119.461 -1.497 RESID 32 (L): HA 3.839 3.839 4.016 -0.177 RESID 32 (L): C 180.053 180.053 178.893 1.160 RESID 32 (L): CA 57.689 57.689 57.829 -0.140 RESID 32 (L): CB 41.975 41.975 41.967 0.008 RESID 32 (L): H 7.360 7.360 7.207 0.153 RESID 33 (I): N 118.484 118.484 112.812 5.672 RESID 33 (I): HA 3.610 3.610 3.830 -0.220 RESID 33 (I): C 177.928 177.928 176.415 1.513 RESID 33 (I): CA 63.626 63.626 63.568 0.058 RESID 33 (I): CB 36.505 36.505 37.732 -1.227 RESID 33 (I): H 7.672 7.672 7.409 0.263 RESID 34 (N): N 115.618 115.618 117.380 -1.762 RESID 34 (N): HA 4.510 4.510 4.545 -0.035 RESID 34 (N): C 178.105 178.105 176.883 1.222 RESID 34 (N): CA 55.744 55.744 54.764 0.980 RESID 34 (N): CB 38.580 38.580 38.662 -0.082 RESID 34 (N): H 8.278 8.278 7.843 0.435 RESID 35 (K): N 119.231 119.231 119.909 -0.678 RESID 35 (K): HA 4.277 4.277 4.130 0.147 RESID 35 (K): C 177.052 177.052 177.246 -0.194 RESID 35 (K): CA 60.033 60.033 57.873 2.160 RESID 35 (K): CB 33.430 33.430 32.359 1.071 RESID 35 (K): H 7.795 7.795 7.879 -0.084 RESID 36 (A): N 124.933 124.933 121.995 2.938 RESID 36 (A): HA 4.244 4.244 4.247 -0.003 RESID 36 (A): C 177.894 177.894 176.830 1.064 RESID 36 (A): CA 53.353 53.353 51.885 1.468 RESID 36 (A): CB 19.485 19.485 17.256 2.229 RESID 36 (A): H 7.423 7.423 7.539 -0.116 RESID 37 (K): N 116.504 116.504 121.499 -4.995 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.850 0.638 RESID 37 (K): CA 56.823 56.823 57.587 -0.764 RESID 37 (K): CB 35.138 35.138 32.679 2.459 RESID 37 (K): H 8.629 8.629 8.044 0.585 RESID 38 (T): N 105.486 105.486 106.651 -1.165 RESID 38 (T): HA 4.833 4.833 4.472 0.361 RESID 38 (T): CA 58.158 58.158 59.988 -1.830 RESID 38 (T): CB 73.152 73.152 71.653 1.499 RESID 38 (T): H 7.383 7.383 7.257 0.126 RESID 39 (V): N 123.989 123.989 122.707 1.282 RESID 39 (V): HA 3.243 3.243 3.623 -0.380 RESID 39 (V): C 177.557 177.557 177.945 -0.388 RESID 39 (V): CA 67.185 67.185 66.518 0.667 RESID 39 (V): CB 31.856 31.856 31.948 -0.092 RESID 39 (V): H 9.111 9.111 8.743 0.368 RESID 40 (E): N 118.944 118.944 119.356 -0.412 RESID 40 (E): HA 4.051 4.051 4.090 -0.039 RESID 40 (E): C 179.673 179.673 179.035 0.638 RESID 40 (E): CA 60.190 60.190 59.438 0.751 RESID 40 (E): CB 28.457 28.457 29.110 -0.653 RESID 40 (E): H 9.090 9.090 8.892 0.198 RESID 41 (G): N 110.034 110.034 108.547 1.487 RESID 41 (G): CA 46.673 46.673 47.105 -0.432 RESID 41 (G): H 8.397 8.397 7.952 0.445 RESID 42 (V): N 123.405 123.405 121.678 1.727 RESID 42 (V): HA 3.376 3.376 3.527 -0.151 RESID 42 (V): CA 67.065 67.065 66.615 0.450 RESID 42 (V): CB 31.555 31.555 31.657 -0.102 RESID 42 (V): H 8.066 8.066 7.536 0.530 RESID 43 (N): N 117.009 117.009 117.571 -0.562 RESID 43 (N): HA 4.330 4.330 4.402 -0.072 RESID 43 (N): CA 55.931 55.931 56.076 -0.145 RESID 43 (N): CB 38.587 38.587 38.374 0.213 RESID 43 (N): H 8.096 8.096 7.687 0.409 RESID 44 (A): N 122.044 122.044 122.968 -0.924 RESID 44 (A): HA 4.210 4.210 4.088 0.122 RESID 44 (A): C 181.094 181.094 179.813 1.281 RESID 44 (A): CA 54.877 54.877 54.922 -0.046 RESID 44 (A): CB 18.430 18.430 18.450 -0.020 RESID 44 (A): H 8.256 8.256 8.074 0.182 RESID 45 (L): N 120.165 120.165 118.566 1.599 RESID 45 (L): HA 4.144 4.144 3.923 0.221 RESID 45 (L): C 178.439 178.439 179.454 -1.015 RESID 45 (L): CA 57.338 57.338 57.816 -0.478 RESID 45 (L): CB 42.923 42.923 41.707 1.216 RESID 45 (L): H 7.731 7.731 8.593 -0.862 RESID 46 (K): N 119.132 119.132 119.393 -0.261 RESID 46 (K): HA 3.707 3.707 3.914 -0.207 RESID 46 (K): C 177.322 177.322 178.461 -1.139 RESID 46 (K): CA 60.539 60.539 59.478 1.061 RESID 46 (K): CB 31.289 31.289 32.118 -0.829 RESID 46 (K): H 8.391 8.391 7.729 0.662 RESID 47 (D): N 117.066 117.066 119.254 -2.188 RESID 47 (D): HA 4.343 4.343 4.305 0.038 RESID 47 (D): C 178.602 178.602 178.266 0.336 RESID 47 (D): CA 57.309 57.309 57.609 -0.300 RESID 47 (D): CB 40.374 40.374 40.674 -0.300 RESID 47 (D): H 7.945 7.945 8.068 -0.123 RESID 48 (E): N 119.390 119.390 118.637 0.753 RESID 48 (E): HA 3.998 3.998 4.040 -0.042 RESID 48 (E): C 179.248 179.248 179.118 0.130 RESID 48 (E): CA 59.478 59.478 58.941 0.537 RESID 48 (E): CB 29.395 29.395 29.632 -0.237 RESID 48 (E): H 7.714 7.714 7.705 0.009 RESID 49 (I): N 120.241 120.241 119.007 1.234 RESID 49 (I): HA 3.548 3.548 3.794 -0.246 RESID 49 (I): C 177.903 177.903 178.055 -0.152 RESID 49 (I): CA 64.421 64.421 62.573 1.848 RESID 49 (I): CB 38.417 38.417 37.423 0.994 RESID 49 (I): H 8.255 8.255 7.857 0.398 RESID 50 (L): N 117.521 117.521 120.367 -2.846 RESID 50 (L): HA 4.051 4.051 4.156 -0.105 RESID 50 (L): CA 56.196 56.196 57.347 -1.151 RESID 50 (L): CB 41.975 41.975 42.380 -0.405 RESID 50 (L): H 7.948 7.948 8.371 -0.423 RESID 51 (K): N 118.313 118.313 117.598 0.715 RESID 51 (K): HA 4.250 4.250 4.187 0.063 RESID 51 (K): CB 32.727 32.727 32.843 -0.116 RESID 51 (K): H 7.400 7.400 7.829 -0.429 N HA C CA CB H RESID 3 (I): 2.087 0.735 -0.469 -3.041 0.763 0.443 RESID 4 (D): 1.752 0.115 -0.477 -1.220 1.223 -0.465 RESID 5 (E): 0.643 -0.019 -0.185 -0.040 -0.103 0.456 RESID 6 (W): 1.968 -0.021 -1.089 1.097 -0.076 0.018 RESID 7 (L): -0.247 -0.116 0.715 -0.171 0.387 -0.030 RESID 8 (L): 0.883 0.014 -0.956 -0.290 0.478 -0.574 RESID 9 (K): 0.797 0.043 0.410 -0.540 0.089 -0.767 RESID 10 (E): 0.197 -0.236 -0.332 0.082 0.026 0.388 RESID 11 (A): -1.951 0.094 1.773 -0.221 0.517 -0.242 RESID 12 (K): 0.935 -0.270 -1.807 0.690 0.883 -0.132 RESID 13 (E): -0.965 -0.077 1.484 0.476 -0.315 0.390 RESID 14 (K): 0.177 -0.001 0.354 0.136 -0.188 0.269 RESID 15 (A): 0.207 -0.070 ----- 0.380 0.372 0.503 RESID 16 (I): 1.947 -0.165 0.217 4.424 1.398 0.765 RESID 17 (E): -0.445 0.109 0.014 -0.330 0.698 -0.458 RESID 18 (E): 1.190 -0.113 0.938 0.686 -0.027 0.524 RESID 19 (L): 0.497 -0.012 0.635 1.253 -0.504 0.556 RESID 20 (K): 0.143 0.211 2.887 1.012 0.381 0.364 RESID 21 (K): 3.497 -0.105 -0.377 0.726 -0.020 0.698 RESID 22 (A): 0.915 0.012 -0.382 -0.119 0.252 -0.162 RESID 23 (G): 0.080 ----- -0.049 0.386 ----- 0.228 RESID 24 (I): 0.105 -0.171 -0.441 0.364 -0.821 -0.206 RESID 25 (T): -2.485 0.279 1.064 -0.798 0.327 -0.164 RESID 26 (S): -1.745 0.163 ----- -1.169 0.156 -0.959 RESID 27 (D): -1.632 0.001 -0.148 0.598 -0.123 0.080 RESID 28 (Y): -1.409 0.162 -0.060 -1.206 0.350 0.263 RESID 29 (Y): 0.718 0.013 -0.440 -1.007 -0.532 -0.345 RESID 30 (F): 1.319 0.140 ----- -0.018 -1.729 -0.136 RESID 31 (D): -0.462 0.024 -0.190 0.018 0.110 0.510 RESID 32 (L): -1.497 -0.177 1.160 -0.140 0.008 0.153 RESID 33 (I): 5.672 -0.220 1.513 0.058 -1.227 0.263 RESID 34 (N): -1.762 -0.035 1.222 0.980 -0.082 0.435 RESID 35 (K): -0.678 0.147 -0.194 2.160 1.071 -0.084 RESID 36 (A): 2.938 -0.003 1.064 1.468 2.229 -0.116 RESID 37 (K): -4.995 0.348 0.638 -0.764 2.459 0.585 RESID 38 (T): -1.165 0.361 ----- -1.830 1.499 0.126 RESID 39 (V): 1.282 -0.380 -0.388 0.667 -0.092 0.368 RESID 40 (E): -0.412 -0.039 0.638 0.751 -0.653 0.198 RESID 41 (G): 1.487 ----- ----- -0.432 ----- 0.445 RESID 42 (V): 1.727 -0.151 ----- 0.450 -0.102 0.530 RESID 43 (N): -0.562 -0.072 ----- -0.145 0.213 0.409 RESID 44 (A): -0.924 0.122 1.281 -0.046 -0.020 0.182 RESID 45 (L): 1.599 0.221 -1.015 -0.478 1.216 -0.862 RESID 46 (K): -0.261 -0.207 -1.139 1.061 -0.829 0.662 RESID 47 (D): -2.188 0.038 0.336 -0.300 -0.300 -0.123 RESID 48 (E): 0.753 -0.042 0.130 0.537 -0.237 0.009 RESID 49 (I): 1.234 -0.246 -0.152 1.848 0.994 0.398 RESID 50 (L): -2.846 -0.105 ----- -1.151 -0.405 -0.423 RESID 51 (K): 0.715 0.063 ----- ----- -0.116 -0.429 DATA CS_STAT_INFO N RMS: 1.768 ppm Count: 49 Average Difference: -0.180 +/- 1.777 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 52 Average Difference: -0.040 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 41 Average Difference: -0.234 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 49 Average Difference: -0.199 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 48 Average Difference: -0.183 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 49 Average Difference: -0.093 +/- 0.423 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.126 0.608 RESID 2 (T): C 176.150 176.150 175.203 0.947 RESID 2 (T): CA 62.455 62.455 59.557 2.898 RESID 2 (T): CB 69.870 69.870 70.632 -0.762 RESID 3 (I): N 122.054 122.054 120.004 2.050 RESID 3 (I): HA 4.210 4.210 3.543 0.667 RESID 3 (I): C 176.550 176.550 177.040 -0.490 RESID 3 (I): CA 62.377 62.377 65.478 -3.101 RESID 3 (I): CB 38.146 38.146 37.408 0.738 RESID 3 (I): H 8.568 8.568 8.144 0.424 RESID 4 (D): N 121.413 121.413 119.645 1.768 RESID 4 (D): HA 4.498 4.498 4.384 0.114 RESID 4 (D): C 178.421 178.421 178.905 -0.484 RESID 4 (D): CA 56.392 56.392 57.621 -1.229 RESID 4 (D): CB 40.970 40.970 39.743 1.227 RESID 4 (D): H 7.958 7.958 8.431 -0.473 RESID 5 (E): N 121.266 121.266 120.617 0.649 RESID 5 (E): HA 4.084 4.084 4.107 -0.023 RESID 5 (E): C 179.016 179.016 179.193 -0.177 RESID 5 (E): CA 59.126 59.126 59.143 -0.017 RESID 5 (E): CB 29.395 29.395 29.500 -0.105 RESID 5 (E): H 8.258 8.258 7.783 0.475 RESID 6 (W): N 122.457 122.457 120.496 1.961 RESID 6 (W): HA 4.424 4.424 4.457 -0.033 RESID 6 (W): C 177.897 177.897 178.962 -1.065 RESID 6 (W): CA 60.483 60.483 59.352 1.131 RESID 6 (W): CB 28.848 28.848 28.947 -0.099 RESID 6 (W): H 8.140 8.140 8.117 0.023 RESID 7 (L): N 119.589 119.589 119.994 -0.405 RESID 7 (L): HA 3.919 3.919 4.027 -0.108 RESID 7 (L): C 180.322 180.322 179.594 0.728 RESID 7 (L): CA 57.716 57.716 57.901 -0.185 RESID 7 (L): CB 41.975 41.975 41.567 0.408 RESID 7 (L): H 8.324 8.324 8.430 -0.106 RESID 8 (L): N 120.798 120.798 119.952 0.846 RESID 8 (L): HA 4.025 4.025 4.005 0.020 RESID 8 (L): C 177.359 177.359 178.344 -0.985 RESID 8 (L): CA 57.689 57.689 58.005 -0.316 RESID 8 (L): CB 41.868 41.868 41.386 0.482 RESID 8 (L): H 7.833 7.833 8.321 -0.488 RESID 9 (K): N 120.269 120.269 119.424 0.845 RESID 9 (K): HA 3.906 3.906 3.857 0.049 RESID 9 (K): C 179.263 179.263 178.902 0.361 RESID 9 (K): CA 59.681 59.681 60.241 -0.560 RESID 9 (K): CB 32.402 32.402 32.348 0.054 RESID 9 (K): H 7.761 7.761 8.440 -0.679 RESID 10 (E): N 118.857 118.857 118.792 0.065 RESID 10 (E): HA 3.917 3.917 4.136 -0.219 RESID 10 (E): C 178.431 178.431 178.742 -0.311 RESID 10 (E): CA 59.096 59.096 59.051 0.045 RESID 10 (E): CB 29.673 29.673 29.648 0.025 RESID 10 (E): H 8.185 8.185 7.894 0.291 RESID 11 (A): N 121.104 121.104 123.088 -1.984 RESID 11 (A): HA 4.137 4.137 4.046 0.091 RESID 11 (A): C 181.388 181.388 179.612 1.776 RESID 11 (A): CA 54.994 54.994 55.226 -0.232 RESID 11 (A): CB 18.781 18.781 18.261 0.520 RESID 11 (A): H 8.033 8.033 8.329 -0.296 RESID 12 (K): N 119.390 119.390 118.058 1.332 RESID 12 (K): HA 3.668 3.668 3.901 -0.233 RESID 12 (K): C 177.426 177.426 178.810 -1.384 RESID 12 (K): CA 60.574 60.574 60.192 0.382 RESID 12 (K): CB 33.249 33.249 32.314 0.935 RESID 12 (K): H 8.255 8.255 8.426 -0.171 