For BMRB entry 18710: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.058 0.188 RESID 3 (K): C 176.970 176.970 178.018 -1.048 RESID 3 (K): CA 57.314 57.314 59.766 -2.452 RESID 3 (K): CB 32.511 32.511 32.255 0.257 RESID 4 (C): N 117.663 117.663 114.127 3.536 RESID 4 (C): HA 4.614 4.614 4.456 0.158 RESID 4 (C): C 174.336 174.336 175.435 -1.099 RESID 4 (C): CA 57.281 57.281 59.370 -2.089 RESID 4 (C): CB 41.329 41.329 25.920 15.409 RESID 4 (C): H 8.552 8.552 8.464 0.088 RESID 5 (K): N 118.468 118.468 121.042 -2.574 RESID 5 (K): HA 5.519 5.519 4.583 0.936 RESID 5 (K): C 176.806 176.806 175.789 1.017 RESID 5 (K): CA 54.755 54.755 55.062 -0.307 RESID 5 (K): CB 34.548 34.548 31.163 3.385 RESID 5 (K): H 8.067 8.067 7.635 0.432 RESID 6 (K): N 121.028 121.028 125.372 -4.344 RESID 6 (K): HA 4.716 4.716 4.612 0.104 RESID 6 (K): C 176.149 176.149 174.301 1.848 RESID 6 (K): CA 55.267 55.267 54.928 0.339 RESID 6 (K): CB 36.779 36.779 35.789 0.990 RESID 6 (K): H 9.043 9.043 8.789 0.254 RESID 7 (V): N 128.686 128.686 123.119 5.567 RESID 7 (V): HA 3.897 3.897 4.337 -0.440 RESID 7 (V): C 175.013 175.013 175.087 -0.074 RESID 7 (V): CA 63.816 63.816 60.041 3.775 RESID 7 (V): CB 33.142 33.142 33.451 -0.309 RESID 7 (V): H 8.991 8.991 8.468 0.523 RESID 8 (Y): N 129.909 129.909 126.241 3.668 RESID 8 (Y): HA 4.371 4.371 4.888 -0.517 RESID 8 (Y): C 175.018 175.018 174.423 0.595 RESID 8 (Y): CA 55.387 55.387 56.783 -1.396 RESID 8 (Y): CB 35.820 35.820 39.611 -3.791 RESID 8 (Y): H 9.265 9.265 7.875 1.390 RESID 9 (E): N 131.262 131.262 125.058 6.204 RESID 9 (E): HA 4.111 4.111 3.813 0.298 RESID 9 (E): C 177.071 177.071 177.185 -0.114 RESID 9 (E): CA 58.159 58.159 57.441 0.718 RESID 9 (E): CB 29.088 29.088 29.879 -0.791 RESID 9 (E): H 9.217 9.217 8.667 0.550 RESID 10 (N): N 115.995 115.995 115.463 0.532 RESID 10 (N): HA 4.354 4.354 4.465 -0.111 RESID 10 (N): C 174.465 174.465 174.605 -0.140 RESID 10 (N): CA 54.501 54.501 55.348 -0.847 RESID 10 (N): CB 37.072 37.072 37.659 -0.587 RESID 10 (N): H 9.445 9.445 8.523 0.922 RESID 11 (Y): N 122.981 122.981 118.275 4.706 RESID 11 (Y): HA 4.108 4.108 4.970 -0.862 RESID 11 (Y): CA 57.395 57.395 54.266 3.129 RESID 11 (Y): CB 39.300 39.300 38.194 1.106 RESID 11 (Y): H 7.533 7.533 8.055 -0.522 RESID 12 (P): HA 4.408 4.408 4.200 0.208 RESID 12 (P): C 176.771 176.771 177.739 -0.968 RESID 12 (P): CA 62.008 62.008 61.986 0.022 RESID 12 (P): CB 30.318 30.318 32.428 -2.110 RESID 13 (V): N 124.171 124.171 115.839 8.332 RESID 13 (V): HA 3.784 3.784 3.841 -0.057 RESID 13 (V): C 178.748 178.748 177.269 1.479 RESID 13 (V): CA 65.650 65.650 65.053 0.597 RESID 13 (V): CB 31.465 31.465 31.416 0.049 RESID 13 (V): H 8.195 8.195 8.384 -0.189 RESID 14 (S): N 118.320 118.320 116.487 1.833 RESID 14 (S): HA 4.092 4.092 4.154 -0.062 RESID 14 (S): C 177.862 177.862 176.805 1.057 RESID 14 (S): CA 61.300 61.300 61.650 -0.350 RESID 14 (S): CB 61.302 61.302 62.447 -1.145 RESID 14 (S): H 8.577 8.577 8.262 0.315 RESID 15 (K): N 121.997 121.997 119.912 2.085 RESID 15 (K): HA 4.003 4.003 4.354 -0.351 RESID 15 (K): C 178.744 178.744 177.901 0.843 RESID 15 (K): CA 59.710 59.710 58.415 1.295 RESID 15 (K): CB 31.387 31.387 32.673 -1.286 RESID 15 (K): H 7.886 7.886 7.725 0.161 RESID 16 (C): N 115.824 115.824 119.848 -4.024 RESID 16 (C): HA 4.700 4.700 4.417 0.283 RESID 16 (C): C 175.843 175.843 176.270 -0.427 RESID 16 (C): CA 58.052 58.052 60.534 -2.482 RESID 16 (C): CB 40.413 40.413 25.435 14.978 RESID 16 (C): H 7.848 7.848 8.250 -0.402 RESID 17 (Q): N 115.165 115.165 117.489 -2.324 RESID 17 (Q): HA 4.152 4.152 4.083 0.069 RESID 17 (Q): C 175.310 175.310 176.471 -1.161 RESID 17 (Q): CA 56.249 56.249 57.645 -1.397 RESID 17 (Q): CB 28.656 28.656 28.851 -0.195 RESID 17 (Q): H 7.398 7.398 7.941 -0.543 RESID 18 (L): N 121.702 121.702 119.522 2.180 RESID 18 (L): HA 4.483 4.483 4.583 -0.100 RESID 18 (L): C 176.211 176.211 176.431 -0.220 RESID 18 (L): CA 53.369 53.369 53.396 -0.027 RESID 18 (L): CB 42.178 42.178 43.034 -0.856 RESID 18 (L): H 7.354 7.354 8.105 -0.751 RESID 19 (A): N 128.501 128.501 128.095 0.406 RESID 19 (A): HA 4.075 4.075 3.907 0.168 RESID 19 (A): C 179.107 179.107 177.823 1.284 RESID 19 (A): CA 53.898 53.898 54.715 -0.817 RESID 19 (A): CB 17.999 17.999 18.754 -0.755 RESID 19 (A): H 8.735 8.735 8.878 -0.143 RESID 20 (N): N 116.786 116.786 113.253 3.533 RESID 20 (N): HA 4.578 4.578 4.577 0.001 RESID 20 (N): C 174.900 174.900 176.556 -1.656 RESID 20 (N): CA 55.138 55.138 54.575 0.563 RESID 20 (N): CB 39.323 39.323 37.885 1.438 RESID 20 (N): H 9.284 9.284 8.103 1.181 RESID 21 (Q): N 123.178 123.178 121.433 1.745 RESID 21 (Q): HA 3.777 3.777 4.090 -0.313 RESID 21 (Q): C 176.327 176.327 177.366 -1.039 RESID 21 (Q): CA 59.469 59.469 58.672 0.797 RESID 21 (Q): CB 29.438 29.438 28.745 0.693 RESID 21 (Q): H 7.696 7.696 8.554 -0.858 RESID 22 (C): N 119.327 119.327 118.833 0.494 RESID 22 (C): HA 4.254 4.254 4.297 -0.043 RESID 22 (C): C 175.955 175.955 177.239 -1.284 RESID 22 (C): CA 58.392 58.392 63.544 -5.152 RESID 22 (C): CB 38.574 38.574 25.868 12.706 RESID 22 (C): H 8.495 8.495 7.918 0.577 RESID 23 (N): N 119.489 119.489 118.361 1.128 RESID 23 (N): HA 3.765 3.765 4.432 -0.667 RESID 23 (N): C 175.773 175.773 177.599 -1.826 RESID 23 (N): CA 57.865 57.865 56.356 1.508 RESID 23 (N): CB 39.261 39.261 37.209 2.052 RESID 23 (N): H 8.224 8.224 8.731 -0.507 RESID 24 (Y): N 118.459 118.459 120.980 -2.521 RESID 24 (Y): HA 3.826 3.826 4.121 -0.295 RESID 24 (Y): C 178.310 178.310 178.238 0.072 RESID 24 (Y): CA 61.740 61.740 62.023 -0.283 RESID 24 (Y): CB 38.570 38.570 38.048 0.522 RESID 24 (Y): H 8.296 8.296 7.784 0.512 RESID 25 (D): N 119.944 119.944 119.650 0.294 RESID 25 (D): HA 4.604 4.604 4.430 0.174 RESID 25 (D): C 179.719 179.719 179.144 0.575 RESID 25 (D): CA 57.604 57.604 57.312 0.292 RESID 25 (D): CB 40.384 40.384 40.207 0.177 RESID 25 (D): H 9.105 9.105 8.483 0.622 RESID 26 (C): N 120.503 120.503 119.483 1.020 RESID 26 (C): HA 4.077 4.077 4.522 -0.445 RESID 26 (C): C 177.789 177.789 177.919 -0.130 RESID 26 (C): CA 60.528 60.528 62.503 -1.975 RESID 26 (C): CB 36.640 36.640 26.591 10.049 RESID 26 (C): H 9.403 9.403 9.220 0.183 RESID 27 (K): N 119.866 119.866 120.219 -0.353 RESID 27 (K): HA 4.003 4.003 4.188 -0.185 RESID 27 (K): C 177.792 177.792 179.024 -1.232 RESID 27 (K): CA 59.710 59.710 59.309 0.400 RESID 27 (K): CB 32.202 32.202 32.570 -0.368 RESID 27 (K): H 7.652 7.652 8.460 -0.808 RESID 28 (L): N 119.921 119.921 119.581 0.340 RESID 28 (L): HA 4.021 4.021 3.941 0.080 RESID 28 (L): C 178.369 178.369 177.650 0.719 RESID 28 (L): CA 57.501 57.501 56.908 0.593 RESID 28 (L): CB 42.271 42.271 41.991 0.280 RESID 28 (L): H 8.129 8.129 8.306 -0.177 RESID 29 (D): N 117.215 117.215 117.536 -0.321 RESID 29 (D): HA 4.383 4.383 4.468 -0.085 RESID 29 (D): C 178.274 178.274 176.954 1.320 RESID 29 (D): CA 56.076 56.076 56.052 0.024 RESID 29 (D): CB 40.360 40.360 41.214 -0.854 RESID 29 (D): H 9.053 9.053 8.383 0.670 RESID 30 (K): N 111.912 111.912 115.731 -3.819 RESID 30 (K): HA 4.445 4.445 4.373 0.072 RESID 30 (K): C 176.629 176.629 176.101 0.528 RESID 30 (K): CA 52.979 52.979 55.008 -2.029 RESID 30 (K): CB 31.678 31.678 33.478 -1.800 RESID 30 (K): H 6.601 6.601 7.557 -0.956 RESID 31 (H): N 112.584 112.584 114.775 -2.191 RESID 31 (H): HA 4.560 4.560 4.379 0.181 RESID 31 (H): C 174.202 174.202 174.051 0.151 RESID 31 (H): CA 56.134 56.134 56.820 -0.686 RESID 31 (H): CB 25.610 25.610 26.083 -0.473 RESID 31 (H): H 6.937 6.937 7.651 -0.714 RESID 32 (A): N 120.390 120.390 121.939 -1.549 RESID 32 (A): HA 4.053 4.053 4.403 -0.350 RESID 32 (A): C 175.340 175.340 176.982 -1.642 RESID 32 (A): CA 50.608 50.608 51.898 -1.290 RESID 32 (A): CB 18.912 18.912 21.075 -2.163 RESID 32 (A): H 7.639 7.639 8.100 -0.461 RESID 33 (R): N 116.855 116.855 117.135 -0.280 RESID 33 (R): HA 4.091 4.091 4.640 -0.549 RESID 33 (R): C 176.630 176.630 177.629 -0.999 RESID 33 (R): CA 57.938 57.938 58.508 -0.570 RESID 33 (R): CB 30.555 30.555 31.924 -1.369 RESID 33 (R): H 8.270 8.270 8.243 0.027 RESID 34 (S): N 109.872 109.872 112.164 -2.292 RESID 34 (S): HA 4.563 4.563 4.563 0.000 RESID 34 (S): C 173.047 173.047 173.783 -0.736 RESID 34 (S): CA 57.747 57.747 57.912 -0.165 RESID 34 (S): CB 65.477 65.477 65.011 0.466 RESID 34 (S): H 8.073 8.073 8.051 0.022 RESID 35 (G): N 107.697 107.697 111.299 -3.602 RESID 35 (G): C 170.741 170.741 174.357 -3.616 RESID 35 (G): CA 46.918 46.918 46.256 0.662 RESID 35 (G): H 8.869 8.869 8.274 0.595 RESID 36 (E): N 118.971 118.971 119.557 -0.586 RESID 36 (E): HA 4.152 4.152 4.437 -0.285 RESID 36 (E): C 173.995 173.995 176.182 -2.187 RESID 36 (E): CA 55.491 55.491 55.401 0.090 RESID 36 (E): CB 32.274 32.274 32.217 0.057 RESID 36 (E): H 8.226 8.226 7.817 0.409 RESID 37 (C): N 120.679 120.679 120.851 -0.172 RESID 37 (C): HA 6.114 6.114 4.918 1.196 RESID 37 (C): C 173.692 173.692 174.563 -0.871 RESID 37 (C): CA 56.316 56.316 59.025 -2.709 RESID 37 (C): CB 45.938 45.938 28.134 17.804 RESID 37 (C): H 8.851 8.851 8.594 0.257 RESID 38 (F): N 120.484 120.484 119.578 0.906 RESID 38 (F): HA 4.675 4.675 4.696 -0.021 RESID 38 (F): C 175.480 175.480 173.884 1.596 RESID 38 (F): CA 56.738 56.738 56.490 0.248 RESID 38 (F): CB 43.780 43.780 42.951 0.829 RESID 38 (F): H 9.072 9.072 8.403 0.669 RESID 39 (Y): N 122.666 122.666 119.846 2.820 RESID 39 (Y): HA 4.788 4.788 5.069 -0.281 RESID 39 (Y): C 176.738 176.738 175.735 1.003 RESID 39 (Y): CA 58.938 58.938 57.913 1.025 RESID 39 (Y): CB 40.260 40.260 39.257 1.003 RESID 39 (Y): H 9.002 9.002 8.769 0.233 RESID 40 (D): N 123.525 123.525 124.560 -1.035 RESID 40 (D): HA 4.688 4.688 4.775 -0.087 RESID 40 (D): C 178.719 178.719 177.394 1.325 RESID 40 (D): CA 52.230 52.230 52.336 -0.106 RESID 40 (D): CB 40.964 40.964 41.951 -0.987 RESID 40 (D): H 8.707 8.707 8.062 0.645 RESID 41 (E): N 118.054 118.054 120.021 -1.967 RESID 41 (E): HA 4.149 4.149 4.160 -0.011 RESID 41 (E): C 177.487 177.487 176.868 0.619 RESID 41 (E): CA 58.920 58.920 59.236 -0.317 RESID 41 (E): CB 28.653 28.653 29.291 -0.638 RESID 41 (E): H 9.098 9.098 8.903 0.195 RESID 42 (K): N 120.287 120.287 117.122 3.165 RESID 42 (K): HA 4.371 4.371 4.475 -0.104 RESID 42 (K): C 175.319 175.319 175.650 -0.331 RESID 42 (K): CA 55.387 55.387 55.587 -0.200 RESID 42 (K): CB 31.935 31.935 32.010 -0.074 RESID 42 (K): H 8.104 8.104 7.911 0.193 RESID 43 (R): N 113.150 113.150 116.933 -3.783 RESID 43 (R): HA 3.574 3.574 4.107 -0.533 RESID 43 (R): C 174.823 174.823 174.754 0.069 RESID 43 (R): CA 57.119 57.119 57.556 -0.437 RESID 43 (R): CB 25.584 25.584 28.783 -3.199 RESID 43 (R): H 8.305 8.305 7.727 0.578 RESID 44 (N): N 118.284 118.284 114.722 3.562 RESID 44 (N): HA 4.954 4.954 4.795 0.159 RESID 44 (N): C 174.806 174.806 174.939 -0.133 RESID 44 (N): CA 52.653 52.653 52.043 0.610 RESID 44 (N): CB 39.081 39.081 39.749 -0.668 RESID 44 (N): H 8.771 8.771 8.021 0.750 RESID 45 (L): N 126.852 126.852 123.600 3.252 RESID 45 (L): HA 4.040 4.040 4.321 -0.281 RESID 45 (L): C 175.554 175.554 176.229 -0.675 RESID 45 (L): CA 55.030 55.030 54.517 0.513 RESID 45 (L): CB 42.855 42.855 40.723 2.132 RESID 45 (L): H 8.740 8.740 8.495 0.245 RESID 46 (Q): N 120.892 120.892 121.406 -0.514 RESID 46 (Q): HA 4.640 4.640 4.478 0.162 RESID 46 (Q): C 174.603 174.603 175.163 -0.560 RESID 46 (Q): CA 53.797 53.797 53.449 0.348 RESID 46 (Q): CB 32.400 32.400 30.425 1.975 RESID 46 (Q): H 8.462 8.462 8.352 0.110 RESID 47 (C): N 122.189 122.189 124.536 -2.347 RESID 47 (C): HA 4.754 4.754 4.262 0.492 RESID 47 (C): C 171.892 171.892 174.487 -2.595 RESID 47 (C): CA 55.011 55.011 59.943 -4.932 RESID 47 (C): CB 38.063 38.063 25.351 12.712 RESID 47 (C): H 9.292 9.292 8.915 0.377 RESID 48 (I): N 129.091 129.091 126.399 2.692 RESID 48 (I): HA 4.270 4.270 4.680 -0.410 RESID 48 (I): C 175.922 175.922 175.416 0.506 RESID 48 (I): CA 60.331 60.331 60.244 0.087 RESID 48 (I): CB 37.963 37.963 39.587 -1.624 RESID 48 (I): H 8.724 8.724 8.971 -0.247 RESID 49 (C): N 126.727 126.727 128.556 -1.829 RESID 49 (C): HA 5.228 5.228 4.326 0.902 RESID 49 (C): C 172.511 172.511 173.507 -0.996 RESID 49 (C): CA 51.590 51.590 59.298 -7.708 RESID 49 (C): CB 35.534 35.534 26.575 8.959 RESID 49 (C): H 8.457 8.457 8.840 -0.383 RESID 50 (D): N 122.574 122.574 125.643 -3.069 RESID 50 (D): HA 5.510 5.510 4.855 0.655 RESID 50 (D): C 176.217 176.217 175.621 0.596 RESID 50 (D): CA 52.083 52.083 52.269 -0.186 RESID 50 (D): CB 42.870 42.870 41.808 1.062 RESID 50 (D): H 8.896 8.896 8.625 0.271 RESID 51 (Y): N 125.641 125.641 124.078 1.563 RESID 51 (Y): HA 4.116 4.116 4.715 -0.599 RESID 51 (Y): C 175.491 175.491 174.608 0.883 RESID 51 (Y): CA 59.295 59.295 57.987 1.308 RESID 51 (Y): CB 38.540 38.540 36.784 1.756 RESID 51 (Y): H 9.819 9.819 7.691 2.128 RESID 52 (C): N 121.040 121.040 117.533 3.507 RESID 52 (C): HA 4.372 4.372 4.576 -0.204 RESID 52 (C): C 173.129 173.129 173.871 -0.742 RESID 52 (C): CA 55.025 55.025 58.382 -3.357 RESID 52 (C): CB 44.241 44.241 30.534 13.707 RESID 52 (C): H 9.700 9.700 7.733 1.967 RESID 53 (E): N 121.628 121.628 121.639 -0.011 RESID 53 (E): HA 4.265 4.265 4.362 -0.097 RESID 53 (E): C 174.253 174.253 175.930 -1.677 RESID 53 (E): CA 55.200 55.200 55.888 -0.688 RESID 53 (E): CB 31.198 31.198 27.888 3.310 RESID 53 (E): H 8.466 8.466 8.665 -0.199 N HA C CA CB H RESID 4 (C): 3.536 0.158 -1.099 -2.089 15.409 0.088 RESID 5 (K): -2.574 0.936 1.017 -0.307 3.385 0.432 RESID 6 (K): -4.344 0.104 1.848 0.339 0.990 0.254 RESID 7 (V): 5.567 -0.440 -0.074 3.775 -0.309 0.523 RESID 8 (Y): 3.668 -0.517 0.595 -1.396 -3.791 1.390 RESID 9 (E): 6.204 0.298 -0.114 0.718 -0.791 0.550 RESID 10 (N): 0.532 -0.111 -0.140 -0.847 -0.587 0.922 RESID 11 (Y): 4.706 -0.862 ----- 3.129 1.106 -0.522 RESID 12 (P): ----- 0.208 -0.968 0.022 -2.110 ----- RESID 13 (V): 8.332 -0.057 1.479 0.597 0.049 -0.189 RESID 14 (S): 1.833 -0.062 1.057 -0.350 -1.145 0.315 RESID 15 (K): 2.085 -0.351 0.843 1.295 -1.286 0.161 RESID 16 (C): -4.024 0.283 -0.427 -2.482 14.978 -0.402 RESID 17 (Q): -2.324 0.069 -1.161 -1.397 -0.195 -0.543 RESID 18 (L): 2.180 -0.100 -0.220 -0.027 -0.856 -0.751 RESID 19 (A): 0.406 0.168 1.284 -0.817 -0.755 -0.143 RESID 20 (N): 3.533 0.001 -1.656 0.563 1.438 1.181 RESID 21 (Q): 1.745 -0.313 -1.039 0.797 0.693 -0.858 RESID 22 (C): 0.494 -0.043 -1.284 -5.152 12.706 0.577 RESID 23 (N): 1.128 -0.667 -1.826 1.508 2.052 -0.507 RESID 24 (Y): -2.521 -0.295 0.072 -0.283 0.522 0.512 RESID 25 (D): 0.294 0.174 0.575 0.292 0.177 0.622 RESID 26 (C): 1.020 -0.445 -0.130 -1.975 10.049 0.183 RESID 27 (K): -0.353 -0.185 -1.232 0.400 -0.368 -0.808 RESID 28 (L): 0.340 0.080 0.719 0.593 0.280 -0.177 RESID 29 (D): -0.321 -0.085 1.320 0.024 -0.854 0.670 RESID 30 (K): -3.819 0.072 0.528 -2.029 -1.800 -0.956 RESID 31 (H): -2.191 0.181 0.151 -0.686 -0.473 -0.714 RESID 32 (A): -1.549 -0.350 -1.642 -1.290 -2.163 -0.461 RESID 33 (R): -0.280 -0.549 -0.999 -0.570 -1.369 0.027 RESID 34 (S): -2.292 0.000 -0.736 -0.165 0.466 0.022 RESID 35 (G): -3.602 ----- -3.616 0.662 ----- 0.595 RESID 36 (E): -0.586 -0.285 -2.187 0.090 0.057 0.409 RESID 37 (C): -0.172 1.196 -0.871 -2.709 17.804 0.257 RESID 38 (F): 0.906 -0.021 1.596 0.248 0.829 0.669 RESID 39 (Y): 2.820 -0.281 1.003 1.025 1.003 0.233 RESID 40 (D): -1.035 -0.087 1.325 -0.106 -0.987 0.645 RESID 41 (E): -1.967 -0.011 0.619 -0.317 -0.638 0.195 RESID 42 (K): 3.165 -0.104 -0.331 -0.200 -0.074 0.193 RESID 43 (R): -3.783 -0.533 0.069 -0.437 -3.199 0.578 RESID 44 (N): 3.562 0.159 -0.133 0.610 -0.668 0.750 RESID 45 (L): 3.252 -0.281 -0.675 0.513 2.132 0.245 RESID 46 (Q): -0.514 0.162 -0.560 0.348 1.975 0.110 RESID 47 (C): -2.347 0.492 -2.595 -4.932 12.712 0.377 RESID 48 (I): 2.692 -0.410 0.506 0.087 -1.624 -0.247 RESID 49 (C): -1.829 0.902 -0.996 -7.708 8.959 -0.383 RESID 50 (D): -3.069 0.655 0.596 -0.186 1.062 0.271 RESID 51 (Y): 1.563 -0.599 0.883 1.308 1.756 2.128 RESID 52 (C): 3.507 -0.204 -0.742 -3.357 13.707 1.967 RESID 53 (E): -0.011 -0.097 -1.677 -0.688 3.310 -0.199 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 49 Average Difference: -0.481 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 52 Average Difference: 0.009 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 50 Average Difference: 0.242 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.965 ppm Count: 51 Average Difference: 0.510 +/- 1.917 ppm DATA CS_STAT_INFO CB RMS: 5.598 ppm Count: 50 Average Difference: -2.076 +/- 5.252 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 49 Average Difference: -0.208 +/- 0.654 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.114 0.132 RESID 3 (K): C 176.970 176.970 177.603 -0.633 RESID 3 (K): CA 57.314 57.314 58.754 -1.440 RESID 3 (K): CB 32.511 32.511 31.815 0.696 RESID 4 (C): N 117.663 117.663 114.860 2.803 RESID 4 (C): HA 4.614 4.614 4.416 0.198 RESID 4 (C): C 174.336 174.336 175.467 -1.131 RESID 4 (C): CA 57.281 57.281 59.209 -1.928 RESID 4 (C): CB 41.329 41.329 26.198 15.131 RESID 4 (C): H 8.552 8.552 8.314 0.238 RESID 5 (K): N 118.468 118.468 121.019 -2.551 RESID 5 (K): HA 5.519 5.519 4.696 0.823 RESID 5 (K): C 176.806 176.806 175.811 0.995 RESID 5 (K): CA 54.755 54.755 55.136 -0.381 RESID 5 (K): CB 34.548 34.548 31.166 3.382 RESID 5 (K): H 8.067 8.067 7.577 0.490 RESID 6 (K): N 121.028 121.028 125.035 -4.007 RESID 6 (K): HA 4.716 4.716 4.656 0.060 RESID 6 (K): C 176.149 176.149 174.491 1.658 RESID 6 (K): CA 55.267 55.267 54.998 0.269 RESID 6 (K): CB 36.779 36.779 36.102 0.677 RESID 6 (K): H 9.043 9.043 8.832 0.211 RESID 7 (V): N 128.686 128.686 123.319 5.367 RESID 7 (V): HA 3.897 3.897 4.334 -0.437 RESID 7 (V): C 175.013 175.013 174.834 0.179 RESID 7 (V): CA 63.816 63.816 60.422 3.394 RESID 7 (V): CB 33.142 33.142 33.394 -0.252 RESID 7 (V): H 8.991 8.991 8.557 0.434 RESID 8 (Y): N 129.909 129.909 125.698 4.211 RESID 8 (Y): HA 4.371 4.371 4.903 -0.532 RESID 8 (Y): C 175.018 175.018 174.469 0.549 RESID 8 (Y): CA 55.387 55.387 56.703 -1.317 RESID 8 (Y): CB 35.820 35.820 39.488 -3.668 RESID 8 (Y): H 9.265 9.265 7.926 1.339 RESID 9 (E): N 131.262 131.262 125.078 6.184 RESID 9 (E): HA 4.111 4.111 3.829 0.282 RESID 9 (E): C 177.071 177.071 177.202 -0.131 RESID 9 (E): CA 58.159 58.159 57.432 0.727 RESID 9 (E): CB 29.088 29.088 29.895 -0.808 RESID 9 (E): H 9.217 9.217 8.674 0.543 RESID 10 (N): N 115.995 115.995 115.477 0.518 RESID 10 (N): HA 4.354 4.354 4.466 -0.112 RESID 10 (N): C 174.465 174.465 174.619 -0.154 RESID 10 (N): CA 54.501 54.501 55.349 -0.848 RESID 10 (N): CB 37.072 37.072 37.678 -0.606 RESID 10 (N): H 9.445 9.445 8.520 0.925 RESID 11 (Y): N 122.981 122.981 118.942 4.039 RESID 11 (Y): HA 4.108 4.108 5.017 -0.909 RESID 11 (Y): CA 57.395 57.395 54.368 3.027 RESID 11 (Y): CB 39.300 39.300 38.353 0.947 RESID 11 (Y): H 7.533 7.533 8.052 -0.519 RESID 12 (P): HA 4.408 4.408 4.154 0.254 RESID 12 (P): C 176.771 176.771 177.743 -0.972 RESID 12 (P): CA 62.008 62.008 61.865 0.143 RESID 12 (P): CB 30.318 30.318 32.611 -2.293 RESID 13 (V): N 124.171 124.171 119.566 4.605 RESID 13 (V): HA 3.784 3.784 3.810 -0.026 RESID 13 (V): C 178.748 178.748 177.641 1.107 RESID 13 (V): CA 65.650 65.650 65.050 0.600 RESID 13 (V): CB 31.465 31.465 31.771 -0.306 RESID 13 (V): H 8.195 8.195 8.276 -0.081 RESID 14 (S): N 118.320 118.320 114.695 3.625 RESID 14 (S): HA 4.092 4.092 4.153 -0.061 RESID 14 (S): C 177.862 177.862 176.728 1.134 RESID 14 (S): CA 61.300 61.300 61.643 -0.343 RESID 14 (S): CB 61.302 61.302 62.771 -1.469 RESID 14 (S): H 8.577 8.577 8.272 0.305 RESID 15 (K): N 121.997 121.997 119.045 2.952 RESID 15 (K): HA 4.003 4.003 4.316 -0.313 RESID 15 (K): C 178.744 178.744 177.922 0.822 RESID 15 (K): CA 59.710 59.710 58.530 1.180 RESID 15 (K): CB 31.387 31.387 32.616 -1.229 RESID 15 (K): H 7.886 7.886 7.699 0.187 RESID 16 (C): N 115.824 115.824 119.940 -4.116 RESID 16 (C): HA 4.700 4.700 4.427 0.273 RESID 16 (C): C 175.843 175.843 176.286 -0.443 RESID 16 (C): CA 58.052 58.052 60.483 -2.431 RESID 16 (C): CB 40.413 40.413 25.441 14.972 RESID 16 (C): H 7.848 7.848 8.200 -0.352 RESID 17 (Q): N 115.165 115.165 117.563 -2.398 RESID 17 (Q): HA 4.152 4.152 4.078 0.074 RESID 17 (Q): C 175.310 175.310 176.472 -1.162 RESID 17 (Q): CA 56.249 56.249 57.648 -1.399 RESID 17 (Q): CB 28.656 28.656 28.805 -0.149 RESID 17 (Q): H 7.398 7.398 7.928 -0.530 RESID 18 (L): N 121.702 121.702 119.509 2.193 RESID 18 (L): HA 4.483 4.483 4.586 -0.103 RESID 18 (L): C 176.211 176.211 176.457 -0.246 RESID 18 (L): CA 53.369 53.369 53.361 0.008 RESID 18 (L): CB 42.178 42.178 42.994 -0.816 RESID 18 (L): H 7.354 7.354 8.046 -0.692 RESID 19 (A): N 128.501 128.501 128.116 0.385 RESID 19 (A): HA 4.075 4.075 3.922 0.153 RESID 19 (A): C 179.107 179.107 177.842 1.265 RESID 19 (A): CA 53.898 53.898 54.742 -0.844 RESID 19 (A): CB 17.999 17.999 18.766 -0.767 RESID 19 (A): H 8.735 8.735 8.894 -0.159 RESID 20 (N): N 116.786 116.786 114.344 2.442 RESID 20 (N): HA 4.578 4.578 4.629 -0.051 RESID 20 (N): C 174.900 174.900 177.244 -2.344 RESID 20 (N): CA 55.138 55.138 54.896 0.242 RESID 20 (N): CB 39.323 39.323 37.977 1.347 RESID 20 (N): H 9.284 9.284 7.912 1.371 RESID 21 (Q): N 123.178 123.178 121.424 1.754 RESID 21 (Q): HA 3.777 3.777 4.095 -0.318 RESID 21 (Q): C 176.327 176.327 177.391 -1.064 RESID 21 (Q): CA 59.469 59.469 58.685 0.784 RESID 21 (Q): CB 29.438 29.438 28.766 0.672 RESID 21 (Q): H 7.696 7.696 8.545 -0.849 RESID 22 (C): N 119.327 119.327 118.671 0.656 RESID 22 (C): HA 4.254 4.254 4.292 -0.038 RESID 22 (C): C 175.955 175.955 177.288 -1.333 RESID 22 (C): CA 58.392 58.392 63.184 -4.792 RESID 22 (C): CB 38.574 38.574 26.122 12.452 RESID 22 (C): H 8.495 8.495 7.861 0.634 RESID 23 (N): N 119.489 119.489 117.797 1.692 RESID 23 (N): HA 3.765 3.765 4.412 -0.647 RESID 23 (N): C 175.773 175.773 177.644 -1.871 RESID 23 (N): CA 57.865 57.865 56.371 1.494 RESID 23 (N): CB 39.261 39.261 37.372 1.889 RESID 23 (N): H 8.224 8.224 8.200 0.024 RESID 24 (Y): N 118.459 118.459 120.973 -2.514 RESID 24 (Y): HA 3.826 3.826 4.121 -0.295 RESID 24 (Y): C 178.310 178.310 178.237 0.073 RESID 24 (Y): CA 61.740 61.740 61.984 -0.244 RESID 24 (Y): CB 38.570 38.570 38.045 0.525 RESID 24 (Y): H 8.296 8.296 7.785 0.511 RESID 25 (D): N 119.944 119.944 119.637 0.307 RESID 25 (D): HA 4.604 4.604 4.428 0.176 RESID 25 (D): C 179.719 179.719 179.122 0.597 RESID 25 (D): CA 57.604 57.604 57.308 0.296 RESID 25 (D): CB 40.384 40.384 40.223 0.161 RESID 25 (D): H 9.105 9.105 8.502 0.603 RESID 26 (C): N 120.503 120.503 119.461 1.042 RESID 26 (C): HA 4.077 4.077 4.508 -0.431 RESID 26 (C): C 177.789 177.789 177.909 -0.120 RESID 26 (C): CA 60.528 60.528 62.503 -1.975 RESID 26 (C): CB 36.640 36.640 26.589 10.051 RESID 26 (C): H 9.403 9.403 9.209 0.194 RESID 27 (K): N 119.866 119.866 120.160 -0.294 RESID 27 (K): HA 4.003 4.003 4.169 -0.166 RESID 27 (K): C 177.792 177.792 179.013 -1.221 RESID 27 (K): CA 59.710 59.710 59.296 0.414 RESID 27 (K): CB 32.202 32.202 32.559 -0.357 RESID 27 (K): H 7.652 7.652 8.430 -0.778 RESID 28 (L): N 119.921 119.921 119.612 0.309 RESID 28 (L): HA 4.021 4.021 3.934 0.087 RESID 28 (L): C 178.369 178.369 177.642 0.727 RESID 28 (L): CA 57.501 57.501 56.908 0.593 RESID 28 (L): CB 42.271 42.271 41.986 0.285 RESID 28 (L): H 8.129 8.129 8.289 -0.160 RESID 29 (D): N 117.215 117.215 117.548 -0.333 RESID 29 (D): HA 4.383 4.383 4.463 -0.080 RESID 29 (D): C 178.274 178.274 176.982 1.292 RESID 29 (D): CA 56.076 56.076 56.065 0.011 RESID 29 (D): CB 40.360 40.360 41.207 -0.847 RESID 29 (D): H 9.053 9.053 8.397 0.656 RESID 30 (K): N 111.912 111.912 115.252 -3.340 RESID 30 (K): HA 4.445 4.445 4.418 0.027 RESID 30 (K): C 176.629 176.629 176.266 0.363 RESID 30 (K): CA 52.979 52.979 54.881 -1.902 RESID 30 (K): CB 31.678 31.678 33.558 -1.880 RESID 30 (K): H 6.601 6.601 7.537 -0.936 RESID 31 (H): N 112.584 112.584 115.342 -2.758 RESID 31 (H): HA 4.560 4.560 4.370 0.190 RESID 31 (H): C 174.202 174.202 173.866 0.336 RESID 31 (H): CA 56.134 56.134 56.780 -0.646 RESID 31 (H): CB 25.610 25.610 26.166 -0.556 RESID 31 (H): H 6.937 6.937 7.705 -0.768 RESID 32 (A): N 120.390 120.390 122.112 -1.722 RESID 32 (A): HA 4.053 4.053 4.356 -0.303 RESID 32 (A): C 175.340 175.340 176.949 -1.609 RESID 32 (A): CA 50.608 50.608 51.800 -1.192 RESID 32 (A): CB 18.912 18.912 21.036 -2.124 RESID 32 (A): H 7.639 7.639 8.062 -0.423 RESID 33 (R): N 116.855 116.855 117.519 -0.664 RESID 33 (R): HA 4.091 4.091 4.576 -0.485 RESID 33 (R): C 176.630 176.630 177.370 -0.740 RESID 33 (R): CA 57.938 57.938 58.074 -0.136 RESID 33 (R): CB 30.555 30.555 31.819 -1.264 RESID 33 (R): H 8.270 8.270 8.223 0.047 RESID 34 (S): N 109.872 109.872 112.289 -2.417 RESID 34 (S): HA 4.563 4.563 4.578 -0.015 RESID 34 (S): C 173.047 173.047 173.997 -0.950 RESID 34 (S): CA 57.747 57.747 57.529 0.218 RESID 34 (S): CB 65.477 65.477 64.749 0.728 RESID 34 (S): H 8.073 8.073 8.042 0.031 RESID 35 (G): N 107.697 107.697 111.663 -3.966 RESID 35 (G): C 170.741 170.741 174.499 -3.758 RESID 35 (G): CA 46.918 46.918 46.315 0.603 RESID 35 (G): H 8.869 8.869 8.343 0.526 RESID 36 (E): N 118.971 118.971 119.420 -0.449 RESID 36 (E): HA 4.152 4.152 4.415 -0.263 RESID 36 (E): C 173.995 173.995 176.152 -2.157 RESID 36 (E): CA 55.491 55.491 55.720 -0.229 RESID 36 (E): CB 32.274 32.274 32.005 0.269 RESID 36 (E): H 8.226 8.226 7.991 0.235 RESID 37 (C): N 120.679 120.679 120.676 0.003 RESID 37 (C): HA 6.114 6.114 5.148 0.966 RESID 37 (C): C 173.692 173.692 174.462 -0.770 RESID 37 (C): CA 56.316 56.316 58.561 -2.245 RESID 37 (C): CB 45.938 45.938 28.531 17.407 RESID 37 (C): H 8.851 8.851 8.550 0.301 RESID 38 (F): N 120.484 120.484 119.597 0.887 RESID 38 (F): HA 4.675 4.675 4.723 -0.048 RESID 38 (F): C 175.480 175.480 173.959 1.521 RESID 38 (F): CA 56.738 56.738 56.516 0.222 RESID 38 (F): CB 43.780 43.780 42.905 0.875 RESID 38 (F): H 9.072 9.072 8.345 0.727 RESID 39 (Y): N 122.666 122.666 119.964 2.702 RESID 39 (Y): HA 4.788 4.788 5.037 -0.249 RESID 39 (Y): C 176.738 176.738 175.827 0.911 RESID 39 (Y): CA 58.938 58.938 58.138 0.800 RESID 39 (Y): CB 40.260 40.260 39.163 1.097 RESID 39 (Y): H 9.002 9.002 8.791 0.211 RESID 40 (D): N 123.525 123.525 123.673 -0.148 RESID 40 (D): HA 4.688 4.688 4.820 -0.132 RESID 40 (D): C 178.719 178.719 177.289 1.430 RESID 40 (D): CA 52.230 52.230 52.300 -0.070 RESID 40 (D): CB 40.964 40.964 41.988 -1.024 RESID 40 (D): H 8.707 8.707 8.034 0.673 RESID 41 (E): N 118.054 118.054 120.284 -2.230 RESID 41 (E): HA 4.149 4.149 4.171 -0.022 RESID 41 (E): C 177.487 177.487 176.805 0.682 RESID 41 (E): CA 58.920 58.920 59.245 -0.325 RESID 41 (E): CB 28.653 28.653 29.654 -1.001 RESID 41 (E): H 9.098 9.098 8.929 0.169 RESID 42 (K): N 120.287 120.287 117.176 3.111 RESID 42 (K): HA 4.371 4.371 4.463 -0.092 RESID 42 (K): C 175.319 175.319 175.640 -0.321 RESID 42 (K): CA 55.387 55.387 55.625 -0.238 RESID 42 (K): CB 31.935 31.935 31.925 0.010 RESID 42 (K): H 8.104 8.104 7.981 0.123 RESID 43 (R): N 113.150 113.150 116.197 -3.047 RESID 43 (R): HA 3.574 3.574 4.150 -0.576 RESID 43 (R): C 174.823 174.823 174.677 0.146 RESID 43 (R): CA 57.119 57.119 57.112 0.007 RESID 43 (R): CB 25.584 25.584 28.458 -2.874 RESID 43 (R): H 8.305 8.305 7.721 0.584 RESID 44 (N): N 118.284 118.284 115.481 2.803 RESID 44 (N): HA 4.954 4.954 4.777 0.177 RESID 44 (N): C 174.806 174.806 174.877 -0.071 RESID 44 (N): CA 52.653 52.653 52.036 0.617 RESID 44 (N): CB 39.081 39.081 39.424 -0.343 RESID 44 (N): H 8.771 8.771 7.828 0.943 RESID 45 (L): N 126.852 126.852 123.365 3.487 RESID 45 (L): HA 4.040 4.040 4.329 -0.289 RESID 45 (L): C 175.554 175.554 176.233 -0.679 RESID 45 (L): CA 55.030 55.030 54.529 0.501 RESID 45 (L): CB 42.855 42.855 40.935 1.920 RESID 45 (L): H 8.740 8.740 8.489 0.251 RESID 46 (Q): N 120.892 120.892 121.424 -0.532 RESID 46 (Q): HA 4.640 4.640 4.492 0.148 RESID 46 (Q): C 174.603 174.603 175.096 -0.493 RESID 46 (Q): CA 53.797 53.797 53.440 0.357 RESID 46 (Q): CB 32.400 32.400 30.429 1.971 RESID 46 (Q): H 8.462 8.462 8.278 0.184 RESID 47 (C): N 122.189 122.189 124.531 -2.342 RESID 47 (C): HA 4.754 4.754 4.257 0.497 RESID 47 (C): C 171.892 171.892 174.475 -2.583 RESID 47 (C): CA 55.011 55.011 59.971 -4.960 RESID 47 (C): CB 38.063 38.063 25.379 12.684 RESID 47 (C): H 9.292 9.292 8.922 0.370 RESID 48 (I): N 129.091 129.091 126.392 2.699 RESID 48 (I): HA 4.270 4.270 4.699 -0.429 RESID 48 (I): C 175.922 175.922 175.405 0.517 RESID 48 (I): CA 60.331 60.331 60.231 0.100 RESID 48 (I): CB 37.963 37.963 39.627 -1.664 RESID 48 (I): H 8.724 8.724 9.021 -0.297 RESID 49 (C): N 126.727 126.727 128.540 -1.813 RESID 49 (C): HA 5.228 5.228 4.305 0.923 RESID 49 (C): C 172.511 172.511 173.510 -0.999 RESID 49 (C): CA 51.590 51.590 59.364 -7.774 RESID 49 (C): CB 35.534 35.534 26.743 8.791 RESID 49 (C): H 8.457 8.457 8.843 -0.386 RESID 50 (D): N 122.574 122.574 125.413 -2.839 RESID 50 (D): HA 5.510 5.510 4.759 0.751 RESID 50 (D): C 176.217 176.217 175.438 0.779 RESID 50 (D): CA 52.083 52.083 52.395 -0.312 RESID 50 (D): CB 42.870 42.870 41.721 1.149 RESID 50 (D): H 8.896 8.896 8.581 0.315 RESID 51 (Y): N 125.641 125.641 123.670 1.971 RESID 51 (Y): HA 4.116 4.116 4.649 -0.533 RESID 51 (Y): C 175.491 175.491 174.783 0.708 RESID 51 (Y): CA 59.295 59.295 57.632 1.663 RESID 51 (Y): CB 38.540 38.540 36.788 1.752 RESID 51 (Y): H 9.819 9.819 7.597 2.222 RESID 52 (C): N 121.040 121.040 118.668 2.372 RESID 52 (C): HA 4.372 4.372 4.514 -0.142 RESID 52 (C): C 173.129 173.129 173.756 -0.627 RESID 52 (C): CA 55.025 55.025 58.694 -3.669 RESID 52 (C): CB 44.241 44.241 30.411 13.830 RESID 52 (C): H 9.700 9.700 7.566 2.134 RESID 53 (E): N 121.628 121.628 122.584 -0.956 RESID 53 (E): HA 4.265 4.265 4.551 -0.286 RESID 53 (E): C 174.253 174.253 175.973 -1.720 RESID 53 (E): CA 55.200 55.200 56.205 -1.005 RESID 53 (E): CB 31.198 31.198 28.233 2.965 RESID 53 (E): H 8.466 8.466 8.678 -0.212 N HA C CA CB H RESID 4 (C): 2.803 0.198 -1.131 -1.928 15.131 0.238 RESID 5 (K): -2.551 0.823 0.995 -0.381 3.382 0.490 RESID 6 (K): -4.007 0.060 1.658 0.269 0.677 0.211 RESID 7 (V): 5.367 -0.437 0.179 3.394 -0.252 0.434 RESID 8 (Y): 4.211 -0.532 0.549 -1.317 -3.668 1.339 RESID 9 (E): 6.184 0.282 -0.131 0.727 -0.808 0.543 RESID 10 (N): 0.518 -0.112 -0.154 -0.848 -0.606 0.925 RESID 11 (Y): 4.039 -0.909 ----- 3.027 0.947 -0.519 RESID 12 (P): ----- 0.254 -0.972 0.143 -2.293 ----- RESID 13 (V): 4.605 -0.026 1.107 0.600 -0.306 -0.081 RESID 14 (S): 3.625 -0.061 1.134 -0.343 -1.469 0.305 RESID 15 (K): 2.952 -0.313 0.822 1.180 -1.229 0.187 RESID 16 (C): -4.116 0.273 -0.443 -2.431 14.972 -0.352 RESID 17 (Q): -2.398 0.074 -1.162 -1.399 -0.149 -0.530 RESID 18 (L): 2.193 -0.103 -0.246 0.008 -0.816 -0.692 RESID 19 (A): 0.385 0.153 1.265 -0.844 -0.767 -0.159 RESID 20 (N): 2.442 -0.051 -2.344 0.242 1.347 1.371 RESID 21 (Q): 1.754 -0.318 -1.064 0.784 0.672 -0.849 RESID 22 (C): 0.656 -0.038 -1.333 -4.792 12.452 0.634 RESID 23 (N): 1.692 -0.647 -1.871 1.494 1.889 0.024 RESID 24 (Y): -2.514 -0.295 0.073 -0.244 0.525 0.511 RESID 25 (D): 0.307 0.176 0.597 0.296 0.161 0.603 RESID 26 (C): 1.042 -0.431 -0.120 -1.975 10.051 0.194 RESID 27 (K): -0.294 -0.166 -1.221 0.414 -0.357 -0.778 RESID 28 (L): 0.309 0.087 0.727 0.593 0.285 -0.160 RESID 29 (D): -0.333 -0.080 1.292 0.011 -0.847 0.656 RESID 30 (K): -3.340 0.027 0.363 -1.902 -1.880 -0.936 RESID 31 (H): -2.758 0.190 0.336 -0.646 -0.556 -0.768 RESID 32 (A): -1.722 -0.303 -1.609 -1.192 -2.124 -0.423 RESID 33 (R): -0.664 -0.485 -0.740 -0.136 -1.264 0.047 RESID 34 (S): -2.417 -0.015 -0.950 0.218 0.728 0.031 RESID 35 (G): -3.966 ----- -3.758 0.603 ----- 0.526 RESID 36 (E): -0.449 -0.263 -2.157 -0.229 0.269 0.235 RESID 37 (C): 0.003 0.966 -0.770 -2.245 17.407 0.301 RESID 38 (F): 0.887 -0.048 1.521 0.222 0.875 0.727 RESID 39 (Y): 2.702 -0.249 0.911 0.800 1.097 0.211 RESID 40 (D): -0.148 -0.132 1.430 -0.070 -1.024 0.673 RESID 41 (E): -2.230 -0.022 0.682 -0.325 -1.001 0.169 RESID 42 (K): 3.111 -0.092 -0.321 -0.238 0.010 0.123 RESID 43 (R): -3.047 -0.576 0.146 0.007 -2.874 0.584 RESID 44 (N): 2.803 0.177 -0.071 0.617 -0.343 0.943 RESID 45 (L): 3.487 -0.289 -0.679 0.501 1.920 0.251 RESID 46 (Q): -0.532 0.148 -0.493 0.357 1.971 0.184 RESID 47 (C): -2.342 0.497 -2.583 -4.960 12.684 0.370 RESID 48 (I): 2.699 -0.429 0.517 0.100 -1.664 -0.297 RESID 49 (C): -1.813 0.923 -0.999 -7.774 8.791 -0.386 RESID 50 (D): -2.839 0.751 0.779 -0.312 1.149 0.315 RESID 51 (Y): 1.971 -0.533 0.708 1.663 1.752 2.222 RESID 52 (C): 2.372 -0.142 -0.627 -3.669 13.830 2.134 RESID 53 (E): -0.956 -0.286 -1.720 -1.005 2.965 -0.212 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 49 Average Difference: -0.402 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 52 Average Difference: 0.016 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 50 Average Difference: 0.250 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.907 ppm Count: 51 Average Difference: 0.478 +/- 1.865 ppm DATA CS_STAT_INFO CB RMS: 5.538 ppm Count: 50 Average Difference: -2.047 +/- 5.198 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 49 Average Difference: -0.236 +/- 0.665 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.356 -0.110 RESID 3 (K): C 176.970 176.970 176.768 0.202 RESID 3 (K): CA 57.314 57.314 57.172 0.142 RESID 3 (K): CB 32.511 32.511 32.462 0.049 RESID 4 (C): N 117.663 117.663 116.386 1.277 RESID 4 (C): HA 4.614 4.614 4.391 0.223 RESID 4 (C): C 174.336 174.336 175.584 -1.248 RESID 4 (C): CA 57.281 57.281 58.900 -1.619 RESID 4 (C): CB 41.329 41.329 26.275 15.054 RESID 4 (C): H 8.552 8.552 8.200 0.352 RESID 5 (K): N 118.468 118.468 120.954 -2.486 RESID 5 (K): HA 5.519 5.519 4.507 1.012 RESID 5 (K): C 176.806 176.806 175.872 0.934 RESID 5 (K): CA 54.755 54.755 55.264 -0.509 RESID 5 (K): CB 34.548 34.548 31.082 3.466 RESID 5 (K): H 8.067 8.067 7.441 0.626 RESID 6 (K): N 121.028 121.028 125.906 -4.878 RESID 6 (K): HA 4.716 4.716 4.580 0.136 RESID 6 (K): C 176.149 176.149 174.433 1.716 RESID 6 (K): CA 55.267 55.267 55.217 0.050 RESID 6 (K): CB 36.779 36.779 35.992 0.787 RESID 6 (K): H 9.043 9.043 8.646 0.397 RESID 7 (V): N 128.686 128.686 123.214 5.472 RESID 7 (V): HA 3.897 3.897 4.244 -0.347 RESID 7 (V): C 175.013 175.013 174.995 0.018 RESID 7 (V): CA 63.816 63.816 60.837 2.979 RESID 7 (V): CB 33.142 33.142 33.598 -0.456 RESID 7 (V): H 8.991 8.991 8.454 0.537 RESID 8 (Y): N 129.909 129.909 126.500 3.409 RESID 8 (Y): HA 4.371 4.371 4.876 -0.505 RESID 8 (Y): C 175.018 175.018 174.441 0.577 RESID 8 (Y): CA 55.387 55.387 56.704 -1.317 RESID 8 (Y): CB 35.820 35.820 39.774 -3.954 RESID 8 (Y): H 9.265 9.265 7.915 1.350 RESID 9 (E): N 131.262 131.262 125.133 6.129 RESID 9 (E): HA 4.111 4.111 3.816 0.295 RESID 9 (E): C 177.071 177.071 177.089 -0.018 RESID 9 (E): CA 58.159 58.159 57.378 0.781 RESID 9 (E): CB 29.088 29.088 29.882 -0.794 RESID 9 (E): H 9.217 9.217 8.654 0.563 RESID 10 (N): N 115.995 115.995 115.498 0.497 RESID 10 (N): HA 4.354 4.354 4.450 -0.096 RESID 10 (N): C 174.465 174.465 174.552 -0.087 RESID 10 (N): CA 54.501 54.501 55.319 -0.818 RESID 10 (N): CB 37.072 37.072 37.668 -0.596 RESID 10 (N): H 9.445 9.445 8.483 0.962 RESID 11 (Y): N 122.981 122.981 118.514 4.467 RESID 11 (Y): HA 4.108 4.108 5.013 -0.905 RESID 11 (Y): CA 57.395 57.395 54.266 3.129 RESID 11 (Y): CB 39.300 39.300 38.238 1.062 RESID 11 (Y): H 7.533 7.533 7.815 -0.282 RESID 12 (P): HA 4.408 4.408 4.175 0.233 RESID 12 (P): C 176.771 176.771 177.814 -1.043 RESID 12 (P): CA 62.008 62.008 61.918 0.090 RESID 12 (P): CB 30.318 30.318 32.611 -2.293 RESID 13 (V): N 124.171 124.171 119.218 4.953 RESID 13 (V): HA 3.784 3.784 3.790 -0.006 RESID 13 (V): C 178.748 178.748 177.681 1.067 RESID 13 (V): CA 65.650 65.650 65.130 0.520 RESID 13 (V): CB 31.465 31.465 31.828 -0.363 RESID 13 (V): H 8.195 8.195 8.354 -0.159 RESID 14 (S): N 118.320 118.320 115.670 2.650 RESID 14 (S): HA 4.092 4.092 4.192 -0.100 RESID 14 (S): C 177.862 177.862 176.639 1.223 RESID 14 (S): CA 61.300 61.300 61.452 -0.152 RESID 14 (S): CB 61.302 61.302 62.985 -1.683 RESID 14 (S): H 8.577 8.577 8.231 0.346 RESID 15 (K): N 121.997 121.997 119.125 2.872 RESID 15 (K): HA 4.003 4.003 4.318 -0.315 RESID 15 (K): C 178.744 178.744 178.068 0.676 RESID 15 (K): CA 59.710 59.710 57.996 1.714 RESID 15 (K): CB 31.387 31.387 32.176 -0.789 RESID 15 (K): H 7.886 7.886 7.856 0.030 RESID 16 (C): N 115.824 115.824 119.983 -4.159 RESID 16 (C): HA 4.700 4.700 4.464 0.236 RESID 16 (C): C 175.843 175.843 176.416 -0.573 RESID 16 (C): CA 58.052 58.052 60.458 -2.406 RESID 16 (C): CB 40.413 40.413 25.470 14.943 RESID 16 (C): H 7.848 7.848 8.151 -0.303 RESID 17 (Q): N 115.165 115.165 117.666 -2.501 RESID 17 (Q): HA 4.152 4.152 4.078 0.074 RESID 17 (Q): C 175.310 175.310 176.533 -1.223 RESID 17 (Q): CA 56.249 56.249 57.722 -1.473 RESID 17 (Q): CB 28.656 28.656 28.856 -0.200 RESID 17 (Q): H 7.398 7.398 7.899 -0.501 RESID 18 (L): N 121.702 121.702 119.659 2.043 RESID 18 (L): HA 4.483 4.483 4.574 -0.091 RESID 18 (L): C 176.211 176.211 176.289 -0.078 RESID 18 (L): CA 53.369 53.369 53.283 0.086 RESID 18 (L): CB 42.178 42.178 42.630 -0.452 RESID 18 (L): H 7.354 7.354 8.045 -0.691 RESID 19 (A): N 128.501 128.501 128.034 0.467 RESID 19 (A): HA 4.075 4.075 3.870 0.205 RESID 19 (A): C 179.107 179.107 177.911 1.196 RESID 19 (A): CA 53.898 53.898 54.777 -0.879 RESID 19 (A): CB 17.999 17.999 18.700 -0.701 RESID 19 (A): H 8.735 8.735 8.912 -0.176 RESID 20 (N): N 116.786 116.786 114.187 2.599 RESID 20 (N): HA 4.578 4.578 4.539 0.039 RESID 20 (N): C 174.900 174.900 176.900 -2.000 RESID 20 (N): CA 55.138 55.138 55.137 0.001 RESID 20 (N): CB 39.323 39.323 37.831 1.492 RESID 20 (N): H 9.284 9.284 8.036 1.248 RESID 21 (Q): N 123.178 123.178 121.442 1.736 RESID 21 (Q): HA 3.777 3.777 3.983 -0.206 RESID 21 (Q): C 176.327 176.327 177.688 -1.361 RESID 21 (Q): CA 59.469 59.469 58.794 0.675 RESID 21 (Q): CB 29.438 29.438 28.370 1.068 RESID 21 (Q): H 7.696 7.696 8.601 -0.905 RESID 22 (C): N 119.327 119.327 118.040 1.287 RESID 22 (C): HA 4.254 4.254 4.270 -0.016 RESID 22 (C): C 175.955 175.955 177.277 -1.322 RESID 22 (C): CA 58.392 58.392 63.131 -4.739 RESID 22 (C): CB 38.574 38.574 26.092 12.482 RESID 22 (C): H 8.495 8.495 7.847 0.648 RESID 23 (N): N 119.489 119.489 118.022 1.467 RESID 23 (N): HA 3.765 3.765 4.408 -0.643 RESID 23 (N): C 175.773 175.773 177.688 -1.915 RESID 23 (N): CA 57.865 57.865 56.296 1.569 RESID 23 (N): CB 39.261 39.261 37.412 1.849 RESID 23 (N): H 8.224 8.224 8.119 0.105 RESID 24 (Y): N 118.459 118.459 121.038 -2.579 RESID 24 (Y): HA 3.826 3.826 4.103 -0.277 RESID 24 (Y): C 178.310 178.310 178.292 0.018 RESID 24 (Y): CA 61.740 61.740 62.082 -0.342 RESID 24 (Y): CB 38.570 38.570 38.044 0.527 RESID 24 (Y): H 8.296 8.296 8.095 0.201 RESID 25 (D): N 119.944 119.944 119.550 0.394 RESID 25 (D): HA 4.604 4.604 4.436 0.168 RESID 25 (D): C 179.719 179.719 179.097 0.622 RESID 25 (D): CA 57.604 57.604 57.355 0.249 RESID 25 (D): CB 40.384 40.384 40.310 0.074 RESID 25 (D): H 9.105 9.105 8.589 0.516 RESID 26 (C): N 120.503 120.503 119.496 1.007 RESID 26 (C): HA 4.077 4.077 4.478 -0.401 RESID 26 (C): C 177.789 177.789 177.918 -0.129 RESID 26 (C): CA 60.528 60.528 62.531 -2.003 RESID 26 (C): CB 36.640 36.640 26.597 10.043 RESID 26 (C): H 9.403 9.403 9.204 0.199 RESID 27 (K): N 119.866 119.866 120.168 -0.302 RESID 27 (K): HA 4.003 4.003 4.175 -0.172 RESID 27 (K): C 177.792 177.792 179.031 -1.239 RESID 27 (K): CA 59.710 59.710 59.297 0.413 RESID 27 (K): CB 32.202 32.202 32.559 -0.357 RESID 27 (K): H 7.652 7.652 8.437 -0.785 RESID 28 (L): N 119.921 119.921 119.615 0.306 RESID 28 (L): HA 4.021 4.021 3.942 0.079 RESID 28 (L): C 178.369 178.369 177.626 0.743 RESID 28 (L): CA 57.501 57.501 56.942 0.559 RESID 28 (L): CB 42.271 42.271 41.981 0.290 RESID 28 (L): H 8.129 8.129 8.324 -0.195 RESID 29 (D): N 117.215 117.215 117.519 -0.304 RESID 29 (D): HA 4.383 4.383 4.485 -0.102 RESID 29 (D): C 178.274 178.274 176.944 1.330 RESID 29 (D): CA 56.076 56.076 56.008 0.068 RESID 29 (D): CB 40.360 40.360 41.298 -0.938 RESID 29 (D): H 9.053 9.053 8.377 0.676 RESID 30 (K): N 111.912 111.912 115.381 -3.469 RESID 30 (K): HA 4.445 4.445 4.404 0.041 RESID 30 (K): C 176.629 176.629 176.312 0.317 RESID 30 (K): CA 52.979 52.979 54.873 -1.894 RESID 30 (K): CB 31.678 31.678 33.416 -1.738 RESID 30 (K): H 6.601 6.601 7.641 -1.040 RESID 31 (H): N 112.584 112.584 115.119 -2.535 RESID 31 (H): HA 4.560 4.560 4.374 0.186 RESID 31 (H): C 174.202 174.202 173.926 0.276 RESID 31 (H): CA 56.134 56.134 56.771 -0.637 RESID 31 (H): CB 25.610 25.610 26.178 -0.568 RESID 31 (H): H 6.937 6.937 7.671 -0.734 RESID 32 (A): N 120.390 120.390 121.888 -1.498 RESID 32 (A): HA 4.053 4.053 4.279 -0.226 RESID 32 (A): C 175.340 175.340 176.963 -1.623 RESID 32 (A): CA 50.608 50.608 51.879 -1.271 RESID 32 (A): CB 18.912 18.912 20.925 -2.014 RESID 32 (A): H 7.639 7.639 8.085 -0.446 RESID 33 (R): N 116.855 116.855 117.355 -0.500 RESID 33 (R): HA 4.091 4.091 4.567 -0.476 RESID 33 (R): C 176.630 176.630 177.423 -0.793 RESID 33 (R): CA 57.938 57.938 58.370 -0.431 RESID 33 (R): CB 30.555 30.555 31.915 -1.360 RESID 33 (R): H 8.270 8.270 8.084 0.186 RESID 34 (S): N 109.872 109.872 111.462 -1.590 RESID 34 (S): HA 4.563 4.563 4.612 -0.049 RESID 34 (S): C 173.047 173.047 173.509 -0.462 RESID 34 (S): CA 57.747 57.747 57.739 0.008 RESID 34 (S): CB 65.477 65.477 64.849 0.628 RESID 34 (S): H 8.073 8.073 8.010 0.063 RESID 35 (G): N 107.697 107.697 111.125 -3.428 RESID 35 (G): C 170.741 170.741 174.589 -3.848 RESID 35 (G): CA 46.918 46.918 46.221 0.697 RESID 35 (G): H 8.869 8.869 8.284 0.585 RESID 36 (E): N 118.971 118.971 119.278 -0.307 RESID 36 (E): HA 4.152 4.152 4.405 -0.253 RESID 36 (E): C 173.995 173.995 176.095 -2.100 RESID 36 (E): CA 55.491 55.491 55.866 -0.375 RESID 36 (E): CB 32.274 32.274 32.071 0.203 RESID 36 (E): H 8.226 8.226 7.854 0.372 RESID 37 (C): N 120.679 120.679 120.244 0.435 RESID 37 (C): HA 6.114 6.114 5.236 0.878 RESID 37 (C): C 173.692 173.692 174.437 -0.745 RESID 37 (C): CA 56.316 56.316 58.336 -2.020 RESID 37 (C): CB 45.938 45.938 28.767 17.171 RESID 37 (C): H 8.851 8.851 8.511 0.340 RESID 38 (F): N 120.484 120.484 119.607 0.877 RESID 38 (F): HA 4.675 4.675 4.734 -0.059 RESID 38 (F): C 175.480 175.480 173.937 1.543 RESID 38 (F): CA 56.738 56.738 56.505 0.233 RESID 38 (F): CB 43.780 43.780 42.794 0.986 RESID 38 (F): H 9.072 9.072 8.363 0.709 RESID 39 (Y): N 122.666 122.666 119.804 2.862 RESID 39 (Y): HA 4.788 4.788 5.053 -0.265 RESID 39 (Y): C 176.738 176.738 175.862 0.876 RESID 39 (Y): CA 58.938 58.938 58.081 0.856 RESID 39 (Y): CB 40.260 40.260 39.315 0.945 RESID 39 (Y): H 9.002 9.002 8.769 0.233 RESID 40 (D): N 123.525 123.525 124.219 -0.694 RESID 40 (D): HA 4.688 4.688 4.788 -0.100 RESID 40 (D): C 178.719 178.719 177.331 1.388 RESID 40 (D): CA 52.230 52.230 52.419 -0.188 RESID 40 (D): CB 40.964 40.964 41.957 -0.993 RESID 40 (D): H 8.707 8.707 8.105 0.602 RESID 41 (E): N 118.054 118.054 119.834 -1.780 RESID 41 (E): HA 4.149 4.149 4.201 -0.052 RESID 41 (E): C 177.487 177.487 176.813 0.674 RESID 41 (E): CA 58.920 58.920 59.063 -0.143 RESID 41 (E): CB 28.653 28.653 29.336 -0.683 RESID 41 (E): H 9.098 9.098 8.909 0.189 RESID 42 (K): N 120.287 120.287 117.255 3.032 RESID 42 (K): HA 4.371 4.371 4.499 -0.128 RESID 42 (K): C 175.319 175.319 175.674 -0.355 RESID 42 (K): CA 55.387 55.387 55.559 -0.171 RESID 42 (K): CB 31.935 31.935 31.999 -0.064 RESID 42 (K): H 8.104 8.104 7.893 0.211 RESID 43 (R): N 113.150 113.150 116.150 -3.000 RESID 43 (R): HA 3.574 3.574 4.143 -0.569 RESID 43 (R): C 174.823 174.823 174.733 0.090 RESID 43 (R): CA 57.119 57.119 57.176 -0.057 RESID 43 (R): CB 25.584 25.584 28.559 -2.975 RESID 43 (R): H 8.305 8.305 7.650 0.655 RESID 44 (N): N 118.284 118.284 115.587 2.697 RESID 44 (N): HA 4.954 4.954 4.783 0.171 RESID 44 (N): C 174.806 174.806 174.729 0.077 RESID 44 (N): CA 52.653 52.653 52.131 0.522 RESID 44 (N): CB 39.081 39.081 39.355 -0.274 RESID 44 (N): H 8.771 8.771 7.838 0.933 RESID 45 (L): N 126.852 126.852 122.954 3.898 RESID 45 (L): HA 4.040 4.040 4.418 -0.378 RESID 45 (L): C 175.554 175.554 176.349 -0.795 RESID 45 (L): CA 55.030 55.030 54.587 0.443 RESID 45 (L): CB 42.855 42.855 41.374 1.481 RESID 45 (L): H 8.740 8.740 8.465 0.275 RESID 46 (Q): N 120.892 120.892 121.073 -0.181 RESID 46 (Q): HA 4.640 4.640 4.544 0.096 RESID 46 (Q): C 174.603 174.603 174.974 -0.371 RESID 46 (Q): CA 53.797 53.797 53.478 0.319 RESID 46 (Q): CB 32.400 32.400 30.954 1.446 RESID 46 (Q): H 8.462 8.462 8.237 0.225 RESID 47 (C): N 122.189 122.189 124.700 -2.511 RESID 47 (C): HA 4.754 4.754 4.281 0.473 RESID 47 (C): C 171.892 171.892 174.705 -2.813 RESID 47 (C): CA 55.011 55.011 59.893 -4.882 RESID 47 (C): CB 38.063 38.063 25.501 12.562 RESID 47 (C): H 9.292 9.292 8.963 0.329 RESID 48 (I): N 129.091 129.091 126.384 2.707 RESID 48 (I): HA 4.270 4.270 4.627 -0.357 RESID 48 (I): C 175.922 175.922 175.378 0.544 RESID 48 (I): CA 60.331 60.331 60.328 0.003 RESID 48 (I): CB 37.963 37.963 39.511 -1.548 RESID 48 (I): H 8.724 8.724 9.146 -0.422 RESID 49 (C): N 126.727 126.727 128.320 -1.593 RESID 49 (C): HA 5.228 5.228 4.272 0.956 RESID 49 (C): C 172.511 172.511 173.429 -0.918 RESID 49 (C): CA 51.590 51.590 59.672 -8.082 RESID 49 (C): CB 35.534 35.534 26.597 8.937 RESID 49 (C): H 8.457 8.457 8.759 -0.302 RESID 50 (D): N 122.574 122.574 125.375 -2.801 RESID 50 (D): HA 5.510 5.510 4.773 0.737 RESID 50 (D): C 176.217 176.217 174.767 1.450 RESID 50 (D): CA 52.083 52.083 52.162 -0.079 RESID 50 (D): CB 42.870 42.870 41.618 1.252 RESID 50 (D): H 8.896 8.896 8.510 0.386 RESID 51 (Y): N 125.641 125.641 122.393 3.248 RESID 51 (Y): HA 4.116 4.116 4.653 -0.537 RESID 51 (Y): C 175.491 175.491 174.876 0.615 RESID 51 (Y): CA 59.295 59.295 57.392 1.903 RESID 51 (Y): CB 38.540 38.540 36.843 1.696 RESID 51 (Y): H 9.819 9.819 7.562 2.257 RESID 52 (C): N 121.040 121.040 118.037 3.003 RESID 52 (C): HA 4.372 4.372 4.496 -0.124 RESID 52 (C): C 173.129 173.129 173.755 -0.626 RESID 52 (C): CA 55.025 55.025 58.542 -3.517 RESID 52 (C): CB 44.241 44.241 30.347 13.894 RESID 52 (C): H 9.700 9.700 7.586 2.114 RESID 53 (E): N 121.628 121.628 122.273 -0.645 RESID 53 (E): HA 4.265 4.265 4.634 -0.369 RESID 53 (E): C 174.253 174.253 175.980 -1.727 RESID 53 (E): CA 55.200 55.200 55.947 -0.747 RESID 53 (E): CB 31.198 31.198 27.567 3.631 RESID 53 (E): H 8.466 8.466 8.721 -0.255 N HA C CA CB H RESID 4 (C): 1.277 0.223 -1.248 -1.619 15.054 0.352 RESID 5 (K): -2.486 1.012 0.934 -0.509 3.466 0.626 RESID 6 (K): -4.878 0.136 1.716 0.050 0.787 0.397 RESID 7 (V): 5.472 -0.347 0.018 2.979 -0.456 0.537 RESID 8 (Y): 3.409 -0.505 0.577 -1.317 -3.954 1.350 RESID 9 (E): 6.129 0.295 -0.018 0.781 -0.794 0.563 RESID 10 (N): 0.497 -0.096 -0.087 -0.818 -0.596 0.962 RESID 11 (Y): 4.467 -0.905 ----- 3.129 1.062 -0.282 RESID 12 (P): ----- 0.233 -1.043 0.090 -2.293 ----- RESID 13 (V): 4.953 -0.006 1.067 0.520 -0.363 -0.159 RESID 14 (S): 2.650 -0.100 1.223 -0.152 -1.683 0.346 RESID 15 (K): 2.872 -0.315 0.676 1.714 -0.789 0.030 RESID 16 (C): -4.159 0.236 -0.573 -2.406 14.943 -0.303 RESID 17 (Q): -2.501 0.074 -1.223 -1.473 -0.200 -0.501 RESID 18 (L): 2.043 -0.091 -0.078 0.086 -0.452 -0.691 RESID 19 (A): 0.467 0.205 1.196 -0.879 -0.701 -0.176 RESID 20 (N): 2.599 0.039 -2.000 0.001 1.492 1.248 RESID 21 (Q): 1.736 -0.206 -1.361 0.675 1.068 -0.905 RESID 22 (C): 1.287 -0.016 -1.322 -4.739 12.482 0.648 RESID 23 (N): 1.467 -0.643 -1.915 1.569 1.849 0.105 RESID 24 (Y): -2.579 -0.277 0.018 -0.342 0.527 0.201 RESID 25 (D): 0.394 0.168 0.622 0.249 0.074 0.516 RESID 26 (C): 1.007 -0.401 -0.129 -2.003 10.043 0.199 RESID 27 (K): -0.302 -0.172 -1.239 0.413 -0.357 -0.785 RESID 28 (L): 0.306 0.079 0.743 0.559 0.290 -0.195 RESID 29 (D): -0.304 -0.102 1.330 0.068 -0.938 0.676 RESID 30 (K): -3.469 0.041 0.317 -1.894 -1.738 -1.040 RESID 31 (H): -2.535 0.186 0.276 -0.637 -0.568 -0.734 RESID 32 (A): -1.498 -0.226 -1.623 -1.271 -2.014 -0.446 RESID 33 (R): -0.500 -0.476 -0.793 -0.431 -1.360 0.186 RESID 34 (S): -1.590 -0.049 -0.462 0.008 0.628 0.063 RESID 35 (G): -3.428 ----- -3.848 0.697 ----- 0.585 RESID 36 (E): -0.307 -0.253 -2.100 -0.375 0.203 0.372 RESID 37 (C): 0.435 0.878 -0.745 -2.020 17.171 0.340 RESID 38 (F): 0.877 -0.059 1.543 0.233 0.986 0.709 RESID 39 (Y): 2.862 -0.265 0.876 0.856 0.945 0.233 RESID 40 (D): -0.694 -0.100 1.388 -0.188 -0.993 0.602 RESID 41 (E): -1.780 -0.052 0.674 -0.143 -0.683 0.189 RESID 42 (K): 3.032 -0.128 -0.355 -0.171 -0.064 0.211 RESID 43 (R): -3.000 -0.569 0.090 -0.057 -2.975 0.655 RESID 44 (N): 2.697 0.171 0.077 0.522 -0.274 0.933 RESID 45 (L): 3.898 -0.378 -0.795 0.443 1.481 0.275 RESID 46 (Q): -0.181 0.096 -0.371 0.319 1.446 0.225 RESID 47 (C): -2.511 0.473 -2.813 -4.882 12.562 0.329 RESID 48 (I): 2.707 -0.357 0.544 0.003 -1.548 -0.422 RESID 49 (C): -1.593 0.956 -0.918 -8.082 8.937 -0.302 RESID 50 (D): -2.801 0.737 1.450 -0.079 1.252 0.386 RESID 51 (Y): 3.248 -0.537 0.615 1.903 1.696 2.257 RESID 52 (C): 3.003 -0.124 -0.626 -3.517 13.894 2.114 RESID 53 (E): -0.645 -0.369 -1.727 -0.747 3.631 -0.255 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 49 Average Difference: -0.450 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 52 Average Difference: 0.011 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 50 Average Difference: 0.225 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.901 ppm Count: 51 Average Difference: 0.446 +/- 1.866 ppm DATA CS_STAT_INFO CB RMS: 5.526 ppm Count: 50 Average Difference: -2.045 +/- 5.186 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 49 Average Difference: -0.249 +/- 0.667 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.107 0.139 RESID 3 (K): C 176.970 176.970 177.749 -0.779 RESID 3 (K): CA 57.314 57.314 58.547 -1.233 RESID 3 (K): CB 32.511 32.511 32.433 0.078 RESID 4 (C): N 117.663 117.663 115.856 1.807 RESID 4 (C): HA 4.614 4.614 4.419 0.195 RESID 4 (C): C 174.336 174.336 175.789 -1.453 RESID 4 (C): CA 57.281 57.281 59.471 -2.190 RESID 4 (C): CB 41.329 41.329 26.321 15.008 RESID 4 (C): H 8.552 8.552 8.328 0.224 RESID 5 (K): N 118.468 118.468 121.238 -2.770 RESID 5 (K): HA 5.519 5.519 4.486 1.033 RESID 5 (K): C 176.806 176.806 175.955 0.851 RESID 5 (K): CA 54.755 54.755 55.690 -0.935 RESID 5 (K): CB 34.548 34.548 30.906 3.642 RESID 5 (K): H 8.067 8.067 7.666 0.401 RESID 6 (K): N 121.028 121.028 125.932 -4.904 RESID 6 (K): HA 4.716 4.716 4.605 0.111 RESID 6 (K): C 176.149 176.149 174.452 1.697 RESID 6 (K): CA 55.267 55.267 55.242 0.025 RESID 6 (K): CB 36.779 36.779 36.037 0.742 RESID 6 (K): H 9.043 9.043 8.741 0.302 RESID 7 (V): N 128.686 128.686 122.866 5.820 RESID 7 (V): HA 3.897 3.897 4.308 -0.411 RESID 7 (V): C 175.013 175.013 175.013 0.000 RESID 7 (V): CA 63.816 63.816 60.661 3.155 RESID 7 (V): CB 33.142 33.142 33.916 -0.774 RESID 7 (V): H 8.991 8.991 8.457 0.534 RESID 8 (Y): N 129.909 129.909 126.188 3.721 RESID 8 (Y): HA 4.371 4.371 4.899 -0.528 RESID 8 (Y): C 175.018 175.018 174.480 0.538 RESID 8 (Y): CA 55.387 55.387 56.756 -1.369 RESID 8 (Y): CB 35.820 35.820 39.707 -3.887 RESID 8 (Y): H 9.265 9.265 7.904 1.361 RESID 9 (E): N 131.262 131.262 125.088 6.174 RESID 9 (E): HA 4.111 4.111 3.816 0.295 RESID 9 (E): C 177.071 177.071 177.194 -0.123 RESID 9 (E): CA 58.159 58.159 57.443 0.716 RESID 9 (E): CB 29.088 29.088 29.889 -0.801 RESID 9 (E): H 9.217 9.217 8.669 0.548 RESID 10 (N): N 115.995 115.995 115.467 0.528 RESID 10 (N): HA 4.354 4.354 4.465 -0.111 RESID 10 (N): C 174.465 174.465 174.615 -0.150 RESID 10 (N): CA 54.501 54.501 55.349 -0.848 RESID 10 (N): CB 37.072 37.072 37.668 -0.596 RESID 10 (N): H 9.445 9.445 8.523 0.922 RESID 11 (Y): N 122.981 122.981 118.948 4.033 RESID 11 (Y): HA 4.108 4.108 5.014 -0.906 RESID 11 (Y): CA 57.395 57.395 54.369 3.026 RESID 11 (Y): CB 39.300 39.300 38.352 0.948 RESID 11 (Y): H 7.533 7.533 8.055 -0.522 RESID 12 (P): HA 4.408 4.408 4.178 0.230 RESID 12 (P): C 176.771 176.771 177.896 -1.125 RESID 12 (P): CA 62.008 62.008 61.971 0.037 RESID 12 (P): CB 30.318 30.318 32.709 -2.390 RESID 13 (V): N 124.171 124.171 118.490 5.681 RESID 13 (V): HA 3.784 3.784 3.724 0.060 RESID 13 (V): C 178.748 178.748 177.757 0.991 RESID 13 (V): CA 65.650 65.650 64.533 1.117 RESID 13 (V): CB 31.465 31.465 32.015 -0.550 RESID 13 (V): H 8.195 8.195 8.192 0.003 RESID 14 (S): N 118.320 118.320 115.251 3.069 RESID 14 (S): HA 4.092 4.092 4.137 -0.045 RESID 14 (S): C 177.862 177.862 176.380 1.482 RESID 14 (S): CA 61.300 61.300 61.544 -0.244 RESID 14 (S): CB 61.302 61.302 62.944 -1.642 RESID 14 (S): H 8.577 8.577 8.150 0.427 RESID 15 (K): N 121.997 121.997 119.313 2.684 RESID 15 (K): HA 4.003 4.003 4.302 -0.299 RESID 15 (K): C 178.744 178.744 177.878 0.866 RESID 15 (K): CA 59.710 59.710 58.617 1.093 RESID 15 (K): CB 31.387 31.387 32.689 -1.302 RESID 15 (K): H 7.886 7.886 7.695 0.191 RESID 16 (C): N 115.824 115.824 119.921 -4.097 RESID 16 (C): HA 4.700 4.700 4.416 0.284 RESID 16 (C): C 175.843 175.843 176.294 -0.451 RESID 16 (C): CA 58.052 58.052 60.469 -2.417 RESID 16 (C): CB 40.413 40.413 25.423 14.990 RESID 16 (C): H 7.848 7.848 8.205 -0.357 RESID 17 (Q): N 115.165 115.165 117.588 -2.423 RESID 17 (Q): HA 4.152 4.152 4.067 0.085 RESID 17 (Q): C 175.310 175.310 176.486 -1.176 RESID 17 (Q): CA 56.249 56.249 57.669 -1.420 RESID 17 (Q): CB 28.656 28.656 28.811 -0.155 RESID 17 (Q): H 7.398 7.398 7.913 -0.515 RESID 18 (L): N 121.702 121.702 119.581 2.121 RESID 18 (L): HA 4.483 4.483 4.574 -0.091 RESID 18 (L): C 176.211 176.211 176.396 -0.185 RESID 18 (L): CA 53.369 53.369 53.344 0.025 RESID 18 (L): CB 42.178 42.178 42.889 -0.711 RESID 18 (L): H 7.354 7.354 8.060 -0.706 RESID 19 (A): N 128.501 128.501 128.177 0.324 RESID 19 (A): HA 4.075 4.075 3.886 0.189 RESID 19 (A): C 179.107 179.107 177.823 1.284 RESID 19 (A): CA 53.898 53.898 54.728 -0.830 RESID 19 (A): CB 17.999 17.999 18.721 -0.722 RESID 19 (A): H 8.735 8.735 8.887 -0.152 RESID 20 (N): N 116.786 116.786 114.403 2.383 RESID 20 (N): HA 4.578 4.578 4.611 -0.033 RESID 20 (N): C 174.900 174.900 177.265 -2.365 RESID 20 (N): CA 55.138 55.138 54.923 0.215 RESID 20 (N): CB 39.323 39.323 37.969 1.354 RESID 20 (N): H 9.284 9.284 7.878 1.406 RESID 21 (Q): N 123.178 123.178 121.387 1.791 RESID 21 (Q): HA 3.777 3.777 4.087 -0.310 RESID 21 (Q): C 176.327 176.327 177.399 -1.072 RESID 21 (Q): CA 59.469 59.469 58.666 0.803 RESID 21 (Q): CB 29.438 29.438 28.728 0.710 RESID 21 (Q): H 7.696 7.696 8.583 -0.887 RESID 22 (C): N 119.327 119.327 118.632 0.695 RESID 22 (C): HA 4.254 4.254 4.278 -0.024 RESID 22 (C): C 175.955 175.955 177.268 -1.313 RESID 22 (C): CA 58.392 58.392 63.164 -4.772 RESID 22 (C): CB 38.574 38.574 26.102 12.472 RESID 22 (C): H 8.495 8.495 7.844 0.651 RESID 23 (N): N 119.489 119.489 117.781 1.708 RESID 23 (N): HA 3.765 3.765 4.398 -0.633 RESID 23 (N): C 175.773 175.773 177.633 -1.860 RESID 23 (N): CA 57.865 57.865 56.357 1.508 RESID 23 (N): CB 39.261 39.261 37.360 1.901 RESID 23 (N): H 8.224 8.224 8.177 0.047 RESID 24 (Y): N 118.459 118.459 120.992 -2.533 RESID 24 (Y): HA 3.826 3.826 4.117 -0.291 RESID 24 (Y): C 178.310 178.310 178.219 0.091 RESID 24 (Y): CA 61.740 61.740 62.013 -0.273 RESID 24 (Y): CB 38.570 38.570 38.048 0.522 RESID 24 (Y): H 8.296 8.296 7.774 0.522 RESID 25 (D): N 119.944 119.944 119.580 0.364 RESID 25 (D): HA 4.604 4.604 4.423 0.181 RESID 25 (D): C 179.719 179.719 179.124 0.595 RESID 25 (D): CA 57.604 57.604 57.306 0.298 RESID 25 (D): CB 40.384 40.384 40.194 0.190 RESID 25 (D): H 9.105 9.105 8.497 0.608 RESID 26 (C): N 120.503 120.503 119.430 1.073 RESID 26 (C): HA 4.077 4.077 4.516 -0.439 RESID 26 (C): C 177.789 177.789 177.901 -0.112 RESID 26 (C): CA 60.528 60.528 62.447 -1.919 RESID 26 (C): CB 36.640 36.640 26.596 10.044 RESID 26 (C): H 9.403 9.403 9.207 0.196 RESID 27 (K): N 119.866 119.866 120.240 -0.374 RESID 27 (K): HA 4.003 4.003 4.170 -0.167 RESID 27 (K): C 177.792 177.792 179.019 -1.227 RESID 27 (K): CA 59.710 59.710 59.310 0.400 RESID 27 (K): CB 32.202 32.202 32.543 -0.341 RESID 27 (K): H 7.652 7.652 8.453 -0.801 RESID 28 (L): N 119.921 119.921 119.531 0.390 RESID 28 (L): HA 4.021 4.021 3.944 0.077 RESID 28 (L): C 178.369 178.369 177.628 0.741 RESID 28 (L): CA 57.501 57.501 56.912 0.589 RESID 28 (L): CB 42.271 42.271 41.995 0.276 RESID 28 (L): H 8.129 8.129 8.288 -0.159 RESID 29 (D): N 117.215 117.215 117.527 -0.312 RESID 29 (D): HA 4.383 4.383 4.464 -0.081 RESID 29 (D): C 178.274 178.274 176.967 1.307 RESID 29 (D): CA 56.076 56.076 56.040 0.036 RESID 29 (D): CB 40.360 40.360 41.208 -0.848 RESID 29 (D): H 9.053 9.053 8.343 0.710 RESID 30 (K): N 111.912 111.912 115.278 -3.366 RESID 30 (K): HA 4.445 4.445 4.428 0.017 RESID 30 (K): C 176.629 176.629 176.358 0.271 RESID 30 (K): CA 52.979 52.979 54.918 -1.939 RESID 30 (K): CB 31.678 31.678 33.519 -1.841 RESID 30 (K): H 6.601 6.601 7.575 -0.974 RESID 31 (H): N 112.584 112.584 115.129 -2.545 RESID 31 (H): HA 4.560 4.560 4.405 0.155 RESID 31 (H): C 174.202 174.202 174.425 -0.223 RESID 31 (H): CA 56.134 56.134 56.733 -0.599 RESID 31 (H): CB 25.610 25.610 26.192 -0.582 RESID 31 (H): H 6.937 6.937 7.747 -0.810 RESID 32 (A): N 120.390 120.390 122.017 -1.627 RESID 32 (A): HA 4.053 4.053 4.240 -0.187 RESID 32 (A): C 175.340 175.340 176.270 -0.930 RESID 32 (A): CA 50.608 50.608 51.710 -1.102 RESID 32 (A): CB 18.912 18.912 21.132 -2.220 RESID 32 (A): H 7.639 7.639 8.024 -0.385 RESID 33 (R): N 116.855 116.855 117.449 -0.594 RESID 33 (R): HA 4.091 4.091 4.632 -0.541 RESID 33 (R): C 176.630 176.630 177.984 -1.354 RESID 33 (R): CA 57.938 57.938 58.371 -0.433 RESID 33 (R): CB 30.555 30.555 31.716 -1.161 RESID 33 (R): H 8.270 8.270 8.195 0.075 RESID 34 (S): N 109.872 109.872 112.134 -2.262 RESID 34 (S): HA 4.563 4.563 4.593 -0.030 RESID 34 (S): C 173.047 173.047 173.830 -0.783 RESID 34 (S): CA 57.747 57.747 57.909 -0.162 RESID 34 (S): CB 65.477 65.477 65.181 0.296 RESID 34 (S): H 8.073 8.073 8.123 -0.050 RESID 35 (G): N 107.697 107.697 111.526 -3.829 RESID 35 (G): C 170.741 170.741 174.418 -3.677 RESID 35 (G): CA 46.918 46.918 46.273 0.645 RESID 35 (G): H 8.869 8.869 8.266 0.603 RESID 36 (E): N 118.971 118.971 119.306 -0.335 RESID 36 (E): HA 4.152 4.152 4.333 -0.181 RESID 36 (E): C 173.995 173.995 176.085 -2.090 RESID 36 (E): CA 55.491 55.491 55.596 -0.104 RESID 36 (E): CB 32.274 32.274 31.856 0.418 RESID 36 (E): H 8.226 8.226 7.787 0.439 RESID 37 (C): N 120.679 120.679 120.522 0.157 RESID 37 (C): HA 6.114 6.114 5.119 0.995 RESID 37 (C): C 173.692 173.692 174.403 -0.711 RESID 37 (C): CA 56.316 56.316 58.484 -2.168 RESID 37 (C): CB 45.938 45.938 28.501 17.437 RESID 37 (C): H 8.851 8.851 8.480 0.371 RESID 38 (F): N 120.484 120.484 119.562 0.922 RESID 38 (F): HA 4.675 4.675 4.694 -0.019 RESID 38 (F): C 175.480 175.480 173.955 1.525 RESID 38 (F): CA 56.738 56.738 56.525 0.213 RESID 38 (F): CB 43.780 43.780 42.923 0.857 RESID 38 (F): H 9.072 9.072 8.318 0.754 RESID 39 (Y): N 122.666 122.666 120.041 2.625 RESID 39 (Y): HA 4.788 4.788 5.014 -0.226 RESID 39 (Y): C 176.738 176.738 175.825 0.913 RESID 39 (Y): CA 58.938 58.938 58.164 0.774 RESID 39 (Y): CB 40.260 40.260 39.083 1.177 RESID 39 (Y): H 9.002 9.002 8.786 0.216 RESID 40 (D): N 123.525 123.525 124.504 -0.979 RESID 40 (D): HA 4.688 4.688 4.778 -0.090 RESID 40 (D): C 178.719 178.719 177.393 1.326 RESID 40 (D): CA 52.230 52.230 52.375 -0.145 RESID 40 (D): CB 40.964 40.964 41.964 -1.000 RESID 40 (D): H 8.707 8.707 8.064 0.643 RESID 41 (E): N 118.054 118.054 119.902 -1.848 RESID 41 (E): HA 4.149 4.149 4.154 -0.005 RESID 41 (E): C 177.487 177.487 176.976 0.511 RESID 41 (E): CA 58.920 58.920 59.085 -0.165 RESID 41 (E): CB 28.653 28.653 29.378 -0.725 RESID 41 (E): H 9.098 9.098 8.904 0.194 RESID 42 (K): N 120.287 120.287 116.664 3.623 RESID 42 (K): HA 4.371 4.371 4.435 -0.064 RESID 42 (K): C 175.319 175.319 175.972 -0.653 RESID 42 (K): CA 55.387 55.387 55.296 0.091 RESID 42 (K): CB 31.935 31.935 31.895 0.040 RESID 42 (K): H 8.104 8.104 8.045 0.059 RESID 43 (R): N 113.150 113.150 116.191 -3.041 RESID 43 (R): HA 3.574 3.574 4.143 -0.569 RESID 43 (R): C 174.823 174.823 174.721 0.102 RESID 43 (R): CA 57.119 57.119 57.120 -0.001 RESID 43 (R): CB 25.584 25.584 28.458 -2.874 RESID 43 (R): H 8.305 8.305 7.702 0.603 RESID 44 (N): N 118.284 118.284 115.427 2.857 RESID 44 (N): HA 4.954 4.954 4.771 0.183 RESID 44 (N): C 174.806 174.806 174.877 -0.071 RESID 44 (N): CA 52.653 52.653 52.016 0.637 RESID 44 (N): CB 39.081 39.081 39.438 -0.357 RESID 44 (N): H 8.771 8.771 7.823 0.948 RESID 45 (L): N 126.852 126.852 123.289 3.563 RESID 45 (L): HA 4.040 4.040 4.289 -0.249 RESID 45 (L): C 175.554 175.554 176.202 -0.648 RESID 45 (L): CA 55.030 55.030 54.527 0.503 RESID 45 (L): CB 42.855 42.855 40.884 1.971 RESID 45 (L): H 8.740 8.740 8.481 0.259 RESID 46 (Q): N 120.892 120.892 121.416 -0.524 RESID 46 (Q): HA 4.640 4.640 4.482 0.158 RESID 46 (Q): C 174.603 174.603 175.082 -0.479 RESID 46 (Q): CA 53.797 53.797 53.431 0.366 RESID 46 (Q): CB 32.400 32.400 30.400 2.000 RESID 46 (Q): H 8.462 8.462 8.233 0.229 RESID 47 (C): N 122.189 122.189 124.489 -2.300 RESID 47 (C): HA 4.754 4.754 4.236 0.518 RESID 47 (C): C 171.892 171.892 174.462 -2.570 RESID 47 (C): CA 55.011 55.011 59.938 -4.928 RESID 47 (C): CB 38.063 38.063 25.373 12.690 RESID 47 (C): H 9.292 9.292 8.912 0.380 RESID 48 (I): N 129.091 129.091 126.383 2.708 RESID 48 (I): HA 4.270 4.270 4.709 -0.439 RESID 48 (I): C 175.922 175.922 175.439 0.483 RESID 48 (I): CA 60.331 60.331 60.216 0.115 RESID 48 (I): CB 37.963 37.963 39.570 -1.607 RESID 48 (I): H 8.724 8.724 8.990 -0.266 RESID 49 (C): N 126.727 126.727 128.574 -1.847 RESID 49 (C): HA 5.228 5.228 4.292 0.936 RESID 49 (C): C 172.511 172.511 173.521 -1.010 RESID 49 (C): CA 51.590 51.590 59.495 -7.905 RESID 49 (C): CB 35.534 35.534 26.608 8.926 RESID 49 (C): H 8.457 8.457 8.829 -0.372 RESID 50 (D): N 122.574 122.574 125.362 -2.788 RESID 50 (D): HA 5.510 5.510 4.870 0.640 RESID 50 (D): C 176.217 176.217 174.772 1.445 RESID 50 (D): CA 52.083 52.083 52.425 -0.342 RESID 50 (D): CB 42.870 42.870 42.031 0.839 RESID 50 (D): H 8.896 8.896 8.542 0.354 RESID 51 (Y): N 125.641 125.641 122.050 3.591 RESID 51 (Y): HA 4.116 4.116 4.844 -0.728 RESID 51 (Y): C 175.491 175.491 175.288 0.203 RESID 51 (Y): CA 59.295 59.295 56.657 2.638 RESID 51 (Y): CB 38.540 38.540 37.027 1.513 RESID 51 (Y): H 9.819 9.819 7.801 2.018 RESID 52 (C): N 121.040 121.040 117.922 3.118 RESID 52 (C): HA 4.372 4.372 4.581 -0.209 RESID 52 (C): C 173.129 173.129 173.930 -0.801 RESID 52 (C): CA 55.025 55.025 58.542 -3.518 RESID 52 (C): CB 44.241 44.241 30.752 13.489 RESID 52 (C): H 9.700 9.700 7.775 1.925 RESID 53 (E): N 121.628 121.628 121.752 -0.124 RESID 53 (E): HA 4.265 4.265 4.322 -0.057 RESID 53 (E): C 174.253 174.253 175.971 -1.718 RESID 53 (E): CA 55.200 55.200 56.001 -0.801 RESID 53 (E): CB 31.198 31.198 27.733 3.465 RESID 53 (E): H 8.466 8.466 8.673 -0.207 N HA C CA CB H RESID 4 (C): 1.807 0.195 -1.453 -2.190 15.008 0.224 RESID 5 (K): -2.770 1.033 0.851 -0.935 3.642 0.401 RESID 6 (K): -4.904 0.111 1.697 0.025 0.742 0.302 RESID 7 (V): 5.820 -0.411 0.000 3.155 -0.774 0.534 RESID 8 (Y): 3.721 -0.528 0.538 -1.369 -3.887 1.361 RESID 9 (E): 6.174 0.295 -0.123 0.716 -0.801 0.548 RESID 10 (N): 0.528 -0.111 -0.150 -0.848 -0.596 0.922 RESID 11 (Y): 4.033 -0.906 ----- 3.026 0.948 -0.522 RESID 12 (P): ----- 0.230 -1.125 0.037 -2.390 ----- RESID 13 (V): 5.681 0.060 0.991 1.117 -0.550 0.003 RESID 14 (S): 3.069 -0.045 1.482 -0.244 -1.642 0.427 RESID 15 (K): 2.684 -0.299 0.866 1.093 -1.302 0.191 RESID 16 (C): -4.097 0.284 -0.451 -2.417 14.990 -0.357 RESID 17 (Q): -2.423 0.085 -1.176 -1.420 -0.155 -0.515 RESID 18 (L): 2.121 -0.091 -0.185 0.025 -0.711 -0.706 RESID 19 (A): 0.324 0.189 1.284 -0.830 -0.722 -0.152 RESID 20 (N): 2.383 -0.033 -2.365 0.215 1.354 1.406 RESID 21 (Q): 1.791 -0.310 -1.072 0.803 0.710 -0.887 RESID 22 (C): 0.695 -0.024 -1.313 -4.772 12.472 0.651 RESID 23 (N): 1.708 -0.633 -1.860 1.508 1.901 0.047 RESID 24 (Y): -2.533 -0.291 0.091 -0.273 0.522 0.522 RESID 25 (D): 0.364 0.181 0.595 0.298 0.190 0.608 RESID 26 (C): 1.073 -0.439 -0.112 -1.919 10.044 0.196 RESID 27 (K): -0.374 -0.167 -1.227 0.400 -0.341 -0.801 RESID 28 (L): 0.390 0.077 0.741 0.589 0.276 -0.159 RESID 29 (D): -0.312 -0.081 1.307 0.036 -0.848 0.710 RESID 30 (K): -3.366 0.017 0.271 -1.939 -1.841 -0.974 RESID 31 (H): -2.545 0.155 -0.223 -0.599 -0.582 -0.810 RESID 32 (A): -1.627 -0.187 -0.930 -1.102 -2.220 -0.385 RESID 33 (R): -0.594 -0.541 -1.354 -0.433 -1.161 0.075 RESID 34 (S): -2.262 -0.030 -0.783 -0.162 0.296 -0.050 RESID 35 (G): -3.829 ----- -3.677 0.645 ----- 0.603 RESID 36 (E): -0.335 -0.181 -2.090 -0.104 0.418 0.439 RESID 37 (C): 0.157 0.995 -0.711 -2.168 17.437 0.371 RESID 38 (F): 0.922 -0.019 1.525 0.213 0.857 0.754 RESID 39 (Y): 2.625 -0.226 0.913 0.774 1.177 0.216 RESID 40 (D): -0.979 -0.090 1.326 -0.145 -1.000 0.643 RESID 41 (E): -1.848 -0.005 0.511 -0.165 -0.725 0.194 RESID 42 (K): 3.623 -0.064 -0.653 0.091 0.040 0.059 RESID 43 (R): -3.041 -0.569 0.102 -0.001 -2.874 0.603 RESID 44 (N): 2.857 0.183 -0.071 0.637 -0.357 0.948 RESID 45 (L): 3.563 -0.249 -0.648 0.503 1.971 0.259 RESID 46 (Q): -0.524 0.158 -0.479 0.366 2.000 0.229 RESID 47 (C): -2.300 0.518 -2.570 -4.928 12.690 0.380 RESID 48 (I): 2.708 -0.439 0.483 0.115 -1.607 -0.266 RESID 49 (C): -1.847 0.936 -1.010 -7.905 8.926 -0.372 RESID 50 (D): -2.788 0.640 1.445 -0.342 0.839 0.354 RESID 51 (Y): 3.591 -0.728 0.203 2.638 1.513 2.018 RESID 52 (C): 3.118 -0.209 -0.801 -3.518 13.489 1.925 RESID 53 (E): -0.124 -0.057 -1.718 -0.801 3.465 -0.207 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 49 Average Difference: -0.451 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 52 Average Difference: 0.001 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 50 Average Difference: 0.278 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 51 Average Difference: 0.465 +/- 1.890 ppm DATA CS_STAT_INFO CB RMS: 5.533 ppm Count: 50 Average Difference: -2.018 +/- 5.204 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 49 Average Difference: -0.244 +/- 0.651 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.095 0.151 RESID 3 (K): C 176.970 176.970 176.850 0.120 RESID 3 (K): CA 57.314 57.314 58.859 -1.545 RESID 3 (K): CB 32.511 32.511 32.368 0.143 RESID 4 (C): N 117.663 117.663 115.108 2.555 RESID 4 (C): HA 4.614 4.614 4.444 0.170 RESID 4 (C): C 174.336 174.336 175.234 -0.898 RESID 4 (C): CA 57.281 57.281 59.406 -2.125 RESID 4 (C): CB 41.329 41.329 26.833 14.496 RESID 4 (C): H 8.552 8.552 8.157 0.395 RESID 5 (K): N 118.468 118.468 121.142 -2.674 RESID 5 (K): HA 5.519 5.519 4.533 0.986 RESID 5 (K): C 176.806 176.806 175.921 0.885 RESID 5 (K): CA 54.755 54.755 55.698 -0.943 RESID 5 (K): CB 34.548 34.548 31.094 3.454 RESID 5 (K): H 8.067 8.067 7.440 0.627 RESID 6 (K): N 121.028 121.028 124.999 -3.971 RESID 6 (K): HA 4.716 4.716 4.669 0.047 RESID 6 (K): C 176.149 176.149 174.451 1.698 RESID 6 (K): CA 55.267 55.267 54.969 0.298 RESID 6 (K): CB 36.779 36.779 36.200 0.579 RESID 6 (K): H 9.043 9.043 8.727 0.316 RESID 7 (V): N 128.686 128.686 123.028 5.658 RESID 7 (V): HA 3.897 3.897 4.328 -0.431 RESID 7 (V): C 175.013 175.013 174.857 0.156 RESID 7 (V): CA 63.816 63.816 60.371 3.445 RESID 7 (V): CB 33.142 33.142 33.419 -0.277 RESID 7 (V): H 8.991 8.991 8.547 0.444 RESID 8 (Y): N 129.909 129.909 125.692 4.217 RESID 8 (Y): HA 4.371 4.371 4.901 -0.530 RESID 8 (Y): C 175.018 175.018 174.451 0.567 RESID 8 (Y): CA 55.387 55.387 56.746 -1.359 RESID 8 (Y): CB 35.820 35.820 39.571 -3.751 RESID 8 (Y): H 9.265 9.265 7.931 1.334 RESID 9 (E): N 131.262 131.262 125.061 6.201 RESID 9 (E): HA 4.111 4.111 3.816 0.295 RESID 9 (E): C 177.071 177.071 177.171 -0.100 RESID 9 (E): CA 58.159 58.159 57.414 0.745 RESID 9 (E): CB 29.088 29.088 29.886 -0.798 RESID 9 (E): H 9.217 9.217 8.664 0.553 RESID 10 (N): N 115.995 115.995 115.452 0.543 RESID 10 (N): HA 4.354 4.354 4.463 -0.109 RESID 10 (N): C 174.465 174.465 174.597 -0.132 RESID 10 (N): CA 54.501 54.501 55.349 -0.848 RESID 10 (N): CB 37.072 37.072 37.645 -0.573 RESID 10 (N): H 9.445 9.445 8.528 0.917 RESID 11 (Y): N 122.981 122.981 118.283 4.698 RESID 11 (Y): HA 4.108 4.108 4.968 -0.860 RESID 11 (Y): CA 57.395 57.395 54.269 3.126 RESID 11 (Y): CB 39.300 39.300 38.196 1.104 RESID 11 (Y): H 7.533 7.533 8.039 -0.506 RESID 12 (P): HA 4.408 4.408 4.205 0.203 RESID 12 (P): C 176.771 176.771 177.631 -0.860 RESID 12 (P): CA 62.008 62.008 62.156 -0.147 RESID 12 (P): CB 30.318 30.318 32.389 -2.071 RESID 13 (V): N 124.171 124.171 115.644 8.527 RESID 13 (V): HA 3.784 3.784 3.823 -0.039 RESID 13 (V): C 178.748 178.748 177.430 1.318 RESID 13 (V): CA 65.650 65.650 64.790 0.860 RESID 13 (V): CB 31.465 31.465 31.671 -0.206 RESID 13 (V): H 8.195 8.195 8.305 -0.110 RESID 14 (S): N 118.320 118.320 116.176 2.144 RESID 14 (S): HA 4.092 4.092 4.125 -0.033 RESID 14 (S): C 177.862 177.862 176.542 1.320 RESID 14 (S): CA 61.300 61.300 61.733 -0.433 RESID 14 (S): CB 61.302 61.302 62.459 -1.157 RESID 14 (S): H 8.577 8.577 8.188 0.390 RESID 15 (K): N 121.997 121.997 119.826 2.171 RESID 15 (K): HA 4.003 4.003 4.360 -0.357 RESID 15 (K): C 178.744 178.744 177.822 0.922 RESID 15 (K): CA 59.710 59.710 58.392 1.318 RESID 15 (K): CB 31.387 31.387 32.692 -1.305 RESID 15 (K): H 7.886 7.886 7.713 0.173 RESID 16 (C): N 115.824 115.824 119.870 -4.046 RESID 16 (C): HA 4.700 4.700 4.416 0.284 RESID 16 (C): C 175.843 175.843 176.274 -0.431 RESID 16 (C): CA 58.052 58.052 60.536 -2.484 RESID 16 (C): CB 40.413 40.413 25.434 14.979 RESID 16 (C): H 7.848 7.848 8.252 -0.404 RESID 17 (Q): N 115.165 115.165 117.507 -2.342 RESID 17 (Q): HA 4.152 4.152 4.081 0.071 RESID 17 (Q): C 175.310 175.310 176.478 -1.168 RESID 17 (Q): CA 56.249 56.249 57.651 -1.402 RESID 17 (Q): CB 28.656 28.656 28.849 -0.193 RESID 17 (Q): H 7.398 7.398 7.938 -0.540 RESID 18 (L): N 121.702 121.702 119.502 2.200 RESID 18 (L): HA 4.483 4.483 4.582 -0.099 RESID 18 (L): C 176.211 176.211 176.438 -0.227 RESID 18 (L): CA 53.369 53.369 53.379 -0.010 RESID 18 (L): CB 42.178 42.178 43.004 -0.826 RESID 18 (L): H 7.354 7.354 8.104 -0.750 RESID 19 (A): N 128.501 128.501 128.089 0.412 RESID 19 (A): HA 4.075 4.075 3.903 0.172 RESID 19 (A): C 179.107 179.107 177.815 1.292 RESID 19 (A): CA 53.898 53.898 54.714 -0.816 RESID 19 (A): CB 17.999 17.999 18.750 -0.751 RESID 19 (A): H 8.735 8.735 8.877 -0.142 RESID 20 (N): N 116.786 116.786 113.225 3.561 RESID 20 (N): HA 4.578 4.578 4.570 0.008 RESID 20 (N): C 174.900 174.900 176.544 -1.644 RESID 20 (N): CA 55.138 55.138 54.550 0.588 RESID 20 (N): CB 39.323 39.323 37.873 1.450 RESID 20 (N): H 9.284 9.284 8.102 1.182 RESID 21 (Q): N 123.178 123.178 121.441 1.737 RESID 21 (Q): HA 3.777 3.777 4.088 -0.311 RESID 21 (Q): C 176.327 176.327 177.351 -1.024 RESID 21 (Q): CA 59.469 59.469 58.663 0.806 RESID 21 (Q): CB 29.438 29.438 28.749 0.689 RESID 21 (Q): H 7.696 7.696 8.546 -0.850 RESID 22 (C): N 119.327 119.327 118.635 0.692 RESID 22 (C): HA 4.254 4.254 4.283 -0.029 RESID 22 (C): C 175.955 175.955 177.279 -1.324 RESID 22 (C): CA 58.392 58.392 63.164 -4.772 RESID 22 (C): CB 38.574 38.574 26.113 12.461 RESID 22 (C): H 8.495 8.495 7.863 0.632 RESID 23 (N): N 119.489 119.489 117.768 1.721 RESID 23 (N): HA 3.765 3.765 4.399 -0.634 RESID 23 (N): C 175.773 175.773 177.619 -1.846 RESID 23 (N): CA 57.865 57.865 56.355 1.510 RESID 23 (N): CB 39.261 39.261 37.354 1.907 RESID 23 (N): H 8.224 8.224 8.203 0.021 RESID 24 (Y): N 118.459 118.459 120.971 -2.512 RESID 24 (Y): HA 3.826 3.826 4.115 -0.289 RESID 24 (Y): C 178.310 178.310 178.234 0.076 RESID 24 (Y): CA 61.740 61.740 61.997 -0.257 RESID 24 (Y): CB 38.570 38.570 38.040 0.530 RESID 24 (Y): H 8.296 8.296 7.776 0.520 RESID 25 (D): N 119.944 119.944 119.606 0.338 RESID 25 (D): HA 4.604 4.604 4.421 0.183 RESID 25 (D): C 179.719 179.719 179.127 0.592 RESID 25 (D): CA 57.604 57.604 57.307 0.297 RESID 25 (D): CB 40.384 40.384 40.200 0.184 RESID 25 (D): H 9.105 9.105 8.474 0.631 RESID 26 (C): N 120.503 120.503 119.461 1.042 RESID 26 (C): HA 4.077 4.077 4.503 -0.426 RESID 26 (C): C 177.789 177.789 177.901 -0.112 RESID 26 (C): CA 60.528 60.528 62.492 -1.964 RESID 26 (C): CB 36.640 36.640 26.587 10.053 RESID 26 (C): H 9.403 9.403 9.203 0.200 RESID 27 (K): N 119.866 119.866 120.181 -0.315 RESID 27 (K): HA 4.003 4.003 4.166 -0.163 RESID 27 (K): C 177.792 177.792 179.025 -1.233 RESID 27 (K): CA 59.710 59.710 59.291 0.419 RESID 27 (K): CB 32.202 32.202 32.556 -0.354 RESID 27 (K): H 7.652 7.652 8.442 -0.790 RESID 28 (L): N 119.921 119.921 119.614 0.307 RESID 28 (L): HA 4.021 4.021 3.951 0.070 RESID 28 (L): C 178.369 178.369 177.639 0.730 RESID 28 (L): CA 57.501 57.501 56.928 0.573 RESID 28 (L): CB 42.271 42.271 42.001 0.270 RESID 28 (L): H 8.129 8.129 8.297 -0.168 RESID 29 (D): N 117.215 117.215 117.494 -0.279 RESID 29 (D): HA 4.383 4.383 4.468 -0.085 RESID 29 (D): C 178.274 178.274 176.995 1.279 RESID 29 (D): CA 56.076 56.076 56.062 0.014 RESID 29 (D): CB 40.360 40.360 41.201 -0.841 RESID 29 (D): H 9.053 9.053 8.378 0.675 RESID 30 (K): N 111.912 111.912 115.229 -3.317 RESID 30 (K): HA 4.445 4.445 4.406 0.039 RESID 30 (K): C 176.629 176.629 176.407 0.222 RESID 30 (K): CA 52.979 52.979 54.959 -1.980 RESID 30 (K): CB 31.678 31.678 33.609 -1.931 RESID 30 (K): H 6.601 6.601 7.541 -0.940 RESID 31 (H): N 112.584 112.584 115.183 -2.599 RESID 31 (H): HA 4.560 4.560 4.380 0.180 RESID 31 (H): C 174.202 174.202 173.867 0.335 RESID 31 (H): CA 56.134 56.134 56.718 -0.584 RESID 31 (H): CB 25.610 25.610 26.270 -0.660 RESID 31 (H): H 6.937 6.937 7.782 -0.845 RESID 32 (A): N 120.390 120.390 121.557 -1.167 RESID 32 (A): HA 4.053 4.053 4.097 -0.044 RESID 32 (A): C 175.340 175.340 176.368 -1.028 RESID 32 (A): CA 50.608 50.608 51.667 -1.059 RESID 32 (A): CB 18.912 18.912 21.133 -2.221 RESID 32 (A): H 7.639 7.639 8.034 -0.395 RESID 33 (R): N 116.855 116.855 117.232 -0.377 RESID 33 (R): HA 4.091 4.091 4.625 -0.534 RESID 33 (R): C 176.630 176.630 178.061 -1.431 RESID 33 (R): CA 57.938 57.938 58.282 -0.344 RESID 33 (R): CB 30.555 30.555 32.011 -1.456 RESID 33 (R): H 8.270 8.270 8.147 0.123 RESID 34 (S): N 109.872 109.872 113.339 -3.467 RESID 34 (S): HA 4.563 4.563 4.497 0.066 RESID 34 (S): C 173.047 173.047 174.687 -1.640 RESID 34 (S): CA 57.747 57.747 57.952 -0.205 RESID 34 (S): CB 65.477 65.477 64.907 0.570 RESID 34 (S): H 8.073 8.073 7.948 0.125 RESID 35 (G): N 107.697 107.697 111.795 -4.098 RESID 35 (G): C 170.741 170.741 174.356 -3.615 RESID 35 (G): CA 46.918 46.918 46.402 0.516 RESID 35 (G): H 8.869 8.869 8.330 0.539 RESID 36 (E): N 118.971 118.971 119.523 -0.552 RESID 36 (E): HA 4.152 4.152 4.422 -0.270 RESID 36 (E): C 173.995 173.995 176.206 -2.211 RESID 36 (E): CA 55.491 55.491 55.464 0.027 RESID 36 (E): CB 32.274 32.274 32.174 0.100 RESID 36 (E): H 8.226 8.226 7.816 0.410 RESID 37 (C): N 120.679 120.679 120.960 -0.281 RESID 37 (C): HA 6.114 6.114 4.919 1.195 RESID 37 (C): C 173.692 173.692 174.560 -0.868 RESID 37 (C): CA 56.316 56.316 59.006 -2.690 RESID 37 (C): CB 45.938 45.938 28.148 17.790 RESID 37 (C): H 8.851 8.851 8.594 0.257 RESID 38 (F): N 120.484 120.484 119.609 0.875 RESID 38 (F): HA 4.675 4.675 4.703 -0.028 RESID 38 (F): C 175.480 175.480 173.899 1.581 RESID 38 (F): CA 56.738 56.738 56.488 0.250 RESID 38 (F): CB 43.780 43.780 42.950 0.830 RESID 38 (F): H 9.072 9.072 8.412 0.660 RESID 39 (Y): N 122.666 122.666 119.829 2.837 RESID 39 (Y): HA 4.788 4.788 5.044 -0.256 RESID 39 (Y): C 176.738 176.738 175.745 0.993 RESID 39 (Y): CA 58.938 58.938 57.981 0.957 RESID 39 (Y): CB 40.260 40.260 39.229 1.031 RESID 39 (Y): H 9.002 9.002 8.777 0.225 RESID 40 (D): N 123.525 123.525 124.479 -0.954 RESID 40 (D): HA 4.688 4.688 4.779 -0.091 RESID 40 (D): C 178.719 178.719 177.378 1.341 RESID 40 (D): CA 52.230 52.230 52.332 -0.102 RESID 40 (D): CB 40.964 40.964 41.985 -1.021 RESID 40 (D): H 8.707 8.707 8.064 0.643 RESID 41 (E): N 118.054 118.054 119.994 -1.940 RESID 41 (E): HA 4.149 4.149 4.161 -0.012 RESID 41 (E): C 177.487 177.487 176.845 0.642 RESID 41 (E): CA 58.920 58.920 59.238 -0.318 RESID 41 (E): CB 28.653 28.653 29.277 -0.624 RESID 41 (E): H 9.098 9.098 8.911 0.187 RESID 42 (K): N 120.287 120.287 117.112 3.175 RESID 42 (K): HA 4.371 4.371 4.484 -0.113 RESID 42 (K): C 175.319 175.319 175.635 -0.316 RESID 42 (K): CA 55.387 55.387 55.572 -0.185 RESID 42 (K): CB 31.935 31.935 32.026 -0.091 RESID 42 (K): H 8.104 8.104 7.899 0.205 RESID 43 (R): N 113.150 113.150 116.945 -3.795 RESID 43 (R): HA 3.574 3.574 4.110 -0.536 RESID 43 (R): C 174.823 174.823 174.746 0.077 RESID 43 (R): CA 57.119 57.119 57.562 -0.443 RESID 43 (R): CB 25.584 25.584 28.767 -3.183 RESID 43 (R): H 8.305 8.305 7.753 0.552 RESID 44 (N): N 118.284 118.284 114.764 3.520 RESID 44 (N): HA 4.954 4.954 4.797 0.157 RESID 44 (N): C 174.806 174.806 174.973 -0.167 RESID 44 (N): CA 52.653 52.653 52.043 0.610 RESID 44 (N): CB 39.081 39.081 39.744 -0.663 RESID 44 (N): H 8.771 8.771 8.020 0.751 RESID 45 (L): N 126.852 126.852 123.764 3.088 RESID 45 (L): HA 4.040 4.040 4.298 -0.258 RESID 45 (L): C 175.554 175.554 176.225 -0.671 RESID 45 (L): CA 55.030 55.030 54.566 0.464 RESID 45 (L): CB 42.855 42.855 40.694 2.161 RESID 45 (L): H 8.740 8.740 8.510 0.230 RESID 46 (Q): N 120.892 120.892 121.428 -0.536 RESID 46 (Q): HA 4.640 4.640 4.479 0.161 RESID 46 (Q): C 174.603 174.603 175.175 -0.572 RESID 46 (Q): CA 53.797 53.797 53.453 0.344 RESID 46 (Q): CB 32.400 32.400 30.394 2.006 RESID 46 (Q): H 8.462 8.462 8.386 0.076 RESID 47 (C): N 122.189 122.189 124.536 -2.347 RESID 47 (C): HA 4.754 4.754 4.262 0.492 RESID 47 (C): C 171.892 171.892 174.498 -2.606 RESID 47 (C): CA 55.011 55.011 59.943 -4.932 RESID 47 (C): CB 38.063 38.063 25.351 12.712 RESID 47 (C): H 9.292 9.292 8.917 0.375 RESID 48 (I): N 129.091 129.091 126.445 2.646 RESID 48 (I): HA 4.270 4.270 4.671 -0.401 RESID 48 (I): C 175.922 175.922 175.446 0.476 RESID 48 (I): CA 60.331 60.331 60.298 0.033 RESID 48 (I): CB 37.963 37.963 39.530 -1.567 RESID 48 (I): H 8.724 8.724 8.971 -0.247 RESID 49 (C): N 126.727 126.727 128.326 -1.599 RESID 49 (C): HA 5.228 5.228 4.287 0.941 RESID 49 (C): C 172.511 172.511 173.423 -0.912 RESID 49 (C): CA 51.590 51.590 59.733 -8.143 RESID 49 (C): CB 35.534 35.534 26.744 8.790 RESID 49 (C): H 8.457 8.457 8.777 -0.320 RESID 50 (D): N 122.574 122.574 125.259 -2.685 RESID 50 (D): HA 5.510 5.510 4.747 0.763 RESID 50 (D): C 176.217 176.217 174.784 1.433 RESID 50 (D): CA 52.083 52.083 52.385 -0.302 RESID 50 (D): CB 42.870 42.870 41.931 0.939 RESID 50 (D): H 8.896 8.896 8.541 0.355 RESID 51 (Y): N 125.641 125.641 121.685 3.956 RESID 51 (Y): HA 4.116 4.116 4.830 -0.714 RESID 51 (Y): C 175.491 175.491 175.140 0.351 RESID 51 (Y): CA 59.295 59.295 56.551 2.744 RESID 51 (Y): CB 38.540 38.540 36.857 1.683 RESID 51 (Y): H 9.819 9.819 7.958 1.861 RESID 52 (C): N 121.040 121.040 118.530 2.510 RESID 52 (C): HA 4.372 4.372 4.537 -0.165 RESID 52 (C): C 173.129 173.129 173.792 -0.663 RESID 52 (C): CA 55.025 55.025 58.702 -3.677 RESID 52 (C): CB 44.241 44.241 30.624 13.617 RESID 52 (C): H 9.700 9.700 7.751 1.949 RESID 53 (E): N 121.628 121.628 122.914 -1.286 RESID 53 (E): HA 4.265 4.265 4.216 0.049 RESID 53 (E): C 174.253 174.253 176.013 -1.760 RESID 53 (E): CA 55.200 55.200 55.706 -0.506 RESID 53 (E): CB 31.198 31.198 28.156 3.042 RESID 53 (E): H 8.466 8.466 8.700 -0.234 N HA C CA CB H RESID 4 (C): 2.555 0.170 -0.898 -2.125 14.496 0.395 RESID 5 (K): -2.674 0.986 0.885 -0.943 3.454 0.627 RESID 6 (K): -3.971 0.047 1.698 0.298 0.579 0.316 RESID 7 (V): 5.658 -0.431 0.156 3.445 -0.277 0.444 RESID 8 (Y): 4.217 -0.530 0.567 -1.359 -3.751 1.334 RESID 9 (E): 6.201 0.295 -0.100 0.745 -0.798 0.553 RESID 10 (N): 0.543 -0.109 -0.132 -0.848 -0.573 0.917 RESID 11 (Y): 4.698 -0.860 ----- 3.126 1.104 -0.506 RESID 12 (P): ----- 0.203 -0.860 -0.147 -2.071 ----- RESID 13 (V): 8.527 -0.039 1.318 0.860 -0.206 -0.110 RESID 14 (S): 2.144 -0.033 1.320 -0.433 -1.157 0.390 RESID 15 (K): 2.171 -0.357 0.922 1.318 -1.305 0.173 RESID 16 (C): -4.046 0.284 -0.431 -2.484 14.979 -0.404 RESID 17 (Q): -2.342 0.071 -1.168 -1.402 -0.193 -0.540 