RESID 13 (E): N 117.859 117.859 119.626 -1.767 RESID 13 (E): HA 3.899 3.899 4.019 -0.120 RESID 13 (E): C 180.314 180.314 178.833 1.481 RESID 13 (E): CA 59.735 59.735 59.198 0.537 RESID 13 (E): CB 29.326 29.326 29.611 -0.285 RESID 13 (E): H 8.014 8.014 7.624 0.390 RESID 14 (K): N 119.181 119.181 118.833 0.348 RESID 14 (K): HA 4.051 4.051 4.085 -0.034 RESID 14 (K): C 179.196 179.196 178.754 0.442 RESID 14 (K): CA 59.052 59.052 59.073 -0.021 RESID 14 (K): CB 32.267 32.267 32.502 -0.235 RESID 14 (K): H 8.445 8.445 8.176 0.269 RESID 15 (A): N 122.007 122.007 121.546 0.461 RESID 15 (A): HA 4.057 4.057 4.015 0.042 RESID 15 (A): CA 55.228 55.228 54.982 0.246 RESID 15 (A): CB 18.899 18.899 18.572 0.327 RESID 15 (A): H 8.100 8.100 7.722 0.378 RESID 16 (I): N 118.275 118.275 117.757 0.518 RESID 16 (I): HA 3.468 3.468 3.622 -0.154 RESID 16 (I): C 177.743 177.743 177.368 0.375 RESID 16 (I): CA 65.811 65.811 61.378 4.433 RESID 16 (I): CB 37.453 37.453 35.568 1.885 RESID 16 (I): H 8.271 8.271 7.385 0.886 RESID 17 (E): N 119.060 119.060 121.161 -2.101 RESID 17 (E): HA 4.003 4.003 3.799 0.204 RESID 17 (E): C 179.285 179.285 178.671 0.614 RESID 17 (E): CA 59.647 59.647 60.269 -0.622 RESID 17 (E): CB 29.316 29.316 29.164 0.152 RESID 17 (E): H 7.811 7.811 7.790 0.021 RESID 18 (E): N 120.130 120.130 118.629 1.501 RESID 18 (E): HA 3.945 3.945 4.028 -0.083 RESID 18 (E): C 180.066 180.066 179.220 0.846 RESID 18 (E): CA 59.447 59.447 58.922 0.524 RESID 18 (E): CB 29.329 29.329 29.395 -0.066 RESID 18 (E): H 8.175 8.175 7.691 0.484 RESID 19 (L): N 121.175 121.175 120.614 0.561 RESID 19 (L): HA 4.061 4.061 4.071 -0.010 RESID 19 (L): C 179.299 179.299 178.697 0.602 RESID 19 (L): CA 58.931 58.931 57.818 1.113 RESID 19 (L): CB 40.881 40.881 41.437 -0.556 RESID 19 (L): H 8.465 8.465 7.834 0.631 RESID 20 (K): N 119.785 119.785 119.644 0.141 RESID 20 (K): HA 4.293 4.293 4.110 0.183 RESID 20 (K): C 182.165 182.165 179.315 2.850 RESID 20 (K): CA 60.442 60.442 59.382 1.060 RESID 20 (K): CB 32.647 32.647 32.286 0.361 RESID 20 (K): H 8.623 8.623 8.304 0.319 RESID 21 (K): N 121.670 121.670 118.319 3.351 RESID 21 (K): HA 4.038 4.038 4.138 -0.100 RESID 21 (K): C 177.897 177.897 178.291 -0.394 RESID 21 (K): CA 59.163 59.163 58.487 0.676 RESID 21 (K): CB 32.376 32.376 32.379 -0.003 RESID 21 (K): H 8.325 8.325 7.781 0.544 RESID 22 (A): N 120.279 120.279 119.316 0.963 RESID 22 (A): HA 4.449 4.449 4.450 -0.001 RESID 22 (A): C 177.359 177.359 177.513 -0.154 RESID 22 (A): CA 52.298 52.298 52.237 0.061 RESID 22 (A): CB 19.367 19.367 18.974 0.393 RESID 22 (A): H 7.529 7.529 7.719 -0.190 RESID 23 (G): N 106.391 106.391 106.252 0.139 RESID 23 (G): C 174.274 174.274 174.457 -0.183 RESID 23 (G): CA 45.309 45.309 44.891 0.418 RESID 23 (G): H 7.906 7.906 7.495 0.411 RESID 24 (I): N 123.587 123.587 123.868 -0.281 RESID 24 (I): HA 4.144 4.144 4.231 -0.087 RESID 24 (I): C 175.473 175.473 175.925 -0.452 RESID 24 (I): CA 60.663 60.663 60.697 -0.034 RESID 24 (I): CB 36.812 36.812 37.448 -0.636 RESID 24 (I): H 8.186 8.186 8.362 -0.176 RESID 25 (T): N 114.456 114.456 117.222 -2.766 RESID 25 (T): HA 4.684 4.684 4.434 0.250 RESID 25 (T): C 175.454 175.454 174.104 1.350 RESID 25 (T): CA 60.572 60.572 61.020 -0.448 RESID 25 (T): CB 69.985 69.985 69.194 0.791 RESID 25 (T): H 8.232 8.232 8.480 -0.248 RESID 26 (S): N 116.146 116.146 117.108 -0.962 RESID 26 (S): HA 4.343 4.343 4.378 -0.035 RESID 26 (S): CA 57.276 57.276 57.021 0.255 RESID 26 (S): CB 63.498 63.498 63.358 0.140 RESID 26 (S): H 6.770 6.770 7.566 -0.796 RESID 27 (D): N 128.128 128.128 130.097 -1.969 RESID 27 (D): HA 4.237 4.237 4.238 -0.001 RESID 27 (D): C 177.390 177.390 177.667 -0.277 RESID 27 (D): CA 56.869 56.869 56.432 0.437 RESID 27 (D): CB 40.508 40.508 40.624 -0.116 RESID 27 (D): H 8.653 8.653 8.363 0.290 RESID 28 (Y): N 119.704 119.704 121.179 -1.475 RESID 28 (Y): HA 4.131 4.131 4.003 0.128 RESID 28 (Y): C 177.359 177.359 177.400 -0.041 RESID 28 (Y): CA 60.799 60.799 61.786 -0.987 RESID 28 (Y): CB 38.514 38.514 38.161 0.353 RESID 28 (Y): H 7.921 7.921 7.679 0.242 RESID 29 (Y): N 116.357 116.357 115.888 0.469 RESID 29 (Y): HA 4.144 4.144 4.125 0.019 RESID 29 (Y): C 177.875 177.875 178.361 -0.486 RESID 29 (Y): CA 60.010 60.010 60.980 -0.970 RESID 29 (Y): CB 37.657 37.657 38.214 -0.557 RESID 29 (Y): H 7.187 7.187 7.630 -0.443 RESID 30 (F): N 118.689 118.689 117.057 1.632 RESID 30 (F): HA 4.383 4.383 4.264 0.119 RESID 30 (F): CA 58.384 58.384 58.512 -0.128 RESID 30 (F): CB 36.284 36.284 38.050 -1.766 RESID 30 (F): H 7.532 7.532 7.969 -0.437 RESID 31 (D): N 119.338 119.338 119.283 0.055 RESID 31 (D): HA 4.449 4.449 4.451 -0.002 RESID 31 (D): C 178.161 178.161 178.269 -0.108 RESID 31 (D): CA 57.220 57.220 56.956 0.264 RESID 31 (D): CB 40.960 40.960 40.958 0.002 RESID 31 (D): H 8.374 8.374 7.829 0.545 RESID 32 (L): N 117.964 117.964 119.340 -1.376 RESID 32 (L): HA 3.839 3.839 4.008 -0.169 RESID 32 (L): C 180.053 180.053 178.833 1.220 RESID 32 (L): CA 57.689 57.689 57.775 -0.086 RESID 32 (L): CB 41.975 41.975 42.022 -0.047 RESID 32 (L): H 7.360 7.360 7.212 0.148 RESID 33 (I): N 118.484 118.484 112.914 5.570 RESID 33 (I): HA 3.610 3.610 3.807 -0.197 RESID 33 (I): C 177.928 177.928 176.484 1.444 RESID 33 (I): CA 63.626 63.626 63.462 0.164 RESID 33 (I): CB 36.505 36.505 37.679 -1.174 RESID 33 (I): H 7.672 7.672 7.405 0.267 RESID 34 (N): N 115.618 115.618 117.420 -1.802 RESID 34 (N): HA 4.510 4.510 4.513 -0.003 RESID 34 (N): C 178.105 178.105 176.786 1.319 RESID 34 (N): CA 55.744 55.744 54.788 0.956 RESID 34 (N): CB 38.580 38.580 38.610 -0.030 RESID 34 (N): H 8.278 8.278 7.956 0.322 RESID 35 (K): N 119.231 119.231 121.238 -2.007 RESID 35 (K): HA 4.277 4.277 4.130 0.147 RESID 35 (K): C 177.052 177.052 176.858 0.194 RESID 35 (K): CA 60.033 60.033 58.113 1.920 RESID 35 (K): CB 33.430 33.430 32.606 0.824 RESID 35 (K): H 7.795 7.795 7.453 0.342 RESID 36 (A): N 124.933 124.933 121.758 3.175 RESID 36 (A): HA 4.244 4.244 4.257 -0.013 RESID 36 (A): C 177.894 177.894 176.863 1.031 RESID 36 (A): CA 53.353 53.353 52.059 1.294 RESID 36 (A): CB 19.485 19.485 17.334 2.151 RESID 36 (A): H 7.423 7.423 7.539 -0.116 RESID 37 (K): N 116.504 116.504 121.475 -4.971 RESID 37 (K): HA 4.409 4.409 4.059 0.350 RESID 37 (K): C 176.488 176.488 175.841 0.647 RESID 37 (K): CA 56.823 56.823 57.557 -0.734 RESID 37 (K): CB 35.138 35.138 32.682 2.456 RESID 37 (K): H 8.629 8.629 8.094 0.535 RESID 38 (T): N 105.486 105.486 106.715 -1.229 RESID 38 (T): HA 4.833 4.833 4.469 0.364 RESID 38 (T): CA 58.158 58.158 60.029 -1.871 RESID 38 (T): CB 73.152 73.152 71.573 1.579 RESID 38 (T): H 7.383 7.383 7.260 0.123 RESID 39 (V): N 123.989 123.989 122.894 1.095 RESID 39 (V): HA 3.243 3.243 3.620 -0.377 RESID 39 (V): C 177.557 177.557 177.949 -0.392 RESID 39 (V): CA 67.185 67.185 66.534 0.651 RESID 39 (V): CB 31.856 31.856 31.942 -0.086 RESID 39 (V): H 9.111 9.111 8.758 0.353 RESID 40 (E): N 118.944 118.944 119.408 -0.464 RESID 40 (E): HA 4.051 4.051 4.089 -0.038 RESID 40 (E): C 179.673 179.673 179.049 0.624 RESID 40 (E): CA 60.190 60.190 59.488 0.702 RESID 40 (E): CB 28.457 28.457 29.104 -0.647 RESID 40 (E): H 9.090 9.090 8.900 0.190 RESID 41 (G): N 110.034 110.034 108.556 1.478 RESID 41 (G): CA 46.673 46.673 47.105 -0.432 RESID 41 (G): H 8.397 8.397 8.028 0.369 RESID 42 (V): N 123.405 123.405 121.679 1.726 RESID 42 (V): HA 3.376 3.376 3.527 -0.151 RESID 42 (V): CA 67.065 67.065 66.648 0.417 RESID 42 (V): CB 31.555 31.555 31.665 -0.110 RESID 42 (V): H 8.066 8.066 7.540 0.526 RESID 43 (N): N 117.009 117.009 117.603 -0.594 RESID 43 (N): HA 4.330 4.330 4.394 -0.064 RESID 43 (N): CA 55.931 55.931 56.102 -0.171 RESID 43 (N): CB 38.587 38.587 38.371 0.216 RESID 43 (N): H 8.096 8.096 7.796 0.300 RESID 44 (A): N 122.044 122.044 122.971 -0.927 RESID 44 (A): HA 4.210 4.210 4.085 0.125 RESID 44 (A): C 181.094 181.094 179.811 1.283 RESID 44 (A): CA 54.877 54.877 54.916 -0.039 RESID 44 (A): CB 18.430 18.430 18.437 -0.007 RESID 44 (A): H 8.256 8.256 8.076 0.180 RESID 45 (L): N 120.165 120.165 118.631 1.534 RESID 45 (L): HA 4.144 4.144 3.913 0.231 RESID 45 (L): C 178.439 178.439 179.458 -1.019 RESID 45 (L): CA 57.338 57.338 57.841 -0.503 RESID 45 (L): CB 42.923 42.923 41.705 1.218 RESID 45 (L): H 7.731 7.731 8.568 -0.837 RESID 46 (K): N 119.132 119.132 118.985 0.147 RESID 46 (K): HA 3.707 3.707 3.865 -0.158 RESID 46 (K): C 177.322 177.322 178.155 -0.833 RESID 46 (K): CA 60.539 60.539 59.421 1.118 RESID 46 (K): CB 31.289 31.289 32.113 -0.824 RESID 46 (K): H 8.391 8.391 7.813 0.578 RESID 47 (D): N 117.066 117.066 119.293 -2.227 RESID 47 (D): HA 4.343 4.343 4.307 0.036 RESID 47 (D): C 178.602 178.602 178.257 0.345 RESID 47 (D): CA 57.309 57.309 57.586 -0.277 RESID 47 (D): CB 40.374 40.374 40.675 -0.301 RESID 47 (D): H 7.945 7.945 8.087 -0.142 RESID 48 (E): N 119.390 119.390 118.721 0.669 RESID 48 (E): HA 3.998 3.998 4.034 -0.036 RESID 48 (E): C 179.248 179.248 179.136 0.112 RESID 48 (E): CA 59.478 59.478 58.981 0.497 RESID 48 (E): CB 29.395 29.395 29.627 -0.232 RESID 48 (E): H 7.714 7.714 7.692 0.022 RESID 49 (I): N 120.241 120.241 119.013 1.228 RESID 49 (I): HA 3.548 3.548 3.799 -0.251 RESID 49 (I): C 177.903 177.903 178.060 -0.157 RESID 49 (I): CA 64.421 64.421 62.583 1.839 RESID 49 (I): CB 38.417 38.417 37.422 0.995 RESID 49 (I): H 8.255 8.255 7.878 0.377 RESID 50 (L): N 117.521 117.521 120.332 -2.811 RESID 50 (L): HA 4.051 4.051 4.157 -0.106 RESID 50 (L): CA 56.196 56.196 57.344 -1.148 RESID 50 (L): CB 41.975 41.975 42.382 -0.407 RESID 50 (L): H 7.948 7.948 8.353 -0.405 RESID 51 (K): N 118.313 118.313 117.636 0.677 RESID 51 (K): HA 4.250 4.250 4.184 0.066 RESID 51 (K): CB 32.727 32.727 32.886 -0.159 RESID 51 (K): H 7.400 7.400 7.851 -0.451 N HA C CA CB H RESID 3 (I): 2.050 0.667 -0.490 -3.101 0.738 0.424 RESID 4 (D): 1.768 0.114 -0.484 -1.229 1.227 -0.473 RESID 5 (E): 0.649 -0.023 -0.177 -0.017 -0.105 0.475 RESID 6 (W): 1.961 -0.033 -1.065 1.131 -0.099 0.023 RESID 7 (L): -0.405 -0.108 0.728 -0.185 0.408 -0.106 RESID 8 (L): 0.846 0.020 -0.985 -0.316 0.482 -0.488 RESID 9 (K): 0.845 0.049 0.361 -0.560 0.054 -0.679 RESID 10 (E): 0.065 -0.219 -0.311 0.045 0.025 0.291 RESID 11 (A): -1.984 0.091 1.776 -0.232 0.520 -0.296 RESID 12 (K): 1.332 -0.233 -1.384 0.382 0.935 -0.171 RESID 13 (E): -1.767 -0.120 1.481 0.537 -0.285 0.390 RESID 14 (K): 0.348 -0.034 0.442 -0.021 -0.235 0.269 RESID 15 (A): 0.461 0.042 ----- 0.246 0.327 0.378 RESID 16 (I): 0.518 -0.154 0.375 4.433 1.885 0.886 RESID 17 (E): -2.101 0.204 0.614 -0.622 0.152 0.021 RESID 18 (E): 1.501 -0.083 0.846 0.524 -0.066 0.484 RESID 19 (L): 0.561 -0.010 0.602 1.113 -0.556 0.631 RESID 20 (K): 0.141 0.183 2.850 1.060 0.361 0.319 RESID 21 (K): 3.351 -0.100 -0.394 0.676 -0.003 0.544 RESID 22 (A): 0.963 -0.001 -0.154 0.061 0.393 -0.190 RESID 23 (G): 0.139 ----- -0.183 0.418 ----- 0.411 RESID 24 (I): -0.281 -0.087 -0.452 -0.034 -0.636 -0.176 RESID 25 (T): -2.766 0.250 1.350 -0.448 0.791 -0.248 RESID 26 (S): -0.962 -0.035 ----- 0.255 0.140 -0.796 RESID 27 (D): -1.969 -0.001 -0.277 0.437 -0.116 0.290 RESID 28 (Y): -1.475 0.128 -0.041 -0.987 0.353 0.242 RESID 29 (Y): 0.469 0.019 -0.486 -0.970 -0.557 -0.443 RESID 30 (F): 1.632 0.119 ----- -0.128 -1.766 -0.437 RESID 31 (D): 0.055 -0.002 -0.108 0.264 0.002 0.545 RESID 32 (L): -1.376 -0.169 1.220 -0.086 -0.047 0.148 RESID 33 (I): 5.570 -0.197 1.444 0.164 -1.174 0.267 RESID 34 (N): -1.802 -0.003 1.319 0.956 -0.030 0.322 RESID 35 (K): -2.007 0.147 0.194 1.920 0.824 0.342 RESID 36 (A): 3.175 -0.013 1.031 1.294 2.151 -0.116 RESID 37 (K): -4.971 0.350 0.647 -0.734 2.456 0.535 RESID 38 (T): -1.229 0.364 ----- -1.871 1.579 0.123 RESID 39 (V): 1.095 -0.377 -0.392 0.651 -0.086 0.353 RESID 40 (E): -0.464 -0.038 0.624 0.702 -0.647 0.190 RESID 41 (G): 1.478 ----- ----- -0.432 ----- 0.369 RESID 42 (V): 1.726 -0.151 ----- 0.417 -0.110 0.526 RESID 43 (N): -0.594 -0.064 ----- -0.171 0.216 0.300 RESID 44 (A): -0.927 0.125 1.283 -0.039 -0.007 0.180 RESID 45 (L): 1.534 0.231 -1.019 -0.503 1.218 -0.837 RESID 46 (K): 0.147 -0.158 -0.833 1.118 -0.824 0.578 RESID 47 (D): -2.227 0.036 0.345 -0.277 -0.301 -0.142 RESID 48 (E): 0.669 -0.036 0.112 0.497 -0.232 0.022 RESID 49 (I): 1.228 -0.251 -0.157 1.839 0.995 0.377 RESID 50 (L): -2.811 -0.106 ----- -1.148 -0.407 -0.405 RESID 51 (K): 0.677 0.066 ----- ----- -0.159 -0.451 DATA CS_STAT_INFO N RMS: 1.815 ppm Count: 49 Average Difference: -0.099 +/- 1.831 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 52 Average Difference: -0.040 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 41 Average Difference: -0.273 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 49 Average Difference: -0.203 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 0.822 ppm Count: 48 Average Difference: -0.188 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 49 Average Difference: -0.098 +/- 0.406 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.119 0.616 RESID 2 (T): C 176.150 176.150 174.725 1.425 RESID 2 (T): CA 62.455 62.455 59.627 2.828 RESID 2 (T): CB 69.870 69.870 70.648 -0.778 RESID 3 (I): N 122.054 122.054 119.983 2.071 RESID 3 (I): HA 4.210 4.210 3.492 0.718 RESID 3 (I): C 176.550 176.550 177.039 -0.489 RESID 3 (I): CA 62.377 62.377 65.464 -3.087 RESID 3 (I): CB 38.146 38.146 37.393 0.753 RESID 3 (I): H 8.568 8.568 8.129 0.439 RESID 4 (D): N 121.413 121.413 119.615 1.798 RESID 4 (D): HA 4.498 4.498 4.385 0.113 RESID 4 (D): C 178.421 178.421 178.908 -0.487 RESID 4 (D): CA 56.392 56.392 57.602 -1.210 RESID 4 (D): CB 40.970 40.970 39.743 1.227 RESID 4 (D): H 7.958 7.958 8.433 -0.475 RESID 5 (E): N 121.266 121.266 120.635 0.631 RESID 5 (E): HA 4.084 4.084 4.105 -0.021 RESID 5 (E): C 179.016 179.016 179.172 -0.156 RESID 5 (E): CA 59.126 59.126 59.164 -0.038 RESID 5 (E): CB 29.395 29.395 29.505 -0.109 RESID 5 (E): H 8.258 8.258 7.781 0.477 RESID 6 (W): N 122.457 122.457 120.517 1.940 RESID 6 (W): HA 4.424 4.424 4.448 -0.024 RESID 6 (W): C 177.897 177.897 178.994 -1.097 RESID 6 (W): CA 60.483 60.483 59.414 1.069 RESID 6 (W): CB 28.848 28.848 28.938 -0.090 RESID 6 (W): H 8.140 8.140 8.114 0.026 RESID 7 (L): N 119.589 119.589 119.865 -0.276 RESID 7 (L): HA 3.919 3.919 4.039 -0.120 RESID 7 (L): C 180.322 180.322 179.596 0.726 RESID 7 (L): CA 57.716 57.716 57.875 -0.159 RESID 7 (L): CB 41.975 41.975 41.587 0.388 RESID 7 (L): H 8.324 8.324 8.368 -0.044 RESID 8 (L): N 120.798 120.798 119.962 0.836 RESID 8 (L): HA 4.025 4.025 4.006 0.019 RESID 8 (L): C 177.359 177.359 178.343 -0.984 RESID 8 (L): CA 57.689 57.689 57.949 -0.260 RESID 8 (L): CB 41.868 41.868 41.402 0.466 RESID 8 (L): H 7.833 7.833 8.377 -0.544 RESID 9 (K): N 120.269 120.269 119.523 0.746 RESID 9 (K): HA 3.906 3.906 3.858 0.048 RESID 9 (K): C 179.263 179.263 178.837 0.426 RESID 9 (K): CA 59.681 59.681 60.266 -0.585 RESID 9 (K): CB 32.402 32.402 32.325 0.076 RESID 9 (K): H 7.761 7.761 8.544 -0.783 RESID 10 (E): N 118.857 118.857 118.686 0.171 RESID 10 (E): HA 3.917 3.917 4.131 -0.214 RESID 10 (E): C 178.431 178.431 178.792 -0.361 RESID 10 (E): CA 59.096 59.096 59.058 0.038 RESID 10 (E): CB 29.673 29.673 29.652 0.021 RESID 10 (E): H 8.185 8.185 7.800 0.385 RESID 11 (A): N 121.104 121.104 122.985 -1.881 RESID 11 (A): HA 4.137 4.137 4.044 0.093 RESID 11 (A): C 181.388 181.388 179.620 1.768 RESID 11 (A): CA 54.994 54.994 55.201 -0.207 RESID 11 (A): CB 18.781 18.781 18.264 0.517 RESID 11 (A): H 8.033 8.033 8.258 -0.225 RESID 12 (K): N 119.390 119.390 118.515 0.875 RESID 12 (K): HA 3.668 3.668 3.939 -0.271 RESID 12 (K): C 177.426 177.426 179.230 -1.804 RESID 12 (K): CA 60.574 60.574 59.886 0.688 RESID 12 (K): CB 33.249 33.249 32.372 0.877 RESID 12 (K): H 8.255 8.255 8.387 -0.132 RESID 13 (E): N 117.859 117.859 118.797 -0.938 RESID 13 (E): HA 3.899 3.899 3.977 -0.078 RESID 13 (E): C 180.314 180.314 178.831 1.483 RESID 13 (E): CA 59.735 59.735 59.225 0.510 RESID 13 (E): CB 29.326 29.326 29.652 -0.326 RESID 13 (E): H 8.014 8.014 7.645 0.369 RESID 14 (K): N 119.181 119.181 118.961 0.220 RESID 14 (K): HA 4.051 4.051 4.047 0.004 RESID 14 (K): C 179.196 179.196 178.797 0.399 RESID 14 (K): CA 59.052 59.052 58.908 0.144 RESID 14 (K): CB 32.267 32.267 32.451 -0.184 RESID 14 (K): H 8.445 8.445 8.161 0.284 RESID 15 (A): N 122.007 122.007 121.297 0.710 RESID 15 (A): HA 4.057 4.057 4.021 0.036 RESID 15 (A): CA 55.228 55.228 54.914 0.314 RESID 15 (A): CB 18.899 18.899 18.575 0.324 RESID 15 (A): H 8.100 8.100 7.499 0.601 RESID 16 (I): N 118.275 118.275 116.576 1.699 RESID 16 (I): HA 3.468 3.468 3.699 -0.231 RESID 16 (I): C 177.743 177.743 177.588 0.155 RESID 16 (I): CA 65.811 65.811 61.599 4.212 RESID 16 (I): CB 37.453 37.453 36.086 1.367 RESID 16 (I): H 8.271 8.271 7.522 0.749 RESID 17 (E): N 119.060 119.060 119.884 -0.824 RESID 17 (E): HA 4.003 4.003 3.903 0.100 RESID 17 (E): C 179.285 179.285 179.276 0.009 RESID 17 (E): CA 59.647 59.647 59.783 -0.136 RESID 17 (E): CB 29.316 29.316 28.634 0.681 RESID 17 (E): H 7.811 7.811 7.949 -0.138 RESID 18 (E): N 120.130 120.130 118.522 1.608 RESID 18 (E): HA 3.945 3.945 4.112 -0.167 RESID 18 (E): C 180.066 180.066 179.112 0.954 RESID 18 (E): CA 59.447 59.447 58.547 0.900 RESID 18 (E): CB 29.329 29.329 29.062 0.267 RESID 18 (E): H 8.175 8.175 7.683 0.492 RESID 19 (L): N 121.175 121.175 120.794 0.381 RESID 19 (L): HA 4.061 4.061 4.071 -0.010 RESID 19 (L): C 179.299 179.299 178.722 0.577 RESID 19 (L): CA 58.931 58.931 57.645 1.286 RESID 19 (L): CB 40.881 40.881 41.279 -0.398 RESID 19 (L): H 8.465 8.465 8.003 0.462 RESID 20 (K): N 119.785 119.785 119.704 0.081 RESID 20 (K): HA 4.293 4.293 4.080 0.213 RESID 20 (K): C 182.165 182.165 179.245 2.920 RESID 20 (K): CA 60.442 60.442 59.441 1.001 RESID 20 (K): CB 32.647 32.647 32.235 0.412 RESID 20 (K): H 8.623 8.623 8.162 0.461 RESID 21 (K): N 121.670 121.670 118.546 3.124 RESID 21 (K): HA 4.038 4.038 4.117 -0.079 RESID 21 (K): C 177.897 177.897 178.340 -0.443 RESID 21 (K): CA 59.163 59.163 58.576 0.587 RESID 21 (K): CB 32.376 32.376 32.343 0.033 RESID 21 (K): H 8.325 8.325 7.751 0.574 RESID 22 (A): N 120.279 120.279 119.097 1.182 RESID 22 (A): HA 4.449 4.449 4.456 -0.007 RESID 22 (A): C 177.359 177.359 177.514 -0.155 RESID 22 (A): CA 52.298 52.298 52.166 0.132 RESID 22 (A): CB 19.367 19.367 19.010 0.357 RESID 22 (A): H 7.529 7.529 7.686 -0.157 RESID 23 (G): N 106.391 106.391 106.583 -0.192 RESID 23 (G): C 174.274 174.274 174.539 -0.265 RESID 23 (G): CA 45.309 45.309 44.949 0.360 RESID 23 (G): H 7.906 7.906 7.503 0.403 RESID 24 (I): N 123.587 123.587 123.432 0.155 RESID 24 (I): HA 4.144 4.144 4.173 -0.029 RESID 24 (I): C 175.473 175.473 176.299 -0.826 RESID 24 (I): CA 60.663 60.663 60.993 -0.330 RESID 24 (I): CB 36.812 36.812 37.456 -0.644 RESID 24 (I): H 8.186 8.186 8.343 -0.157 RESID 25 (T): N 114.456 114.456 117.602 -3.146 RESID 25 (T): HA 4.684 4.684 4.401 0.283 RESID 25 (T): C 175.454 175.454 174.427 1.027 RESID 25 (T): CA 60.572 60.572 61.379 -0.807 RESID 25 (T): CB 69.985 69.985 69.333 0.652 RESID 25 (T): H 8.232 8.232 8.379 -0.147 RESID 26 (S): N 116.146 116.146 117.284 -1.138 RESID 26 (S): HA 4.343 4.343 4.343 -0.000 RESID 26 (S): CA 57.276 57.276 57.445 -0.169 RESID 26 (S): CB 63.498 63.498 63.357 0.141 RESID 26 (S): H 6.770 6.770 7.631 -0.861 RESID 27 (D): N 128.128 128.128 129.796 -1.668 RESID 27 (D): HA 4.237 4.237 4.191 0.046 RESID 27 (D): C 177.390 177.390 177.390 0.000 RESID 27 (D): CA 56.869 56.869 55.870 0.999 RESID 27 (D): CB 40.508 40.508 40.672 -0.164 RESID 27 (D): H 8.653 8.653 8.460 0.193 RESID 28 (Y): N 119.704 119.704 121.423 -1.719 RESID 28 (Y): HA 4.131 4.131 4.011 0.120 RESID 28 (Y): C 177.359 177.359 177.270 0.089 RESID 28 (Y): CA 60.799 60.799 61.609 -0.810 RESID 28 (Y): CB 38.514 38.514 38.032 0.482 RESID 28 (Y): H 7.921 7.921 7.667 0.254 RESID 29 (Y): N 116.357 116.357 115.619 0.738 RESID 29 (Y): HA 4.144 4.144 4.123 0.021 RESID 29 (Y): C 177.875 177.875 178.314 -0.439 RESID 29 (Y): CA 60.010 60.010 61.059 -1.049 RESID 29 (Y): CB 37.657 37.657 38.156 -0.499 RESID 29 (Y): H 7.187 7.187 7.528 -0.341 RESID 30 (F): N 118.689 118.689 117.519 1.170 RESID 30 (F): HA 4.383 4.383 4.233 0.150 RESID 30 (F): CA 58.384 58.384 58.528 -0.144 RESID 30 (F): CB 36.284 36.284 37.846 -1.562 RESID 30 (F): H 7.532 7.532 7.636 -0.104 RESID 31 (D): N 119.338 119.338 119.393 -0.055 RESID 31 (D): HA 4.449 4.449 4.465 -0.016 RESID 31 (D): C 178.161 178.161 178.319 -0.158 RESID 31 (D): CA 57.220 57.220 57.236 -0.016 RESID 31 (D): CB 40.960 40.960 40.228 0.732 RESID 31 (D): H 8.374 8.374 8.000 0.374 RESID 32 (L): N 117.964 117.964 119.531 -1.567 RESID 32 (L): HA 3.839 3.839 4.035 -0.196 RESID 32 (L): C 180.053 180.053 178.957 1.096 RESID 32 (L): CA 57.689 57.689 57.775 -0.086 RESID 32 (L): CB 41.975 41.975 41.904 0.071 RESID 32 (L): H 7.360 7.360 7.204 0.156 RESID 33 (I): N 118.484 118.484 112.774 5.710 RESID 33 (I): HA 3.610 3.610 3.830 -0.220 RESID 33 (I): C 177.928 177.928 176.407 1.521 RESID 33 (I): CA 63.626 63.626 63.563 0.063 RESID 33 (I): CB 36.505 36.505 37.730 -1.225 RESID 33 (I): H 7.672 7.672 7.412 0.260 RESID 34 (N): N 115.618 115.618 117.385 -1.767 RESID 34 (N): HA 4.510 4.510 4.543 -0.033 RESID 34 (N): C 178.105 178.105 176.906 1.199 RESID 34 (N): CA 55.744 55.744 54.772 0.972 RESID 34 (N): CB 38.580 38.580 38.648 -0.068 RESID 34 (N): H 8.278 8.278 7.831 0.447 RESID 35 (K): N 119.231 119.231 119.951 -0.720 RESID 35 (K): HA 4.277 4.277 4.129 0.148 RESID 35 (K): C 177.052 177.052 177.251 -0.199 RESID 35 (K): CA 60.033 60.033 57.885 2.148 RESID 35 (K): CB 33.430 33.430 32.349 1.081 RESID 35 (K): H 7.795 7.795 7.882 -0.087 RESID 36 (A): N 124.933 124.933 121.995 2.938 RESID 36 (A): HA 4.244 4.244 4.248 -0.004 RESID 36 (A): C 177.894 177.894 176.825 1.069 RESID 36 (A): CA 53.353 53.353 51.877 1.476 RESID 36 (A): CB 19.485 19.485 17.262 2.223 RESID 36 (A): H 7.423 7.423 7.535 -0.112 RESID 37 (K): N 116.504 116.504 121.500 -4.996 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.864 0.624 RESID 37 (K): CA 56.823 56.823 57.597 -0.774 RESID 37 (K): CB 35.138 35.138 32.682 2.456 RESID 37 (K): H 8.629 8.629 8.037 0.592 RESID 38 (T): N 105.486 105.486 106.724 -1.238 RESID 38 (T): HA 4.833 4.833 4.471 0.362 RESID 38 (T): CA 58.158 58.158 60.006 -1.848 RESID 38 (T): CB 73.152 73.152 71.624 1.528 RESID 38 (T): H 7.383 7.383 7.265 0.118 RESID 39 (V): N 123.989 123.989 122.792 1.197 RESID 39 (V): HA 3.243 3.243 3.624 -0.381 RESID 39 (V): C 177.557 177.557 177.946 -0.389 RESID 39 (V): CA 67.185 67.185 66.502 0.683 RESID 39 (V): CB 31.856 31.856 31.950 -0.094 RESID 39 (V): H 9.111 9.111 8.742 0.369 RESID 40 (E): N 118.944 118.944 119.346 -0.402 RESID 40 (E): HA 4.051 4.051 4.090 -0.039 RESID 40 (E): C 179.673 179.673 179.036 0.637 RESID 40 (E): CA 60.190 60.190 59.433 0.757 RESID 40 (E): CB 28.457 28.457 29.106 -0.649 RESID 40 (E): H 9.090 9.090 8.894 0.196 RESID 41 (G): N 110.034 110.034 108.545 1.489 RESID 41 (G): CA 46.673 46.673 47.094 -0.421 RESID 41 (G): H 8.397 8.397 7.915 0.482 RESID 42 (V): N 123.405 123.405 121.697 1.708 RESID 42 (V): HA 3.376 3.376 3.526 -0.150 RESID 42 (V): CA 67.065 67.065 66.627 0.438 RESID 42 (V): CB 31.555 31.555 31.659 -0.104 RESID 42 (V): H 8.066 8.066 7.539 0.527 RESID 43 (N): N 117.009 117.009 117.545 -0.536 RESID 43 (N): HA 4.330 4.330 4.402 -0.072 RESID 43 (N): CA 55.931 55.931 56.084 -0.153 RESID 43 (N): CB 38.587 38.587 38.371 0.216 RESID 43 (N): H 8.096 8.096 7.687 0.409 RESID 44 (A): N 122.044 122.044 122.987 -0.943 RESID 44 (A): HA 4.210 4.210 4.087 0.123 RESID 44 (A): C 181.094 181.094 179.812 1.282 RESID 44 (A): CA 54.877 54.877 54.926 -0.049 RESID 44 (A): CB 18.430 18.430 18.447 -0.017 RESID 44 (A): H 8.256 8.256 8.042 0.214 RESID 45 (L): N 120.165 120.165 118.597 1.568 RESID 45 (L): HA 4.144 4.144 3.918 0.226 RESID 45 (L): C 178.439 178.439 179.455 -1.016 RESID 45 (L): CA 57.338 57.338 57.846 -0.508 RESID 45 (L): CB 42.923 42.923 41.698 1.225 RESID 45 (L): H 7.731 7.731 8.583 -0.852 RESID 46 (K): N 119.132 119.132 119.035 0.097 RESID 46 (K): HA 3.707 3.707 3.862 -0.155 RESID 46 (K): C 177.322 177.322 178.154 -0.832 RESID 46 (K): CA 60.539 60.539 59.438 1.101 RESID 46 (K): CB 31.289 31.289 32.098 -0.809 RESID 46 (K): H 8.391 8.391 7.727 0.664 RESID 47 (D): N 117.066 117.066 119.241 -2.175 RESID 47 (D): HA 4.343 4.343 4.307 0.036 RESID 47 (D): C 178.602 178.602 178.257 0.345 RESID 47 (D): CA 57.309 57.309 57.584 -0.275 RESID 47 (D): CB 40.374 40.374 40.675 -0.301 RESID 47 (D): H 7.945 7.945 8.086 -0.141 RESID 48 (E): N 119.390 119.390 118.745 0.645 RESID 48 (E): HA 3.998 3.998 4.035 -0.037 RESID 48 (E): C 179.248 179.248 179.142 0.106 RESID 48 (E): CA 59.478 59.478 59.004 0.474 RESID 48 (E): CB 29.395 29.395 29.629 -0.234 RESID 48 (E): H 7.714 7.714 7.697 0.017 RESID 49 (I): N 120.241 120.241 118.998 1.243 RESID 49 (I): HA 3.548 3.548 3.796 -0.248 RESID 49 (I): C 177.903 177.903 178.073 -0.170 RESID 49 (I): CA 64.421 64.421 62.546 1.875 RESID 49 (I): CB 38.417 38.417 37.380 1.037 RESID 49 (I): H 8.255 8.255 7.874 0.381 RESID 50 (L): N 117.521 117.521 120.395 -2.874 RESID 50 (L): HA 4.051 4.051 4.151 -0.100 RESID 50 (L): CA 56.196 56.196 57.383 -1.187 RESID 50 (L): CB 41.975 41.975 42.369 -0.394 RESID 50 (L): H 7.948 7.948 8.351 -0.403 RESID 51 (K): N 118.313 118.313 117.672 0.641 RESID 51 (K): HA 4.250 4.250 4.180 0.070 RESID 51 (K): CB 32.727 32.727 32.881 -0.154 RESID 51 (K): H 7.400 7.400 7.880 -0.480 N HA C CA CB H RESID 3 (I): 2.071 0.718 -0.489 -3.087 0.753 0.439 RESID 4 (D): 1.798 0.113 -0.487 -1.210 1.227 -0.475 RESID 5 (E): 0.631 -0.021 -0.156 -0.038 -0.109 0.477 RESID 6 (W): 1.940 -0.024 -1.097 1.069 -0.090 0.026 RESID 7 (L): -0.276 -0.120 0.726 -0.159 0.388 -0.044 RESID 8 (L): 0.836 0.019 -0.984 -0.260 0.466 -0.544 RESID 9 (K): 0.746 0.048 0.426 -0.585 0.076 -0.783 RESID 10 (E): 0.171 -0.214 -0.361 0.038 0.021 0.385 RESID 11 (A): -1.881 0.093 1.768 -0.207 0.517 -0.225 RESID 12 (K): 0.875 -0.271 -1.804 0.688 0.877 -0.132 RESID 13 (E): -0.938 -0.078 1.483 0.510 -0.326 0.369 RESID 14 (K): 0.220 0.004 0.399 0.144 -0.184 0.284 RESID 15 (A): 0.710 0.036 ----- 0.314 0.324 0.601 RESID 16 (I): 1.699 -0.231 0.155 4.212 1.367 0.749 RESID 17 (E): -0.824 0.100 0.009 -0.136 0.681 -0.138 RESID 18 (E): 1.608 -0.167 0.954 0.900 0.267 0.492 RESID 19 (L): 0.381 -0.010 0.577 1.286 -0.398 0.462 RESID 20 (K): 0.081 0.213 2.920 1.001 0.412 0.461 RESID 21 (K): 3.124 -0.079 -0.443 0.587 0.033 0.574 RESID 22 (A): 1.182 -0.007 -0.155 0.132 0.357 -0.157 RESID 23 (G): -0.192 ----- -0.265 0.360 ----- 0.403 RESID 24 (I): 0.155 -0.029 -0.826 -0.330 -0.644 -0.157 RESID 25 (T): -3.146 0.283 1.027 -0.807 0.652 -0.147 RESID 26 (S): -1.138 -0.000 ----- -0.169 0.141 -0.861 RESID 27 (D): -1.668 0.046 0.000 0.999 -0.164 0.193 RESID 28 (Y): -1.719 0.120 0.089 -0.810 0.482 0.254 RESID 29 (Y): 0.738 0.021 -0.439 -1.049 -0.499 -0.341 RESID 30 (F): 1.170 0.150 ----- -0.144 -1.562 -0.104 RESID 31 (D): -0.055 -0.016 -0.158 -0.016 0.732 0.374 RESID 32 (L): -1.567 -0.196 1.096 -0.086 0.071 0.156 RESID 33 (I): 5.710 -0.220 1.521 0.063 -1.225 0.260 RESID 34 (N): -1.767 -0.033 1.199 0.972 -0.068 0.447 RESID 35 (K): -0.720 0.148 -0.199 2.148 1.081 -0.087 RESID 36 (A): 2.938 -0.004 1.069 1.476 2.223 -0.112 RESID 37 (K): -4.996 0.348 0.624 -0.774 2.456 0.592 RESID 38 (T): -1.238 0.362 ----- -1.848 1.528 0.118 RESID 39 (V): 1.197 -0.381 -0.389 0.683 -0.094 0.369 RESID 40 (E): -0.402 -0.039 0.637 0.757 -0.649 0.196 RESID 41 (G): 1.489 ----- ----- -0.421 ----- 0.482 RESID 42 (V): 1.708 -0.150 ----- 0.438 -0.104 0.527 RESID 43 (N): -0.536 -0.072 ----- -0.153 0.216 0.409 RESID 44 (A): -0.943 0.123 1.282 -0.049 -0.017 0.214 RESID 45 (L): 1.568 0.226 -1.016 -0.508 1.225 -0.852 RESID 46 (K): 0.097 -0.155 -0.832 1.101 -0.809 0.664 RESID 47 (D): -2.175 0.036 0.345 -0.275 -0.301 -0.141 RESID 48 (E): 0.645 -0.037 0.106 0.474 -0.234 0.017 RESID 49 (I): 1.243 -0.248 -0.170 1.875 1.037 0.381 RESID 50 (L): -2.874 -0.100 ----- -1.187 -0.394 -0.403 RESID 51 (K): 0.641 0.070 ----- ----- -0.154 -0.480 DATA CS_STAT_INFO N RMS: 1.777 ppm Count: 49 Average Difference: -0.170 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 52 Average Difference: -0.040 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 41 Average Difference: -0.233 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 49 Average Difference: -0.219 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 48 Average Difference: -0.225 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 49 Average Difference: -0.106 +/- 0.409 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.123 0.611 RESID 2 (T): C 176.150 176.150 174.743 1.407 RESID 2 (T): CA 62.455 62.455 59.588 2.867 RESID 2 (T): CB 69.870 69.870 70.660 -0.790 RESID 3 (I): N 122.054 122.054 119.996 2.058 RESID 3 (I): HA 4.210 4.210 3.466 0.744 RESID 3 (I): C 176.550 176.550 177.023 -0.473 RESID 3 (I): CA 62.377 62.377 65.422 -3.045 RESID 3 (I): CB 38.146 38.146 37.378 0.768 RESID 3 (I): H 8.568 8.568 8.123 0.445 RESID 4 (D): N 121.413 121.413 119.644 1.769 RESID 4 (D): HA 4.498 4.498 4.380 0.118 RESID 4 (D): C 178.421 178.421 178.903 -0.482 RESID 4 (D): CA 56.392 56.392 57.615 -1.223 RESID 4 (D): CB 40.970 40.970 39.741 1.229 RESID 4 (D): H 7.958 7.958 8.423 -0.465 RESID 5 (E): N 121.266 121.266 120.636 0.630 RESID 5 (E): HA 4.084 4.084 4.105 -0.021 RESID 5 (E): C 179.016 179.016 179.195 -0.179 RESID 5 (E): CA 59.126 59.126 59.160 -0.034 RESID 5 (E): CB 29.395 29.395 29.509 -0.114 RESID 5 (E): H 8.258 8.258 7.790 0.468 RESID 6 (W): N 122.457 122.457 120.510 1.947 RESID 6 (W): HA 4.424 4.424 4.448 -0.024 RESID 6 (W): C 177.897 177.897 178.978 -1.081 RESID 6 (W): CA 60.483 60.483 59.363 1.120 RESID 6 (W): CB 28.848 28.848 28.915 -0.067 RESID 6 (W): H 8.140 8.140 8.136 0.004 RESID 7 (L): N 119.589 119.589 119.964 -0.375 RESID 7 (L): HA 3.919 3.919 4.039 -0.120 RESID 7 (L): C 180.322 180.322 179.607 0.715 RESID 7 (L): CA 57.716 57.716 57.876 -0.160 RESID 7 (L): CB 41.975 41.975 41.579 0.396 RESID 7 (L): H 8.324 8.324 8.397 -0.073 RESID 8 (L): N 120.798 120.798 119.935 0.863 RESID 8 (L): HA 4.025 4.025 4.007 0.018 RESID 8 (L): C 177.359 177.359 178.358 -0.999 RESID 8 (L): CA 57.689 57.689 57.957 -0.268 RESID 8 (L): CB 41.868 41.868 41.400 0.468 RESID 8 (L): H 7.833 7.833 8.318 -0.485 RESID 9 (K): N 120.269 120.269 119.604 0.665 RESID 9 (K): HA 3.906 3.906 3.856 0.050 RESID 9 (K): C 179.263 179.263 178.836 0.427 RESID 9 (K): CA 59.681 59.681 60.280 -0.599 RESID 9 (K): CB 32.402 32.402 32.336 0.066 RESID 9 (K): H 7.761 7.761 8.566 -0.805 RESID 10 (E): N 118.857 118.857 118.699 0.158 RESID 10 (E): HA 3.917 3.917 4.132 -0.215 RESID 10 (E): C 178.431 178.431 178.796 -0.365 RESID 10 (E): CA 59.096 59.096 59.060 0.035 RESID 10 (E): CB 29.673 29.673 29.664 0.009 RESID 10 (E): H 8.185 8.185 7.885 0.300 RESID 11 (A): N 121.104 121.104 122.989 -1.885 RESID 11 (A): HA 4.137 4.137 4.046 0.091 RESID 11 (A): C 181.388 181.388 179.614 1.774 RESID 11 (A): CA 54.994 54.994 55.203 -0.209 RESID 11 (A): CB 18.781 18.781 18.269 0.512 RESID 11 (A): H 8.033 8.033 8.274 -0.241 RESID 12 (K): N 119.390 119.390 118.532 0.858 RESID 12 (K): HA 3.668 3.668 3.938 -0.270 RESID 12 (K): C 177.426 177.426 179.245 -1.819 RESID 12 (K): CA 60.574 60.574 59.874 0.700 RESID 12 (K): CB 33.249 33.249 32.361 0.888 RESID 12 (K): H 8.255 8.255 8.320 -0.065 RESID 13 (E): N 117.859 117.859 119.119 -1.260 RESID 13 (E): HA 3.899 3.899 4.028 -0.129 RESID 13 (E): C 180.314 180.314 179.180 1.134 RESID 13 (E): CA 59.735 59.735 59.214 0.521 RESID 13 (E): CB 29.326 29.326 29.633 -0.307 RESID 13 (E): H 8.014 8.014 7.710 0.304 RESID 14 (K): N 119.181 119.181 118.144 1.037 RESID 14 (K): HA 4.051 4.051 4.170 -0.119 RESID 14 (K): C 179.196 179.196 178.738 0.458 RESID 14 (K): CA 59.052 59.052 57.871 1.181 RESID 14 (K): CB 32.267 32.267 32.234 0.033 RESID 14 (K): H 8.445 8.445 8.104 0.341 RESID 15 (A): N 122.007 122.007 121.678 0.329 RESID 15 (A): HA 4.057 4.057 4.061 -0.004 RESID 15 (A): CA 55.228 55.228 54.872 0.356 RESID 15 (A): CB 18.899 18.899 18.506 0.393 RESID 15 (A): H 8.100 8.100 7.696 0.404 RESID 16 (I): N 118.275 118.275 116.490 1.785 RESID 16 (I): HA 3.468 3.468 3.655 -0.187 RESID 16 (I): C 177.743 177.743 177.556 0.187 RESID 16 (I): CA 65.811 65.811 61.526 4.285 RESID 16 (I): CB 37.453 37.453 36.305 1.148 RESID 16 (I): H 8.271 8.271 7.549 0.722 RESID 17 (E): N 119.060 119.060 120.202 -1.142 RESID 17 (E): HA 4.003 4.003 3.881 0.122 RESID 17 (E): C 179.285 179.285 179.010 0.275 RESID 17 (E): CA 59.647 59.647 59.892 -0.245 RESID 17 (E): CB 29.316 29.316 28.945 0.371 RESID 17 (E): H 7.811 7.811 7.952 -0.141 RESID 18 (E): N 120.130 120.130 118.684 1.446 RESID 18 (E): HA 3.945 3.945 4.106 -0.161 RESID 18 (E): C 180.066 180.066 179.029 1.037 RESID 18 (E): CA 59.447 59.447 58.789 0.657 RESID 18 (E): CB 29.329 29.329 29.071 0.258 RESID 18 (E): H 8.175 8.175 7.701 0.474 RESID 19 (L): N 121.175 121.175 120.831 0.344 RESID 19 (L): HA 4.061 4.061 4.066 -0.005 RESID 19 (L): C 179.299 179.299 178.773 0.526 RESID 19 (L): CA 58.931 58.931 57.689 1.242 RESID 19 (L): CB 40.881 40.881 41.302 -0.421 RESID 19 (L): H 8.465 8.465 7.517 0.948 RESID 20 (K): N 119.785 119.785 119.554 0.231 RESID 20 (K): HA 4.293 4.293 4.089 0.204 RESID 20 (K): C 182.165 182.165 179.272 2.893 RESID 20 (K): CA 60.442 60.442 59.391 1.051 RESID 20 (K): CB 32.647 32.647 32.248 0.399 RESID 20 (K): H 8.623 8.623 8.155 0.468 RESID 21 (K): N 121.670 121.670 118.442 3.228 RESID 21 (K): HA 4.038 4.038 4.123 -0.085 RESID 21 (K): C 177.897 177.897 178.319 -0.422 RESID 21 (K): CA 59.163 59.163 58.550 0.613 RESID 21 (K): CB 32.376 32.376 32.351 0.025 RESID 21 (K): H 8.325 8.325 7.732 0.593 RESID 22 (A): N 120.279 120.279 119.128 1.151 RESID 22 (A): HA 4.449 4.449 4.456 -0.007 RESID 22 (A): C 177.359 177.359 177.504 -0.145 RESID 22 (A): CA 52.298 52.298 52.194 0.104 RESID 22 (A): CB 19.367 19.367 18.997 0.370 RESID 22 (A): H 7.529 7.529 7.685 -0.156 RESID 23 (G): N 106.391 106.391 106.312 0.079 RESID 23 (G): C 174.274 174.274 174.449 -0.175 RESID 23 (G): CA 45.309 45.309 44.882 0.427 RESID 23 (G): H 7.906 7.906 7.496 0.410 RESID 24 (I): N 123.587 123.587 123.742 -0.155 RESID 24 (I): HA 4.144 4.144 4.228 -0.084 RESID 24 (I): C 175.473 175.473 175.981 -0.508 RESID 24 (I): CA 60.663 60.663 60.724 -0.061 RESID 24 (I): CB 36.812 36.812 37.443 -0.631 RESID 24 (I): H 8.186 8.186 8.354 -0.168 RESID 25 (T): N 114.456 114.456 117.206 -2.750 RESID 25 (T): HA 4.684 4.684 4.412 0.272 RESID 25 (T): C 175.454 175.454 174.161 1.293 RESID 25 (T): CA 60.572 60.572 61.050 -0.478 RESID 25 (T): CB 69.985 69.985 69.368 0.617 RESID 25 (T): H 8.232 8.232 8.435 -0.203 RESID 26 (S): N 116.146 116.146 117.222 -1.076 RESID 26 (S): HA 4.343 4.343 4.313 0.030 RESID 26 (S): CA 57.276 57.276 57.523 -0.247 RESID 26 (S): CB 63.498 63.498 63.449 0.049 RESID 26 (S): H 6.770 6.770 7.577 -0.807 RESID 27 (D): N 128.128 128.128 130.189 -2.061 RESID 27 (D): HA 4.237 4.237 4.256 -0.019 RESID 27 (D): C 177.390 177.390 177.636 -0.246 RESID 27 (D): CA 56.869 56.869 56.386 0.483 RESID 27 (D): CB 40.508 40.508 40.631 -0.123 RESID 27 (D): H 8.653 8.653 8.501 0.152 RESID 28 (Y): N 119.704 119.704 121.234 -1.530 RESID 28 (Y): HA 4.131 4.131 3.984 0.147 RESID 28 (Y): C 177.359 177.359 177.460 -0.101 RESID 28 (Y): CA 60.799 60.799 61.890 -1.091 RESID 28 (Y): CB 38.514 38.514 38.162 0.352 RESID 28 (Y): H 7.921 7.921 7.650 0.271 RESID 29 (Y): N 116.357 116.357 115.755 0.602 RESID 29 (Y): HA 4.144 4.144 4.132 0.012 RESID 29 (Y): C 177.875 177.875 178.351 -0.476 RESID 29 (Y): CA 60.010 60.010 61.025 -1.015 RESID 29 (Y): CB 37.657 37.657 38.206 -0.549 RESID 29 (Y): H 7.187 7.187 7.596 -0.409 RESID 30 (F): N 118.689 118.689 117.088 1.601 RESID 30 (F): HA 4.383 4.383 4.261 0.122 RESID 30 (F): CA 58.384 58.384 58.572 -0.188 RESID 30 (F): CB 36.284 36.284 38.082 -1.798 RESID 30 (F): H 7.532 7.532 7.823 -0.291 RESID 31 (D): N 119.338 119.338 119.251 0.087 RESID 31 (D): HA 4.449 4.449 4.450 -0.001 RESID 31 (D): C 178.161 178.161 178.276 -0.115 RESID 31 (D): CA 57.220 57.220 56.955 0.265 RESID 31 (D): CB 40.960 40.960 40.962 -0.002 RESID 31 (D): H 8.374 8.374 7.831 0.543 RESID 32 (L): N 117.964 117.964 119.346 -1.382 RESID 32 (L): HA 3.839 3.839 4.004 -0.165 RESID 32 (L): C 180.053 180.053 178.837 1.216 RESID 32 (L): CA 57.689 57.689 57.761 -0.072 RESID 32 (L): CB 41.975 41.975 41.999 -0.024 RESID 32 (L): H 7.360 7.360 7.209 0.151 RESID 33 (I): N 118.484 118.484 112.922 5.562 RESID 33 (I): HA 3.610 3.610 3.803 -0.193 RESID 33 (I): C 177.928 177.928 176.491 1.437 RESID 33 (I): CA 63.626 63.626 63.472 0.154 RESID 33 (I): CB 36.505 36.505 37.671 -1.166 RESID 33 (I): H 7.672 7.672 7.402 0.270 RESID 34 (N): N 115.618 115.618 117.425 -1.807 RESID 34 (N): HA 4.510 4.510 4.536 -0.026 RESID 34 (N): C 178.105 178.105 176.873 1.232 RESID 34 (N): CA 55.744 55.744 54.787 0.957 RESID 34 (N): CB 38.580 38.580 38.543 0.037 RESID 34 (N): H 8.278 8.278 7.947 0.331 RESID 35 (K): N 119.231 119.231 121.200 -1.969 RESID 35 (K): HA 4.277 4.277 4.149 0.128 RESID 35 (K): C 177.052 177.052 176.695 0.357 RESID 35 (K): CA 60.033 60.033 57.992 2.041 RESID 35 (K): CB 33.430 33.430 32.697 0.733 RESID 35 (K): H 7.795 7.795 7.472 0.323 RESID 36 (A): N 124.933 124.933 121.781 3.152 RESID 36 (A): HA 4.244 4.244 4.255 -0.011 RESID 36 (A): C 177.894 177.894 176.869 1.025 RESID 36 (A): CA 53.353 53.353 52.068 1.285 RESID 36 (A): CB 19.485 19.485 17.341 2.144 RESID 36 (A): H 7.423 7.423 7.536 -0.113 RESID 37 (K): N 116.504 116.504 121.515 -5.011 RESID 37 (K): HA 4.409 4.409 4.060 0.349 RESID 37 (K): C 176.488 176.488 175.805 0.683 RESID 37 (K): CA 56.823 56.823 57.545 -0.722 RESID 37 (K): CB 35.138 35.138 32.679 2.459 RESID 37 (K): H 8.629 8.629 8.091 0.538 RESID 38 (T): N 105.486 105.486 106.596 -1.110 RESID 38 (T): HA 4.833 4.833 4.472 0.361 RESID 38 (T): CA 58.158 58.158 59.997 -1.839 RESID 38 (T): CB 73.152 73.152 71.658 1.494 RESID 38 (T): H 7.383 7.383 7.250 0.133 RESID 39 (V): N 123.989 123.989 122.844 1.145 RESID 39 (V): HA 3.243 3.243 3.618 -0.375 RESID 39 (V): C 177.557 177.557 177.946 -0.389 RESID 39 (V): CA 67.185 67.185 66.558 0.627 RESID 39 (V): CB 31.856 31.856 31.940 -0.084 RESID 39 (V): H 9.111 9.111 8.761 0.350 RESID 40 (E): N 118.944 118.944 119.437 -0.493 RESID 40 (E): HA 4.051 4.051 4.086 -0.035 RESID 40 (E): C 179.673 179.673 179.055 0.618 RESID 40 (E): CA 60.190 60.190 59.516 0.674 RESID 40 (E): CB 28.457 28.457 29.107 -0.649 RESID 40 (E): H 9.090 9.090 8.899 0.191 RESID 41 (G): N 110.034 110.034 108.551 1.483 RESID 41 (G): CA 46.673 46.673 47.100 -0.427 RESID 41 (G): H 8.397 8.397 7.963 0.434 RESID 42 (V): N 123.405 123.405 121.669 1.736 RESID 42 (V): HA 3.376 3.376 3.527 -0.151 RESID 42 (V): CA 67.065 67.065 66.648 0.417 RESID 42 (V): CB 31.555 31.555 31.669 -0.114 RESID 42 (V): H 8.066 8.066 7.565 0.501 RESID 43 (N): N 117.009 117.009 117.587 -0.578 RESID 43 (N): HA 4.330 4.330 4.398 -0.068 RESID 43 (N): CA 55.931 55.931 56.098 -0.167 RESID 43 (N): CB 38.587 38.587 38.381 0.206 RESID 43 (N): H 8.096 8.096 7.822 0.274 RESID 44 (A): N 122.044 122.044 122.977 -0.933 RESID 44 (A): HA 4.210 4.210 4.087 0.123 RESID 44 (A): C 181.094 181.094 179.814 1.280 RESID 44 (A): CA 54.877 54.877 54.924 -0.047 RESID 44 (A): CB 18.430 18.430 18.439 -0.008 RESID 44 (A): H 8.256 8.256 7.994 0.262 RESID 45 (L): N 120.165 120.165 118.608 1.557 RESID 45 (L): HA 4.144 4.144 3.916 0.228 RESID 45 (L): C 178.439 178.439 179.464 -1.025 RESID 45 (L): CA 57.338 57.338 57.845 -0.507 RESID 45 (L): CB 42.923 42.923 41.700 1.223 RESID 45 (L): H 7.731 7.731 8.572 -0.841 RESID 46 (K): N 119.132 119.132 119.029 0.103 RESID 46 (K): HA 3.707 3.707 3.866 -0.159 RESID 46 (K): C 177.322 177.322 178.174 -0.852 RESID 46 (K): CA 60.539 60.539 59.439 1.100 RESID 46 (K): CB 31.289 31.289 32.110 -0.821 RESID 46 (K): H 8.391 8.391 7.782 0.610 RESID 47 (D): N 117.066 117.066 119.248 -2.182 RESID 47 (D): HA 4.343 4.343 4.314 0.029 RESID 47 (D): C 178.602 178.602 178.267 0.335 RESID 47 (D): CA 57.309 57.309 57.558 -0.249 RESID 47 (D): CB 40.374 40.374 40.682 -0.308 RESID 47 (D): H 7.945 7.945 8.105 -0.160 RESID 48 (E): N 119.390 119.390 118.291 1.099 RESID 48 (E): HA 3.998 3.998 4.017 -0.019 RESID 48 (E): C 179.248 179.248 178.101 1.147 RESID 48 (E): CA 59.478 59.478 58.785 0.693 RESID 48 (E): CB 29.395 29.395 29.613 -0.218 RESID 48 (E): H 7.714 7.714 7.635 0.079 RESID 49 (I): N 120.241 120.241 117.211 3.030 RESID 49 (I): HA 3.548 3.548 3.869 -0.321 RESID 49 (I): C 177.903 177.903 178.872 -0.969 RESID 49 (I): CA 64.421 64.421 62.215 2.206 RESID 49 (I): CB 38.417 38.417 37.751 0.666 RESID 49 (I): H 8.255 8.255 7.740 0.515 RESID 50 (L): N 117.521 117.521 122.905 -5.384 RESID 50 (L): HA 4.051 4.051 4.096 -0.045 RESID 50 (L): CA 56.196 56.196 57.690 -1.494 RESID 50 (L): CB 41.975 41.975 42.281 -0.306 RESID 50 (L): H 7.948 7.948 8.415 -0.467 RESID 51 (K): N 118.313 118.313 117.533 0.780 RESID 51 (K): HA 4.250 4.250 4.336 -0.086 RESID 51 (K): CB 32.727 32.727 32.792 -0.065 RESID 51 (K): H 7.400 7.400 7.877 -0.477 N HA C CA CB H RESID 3 (I): 2.058 0.744 -0.473 -3.045 0.768 0.445 RESID 4 (D): 1.769 0.118 -0.482 -1.223 1.229 -0.465 RESID 5 (E): 0.630 -0.021 -0.179 -0.034 -0.114 0.468 RESID 6 (W): 1.947 -0.024 -1.081 1.120 -0.067 0.004 RESID 7 (L): -0.375 -0.120 0.715 -0.160 0.396 -0.073 RESID 8 (L): 0.863 0.018 -0.999 -0.268 0.468 -0.485 RESID 9 (K): 0.665 0.050 0.427 -0.599 0.066 -0.805 RESID 10 (E): 0.158 -0.215 -0.365 0.035 0.009 0.300 RESID 11 (A): -1.885 0.091 1.774 -0.209 0.512 -0.241 RESID 12 (K): 0.858 -0.270 -1.819 0.700 0.888 -0.065 RESID 13 (E): -1.260 -0.129 1.134 0.521 -0.307 0.304 RESID 14 (K): 1.037 -0.119 0.458 1.181 0.033 0.341 RESID 15 (A): 0.329 -0.004 ----- 0.356 0.393 0.404 RESID 16 (I): 1.785 -0.187 0.187 4.285 1.148 0.722 RESID 17 (E): -1.142 0.122 0.275 -0.245 0.371 -0.141 RESID 18 (E): 1.446 -0.161 1.037 0.657 0.258 0.474 RESID 19 (L): 0.344 -0.005 0.526 1.242 -0.421 0.948 RESID 20 (K): 0.231 0.204 2.893 1.051 0.399 0.468 RESID 21 (K): 3.228 -0.085 -0.422 0.613 0.025 0.593 RESID 22 (A): 1.151 -0.007 -0.145 0.104 0.370 -0.156 RESID 23 (G): 0.079 ----- -0.175 0.427 ----- 0.410 RESID 24 (I): -0.155 -0.084 -0.508 -0.061 -0.631 -0.168 RESID 25 (T): -2.750 0.272 1.293 -0.478 0.617 -0.203 RESID 26 (S): -1.076 0.030 ----- -0.247 0.049 -0.807 RESID 27 (D): -2.061 -0.019 -0.246 0.483 -0.123 0.152 RESID 28 (Y): -1.530 0.147 -0.101 -1.091 0.352 0.271 RESID 29 (Y): 0.602 0.012 -0.476 -1.015 -0.549 -0.409 RESID 30 (F): 1.601 0.122 ----- -0.188 -1.798 -0.291 RESID 31 (D): 0.087 -0.001 -0.115 0.265 -0.002 0.543 RESID 32 (L): -1.382 -0.165 1.216 -0.072 -0.024 0.151 RESID 33 (I): 5.562 -0.193 1.437 0.154 -1.166 0.270 RESID 34 (N): -1.807 -0.026 1.232 0.957 0.037 0.331 RESID 35 (K): -1.969 0.128 0.357 2.041 0.733 0.323 RESID 36 (A): 3.152 -0.011 1.025 1.285 2.144 -0.113 RESID 37 (K): -5.011 0.349 0.683 -0.722 2.459 0.538 RESID 38 (T): -1.110 0.361 ----- -1.839 1.494 0.133 RESID 39 (V): 1.145 -0.375 -0.389 0.627 -0.084 0.350 RESID 40 (E): -0.493 -0.035 0.618 0.674 -0.649 0.191 RESID 41 (G): 1.483 ----- ----- -0.427 ----- 0.434 RESID 42 (V): 1.736 -0.151 ----- 0.417 -0.114 