RESID 18 (L): 2.200 -0.099 -0.227 -0.010 -0.826 -0.750 RESID 19 (A): 0.412 0.172 1.292 -0.816 -0.751 -0.142 RESID 20 (N): 3.561 0.008 -1.644 0.588 1.450 1.182 RESID 21 (Q): 1.737 -0.311 -1.024 0.806 0.689 -0.850 RESID 22 (C): 0.692 -0.029 -1.324 -4.772 12.461 0.632 RESID 23 (N): 1.721 -0.634 -1.846 1.510 1.907 0.021 RESID 24 (Y): -2.512 -0.289 0.076 -0.257 0.530 0.520 RESID 25 (D): 0.338 0.183 0.592 0.297 0.184 0.631 RESID 26 (C): 1.042 -0.426 -0.112 -1.964 10.053 0.200 RESID 27 (K): -0.315 -0.163 -1.233 0.419 -0.354 -0.790 RESID 28 (L): 0.307 0.070 0.730 0.573 0.270 -0.168 RESID 29 (D): -0.279 -0.085 1.279 0.014 -0.841 0.675 RESID 30 (K): -3.317 0.039 0.222 -1.980 -1.931 -0.940 RESID 31 (H): -2.599 0.180 0.335 -0.584 -0.660 -0.845 RESID 32 (A): -1.167 -0.044 -1.028 -1.059 -2.221 -0.395 RESID 33 (R): -0.377 -0.534 -1.431 -0.344 -1.456 0.123 RESID 34 (S): -3.467 0.066 -1.640 -0.205 0.570 0.125 RESID 35 (G): -4.098 ----- -3.615 0.516 ----- 0.539 RESID 36 (E): -0.552 -0.270 -2.211 0.027 0.100 0.410 RESID 37 (C): -0.281 1.195 -0.868 -2.690 17.790 0.257 RESID 38 (F): 0.875 -0.028 1.581 0.250 0.830 0.660 RESID 39 (Y): 2.837 -0.256 0.993 0.957 1.031 0.225 RESID 40 (D): -0.954 -0.091 1.341 -0.102 -1.021 0.643 RESID 41 (E): -1.940 -0.012 0.642 -0.318 -0.624 0.187 RESID 42 (K): 3.175 -0.113 -0.316 -0.185 -0.091 0.205 RESID 43 (R): -3.795 -0.536 0.077 -0.443 -3.183 0.552 RESID 44 (N): 3.520 0.157 -0.167 0.610 -0.663 0.751 RESID 45 (L): 3.088 -0.258 -0.671 0.464 2.161 0.230 RESID 46 (Q): -0.536 0.161 -0.572 0.344 2.006 0.076 RESID 47 (C): -2.347 0.492 -2.606 -4.932 12.712 0.375 RESID 48 (I): 2.646 -0.401 0.476 0.033 -1.567 -0.247 RESID 49 (C): -1.599 0.941 -0.912 -8.143 8.790 -0.320 RESID 50 (D): -2.685 0.763 1.433 -0.302 0.939 0.355 RESID 51 (Y): 3.956 -0.714 0.351 2.744 1.683 1.861 RESID 52 (C): 2.510 -0.165 -0.663 -3.677 13.617 1.949 RESID 53 (E): -1.286 0.049 -1.760 -0.506 3.042 -0.234 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 49 Average Difference: -0.494 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 52 Average Difference: -0.006 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 50 Average Difference: 0.221 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.989 ppm Count: 51 Average Difference: 0.483 +/- 1.949 ppm DATA CS_STAT_INFO CB RMS: 5.524 ppm Count: 50 Average Difference: -2.021 +/- 5.193 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 49 Average Difference: -0.230 +/- 0.628 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.013 0.233 RESID 3 (K): C 176.970 176.970 177.573 -0.603 RESID 3 (K): CA 57.314 57.314 59.316 -2.002 RESID 3 (K): CB 32.511 32.511 32.536 -0.025 RESID 4 (C): N 117.663 117.663 114.236 3.427 RESID 4 (C): HA 4.614 4.614 4.403 0.211 RESID 4 (C): C 174.336 174.336 175.580 -1.244 RESID 4 (C): CA 57.281 57.281 59.247 -1.966 RESID 4 (C): CB 41.329 41.329 25.954 15.375 RESID 4 (C): H 8.552 8.552 8.359 0.193 RESID 5 (K): N 118.468 118.468 121.002 -2.534 RESID 5 (K): HA 5.519 5.519 4.607 0.912 RESID 5 (K): C 176.806 176.806 175.797 1.009 RESID 5 (K): CA 54.755 54.755 55.168 -0.413 RESID 5 (K): CB 34.548 34.548 31.112 3.436 RESID 5 (K): H 8.067 8.067 7.623 0.444 RESID 6 (K): N 121.028 121.028 125.384 -4.356 RESID 6 (K): HA 4.716 4.716 4.604 0.112 RESID 6 (K): C 176.149 176.149 174.315 1.834 RESID 6 (K): CA 55.267 55.267 54.970 0.297 RESID 6 (K): CB 36.779 36.779 35.949 0.830 RESID 6 (K): H 9.043 9.043 8.681 0.362 RESID 7 (V): N 128.686 128.686 122.871 5.815 RESID 7 (V): HA 3.897 3.897 4.241 -0.344 RESID 7 (V): C 175.013 175.013 174.979 0.034 RESID 7 (V): CA 63.816 63.816 60.792 3.024 RESID 7 (V): CB 33.142 33.142 33.650 -0.508 RESID 7 (V): H 8.991 8.991 8.433 0.558 RESID 8 (Y): N 129.909 129.909 125.951 3.958 RESID 8 (Y): HA 4.371 4.371 4.869 -0.498 RESID 8 (Y): C 175.018 175.018 174.648 0.370 RESID 8 (Y): CA 55.387 55.387 56.772 -1.385 RESID 8 (Y): CB 35.820 35.820 40.338 -4.518 RESID 8 (Y): H 9.265 9.265 7.916 1.349 RESID 9 (E): N 131.262 131.262 125.145 6.117 RESID 9 (E): HA 4.111 4.111 3.811 0.300 RESID 9 (E): C 177.071 177.071 177.096 -0.025 RESID 9 (E): CA 58.159 58.159 57.350 0.809 RESID 9 (E): CB 29.088 29.088 29.879 -0.791 RESID 9 (E): H 9.217 9.217 8.646 0.571 RESID 10 (N): N 115.995 115.995 115.541 0.454 RESID 10 (N): HA 4.354 4.354 4.447 -0.093 RESID 10 (N): C 174.465 174.465 174.535 -0.070 RESID 10 (N): CA 54.501 54.501 55.306 -0.805 RESID 10 (N): CB 37.072 37.072 37.697 -0.625 RESID 10 (N): H 9.445 9.445 8.468 0.977 RESID 11 (Y): N 122.981 122.981 117.912 5.069 RESID 11 (Y): HA 4.108 4.108 4.960 -0.852 RESID 11 (Y): CA 57.395 57.395 54.113 3.282 RESID 11 (Y): CB 39.300 39.300 38.073 1.227 RESID 11 (Y): H 7.533 7.533 7.833 -0.300 RESID 12 (P): HA 4.408 4.408 4.231 0.177 RESID 12 (P): C 176.771 176.771 177.712 -0.941 RESID 12 (P): CA 62.008 62.008 62.243 -0.235 RESID 12 (P): CB 30.318 30.318 32.389 -2.071 RESID 13 (V): N 124.171 124.171 115.600 8.571 RESID 13 (V): HA 3.784 3.784 3.832 -0.048 RESID 13 (V): C 178.748 178.748 177.439 1.309 RESID 13 (V): CA 65.650 65.650 64.883 0.767 RESID 13 (V): CB 31.465 31.465 31.656 -0.191 RESID 13 (V): H 8.195 8.195 8.336 -0.141 RESID 14 (S): N 118.320 118.320 116.356 1.964 RESID 14 (S): HA 4.092 4.092 4.147 -0.055 RESID 14 (S): C 177.862 177.862 176.609 1.253 RESID 14 (S): CA 61.300 61.300 61.635 -0.334 RESID 14 (S): CB 61.302 61.302 62.395 -1.093 RESID 14 (S): H 8.577 8.577 8.152 0.425 RESID 15 (K): N 121.997 121.997 119.673 2.324 RESID 15 (K): HA 4.003 4.003 4.353 -0.350 RESID 15 (K): C 178.744 178.744 177.937 0.807 RESID 15 (K): CA 59.710 59.710 57.679 2.031 RESID 15 (K): CB 31.387 31.387 32.204 -0.817 RESID 15 (K): H 7.886 7.886 7.849 0.037 RESID 16 (C): N 115.824 115.824 119.740 -3.916 RESID 16 (C): HA 4.700 4.700 4.471 0.229 RESID 16 (C): C 175.843 175.843 176.367 -0.524 RESID 16 (C): CA 58.052 58.052 60.489 -2.437 RESID 16 (C): CB 40.413 40.413 25.486 14.927 RESID 16 (C): H 7.848 7.848 8.190 -0.342 RESID 17 (Q): N 115.165 115.165 117.574 -2.409 RESID 17 (Q): HA 4.152 4.152 4.097 0.055 RESID 17 (Q): C 175.310 175.310 176.493 -1.183 RESID 17 (Q): CA 56.249 56.249 57.706 -1.457 RESID 17 (Q): CB 28.656 28.656 28.947 -0.291 RESID 17 (Q): H 7.398 7.398 7.902 -0.504 RESID 18 (L): N 121.702 121.702 119.384 2.318 RESID 18 (L): HA 4.483 4.483 4.593 -0.110 RESID 18 (L): C 176.211 176.211 176.486 -0.275 RESID 18 (L): CA 53.369 53.369 53.359 0.010 RESID 18 (L): CB 42.178 42.178 42.999 -0.821 RESID 18 (L): H 7.354 7.354 8.070 -0.716 RESID 19 (A): N 128.501 128.501 128.082 0.419 RESID 19 (A): HA 4.075 4.075 3.919 0.156 RESID 19 (A): C 179.107 179.107 177.819 1.288 RESID 19 (A): CA 53.898 53.898 54.733 -0.835 RESID 19 (A): CB 17.999 17.999 18.757 -0.758 RESID 19 (A): H 8.735 8.735 8.904 -0.169 RESID 20 (N): N 116.786 116.786 113.217 3.569 RESID 20 (N): HA 4.578 4.578 4.582 -0.004 RESID 20 (N): C 174.900 174.900 176.535 -1.635 RESID 20 (N): CA 55.138 55.138 54.485 0.653 RESID 20 (N): CB 39.323 39.323 37.851 1.472 RESID 20 (N): H 9.284 9.284 8.097 1.187 RESID 21 (Q): N 123.178 123.178 121.569 1.609 RESID 21 (Q): HA 3.777 3.777 4.097 -0.320 RESID 21 (Q): C 176.327 176.327 177.334 -1.007 RESID 21 (Q): CA 59.469 59.469 58.600 0.869 RESID 21 (Q): CB 29.438 29.438 28.710 0.728 RESID 21 (Q): H 7.696 7.696 8.585 -0.889 RESID 22 (C): N 119.327 119.327 118.577 0.750 RESID 22 (C): HA 4.254 4.254 4.268 -0.014 RESID 22 (C): C 175.955 175.955 177.284 -1.329 RESID 22 (C): CA 58.392 58.392 63.166 -4.774 RESID 22 (C): CB 38.574 38.574 26.098 12.476 RESID 22 (C): H 8.495 8.495 7.876 0.619 RESID 23 (N): N 119.489 119.489 117.566 1.923 RESID 23 (N): HA 3.765 3.765 4.433 -0.668 RESID 23 (N): C 175.773 175.773 177.811 -2.038 RESID 23 (N): CA 57.865 57.865 56.234 1.631 RESID 23 (N): CB 39.261 39.261 37.363 1.898 RESID 23 (N): H 8.224 8.224 8.371 -0.147 RESID 24 (Y): N 118.459 118.459 121.005 -2.546 RESID 24 (Y): HA 3.826 3.826 4.120 -0.294 RESID 24 (Y): C 178.310 178.310 178.297 0.013 RESID 24 (Y): CA 61.740 61.740 61.987 -0.247 RESID 24 (Y): CB 38.570 38.570 38.041 0.529 RESID 24 (Y): H 8.296 8.296 7.801 0.495 RESID 25 (D): N 119.944 119.944 119.598 0.346 RESID 25 (D): HA 4.604 4.604 4.444 0.160 RESID 25 (D): C 179.719 179.719 179.141 0.578 RESID 25 (D): CA 57.604 57.604 57.370 0.234 RESID 25 (D): CB 40.384 40.384 40.318 0.066 RESID 25 (D): H 9.105 9.105 8.566 0.539 RESID 26 (C): N 120.503 120.503 119.481 1.022 RESID 26 (C): HA 4.077 4.077 4.488 -0.411 RESID 26 (C): C 177.789 177.789 177.901 -0.112 RESID 26 (C): CA 60.528 60.528 62.505 -1.977 RESID 26 (C): CB 36.640 36.640 26.600 10.040 RESID 26 (C): H 9.403 9.403 9.203 0.200 RESID 27 (K): N 119.866 119.866 120.191 -0.325 RESID 27 (K): HA 4.003 4.003 4.181 -0.178 RESID 27 (K): C 177.792 177.792 179.035 -1.243 RESID 27 (K): CA 59.710 59.710 59.290 0.420 RESID 27 (K): CB 32.202 32.202 32.562 -0.360 RESID 27 (K): H 7.652 7.652 8.449 -0.797 RESID 28 (L): N 119.921 119.921 119.623 0.298 RESID 28 (L): HA 4.021 4.021 3.939 0.082 RESID 28 (L): C 178.369 178.369 177.631 0.738 RESID 28 (L): CA 57.501 57.501 56.957 0.544 RESID 28 (L): CB 42.271 42.271 41.993 0.278 RESID 28 (L): H 8.129 8.129 8.334 -0.205 RESID 29 (D): N 117.215 117.215 117.441 -0.226 RESID 29 (D): HA 4.383 4.383 4.490 -0.107 RESID 29 (D): C 178.274 178.274 176.940 1.334 RESID 29 (D): CA 56.076 56.076 55.999 0.077 RESID 29 (D): CB 40.360 40.360 41.284 -0.924 RESID 29 (D): H 9.053 9.053 8.357 0.696 RESID 30 (K): N 111.912 111.912 115.426 -3.514 RESID 30 (K): HA 4.445 4.445 4.398 0.047 RESID 30 (K): C 176.629 176.629 176.351 0.278 RESID 30 (K): CA 52.979 52.979 54.894 -1.915 RESID 30 (K): CB 31.678 31.678 33.362 -1.684 RESID 30 (K): H 6.601 6.601 7.636 -1.035 RESID 31 (H): N 112.584 112.584 115.092 -2.508 RESID 31 (H): HA 4.560 4.560 4.378 0.182 RESID 31 (H): C 174.202 174.202 173.936 0.266 RESID 31 (H): CA 56.134 56.134 56.759 -0.625 RESID 31 (H): CB 25.610 25.610 26.185 -0.575 RESID 31 (H): H 6.937 6.937 7.673 -0.736 RESID 32 (A): N 120.390 120.390 121.426 -1.036 RESID 32 (A): HA 4.053 4.053 4.250 -0.197 RESID 32 (A): C 175.340 175.340 176.541 -1.201 RESID 32 (A): CA 50.608 50.608 51.771 -1.163 RESID 32 (A): CB 18.912 18.912 21.338 -2.426 RESID 32 (A): H 7.639 7.639 8.113 -0.474 RESID 33 (R): N 116.855 116.855 117.439 -0.584 RESID 33 (R): HA 4.091 4.091 4.540 -0.449 RESID 33 (R): C 176.630 176.630 178.291 -1.661 RESID 33 (R): CA 57.938 57.938 58.563 -0.625 RESID 33 (R): CB 30.555 30.555 32.077 -1.522 RESID 33 (R): H 8.270 8.270 8.042 0.228 RESID 34 (S): N 109.872 109.872 113.209 -3.337 RESID 34 (S): HA 4.563 4.563 4.544 0.019 RESID 34 (S): C 173.047 173.047 174.713 -1.666 RESID 34 (S): CA 57.747 57.747 58.156 -0.409 RESID 34 (S): CB 65.477 65.477 65.057 0.420 RESID 34 (S): H 8.073 8.073 7.936 0.137 RESID 35 (G): N 107.697 107.697 111.900 -4.203 RESID 35 (G): C 170.741 170.741 174.343 -3.602 RESID 35 (G): CA 46.918 46.918 46.388 0.530 RESID 35 (G): H 8.869 8.869 8.377 0.492 RESID 36 (E): N 118.971 118.971 119.482 -0.511 RESID 36 (E): HA 4.152 4.152 4.476 -0.324 RESID 36 (E): C 173.995 173.995 176.188 -2.193 RESID 36 (E): CA 55.491 55.491 55.615 -0.124 RESID 36 (E): CB 32.274 32.274 32.298 -0.024 RESID 36 (E): H 8.226 8.226 8.000 0.226 RESID 37 (C): N 120.679 120.679 120.682 -0.003 RESID 37 (C): HA 6.114 6.114 5.016 1.098 RESID 37 (C): C 173.692 173.692 174.568 -0.876 RESID 37 (C): CA 56.316 56.316 58.825 -2.509 RESID 37 (C): CB 45.938 45.938 28.328 17.610 RESID 37 (C): H 8.851 8.851 8.606 0.245 RESID 38 (F): N 120.484 120.484 119.575 0.909 RESID 38 (F): HA 4.675 4.675 4.725 -0.050 RESID 38 (F): C 175.480 175.480 173.903 1.577 RESID 38 (F): CA 56.738 56.738 56.507 0.231 RESID 38 (F): CB 43.780 43.780 42.926 0.854 RESID 38 (F): H 9.072 9.072 8.429 0.643 RESID 39 (Y): N 122.666 122.666 119.839 2.827 RESID 39 (Y): HA 4.788 4.788 5.078 -0.290 RESID 39 (Y): C 176.738 176.738 175.777 0.961 RESID 39 (Y): CA 58.938 58.938 57.961 0.977 RESID 39 (Y): CB 40.260 40.260 39.270 0.990 RESID 39 (Y): H 9.002 9.002 8.785 0.217 RESID 40 (D): N 123.525 123.525 124.085 -0.560 RESID 40 (D): HA 4.688 4.688 4.833 -0.145 RESID 40 (D): C 178.719 178.719 176.904 1.815 RESID 40 (D): CA 52.230 52.230 52.305 -0.075 RESID 40 (D): CB 40.964 40.964 41.936 -0.972 RESID 40 (D): H 8.707 8.707 8.077 0.630 RESID 41 (E): N 118.054 118.054 120.959 -2.905 RESID 41 (E): HA 4.149 4.149 4.084 0.065 RESID 41 (E): C 177.487 177.487 176.740 0.747 RESID 41 (E): CA 58.920 58.920 59.373 -0.454 RESID 41 (E): CB 28.653 28.653 29.885 -1.232 RESID 41 (E): H 9.098 9.098 8.925 0.173 RESID 42 (K): N 120.287 120.287 116.960 3.327 RESID 42 (K): HA 4.371 4.371 4.396 -0.025 RESID 42 (K): C 175.319 175.319 175.596 -0.277 RESID 42 (K): CA 55.387 55.387 55.734 -0.347 RESID 42 (K): CB 31.935 31.935 31.933 0.002 RESID 42 (K): H 8.104 8.104 7.987 0.117 RESID 43 (R): N 113.150 113.150 116.322 -3.172 RESID 43 (R): HA 3.574 3.574 4.190 -0.616 RESID 43 (R): C 174.823 174.823 174.662 0.161 RESID 43 (R): CA 57.119 57.119 57.060 0.059 RESID 43 (R): CB 25.584 25.584 28.478 -2.894 RESID 43 (R): H 8.305 8.305 7.889 0.416 RESID 44 (N): N 118.284 118.284 115.386 2.898 RESID 44 (N): HA 4.954 4.954 4.783 0.171 RESID 44 (N): C 174.806 174.806 174.933 -0.127 RESID 44 (N): CA 52.653 52.653 52.037 0.616 RESID 44 (N): CB 39.081 39.081 39.475 -0.394 RESID 44 (N): H 8.771 8.771 7.834 0.937 RESID 45 (L): N 126.852 126.852 123.541 3.311 RESID 45 (L): HA 4.040 4.040 4.358 -0.318 RESID 45 (L): C 175.554 175.554 176.255 -0.701 RESID 45 (L): CA 55.030 55.030 54.540 0.490 RESID 45 (L): CB 42.855 42.855 40.808 2.047 RESID 45 (L): H 8.740 8.740 8.511 0.229 RESID 46 (Q): N 120.892 120.892 121.458 -0.566 RESID 46 (Q): HA 4.640 4.640 4.532 0.108 RESID 46 (Q): C 174.603 174.603 175.155 -0.552 RESID 46 (Q): CA 53.797 53.797 53.495 0.302 RESID 46 (Q): CB 32.400 32.400 30.490 1.910 RESID 46 (Q): H 8.462 8.462 8.356 0.106 RESID 47 (C): N 122.189 122.189 124.541 -2.352 RESID 47 (C): HA 4.754 4.754 4.283 0.471 RESID 47 (C): C 171.892 171.892 174.574 -2.682 RESID 47 (C): CA 55.011 55.011 59.938 -4.927 RESID 47 (C): CB 38.063 38.063 25.341 12.722 RESID 47 (C): H 9.292 9.292 8.990 0.302 RESID 48 (I): N 129.091 129.091 126.516 2.575 RESID 48 (I): HA 4.270 4.270 4.619 -0.349 RESID 48 (I): C 175.922 175.922 175.422 0.500 RESID 48 (I): CA 60.331 60.331 60.402 -0.071 RESID 48 (I): CB 37.963 37.963 39.389 -1.426 RESID 48 (I): H 8.724 8.724 9.050 -0.326 RESID 49 (C): N 126.727 126.727 128.659 -1.932 RESID 49 (C): HA 5.228 5.228 4.292 0.936 RESID 49 (C): C 172.511 172.511 173.521 -1.010 RESID 49 (C): CA 51.590 51.590 59.364 -7.774 RESID 49 (C): CB 35.534 35.534 26.620 8.914 RESID 49 (C): H 8.457 8.457 8.755 -0.298 RESID 50 (D): N 122.574 122.574 125.371 -2.797 RESID 50 (D): HA 5.510 5.510 4.768 0.742 RESID 50 (D): C 176.217 176.217 174.758 1.459 RESID 50 (D): CA 52.083 52.083 52.319 -0.236 RESID 50 (D): CB 42.870 42.870 41.782 1.088 RESID 50 (D): H 8.896 8.896 8.503 0.393 RESID 51 (Y): N 125.641 125.641 122.530 3.111 RESID 51 (Y): HA 4.116 4.116 4.628 -0.512 RESID 51 (Y): C 175.491 175.491 174.557 0.934 RESID 51 (Y): CA 59.295 59.295 57.719 1.576 RESID 51 (Y): CB 38.540 38.540 36.687 1.853 RESID 51 (Y): H 9.819 9.819 7.561 2.258 RESID 52 (C): N 121.040 121.040 117.325 3.715 RESID 52 (C): HA 4.372 4.372 4.541 -0.169 RESID 52 (C): C 173.129 173.129 173.834 -0.705 RESID 52 (C): CA 55.025 55.025 58.296 -3.271 RESID 52 (C): CB 44.241 44.241 30.473 13.768 RESID 52 (C): H 9.700 9.700 7.587 2.113 RESID 53 (E): N 121.628 121.628 122.261 -0.633 RESID 53 (E): HA 4.265 4.265 4.654 -0.389 RESID 53 (E): C 174.253 174.253 175.821 -1.568 RESID 53 (E): CA 55.200 55.200 56.278 -1.078 RESID 53 (E): CB 31.198 31.198 28.153 3.045 RESID 53 (E): H 8.466 8.466 8.710 -0.244 N HA C CA CB H RESID 4 (C): 3.427 0.211 -1.244 -1.966 15.375 0.193 RESID 5 (K): -2.534 0.912 1.009 -0.413 3.436 0.444 RESID 6 (K): -4.356 0.112 1.834 0.297 0.830 0.362 RESID 7 (V): 5.815 -0.344 0.034 3.024 -0.508 0.558 RESID 8 (Y): 3.958 -0.498 0.370 -1.385 -4.518 1.349 RESID 9 (E): 6.117 0.300 -0.025 0.809 -0.791 0.571 RESID 10 (N): 0.454 -0.093 -0.070 -0.805 -0.625 0.977 RESID 11 (Y): 5.069 -0.852 ----- 3.282 1.227 -0.300 RESID 12 (P): ----- 0.177 -0.941 -0.235 -2.071 ----- RESID 13 (V): 8.571 -0.048 1.309 0.767 -0.191 -0.141 RESID 14 (S): 1.964 -0.055 1.253 -0.334 -1.093 0.425 RESID 15 (K): 2.324 -0.350 0.807 2.031 -0.817 0.037 RESID 16 (C): -3.916 0.229 -0.524 -2.437 14.927 -0.342 RESID 17 (Q): -2.409 0.055 -1.183 -1.457 -0.291 -0.504 RESID 18 (L): 2.318 -0.110 -0.275 0.010 -0.821 -0.716 RESID 19 (A): 0.419 0.156 1.288 -0.835 -0.758 -0.169 RESID 20 (N): 3.569 -0.004 -1.635 0.653 1.472 1.187 RESID 21 (Q): 1.609 -0.320 -1.007 0.869 0.728 -0.889 RESID 22 (C): 0.750 -0.014 -1.329 -4.774 12.476 0.619 RESID 23 (N): 1.923 -0.668 -2.038 1.631 1.898 -0.147 RESID 24 (Y): -2.546 -0.294 0.013 -0.247 0.529 0.495 RESID 25 (D): 0.346 0.160 0.578 0.234 0.066 0.539 RESID 26 (C): 1.022 -0.411 -0.112 -1.977 10.040 0.200 RESID 27 (K): -0.325 -0.178 -1.243 0.420 -0.360 -0.797 RESID 28 (L): 0.298 0.082 0.738 0.544 0.278 -0.205 RESID 29 (D): -0.226 -0.107 1.334 0.077 -0.924 0.696 RESID 30 (K): -3.514 0.047 0.278 -1.915 -1.684 -1.035 RESID 31 (H): -2.508 0.182 0.266 -0.625 -0.575 -0.736 RESID 32 (A): -1.036 -0.197 -1.201 -1.163 -2.426 -0.474 RESID 33 (R): -0.584 -0.449 -1.661 -0.625 -1.522 0.228 RESID 34 (S): -3.337 0.019 -1.666 -0.409 0.420 0.137 RESID 35 (G): -4.203 ----- -3.602 0.530 ----- 0.492 RESID 36 (E): -0.511 -0.324 -2.193 -0.124 -0.024 0.226 RESID 37 (C): -0.003 1.098 -0.876 -2.509 17.610 0.245 RESID 38 (F): 0.909 -0.050 1.577 0.231 0.854 0.643 RESID 39 (Y): 2.827 -0.290 0.961 0.977 0.990 0.217 RESID 40 (D): -0.560 -0.145 1.815 -0.075 -0.972 0.630 RESID 41 (E): -2.905 0.065 0.747 -0.454 -1.232 0.173 RESID 42 (K): 3.327 -0.025 -0.277 -0.347 0.002 0.117 RESID 43 (R): -3.172 -0.616 0.161 0.059 -2.894 0.416 RESID 44 (N): 2.898 0.171 -0.127 0.616 -0.394 0.937 RESID 45 (L): 3.311 -0.318 -0.701 0.490 2.047 0.229 RESID 46 (Q): -0.566 0.108 -0.552 0.302 1.910 0.106 RESID 47 (C): -2.352 0.471 -2.682 -4.927 12.722 0.302 RESID 48 (I): 2.575 -0.349 0.500 -0.071 -1.426 -0.326 RESID 49 (C): -1.932 0.936 -1.010 -7.774 8.914 -0.298 RESID 50 (D): -2.797 0.742 1.459 -0.236 1.088 0.393 RESID 51 (Y): 3.111 -0.512 0.934 1.576 1.853 2.258 RESID 52 (C): 3.715 -0.169 -0.705 -3.271 13.768 2.113 RESID 53 (E): -0.633 -0.389 -1.568 -1.078 3.045 -0.244 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 49 Average Difference: -0.525 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 52 Average Difference: 0.005 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 50 Average Difference: 0.236 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.929 ppm Count: 51 Average Difference: 0.491 +/- 1.884 ppm DATA CS_STAT_INFO CB RMS: 5.578 ppm Count: 50 Average Difference: -2.031 +/- 5.247 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 49 Average Difference: -0.228 +/- 0.663 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.039 0.207 RESID 3 (K): C 176.970 176.970 177.898 -0.928 RESID 3 (K): CA 57.314 57.314 59.766 -2.452 RESID 3 (K): CB 32.511 32.511 32.282 0.229 RESID 4 (C): N 117.663 117.663 113.988 3.675 RESID 4 (C): HA 4.614 4.614 4.436 0.178 RESID 4 (C): C 174.336 174.336 175.543 -1.207 RESID 4 (C): CA 57.281 57.281 59.475 -2.194 RESID 4 (C): CB 41.329 41.329 26.000 15.329 RESID 4 (C): H 8.552 8.552 8.454 0.098 RESID 5 (K): N 118.468 118.468 120.977 -2.509 RESID 5 (K): HA 5.519 5.519 4.480 1.039 RESID 5 (K): C 176.806 176.806 175.762 1.044 RESID 5 (K): CA 54.755 54.755 55.239 -0.484 RESID 5 (K): CB 34.548 34.548 31.104 3.444 RESID 5 (K): H 8.067 8.067 7.650 0.417 RESID 6 (K): N 121.028 121.028 125.499 -4.471 RESID 6 (K): HA 4.716 4.716 4.641 0.075 RESID 6 (K): C 176.149 176.149 174.792 1.357 RESID 6 (K): CA 55.267 55.267 55.031 0.236 RESID 6 (K): CB 36.779 36.779 36.052 0.727 RESID 6 (K): H 9.043 9.043 8.360 0.683 RESID 7 (V): N 128.686 128.686 121.812 6.874 RESID 7 (V): HA 3.897 3.897 4.233 -0.336 RESID 7 (V): C 175.013 175.013 175.394 -0.381 RESID 7 (V): CA 63.816 63.816 61.496 2.320 RESID 7 (V): CB 33.142 33.142 32.708 0.434 RESID 7 (V): H 8.991 8.991 8.500 0.491 RESID 8 (Y): N 129.909 129.909 125.572 4.337 RESID 8 (Y): HA 4.371 4.371 4.856 -0.485 RESID 8 (Y): C 175.018 175.018 174.574 0.444 RESID 8 (Y): CA 55.387 55.387 56.833 -1.446 RESID 8 (Y): CB 35.820 35.820 39.622 -3.802 RESID 8 (Y): H 9.265 9.265 7.954 1.311 RESID 9 (E): N 131.262 131.262 125.295 5.967 RESID 9 (E): HA 4.111 4.111 3.766 0.345 RESID 9 (E): C 177.071 177.071 177.072 -0.001 RESID 9 (E): CA 58.159 58.159 57.230 0.929 RESID 9 (E): CB 29.088 29.088 29.909 -0.821 RESID 9 (E): H 9.217 9.217 8.612 0.605 RESID 10 (N): N 115.995 115.995 115.607 0.388 RESID 10 (N): HA 4.354 4.354 4.454 -0.100 RESID 10 (N): C 174.465 174.465 174.569 -0.104 RESID 10 (N): CA 54.501 54.501 55.336 -0.835 RESID 10 (N): CB 37.072 37.072 37.628 -0.556 RESID 10 (N): H 9.445 9.445 8.505 0.940 RESID 11 (Y): N 122.981 122.981 118.233 4.748 RESID 11 (Y): HA 4.108 4.108 4.962 -0.854 RESID 11 (Y): CA 57.395 57.395 54.226 3.169 RESID 11 (Y): CB 39.300 39.300 38.169 1.131 RESID 11 (Y): H 7.533 7.533 8.007 -0.474 RESID 12 (P): HA 4.408 4.408 4.214 0.194 RESID 12 (P): C 176.771 176.771 177.606 -0.835 RESID 12 (P): CA 62.008 62.008 62.100 -0.092 RESID 12 (P): CB 30.318 30.318 32.392 -2.074 RESID 13 (V): N 124.171 124.171 115.316 8.855 RESID 13 (V): HA 3.784 3.784 3.800 -0.016 RESID 13 (V): C 178.748 178.748 177.350 1.398 RESID 13 (V): CA 65.650 65.650 64.834 0.816 RESID 13 (V): CB 31.465 31.465 31.625 -0.160 RESID 13 (V): H 8.195 8.195 8.312 -0.117 RESID 14 (S): N 118.320 118.320 115.926 2.394 RESID 14 (S): HA 4.092 4.092 4.141 -0.049 RESID 14 (S): C 177.862 177.862 176.875 0.987 RESID 14 (S): CA 61.300 61.300 61.578 -0.279 RESID 14 (S): CB 61.302 61.302 62.159 -0.857 RESID 14 (S): H 8.577 8.577 8.225 0.352 RESID 15 (K): N 121.997 121.997 119.904 2.093 RESID 15 (K): HA 4.003 4.003 4.334 -0.331 RESID 15 (K): C 178.744 178.744 178.000 0.744 RESID 15 (K): CA 59.710 59.710 58.377 1.333 RESID 15 (K): CB 31.387 31.387 32.598 -1.211 RESID 15 (K): H 7.886 7.886 7.734 0.152 RESID 16 (C): N 115.824 115.824 119.839 -4.015 RESID 16 (C): HA 4.700 4.700 4.396 0.304 RESID 16 (C): C 175.843 175.843 176.218 -0.375 RESID 16 (C): CA 58.052 58.052 60.551 -2.499 RESID 16 (C): CB 40.413 40.413 25.438 14.975 RESID 16 (C): H 7.848 7.848 8.214 -0.366 RESID 17 (Q): N 115.165 115.165 117.376 -2.211 RESID 17 (Q): HA 4.152 4.152 4.083 0.069 RESID 17 (Q): C 175.310 175.310 176.406 -1.096 RESID 17 (Q): CA 56.249 56.249 57.575 -1.326 RESID 17 (Q): CB 28.656 28.656 28.803 -0.147 RESID 17 (Q): H 7.398 7.398 7.967 -0.569 RESID 18 (L): N 121.702 121.702 119.223 2.479 RESID 18 (L): HA 4.483 4.483 4.607 -0.124 RESID 18 (L): C 176.211 176.211 176.517 -0.306 RESID 18 (L): CA 53.369 53.369 53.309 0.060 RESID 18 (L): CB 42.178 42.178 42.953 -0.775 RESID 18 (L): H 7.354 7.354 8.062 -0.708 RESID 19 (A): N 128.501 128.501 127.897 0.604 RESID 19 (A): HA 4.075 4.075 3.902 0.173 RESID 19 (A): C 179.107 179.107 177.827 1.280 RESID 19 (A): CA 53.898 53.898 54.703 -0.805 RESID 19 (A): CB 17.999 17.999 18.769 -0.770 RESID 19 (A): H 8.735 8.735 8.863 -0.128 RESID 20 (N): N 116.786 116.786 113.076 3.710 RESID 20 (N): HA 4.578 4.578 4.585 -0.007 RESID 20 (N): C 174.900 174.900 176.512 -1.612 RESID 20 (N): CA 55.138 55.138 54.432 0.706 RESID 20 (N): CB 39.323 39.323 37.868 1.455 RESID 20 (N): H 9.284 9.284 8.113 1.171 RESID 21 (Q): N 123.178 123.178 121.462 1.716 RESID 21 (Q): HA 3.777 3.777 4.095 -0.318 RESID 21 (Q): C 176.327 176.327 177.338 -1.011 RESID 21 (Q): CA 59.469 59.469 58.713 0.756 RESID 21 (Q): CB 29.438 29.438 28.791 0.647 RESID 21 (Q): H 7.696 7.696 8.546 -0.850 RESID 22 (C): N 119.327 119.327 119.006 0.321 RESID 22 (C): HA 4.254 4.254 4.317 -0.063 RESID 22 (C): C 175.955 175.955 177.302 -1.347 RESID 22 (C): CA 58.392 58.392 63.548 -5.156 RESID 22 (C): CB 38.574 38.574 25.864 12.710 RESID 22 (C): H 8.495 8.495 7.939 0.556 RESID 23 (N): N 119.489 119.489 118.352 1.137 RESID 23 (N): HA 3.765 3.765 4.434 -0.669 RESID 23 (N): C 175.773 175.773 177.560 -1.787 RESID 23 (N): CA 57.865 57.865 56.374 1.491 RESID 23 (N): CB 39.261 39.261 37.194 2.067 RESID 23 (N): H 8.224 8.224 8.637 -0.413 RESID 24 (Y): N 118.459 118.459 121.081 -2.622 RESID 24 (Y): HA 3.826 3.826 4.118 -0.292 RESID 24 (Y): C 178.310 178.310 178.258 0.052 RESID 24 (Y): CA 61.740 61.740 62.016 -0.276 RESID 24 (Y): CB 38.570 38.570 38.057 0.513 RESID 24 (Y): H 8.296 8.296 7.786 0.510 RESID 25 (D): N 119.944 119.944 119.466 0.478 RESID 25 (D): HA 4.604 4.604 4.425 0.179 RESID 25 (D): C 179.719 179.719 179.065 0.654 RESID 25 (D): CA 57.604 57.604 57.248 0.356 RESID 25 (D): CB 40.384 40.384 40.231 0.153 RESID 25 (D): H 9.105 9.105 8.446 0.659 RESID 26 (C): N 120.503 120.503 119.929 0.574 RESID 26 (C): HA 4.077 4.077 4.402 -0.325 RESID 26 (C): C 177.789 177.789 177.621 0.168 RESID 26 (C): CA 60.528 60.528 62.833 -2.305 RESID 26 (C): CB 36.640 36.640 26.674 9.966 RESID 26 (C): H 9.403 9.403 9.227 0.176 RESID 27 (K): N 119.866 119.866 119.730 0.136 RESID 27 (K): HA 4.003 4.003 4.128 -0.125 RESID 27 (K): C 177.792 177.792 179.247 -1.455 RESID 27 (K): CA 59.710 59.710 59.413 0.297 RESID 27 (K): CB 32.202 32.202 32.482 -0.280 RESID 27 (K): H 7.652 7.652 8.434 -0.782 RESID 28 (L): N 119.921 119.921 119.313 0.608 RESID 28 (L): HA 4.021 4.021 3.924 0.097 RESID 28 (L): C 178.369 178.369 177.673 0.696 RESID 28 (L): CA 57.501 57.501 56.876 0.625 RESID 28 (L): CB 42.271 42.271 41.921 0.350 RESID 28 (L): H 8.129 8.129 8.160 -0.031 RESID 29 (D): N 117.215 117.215 117.690 -0.475 RESID 29 (D): HA 4.383 4.383 4.477 -0.094 RESID 29 (D): C 178.274 178.274 176.994 1.280 RESID 29 (D): CA 56.076 56.076 55.996 0.080 RESID 29 (D): CB 40.360 40.360 41.273 -0.913 RESID 29 (D): H 9.053 9.053 8.274 0.779 RESID 30 (K): N 111.912 111.912 115.276 -3.364 RESID 30 (K): HA 4.445 4.445 4.445 0.000 RESID 30 (K): C 176.629 176.629 176.332 0.297 RESID 30 (K): CA 52.979 52.979 54.886 -1.907 RESID 30 (K): CB 31.678 31.678 33.554 -1.876 RESID 30 (K): H 6.601 6.601 7.748 -1.147 RESID 31 (H): N 112.584 112.584 115.138 -2.554 RESID 31 (H): HA 4.560 4.560 4.366 0.194 RESID 31 (H): C 174.202 174.202 173.899 0.303 RESID 31 (H): CA 56.134 56.134 56.812 -0.678 RESID 31 (H): CB 25.610 25.610 26.147 -0.537 RESID 31 (H): H 6.937 6.937 7.757 -0.820 RESID 32 (A): N 120.390 120.390 121.278 -0.888 RESID 32 (A): HA 4.053 4.053 4.375 -0.322 RESID 32 (A): C 175.340 175.340 176.784 -1.444 RESID 32 (A): CA 50.608 50.608 51.838 -1.230 RESID 32 (A): CB 18.912 18.912 21.428 -2.516 RESID 32 (A): H 7.639 7.639 7.888 -0.249 RESID 33 (R): N 116.855 116.855 117.298 -0.443 RESID 33 (R): HA 4.091 4.091 4.595 -0.504 RESID 33 (R): C 176.630 176.630 177.789 -1.159 RESID 33 (R): CA 57.938 57.938 58.262 -0.324 RESID 33 (R): CB 30.555 30.555 32.127 -1.572 RESID 33 (R): H 8.270 8.270 8.225 0.045 RESID 34 (S): N 109.872 109.872 113.102 -3.230 RESID 34 (S): HA 4.563 4.563 4.582 -0.019 RESID 34 (S): C 173.047 173.047 174.743 -1.696 RESID 34 (S): CA 57.747 57.747 57.782 -0.035 RESID 34 (S): CB 65.477 65.477 64.960 0.517 RESID 34 (S): H 8.073 8.073 7.980 0.093 RESID 35 (G): N 107.697 107.697 111.889 -4.192 RESID 35 (G): C 170.741 170.741 174.198 -3.457 RESID 35 (G): CA 46.918 46.918 46.378 0.540 RESID 35 (G): H 8.869 8.869 8.420 0.449 RESID 36 (E): N 118.971 118.971 119.495 -0.524 RESID 36 (E): HA 4.152 4.152 4.481 -0.329 RESID 36 (E): C 173.995 173.995 176.025 -2.030 RESID 36 (E): CA 55.491 55.491 55.207 0.284 RESID 36 (E): CB 32.274 32.274 32.581 -0.307 RESID 36 (E): H 8.226 8.226 7.804 0.422 RESID 37 (C): N 120.679 120.679 120.474 0.205 RESID 37 (C): HA 6.114 6.114 4.916 1.198 RESID 37 (C): C 173.692 173.692 174.500 -0.808 RESID 37 (C): CA 56.316 56.316 58.987 -2.671 RESID 37 (C): CB 45.938 45.938 28.060 17.878 RESID 37 (C): H 8.851 8.851 8.564 0.287 RESID 38 (F): N 120.484 120.484 119.576 0.908 RESID 38 (F): HA 4.675 4.675 4.686 -0.011 RESID 38 (F): C 175.480 175.480 173.876 1.604 RESID 38 (F): CA 56.738 56.738 56.566 0.171 RESID 38 (F): CB 43.780 43.780 42.986 0.794 RESID 38 (F): H 9.072 9.072 8.382 0.690 RESID 39 (Y): N 122.666 122.666 119.892 2.774 RESID 39 (Y): HA 4.788 4.788 5.027 -0.239 RESID 39 (Y): C 176.738 176.738 175.730 1.008 RESID 39 (Y): CA 58.938 58.938 58.025 0.913 RESID 39 (Y): CB 40.260 40.260 39.196 1.064 RESID 39 (Y): H 9.002 9.002 8.779 0.223 RESID 40 (D): N 123.525 123.525 123.928 -0.403 RESID 40 (D): HA 4.688 4.688 4.804 -0.116 RESID 40 (D): C 178.719 178.719 177.393 1.326 RESID 40 (D): CA 52.230 52.230 52.352 -0.122 RESID 40 (D): CB 40.964 40.964 41.845 -0.881 RESID 40 (D): H 8.707 8.707 8.038 0.669 RESID 41 (E): N 118.054 118.054 120.432 -2.378 RESID 41 (E): HA 4.149 4.149 4.173 -0.024 RESID 41 (E): C 177.487 177.487 176.825 0.662 RESID 41 (E): CA 58.920 58.920 59.269 -0.349 RESID 41 (E): CB 28.653 28.653 29.659 -1.006 RESID 41 (E): H 9.098 9.098 8.928 0.170 RESID 42 (K): N 120.287 120.287 117.303 2.984 RESID 42 (K): HA 4.371 4.371 4.457 -0.086 RESID 42 (K): C 175.319 175.319 175.589 -0.270 RESID 42 (K): CA 55.387 55.387 55.644 -0.257 RESID 42 (K): CB 31.935 31.935 31.865 0.070 RESID 42 (K): H 8.104 8.104 8.000 0.104 RESID 43 (R): N 113.150 113.150 116.623 -3.473 RESID 43 (R): HA 3.574 3.574 4.111 -0.537 RESID 43 (R): C 174.823 174.823 174.809 0.014 RESID 43 (R): CA 57.119 57.119 57.557 -0.438 RESID 43 (R): CB 25.584 25.584 28.783 -3.199 RESID 43 (R): H 8.305 8.305 7.650 0.655 RESID 44 (N): N 118.284 118.284 114.757 3.527 RESID 44 (N): HA 4.954 4.954 4.789 0.165 RESID 44 (N): C 174.806 174.806 174.966 -0.160 RESID 44 (N): CA 52.653 52.653 52.058 0.595 RESID 44 (N): CB 39.081 39.081 39.688 -0.607 RESID 44 (N): H 8.771 8.771 8.008 0.763 RESID 45 (L): N 126.852 126.852 123.682 3.170 RESID 45 (L): HA 4.040 4.040 4.317 -0.277 RESID 45 (L): C 175.554 175.554 176.230 -0.676 RESID 45 (L): CA 55.030 55.030 54.531 0.499 RESID 45 (L): CB 42.855 42.855 40.707 2.148 RESID 45 (L): H 8.740 8.740 8.489 0.251 RESID 46 (Q): N 120.892 120.892 121.378 -0.486 RESID 46 (Q): HA 4.640 4.640 4.482 0.158 RESID 46 (Q): C 174.603 174.603 175.130 -0.527 RESID 46 (Q): CA 53.797 53.797 53.434 0.362 RESID 46 (Q): CB 32.400 32.400 30.622 1.778 RESID 46 (Q): H 8.462 8.462 8.315 0.147 RESID 47 (C): N 122.189 122.189 124.421 -2.232 RESID 47 (C): HA 4.754 4.754 4.278 0.476 RESID 47 (C): C 171.892 171.892 174.581 -2.689 RESID 47 (C): CA 55.011 55.011 59.832 -4.821 RESID 47 (C): CB 38.063 38.063 25.336 12.727 RESID 47 (C): H 9.292 9.292 8.898 0.394 RESID 48 (I): N 129.091 129.091 126.436 2.655 RESID 48 (I): HA 4.270 4.270 4.692 -0.422 RESID 48 (I): C 175.922 175.922 175.503 0.419 RESID 48 (I): CA 60.331 60.331 60.380 -0.049 RESID 48 (I): CB 37.963 37.963 39.366 -1.403 RESID 48 (I): H 8.724 8.724 8.929 -0.205 RESID 49 (C): N 126.727 126.727 128.475 -1.748 RESID 49 (C): HA 5.228 5.228 4.324 0.904 RESID 49 (C): C 172.511 172.511 173.659 -1.148 RESID 49 (C): CA 51.590 51.590 59.284 -7.694 RESID 49 (C): CB 35.534 35.534 26.000 9.534 RESID 49 (C): H 8.457 8.457 8.599 -0.142 RESID 50 (D): N 122.574 122.574 125.759 -3.185 RESID 50 (D): HA 5.510 5.510 4.822 0.688 RESID 50 (D): C 176.217 176.217 174.897 1.320 RESID 50 (D): CA 52.083 52.083 52.246 -0.163 RESID 50 (D): CB 42.870 42.870 41.764 1.106 RESID 50 (D): H 8.896 8.896 8.506 0.390 RESID 51 (Y): N 125.641 125.641 122.411 3.230 RESID 51 (Y): HA 4.116 4.116 4.742 -0.626 RESID 51 (Y): C 175.491 175.491 174.927 0.564 RESID 51 (Y): CA 59.295 59.295 57.511 1.784 RESID 51 (Y): CB 38.540 38.540 37.032 1.508 RESID 51 (Y): H 9.819 9.819 7.633 2.186 RESID 52 (C): N 121.040 121.040 117.926 3.114 RESID 52 (C): HA 4.372 4.372 4.551 -0.179 RESID 52 (C): C 173.129 173.129 173.997 -0.868 RESID 52 (C): CA 55.025 55.025 58.507 -3.482 RESID 52 (C): CB 44.241 44.241 30.473 13.768 RESID 52 (C): H 9.700 9.700 7.807 1.893 RESID 53 (E): N 121.628 121.628 121.916 -0.288 RESID 53 (E): HA 4.265 4.265 4.348 -0.083 RESID 53 (E): C 174.253 174.253 176.013 -1.760 RESID 53 (E): CA 55.200 55.200 55.388 -0.188 RESID 53 (E): CB 31.198 31.198 27.986 3.212 RESID 53 (E): H 8.466 8.466 8.733 -0.267 N HA C CA CB H RESID 4 (C): 3.675 0.178 -1.207 -2.194 15.329 0.098 RESID 5 (K): -2.509 1.039 1.044 -0.484 3.444 0.417 RESID 6 (K): -4.471 0.075 1.357 0.236 0.727 0.683 RESID 7 (V): 6.874 -0.336 -0.381 2.320 0.434 0.491 RESID 8 (Y): 4.337 -0.485 0.444 -1.446 -3.802 1.311 RESID 9 (E): 5.967 0.345 -0.001 0.929 -0.821 0.605 RESID 10 (N): 0.388 -0.100 -0.104 -0.835 -0.556 0.940 RESID 11 (Y): 4.748 -0.854 ----- 3.169 1.131 -0.474 RESID 12 (P): ----- 0.194 -0.835 -0.092 -2.074 ----- RESID 13 (V): 8.855 -0.016 1.398 0.816 -0.160 -0.117 RESID 14 (S): 2.394 -0.049 0.987 -0.279 -0.857 0.352 RESID 15 (K): 2.093 -0.331 0.744 1.333 -1.211 0.152 RESID 16 (C): -4.015 0.304 -0.375 -2.499 14.975 -0.366 RESID 17 (Q): -2.211 0.069 -1.096 -1.326 -0.147 -0.569 RESID 18 (L): 2.479 -0.124 -0.306 0.060 -0.775 -0.708 RESID 19 (A): 0.604 0.173 1.280 -0.805 -0.770 -0.128 RESID 20 (N): 3.710 -0.007 -1.612 0.706 1.455 1.171 RESID 21 (Q): 1.716 -0.318 -1.011 0.756 0.647 -0.850 RESID 22 (C): 0.321 -0.063 -1.347 -5.156 12.710 0.556 RESID 23 (N): 1.137 -0.669 -1.787 1.491 2.067 -0.413 RESID 24 (Y): -2.622 -0.292 0.052 -0.276 0.513 0.510 RESID 25 (D): 0.478 0.179 0.654 0.356 0.153 0.659 RESID 26 (C): 0.574 -0.325 0.168 -2.305 9.966 0.176 RESID 27 (K): 0.136 -0.125 -1.455 0.297 -0.280 -0.782 RESID 28 (L): 0.608 0.097 0.696 0.625 0.350 -0.031 RESID 29 (D): -0.475 -0.094 1.280 0.080 -0.913 0.779 RESID 30 (K): -3.364 0.000 0.297 -1.907 -1.876 -1.147 RESID 31 (H): -2.554 0.194 0.303 -0.678 -0.537 -0.820 RESID 32 (A): -0.888 -0.322 -1.444 -1.230 -2.516 -0.249 RESID 33 (R): -0.443 -0.504 -1.159 -0.324 -1.572 0.045 RESID 34 (S): -3.230 -0.019 -1.696 -0.035 0.517 0.093 RESID 35 (G): -4.192 ----- -3.457 0.540 ----- 0.449 RESID 36 (E): -0.524 -0.329 -2.030 0.284 -0.307 0.422 RESID 37 (C): 0.205 1.198 -0.808 -2.671 17.878 0.287 RESID 38 (F): 0.908 -0.011 1.604 0.171 0.794 0.690 RESID 39 (Y): 2.774 -0.239 1.008 0.913 1.064 0.223 RESID 40 (D): -0.403 -0.116 1.326 -0.122 -0.881 0.669 RESID 41 (E): -2.378 -0.024 0.662 -0.349 -1.006 0.170 RESID 42 (K): 2.984 -0.086 -0.270 -0.257 0.070 0.104 RESID 43 (R): -3.473 -0.537 0.014 -0.438 -3.199 0.655 RESID 44 (N): 3.527 0.165 -0.160 0.595 -0.607 0.763 RESID 45 (L): 3.170 -0.277 -0.676 0.499 2.148 0.251 RESID 46 (Q): -0.486 0.158 -0.527 0.362 1.778 0.147 RESID 47 (C): -2.232 0.476 -2.689 -4.821 12.727 0.394 RESID 48 (I): 2.655 -0.422 0.419 -0.049 -1.403 -0.205 RESID 49 (C): -1.748 0.904 -1.148 -7.694 9.534 -0.142 RESID 50 (D): -3.185 0.688 1.320 -0.163 1.106 0.390 RESID 51 (Y): 3.230 -0.626 0.564 1.784 1.508 2.186 RESID 52 (C): 3.114 -0.179 -0.868 -3.482 13.768 1.893 RESID 53 (E): -0.288 -0.083 -1.760 -0.188 3.212 -0.267 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 49 Average Difference: -0.571 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 52 Average Difference: -0.002 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 50 Average Difference: 0.270 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.932 ppm Count: 51 Average Difference: 0.514 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 5.618 ppm Count: 50 Average Difference: -2.079 +/- 5.272 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 49 Average Difference: -0.234 +/- 0.653 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.152 0.094 RESID 3 (K): C 176.970 176.970 178.044 -1.074 RESID 3 (K): CA 57.314 57.314 57.459 -0.145 RESID 3 (K): CB 32.511 32.511 33.046 -0.535 RESID 4 (C): N 117.663 117.663 116.695 0.968 RESID 4 (C): HA 4.614 4.614 4.513 0.101 RESID 4 (C): C 174.336 174.336 175.518 -1.182 RESID 4 (C): CA 57.281 57.281 59.564 -2.283 RESID 4 (C): CB 41.329 41.329 26.618 14.711 RESID 4 (C): H 8.552 8.552 8.428 0.124 RESID 5 (K): N 118.468 118.468 121.308 -2.840 RESID 5 (K): HA 5.519 5.519 4.416 1.103 RESID 5 (K): C 176.806 176.806 175.775 1.031 RESID 5 (K): CA 54.755 54.755 55.709 -0.954 RESID 5 (K): CB 34.548 34.548 31.104 3.444 RESID 5 (K): H 8.067 8.067 7.962 0.105 RESID 6 (K): N 121.028 121.028 125.375 -4.347 RESID 6 (K): HA 4.716 4.716 4.617 0.099 RESID 6 (K): C 176.149 176.149 174.342 1.807 RESID 6 (K): CA 55.267 55.267 55.033 0.234 RESID 6 (K): CB 36.779 36.779 36.011 0.768 RESID 6 (K): H 9.043 9.043 8.685 0.358 RESID 7 (V): N 128.686 128.686 122.986 5.700 RESID 7 (V): HA 3.897 3.897 4.255 -0.358 RESID 7 (V): C 175.013 175.013 175.015 -0.002 RESID 7 (V): CA 63.816 63.816 60.764 3.052 RESID 7 (V): CB 33.142 33.142 33.672 -0.530 RESID 7 (V): H 8.991 8.991 8.441 0.550 RESID 8 (Y): N 129.909 129.909 125.908 4.001 RESID 8 (Y): HA 4.371 4.371 4.880 -0.509 RESID 8 (Y): C 175.018 175.018 174.654 0.364 RESID 8 (Y): CA 55.387 55.387 56.699 -1.312 RESID 8 (Y): CB 35.820 35.820 40.347 -4.527 RESID 8 (Y): H 9.265 9.265 7.901 1.364 RESID 9 (E): N 131.262 131.262 125.094 6.168 RESID 9 (E): HA 4.111 4.111 3.826 0.285 RESID 9 (E): C 177.071 177.071 177.118 -0.047 RESID 9 (E): CA 58.159 58.159 57.367 0.792 RESID 9 (E): CB 29.088 29.088 29.886 -0.798 RESID 9 (E): H 9.217 9.217 8.659 0.558 RESID 10 (N): N 115.995 115.995 115.548 0.447 RESID 10 (N): HA 4.354 4.354 4.453 -0.099 RESID 10 (N): C 174.465 174.465 174.567 -0.102 RESID 10 (N): CA 54.501 54.501 55.319 -0.818 RESID 10 (N): CB 37.072 37.072 37.711 -0.639 RESID 10 (N): H 9.445 9.445 8.472 0.973 RESID 11 (Y): N 122.981 122.981 117.940 5.041 RESID 11 (Y): HA 4.108 4.108 4.965 -0.857 RESID 11 (Y): CA 57.395 57.395 54.132 3.263 RESID 11 (Y): CB 39.300 39.300 38.108 1.192 RESID 11 (Y): H 7.533 7.533 7.886 -0.353 RESID 12 (P): HA 4.408 4.408 4.172 0.236 RESID 12 (P): C 176.771 176.771 177.803 -1.032 RESID 12 (P): CA 62.008 62.008 61.905 0.103 RESID 12 (P): CB 30.318 30.318 32.606 -2.288 RESID 13 (V): N 124.171 124.171 119.200 4.971 RESID 13 (V): HA 3.784 3.784 3.771 0.013 RESID 13 (V): C 178.748 178.748 177.426 1.322 RESID 13 (V): CA 65.650 65.650 65.145 0.505 RESID 13 (V): CB 31.465 31.465 31.710 -0.245 RESID 13 (V): H 8.195 8.195 8.380 -0.185 RESID 14 (S): N 118.320 118.320 115.744 2.576 RESID 14 (S): HA 4.092 4.092 4.154 -0.062 RESID 14 (S): C 177.862 177.862 176.630 1.232 RESID 14 (S): CA 61.300 61.300 61.826 -0.526 RESID 14 (S): CB 61.302 61.302 62.859 -1.557 RESID 14 (S): H 8.577 8.577 8.247 0.330 RESID 15 (K): N 121.997 121.997 119.382 2.615 RESID 15 (K): HA 4.003 4.003 4.356 -0.353 RESID 15 (K): C 178.744 178.744 177.857 0.887 RESID 15 (K): CA 59.710 59.710 57.678 2.032 RESID 15 (K): CB 31.387 31.387 32.188 -0.801 RESID 15 (K): H 7.886 7.886 7.798 0.088 RESID 16 (C): N 115.824 115.824 119.936 -4.112 RESID 16 (C): HA 4.700 4.700 4.446 0.254 RESID 16 (C): C 175.843 175.843 176.371 -0.528 RESID 16 (C): CA 58.052 58.052 60.477 -2.425 RESID 16 (C): CB 40.413 40.413 25.463 14.950 RESID 16 (C): H 7.848 7.848 8.141 -0.293 RESID 17 (Q): N 115.165 115.165 117.623 -2.458 RESID 17 (Q): HA 4.152 4.152 4.075 0.077 RESID 17 (Q): C 175.310 175.310 176.497 -1.187 RESID 17 (Q): CA 56.249 56.249 57.699 -1.450 RESID 17 (Q): CB 28.656 28.656 28.867 -0.211 RESID 17 (Q): H 7.398 7.398 7.905 -0.507 RESID 18 (L): N 121.702 121.702 119.496 2.206 RESID 18 (L): HA 4.483 4.483 4.577 -0.094 RESID 18 (L): C 176.211 176.211 176.416 -0.205 RESID 18 (L): CA 53.369 53.369 53.344 0.025 RESID 18 (L): CB 42.178 42.178 42.886 -0.708 RESID 18 (L): H 7.354 7.354 8.063 -0.709 RESID 19 (A): N 128.501 128.501 128.144 0.357 RESID 19 (A): HA 4.075 4.075 3.894 0.181 RESID 19 (A): C 179.107 179.107 177.809 1.298 RESID 19 (A): CA 53.898 53.898 54.724 -0.826 RESID 19 (A): CB 17.999 17.999 18.731 -0.732 RESID 19 (A): H 8.735 8.735 8.889 -0.154 RESID 20 (N): N 116.786 116.786 114.372 2.414 RESID 20 (N): HA 4.578 4.578 4.615 -0.037 RESID 20 (N): C 174.900 174.900 177.256 -2.356 RESID 20 (N): CA 55.138 55.138 54.882 0.256 RESID 20 (N): CB 39.323 39.323 37.951 1.372 RESID 20 (N): H 9.284 9.284 7.879 1.405 RESID 21 (Q): N 123.178 123.178 121.453 1.725 RESID 21 (Q): HA 3.777 3.777 4.097 -0.320 RESID 21 (Q): C 176.327 176.327 177.370 -1.043 RESID 21 (Q): CA 59.469 59.469 58.566 0.903 RESID 21 (Q): CB 29.438 29.438 28.691 0.747 RESID 21 (Q): H 7.696 7.696 8.574 -0.878 RESID 22 (C): N 119.327 119.327 118.643 0.684 RESID 22 (C): HA 4.254 4.254 4.268 -0.014 RESID 22 (C): C 175.955 175.955 177.276 -1.321 RESID 22 (C): CA 58.392 58.392 63.173 -4.781 RESID 22 (C): CB 38.574 38.574 26.089 12.485 RESID 22 (C): H 8.495 8.495 7.846 0.649 RESID 23 (N): N 119.489 119.489 117.760 1.729 RESID 23 (N): HA 3.765 3.765 4.409 -0.644 RESID 23 (N): C 175.773 175.773 177.642 -1.869 RESID 23 (N): CA 57.865 57.865 56.347 1.518 RESID 23 (N): CB 39.261 39.261 37.384 1.877 RESID 23 (N): H 8.224 8.224 8.224 0.000 RESID 24 (Y): N 118.459 118.459 120.985 -2.526 RESID 24 (Y): HA 3.826 3.826 4.122 -0.296 RESID 24 (Y): C 178.310 178.310 178.271 0.039 RESID 24 (Y): CA 61.740 61.740 62.033 -0.293 RESID 24 (Y): CB 38.570 38.570 38.061 0.509 RESID 24 (Y): H 8.296 8.296 7.778 0.518 RESID 25 (D): N 119.944 119.944 119.570 0.374 RESID 25 (D): HA 4.604 4.604 4.443 0.161 RESID 25 (D): C 179.719 179.719 179.090 0.629 RESID 25 (D): CA 57.604 57.604 57.339 0.265 RESID 25 (D): CB 40.384 40.384 40.314 0.070 RESID 25 (D): H 9.105 9.105 8.582 0.523 RESID 26 (C): N 120.503 120.503 119.483 1.020 RESID 26 (C): HA 4.077 4.077 4.471 -0.394 RESID 26 (C): C 177.789 177.789 177.924 -0.135 RESID 26 (C): CA 60.528 60.528 62.514 -1.986 RESID 26 (C): CB 36.640 36.640 26.585 10.055 RESID 26 (C): H 9.403 9.403 9.217 0.186 RESID 27 (K): N 119.866 119.866 120.234 -0.368 RESID 27 (K): HA 4.003 4.003 4.173 -0.170 RESID 27 (K): C 177.792 177.792 179.030 -1.238 RESID 27 (K): CA 59.710 59.710 59.331 0.379 RESID 27 (K): CB 32.202 32.202 32.568 -0.366 RESID 27 (K): H 7.652 7.652 8.393 -0.741 RESID 28 (L): N 119.921 119.921 119.542 0.379 RESID 28 (L): HA 4.021 4.021 3.935 0.086 RESID 28 (L): C 178.369 178.369 177.675 0.694 RESID 28 (L): CA 57.501 57.501 56.942 0.559 RESID 28 (L): CB 42.271 42.271 41.951 0.320 RESID 28 (L): H 8.129 8.129 8.257 -0.128 RESID 29 (D): N 117.215 117.215 117.543 -0.328 RESID 29 (D): HA 4.383 4.383 4.481 -0.098 RESID 29 (D): C 178.274 178.274 176.962 1.312 RESID 29 (D): CA 56.076 56.076 56.030 0.046 RESID 29 (D): CB 40.360 40.360 41.261 -0.901 RESID 29 (D): H 9.053 9.053 8.382 0.671 RESID 30 (K): N 111.912 111.912 115.299 -3.387 RESID 30 (K): HA 4.445 4.445 4.427 0.018 RESID 30 (K): C 176.629 176.629 176.279 0.350 RESID 30 (K): CA 52.979 52.979 54.882 -1.903 RESID 30 (K): CB 31.678 31.678 33.537 -1.859 RESID 30 (K): H 6.601 6.601 7.573 -0.972 RESID 31 (H): N 112.584 112.584 115.254 -2.670 RESID 31 (H): HA 4.560 4.560 4.377 0.183 RESID 31 (H): C 174.202 174.202 173.902 0.300 RESID 31 (H): CA 56.134 56.134 56.791 -0.657 RESID 31 (H): CB 25.610 25.610 26.172 -0.562 RESID 31 (H): H 6.937 6.937 7.693 -0.756 RESID 32 (A): N 120.390 120.390 121.892 -1.502 RESID 32 (A): HA 4.053 4.053 4.362 -0.309 RESID 32 (A): C 175.340 175.340 176.947 -1.607 RESID 32 (A): CA 50.608 50.608 51.853 -1.245 RESID 32 (A): CB 18.912 18.912 21.057 -2.145 RESID 32 (A): H 7.639 7.639 8.063 -0.424 RESID 33 (R): N 116.855 116.855 117.398 -0.543 RESID 33 (R): HA 4.091 4.091 4.595 -0.504 RESID 33 (R): C 176.630 176.630 177.545 -0.915 RESID 33 (R): CA 57.938 57.938 58.281 -0.343 RESID 33 (R): CB 30.555 30.555 32.381 -1.826 RESID 33 (R): H 8.270 8.270 8.243 0.027 RESID 34 (S): N 109.872 109.872 111.818 -1.946 RESID 34 (S): HA 4.563 4.563 4.544 0.019 RESID 34 (S): C 173.047 173.047 174.728 -1.681 RESID 34 (S): CA 57.747 57.747 58.105 -0.358 RESID 34 (S): CB 65.477 65.477 65.180 0.297 RESID 34 (S): H 8.073 8.073 7.939 0.134 RESID 35 (G): N 107.697 107.697 111.764 -4.067 RESID 35 (G): C 170.741 170.741 174.398 -3.657 RESID 35 (G): CA 46.918 46.918 46.350 0.568 RESID 35 (G): H 8.869 8.869 8.389 0.480 RESID 36 (E): N 118.971 118.971 119.243 -0.272 RESID 36 (E): HA 4.152 4.152 4.360 -0.208 RESID 36 (E): C 173.995 173.995 176.093 -2.098 RESID 36 (E): CA 55.491 55.491 55.707 -0.216 RESID 36 (E): CB 32.274 32.274 32.014 0.260 RESID 36 (E): H 8.226 8.226 7.806 0.420 RESID 37 (C): N 120.679 120.679 120.394 0.285 RESID 37 (C): HA 6.114 6.114 5.170 0.944 RESID 37 (C): C 173.692 173.692 174.496 -0.804 RESID 37 (C): CA 56.316 56.316 58.520 -2.204 RESID 37 (C): CB 45.938 45.938 28.593 17.345 RESID 37 (C): H 8.851 8.851 8.512 0.339 RESID 38 (F): N 120.484 120.484 119.632 0.852 RESID 38 (F): HA 4.675 4.675 4.727 -0.052 RESID 38 (F): C 175.480 175.480 173.972 1.508 RESID 38 (F): CA 56.738 56.738 56.494 0.244 RESID 38 (F): CB 43.780 43.780 42.822 0.958 RESID 38 (F): H 9.072 9.072 8.364 0.708 RESID 39 (Y): N 122.666 122.666 119.847 2.819 RESID 39 (Y): HA 4.788 4.788 5.018 -0.230 RESID 39 (Y): C 176.738 176.738 175.842 0.896 RESID 39 (Y): CA 58.938 58.938 58.137 0.801 RESID 39 (Y): CB 40.260 40.260 39.360 0.900 RESID 39 (Y): H 9.002 9.002 8.762 0.240 RESID 40 (D): N 123.525 123.525 124.052 -0.527 RESID 40 (D): HA 4.688 4.688 4.784 -0.096 RESID 40 (D): C 178.719 178.719 177.231 1.488 RESID 40 (D): CA 52.230 52.230 52.371 -0.141 RESID 40 (D): CB 40.964 40.964 42.038 -1.074 RESID 40 (D): H 8.707 8.707 8.080 0.627 RESID 41 (E): N 118.054 118.054 119.948 -1.894 RESID 41 (E): HA 4.149 4.149 4.188 -0.039 RESID 41 (E): C 177.487 177.487 176.833 0.654 RESID 41 (E): CA 58.920 58.920 59.141 -0.221 RESID 41 (E): CB 28.653 28.653 29.334 -0.681 RESID 41 (E): H 9.098 9.098 8.904 0.194 RESID 42 (K): N 120.287 120.287 117.040 3.247 RESID 42 (K): HA 4.371 4.371 4.465 -0.094 RESID 42 (K): C 175.319 175.319 175.816 -0.497 RESID 42 (K): CA 55.387 55.387 55.559 -0.172 RESID 42 (K): CB 31.935 31.935 32.055 -0.120 RESID 42 (K): H 8.104 8.104 7.883 0.221 RESID 43 (R): N 113.150 113.150 116.135 -2.985 RESID 43 (R): HA 3.574 3.574 4.189 -0.615 RESID 43 (R): C 174.823 174.823 174.772 0.051 RESID 43 (R): CA 57.119 57.119 57.258 -0.140 RESID 43 (R): CB 25.584 25.584 28.238 -2.654 RESID 43 (R): H 8.305 8.305 7.699 0.606 RESID 44 (N): N 118.284 118.284 116.088 2.196 RESID 44 (N): HA 4.954 4.954 4.752 0.202 RESID 44 (N): C 174.806 174.806 174.740 0.066 RESID 44 (N): CA 52.653 52.653 52.224 0.429 RESID 44 (N): CB 39.081 39.081 39.322 -0.241 RESID 44 (N): H 8.771 8.771 7.884 0.887 RESID 45 (L): N 126.852 126.852 123.055 3.797 RESID 45 (L): HA 4.040 4.040 4.430 -0.390 RESID 45 (L): C 175.554 175.554 176.351 -0.797 RESID 45 (L): CA 55.030 55.030 54.566 0.464 RESID 45 (L): CB 42.855 42.855 41.437 1.418 RESID 45 (L): H 8.740 8.740 8.447 0.293 RESID 46 (Q): N 120.892 120.892 120.976 -0.084 RESID 46 (Q): HA 4.640 4.640 4.532 0.108 RESID 46 (Q): C 174.603 174.603 174.967 -0.364 RESID 46 (Q): CA 53.797 53.797 53.479 0.318 RESID 46 (Q): CB 32.400 32.400 31.004 1.396 RESID 46 (Q): H 8.462 8.462 8.264 0.198 RESID 47 (C): N 122.189 122.189 124.620 -2.431 RESID 47 (C): HA 4.754 4.754 4.272 0.482 RESID 47 (C): C 171.892 171.892 174.644 -2.752 RESID 47 (C): CA 55.011 55.011 59.898 -4.887 RESID 47 (C): CB 38.063 38.063 25.543 12.520 RESID 47 (C): H 9.292 9.292 8.941 0.351 RESID 48 (I): N 129.091 129.091 126.389 2.702 RESID 48 (I): HA 4.270 4.270 4.651 -0.381 RESID 48 (I): C 175.922 175.922 175.383 0.539 RESID 48 (I): CA 60.331 60.331 60.281 0.050 RESID 48 (I): CB 37.963 37.963 39.527 -1.564 RESID 48 (I): H 8.724 8.724 9.100 -0.376 RESID 49 (C): N 126.727 126.727 128.338 -1.611 RESID 49 (C): HA 5.228 5.228 4.296 0.932 RESID 49 (C): C 172.511 172.511 173.486 -0.975 RESID 49 (C): CA 51.590 51.590 59.654 -8.064 RESID 49 (C): CB 35.534 35.534 26.583 8.951 RESID 49 (C): H 8.457 8.457 8.744 -0.287 RESID 50 (D): N 122.574 122.574 125.416 -2.842 RESID 50 (D): HA 5.510 5.510 4.822 0.688 RESID 50 (D): C 176.217 176.217 174.833 1.384 RESID 50 (D): CA 52.083 52.083 52.320 -0.237 RESID 50 (D): CB 42.870 42.870 41.766 1.104 RESID 50 (D): H 8.896 8.896 8.570 0.326 RESID 51 (Y): N 125.641 125.641 122.645 2.996 RESID 51 (Y): HA 4.116 4.116 4.710 -0.594 RESID 51 (Y): C 175.491 175.491 174.688 0.803 RESID 51 (Y): CA 59.295 59.295 57.780 1.515 RESID 51 (Y): CB 38.540 38.540 36.708 1.832 RESID 51 (Y): H 9.819 9.819 7.583 2.236 RESID 52 (C): N 121.040 121.040 117.455 3.585 RESID 52 (C): HA 4.372 4.372 4.578 -0.206 RESID 52 (C): C 173.129 173.129 173.881 -0.752 RESID 52 (C): CA 55.025 55.025 58.344 -3.319 RESID 52 (C): CB 44.241 44.241 30.561 13.680 RESID 52 (C): H 9.700 9.700 7.737 1.963 RESID 53 (E): N 121.628 121.628 121.712 -0.084 RESID 53 (E): HA 4.265 4.265 4.348 -0.083 RESID 53 (E): C 174.253 174.253 175.944 -1.691 RESID 53 (E): CA 55.200 55.200 55.935 -0.735 RESID 53 (E): CB 31.198 31.198 27.805 3.393 RESID 53 (E): H 8.466 8.466 8.670 -0.204 N HA C CA CB H RESID 4 (C): 0.968 0.101 -1.182 -2.283 14.711 0.124 RESID 5 (K): -2.840 1.103 1.031 -0.954 3.444 0.105 RESID 6 (K): -4.347 0.099 1.807 0.234 0.768 0.358 RESID 7 (V): 5.700 -0.358 -0.002 3.052 -0.530 0.550 RESID 8 (Y): 4.001 -0.509 0.364 -1.312 -4.527 1.364 RESID 9 (E): 6.168 0.285 -0.047 0.792 -0.798 0.558 RESID 10 (N): 0.447 -0.099 -0.102 -0.818 -0.639 0.973 RESID 11 (Y): 5.041 -0.857 ----- 3.263 1.192 -0.353 RESID 12 (P): ----- 0.236 -1.032 0.103 -2.288 ----- RESID 13 (V): 4.971 0.013 1.322 0.505 -0.245 -0.185 RESID 14 (S): 2.576 -0.062 1.232 -0.526 -1.557 0.330 RESID 15 (K): 2.615 -0.353 0.887 2.032 -0.801 0.088 RESID 16 (C): -4.112 0.254 -0.528 -2.425 14.950 -0.293 RESID 17 (Q): -2.458 0.077 -1.187 -1.450 -0.211 -0.507 RESID 18 (L): 2.206 -0.094 -0.205 0.025 -0.708 -0.709 RESID 19 (A): 0.357 0.181 1.298 -0.826 -0.732 -0.154 RESID 20 (N): 2.414 -0.037 -2.356 0.256 1.372 1.405 RESID 21 (Q): 1.725 -0.320 -1.043 0.903 0.747 -0.878 RESID 22 (C): 0.684 -0.014 -1.321 -4.781 12.485 0.649 RESID 23 (N): 1.729 -0.644 -1.869 1.518 1.877 0.000 RESID 24 (Y): -2.526 -0.296 0.039 -0.293 0.509 0.518 RESID 25 (D): 0.374 0.161 0.629 0.265 0.070 0.523 RESID 26 (C): 1.020 -0.394 -0.135 -1.986 10.055 0.186 RESID 27 (K): -0.368 -0.170 -1.238 0.379 -0.366 -0.741 RESID 28 (L): 0.379 0.086 0.694 0.559 0.320 -0.128 RESID 29 (D): -0.328 -0.098 1.312 0.046 -0.901 0.671 RESID 30 (K): -3.387 0.018 0.350 -1.903 -1.859 -0.972 RESID 31 (H): -2.670 0.183 0.300 -0.657 -0.562 -0.756 RESID 32 (A): -1.502 -0.309 -1.607 -1.245 -2.145 -0.424 RESID 33 (R): -0.543 -0.504 -0.915 -0.343 -1.826 0.027 RESID 34 (S): -1.946 0.019 -1.681 -0.358 0.297 0.134 RESID 35 (G): -4.067 ----- -3.657 0.568 ----- 0.480 RESID 36 (E): -0.272 -0.208 -2.098 -0.216 0.260 0.420 RESID 37 (C): 0.285 0.944 -0.804 -2.204 17.345 0.339 RESID 38 (F): 0.852 -0.052 1.508 0.244 0.958 0.708 RESID 39 (Y): 2.819 -0.230 0.896 0.801 0.900 0.240 RESID 40 (D): -0.527 -0.096 1.488 -0.141 -1.074 0.627 RESID 41 (E): -1.894 -0.039 0.654 -0.221 -0.681 0.194 RESID 42 (K): 3.247 -0.094 -0.497 -0.172 -0.120 0.221 RESID 43 (R): -2.985 -0.615 0.051 -0.140 -2.654 0.606 RESID 44 (N): 2.196 0.202 0.066 0.429 -0.241 0.887 RESID 45 (L): 3.797 -0.390 -0.797 0.464 1.418 0.293 RESID 46 (Q): -0.084 0.108 -0.364 0.318 1.396 0.198 RESID 47 (C): -2.431 0.482 -2.752 -4.887 12.520 0.351 RESID 48 (I): 2.702 -0.381 0.539 0.050 -1.564 -0.376 RESID 49 (C): -1.611 0.932 -0.975 -8.064 8.951 -0.287 RESID 50 (D): -2.842 0.688 1.384 -0.237 1.104 0.326 RESID 51 (Y): 2.996 -0.594 0.803 1.515 1.832 2.236 RESID 52 (C): 3.585 -0.206 -0.752 -3.319 13.680 1.963 RESID 53 (E): -0.084 -0.083 -1.691 -0.735 3.393 -0.204 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 49 Average Difference: -0.450 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 52 Average Difference: 0.008 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 50 Average Difference: 0.265 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.922 ppm Count: 51 Average Difference: 0.477 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 5.512 ppm Count: 50 Average Difference: -1.980 +/- 5.197 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 49 Average Difference: -0.239 +/- 0.655 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.143 0.103 RESID 3 (K): C 176.970 176.970 176.736 0.234 RESID 3 (K): CA 57.314 57.314 58.477 -1.163 RESID 3 (K): CB 32.511 32.511 32.211 0.300 RESID 4 (C): N 117.663 117.663 115.571 2.092 RESID 4 (C): HA 4.614 4.614 4.372 0.242 RESID 4 (C): C 174.336 174.336 175.427 -1.091 RESID 4 (C): CA 57.281 57.281 59.294 -2.013 RESID 4 (C): CB 41.329 41.329 26.419 14.909 RESID 4 (C): H 8.552 8.552 8.098 0.454 RESID 5 (K): N 118.468 118.468 121.179 -2.711 RESID 5 (K): HA 5.519 5.519 4.528 0.991 RESID 5 (K): C 176.806 176.806 175.969 0.837 RESID 5 (K): CA 54.755 54.755 55.495 -0.740 RESID 5 (K): CB 34.548 34.548 31.090 3.458 RESID 5 (K): H 8.067 8.067 7.588 0.479 RESID 6 (K): N 121.028 121.028 125.580 -4.552 RESID 6 (K): HA 4.716 4.716 4.582 0.134 RESID 6 (K): C 176.149 176.149 174.475 1.674 RESID 6 (K): CA 55.267 55.267 55.146 0.121 RESID 6 (K): CB 36.779 36.779 35.767 1.012 RESID 6 (K): H 9.043 9.043 8.705 0.338 RESID 7 (V): N 128.686 128.686 123.324 5.362 RESID 7 (V): HA 3.897 3.897 4.344 -0.447 RESID 7 (V): C 175.013 175.013 175.127 -0.114 RESID 7 (V): CA 63.816 63.816 60.022 3.794 RESID 7 (V): CB 33.142 33.142 33.387 -0.245 RESID 7 (V): H 8.991 8.991 8.473 0.518 RESID 8 (Y): N 129.909 129.909 126.251 3.658 RESID 8 (Y): HA 4.371 4.371 4.888 -0.517 RESID 8 (Y): C 