0.501 RESID 43 (N): -0.578 -0.068 ----- -0.167 0.206 0.274 RESID 44 (A): -0.933 0.123 1.280 -0.047 -0.008 0.262 RESID 45 (L): 1.557 0.228 -1.025 -0.507 1.223 -0.841 RESID 46 (K): 0.103 -0.159 -0.852 1.100 -0.821 0.610 RESID 47 (D): -2.182 0.029 0.335 -0.249 -0.308 -0.160 RESID 48 (E): 1.099 -0.019 1.147 0.693 -0.218 0.079 RESID 49 (I): 3.030 -0.321 -0.969 2.206 0.666 0.515 RESID 50 (L): -5.384 -0.045 ----- -1.494 -0.306 -0.467 RESID 51 (K): 0.780 -0.086 ----- ----- -0.065 -0.477 DATA CS_STAT_INFO N RMS: 1.960 ppm Count: 49 Average Difference: -0.152 +/- 1.974 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 52 Average Difference: -0.033 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 41 Average Difference: -0.259 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 49 Average Difference: -0.238 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 48 Average Difference: -0.182 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 49 Average Difference: -0.111 +/- 0.419 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.137 0.597 RESID 2 (T): C 176.150 176.150 175.217 0.933 RESID 2 (T): CA 62.455 62.455 59.579 2.876 RESID 2 (T): CB 69.870 69.870 70.628 -0.758 RESID 3 (I): N 122.054 122.054 119.967 2.087 RESID 3 (I): HA 4.210 4.210 3.462 0.748 RESID 3 (I): C 176.550 176.550 177.024 -0.474 RESID 3 (I): CA 62.377 62.377 65.421 -3.044 RESID 3 (I): CB 38.146 38.146 37.383 0.763 RESID 3 (I): H 8.568 8.568 8.123 0.445 RESID 4 (D): N 121.413 121.413 119.635 1.778 RESID 4 (D): HA 4.498 4.498 4.384 0.114 RESID 4 (D): C 178.421 178.421 178.896 -0.475 RESID 4 (D): CA 56.392 56.392 57.604 -1.212 RESID 4 (D): CB 40.970 40.970 39.747 1.223 RESID 4 (D): H 7.958 7.958 8.424 -0.466 RESID 5 (E): N 121.266 121.266 120.646 0.620 RESID 5 (E): HA 4.084 4.084 4.103 -0.019 RESID 5 (E): C 179.016 179.016 179.189 -0.173 RESID 5 (E): CA 59.126 59.126 59.171 -0.045 RESID 5 (E): CB 29.395 29.395 29.500 -0.105 RESID 5 (E): H 8.258 8.258 7.783 0.475 RESID 6 (W): N 122.457 122.457 120.514 1.943 RESID 6 (W): HA 4.424 4.424 4.443 -0.019 RESID 6 (W): C 177.897 177.897 178.987 -1.090 RESID 6 (W): CA 60.483 60.483 59.418 1.065 RESID 6 (W): CB 28.848 28.848 28.917 -0.069 RESID 6 (W): H 8.140 8.140 8.127 0.013 RESID 7 (L): N 119.589 119.589 119.808 -0.219 RESID 7 (L): HA 3.919 3.919 4.035 -0.116 RESID 7 (L): C 180.322 180.322 179.602 0.720 RESID 7 (L): CA 57.716 57.716 57.890 -0.174 RESID 7 (L): CB 41.975 41.975 41.581 0.394 RESID 7 (L): H 8.324 8.324 8.325 -0.001 RESID 8 (L): N 120.798 120.798 119.943 0.855 RESID 8 (L): HA 4.025 4.025 4.009 0.016 RESID 8 (L): C 177.359 177.359 178.336 -0.977 RESID 8 (L): CA 57.689 57.689 57.934 -0.244 RESID 8 (L): CB 41.868 41.868 41.400 0.468 RESID 8 (L): H 7.833 7.833 8.387 -0.554 RESID 9 (K): N 120.269 120.269 119.574 0.695 RESID 9 (K): HA 3.906 3.906 3.851 0.055 RESID 9 (K): C 179.263 179.263 178.836 0.427 RESID 9 (K): CA 59.681 59.681 60.282 -0.601 RESID 9 (K): CB 32.402 32.402 32.327 0.075 RESID 9 (K): H 7.761 7.761 8.557 -0.796 RESID 10 (E): N 118.857 118.857 118.636 0.221 RESID 10 (E): HA 3.917 3.917 4.135 -0.218 RESID 10 (E): C 178.431 178.431 178.794 -0.363 RESID 10 (E): CA 59.096 59.096 59.048 0.048 RESID 10 (E): CB 29.673 29.673 29.656 0.017 RESID 10 (E): H 8.185 8.185 7.801 0.384 RESID 11 (A): N 121.104 121.104 122.998 -1.894 RESID 11 (A): HA 4.137 4.137 4.043 0.094 RESID 11 (A): C 181.388 181.388 179.631 1.757 RESID 11 (A): CA 54.994 54.994 55.207 -0.213 RESID 11 (A): CB 18.781 18.781 18.266 0.515 RESID 11 (A): H 8.033 8.033 8.256 -0.223 RESID 12 (K): N 119.390 119.390 118.503 0.887 RESID 12 (K): HA 3.668 3.668 3.941 -0.273 RESID 12 (K): C 177.426 177.426 179.230 -1.804 RESID 12 (K): CA 60.574 60.574 59.868 0.706 RESID 12 (K): CB 33.249 33.249 32.377 0.872 RESID 12 (K): H 8.255 8.255 8.379 -0.124 RESID 13 (E): N 117.859 117.859 118.819 -0.960 RESID 13 (E): HA 3.899 3.899 3.976 -0.077 RESID 13 (E): C 180.314 180.314 178.847 1.467 RESID 13 (E): CA 59.735 59.735 59.260 0.475 RESID 13 (E): CB 29.326 29.326 29.648 -0.322 RESID 13 (E): H 8.014 8.014 7.652 0.362 RESID 14 (K): N 119.181 119.181 118.972 0.209 RESID 14 (K): HA 4.051 4.051 4.053 -0.002 RESID 14 (K): C 179.196 179.196 178.827 0.369 RESID 14 (K): CA 59.052 59.052 58.908 0.144 RESID 14 (K): CB 32.267 32.267 32.455 -0.188 RESID 14 (K): H 8.445 8.445 8.182 0.263 RESID 15 (A): N 122.007 122.007 121.797 0.210 RESID 15 (A): HA 4.057 4.057 4.126 -0.069 RESID 15 (A): CA 55.228 55.228 54.844 0.384 RESID 15 (A): CB 18.899 18.899 18.523 0.376 RESID 15 (A): H 8.100 8.100 7.562 0.538 RESID 16 (I): N 118.275 118.275 116.286 1.989 RESID 16 (I): HA 3.468 3.468 3.638 -0.170 RESID 16 (I): C 177.743 177.743 177.523 0.220 RESID 16 (I): CA 65.811 65.811 61.356 4.455 RESID 16 (I): CB 37.453 37.453 36.033 1.420 RESID 16 (I): H 8.271 8.271 7.509 0.762 RESID 17 (E): N 119.060 119.060 119.546 -0.486 RESID 17 (E): HA 4.003 4.003 3.893 0.110 RESID 17 (E): C 179.285 179.285 179.268 0.017 RESID 17 (E): CA 59.647 59.647 59.970 -0.323 RESID 17 (E): CB 29.316 29.316 28.620 0.696 RESID 17 (E): H 7.811 7.811 8.228 -0.417 RESID 18 (E): N 120.130 120.130 118.956 1.174 RESID 18 (E): HA 3.945 3.945 4.058 -0.113 RESID 18 (E): C 180.066 180.066 179.134 0.932 RESID 18 (E): CA 59.447 59.447 58.781 0.666 RESID 18 (E): CB 29.329 29.329 29.352 -0.023 RESID 18 (E): H 8.175 8.175 7.650 0.525 RESID 19 (L): N 121.175 121.175 120.675 0.500 RESID 19 (L): HA 4.061 4.061 4.070 -0.009 RESID 19 (L): C 179.299 179.299 178.649 0.650 RESID 19 (L): CA 58.931 58.931 57.689 1.242 RESID 19 (L): CB 40.881 40.881 41.380 -0.499 RESID 19 (L): H 8.465 8.465 7.835 0.630 RESID 20 (K): N 119.785 119.785 119.654 0.131 RESID 20 (K): HA 4.293 4.293 4.086 0.207 RESID 20 (K): C 182.165 182.165 179.281 2.884 RESID 20 (K): CA 60.442 60.442 59.427 1.015 RESID 20 (K): CB 32.647 32.647 32.268 0.379 RESID 20 (K): H 8.623 8.623 8.199 0.424 RESID 21 (K): N 121.670 121.670 118.205 3.465 RESID 21 (K): HA 4.038 4.038 4.142 -0.104 RESID 21 (K): C 177.897 177.897 178.274 -0.377 RESID 21 (K): CA 59.163 59.163 58.444 0.719 RESID 21 (K): CB 32.376 32.376 32.393 -0.017 RESID 21 (K): H 8.325 8.325 7.649 0.676 RESID 22 (A): N 120.279 120.279 119.374 0.905 RESID 22 (A): HA 4.449 4.449 4.436 0.013 RESID 22 (A): C 177.359 177.359 177.739 -0.380 RESID 22 (A): CA 52.298 52.298 52.413 -0.115 RESID 22 (A): CB 19.367 19.367 19.114 0.253 RESID 22 (A): H 7.529 7.529 7.682 -0.153 RESID 23 (G): N 106.391 106.391 106.353 0.038 RESID 23 (G): C 174.274 174.274 174.336 -0.062 RESID 23 (G): CA 45.309 45.309 44.930 0.379 RESID 23 (G): H 7.906 7.906 7.677 0.229 RESID 24 (I): N 123.587 123.587 123.377 0.210 RESID 24 (I): HA 4.144 4.144 4.309 -0.165 RESID 24 (I): C 175.473 175.473 175.943 -0.470 RESID 24 (I): CA 60.663 60.663 60.346 0.317 RESID 24 (I): CB 36.812 36.812 37.677 -0.865 RESID 24 (I): H 8.186 8.186 8.390 -0.204 RESID 25 (T): N 114.456 114.456 116.895 -2.439 RESID 25 (T): HA 4.684 4.684 4.398 0.286 RESID 25 (T): C 175.454 175.454 174.382 1.072 RESID 25 (T): CA 60.572 60.572 61.364 -0.792 RESID 25 (T): CB 69.985 69.985 69.644 0.341 RESID 25 (T): H 8.232 8.232 8.384 -0.152 RESID 26 (S): N 116.146 116.146 117.867 -1.721 RESID 26 (S): HA 4.343 4.343 4.189 0.154 RESID 26 (S): CA 57.276 57.276 58.400 -1.124 RESID 26 (S): CB 63.498 63.498 63.334 0.164 RESID 26 (S): H 6.770 6.770 7.720 -0.950 RESID 27 (D): N 128.128 128.128 129.806 -1.678 RESID 27 (D): HA 4.237 4.237 4.245 -0.008 RESID 27 (D): C 177.390 177.390 177.564 -0.174 RESID 27 (D): CA 56.869 56.869 56.302 0.567 RESID 27 (D): CB 40.508 40.508 40.639 -0.131 RESID 27 (D): H 8.653 8.653 8.565 0.088 RESID 28 (Y): N 119.704 119.704 121.100 -1.396 RESID 28 (Y): HA 4.131 4.131 3.973 0.158 RESID 28 (Y): C 177.359 177.359 177.427 -0.068 RESID 28 (Y): CA 60.799 60.799 61.990 -1.191 RESID 28 (Y): CB 38.514 38.514 38.160 0.354 RESID 28 (Y): H 7.921 7.921 7.683 0.238 RESID 29 (Y): N 116.357 116.357 115.667 0.690 RESID 29 (Y): HA 4.144 4.144 4.127 0.017 RESID 29 (Y): C 177.875 177.875 178.324 -0.449 RESID 29 (Y): CA 60.010 60.010 61.037 -1.027 RESID 29 (Y): CB 37.657 37.657 38.190 -0.533 RESID 29 (Y): H 7.187 7.187 7.535 -0.348 RESID 30 (F): N 118.689 118.689 117.350 1.339 RESID 30 (F): HA 4.383 4.383 4.239 0.144 RESID 30 (F): CA 58.384 58.384 58.435 -0.051 RESID 30 (F): CB 36.284 36.284 38.013 -1.729 RESID 30 (F): H 7.532 7.532 7.685 -0.153 RESID 31 (D): N 119.338 119.338 119.768 -0.430 RESID 31 (D): HA 4.449 4.449 4.426 0.023 RESID 31 (D): C 178.161 178.161 178.355 -0.194 RESID 31 (D): CA 57.220 57.220 57.191 0.029 RESID 31 (D): CB 40.960 40.960 40.851 0.109 RESID 31 (D): H 8.374 8.374 7.865 0.509 RESID 32 (L): N 117.964 117.964 119.481 -1.517 RESID 32 (L): HA 3.839 3.839 4.011 -0.172 RESID 32 (L): C 180.053 180.053 178.891 1.162 RESID 32 (L): CA 57.689 57.689 57.834 -0.145 RESID 32 (L): CB 41.975 41.975 41.961 0.014 RESID 32 (L): H 7.360 7.360 7.208 0.152 RESID 33 (I): N 118.484 118.484 112.810 5.674 RESID 33 (I): HA 3.610 3.610 3.828 -0.218 RESID 33 (I): C 177.928 177.928 176.422 1.506 RESID 33 (I): CA 63.626 63.626 63.569 0.057 RESID 33 (I): CB 36.505 36.505 37.724 -1.219 RESID 33 (I): H 7.672 7.672 7.410 0.262 RESID 34 (N): N 115.618 115.618 117.401 -1.783 RESID 34 (N): HA 4.510 4.510 4.541 -0.031 RESID 34 (N): C 178.105 178.105 176.929 1.176 RESID 34 (N): CA 55.744 55.744 54.777 0.967 RESID 34 (N): CB 38.580 38.580 38.660 -0.080 RESID 34 (N): H 8.278 8.278 7.854 0.424 RESID 35 (K): N 119.231 119.231 119.999 -0.768 RESID 35 (K): HA 4.277 4.277 4.126 0.151 RESID 35 (K): C 177.052 177.052 177.261 -0.209 RESID 35 (K): CA 60.033 60.033 57.894 2.139 RESID 35 (K): CB 33.430 33.430 32.343 1.087 RESID 35 (K): H 7.795 7.795 7.873 -0.078 RESID 36 (A): N 124.933 124.933 121.996 2.937 RESID 36 (A): HA 4.244 4.244 4.245 -0.001 RESID 36 (A): C 177.894 177.894 176.833 1.061 RESID 36 (A): CA 53.353 53.353 51.895 1.458 RESID 36 (A): CB 19.485 19.485 17.257 2.228 RESID 36 (A): H 7.423 7.423 7.542 -0.119 RESID 37 (K): N 116.504 116.504 121.511 -5.007 RESID 37 (K): HA 4.409 4.409 4.061 0.348 RESID 37 (K): C 176.488 176.488 175.869 0.619 RESID 37 (K): CA 56.823 56.823 57.592 -0.769 RESID 37 (K): CB 35.138 35.138 32.685 2.453 RESID 37 (K): H 8.629 8.629 8.041 0.588 RESID 38 (T): N 105.486 105.486 106.693 -1.207 RESID 38 (T): HA 4.833 4.833 4.471 0.362 RESID 38 (T): CA 58.158 58.158 59.995 -1.837 RESID 38 (T): CB 73.152 73.152 71.636 1.516 RESID 38 (T): H 7.383 7.383 7.262 0.121 RESID 39 (V): N 123.989 123.989 122.718 1.271 RESID 39 (V): HA 3.243 3.243 3.625 -0.382 RESID 39 (V): C 177.557 177.557 177.945 -0.388 RESID 39 (V): CA 67.185 67.185 66.503 0.682 RESID 39 (V): CB 31.856 31.856 31.950 -0.094 RESID 39 (V): H 9.111 9.111 8.739 0.372 RESID 40 (E): N 118.944 118.944 119.354 -0.410 RESID 40 (E): HA 4.051 4.051 4.089 -0.038 RESID 40 (E): C 179.673 179.673 179.036 0.637 RESID 40 (E): CA 60.190 60.190 59.435 0.755 RESID 40 (E): CB 28.457 28.457 29.110 -0.653 RESID 40 (E): H 9.090 9.090 8.890 0.200 RESID 41 (G): N 110.034 110.034 108.540 1.494 RESID 41 (G): CA 46.673 46.673 47.104 -0.431 RESID 41 (G): H 8.397 8.397 7.940 0.457 RESID 42 (V): N 123.405 123.405 121.679 1.726 RESID 42 (V): HA 3.376 3.376 3.527 -0.151 RESID 42 (V): CA 67.065 67.065 66.615 0.450 RESID 42 (V): CB 31.555 31.555 31.654 -0.099 RESID 42 (V): H 8.066 8.066 7.531 0.535 RESID 43 (N): N 117.009 117.009 117.576 -0.567 RESID 43 (N): HA 4.330 4.330 4.404 -0.074 RESID 43 (N): CA 55.931 55.931 56.077 -0.146 RESID 43 (N): CB 38.587 38.587 38.371 0.216 RESID 43 (N): H 8.096 8.096 7.679 0.417 RESID 44 (A): N 122.044 122.044 122.978 -0.934 RESID 44 (A): HA 4.210 4.210 4.090 0.120 RESID 44 (A): C 181.094 181.094 179.826 1.268 RESID 44 (A): CA 54.877 54.877 54.920 -0.043 RESID 44 (A): CB 18.430 18.430 18.453 -0.023 RESID 44 (A): H 8.256 8.256 8.060 0.196 RESID 45 (L): N 120.165 120.165 118.584 1.581 RESID 45 (L): HA 4.144 4.144 3.924 0.220 RESID 45 (L): C 178.439 178.439 179.456 -1.017 RESID 45 (L): CA 57.338 57.338 57.825 -0.487 RESID 45 (L): CB 42.923 42.923 41.706 1.217 RESID 45 (L): H 7.731 7.731 8.602 -0.871 RESID 46 (K): N 119.132 119.132 119.097 0.035 RESID 46 (K): HA 3.707 3.707 3.863 -0.156 RESID 46 (K): C 177.322 177.322 178.160 -0.838 RESID 46 (K): CA 60.539 60.539 59.452 1.087 RESID 46 (K): CB 31.289 31.289 32.097 -0.808 RESID 46 (K): H 8.391 8.391 7.751 0.640 RESID 47 (D): N 117.066 117.066 119.238 -2.172 RESID 47 (D): HA 4.343 4.343 4.312 0.031 RESID 47 (D): C 178.602 178.602 178.281 0.321 RESID 47 (D): CA 57.309 57.309 57.558 -0.249 RESID 47 (D): CB 40.374 40.374 40.682 -0.308 RESID 47 (D): H 7.945 7.945 8.074 -0.129 RESID 48 (E): N 119.390 119.390 118.327 1.063 RESID 48 (E): HA 3.998 3.998 4.014 -0.016 RESID 48 (E): C 179.248 179.248 178.291 0.957 RESID 48 (E): CA 59.478 59.478 58.811 0.667 RESID 48 (E): CB 29.395 29.395 29.630 -0.234 RESID 48 (E): H 7.714 7.714 7.657 0.057 RESID 49 (I): N 120.241 120.241 117.610 2.631 RESID 49 (I): HA 3.548 3.548 3.849 -0.301 RESID 49 (I): C 177.903 177.903 178.907 -1.004 RESID 49 (I): CA 64.421 64.421 62.453 1.968 RESID 49 (I): CB 38.417 38.417 37.645 0.772 RESID 49 (I): H 8.255 8.255 7.742 0.513 RESID 50 (L): N 117.521 117.521 122.839 -5.318 RESID 50 (L): HA 4.051 4.051 4.098 -0.047 RESID 50 (L): CA 56.196 56.196 57.694 -1.498 RESID 50 (L): CB 41.975 41.975 42.300 -0.325 RESID 50 (L): H 7.948 7.948 8.444 -0.496 RESID 51 (K): N 118.313 118.313 117.556 0.757 RESID 51 (K): HA 4.250 4.250 4.346 -0.096 RESID 51 (K): CB 32.727 32.727 32.813 -0.086 RESID 51 (K): H 7.400 7.400 7.842 -0.442 N HA C CA CB H RESID 3 (I): 2.087 0.748 -0.474 -3.044 0.763 0.445 RESID 4 (D): 1.778 0.114 -0.475 -1.212 1.223 -0.466 RESID 5 (E): 0.620 -0.019 -0.173 -0.045 -0.105 0.475 RESID 6 (W): 1.943 -0.019 -1.090 1.065 -0.069 0.013 RESID 7 (L): -0.219 -0.116 0.720 -0.174 0.394 -0.001 RESID 8 (L): 0.855 0.016 -0.977 -0.244 0.468 -0.554 RESID 9 (K): 0.695 0.055 0.427 -0.601 0.075 -0.796 RESID 10 (E): 0.221 -0.218 -0.363 0.048 0.017 0.384 RESID 11 (A): -1.894 0.094 1.757 -0.213 0.515 -0.223 RESID 12 (K): 0.887 -0.273 -1.804 0.706 0.872 -0.124 RESID 13 (E): -0.960 -0.077 1.467 0.475 -0.322 0.362 RESID 14 (K): 0.209 -0.002 0.369 0.144 -0.188 0.263 RESID 15 (A): 0.210 -0.069 ----- 0.384 0.376 0.538 RESID 16 (I): 1.989 -0.170 0.220 4.455 1.420 0.762 RESID 17 (E): -0.486 0.110 0.017 -0.323 0.696 -0.417 RESID 18 (E): 1.174 -0.113 0.932 0.666 -0.023 0.525 RESID 19 (L): 0.500 -0.009 0.650 1.242 -0.499 0.630 RESID 20 (K): 0.131 0.207 2.884 1.015 0.379 0.424 RESID 21 (K): 3.465 -0.104 -0.377 0.719 -0.017 0.676 RESID 22 (A): 0.905 0.013 -0.380 -0.115 0.253 -0.153 RESID 23 (G): 0.038 ----- -0.062 0.379 ----- 0.229 RESID 24 (I): 0.210 -0.165 -0.470 0.317 -0.865 -0.204 RESID 25 (T): -2.439 0.286 1.072 -0.792 0.341 -0.152 RESID 26 (S): -1.721 0.154 ----- -1.124 0.164 -0.950 RESID 27 (D): -1.678 -0.008 -0.174 0.567 -0.131 0.088 RESID 28 (Y): -1.396 0.158 -0.068 -1.191 0.354 0.238 RESID 29 (Y): 0.690 0.017 -0.449 -1.027 -0.533 -0.348 RESID 30 (F): 1.339 0.144 ----- -0.051 -1.729 -0.153 RESID 31 (D): -0.430 0.023 -0.194 0.029 0.109 0.509 RESID 32 (L): -1.517 -0.172 1.162 -0.145 0.014 0.152 RESID 33 (I): 5.674 -0.218 1.506 0.057 -1.219 0.262 RESID 34 (N): -1.783 -0.031 1.176 0.967 -0.080 0.424 RESID 35 (K): -0.768 0.151 -0.209 2.139 1.087 -0.078 RESID 36 (A): 2.937 -0.001 1.061 1.458 2.228 -0.119 RESID 37 (K): -5.007 0.348 0.619 -0.769 2.453 0.588 RESID 38 (T): -1.207 0.362 ----- -1.837 1.516 0.121 RESID 39 (V): 1.271 -0.382 -0.388 0.682 -0.094 0.372 RESID 40 (E): -0.410 -0.038 0.637 0.755 -0.653 0.200 RESID 41 (G): 1.494 ----- ----- -0.431 ----- 0.457 RESID 42 (V): 1.726 -0.151 ----- 0.450 -0.099 0.535 RESID 43 (N): -0.567 -0.074 ----- -0.146 0.216 0.417 RESID 44 (A): -0.934 0.120 1.268 -0.043 -0.023 0.196 RESID 45 (L): 1.581 0.220 -1.017 -0.487 1.217 -0.871 RESID 46 (K): 0.035 -0.156 -0.838 1.087 -0.808 0.640 RESID 47 (D): -2.172 0.031 0.321 -0.249 -0.308 -0.129 RESID 48 (E): 1.063 -0.016 0.957 0.667 -0.234 0.057 RESID 49 (I): 2.631 -0.301 -1.004 1.968 0.772 0.513 RESID 50 (L): -5.318 -0.047 ----- -1.498 -0.325 -0.496 RESID 51 (K): 0.757 -0.096 ----- ----- -0.086 -0.442 DATA CS_STAT_INFO N RMS: 1.911 ppm Count: 49 Average Difference: -0.168 +/- 1.923 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 52 Average Difference: -0.039 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 41 Average Difference: -0.224 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 49 Average Difference: -0.195 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 48 Average Difference: -0.182 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 49 Average Difference: -0.098 +/- 0.429 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.734 4.734 4.128 0.606 RESID 2 (T): C 176.150 176.150 174.710 1.440 RESID 2 (T): CA 62.455 62.455 59.512 2.943 RESID 2 (T): CB 69.870 69.870 70.703 -0.833 RESID 3 (I): N 122.054 122.054 119.944 2.110 RESID 3 (I): HA 4.210 4.210 3.505 0.705 RESID 3 (I): C 176.550 176.550 177.016 -0.466 RESID 3 (I): CA 62.377 62.377 65.452 -3.075 RESID 3 (I): CB 38.146 38.146 37.392 0.754 RESID 3 (I): H 8.568 8.568 8.128 0.440 RESID 4 (D): N 121.413 121.413 119.610 1.803 RESID 4 (D): HA 4.498 4.498 4.385 0.113 RESID 4 (D): C 178.421 178.421 178.907 -0.486 RESID 4 (D): CA 56.392 56.392 57.600 -1.208 RESID 4 (D): CB 40.970 40.970 39.739 1.231 RESID 4 (D): H 7.958 7.958 8.427 -0.469 RESID 5 (E): N 121.266 121.266 120.621 0.645 RESID 5 (E): HA 4.084 4.084 4.105 -0.021 RESID 5 (E): C 179.016 179.016 179.168 -0.152 RESID 5 (E): CA 59.126 59.126 59.161 -0.035 RESID 5 (E): CB 29.395 29.395 29.504 -0.109 RESID 5 (E): H 8.258 8.258 7.800 0.458 RESID 6 (W): N 122.457 122.457 120.504 1.953 RESID 6 (W): HA 4.424 4.424 4.455 -0.031 RESID 6 (W): C 177.897 177.897 178.985 -1.088 RESID 6 (W): CA 60.483 60.483 59.370 1.113 RESID 6 (W): CB 28.848 28.848 28.935 -0.087 RESID 6 (W): H 8.140 8.140 8.111 0.029 RESID 7 (L): N 119.589 119.589 119.968 -0.379 RESID 7 (L): HA 3.919 3.919 4.040 -0.121 RESID 7 (L): C 180.322 180.322 179.602 0.720 RESID 7 (L): CA 57.716 57.716 57.887 -0.171 RESID 7 (L): CB 41.975 41.975 41.584 0.391 RESID 7 (L): H 8.324 8.324 8.412 -0.088 RESID 8 (L): N 120.798 120.798 119.946 0.852 RESID 8 (L): HA 4.025 4.025 4.011 0.014 RESID 8 (L): C 177.359 177.359 178.338 -0.979 RESID 8 (L): CA 57.689 57.689 57.943 -0.254 RESID 8 (L): CB 41.868 41.868 41.399 0.469 RESID 8 (L): H 7.833 7.833 8.354 -0.521 RESID 9 (K): N 120.269 120.269 119.570 0.699 RESID 9 (K): HA 3.906 3.906 3.854 0.052 RESID 9 (K): C 179.263 179.263 178.845 0.418 RESID 9 (K): CA 59.681 59.681 60.274 -0.593 RESID 9 (K): CB 32.402 32.402 32.334 0.068 RESID 9 (K): H 7.761 7.761 8.551 -0.790 RESID 10 (E): N 118.857 118.857 118.634 0.223 RESID 10 (E): HA 3.917 3.917 4.136 -0.219 RESID 10 (E): C 178.431 178.431 178.789 -0.358 RESID 10 (E): CA 59.096 59.096 59.042 0.054 RESID 10 (E): CB 29.673 29.673 29.654 0.019 RESID 10 (E): H 8.185 8.185 7.845 0.340 RESID 11 (A): N 121.104 121.104 123.029 -1.925 RESID 11 (A): HA 4.137 4.137 4.044 0.093 RESID 11 (A): C 181.388 181.388 179.629 1.759 RESID 11 (A): CA 54.994 54.994 55.210 -0.216 RESID 11 (A): CB 18.781 18.781 18.262 0.519 RESID 11 (A): H 8.033 8.033 8.293 -0.260 RESID 12 (K): N 119.390 119.390 118.529 0.861 RESID 12 (K): HA 3.668 3.668 3.940 -0.272 RESID 12 (K): C 177.426 177.426 179.210 -1.784 RESID 12 (K): CA 60.574 60.574 59.907 0.667 RESID 12 (K): CB 33.249 33.249 32.372 0.877 RESID 12 (K): H 8.255 8.255 8.396 -0.141 RESID 13 (E): N 117.859 117.859 119.323 -1.464 RESID 13 (E): HA 3.899 3.899 4.035 -0.136 RESID 13 (E): C 180.314 180.314 179.051 1.263 RESID 13 (E): CA 59.735 59.735 59.225 0.510 RESID 13 (E): CB 29.326 29.326 29.621 -0.295 RESID 13 (E): H 8.014 8.014 7.690 0.324 RESID 14 (K): N 119.181 119.181 119.055 0.126 RESID 14 (K): HA 4.051 4.051 4.113 -0.062 RESID 14 (K): C 179.196 179.196 178.647 0.549 RESID 14 (K): CA 59.052 59.052 59.124 -0.072 RESID 14 (K): CB 32.267 32.267 32.565 -0.298 RESID 14 (K): H 8.445 8.445 8.249 0.196 RESID 15 (A): N 122.007 122.007 121.596 0.411 RESID 15 (A): HA 4.057 4.057 4.029 0.028 RESID 15 (A): CA 55.228 55.228 54.944 0.284 RESID 15 (A): CB 18.899 18.899 18.582 0.317 RESID 15 (A): H 8.100 8.100 7.541 0.559 RESID 16 (I): N 118.275 118.275 117.777 0.498 RESID 16 (I): HA 3.468 3.468 3.616 -0.148 RESID 16 (I): C 177.743 177.743 177.378 0.365 RESID 16 (I): CA 65.811 65.811 61.372 4.439 RESID 16 (I): CB 37.453 37.453 35.589 1.865 RESID 16 (I): H 8.271 8.271 7.388 0.883 RESID 17 (E): N 119.060 119.060 121.138 -2.078 RESID 17 (E): HA 4.003 4.003 3.813 0.190 RESID 17 (E): C 179.285 179.285 178.684 0.601 RESID 17 (E): CA 59.647 59.647 60.235 -0.588 RESID 17 (E): CB 29.316 29.316 29.181 0.135 RESID 17 (E): H 7.811 7.811 7.878 -0.067 RESID 18 (E): N 120.130 120.130 118.755 1.375 RESID 18 (E): HA 3.945 3.945 4.036 -0.091 RESID 18 (E): C 180.066 180.066 179.224 0.842 RESID 18 (E): CA 59.447 59.447 58.987 0.460 RESID 18 (E): CB 29.329 29.329 29.372 -0.042 RESID 18 (E): H 8.175 8.175 7.674 0.501 RESID 19 (L): N 121.175 121.175 120.506 0.669 RESID 19 (L): HA 4.061 4.061 4.062 -0.001 RESID 19 (L): C 179.299 179.299 178.682 0.617 RESID 19 (L): CA 58.931 58.931 57.642 1.289 RESID 19 (L): CB 40.881 40.881 41.324 -0.443 RESID 19 (L): H 8.465 8.465 7.513 0.952 RESID 20 (K): N 119.785 119.785 119.707 0.078 RESID 20 (K): HA 4.293 4.293 4.070 0.223 RESID 20 (K): C 182.165 182.165 179.286 2.879 RESID 20 (K): CA 60.442 60.442 59.456 0.986 RESID 20 (K): CB 32.647 32.647 32.257 0.390 RESID 20 (K): H 8.623 8.623 8.259 0.364 RESID 