175.018 175.018 174.415 0.603 RESID 8 (Y): CA 55.387 55.387 56.783 -1.396 RESID 8 (Y): CB 35.820 35.820 39.600 -3.780 RESID 8 (Y): H 9.265 9.265 7.892 1.373 RESID 9 (E): N 131.262 131.262 125.110 6.152 RESID 9 (E): HA 4.111 4.111 3.814 0.297 RESID 9 (E): C 177.071 177.071 177.192 -0.121 RESID 9 (E): CA 58.159 58.159 57.425 0.734 RESID 9 (E): CB 29.088 29.088 29.893 -0.805 RESID 9 (E): H 9.217 9.217 8.666 0.551 RESID 10 (N): N 115.995 115.995 115.469 0.526 RESID 10 (N): HA 4.354 4.354 4.465 -0.111 RESID 10 (N): C 174.465 174.465 174.609 -0.144 RESID 10 (N): CA 54.501 54.501 55.348 -0.847 RESID 10 (N): CB 37.072 37.072 37.670 -0.598 RESID 10 (N): H 9.445 9.445 8.525 0.920 RESID 11 (Y): N 122.981 122.981 118.951 4.030 RESID 11 (Y): HA 4.108 4.108 5.015 -0.907 RESID 11 (Y): CA 57.395 57.395 54.374 3.021 RESID 11 (Y): CB 39.300 39.300 38.353 0.947 RESID 11 (Y): H 7.533 7.533 8.044 -0.511 RESID 12 (P): HA 4.408 4.408 4.163 0.245 RESID 12 (P): C 176.771 176.771 177.589 -0.818 RESID 12 (P): CA 62.008 62.008 62.026 -0.018 RESID 12 (P): CB 30.318 30.318 32.458 -2.139 RESID 13 (V): N 124.171 124.171 119.000 5.171 RESID 13 (V): HA 3.784 3.784 3.801 -0.017 RESID 13 (V): C 178.748 178.748 177.683 1.065 RESID 13 (V): CA 65.650 65.650 64.693 0.957 RESID 13 (V): CB 31.465 31.465 31.761 -0.296 RESID 13 (V): H 8.195 8.195 8.279 -0.084 RESID 14 (S): N 118.320 118.320 114.841 3.479 RESID 14 (S): HA 4.092 4.092 4.157 -0.065 RESID 14 (S): C 177.862 177.862 176.671 1.191 RESID 14 (S): CA 61.300 61.300 61.388 -0.088 RESID 14 (S): CB 61.302 61.302 62.720 -1.418 RESID 14 (S): H 8.577 8.577 8.231 0.346 RESID 15 (K): N 121.997 121.997 119.315 2.682 RESID 15 (K): HA 4.003 4.003 4.312 -0.309 RESID 15 (K): C 178.744 178.744 178.050 0.694 RESID 15 (K): CA 59.710 59.710 58.640 1.070 RESID 15 (K): CB 31.387 31.387 32.642 -1.254 RESID 15 (K): H 7.886 7.886 7.736 0.150 RESID 16 (C): N 115.824 115.824 120.006 -4.182 RESID 16 (C): HA 4.700 4.700 4.426 0.274 RESID 16 (C): C 175.843 175.843 176.291 -0.448 RESID 16 (C): CA 58.052 58.052 60.474 -2.422 RESID 16 (C): CB 40.413 40.413 25.436 14.977 RESID 16 (C): H 7.848 7.848 8.187 -0.339 RESID 17 (Q): N 115.165 115.165 117.586 -2.421 RESID 17 (Q): HA 4.152 4.152 4.069 0.083 RESID 17 (Q): C 175.310 175.310 176.500 -1.190 RESID 17 (Q): CA 56.249 56.249 57.676 -1.427 RESID 17 (Q): CB 28.656 28.656 28.780 -0.124 RESID 17 (Q): H 7.398 7.398 7.927 -0.529 RESID 18 (L): N 121.702 121.702 119.696 2.006 RESID 18 (L): HA 4.483 4.483 4.579 -0.096 RESID 18 (L): C 176.211 176.211 176.326 -0.115 RESID 18 (L): CA 53.369 53.369 53.299 0.070 RESID 18 (L): CB 42.178 42.178 42.702 -0.523 RESID 18 (L): H 7.354 7.354 8.026 -0.672 RESID 19 (A): N 128.501 128.501 128.102 0.399 RESID 19 (A): HA 4.075 4.075 3.878 0.197 RESID 19 (A): C 179.107 179.107 177.896 1.211 RESID 19 (A): CA 53.898 53.898 54.772 -0.874 RESID 19 (A): CB 17.999 17.999 18.710 -0.711 RESID 19 (A): H 8.735 8.735 8.908 -0.173 RESID 20 (N): N 116.786 116.786 113.932 2.854 RESID 20 (N): HA 4.578 4.578 4.549 0.029 RESID 20 (N): C 174.900 174.900 176.832 -1.932 RESID 20 (N): CA 55.138 55.138 55.035 0.103 RESID 20 (N): CB 39.323 39.323 37.890 1.433 RESID 20 (N): H 9.284 9.284 8.049 1.235 RESID 21 (Q): N 123.178 123.178 121.382 1.796 RESID 21 (Q): HA 3.777 3.777 3.998 -0.221 RESID 21 (Q): C 176.327 176.327 177.633 -1.306 RESID 21 (Q): CA 59.469 59.469 58.853 0.616 RESID 21 (Q): CB 29.438 29.438 28.492 0.946 RESID 21 (Q): H 7.696 7.696 8.634 -0.938 RESID 22 (C): N 119.327 119.327 118.185 1.142 RESID 22 (C): HA 4.254 4.254 4.287 -0.033 RESID 22 (C): C 175.955 175.955 177.273 -1.318 RESID 22 (C): CA 58.392 58.392 63.123 -4.731 RESID 22 (C): CB 38.574 38.574 26.113 12.461 RESID 22 (C): H 8.495 8.495 7.850 0.645 RESID 23 (N): N 119.489 119.489 118.003 1.486 RESID 23 (N): HA 3.765 3.765 4.393 -0.628 RESID 23 (N): C 175.773 175.773 177.665 -1.892 RESID 23 (N): CA 57.865 57.865 56.321 1.544 RESID 23 (N): CB 39.261 39.261 37.391 1.870 RESID 23 (N): H 8.224 8.224 8.133 0.092 RESID 24 (Y): N 118.459 118.459 121.015 -2.556 RESID 24 (Y): HA 3.826 3.826 4.102 -0.276 RESID 24 (Y): C 178.310 178.310 178.228 0.082 RESID 24 (Y): CA 61.740 61.740 62.079 -0.339 RESID 24 (Y): CB 38.570 38.570 38.045 0.524 RESID 24 (Y): H 8.296 8.296 7.955 0.341 RESID 25 (D): N 119.944 119.944 119.604 0.340 RESID 25 (D): HA 4.604 4.604 4.422 0.182 RESID 25 (D): C 179.719 179.719 179.117 0.602 RESID 25 (D): CA 57.604 57.604 57.295 0.309 RESID 25 (D): CB 40.384 40.384 40.200 0.183 RESID 25 (D): H 9.105 9.105 8.494 0.611 RESID 26 (C): N 120.503 120.503 119.466 1.037 RESID 26 (C): HA 4.077 4.077 4.493 -0.416 RESID 26 (C): C 177.789 177.789 177.902 -0.113 RESID 26 (C): CA 60.528 60.528 62.478 -1.950 RESID 26 (C): CB 36.640 36.640 26.581 10.059 RESID 26 (C): H 9.403 9.403 9.207 0.196 RESID 27 (K): N 119.866 119.866 120.179 -0.313 RESID 27 (K): HA 4.003 4.003 4.144 -0.141 RESID 27 (K): C 177.792 177.792 179.017 -1.225 RESID 27 (K): CA 59.710 59.710 59.287 0.423 RESID 27 (K): CB 32.202 32.202 32.539 -0.337 RESID 27 (K): H 7.652 7.652 8.438 -0.786 RESID 28 (L): N 119.921 119.921 119.546 0.375 RESID 28 (L): HA 4.021 4.021 3.945 0.076 RESID 28 (L): C 178.369 178.369 177.644 0.725 RESID 28 (L): CA 57.501 57.501 56.907 0.593 RESID 28 (L): CB 42.271 42.271 41.990 0.281 RESID 28 (L): H 8.129 8.129 8.269 -0.140 RESID 29 (D): N 117.215 117.215 117.518 -0.303 RESID 29 (D): HA 4.383 4.383 4.460 -0.077 RESID 29 (D): C 178.274 178.274 176.985 1.289 RESID 29 (D): CA 56.076 56.076 56.056 0.020 RESID 29 (D): CB 40.360 40.360 41.191 -0.831 RESID 29 (D): H 9.053 9.053 8.366 0.687 RESID 30 (K): N 111.912 111.912 115.181 -3.269 RESID 30 (K): HA 4.445 4.445 4.401 0.044 RESID 30 (K): C 176.629 176.629 176.397 0.232 RESID 30 (K): CA 52.979 52.979 54.957 -1.978 RESID 30 (K): CB 31.678 31.678 33.646 -1.968 RESID 30 (K): H 6.601 6.601 7.548 -0.947 RESID 31 (H): N 112.584 112.584 115.150 -2.566 RESID 31 (H): HA 4.560 4.560 4.391 0.169 RESID 31 (H): C 174.202 174.202 174.306 -0.104 RESID 31 (H): CA 56.134 56.134 56.686 -0.552 RESID 31 (H): CB 25.610 25.610 26.178 -0.568 RESID 31 (H): H 6.937 6.937 7.825 -0.888 RESID 32 (A): N 120.390 120.390 122.423 -2.033 RESID 32 (A): HA 4.053 4.053 4.046 0.007 RESID 32 (A): C 175.340 175.340 176.507 -1.167 RESID 32 (A): CA 50.608 50.608 51.578 -0.969 RESID 32 (A): CB 18.912 18.912 20.817 -1.905 RESID 32 (A): H 7.639 7.639 7.938 -0.299 RESID 33 (R): N 116.855 116.855 117.071 -0.216 RESID 33 (R): HA 4.091 4.091 4.570 -0.479 RESID 33 (R): C 176.630 176.630 177.524 -0.894 RESID 33 (R): CA 57.938 57.938 58.224 -0.286 RESID 33 (R): CB 30.555 30.555 32.237 -1.683 RESID 33 (R): H 8.270 8.270 8.065 0.205 RESID 34 (S): N 109.872 109.872 112.850 -2.978 RESID 34 (S): HA 4.563 4.563 4.531 0.032 RESID 34 (S): C 173.047 173.047 174.633 -1.586 RESID 34 (S): CA 57.747 57.747 57.701 0.046 RESID 34 (S): CB 65.477 65.477 64.693 0.784 RESID 34 (S): H 8.073 8.073 7.787 0.286 RESID 35 (G): N 107.697 107.697 111.715 -4.018 RESID 35 (G): C 170.741 170.741 174.414 -3.673 RESID 35 (G): CA 46.918 46.918 46.322 0.596 RESID 35 (G): H 8.869 8.869 8.344 0.525 RESID 36 (E): N 118.971 118.971 119.248 -0.277 RESID 36 (E): HA 4.152 4.152 4.423 -0.271 RESID 36 (E): C 173.995 173.995 176.043 -2.048 RESID 36 (E): CA 55.491 55.491 55.629 -0.138 RESID 36 (E): CB 32.274 32.274 32.151 0.123 RESID 36 (E): H 8.226 8.226 7.830 0.396 RESID 37 (C): N 120.679 120.679 120.361 0.318 RESID 37 (C): HA 6.114 6.114 5.156 0.958 RESID 37 (C): C 173.692 173.692 174.423 -0.731 RESID 37 (C): CA 56.316 56.316 58.456 -2.140 RESID 37 (C): CB 45.938 45.938 28.582 17.356 RESID 37 (C): H 8.851 8.851 8.524 0.327 RESID 38 (F): N 120.484 120.484 119.671 0.813 RESID 38 (F): HA 4.675 4.675 4.725 -0.050 RESID 38 (F): C 175.480 175.480 174.050 1.430 RESID 38 (F): CA 56.738 56.738 56.566 0.173 RESID 38 (F): CB 43.780 43.780 42.956 0.824 RESID 38 (F): H 9.072 9.072 8.363 0.709 RESID 39 (Y): N 122.666 122.666 119.587 3.079 RESID 39 (Y): HA 4.788 4.788 4.966 -0.178 RESID 39 (Y): C 176.738 176.738 176.391 0.347 RESID 39 (Y): CA 58.938 58.938 58.454 0.484 RESID 39 (Y): CB 40.260 40.260 39.235 1.025 RESID 39 (Y): H 9.002 9.002 8.761 0.241 RESID 40 (D): N 123.525 123.525 124.554 -1.029 RESID 40 (D): HA 4.688 4.688 4.838 -0.150 RESID 40 (D): C 178.719 178.719 177.329 1.390 RESID 40 (D): CA 52.230 52.230 52.733 -0.503 RESID 40 (D): CB 40.964 40.964 41.883 -0.919 RESID 40 (D): H 8.707 8.707 8.039 0.668 RESID 41 (E): N 118.054 118.054 120.072 -2.018 RESID 41 (E): HA 4.149 4.149 4.230 -0.081 RESID 41 (E): C 177.487 177.487 176.863 0.624 RESID 41 (E): CA 58.920 58.920 59.103 -0.183 RESID 41 (E): CB 28.653 28.653 29.698 -1.045 RESID 41 (E): H 9.098 9.098 8.916 0.182 RESID 42 (K): N 120.287 120.287 117.292 2.995 RESID 42 (K): HA 4.371 4.371 4.459 -0.088 RESID 42 (K): C 175.319 175.319 175.714 -0.395 RESID 42 (K): CA 55.387 55.387 55.589 -0.202 RESID 42 (K): CB 31.935 31.935 32.031 -0.096 RESID 42 (K): H 8.104 8.104 7.967 0.137 RESID 43 (R): N 113.150 113.150 116.063 -2.913 RESID 43 (R): HA 3.574 3.574 4.199 -0.625 RESID 43 (R): C 174.823 174.823 174.839 -0.016 RESID 43 (R): CA 57.119 57.119 57.152 -0.033 RESID 43 (R): CB 25.584 25.584 28.112 -2.528 RESID 43 (R): H 8.305 8.305 7.620 0.685 RESID 44 (N): N 118.284 118.284 116.155 2.129 RESID 44 (N): HA 4.954 4.954 4.749 0.205 RESID 44 (N): C 174.806 174.806 174.731 0.075 RESID 44 (N): CA 52.653 52.653 52.187 0.466 RESID 44 (N): CB 39.081 39.081 39.358 -0.276 RESID 44 (N): H 8.771 8.771 7.891 0.880 RESID 45 (L): N 126.852 126.852 123.055 3.797 RESID 45 (L): HA 4.040 4.040 4.304 -0.264 RESID 45 (L): C 175.554 175.554 176.248 -0.694 RESID 45 (L): CA 55.030 55.030 54.583 0.447 RESID 45 (L): CB 42.855 42.855 41.258 1.597 RESID 45 (L): H 8.740 8.740 8.446 0.294 RESID 46 (Q): N 120.892 120.892 121.167 -0.275 RESID 46 (Q): HA 4.640 4.640 4.496 0.144 RESID 46 (Q): C 174.603 174.603 175.031 -0.428 RESID 46 (Q): CA 53.797 53.797 53.428 0.369 RESID 46 (Q): CB 32.400 32.400 30.662 1.738 RESID 46 (Q): H 8.462 8.462 8.259 0.203 RESID 47 (C): N 122.189 122.189 124.499 -2.310 RESID 47 (C): HA 4.754 4.754 4.253 0.501 RESID 47 (C): C 171.892 171.892 174.462 -2.570 RESID 47 (C): CA 55.011 55.011 60.016 -5.005 RESID 47 (C): CB 38.063 38.063 25.422 12.641 RESID 47 (C): H 9.292 9.292 8.924 0.368 RESID 48 (I): N 129.091 129.091 126.356 2.735 RESID 48 (I): HA 4.270 4.270 4.688 -0.418 RESID 48 (I): C 175.922 175.922 175.392 0.530 RESID 48 (I): CA 60.331 60.331 60.231 0.100 RESID 48 (I): CB 37.963 37.963 39.713 -1.750 RESID 48 (I): H 8.724 8.724 9.081 -0.357 RESID 49 (C): N 126.727 126.727 128.238 -1.511 RESID 49 (C): HA 5.228 5.228 4.273 0.955 RESID 49 (C): C 172.511 172.511 173.424 -0.913 RESID 49 (C): CA 51.590 51.590 59.712 -8.121 RESID 49 (C): CB 35.534 35.534 26.762 8.773 RESID 49 (C): H 8.457 8.457 8.775 -0.318 RESID 50 (D): N 122.574 122.574 124.984 -2.410 RESID 50 (D): HA 5.510 5.510 4.852 0.658 RESID 50 (D): C 176.217 176.217 174.713 1.504 RESID 50 (D): CA 52.083 52.083 52.299 -0.216 RESID 50 (D): CB 42.870 42.870 41.968 0.902 RESID 50 (D): H 8.896 8.896 8.469 0.427 RESID 51 (Y): N 125.641 125.641 122.057 3.584 RESID 51 (Y): HA 4.116 4.116 4.763 -0.647 RESID 51 (Y): C 175.491 175.491 175.208 0.283 RESID 51 (Y): CA 59.295 59.295 56.592 2.703 RESID 51 (Y): CB 38.540 38.540 36.984 1.556 RESID 51 (Y): H 9.819 9.819 7.856 1.963 RESID 52 (C): N 121.040 121.040 117.877 3.163 RESID 52 (C): HA 4.372 4.372 4.559 -0.187 RESID 52 (C): C 173.129 173.129 174.066 -0.937 RESID 52 (C): CA 55.025 55.025 58.549 -3.524 RESID 52 (C): CB 44.241 44.241 30.652 13.588 RESID 52 (C): H 9.700 9.700 7.670 2.030 RESID 53 (E): N 121.628 121.628 122.002 -0.374 RESID 53 (E): HA 4.265 4.265 4.672 -0.407 RESID 53 (E): C 174.253 174.253 176.078 -1.825 RESID 53 (E): CA 55.200 55.200 56.068 -0.868 RESID 53 (E): CB 31.198 31.198 29.019 2.179 RESID 53 (E): H 8.466 8.466 8.813 -0.347 N HA C CA CB H RESID 4 (C): 2.092 0.242 -1.091 -2.013 14.909 0.454 RESID 5 (K): -2.711 0.991 0.837 -0.740 3.458 0.479 RESID 6 (K): -4.552 0.134 1.674 0.121 1.012 0.338 RESID 7 (V): 5.362 -0.447 -0.114 3.794 -0.245 0.518 RESID 8 (Y): 3.658 -0.517 0.603 -1.396 -3.780 1.373 RESID 9 (E): 6.152 0.297 -0.121 0.734 -0.805 0.551 RESID 10 (N): 0.526 -0.111 -0.144 -0.847 -0.598 0.920 RESID 11 (Y): 4.030 -0.907 ----- 3.021 0.947 -0.511 RESID 12 (P): ----- 0.245 -0.818 -0.018 -2.139 ----- RESID 13 (V): 5.171 -0.017 1.065 0.957 -0.296 -0.084 RESID 14 (S): 3.479 -0.065 1.191 -0.088 -1.418 0.346 RESID 15 (K): 2.682 -0.309 0.694 1.070 -1.254 0.150 RESID 16 (C): -4.182 0.274 -0.448 -2.422 14.977 -0.339 RESID 17 (Q): -2.421 0.083 -1.190 -1.427 -0.124 -0.529 RESID 18 (L): 2.006 -0.096 -0.115 0.070 -0.523 -0.672 RESID 19 (A): 0.399 0.197 1.211 -0.874 -0.711 -0.173 RESID 20 (N): 2.854 0.029 -1.932 0.103 1.433 1.235 RESID 21 (Q): 1.796 -0.221 -1.306 0.616 0.946 -0.938 RESID 22 (C): 1.142 -0.033 -1.318 -4.731 12.461 0.645 RESID 23 (N): 1.486 -0.628 -1.892 1.544 1.870 0.092 RESID 24 (Y): -2.556 -0.276 0.082 -0.339 0.524 0.341 RESID 25 (D): 0.340 0.182 0.602 0.309 0.183 0.611 RESID 26 (C): 1.037 -0.416 -0.113 -1.950 10.059 0.196 RESID 27 (K): -0.313 -0.141 -1.225 0.423 -0.337 -0.786 RESID 28 (L): 0.375 0.076 0.725 0.593 0.281 -0.140 RESID 29 (D): -0.303 -0.077 1.289 0.020 -0.831 0.687 RESID 30 (K): -3.269 0.044 0.232 -1.978 -1.968 -0.947 RESID 31 (H): -2.566 0.169 -0.104 -0.552 -0.568 -0.888 RESID 32 (A): -2.033 0.007 -1.167 -0.969 -1.905 -0.299 RESID 33 (R): -0.216 -0.479 -0.894 -0.286 -1.683 0.205 RESID 34 (S): -2.978 0.032 -1.586 0.046 0.784 0.286 RESID 35 (G): -4.018 ----- -3.673 0.596 ----- 0.525 RESID 36 (E): -0.277 -0.271 -2.048 -0.138 0.123 0.396 RESID 37 (C): 0.318 0.958 -0.731 -2.140 17.356 0.327 RESID 38 (F): 0.813 -0.050 1.430 0.173 0.824 0.709 RESID 39 (Y): 3.079 -0.178 0.347 0.484 1.025 0.241 RESID 40 (D): -1.029 -0.150 1.390 -0.503 -0.919 0.668 RESID 41 (E): -2.018 -0.081 0.624 -0.183 -1.045 0.182 RESID 42 (K): 2.995 -0.088 -0.395 -0.202 -0.096 0.137 RESID 43 (R): -2.913 -0.625 -0.016 -0.033 -2.528 0.685 RESID 44 (N): 2.129 0.205 0.075 0.466 -0.276 0.880 RESID 45 (L): 3.797 -0.264 -0.694 0.447 1.597 0.294 RESID 46 (Q): -0.275 0.144 -0.428 0.369 1.738 0.203 RESID 47 (C): -2.310 0.501 -2.570 -5.005 12.641 0.368 RESID 48 (I): 2.735 -0.418 0.530 0.100 -1.750 -0.357 RESID 49 (C): -1.511 0.955 -0.913 -8.121 8.773 -0.318 RESID 50 (D): -2.410 0.658 1.504 -0.216 0.902 0.427 RESID 51 (Y): 3.584 -0.647 0.283 2.703 1.556 1.963 RESID 52 (C): 3.163 -0.187 -0.937 -3.524 13.588 2.030 RESID 53 (E): -0.374 -0.407 -1.825 -0.868 2.179 -0.347 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 49 Average Difference: -0.448 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 52 Average Difference: 0.002 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 50 Average Difference: 0.264 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.960 ppm Count: 51 Average Difference: 0.470 +/- 1.922 ppm DATA CS_STAT_INFO CB RMS: 5.495 ppm Count: 50 Average Difference: -2.013 +/- 5.165 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 49 Average Difference: -0.248 +/- 0.647 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.195 0.051 RESID 3 (K): C 176.970 176.970 178.181 -1.211 RESID 3 (K): CA 57.314 57.314 57.536 -0.222 RESID 3 (K): CB 32.511 32.511 32.957 -0.446 RESID 4 (C): N 117.663 117.663 116.340 1.323 RESID 4 (C): HA 4.614 4.614 4.500 0.114 RESID 4 (C): C 174.336 174.336 174.901 -0.565 RESID 4 (C): CA 57.281 57.281 59.662 -2.381 RESID 4 (C): CB 41.329 41.329 26.540 14.789 RESID 4 (C): H 8.552 8.552 8.517 0.035 RESID 5 (K): N 118.468 118.468 120.885 -2.417 RESID 5 (K): HA 5.519 5.519 4.708 0.811 RESID 5 (K): C 176.806 176.806 175.791 1.015 RESID 5 (K): CA 54.755 54.755 55.199 -0.444 RESID 5 (K): CB 34.548 34.548 31.351 3.197 RESID 5 (K): H 8.067 8.067 7.822 0.245 RESID 6 (K): N 121.028 121.028 125.309 -4.281 RESID 6 (K): HA 4.716 4.716 4.612 0.104 RESID 6 (K): C 176.149 176.149 174.288 1.861 RESID 6 (K): CA 55.267 55.267 54.911 0.355 RESID 6 (K): CB 36.779 36.779 35.877 0.902 RESID 6 (K): H 9.043 9.043 8.848 0.195 RESID 7 (V): N 128.686 128.686 123.382 5.304 RESID 7 (V): HA 3.897 3.897 4.328 -0.431 RESID 7 (V): C 175.013 175.013 175.105 -0.092 RESID 7 (V): CA 63.816 63.816 60.118 3.698 RESID 7 (V): CB 33.142 33.142 33.279 -0.137 RESID 7 (V): H 8.991 8.991 8.480 0.511 RESID 8 (Y): N 129.909 129.909 125.726 4.183 RESID 8 (Y): HA 4.371 4.371 4.881 -0.510 RESID 8 (Y): C 175.018 175.018 174.573 0.445 RESID 8 (Y): CA 55.387 55.387 56.715 -1.328 RESID 8 (Y): CB 35.820 35.820 40.141 -4.321 RESID 8 (Y): H 9.265 9.265 7.866 1.399 RESID 9 (E): N 131.262 131.262 125.102 6.160 RESID 9 (E): HA 4.111 4.111 3.821 0.290 RESID 9 (E): C 177.071 177.071 177.214 -0.143 RESID 9 (E): CA 58.159 58.159 57.402 0.757 RESID 9 (E): CB 29.088 29.088 29.882 -0.794 RESID 9 (E): H 9.217 9.217 8.676 0.541 RESID 10 (N): N 115.995 115.995 115.553 0.442 RESID 10 (N): HA 4.354 4.354 4.468 -0.114 RESID 10 (N): C 174.465 174.465 174.610 -0.145 RESID 10 (N): CA 54.501 54.501 55.353 -0.852 RESID 10 (N): CB 37.072 37.072 37.705 -0.633 RESID 10 (N): H 9.445 9.445 8.518 0.927 RESID 11 (Y): N 122.981 122.981 118.197 4.784 RESID 11 (Y): HA 4.108 4.108 4.974 -0.866 RESID 11 (Y): CA 57.395 57.395 54.285 3.110 RESID 11 (Y): CB 39.300 39.300 38.218 1.083 RESID 11 (Y): H 7.533 7.533 8.098 -0.565 RESID 12 (P): HA 4.408 4.408 4.154 0.254 RESID 12 (P): C 176.771 176.771 177.604 -0.833 RESID 12 (P): CA 62.008 62.008 62.065 -0.057 RESID 12 (P): CB 30.318 30.318 32.458 -2.140 RESID 13 (V): N 124.171 124.171 119.336 4.835 RESID 13 (V): HA 3.784 3.784 3.803 -0.019 RESID 13 (V): C 178.748 178.748 177.465 1.283 RESID 13 (V): CA 65.650 65.650 64.424 1.226 RESID 13 (V): CB 31.465 31.465 31.694 -0.229 RESID 13 (V): H 8.195 8.195 8.307 -0.112 RESID 14 (S): N 118.320 118.320 114.872 3.448 RESID 14 (S): HA 4.092 4.092 4.120 -0.028 RESID 14 (S): C 177.862 177.862 176.561 1.301 RESID 14 (S): CA 61.300 61.300 61.441 -0.141 RESID 14 (S): CB 61.302 61.302 62.765 -1.463 RESID 14 (S): H 8.577 8.577 8.177 0.400 RESID 15 (K): N 121.997 121.997 119.375 2.622 RESID 15 (K): HA 4.003 4.003 4.362 -0.359 RESID 15 (K): C 178.744 178.744 177.827 0.917 RESID 15 (K): CA 59.710 59.710 58.351 1.359 RESID 15 (K): CB 31.387 31.387 32.663 -1.276 RESID 15 (K): H 7.886 7.886 7.687 0.199 RESID 16 (C): N 115.824 115.824 120.003 -4.179 RESID 16 (C): HA 4.700 4.700 4.433 0.267 RESID 16 (C): C 175.843 175.843 176.301 -0.458 RESID 16 (C): CA 58.052 58.052 60.479 -2.427 RESID 16 (C): CB 40.413 40.413 25.438 14.975 RESID 16 (C): H 7.848 7.848 8.198 -0.350 RESID 17 (Q): N 115.165 115.165 117.604 -2.439 RESID 17 (Q): HA 4.152 4.152 4.075 0.077 RESID 17 (Q): C 175.310 175.310 176.506 -1.196 RESID 17 (Q): CA 56.249 56.249 57.675 -1.426 RESID 17 (Q): CB 28.656 28.656 28.792 -0.136 RESID 17 (Q): H 7.398 7.398 7.928 -0.530 RESID 18 (L): N 121.702 121.702 119.691 2.011 RESID 18 (L): HA 4.483 4.483 4.584 -0.101 RESID 18 (L): C 176.211 176.211 176.354 -0.143 RESID 18 (L): CA 53.369 53.369 53.316 0.052 RESID 18 (L): CB 42.178 42.178 42.728 -0.550 RESID 18 (L): H 7.354 7.354 8.038 -0.684 RESID 19 (A): N 128.501 128.501 128.180 0.321 RESID 19 (A): HA 4.075 4.075 3.887 0.188 RESID 19 (A): C 179.107 179.107 177.912 1.195 RESID 19 (A): CA 53.898 53.898 54.793 -0.895 RESID 19 (A): CB 17.999 17.999 18.722 -0.723 RESID 19 (A): H 8.735 8.735 8.912 -0.177 RESID 20 (N): N 116.786 116.786 113.830 2.956 RESID 20 (N): HA 4.578 4.578 4.556 0.022 RESID 20 (N): C 174.900 174.900 176.821 -1.921 RESID 20 (N): CA 55.138 55.138 54.994 0.144 RESID 20 (N): CB 39.323 39.323 37.886 1.438 RESID 20 (N): H 9.284 9.284 8.062 1.222 RESID 21 (Q): N 123.178 123.178 121.384 1.794 RESID 21 (Q): HA 3.777 3.777 4.024 -0.247 RESID 21 (Q): C 176.327 176.327 177.603 -1.276 RESID 21 (Q): CA 59.469 59.469 58.830 0.639 RESID 21 (Q): CB 29.438 29.438 28.546 0.892 RESID 21 (Q): H 7.696 7.696 8.631 -0.935 RESID 22 (C): N 119.327 119.327 118.326 1.001 RESID 22 (C): HA 4.254 4.254 4.291 -0.037 RESID 22 (C): C 175.955 175.955 177.289 -1.334 RESID 22 (C): CA 58.392 58.392 63.150 -4.758 RESID 22 (C): CB 38.574 38.574 26.112 12.462 RESID 22 (C): H 8.495 8.495 7.863 0.632 RESID 23 (N): N 119.489 119.489 117.982 1.507 RESID 23 (N): HA 3.765 3.765 4.409 -0.644 RESID 23 (N): C 175.773 175.773 177.681 -1.908 RESID 23 (N): CA 57.865 57.865 56.338 1.527 RESID 23 (N): CB 39.261 39.261 37.398 1.863 RESID 23 (N): H 8.224 8.224 8.130 0.094 RESID 24 (Y): N 118.459 118.459 120.957 -2.498 RESID 24 (Y): HA 3.826 3.826 4.115 -0.289 RESID 24 (Y): C 178.310 178.310 178.227 0.083 RESID 24 (Y): CA 61.740 61.740 62.062 -0.322 RESID 24 (Y): CB 38.570 38.570 38.054 0.516 RESID 24 (Y): H 8.296 8.296 7.906 0.390 RESID 25 (D): N 119.944 119.944 119.671 0.273 RESID 25 (D): HA 4.604 4.604 4.431 0.173 RESID 25 (D): C 179.719 179.719 179.123 0.596 RESID 25 (D): CA 57.604 57.604 57.310 0.294 RESID 25 (D): CB 40.384 40.384 40.220 0.164 RESID 25 (D): H 9.105 9.105 8.527 0.578 RESID 26 (C): N 120.503 120.503 119.350 1.153 RESID 26 (C): HA 4.077 4.077 4.524 -0.447 RESID 26 (C): C 177.789 177.789 177.847 -0.058 RESID 26 (C): CA 60.528 60.528 62.414 -1.886 RESID 26 (C): CB 36.640 36.640 26.552 10.088 RESID 26 (C): H 9.403 9.403 9.210 0.193 RESID 27 (K): N 119.866 119.866 120.250 -0.384 RESID 27 (K): HA 4.003 4.003 4.172 -0.169 RESID 27 (K): C 177.792 177.792 178.994 -1.202 RESID 27 (K): CA 59.710 59.710 59.286 0.424 RESID 27 (K): CB 32.202 32.202 32.576 -0.374 RESID 27 (K): H 7.652 7.652 8.390 -0.738 RESID 28 (L): N 119.921 119.921 119.590 0.331 RESID 28 (L): HA 4.021 4.021 3.933 0.088 RESID 28 (L): C 178.369 178.369 177.658 0.711 RESID 28 (L): CA 57.501 57.501 56.911 0.590 RESID 28 (L): CB 42.271 42.271 41.981 0.290 RESID 28 (L): H 8.129 8.129 8.267 -0.138 RESID 29 (D): N 117.215 117.215 117.497 -0.282 RESID 29 (D): HA 4.383 4.383 4.462 -0.079 RESID 29 (D): C 178.274 178.274 176.962 1.312 RESID 29 (D): CA 56.076 56.076 56.080 -0.004 RESID 29 (D): CB 40.360 40.360 41.194 -0.834 RESID 29 (D): H 9.053 9.053 8.369 0.684 RESID 30 (K): N 111.912 111.912 115.227 -3.315 RESID 30 (K): HA 4.445 4.445 4.422 0.023 RESID 30 (K): C 176.629 176.629 176.197 0.432 RESID 30 (K): CA 52.979 52.979 54.853 -1.875 RESID 30 (K): CB 31.678 31.678 33.609 -1.931 RESID 30 (K): H 6.601 6.601 7.590 -0.989 RESID 31 (H): N 112.584 112.584 115.447 -2.863 RESID 31 (H): HA 4.560 4.560 4.362 0.198 RESID 31 (H): C 174.202 174.202 173.851 0.351 RESID 31 (H): CA 56.134 56.134 56.775 -0.641 RESID 31 (H): CB 25.610 25.610 26.180 -0.570 RESID 31 (H): H 6.937 6.937 7.671 -0.734 RESID 32 (A): N 120.390 120.390 122.171 -1.781 RESID 32 (A): HA 4.053 4.053 4.374 -0.321 RESID 32 (A): C 175.340 175.340 177.097 -1.757 RESID 32 (A): CA 50.608 50.608 51.660 -1.052 RESID 32 (A): CB 18.912 18.912 21.311 -2.399 RESID 32 (A): H 7.639 7.639 8.095 -0.456 RESID 33 (R): N 116.855 116.855 117.297 -0.442 RESID 33 (R): HA 4.091 4.091 4.493 -0.402 RESID 33 (R): C 176.630 176.630 177.569 -0.939 RESID 33 (R): CA 57.938 57.938 58.509 -0.571 RESID 33 (R): CB 30.555 30.555 31.613 -1.058 RESID 33 (R): H 8.270 8.270 8.239 0.031 RESID 34 (S): N 109.872 109.872 111.445 -1.573 RESID 34 (S): HA 4.563 4.563 4.543 0.020 RESID 34 (S): C 173.047 173.047 173.564 -0.517 RESID 34 (S): CA 57.747 57.747 58.177 -0.430 RESID 34 (S): CB 65.477 65.477 64.448 1.029 RESID 34 (S): H 8.073 8.073 7.918 0.155 RESID 35 (G): N 107.697 107.697 111.117 -3.420 RESID 35 (G): C 170.741 170.741 174.509 -3.768 RESID 35 (G): CA 46.918 46.918 46.276 0.642 RESID 35 (G): H 8.869 8.869 8.222 0.647 RESID 36 (E): N 118.971 118.971 119.406 -0.435 RESID 36 (E): HA 4.152 4.152 4.441 -0.289 RESID 36 (E): C 173.995 173.995 176.138 -2.143 RESID 36 (E): CA 55.491 55.491 55.702 -0.211 RESID 36 (E): CB 32.274 32.274 32.147 0.127 RESID 36 (E): H 8.226 8.226 7.994 0.232 RESID 37 (C): N 120.679 120.679 120.609 0.070 RESID 37 (C): HA 6.114 6.114 5.171 0.943 RESID 37 (C): C 173.692 173.692 174.481 -0.789 RESID 37 (C): CA 56.316 56.316 58.570 -2.254 RESID 37 (C): CB 45.938 45.938 28.574 17.364 RESID 37 (C): H 8.851 8.851 8.566 0.285 RESID 38 (F): N 120.484 120.484 119.549 0.935 RESID 38 (F): HA 4.675 4.675 4.729 -0.054 RESID 38 (F): C 175.480 175.480 173.921 1.559 RESID 38 (F): CA 56.738 56.738 56.482 0.256 RESID 38 (F): CB 43.780 43.780 42.842 0.938 RESID 38 (F): H 9.072 9.072 8.356 0.716 RESID 39 (Y): N 122.666 122.666 119.932 2.734 RESID 39 (Y): HA 4.788 4.788 5.030 -0.242 RESID 39 (Y): C 176.738 176.738 175.822 0.916 RESID 39 (Y): CA 58.938 58.938 58.088 0.850 RESID 39 (Y): CB 40.260 40.260 39.157 1.103 RESID 39 (Y): H 9.002 9.002 8.781 0.221 RESID 40 (D): N 123.525 123.525 124.651 -1.126 RESID 40 (D): HA 4.688 4.688 4.778 -0.090 RESID 40 (D): C 178.719 178.719 177.439 1.280 RESID 40 (D): CA 52.230 52.230 52.442 -0.212 RESID 40 (D): CB 40.964 40.964 41.850 -0.886 RESID 40 (D): H 8.707 8.707 8.077 0.630 RESID 41 (E): N 118.054 118.054 119.922 -1.868 RESID 41 (E): HA 4.149 4.149 4.181 -0.032 RESID 41 (E): C 177.487 177.487 176.852 0.635 RESID 41 (E): CA 58.920 58.920 59.162 -0.242 RESID 41 (E): CB 28.653 28.653 29.318 -0.665 RESID 41 (E): H 9.098 9.098 8.928 0.170 RESID 42 (K): N 120.287 120.287 117.229 3.058 RESID 42 (K): HA 4.371 4.371 4.480 -0.109 RESID 42 (K): C 175.319 175.319 175.637 -0.318 RESID 42 (K): CA 55.387 55.387 55.613 -0.226 RESID 42 (K): CB 31.935 31.935 31.924 0.011 RESID 42 (K): H 8.104 8.104 7.912 0.192 RESID 43 (R): N 113.150 113.150 116.092 -2.942 RESID 43 (R): HA 3.574 3.574 4.147 -0.573 RESID 43 (R): C 174.823 174.823 174.735 0.088 RESID 43 (R): CA 57.119 57.119 57.117 0.002 RESID 43 (R): CB 25.584 25.584 28.473 -2.889 RESID 43 (R): H 8.305 8.305 7.653 0.652 RESID 44 (N): N 118.284 118.284 115.494 2.790 RESID 44 (N): HA 4.954 4.954 4.780 0.174 RESID 44 (N): C 174.806 174.806 174.725 0.081 RESID 44 (N): CA 52.653 52.653 52.020 0.633 RESID 44 (N): CB 39.081 39.081 39.432 -0.351 RESID 44 (N): H 8.771 8.771 7.824 0.947 RESID 45 (L): N 126.852 126.852 123.106 3.746 RESID 45 (L): HA 4.040 4.040 4.356 -0.316 RESID 45 (L): C 175.554 175.554 176.315 -0.761 RESID 45 (L): CA 55.030 55.030 54.529 0.501 RESID 45 (L): CB 42.855 42.855 40.982 1.873 RESID 45 (L): H 8.740 8.740 8.464 0.276 RESID 46 (Q): N 120.892 120.892 121.427 -0.535 RESID 46 (Q): HA 4.640 4.640 4.488 0.152 RESID 46 (Q): C 174.603 174.603 175.098 -0.495 RESID 46 (Q): CA 53.797 53.797 53.439 0.358 RESID 46 (Q): CB 32.400 32.400 30.422 1.978 RESID 46 (Q): H 8.462 8.462 8.291 0.171 RESID 47 (C): N 122.189 122.189 124.686 -2.497 RESID 47 (C): HA 4.754 4.754 4.263 0.491 RESID 47 (C): C 