21 (K): N 121.670 121.670 118.294 3.376 RESID 21 (K): HA 4.038 4.038 4.132 -0.094 RESID 21 (K): C 177.897 177.897 178.306 -0.409 RESID 21 (K): CA 59.163 59.163 58.493 0.670 RESID 21 (K): CB 32.376 32.376 32.373 0.003 RESID 21 (K): H 8.325 8.325 7.698 0.627 RESID 22 (A): N 120.279 120.279 119.300 0.979 RESID 22 (A): HA 4.449 4.449 4.439 0.010 RESID 22 (A): C 177.359 177.359 177.760 -0.401 RESID 22 (A): CA 52.298 52.298 52.398 -0.100 RESID 22 (A): CB 19.367 19.367 19.146 0.221 RESID 22 (A): H 7.529 7.529 7.654 -0.125 RESID 23 (G): N 106.391 106.391 106.368 0.023 RESID 23 (G): C 174.274 174.274 174.357 -0.083 RESID 23 (G): CA 45.309 45.309 44.942 0.367 RESID 23 (G): H 7.906 7.906 7.669 0.237 RESID 24 (I): N 123.587 123.587 123.863 -0.276 RESID 24 (I): HA 4.144 4.144 4.240 -0.096 RESID 24 (I): C 175.473 175.473 175.948 -0.475 RESID 24 (I): CA 60.663 60.663 60.651 0.012 RESID 24 (I): CB 36.812 36.812 37.420 -0.609 RESID 24 (I): H 8.186 8.186 8.379 -0.193 RESID 25 (T): N 114.456 114.456 117.283 -2.827 RESID 25 (T): HA 4.684 4.684 4.474 0.210 RESID 25 (T): C 175.454 175.454 174.205 1.249 RESID 25 (T): CA 60.572 60.572 61.139 -0.567 RESID 25 (T): CB 69.985 69.985 69.281 0.704 RESID 25 (T): H 8.232 8.232 8.488 -0.256 RESID 26 (S): N 116.146 116.146 117.242 -1.096 RESID 26 (S): HA 4.343 4.343 4.385 -0.042 RESID 26 (S): CA 57.276 57.276 57.000 0.276 RESID 26 (S): CB 63.498 63.498 63.254 0.244 RESID 26 (S): H 6.770 6.770 7.657 -0.887 RESID 27 (D): N 128.128 128.128 129.904 -1.776 RESID 27 (D): HA 4.237 4.237 4.103 0.134 RESID 27 (D): C 177.390 177.390 177.460 -0.070 RESID 27 (D): CA 56.869 56.869 56.053 0.816 RESID 27 (D): CB 40.508 40.508 40.570 -0.062 RESID 27 (D): H 8.653 8.653 8.318 0.335 RESID 28 (Y): N 119.704 119.704 121.056 -1.352 RESID 28 (Y): HA 4.131 4.131 3.968 0.163 RESID 28 (Y): C 177.359 177.359 177.313 0.046 RESID 28 (Y): CA 60.799 60.799 61.923 -1.124 RESID 28 (Y): CB 38.514 38.514 38.128 0.386 RESID 28 (Y): H 7.921 7.921 7.666 0.255 RESID 29 (Y): N 116.357 116.357 115.609 0.748 RESID 29 (Y): HA 4.144 4.144 4.152 -0.008 RESID 29 (Y): C 177.875 177.875 178.275 -0.400 RESID 29 (Y): CA 60.010 60.010 60.909 -0.899 RESID 29 (Y): CB 37.657 37.657 38.223 -0.566 RESID 29 (Y): H 7.187 7.187 7.504 -0.317 RESID 30 (F): N 118.689 118.689 117.532 1.157 RESID 30 (F): HA 4.383 4.383 4.252 0.131 RESID 30 (F): CA 58.384 58.384 58.208 0.176 RESID 30 (F): CB 36.284 36.284 37.881 -1.597 RESID 30 (F): H 7.532 7.532 7.687 -0.155 RESID 31 (D): N 119.338 119.338 119.789 -0.451 RESID 31 (D): HA 4.449 4.449 4.425 0.024 RESID 31 (D): C 178.161 178.161 178.328 -0.167 RESID 31 (D): CA 57.220 57.220 57.183 0.037 RESID 31 (D): CB 40.960 40.960 40.838 0.122 RESID 31 (D): H 8.374 8.374 7.954 0.420 RESID 32 (L): N 117.964 117.964 119.544 -1.580 RESID 32 (L): HA 3.839 3.839 4.035 -0.196 RESID 32 (L): C 180.053 180.053 178.911 1.142 RESID 32 (L): CA 57.689 57.689 57.853 -0.164 RESID 32 (L): CB 41.975 41.975 42.034 -0.059 RESID 32 (L): H 7.360 7.360 7.294 0.066 RESID 33 (I): N 118.484 118.484 112.948 5.536 RESID 33 (I): HA 3.610 3.610 3.831 -0.221 RESID 33 (I): C 177.928 177.928 176.393 1.535 RESID 33 (I): CA 63.626 63.626 63.584 0.042 RESID 33 (I): CB 36.505 36.505 37.795 -1.290 RESID 33 (I): H 7.672 7.672 7.407 0.265 RESID 34 (N): N 115.618 115.618 117.334 -1.716 RESID 34 (N): HA 4.510 4.510 4.544 -0.034 RESID 34 (N): C 178.105 178.105 176.951 1.154 RESID 34 (N): CA 55.744 55.744 54.829 0.915 RESID 34 (N): CB 38.580 38.580 38.570 0.010 RESID 34 (N): H 8.278 8.278 7.605 0.673 RESID 35 (K): N 119.231 119.231 120.040 -0.809 RESID 35 (K): HA 4.277 4.277 4.131 0.146 RESID 35 (K): C 177.052 177.052 177.223 -0.171 RESID 35 (K): CA 60.033 60.033 57.895 2.138 RESID 35 (K): CB 33.430 33.430 32.338 1.092 RESID 35 (K): H 7.795 7.795 7.897 -0.102 RESID 36 (A): N 124.933 124.933 122.004 2.929 RESID 36 (A): HA 4.244 4.244 4.245 -0.001 RESID 36 (A): C 177.894 177.894 176.843 1.051 RESID 36 (A): CA 53.353 53.353 51.899 1.454 RESID 36 (A): CB 19.485 19.485 17.251 2.234 RESID 36 (A): H 7.423 7.423 7.523 -0.100 RESID 37 (K): N 116.504 116.504 121.426 -4.922 RESID 37 (K): HA 4.409 4.409 4.059 0.350 RESID 37 (K): C 176.488 176.488 175.877 0.611 RESID 37 (K): CA 56.823 56.823 57.609 -0.786 RESID 37 (K): CB 35.138 35.138 32.684 2.454 RESID 37 (K): H 8.629 8.629 8.058 0.571 RESID 38 (T): N 105.486 105.486 106.703 -1.217 RESID 38 (T): HA 4.833 4.833 4.470 0.363 RESID 38 (T): CA 58.158 58.158 60.000 -1.842 RESID 38 (T): CB 73.152 73.152 71.618 1.534 RESID 38 (T): H 7.383 7.383 7.267 0.116 RESID 39 (V): N 123.989 123.989 122.727 1.262 RESID 39 (V): HA 3.243 3.243 3.625 -0.382 RESID 39 (V): C 177.557 177.557 177.945 -0.388 RESID 39 (V): CA 67.185 67.185 66.485 0.700 RESID 39 (V): CB 31.856 31.856 31.952 -0.096 RESID 39 (V): H 9.111 9.111 8.739 0.372 RESID 40 (E): N 118.944 118.944 119.360 -0.416 RESID 40 (E): HA 4.051 4.051 4.088 -0.037 RESID 40 (E): C 179.673 179.673 179.031 0.642 RESID 40 (E): CA 60.190 60.190 59.434 0.756 RESID 40 (E): CB 28.457 28.457 29.108 -0.651 RESID 40 (E): H 9.090 9.090 8.889 0.201 RESID 41 (G): N 110.034 110.034 108.533 1.501 RESID 41 (G): CA 46.673 46.673 47.111 -0.438 RESID 41 (G): H 8.397 8.397 7.945 0.452 RESID 42 (V): N 123.405 123.405 121.693 1.712 RESID 42 (V): HA 3.376 3.376 3.528 -0.152 RESID 42 (V): CA 67.065 67.065 66.612 0.453 RESID 42 (V): CB 31.555 31.555 31.653 -0.098 RESID 42 (V): H 8.066 8.066 7.522 0.544 RESID 43 (N): N 117.009 117.009 117.607 -0.598 RESID 43 (N): HA 4.330 4.330 4.402 -0.072 RESID 43 (N): CA 55.931 55.931 56.083 -0.152 RESID 43 (N): CB 38.587 38.587 38.366 0.221 RESID 43 (N): H 8.096 8.096 7.673 0.423 RESID 44 (A): N 122.044 122.044 122.929 -0.885 RESID 44 (A): HA 4.210 4.210 4.088 0.122 RESID 44 (A): C 181.094 181.094 179.832 1.262 RESID 44 (A): CA 54.877 54.877 54.910 -0.033 RESID 44 (A): CB 18.430 18.430 18.461 -0.031 RESID 44 (A): H 8.256 8.256 8.059 0.197 RESID 45 (L): N 120.165 120.165 118.543 1.622 RESID 45 (L): HA 4.144 4.144 3.935 0.209 RESID 45 (L): C 178.439 178.439 179.443 -1.004 RESID 45 (L): CA 57.338 57.338 57.795 -0.457 RESID 45 (L): CB 42.923 42.923 41.734 1.189 RESID 45 (L): H 7.731 7.731 8.571 -0.840 RESID 46 (K): N 119.132 119.132 119.121 0.011 RESID 46 (K): HA 3.707 3.707 3.867 -0.160 RESID 46 (K): C 177.322 177.322 178.127 -0.805 RESID 46 (K): CA 60.539 60.539 59.420 1.119 RESID 46 (K): CB 31.289 31.289 32.094 -0.805 RESID 46 (K): H 8.391 8.391 7.783 0.608 RESID 47 (D): N 117.066 117.066 119.320 -2.254 RESID 47 (D): HA 4.343 4.343 4.305 0.038 RESID 47 (D): C 178.602 178.602 178.249 0.353 RESID 47 (D): CA 57.309 57.309 57.591 -0.282 RESID 47 (D): CB 40.374 40.374 40.672 -0.298 RESID 47 (D): H 7.945 7.945 8.055 -0.110 RESID 48 (E): N 119.390 119.390 118.765 0.625 RESID 48 (E): HA 3.998 3.998 4.034 -0.036 RESID 48 (E): C 179.248 179.248 179.143 0.105 RESID 48 (E): CA 59.478 59.478 58.996 0.482 RESID 48 (E): CB 29.395 29.395 29.624 -0.229 RESID 48 (E): H 7.714 7.714 7.693 0.021 RESID 49 (I): N 120.241 120.241 119.068 1.173 RESID 49 (I): HA 3.548 3.548 3.798 -0.250 RESID 49 (I): C 177.903 177.903 178.065 -0.162 RESID 49 (I): CA 64.421 64.421 62.627 1.794 RESID 49 (I): CB 38.417 38.417 37.416 1.001 RESID 49 (I): H 8.255 8.255 7.915 0.340 RESID 50 (L): N 117.521 117.521 120.332 -2.811 RESID 50 (L): HA 4.051 4.051 4.155 -0.104 RESID 50 (L): CA 56.196 56.196 57.347 -1.151 RESID 50 (L): CB 41.975 41.975 42.376 -0.401 RESID 50 (L): H 7.948 7.948 8.353 -0.405 RESID 51 (K): N 118.313 118.313 117.745 0.568 RESID 51 (K): HA 4.250 4.250 4.169 0.081 RESID 51 (K): CB 32.727 32.727 32.869 -0.142 RESID 51 (K): H 7.400 7.400 7.867 -0.467 N HA C CA CB H RESID 3 (I): 2.110 0.705 -0.466 -3.075 0.754 0.440 RESID 4 (D): 1.803 0.113 -0.486 -1.208 1.231 -0.469 RESID 5 (E): 0.645 -0.021 -0.152 -0.035 -0.109 0.458 RESID 6 (W): 1.953 -0.031 -1.088 1.113 -0.087 0.029 RESID 7 (L): -0.379 -0.121 0.720 -0.171 0.391 -0.088 RESID 8 (L): 0.852 0.014 -0.979 -0.254 0.469 -0.521 RESID 9 (K): 0.699 0.052 0.418 -0.593 0.068 -0.790 RESID 10 (E): 0.223 -0.219 -0.358 0.054 0.019 0.340 RESID 11 (A): -1.925 0.093 1.759 -0.216 0.519 -0.260 RESID 12 (K): 0.861 -0.272 -1.784 0.667 0.877 -0.141 RESID 13 (E): -1.464 -0.136 1.263 0.510 -0.295 0.324 RESID 14 (K): 0.126 -0.062 0.549 -0.072 -0.298 0.196 RESID 15 (A): 0.411 0.028 ----- 0.284 0.317 0.559 RESID 16 (I): 0.498 -0.148 0.365 4.439 1.865 0.883 RESID 17 (E): -2.078 0.190 0.601 -0.588 0.135 -0.067 RESID 18 (E): 1.375 -0.091 0.842 0.460 -0.042 0.501 RESID 19 (L): 0.669 -0.001 0.617 1.289 -0.443 0.952 RESID 20 (K): 0.078 0.223 2.879 0.986 0.390 0.364 RESID 21 (K): 3.376 -0.094 -0.409 0.670 0.003 0.627 RESID 22 (A): 0.979 0.010 -0.401 -0.100 0.221 -0.125 RESID 23 (G): 0.023 ----- -0.083 0.367 ----- 0.237 RESID 24 (I): -0.276 -0.096 -0.475 0.012 -0.609 -0.193 RESID 25 (T): -2.827 0.210 1.249 -0.567 0.704 -0.256 RESID 26 (S): -1.096 -0.042 ----- 0.276 0.244 -0.887 RESID 27 (D): -1.776 0.134 -0.070 0.816 -0.062 0.335 RESID 28 (Y): -1.352 0.163 0.046 -1.124 0.386 0.255 RESID 29 (Y): 0.748 -0.008 -0.400 -0.899 -0.566 -0.317 RESID 30 (F): 1.157 0.131 ----- 0.176 -1.597 -0.155 RESID 31 (D): -0.451 0.024 -0.167 0.037 0.122 0.420 RESID 32 (L): -1.580 -0.196 1.142 -0.164 -0.059 0.066 RESID 33 (I): 5.536 -0.221 1.535 0.042 -1.290 0.265 RESID 34 (N): -1.716 -0.034 1.154 0.915 0.010 0.673 RESID 35 (K): -0.809 0.146 -0.171 2.138 1.092 -0.102 RESID 36 (A): 2.929 -0.001 1.051 1.454 2.234 -0.100 RESID 37 (K): -4.922 0.350 0.611 -0.786 2.454 0.571 RESID 38 (T): -1.217 0.363 ----- -1.842 1.534 0.116 RESID 39 (V): 1.262 -0.382 -0.388 0.700 -0.096 0.372 RESID 40 (E): -0.416 -0.037 0.642 0.756 -0.651 0.201 RESID 41 (G): 1.501 ----- ----- -0.438 ----- 0.452 RESID 42 (V): 1.712 -0.152 ----- 0.453 -0.098 0.544 RESID 43 (N): -0.598 -0.072 ----- -0.152 0.221 0.423 RESID 44 (A): -0.885 0.122 1.262 -0.033 -0.031 0.197 RESID 45 (L): 1.622 0.209 -1.004 -0.457 1.189 -0.840 RESID 46 (K): 0.011 -0.160 -0.805 1.119 -0.805 0.608 RESID 47 (D): -2.254 0.038 0.353 -0.282 -0.298 -0.110 RESID 48 (E): 0.625 -0.036 0.105 0.482 -0.229 0.021 RESID 49 (I): 1.173 -0.250 -0.162 1.794 1.001 0.340 RESID 50 (L): -2.811 -0.104 ----- -1.151 -0.401 -0.405 RESID 51 (K): 0.568 0.081 ----- ----- -0.142 -0.467 DATA CS_STAT_INFO N RMS: 1.764 ppm Count: 49 Average Difference: -0.096 +/- 1.780 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 52 Average Difference: -0.041 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 41 Average Difference: -0.262 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 49 Average Difference: -0.219 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 0.822 ppm Count: 48 Average Difference: -0.196 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 49 Average Difference: -0.112 +/- 0.429 ppm