171.892 171.892 174.596 -2.704 RESID 47 (C): CA 55.011 55.011 59.920 -4.909 RESID 47 (C): CB 38.063 38.063 25.505 12.558 RESID 47 (C): H 9.292 9.292 8.896 0.396 RESID 48 (I): N 129.091 129.091 126.363 2.728 RESID 48 (I): HA 4.270 4.270 4.693 -0.423 RESID 48 (I): C 175.922 175.922 175.406 0.516 RESID 48 (I): CA 60.331 60.331 60.220 0.111 RESID 48 (I): CB 37.963 37.963 39.633 -1.669 RESID 48 (I): H 8.724 8.724 9.087 -0.363 RESID 49 (C): N 126.727 126.727 128.531 -1.804 RESID 49 (C): HA 5.228 5.228 4.302 0.926 RESID 49 (C): C 172.511 172.511 173.475 -0.964 RESID 49 (C): CA 51.590 51.590 59.392 -7.802 RESID 49 (C): CB 35.534 35.534 26.820 8.714 RESID 49 (C): H 8.457 8.457 8.831 -0.374 RESID 50 (D): N 122.574 122.574 125.314 -2.740 RESID 50 (D): HA 5.510 5.510 4.798 0.712 RESID 50 (D): C 176.217 176.217 175.533 0.684 RESID 50 (D): CA 52.083 52.083 52.334 -0.251 RESID 50 (D): CB 42.870 42.870 41.719 1.151 RESID 50 (D): H 8.896 8.896 8.566 0.330 RESID 51 (Y): N 125.641 125.641 123.758 1.883 RESID 51 (Y): HA 4.116 4.116 4.621 -0.505 RESID 51 (Y): C 175.491 175.491 174.513 0.978 RESID 51 (Y): CA 59.295 59.295 58.001 1.294 RESID 51 (Y): CB 38.540 38.540 36.618 1.922 RESID 51 (Y): H 9.819 9.819 7.629 2.190 RESID 52 (C): N 121.040 121.040 117.343 3.697 RESID 52 (C): HA 4.372 4.372 4.547 -0.175 RESID 52 (C): C 173.129 173.129 173.815 -0.686 RESID 52 (C): CA 55.025 55.025 58.302 -3.277 RESID 52 (C): CB 44.241 44.241 30.600 13.641 RESID 52 (C): H 9.700 9.700 7.499 2.201 RESID 53 (E): N 121.628 121.628 122.239 -0.611 RESID 53 (E): HA 4.265 4.265 4.690 -0.425 RESID 53 (E): C 174.253 174.253 175.755 -1.502 RESID 53 (E): CA 55.200 55.200 56.170 -0.970 RESID 53 (E): CB 31.198 31.198 28.215 2.983 RESID 53 (E): H 8.466 8.466 8.704 -0.238 N HA C CA CB H RESID 4 (C): 1.323 0.114 -0.565 -2.381 14.789 0.035 RESID 5 (K): -2.417 0.811 1.015 -0.444 3.197 0.245 RESID 6 (K): -4.281 0.104 1.861 0.355 0.902 0.195 RESID 7 (V): 5.304 -0.431 -0.092 3.698 -0.137 0.511 RESID 8 (Y): 4.183 -0.510 0.445 -1.328 -4.321 1.399 RESID 9 (E): 6.160 0.290 -0.143 0.757 -0.794 0.541 RESID 10 (N): 0.442 -0.114 -0.145 -0.852 -0.633 0.927 RESID 11 (Y): 4.784 -0.866 ----- 3.110 1.083 -0.565 RESID 12 (P): ----- 0.254 -0.833 -0.057 -2.140 ----- RESID 13 (V): 4.835 -0.019 1.283 1.226 -0.229 -0.112 RESID 14 (S): 3.448 -0.028 1.301 -0.141 -1.463 0.400 RESID 15 (K): 2.622 -0.359 0.917 1.359 -1.276 0.199 RESID 16 (C): -4.179 0.267 -0.458 -2.427 14.975 -0.350 RESID 17 (Q): -2.439 0.077 -1.196 -1.426 -0.136 -0.530 RESID 18 (L): 2.011 -0.101 -0.143 0.052 -0.550 -0.684 RESID 19 (A): 0.321 0.188 1.195 -0.895 -0.723 -0.177 RESID 20 (N): 2.956 0.022 -1.921 0.144 1.438 1.222 RESID 21 (Q): 1.794 -0.247 -1.276 0.639 0.892 -0.935 RESID 22 (C): 1.001 -0.037 -1.334 -4.758 12.462 0.632 RESID 23 (N): 1.507 -0.644 -1.908 1.527 1.863 0.094 RESID 24 (Y): -2.498 -0.289 0.083 -0.322 0.516 0.390 RESID 25 (D): 0.273 0.173 0.596 0.294 0.164 0.578 RESID 26 (C): 1.153 -0.447 -0.058 -1.886 10.088 0.193 RESID 27 (K): -0.384 -0.169 -1.202 0.424 -0.374 -0.738 RESID 28 (L): 0.331 0.088 0.711 0.590 0.290 -0.138 RESID 29 (D): -0.282 -0.079 1.312 -0.004 -0.834 0.684 RESID 30 (K): -3.315 0.023 0.432 -1.875 -1.931 -0.989 RESID 31 (H): -2.863 0.198 0.351 -0.641 -0.570 -0.734 RESID 32 (A): -1.781 -0.321 -1.757 -1.052 -2.399 -0.456 RESID 33 (R): -0.442 -0.402 -0.939 -0.571 -1.058 0.031 RESID 34 (S): -1.573 0.020 -0.517 -0.430 1.029 0.155 RESID 35 (G): -3.420 ----- -3.768 0.642 ----- 0.647 RESID 36 (E): -0.435 -0.289 -2.143 -0.211 0.127 0.232 RESID 37 (C): 0.070 0.943 -0.789 -2.254 17.364 0.285 RESID 38 (F): 0.935 -0.054 1.559 0.256 0.938 0.716 RESID 39 (Y): 2.734 -0.242 0.916 0.850 1.103 0.221 RESID 40 (D): -1.126 -0.090 1.280 -0.212 -0.886 0.630 RESID 41 (E): -1.868 -0.032 0.635 -0.242 -0.665 0.170 RESID 42 (K): 3.058 -0.109 -0.318 -0.226 0.011 0.192 RESID 43 (R): -2.942 -0.573 0.088 0.002 -2.889 0.652 RESID 44 (N): 2.790 0.174 0.081 0.633 -0.351 0.947 RESID 45 (L): 3.746 -0.316 -0.761 0.501 1.873 0.276 RESID 46 (Q): -0.535 0.152 -0.495 0.358 1.978 0.171 RESID 47 (C): -2.497 0.491 -2.704 -4.909 12.558 0.396 RESID 48 (I): 2.728 -0.423 0.516 0.111 -1.669 -0.363 RESID 49 (C): -1.804 0.926 -0.964 -7.802 8.714 -0.374 RESID 50 (D): -2.740 0.712 0.684 -0.251 1.151 0.330 RESID 51 (Y): 1.883 -0.505 0.978 1.294 1.922 2.190 RESID 52 (C): 3.697 -0.175 -0.686 -3.277 13.641 2.201 RESID 53 (E): -0.611 -0.425 -1.502 -0.970 2.983 -0.238 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 49 Average Difference: -0.442 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 52 Average Difference: 0.016 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 50 Average Difference: 0.232 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.907 ppm Count: 51 Average Difference: 0.456 +/- 1.870 ppm DATA CS_STAT_INFO CB RMS: 5.510 ppm Count: 50 Average Difference: -2.031 +/- 5.174 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 49 Average Difference: -0.231 +/- 0.671 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.018 0.228 RESID 3 (K): C 176.970 176.970 177.764 -0.794 RESID 3 (K): CA 57.314 57.314 59.282 -1.968 RESID 3 (K): CB 32.511 32.511 32.512 -0.001 RESID 4 (C): N 117.663 117.663 114.224 3.439 RESID 4 (C): HA 4.614 4.614 4.411 0.203 RESID 4 (C): C 174.336 174.336 175.672 -1.336 RESID 4 (C): CA 57.281 57.281 59.174 -1.893 RESID 4 (C): CB 41.329 41.329 26.032 15.297 RESID 4 (C): H 8.552 8.552 8.341 0.211 RESID 5 (K): N 118.468 118.468 120.994 -2.526 RESID 5 (K): HA 5.519 5.519 4.447 1.072 RESID 5 (K): C 176.806 176.806 175.780 1.026 RESID 5 (K): CA 54.755 54.755 55.331 -0.576 RESID 5 (K): CB 34.548 34.548 31.075 3.473 RESID 5 (K): H 8.067 8.067 7.567 0.500 RESID 6 (K): N 121.028 121.028 125.440 -4.412 RESID 6 (K): HA 4.716 4.716 4.605 0.111 RESID 6 (K): C 176.149 176.149 174.338 1.811 RESID 6 (K): CA 55.267 55.267 55.003 0.264 RESID 6 (K): CB 36.779 36.779 35.922 0.856 RESID 6 (K): H 9.043 9.043 8.650 0.393 RESID 7 (V): N 128.686 128.686 123.075 5.611 RESID 7 (V): HA 3.897 3.897 4.237 -0.340 RESID 7 (V): C 175.013 175.013 174.985 0.028 RESID 7 (V): CA 63.816 63.816 60.793 3.023 RESID 7 (V): CB 33.142 33.142 33.634 -0.492 RESID 7 (V): H 8.991 8.991 8.439 0.552 RESID 8 (Y): N 129.909 129.909 125.930 3.979 RESID 8 (Y): HA 4.371 4.371 4.870 -0.499 RESID 8 (Y): C 175.018 175.018 174.640 0.378 RESID 8 (Y): CA 55.387 55.387 56.762 -1.375 RESID 8 (Y): CB 35.820 35.820 40.407 -4.587 RESID 8 (Y): H 9.265 9.265 7.906 1.359 RESID 9 (E): N 131.262 131.262 125.116 6.146 RESID 9 (E): HA 4.111 4.111 3.796 0.315 RESID 9 (E): C 177.071 177.071 177.086 -0.015 RESID 9 (E): CA 58.159 58.159 57.379 0.780 RESID 9 (E): CB 29.088 29.088 29.876 -0.788 RESID 9 (E): H 9.217 9.217 8.646 0.571 RESID 10 (N): N 115.995 115.995 115.548 0.447 RESID 10 (N): HA 4.354 4.354 4.453 -0.099 RESID 10 (N): C 174.465 174.465 174.549 -0.084 RESID 10 (N): CA 54.501 54.501 55.317 -0.816 RESID 10 (N): CB 37.072 37.072 37.705 -0.633 RESID 10 (N): H 9.445 9.445 8.473 0.972 RESID 11 (Y): N 122.981 122.981 117.962 5.019 RESID 11 (Y): HA 4.108 4.108 4.959 -0.851 RESID 11 (Y): CA 57.395 57.395 54.130 3.265 RESID 11 (Y): CB 39.300 39.300 38.075 1.225 RESID 11 (Y): H 7.533 7.533 7.845 -0.312 RESID 12 (P): HA 4.408 4.408 4.219 0.189 RESID 12 (P): C 176.771 176.771 177.775 -1.004 RESID 12 (P): CA 62.008 62.008 62.030 -0.022 RESID 12 (P): CB 30.318 30.318 32.442 -2.124 RESID 13 (V): N 124.171 124.171 115.884 8.287 RESID 13 (V): HA 3.784 3.784 3.865 -0.081 RESID 13 (V): C 178.748 178.748 177.298 1.450 RESID 13 (V): CA 65.650 65.650 65.127 0.523 RESID 13 (V): CB 31.465 31.465 31.387 0.078 RESID 13 (V): H 8.195 8.195 8.413 -0.218 RESID 14 (S): N 118.320 118.320 116.655 1.665 RESID 14 (S): HA 4.092 4.092 4.185 -0.093 RESID 14 (S): C 177.862 177.862 176.913 0.949 RESID 14 (S): CA 61.300 61.300 61.626 -0.326 RESID 14 (S): CB 61.302 61.302 62.278 -0.976 RESID 14 (S): H 8.577 8.577 8.284 0.292 RESID 15 (K): N 121.997 121.997 119.734 2.263 RESID 15 (K): HA 4.003 4.003 4.311 -0.308 RESID 15 (K): C 178.744 178.744 177.758 0.986 RESID 15 (K): CA 59.710 59.710 57.587 2.123 RESID 15 (K): CB 31.387 31.387 31.930 -0.543 RESID 15 (K): H 7.886 7.886 7.802 0.084 RESID 16 (C): N 115.824 115.824 119.727 -3.903 RESID 16 (C): HA 4.700 4.700 4.406 0.294 RESID 16 (C): C 175.843 175.843 176.414 -0.571 RESID 16 (C): CA 58.052 58.052 60.617 -2.565 RESID 16 (C): CB 40.413 40.413 25.515 14.898 RESID 16 (C): H 7.848 7.848 8.204 -0.356 RESID 17 (Q): N 115.165 115.165 117.593 -2.428 RESID 17 (Q): HA 4.152 4.152 4.074 0.078 RESID 17 (Q): C 175.310 175.310 176.253 -0.943 RESID 17 (Q): CA 56.249 56.249 57.649 -1.400 RESID 17 (Q): CB 28.656 28.656 28.982 -0.326 RESID 17 (Q): H 7.398 7.398 7.735 -0.337 RESID 18 (L): N 121.702 121.702 120.121 1.581 RESID 18 (L): HA 4.483 4.483 4.611 -0.128 RESID 18 (L): C 176.211 176.211 176.253 -0.042 RESID 18 (L): CA 53.369 53.369 53.315 0.054 RESID 18 (L): CB 42.178 42.178 43.323 -1.145 RESID 18 (L): H 7.354 7.354 8.229 -0.875 RESID 19 (A): N 128.501 128.501 128.381 0.120 RESID 19 (A): HA 4.075 4.075 3.913 0.162 RESID 19 (A): C 179.107 179.107 177.867 1.240 RESID 19 (A): CA 53.898 53.898 54.757 -0.859 RESID 19 (A): CB 17.999 17.999 18.768 -0.769 RESID 19 (A): H 8.735 8.735 8.887 -0.152 RESID 20 (N): N 116.786 116.786 114.425 2.361 RESID 20 (N): HA 4.578 4.578 4.623 -0.045 RESID 20 (N): C 174.900 174.900 177.294 -2.394 RESID 20 (N): CA 55.138 55.138 54.936 0.202 RESID 20 (N): CB 39.323 39.323 37.955 1.368 RESID 20 (N): H 9.284 9.284 7.882 1.402 RESID 21 (Q): N 123.178 123.178 121.395 1.783 RESID 21 (Q): HA 3.777 3.777 4.105 -0.328 RESID 21 (Q): C 176.327 176.327 177.386 -1.059 RESID 21 (Q): CA 59.469 59.469 58.599 0.870 RESID 21 (Q): CB 29.438 29.438 28.737 0.701 RESID 21 (Q): H 7.696 7.696 8.659 -0.963 RESID 22 (C): N 119.327 119.327 118.670 0.657 RESID 22 (C): HA 4.254 4.254 4.276 -0.022 RESID 22 (C): C 175.955 175.955 177.292 -1.337 RESID 22 (C): CA 58.392 58.392 63.193 -4.801 RESID 22 (C): CB 38.574 38.574 26.104 12.470 RESID 22 (C): H 8.495 8.495 7.865 0.630 RESID 23 (N): N 119.489 119.489 117.727 1.762 RESID 23 (N): HA 3.765 3.765 4.417 -0.652 RESID 23 (N): C 175.773 175.773 177.616 -1.843 RESID 23 (N): CA 57.865 57.865 56.347 1.518 RESID 23 (N): CB 39.261 39.261 37.379 1.882 RESID 23 (N): H 8.224 8.224 8.205 0.019 RESID 24 (Y): N 118.459 118.459 121.046 -2.587 RESID 24 (Y): HA 3.826 3.826 4.114 -0.288 RESID 24 (Y): C 178.310 178.310 178.308 0.002 RESID 24 (Y): CA 61.740 61.740 61.989 -0.249 RESID 24 (Y): CB 38.570 38.570 38.040 0.530 RESID 24 (Y): H 8.296 8.296 7.795 0.501 RESID 25 (D): N 119.944 119.944 119.504 0.440 RESID 25 (D): HA 4.604 4.604 4.439 0.165 RESID 25 (D): C 179.719 179.719 179.097 0.622 RESID 25 (D): CA 57.604 57.604 57.330 0.274 RESID 25 (D): CB 40.384 40.384 40.302 0.082 RESID 25 (D): H 9.105 9.105 8.591 0.514 RESID 26 (C): N 120.503 120.503 119.608 0.895 RESID 26 (C): HA 4.077 4.077 4.463 -0.386 RESID 26 (C): C 177.789 177.789 177.953 -0.164 RESID 26 (C): CA 60.528 60.528 62.570 -2.042 RESID 26 (C): CB 36.640 36.640 26.623 10.017 RESID 26 (C): H 9.403 9.403 9.198 0.205 RESID 27 (K): N 119.866 119.866 120.117 -0.251 RESID 27 (K): HA 4.003 4.003 4.161 -0.158 RESID 27 (K): C 177.792 177.792 179.047 -1.255 RESID 27 (K): CA 59.710 59.710 59.319 0.391 RESID 27 (K): CB 32.202 32.202 32.541 -0.339 RESID 27 (K): H 7.652 7.652 8.456 -0.804 RESID 28 (L): N 119.921 119.921 119.551 0.370 RESID 28 (L): HA 4.021 4.021 3.936 0.085 RESID 28 (L): C 178.369 178.369 177.640 0.729 RESID 28 (L): CA 57.501 57.501 56.922 0.579 RESID 28 (L): CB 42.271 42.271 41.964 0.307 RESID 28 (L): H 8.129 8.129 8.272 -0.143 RESID 29 (D): N 117.215 117.215 117.567 -0.352 RESID 29 (D): HA 4.383 4.383 4.486 -0.103 RESID 29 (D): C 178.274 178.274 176.951 1.323 RESID 29 (D): CA 56.076 56.076 55.994 0.082 RESID 29 (D): CB 40.360 40.360 41.302 -0.942 RESID 29 (D): H 9.053 9.053 8.385 0.668 RESID 30 (K): N 111.912 111.912 115.369 -3.457 RESID 30 (K): HA 4.445 4.445 4.412 0.033 RESID 30 (K): C 176.629 176.629 176.327 0.302 RESID 30 (K): CA 52.979 52.979 54.875 -1.896 RESID 30 (K): CB 31.678 31.678 33.434 -1.756 RESID 30 (K): H 6.601 6.601 7.605 -1.004 RESID 31 (H): N 112.584 112.584 115.109 -2.525 RESID 31 (H): HA 4.560 4.560 4.370 0.190 RESID 31 (H): C 174.202 174.202 173.912 0.290 RESID 31 (H): CA 56.134 56.134 56.785 -0.652 RESID 31 (H): CB 25.610 25.610 26.169 -0.559 RESID 31 (H): H 6.937 6.937 7.698 -0.761 RESID 32 (A): N 120.390 120.390 121.828 -1.438 RESID 32 (A): HA 4.053 4.053 4.275 -0.222 RESID 32 (A): C 175.340 175.340 176.971 -1.631 RESID 32 (A): CA 50.608 50.608 51.888 -1.280 RESID 32 (A): CB 18.912 18.912 20.937 -2.025 RESID 32 (A): H 7.639 7.639 8.024 -0.385 RESID 33 (R): N 116.855 116.855 117.571 -0.716 RESID 33 (R): HA 4.091 4.091 4.514 -0.423 RESID 33 (R): C 176.630 176.630 177.413 -0.783 RESID 33 (R): CA 57.938 57.938 57.980 -0.042 RESID 33 (R): CB 30.555 30.555 31.480 -0.925 RESID 33 (R): H 8.270 8.270 8.257 0.013 RESID 34 (S): N 109.872 109.872 113.207 -3.335 RESID 34 (S): HA 4.563 4.563 4.546 0.017 RESID 34 (S): C 173.047 173.047 174.047 -1.000 RESID 34 (S): CA 57.747 57.747 57.212 0.535 RESID 34 (S): CB 65.477 65.477 64.428 1.049 RESID 34 (S): H 8.073 8.073 7.919 0.154 RESID 35 (G): N 107.697 107.697 111.744 -4.047 RESID 35 (G): C 170.741 170.741 174.559 -3.818 RESID 35 (G): CA 46.918 46.918 46.419 0.499 RESID 35 (G): H 8.869 8.869 8.279 0.590 RESID 36 (E): N 118.971 118.971 119.435 -0.464 RESID 36 (E): HA 4.152 4.152 4.443 -0.291 RESID 36 (E): C 173.995 173.995 176.229 -2.234 RESID 36 (E): CA 55.491 55.491 55.716 -0.225 RESID 36 (E): CB 32.274 32.274 32.075 0.198 RESID 36 (E): H 8.226 8.226 7.852 0.374 RESID 37 (C): N 120.679 120.679 120.632 0.047 RESID 37 (C): HA 6.114 6.114 5.149 0.965 RESID 37 (C): C 173.692 173.692 174.560 -0.868 RESID 37 (C): CA 56.316 56.316 58.708 -2.392 RESID 37 (C): CB 45.938 45.938 28.523 17.415 RESID 37 (C): H 8.851 8.851 8.589 0.262 RESID 38 (F): N 120.484 120.484 119.462 1.022 RESID 38 (F): HA 4.675 4.675 4.753 -0.078 RESID 38 (F): C 175.480 175.480 173.930 1.550 RESID 38 (F): CA 56.738 56.738 56.554 0.184 RESID 38 (F): CB 43.780 43.780 42.888 0.892 RESID 38 (F): H 9.072 9.072 8.363 0.709 RESID 39 (Y): N 122.666 122.666 119.858 2.808 RESID 39 (Y): HA 4.788 4.788 5.022 -0.234 RESID 39 (Y): C 176.738 176.738 175.730 1.008 RESID 39 (Y): CA 58.938 58.938 57.995 0.943 RESID 39 (Y): CB 40.260 40.260 39.440 0.820 RESID 39 (Y): H 9.002 9.002 8.782 0.220 RESID 40 (D): N 123.525 123.525 124.726 -1.201 RESID 40 (D): HA 4.688 4.688 4.912 -0.224 RESID 40 (D): C 178.719 178.719 177.545 1.174 RESID 40 (D): CA 52.230 52.230 52.673 -0.444 RESID 40 (D): CB 40.964 40.964 41.659 -0.695 RESID 40 (D): H 8.707 8.707 8.369 0.338 RESID 41 (E): N 118.054 118.054 119.457 -1.403 RESID 41 (E): HA 4.149 4.149 4.183 -0.034 RESID 41 (E): C 177.487 177.487 176.760 0.727 RESID 41 (E): CA 58.920 58.920 58.585 0.335 RESID 41 (E): CB 28.653 28.653 29.448 -0.795 RESID 41 (E): H 9.098 9.098 8.872 0.226 RESID 42 (K): N 120.287 120.287 117.236 3.051 RESID 42 (K): HA 4.371 4.371 4.449 -0.078 RESID 42 (K): C 175.319 175.319 176.109 -0.790 RESID 42 (K): CA 55.387 55.387 55.564 -0.177 RESID 42 (K): CB 31.935 31.935 32.135 -0.199 RESID 42 (K): H 8.104 8.104 8.077 0.027 RESID 43 (R): N 113.150 113.150 116.051 -2.901 RESID 43 (R): HA 3.574 3.574 4.255 -0.681 RESID 43 (R): C 174.823 174.823 174.697 0.126 RESID 43 (R): CA 57.119 57.119 57.135 -0.016 RESID 43 (R): CB 25.584 25.584 28.047 -2.463 RESID 43 (R): H 8.305 8.305 7.836 0.469 RESID 44 (N): N 118.284 118.284 116.081 2.203 RESID 44 (N): HA 4.954 4.954 4.743 0.211 RESID 44 (N): C 174.806 174.806 174.843 -0.037 RESID 44 (N): CA 52.653 52.653 52.262 0.391 RESID 44 (N): CB 39.081 39.081 39.355 -0.274 RESID 44 (N): H 8.771 8.771 7.883 0.888 RESID 45 (L): N 126.852 126.852 123.645 3.207 RESID 45 (L): HA 4.040 4.040 4.402 -0.362 RESID 45 (L): C 175.554 175.554 176.318 -0.764 RESID 45 (L): CA 55.030 55.030 54.493 0.537 RESID 45 (L): CB 42.855 42.855 40.967 1.888 RESID 45 (L): H 8.740 8.740 8.491 0.249 RESID 46 (Q): N 120.892 120.892 121.408 -0.516 RESID 46 (Q): HA 4.640 4.640 4.537 0.103 RESID 46 (Q): C 174.603 174.603 175.082 -0.479 RESID 46 (Q): CA 53.797 53.797 53.460 0.337 RESID 46 (Q): CB 32.400 32.400 30.576 1.824 RESID 46 (Q): H 8.462 8.462 8.258 0.204 RESID 47 (C): N 122.189 122.189 124.665 -2.476 RESID 47 (C): HA 4.754 4.754 4.286 0.468 RESID 47 (C): C 171.892 171.892 174.662 -2.770 RESID 47 (C): CA 55.011 55.011 59.870 -4.859 RESID 47 (C): CB 38.063 38.063 25.508 12.555 RESID 47 (C): H 9.292 9.292 8.949 0.343 RESID 48 (I): N 129.091 129.091 126.443 2.648 RESID 48 (I): HA 4.270 4.270 4.619 -0.349 RESID 48 (I): C 175.922 175.922 175.379 0.543 RESID 48 (I): CA 60.331 60.331 60.356 -0.025 RESID 48 (I): CB 37.963 37.963 39.491 -1.528 RESID 48 (I): H 8.724 8.724 9.062 -0.338 RESID 49 (C): N 126.727 126.727 128.312 -1.585 RESID 49 (C): HA 5.228 5.228 4.279 0.949 RESID 49 (C): C 172.511 172.511 173.461 -0.950 RESID 49 (C): CA 51.590 51.590 59.577 -7.987 RESID 49 (C): CB 35.534 35.534 26.527 9.007 RESID 49 (C): H 8.457 8.457 8.741 -0.284 RESID 50 (D): N 122.574 122.574 125.349 -2.775 RESID 50 (D): HA 5.510 5.510 4.752 0.758 RESID 50 (D): C 176.217 176.217 174.715 1.502 RESID 50 (D): CA 52.083 52.083 52.173 -0.090 RESID 50 (D): CB 42.870 42.870 41.694 1.176 RESID 50 (D): H 8.896 8.896 8.501 0.395 RESID 51 (Y): N 125.641 125.641 122.493 3.148 RESID 51 (Y): HA 4.116 4.116 4.641 -0.524 RESID 51 (Y): C 175.491 175.491 174.611 0.880 RESID 51 (Y): CA 59.295 59.295 57.692 1.603 RESID 51 (Y): CB 38.540 38.540 36.710 1.830 RESID 51 (Y): H 9.819 9.819 7.541 2.278 RESID 52 (C): N 121.040 121.040 117.800 3.240 RESID 52 (C): HA 4.372 4.372 4.535 -0.163 RESID 52 (C): C 173.129 173.129 173.805 -0.676 RESID 52 (C): CA 55.025 55.025 58.368 -3.343 RESID 52 (C): CB 44.241 44.241 30.381 13.860 RESID 52 (C): H 9.700 9.700 7.566 2.134 RESID 53 (E): N 121.628 121.628 122.628 -1.000 RESID 53 (E): HA 4.265 4.265 4.583 -0.318 RESID 53 (E): C 174.253 174.253 175.965 -1.712 RESID 53 (E): CA 55.200 55.200 56.216 -1.016 RESID 53 (E): CB 31.198 31.198 28.225 2.973 RESID 53 (E): H 8.466 8.466 8.682 -0.216 N HA C CA CB H RESID 4 (C): 3.439 0.203 -1.336 -1.893 15.297 0.211 RESID 5 (K): -2.526 1.072 1.026 -0.576 3.473 0.500 RESID 6 (K): -4.412 0.111 1.811 0.264 0.856 0.393 RESID 7 (V): 5.611 -0.340 0.028 3.023 -0.492 0.552 RESID 8 (Y): 3.979 -0.499 0.378 -1.375 -4.587 1.359 RESID 9 (E): 6.146 0.315 -0.015 0.780 -0.788 0.571 RESID 10 (N): 0.447 -0.099 -0.084 -0.816 -0.633 0.972 RESID 11 (Y): 5.019 -0.851 ----- 3.265 1.225 -0.312 RESID 12 (P): ----- 0.189 -1.004 -0.022 -2.124 ----- RESID 13 (V): 8.287 -0.081 1.450 0.523 0.078 -0.218 RESID 14 (S): 1.665 -0.093 0.949 -0.326 -0.976 0.292 RESID 15 (K): 2.263 -0.308 0.986 2.123 -0.543 0.084 RESID 16 (C): -3.903 0.294 -0.571 -2.565 14.898 -0.356 RESID 17 (Q): -2.428 0.078 -0.943 -1.400 -0.326 -0.337 RESID 18 (L): 1.581 -0.128 -0.042 0.054 -1.145 -0.875 RESID 19 (A): 0.120 0.162 1.240 -0.859 -0.769 -0.152 RESID 20 (N): 2.361 -0.045 -2.394 0.202 1.368 1.402 RESID 21 (Q): 1.783 -0.328 -1.059 0.870 0.701 -0.963 RESID 22 (C): 0.657 -0.022 -1.337 -4.801 12.470 0.630 RESID 23 (N): 1.762 -0.652 -1.843 1.518 1.882 0.019 RESID 24 (Y): -2.587 -0.288 0.002 -0.249 0.530 0.501 RESID 25 (D): 0.440 0.165 0.622 0.274 0.082 0.514 RESID 26 (C): 0.895 -0.386 -0.164 -2.042 10.017 0.205 RESID 27 (K): -0.251 -0.158 -1.255 0.391 -0.339 -0.804 RESID 28 (L): 0.370 0.085 0.729 0.579 0.307 -0.143 RESID 29 (D): -0.352 -0.103 1.323 0.082 -0.942 0.668 RESID 30 (K): -3.457 0.033 0.302 -1.896 -1.756 -1.004 RESID 31 (H): -2.525 0.190 0.290 -0.652 -0.559 -0.761 RESID 32 (A): -1.438 -0.222 -1.631 -1.280 -2.025 -0.385 RESID 33 (R): -0.716 -0.423 -0.783 -0.042 -0.925 0.013 RESID 34 (S): -3.335 0.017 -1.000 0.535 1.049 0.154 RESID 35 (G): -4.047 ----- -3.818 0.499 ----- 0.590 RESID 36 (E): -0.464 -0.291 -2.234 -0.225 0.198 0.374 RESID 37 (C): 0.047 0.965 -0.868 -2.392 17.415 0.262 RESID 38 (F): 1.022 -0.078 1.550 0.184 0.892 0.709 RESID 39 (Y): 2.808 -0.234 1.008 0.943 0.820 0.220 RESID 40 (D): -1.201 -0.224 1.174 -0.444 -0.695 0.338 RESID 41 (E): -1.403 -0.034 0.727 0.335 -0.795 0.226 RESID 42 (K): 3.051 -0.078 -0.790 -0.177 -0.199 0.027 RESID 43 (R): -2.901 -0.681 0.126 -0.016 -2.463 0.469 RESID 44 (N): 2.203 0.211 -0.037 0.391 -0.274 0.888 RESID 45 (L): 3.207 -0.362 -0.764 0.537 1.888 0.249 RESID 46 (Q): -0.516 0.103 -0.479 0.337 1.824 0.204 RESID 47 (C): -2.476 0.468 -2.770 -4.859 12.555 0.343 RESID 48 (I): 2.648 -0.349 0.543 -0.025 -1.528 -0.338 RESID 49 (C): -1.585 0.949 -0.950 -7.987 9.007 -0.284 RESID 50 (D): -2.775 0.758 1.502 -0.090 1.176 0.395 RESID 51 (Y): 3.148 -0.524 0.880 1.603 1.830 2.278 RESID 52 (C): 3.240 -0.163 -0.676 -3.343 13.860 2.134 RESID 53 (E): -1.000 -0.318 -1.712 -1.016 2.973 -0.216 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 49 Average Difference: -0.447 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 52 Average Difference: 0.007 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 50 Average Difference: 0.254 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.940 ppm Count: 51 Average Difference: 0.471 +/- 1.901 ppm DATA CS_STAT_INFO CB RMS: 5.547 ppm Count: 50 Average Difference: -2.076 +/- 5.197 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 49 Average Difference: -0.237 +/- 0.673 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.085 0.161 RESID 3 (K): C 176.970 176.970 176.766 0.204 RESID 3 (K): CA 57.314 57.314 58.894 -1.580 RESID 3 (K): CB 32.511 32.511 32.314 0.197 RESID 4 (C): N 117.663 117.663 114.824 2.839 RESID 4 (C): HA 4.614 4.614 4.457 0.157 RESID 4 (C): C 174.336 174.336 174.887 -0.551 RESID 4 (C): CA 57.281 57.281 59.135 -1.854 RESID 4 (C): CB 41.329 41.329 26.452 14.877 RESID 4 (C): H 8.552 8.552 8.203 0.349 RESID 5 (K): N 118.468 118.468 120.999 -2.531 RESID 5 (K): HA 5.519 5.519 4.637 0.882 RESID 5 (K): C 176.806 176.806 175.800 1.006 RESID 5 (K): CA 54.755 54.755 54.928 -0.173 RESID 5 (K): CB 34.548 34.548 31.242 3.306 RESID 5 (K): H 8.067 8.067 7.632 0.435 RESID 6 (K): N 121.028 121.028 125.337 -4.309 RESID 6 (K): HA 4.716 4.716 4.624 0.092 RESID 6 (K): C 176.149 176.149 174.309 1.840 RESID 6 (K): CA 55.267 55.267 54.937 0.330 RESID 6 (K): CB 36.779 36.779 35.861 0.918 RESID 6 (K): H 9.043 9.043 8.791 0.252 RESID 7 (V): N 128.686 128.686 123.082 5.604 RESID 7 (V): HA 3.897 3.897 4.367 -0.470 RESID 7 (V): C 175.013 175.013 175.091 -0.078 RESID 7 (V): CA 63.816 63.816 60.077 3.739 RESID 7 (V): CB 33.142 33.142 33.491 -0.349 RESID 7 (V): H 8.991 8.991 8.480 0.511 RESID 8 (Y): N 129.909 129.909 126.241 3.668 RESID 8 (Y): HA 4.371 4.371 4.892 -0.521 RESID 8 (Y): C 175.018 175.018 174.440 0.578 RESID 8 (Y): CA 55.387 55.387 56.750 -1.363 RESID 8 (Y): CB 35.820 35.820 39.557 -3.737 RESID 8 (Y): H 9.265 9.265 7.886 1.379 RESID 9 (E): N 131.262 131.262 125.037 6.225 RESID 9 (E): HA 4.111 4.111 3.838 0.273 RESID 9 (E): C 177.071 177.071 177.227 -0.156 RESID 9 (E): CA 58.159 58.159 57.422 0.737 RESID 9 (E): CB 29.088 29.088 29.887 -0.798 RESID 9 (E): H 9.217 9.217 8.679 0.538 RESID 10 (N): N 115.995 115.995 114.153 1.842 RESID 10 (N): HA 4.354 4.354 4.403 -0.049 RESID 10 (N): C 174.465 174.465 174.631 -0.166 RESID 10 (N): CA 54.501 54.501 55.195 -0.694 RESID 10 (N): CB 37.072 37.072 37.942 -0.870 RESID 10 (N): H 9.445 9.445 8.674 0.771 RESID 11 (Y): N 122.981 122.981 118.452 4.529 RESID 11 (Y): HA 4.108 4.108 4.940 -0.832 RESID 11 (Y): CA 57.395 57.395 54.593 2.802 RESID 11 (Y): CB 39.300 39.300 38.056 1.244 RESID 11 (Y): H 7.533 7.533 8.106 -0.573 RESID 12 (P): HA 4.408 4.408 4.128 0.280 RESID 12 (P): C 176.771 176.771 178.113 -1.342 RESID 12 (P): CA 62.008 62.008 61.905 0.103 RESID 12 (P): CB 30.318 30.318 32.565 -2.247 RESID 13 (V): N 124.171 124.171 119.993 4.178 RESID 13 (V): HA 3.784 3.784 3.757 0.027 RESID 13 (V): C 178.748 178.748 177.037 1.711 RESID 13 (V): CA 65.650 65.650 64.924 0.726 RESID 13 (V): CB 31.465 31.465 31.543 -0.078 RESID 13 (V): H 8.195 8.195 8.400 -0.205 RESID 14 (S): N 118.320 118.320 115.477 2.843 RESID 14 (S): HA 4.092 4.092 4.173 -0.081 RESID 14 (S): C 177.862 177.862 176.768 1.094 RESID 14 (S): CA 61.300 61.300 61.372 -0.072 RESID 14 (S): CB 61.302 61.302 62.195 -0.893 RESID 14 (S): H 8.577 8.577 8.214 0.363 RESID 15 (K): N 121.997 121.997 120.696 1.301 RESID 15 (K): HA 4.003 4.003 4.379 -0.376 RESID 15 (K): C 178.744 178.744 178.173 0.571 RESID 15 (K): CA 59.710 59.710 58.437 1.273 RESID 15 (K): CB 31.387 31.387 32.654 -1.266 RESID 15 (K): H 7.886 7.886 7.694 0.192 RESID 16 (C): N 115.824 115.824 119.889 -4.065 RESID 16 (C): HA 4.700 4.700 4.419 0.281 RESID 16 (C): C 175.843 175.843 176.315 -0.472 RESID 16 (C): CA 58.052 58.052 60.464 -2.412 RESID 16 (C): CB 40.413 40.413 25.433 14.980 RESID 16 (C): H 7.848 7.848 8.235 -0.387 RESID 17 (Q): N 115.165 115.165 117.597 -2.432 RESID 17 (Q): HA 4.152 4.152 4.069 0.083 RESID 17 (Q): C 175.310 175.310 176.488 -1.178 RESID 17 (Q): CA 56.249 56.249 57.666 -1.417 RESID 17 (Q): CB 28.656 28.656 28.793 -0.137 RESID 17 (Q): H 7.398 7.398 7.917 -0.519 RESID 18 (L): N 121.702 121.702 119.555 2.147 RESID 18 (L): HA 4.483 4.483 4.586 -0.103 RESID 18 (L): C 176.211 176.211 176.431 -0.220 RESID 18 (L): CA 53.369 53.369 53.346 0.023 RESID 18 (L): CB 42.178 42.178 42.917 -0.739 RESID 18 (L): H 7.354 7.354 8.063 -0.709 RESID 19 (A): N 128.501 128.501 128.172 0.329 RESID 19 (A): HA 4.075 4.075 3.914 0.161 RESID 19 (A): C 179.107 179.107 177.841 1.266 RESID 19 (A): CA 53.898 53.898 54.746 -0.848 RESID 19 (A): CB 17.999 17.999 18.752 -0.753 RESID 19 (A): H 8.735 8.735 8.902 -0.167 RESID 20 (N): N 116.786 116.786 114.383 2.403 RESID 20 (N): HA 4.578 4.578 4.631 -0.053 RESID 20 (N): C 174.900 174.900 177.262 -2.362 RESID 20 (N): CA 55.138 55.138 54.912 0.226 RESID 20 (N): CB 39.323 39.323 37.988 1.335 RESID 20 (N): H 9.284 9.284 7.894 1.390 RESID 21 (Q): N 123.178 123.178 121.427 1.751 RESID 21 (Q): HA 3.777 3.777 4.099 -0.322 RESID 21 (Q): C 176.327 176.327 177.411 -1.084 RESID 21 (Q): CA 59.469 59.469 58.697 0.772 RESID 21 (Q): CB 29.438 29.438 28.753 0.684 RESID 21 (Q): H 7.696 7.696 8.590 -0.894 RESID 22 (C): N 119.327 119.327 118.656 0.671 RESID 22 (C): HA 4.254 4.254 4.287 -0.033 RESID 22 (C): C 175.955 175.955 177.286 -1.331 RESID 22 (C): CA 58.392 58.392 63.188 -4.796 RESID 22 (C): CB 38.574 38.574 26.108 12.466 RESID 22 (C): H 8.495 8.495 7.870 0.625 RESID 23 (N): N 119.489 119.489 117.622 1.867 RESID 23 (N): HA 3.765 3.765 4.430 -0.665 RESID 23 (N): C 175.773 175.773 177.820 -2.047 RESID 23 (N): CA 57.865 57.865 56.254 1.611 RESID 23 (N): CB 39.261 39.261 37.369 1.892 RESID 23 (N): H 8.224 8.224 8.301 -0.077 RESID 24 (Y): N 118.459 118.459 120.912 -2.453 RESID 24 (Y): HA 3.826 3.826 4.126 -0.300 RESID 24 (Y): C 178.310 178.310 178.226 0.084 RESID 24 (Y): CA 61.740 61.740 61.994 -0.254 RESID 24 (Y): CB 38.570 38.570 38.055 0.515 RESID 24 (Y): H 8.296 8.296 7.774 0.522 RESID 25 (D): N 119.944 119.944 119.745 0.199 RESID 25 (D): HA 4.604 4.604 4.437 0.167 RESID 25 (D): C 179.719 179.719 179.122 0.597 RESID 25 (D): CA 57.604 57.604 57.317 0.287 RESID 25 (D): CB 40.384 40.384 40.232 0.152 RESID 25 (D): H 9.105 9.105 8.548 0.557 RESID 26 (C): N 120.503 120.503 119.367 1.136 RESID 26 (C): HA 4.077 4.077 4.517 -0.440 RESID 26 (C): C 177.789 177.789 177.857 -0.068 RESID 26 (C): CA 60.528 60.528 62.439 -1.911 RESID 26 (C): CB 36.640 36.640 26.551 10.089 RESID 26 (C): H 9.403 9.403 9.199 0.204 RESID 27 (K): N 119.866 119.866 120.234 -0.368 RESID 27 (K): HA 4.003 4.003 4.160 -0.157 RESID 27 (K): C 177.792 177.792 178.999 -1.207 RESID 27 (K): CA 59.710 59.710 59.311 0.399 RESID 27 (K): CB 32.202 32.202 32.567 -0.365 RESID 27 (K): H 7.652 7.652 8.367 -0.715 RESID 28 (L): N 119.921 119.921 119.609 0.312 RESID 28 (L): HA 4.021 4.021 3.925 0.096 RESID 28 (L): C 178.369 178.369 177.681 0.688 RESID 28 (L): CA 57.501 57.501 56.929 0.572 RESID 28 (L): CB 42.271 42.271 41.969 0.302 RESID 28 (L): H 8.129 8.129 8.256 -0.127 RESID 29 (D): N 117.215 117.215 117.521 -0.306 RESID 29 (D): HA 4.383 4.383 4.460 -0.077 RESID 29 (D): C 178.274 178.274 177.007 1.267 RESID 29 (D): CA 56.076 56.076 56.116 -0.040 RESID 29 (D): CB 40.360 40.360 41.173 -0.813 RESID 29 (D): H 9.053 9.053 8.396 0.657 RESID 30 (K): N 111.912 111.912 115.196 -3.284 RESID 30 (K): HA 4.445 4.445 4.431 0.014 RESID 30 (K): C 176.629 176.629 176.209 0.420 RESID 30 (K): CA 52.979 52.979 54.869 -1.890 RESID 30 (K): CB 31.678 31.678 33.641 -1.963 RESID 30 (K): H 6.601 6.601 7.604 -1.003 RESID 31 (H): N 112.584 112.584 115.522 -2.938 RESID 31 (H): HA 4.560 4.560 4.360 0.200 RESID 31 (H): C 174.202 174.202 173.854 0.348 RESID 31 (H): CA 56.134 56.134 56.795 -0.661 RESID 31 (H): CB 25.610 25.610 26.197 -0.587 RESID 31 (H): H 6.937 6.937 7.692 -0.755 RESID 32 (A): N 120.390 120.390 122.390 -2.000 RESID 32 (A): HA 4.053 4.053 4.346 -0.293 RESID 32 (A): C 175.340 175.340 177.176 -1.836 RESID 32 (A): CA 50.608 50.608 51.705 -1.097 RESID 32 (A): CB 18.912 18.912 21.230 -2.318 RESID 32 (A): H 7.639 7.639 8.070 -0.431 RESID 33 (R): N 116.855 116.855 117.125 -0.270 RESID 33 (R): HA 4.091 4.091 4.517 -0.426 RESID 33 (R): C 176.630 176.630 177.517 -0.887 RESID 33 (R): CA 57.938 57.938 58.489 -0.551 RESID 33 (R): CB 30.555 30.555 31.739 -1.184 RESID 33 (R): H 8.270 8.270 8.184 0.086 RESID 34 (S): N 109.872 109.872 112.236 -2.364 RESID 34 (S): HA 4.563 4.563 4.505 0.058 RESID 34 (S): C 173.047 173.047 173.948 -0.901 RESID 34 (S): CA 57.747 57.747 57.571 0.176 RESID 34 (S): CB 65.477 65.477 64.197 1.280 RESID 34 (S): H 8.073 8.073 7.893 0.180 RESID 35 (G): N 107.697 107.697 111.791 -4.094 RESID 35 (G): C 170.741 170.741 174.512 -3.771 RESID 35 (G): CA 46.918 46.918 46.372 0.546 RESID 35 (G): H 8.869 8.869 8.315 0.554 RESID 36 (E): N 118.971 118.971 119.385 -0.414 RESID 36 (E): HA 4.152 4.152 4.414 -0.262 RESID 36 (E): C 173.995 173.995 176.041 -2.046 RESID 36 (E): CA 55.491 55.491 55.742 -0.251 RESID 36 (E): CB 32.274 32.274 32.123 0.151 RESID 36 (E): H 8.226 8.226 7.852 0.374 RESID 37 (C): N 120.679 120.679 120.578 0.101 RESID 37 (C): HA 6.114 6.114 5.152 0.962 RESID 37 (C): C 173.692 173.692 174.362 -0.670 RESID 37 (C): CA 56.316 56.316 58.288 -1.972 RESID 37 (C): CB 45.938 45.938 28.697 17.241 RESID 37 (C): H 8.851 8.851 8.504 0.347 RESID 38 (F): N 120.484 120.484 120.123 0.361 RESID 38 (F): HA 4.675 4.675 4.729 -0.054 RESID 38 (F): C 175.480 175.480 174.451 1.029 RESID 38 (F): CA 56.738 56.738 56.773 -0.035 RESID 38 (F): CB 43.780 43.780 42.811 0.969 RESID 38 (F): H 9.072 9.072 8.434 0.638 RESID 39 (Y): N 122.666 122.666 121.777 0.889 RESID 39 (Y): HA 4.788 4.788 4.685 0.103 RESID 39 (Y): C 176.738 176.738 176.172 0.566 RESID 39 (Y): CA 58.938 58.938 59.278 -0.340 RESID 39 (Y): CB 40.260 40.260 38.717 1.543 RESID 39 (Y): H 9.002 9.002 8.755 0.247 RESID 40 (D): N 123.525 123.525 124.755 -1.230 RESID 40 (D): HA 4.688 4.688 4.880 -0.192 RESID 40 (D): C 178.719 178.719 177.189 1.530 RESID 40 (D): CA 52.230 52.230 52.543 -0.313 RESID 40 (D): CB 40.964 40.964 42.282 -1.318 RESID 40 (D): H 8.707 8.707 8.055 0.652 RESID 41 (E): N 118.054 118.054 120.583 -2.529 RESID 41 (E): HA 4.149 4.149 4.097 0.052 RESID 41 (E): C 177.487 177.487 176.900 0.587 RESID 41 (E): CA 58.920 58.920 59.164 -0.244 RESID 41 (E): CB 28.653 28.653 29.547 -0.894 RESID 41 (E): H 9.098 9.098 8.922 0.176 RESID 42 (K): N 120.287 120.287 117.257 3.030 RESID 42 (K): HA 4.371 4.371 4.395 -0.024 RESID 42 (K): C 175.319 175.319 175.874 -0.555 RESID 42 (K): CA 55.387 55.387 55.788 -0.400 RESID 42 (K): CB 31.935 31.935 31.924 0.011 RESID 42 (K): H 8.104 8.104 8.011 0.093 RESID 43 (R): N 113.150 113.150 116.046 -2.896 RESID 43 (R): HA 3.574 3.574 4.205 -0.631 RESID 43 (R): C 174.823 174.823 174.712 0.111 RESID 43 (R): CA 57.119 57.119 57.244 -0.125 RESID 43 (R): CB 25.584 25.584 28.286 -2.702 RESID 43 (R): H 8.305 8.305 7.733 0.572 RESID 44 (N): N 118.284 118.284 115.986 2.298 RESID 44 (N): HA 4.954 4.954 4.765 0.189 RESID 44 (N): C 174.806 174.806 174.500 0.306 RESID 44 (N): CA 52.653 52.653 51.861 0.792 RESID 44 (N): CB 39.081 39.081 39.625 -0.544 RESID 44 (N): H 8.771 8.771 7.877 0.894 RESID 45 (L): N 126.852 126.852 122.857 3.995 RESID 45 (L): HA 4.040 4.040 4.097 -0.057 RESID 45 (L): C 175.554 175.554 176.121 -0.567 RESID 45 (L): CA 55.030 55.030 54.857 0.173 RESID 45 (L): CB 42.855 42.855 41.373 1.482 RESID 45 (L): H 8.740 8.740 8.427 0.313 RESID 46 (Q): N 120.892 120.892 121.034 -0.142 RESID 46 (Q): HA 4.640 4.640 4.480 0.160 RESID 46 (Q): C 174.603 174.603 175.003 -0.400 RESID 46 (Q): CA 53.797 53.797 53.495 0.302 RESID 46 (Q): CB 32.400 32.400 30.653 1.747 RESID 46 (Q): H 8.462 8.462 8.043 0.419 RESID 47 (C): N 122.189 122.189 124.710 -2.521 RESID 47 (C): HA 4.754 4.754 4.258 0.496 RESID 47 (C): C 171.892 171.892 174.622 -2.730 RESID 47 (C): CA 55.011 55.011 59.910 -4.899 RESID 47 (C): CB 38.063 38.063 25.486 12.577 RESID 47 (C): H 9.292 9.292 8.903 0.389 RESID 48 (I): N 129.091 129.091 126.356 2.735 RESID 48 (I): HA 4.270 4.270 4.710 -0.440 RESID 48 (I): C 175.922 175.922 175.412 0.510 RESID 48 (I): CA 60.331 60.331 60.255 0.076 RESID 48 (I): CB 37.963 37.963 39.605 -1.642 RESID 48 (I): H 8.724 8.724 9.076 -0.352 RESID 49 (C): N 126.727 126.727 128.534 -1.807 RESID 49 (C): HA 5.228 5.228 4.299 0.929 RESID 49 (C): C 172.511 172.511 173.484 -0.973 RESID 49 (C): CA 51.590 51.590 59.372 -7.782 RESID 49 (C): CB 35.534 35.534 26.712 8.822 RESID 49 (C): H 8.457 8.457 8.901 -0.444 RESID 50 (D): N 122.574 122.574 125.588 -3.014 RESID 50 (D): HA 5.510 5.510 4.832 0.678 RESID 50 (D): C 176.217 176.217 175.583 0.634 RESID 50 (D): CA 52.083 52.083 52.117 -0.034 RESID 50 (D): CB 42.870 42.870 41.496 1.374 RESID 50 (D): H 8.896 8.896 8.593 0.303 RESID 51 (Y): N 125.641 125.641 123.921 1.720 RESID 51 (Y): HA 4.116 4.116 4.620 -0.504 RESID 51 (Y): C 175.491 175.491 174.535 0.956 RESID 51 (Y): CA 59.295 59.295 58.017 1.278 RESID 51 (Y): CB 38.540 38.540 36.625 1.915 RESID 51 (Y): H 9.819 9.819 7.655 2.164 RESID 52 (C): N 121.040 121.040 117.332 3.708 RESID 52 (C): HA 4.372 4.372 4.534 -0.162 RESID 52 (C): C 173.129 173.129 173.711 -0.582 RESID 52 (C): CA 55.025 55.025 58.279 -3.254 RESID 52 (C): CB 44.241 44.241 30.677 13.564 RESID 52 (C): H 9.700 9.700 7.474 2.226 RESID 53 (E): N 121.628 121.628 122.263 -0.635 RESID 53 (E): HA 4.265 4.265 4.627 -0.362 RESID 53 (E): C 174.253 174.253 175.632 -1.379 RESID 53 (E): CA 55.200 55.200 55.995 -0.795 RESID 53 (E): CB 31.198 31.198 28.234 2.964 RESID 53 (E): H 8.466 8.466 8.679 -0.213 N HA C CA CB H RESID 4 (C): 2.839 0.157 -0.551 -1.854 14.877 0.349 RESID 5 (K): -2.531 0.882 1.006 -0.173 3.306 0.435 RESID 6 (K): -4.309 0.092 1.840 0.330 0.918 0.252 RESID 7 (V): 5.604 -0.470 -0.078 3.739 -0.349 0.511 RESID 8 (Y): 3.668 -0.521 0.578 -1.363 -3.737 1.379 RESID 9 (E): 6.225 0.273 -0.156 0.737 -0.798 0.538 RESID 10 (N): 1.842 -0.049 -0.166 -0.694 -0.870 0.771 RESID 11 (Y): 4.529 -0.832 ----- 2.802 1.244 -0.573 RESID 12 (P): ----- 0.280 -1.342 0.103 -2.247 ----- RESID 13 (V): 4.178 0.027 1.711 0.726 -0.078 -0.205 RESID 14 (S): 2.843 -0.081 1.094 -0.072 -0.893 0.363 RESID 15 (K): 1.301 -0.376 0.571 1.273 -1.266 0.192 RESID 16 (C): -4.065 0.281 -0.472 -2.412 14.980 -0.387 RESID 17 (Q): -2.432 0.083 -1.178 -1.417 -0.137 -0.519 RESID 18 (L): 2.147 -0.103 -0.220 0.023 -0.739 -0.709 RESID 19 (A): 0.329 0.161 1.266 -0.848 -0.753 -0.167 RESID 20 (N): 2.403 -0.053 -2.362 0.226 1.335 1.390 RESID 21 (Q): 1.751 -0.322 -1.084 0.772 0.684 -0.894 RESID 22 (C): 0.671 -0.033 -1.331 -4.796 12.466 0.625 RESID 23 (N): 1.867 -0.665 -2.047 1.611 1.892 -0.077 RESID 24 (Y): -2.453 -0.300 0.084 -0.254 0.515 0.522 RESID 25 (D): 0.199 0.167 0.597 0.287 0.152 0.557 RESID 26 (C): 1.136 -0.440 -0.068 -1.911 10.089 0.204 RESID 27 (K): -0.368 -0.157 -1.207 0.399 -0.365 -0.715 RESID 28 (L): 0.312 0.096 0.688 0.572 0.302 -0.127 RESID 29 (D): -0.306 -0.077 1.267 -0.040 -0.813 0.657 RESID 30 (K): -3.284 0.014 0.420 -1.890 -1.963 -1.003 RESID 31 (H): -2.938 0.200 0.348 -0.661 -0.587 -0.755 RESID 32 (A): -2.000 -0.293 -1.836 -1.097 -2.318 -0.431 RESID 33 (R): -0.270 -0.426 -0.887 -0.551 -1.184 0.086 RESID 34 (S): -2.364 0.058 -0.901 0.176 1.280 0.180 RESID 35 (G): -4.094 ----- -3.771 0.546 ----- 0.554 RESID 36 (E): -0.414 -0.262 -2.046 -0.251 0.151 0.374 RESID 37 (C): 0.101 0.962 -0.670 -1.972 17.241 0.347 RESID 38 (F): 0.361 -0.054 1.029 -0.035 0.969 0.638 RESID 39 (Y): 0.889 0.103 0.566 -0.340 1.543 0.247 RESID 40 (D): -1.230 -0.192 1.530 -0.313 -1.318 0.652 RESID 41 (E): -2.529 0.052 0.587 -0.244 -0.894 0.176 RESID 42 (K): 3.030 -0.024 -0.555 -0.400 0.011 0.093 RESID 43 (R): -2.896 -0.631 0.111 -0.125 -2.702 0.572 RESID 44 (N): 2.298 0.189 0.306 0.792 -0.544 0.894 RESID 45 (L): 3.995 -0.057 -0.567 0.173 1.482 0.313 RESID 46 (Q): -0.142 0.160 -0.400 0.302 1.747 0.419 RESID 47 (C): -2.521 0.496 -2.730 -4.899 12.577 0.389 RESID 48 (I): 2.735 -0.440 0.510 0.076 -1.642 -0.352 RESID 49 (C): -1.807 0.929 -0.973 -7.782 8.822 -0.444 RESID 50 (D): -3.014 0.678 0.634 -0.034 1.374 0.303 RESID 51 (Y): 1.720 -0.504 0.956 1.278 1.915 2.164 RESID 52 (C): 3.708 -0.162 -0.582 -3.254 13.564 2.226 RESID 53 (E): -0.635 -0.362 -1.379 -0.795 2.964 -0.213 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 49 Average Difference: -0.328 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 52 Average Difference: 0.000 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 50 Average Difference: 0.233 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.881 ppm Count: 51 Average Difference: 0.492 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 5.501 ppm Count: 50 Average Difference: -2.048 +/- 5.157 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 49 Average Difference: -0.241 +/- 0.673 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.180 0.066 RESID 3 (K): C 176.970 176.970 178.243 -1.273 RESID 3 (K): CA 57.314 57.314 57.148 0.166 RESID 3 (K): CB 32.511 32.511 32.754 -0.243 RESID 4 (C): N 117.663 117.663 116.964 0.699 RESID 4 (C): HA 4.614 4.614 4.485 0.129 RESID 4 (C): C 174.336 174.336 175.349 -1.013 RESID 4 (C): CA 57.281 57.281 60.067 -2.786 RESID 4 (C): CB 41.329 41.329 26.839 14.490 RESID 4 (C): H 8.552 8.552 8.458 0.094 RESID 5 (K): N 118.468 118.468 121.245 -2.777 RESID 5 (K): HA 5.519 5.519 4.582 0.937 RESID 5 (K): C 176.806 176.806 175.818 0.988 RESID 5 (K): CA 54.755 54.755 55.760 -1.005 RESID 5 (K): CB 34.548 34.548 31.061 3.486 RESID 5 (K): H 8.067 8.067 7.966 0.101 RESID 6 (K): N 121.028 121.028 124.920 -3.892 RESID 6 (K): HA 4.716 4.716 4.663 0.053 RESID 6 (K): C 176.149 176.149 174.511 1.638 RESID 6 (K): CA 55.267 55.267 54.979 0.288 RESID 6 (K): CB 36.779 36.779 36.175 0.604 RESID 6 (K): H 9.043 9.043 8.821 0.222 RESID 7 (V): N 128.686 128.686 122.995 5.691 RESID 7 (V): HA 3.897 3.897 4.333 -0.436 RESID 7 (V): C 175.013 175.013 174.844 0.169 RESID 7 (V): CA 63.816 63.816 60.373 3.443 RESID 7 (V): CB 33.142 33.142 33.457 -0.315 RESID 7 (V): H 8.991 8.991 8.541 0.450 RESID 8 (Y): N 129.909 129.909 125.574 4.335 RESID 8 (Y): HA 4.371 4.371 4.900 -0.529 RESID 8 (Y): C 175.018 175.018 174.468 0.550 RESID 8 (Y): CA 55.387 55.387 56.767 -1.380 RESID 8 (Y): CB 35.820 35.820 39.523 -3.703 RESID 8 (Y): H 9.265 9.265 7.930 1.335 RESID 9 (E): N 131.262 131.262 125.056 6.206 RESID 9 (E): HA 4.111 4.111 3.808 0.303 RESID 9 (E): C 177.071 177.071 177.190 -0.119 RESID 9 (E): CA 58.159 58.159 57.443 0.716 RESID 9 (E): CB 29.088 29.088 29.878 -0.791 RESID 9 (E): H 9.217 9.217 8.665 0.552 RESID 10 (N): N 115.995 115.995 115.494 0.501 RESID 10 (N): HA 4.354 4.354 4.465 -0.111 RESID 10 (N): C 174.465 174.465 174.609 -0.144 RESID 10 (N): CA 54.501 54.501 55.345 -0.844 RESID 10 (N): CB 37.072 37.072 37.683 -0.611 RESID 10 (N): H 9.445 9.445 8.515 0.930 RESID 11 (Y): N 122.981 122.981 118.926 4.055 RESID 11 (Y): HA 4.108 4.108 5.014 -0.906 RESID 11 (Y): CA 57.395 57.395 54.356 3.039 RESID 11 (Y): CB 39.300 39.300 38.328 0.972 RESID 11 (Y): H 7.533 7.533 8.035 -0.502 RESID 12 (P): HA 4.408 4.408 4.202 0.206 RESID 12 (P): C 176.771 176.771 177.740 -0.969 RESID 12 (P): CA 62.008 62.008 61.987 0.021 RESID 12 (P): CB 30.318 30.318 32.435 -2.117 RESID 13 (V): N 124.171 124.171 116.836 7.335 RESID 13 (V): HA 3.784 3.784 3.857 -0.073 RESID 13 (V): C 178.748 178.748 177.799 0.949 RESID 13 (V): CA 65.650 65.650 64.999 0.651 RESID 13 (V): CB 31.465 31.465 31.716 -0.251 RESID 13 (V): H 8.195 8.195 8.257 -0.062 RESID 14 (S): N 118.320 118.320 115.856 2.464 RESID 14 (S): HA 4.092 4.092 4.139 -0.047 RESID 14 (S): C 177.862 177.862 176.477 1.385 RESID 14 (S): CA 61.300 61.300 61.701 -0.401 RESID 14 (S): CB 61.302 61.302 62.973 -1.671 RESID 14 (S): H 8.577 8.577 8.184 0.393 RESID 15 (K): N 121.997 121.997 119.353 2.644 RESID 15 (K): HA 4.003 4.003 4.299 -0.296 RESID 15 (K): C 178.744 178.744 177.828 0.916 RESID 15 (K): CA 59.710 59.710 58.600 1.110 RESID 15 (K): CB 31.387 31.387 32.684 -1.297 RESID 15 (K): H 7.886 7.886 7.685 0.201 RESID 16 (C): N 115.824 115.824 119.812 -3.988 RESID 16 (C): HA 4.700 4.700 4.417 0.283 RESID 16 (C): C 175.843 175.843 176.283 -0.440 RESID 16 (C): CA 58.052 58.052 60.543 -2.491 RESID 16 (C): CB 40.413 40.413 25.439 14.974 RESID 16 (C): H 7.848 7.848 8.254 -0.406 RESID 17 (Q): N 115.165 115.165 117.500 -2.335 RESID 17 (Q): HA 4.152 4.152 4.083 0.069 RESID 17 (Q): C 175.310 175.310 176.473 -1.163 RESID 17 (Q): CA 56.249 56.249 57.638 -1.389 RESID 17 (Q): CB 28.656 28.656 28.854 -0.198 RESID 17 (Q): H 7.398 7.398 7.934 -0.536 RESID 18 (L): N 121.702 121.702 119.548 2.154 RESID 18 (L): HA 4.483 4.483 4.582 -0.099 RESID 18 (L): C 176.211 176.211 176.417 -0.206 RESID 18 (L): CA 53.369 53.369 53.393 -0.024 RESID 18 (L): CB 42.178 42.178 43.016 -0.838 RESID 18 (L): H 7.354 7.354 8.132 -0.778 RESID 19 (A): N 128.501 128.501 128.110 0.391 RESID 19 (A): HA 4.075 4.075 3.905 0.170 RESID 19 (A): C 179.107 179.107 177.830 1.277 RESID 19 (A): CA 53.898 53.898 54.712 -0.814 RESID 19 (A): CB 17.999 17.999 18.749 -0.750 RESID 19 (A): H 8.735 8.735 8.879 -0.144 RESID 20 (N): N 116.786 116.786 113.288 3.498 RESID 20 (N): HA 4.578 4.578 4.573 0.005 RESID 20 (N): C 174.900 174.900 176.570 -1.670 RESID 20 (N): CA 55.138 55.138 54.604 0.534 RESID 20 (N): CB 39.323 39.323 37.887 1.436 RESID 20 (N): H 9.284 9.284 8.099 1.185 RESID 21 (Q): N 123.178 123.178 121.424 1.754 RESID 21 (Q): HA 3.777 3.777 4.089 -0.312 RESID 21 (Q): C 176.327 176.327 177.371 -1.044 RESID 21 (Q): CA 59.469 59.469 58.670 0.799 RESID 21 (Q): CB 29.438 29.438 28.745 0.693 RESID 21 (Q): H 7.696 7.696 8.561 -0.865 RESID 22 (C): N 119.327 119.327 118.606 0.721 RESID 22 (C): HA 4.254 4.254 4.284 -0.030 RESID 22 (C): C 175.955 175.955 177.281 -1.326 RESID 22 (C): CA 58.392 58.392 63.160 -4.768 RESID 22 (C): CB 38.574 38.574 26.109 12.465 RESID 22 (C): H 8.495 8.495 7.864 0.631 RESID 23 (N): N 119.489 119.489 117.609 1.880 RESID 23 (N): HA 3.765 3.765 4.427 -0.662 RESID 23 (N): C 175.773 175.773 177.796 -2.023 RESID 23 (N): CA 57.865 57.865 56.247 1.618 RESID 23 (N): CB 39.261 39.261 37.338 1.923 RESID 23 (N): H 8.224 8.224 8.294 -0.070 RESID 24 (Y): N 118.459 118.459 120.990 -2.531 RESID 24 (Y): HA 3.826 3.826 4.118 -0.292 RESID 24 (Y): C 178.310 178.310 178.234 0.076 RESID 24 (Y): CA 61.740 61.740 62.005 -0.265 RESID 24 (Y): CB 38.570 38.570 38.042 0.528 RESID 24 (Y): H 8.296 8.296 7.779 0.517 RESID 25 (D): N 119.944 119.944 119.596 0.348 RESID 25 (D): HA 4.604 4.604 4.423 0.181 RESID 25 (D): C 179.719 179.719 179.127 0.592 RESID 25 (D): CA 57.604 57.604 57.307 0.297 RESID 25 (D): CB 40.384 40.384 40.199 0.185 RESID 25 (D): H 9.105 9.105 8.463 0.642 RESID 26 (C): N 120.503 120.503 119.474 1.029 RESID 26 (C): HA 4.077 4.077 4.511 -0.434 RESID 26 (C): C 177.789 177.789 177.930 -0.141 RESID 26 (C): CA 60.528 60.528 62.499 -1.972 RESID 26 (C): CB 36.640 36.640 26.606 10.034 RESID 26 (C): H 9.403 9.403 9.200 0.203 RESID 27 (K): N 119.866 119.866 120.184 -0.318 RESID 27 (K): HA 4.003 4.003 4.176 -0.173 RESID 27 (K): C 177.792 177.792 179.030 -1.238 RESID 27 (K): CA 59.710 59.710 59.318 0.392 RESID 27 (K): CB 32.202 32.202 32.554 -0.352 RESID 27 (K): H 7.652 7.652 8.453 -0.801 RESID 28 (L): N 119.921 119.921 119.568 0.353 RESID 28 (L): HA 4.021 4.021 3.941 0.080 RESID 28 (L): C 178.369 178.369 177.646 0.723 RESID 28 (L): CA 57.501 57.501 56.921 0.580 RESID 28 (L): CB 42.271 42.271 41.988 0.283 RESID 28 (L): H 8.129 8.129 8.296 -0.167 RESID 29 (D): N 117.215 117.215 117.550 -0.335 RESID 29 (D): HA 4.383 4.383 4.470 -0.087 RESID 29 (D): C 178.274 178.274 176.977 1.297 RESID 29 (D): CA 56.076 56.076 56.051 0.025 RESID 29 (D): CB 40.360 40.360 41.230 -0.870 RESID 29 (D): H 9.053 9.053 8.384 0.669 RESID 30 (K): N 111.912 111.912 115.294 -3.382 RESID 30 (K): HA 4.445 4.445 4.429 0.016 RESID 30 (K): C 176.629 176.629 176.307 0.322 RESID 30 (K): CA 52.979 52.979 54.890 -1.911 RESID 30 (K): CB 31.678 31.678 33.524 -1.846 RESID 30 (K): H 6.601 6.601 7.576 -0.975 RESID 31 (H): N 112.584 112.584 115.282 -2.698 RESID 31 (H): HA 4.560 4.560 4.385 0.175 RESID 31 (H): C 174.202 174.202 173.903 0.299 RESID 31 (H): CA 56.134 56.134 56.801 -0.667 RESID 31 (H): CB 25.610 25.610 26.163 -0.553 RESID 31 (H): H 6.937 6.937 7.709 -0.772 RESID 32 (A): N 120.390 120.390 121.719 -1.329 RESID 32 (A): HA 4.053 4.053 4.328 -0.275 RESID 32 (A): C 175.340 175.340 176.663 -1.323 RESID 32 (A): CA 50.608 50.608 51.764 -1.156 RESID 32 (A): CB 18.912 18.912 21.314 -2.402 RESID 32 (A): H 7.639 7.639 8.066 -0.427 RESID 33 (R): N 116.855 116.855 117.306 -0.451 RESID 33 (R): HA 4.091 4.091 4.609 -0.518 RESID 33 (R): C 176.630 176.630 178.124 -1.494 RESID 33 (R): CA 57.938 57.938 58.535 -0.597 RESID 33 (R): CB 30.555 30.555 31.651 -1.096 RESID 33 (R): H 8.270 8.270 8.283 -0.013 RESID 34 (S): N 109.872 109.872 112.883 -3.011 RESID 34 (S): HA 4.563 4.563 4.542 0.021 RESID 34 (S): C 173.047 173.047 173.738 -0.691 RESID 34 (S): CA 57.747 57.747 56.998 0.749 RESID 34 (S): CB 65.477 65.477 64.446 1.031 RESID 34 (S): H 8.073 8.073 8.113 -0.040 RESID 35 (G): N 107.697 107.697 111.406 -3.709 RESID 35 (G): C 170.741 170.741 174.491 -3.750 RESID 35 (G): CA 46.918 46.918 46.381 0.537 RESID 35 (G): H 8.869 8.869 8.273 0.596 RESID 36 (E): N 118.971 118.971 119.569 -0.598 RESID 36 (E): HA 4.152 4.152 4.406 -0.254 RESID 36 (E): C 173.995 173.995 176.237 -2.242 RESID 36 (E): CA 55.491 55.491 55.471 0.020 RESID 36 (E): CB 32.274 32.274 32.046 0.228 RESID 36 (E): H 8.226 8.226 7.803 0.423 RESID 37 (C): N 120.679 120.679 121.053 -0.374 RESID 37 (C): HA 6.114 6.114 4.909 1.205 RESID 37 (C): C 173.692 173.692 174.577 -0.885 RESID 37 (C): CA 56.316 56.316 59.036 -2.720 RESID 37 (C): CB 45.938 45.938 28.149 17.789 RESID 37 (C): H 8.851 8.851 8.597 0.254 RESID 38 (F): N 120.484 120.484 119.625 0.859 RESID 38 (F): HA 4.675 4.675 4.717 -0.042 RESID 38 (F): C 175.480 175.480 173.928 1.552 RESID 38 (F): CA 56.738 56.738 56.494 0.244 RESID 38 (F): CB 43.780 43.780 42.936 0.844 RESID 38 (F): H 9.072 9.072 8.430 0.642 RESID 39 (Y): N 122.666 122.666 119.367 3.299 RESID 39 (Y): HA 4.788 4.788 5.035 -0.247 RESID 39 (Y): C 176.738 176.738 176.081 0.657 RESID 39 (Y): CA 58.938 58.938 58.089 0.849 RESID 39 (Y): CB 40.260 40.260 39.470 0.790 RESID 39 (Y): H 9.002 9.002 8.704 0.298 RESID 40 (D): N 123.525 123.525 124.283 -0.758 RESID 40 (D): HA 4.688 4.688 4.842 -0.154 RESID 40 (D): C 178.719 178.719 177.353 1.366 RESID 40 (D): CA 52.230 52.230 52.476 -0.246 RESID 40 (D): CB 40.964 40.964 42.142 -1.178 RESID 40 (D): H 8.707 8.707 7.993 0.714 RESID 41 (E): N 118.054 118.054 120.303 -2.249 RESID 41 (E): HA 4.149 4.149 4.177 -0.028 RESID 41 (E): C 177.487 177.487 176.773 0.714 RESID 41 (E): CA 58.920 58.920 59.263 -0.343 RESID 41 (E): CB 28.653 28.653 29.650 -0.997 RESID 41 (E): H 9.098 9.098 8.933 0.165 RESID 42 (K): N 120.287 120.287 117.083 3.204 RESID 42 (K): HA 4.371 4.371 4.445 -0.074 RESID 42 (K): C 175.319 175.319 175.672 -0.353 RESID 42 (K): CA 55.387 55.387 55.617 -0.230 RESID 42 (K): CB 31.935 31.935 32.036 -0.101 RESID 42 (K): H 8.104 8.104 7.940 0.164 RESID 43 (R): N 113.150 113.150 116.179 -3.029 RESID 43 (R): HA 3.574 3.574 4.196 -0.622 RESID 43 (R): C 174.823 174.823 174.772 0.051 RESID 43 (R): CA 57.119 57.119 57.111 0.008 RESID 43 (R): CB 25.584 25.584 28.025 -2.441 RESID 43 (R): H 8.305 8.305 7.734 0.571 RESID 44 (N): N 118.284 118.284 116.049 2.235 RESID 44 (N): HA 4.954 4.954 4.742 0.212 RESID 44 (N): C 174.806 174.806 174.910 -0.104 RESID 44 (N): CA 52.653 52.653 52.129 0.524 RESID 44 (N): CB 39.081 39.081 39.399 -0.318 RESID 44 (N): H 8.771 8.771 7.878 0.892 RESID 45 (L): N 126.852 126.852 123.685 3.167 RESID 45 (L): HA 4.040 4.040 4.351 -0.311 RESID 45 (L): C 175.554 175.554 176.234 -0.680 RESID 45 (L): CA 55.030 55.030 54.466 0.564 RESID 45 (L): CB 42.855 42.855 40.822 2.033 RESID 45 (L): H 8.740 8.740 8.480 0.260 RESID 46 (Q): N 120.892 120.892 121.415 -0.523 RESID 46 (Q): HA 4.640 4.640 4.483 0.157 RESID 46 (Q): C 174.603 174.603 175.146 -0.543 RESID 46 (Q): CA 53.797 53.797 53.449 0.348 RESID 46 (Q): CB 32.400 32.400 30.418 1.982 RESID 46 (Q): H 8.462 8.462 8.383 0.079 RESID 47 (C): N 122.189 122.189 124.487 -2.298 RESID 47 (C): HA 4.754 4.754 4.262 0.492 RESID 47 (C): C 171.892 171.892 174.463 -2.571 RESID 47 (C): CA 55.011 55.011 59.946 -4.935 RESID 47 (C): CB 38.063 38.063 25.389 12.674 RESID 47 (C): H 9.292 9.292 8.914 0.378 RESID 48 (I): N 129.091 129.091 126.409 2.682 RESID 48 (I): HA 4.270 4.270 4.688 -0.418 RESID 48 (I): C 175.922 175.922 175.407 0.515 RESID 48 (I): CA 60.331 60.331 60.230 0.101 RESID 48 (I): CB 37.963 37.963 39.600 -1.637 RESID 48 (I): H 8.724 8.724 8.925 -0.201 RESID 49 (C): N 126.727 126.727 128.559 -1.832 RESID 49 (C): HA 5.228 5.228 4.327 0.901 RESID 49 (C): C 172.511 172.511 173.521 -1.010 RESID 49 (C): CA 51.590 51.590 59.375 -7.785 RESID 49 (C): CB 35.534 35.534 26.793 8.741 RESID 49 (C): H 8.457 8.457 8.828 -0.371 RESID 50 (D): N 122.574 122.574 125.403 -2.829 RESID 50 (D): HA 5.510 5.510 4.792 0.718 RESID 50 (D): C 176.217 176.217 175.349 0.868 RESID 50 (D): CA 52.083 52.083 52.678 -0.595 RESID 50 (D): CB 42.870 42.870 42.080 0.791 RESID 50 (D): H 8.896 8.896 8.617 0.279 RESID 51 (Y): N 125.641 125.641 123.443 2.198 RESID 51 (Y): HA 4.116 4.116 4.741 -0.625 RESID 51 (Y): C 175.491 175.491 174.614 0.877 RESID 51 (Y): CA 59.295 59.295 57.574 1.721 RESID 51 (Y): CB 38.540 38.540 36.808 1.732 RESID 51 (Y): H 9.819 9.819 7.727 2.092 RESID 52 (C): N 121.040 121.040 117.888 3.152 RESID 52 (C): HA 4.372 4.372 4.544 -0.172 RESID 52 (C): C 173.129 173.129 173.756 -0.627 RESID 52 (C): CA 55.025 55.025 58.576 -3.551 RESID 52 (C): CB 44.241 44.241 30.739 13.502 RESID 52 (C): H 9.700 9.700 7.711 1.989 RESID 53 (E): N 121.628 121.628 121.712 -0.084 RESID 53 (E): HA 4.265 4.265 4.327 -0.062 RESID 53 (E): C 174.253 174.253 175.916 -1.663 RESID 53 (E): CA 55.200 55.200 55.907 -0.707 RESID 53 (E): CB 31.198 31.198 27.766 3.432 RESID 53 (E): H 8.466 8.466 8.662 -0.196 N HA C CA CB H RESID 4 (C): 0.699 0.129 -1.013 -2.786 14.490 0.094 RESID 5 (K): -2.777 0.937 0.988 -1.005 3.486 0.101 RESID 6 (K): -3.892 0.053 1.638 0.288 0.604 0.222 RESID 7 (V): 5.691 -0.436 0.169 3.443 -0.315 0.450 RESID 8 (Y): 4.335 -0.529 0.550 -1.380 -3.703 1.335 RESID 9 (E): 6.206 0.303 -0.119 0.716 -0.791 0.552 RESID 10 (N): 0.501 -0.111 -0.144 -0.844 -0.611 0.930 RESID 11 (Y): 4.055 -0.906 ----- 3.039 0.972 -0.502 RESID 12 (P): ----- 0.206 -0.969 0.021 -2.117 ----- RESID 13 (V): 7.335 -0.073 0.949 0.651 -0.251 -0.062 RESID 14 (S): 2.464 -0.047 1.385 -0.401 -1.671 0.393 RESID 15 (K): 2.644 -0.296 0.916 1.110 -1.297 0.201 RESID 16 (C): -3.988 0.283 -0.440 -2.491 14.974 -0.406 RESID 17 (Q): -2.335 0.069 -1.163 -1.389 -0.198 -0.536 RESID 18 (L): 2.154 -0.099 -0.206 -0.024 -0.838 -0.778 RESID 19 (A): 0.391 0.170 1.277 -0.814 -0.750 -0.144 RESID 20 (N): 3.498 0.005 -1.670 0.534 1.436 1.185 RESID 21 (Q): 1.754 -0.312 -1.044 0.799 0.693 -0.865 RESID 22 (C): 0.721 -0.030 -1.326 -4.768 12.465 0.631 RESID 23 (N): 1.880 -0.662 -2.023 1.618 1.923 -0.070 RESID 24 (Y): -2.531 -0.292 0.076 -0.265 0.528 0.517 RESID 25 (D): 0.348 0.181 0.592 0.297 0.185 0.642 RESID 26 (C): 1.029 -0.434 -0.141 -1.972 10.034 0.203 RESID 27 (K): -0.318 -0.173 -1.238 0.392 -0.352 -0.801 RESID 28 (L): 0.353 0.080 0.723 0.580 0.283 -0.167 RESID 29 (D): -0.335 -0.087 1.297 0.025 -0.870 0.669 RESID 30 (K): -3.382 0.016 0.322 -1.911 -1.846 -0.975 RESID 31 (H): -2.698 0.175 0.299 -0.667 -0.553 -0.772 RESID 32 (A): -1.329 -0.275 -1.323 -1.156 -2.402 -0.427 RESID 33 (R): -0.451 -0.518 -1.494 -0.597 -1.096 -0.013 RESID 34 (S): -3.011 0.021 -0.691 0.749 1.031 -0.040 RESID 35 (G): -3.709 ----- -3.750 0.537 ----- 0.596 RESID 36 (E): -0.598 -0.254 -2.242 0.020 0.228 0.423 RESID 37 (C): -0.374 1.205 -0.885 -2.720 17.789 0.254 RESID 38 (F): 0.859 -0.042 1.552 0.244 0.844 0.642 RESID 39 (Y): 3.299 -0.247 0.657 0.849 0.790 0.298 RESID 40 (D): -0.758 -0.154 1.366 -0.246 -1.178 0.714 RESID 41 (E): -2.249 -0.028 0.714 -0.343 -0.997 0.165 RESID 42 (K): 3.204 -0.074 -0.353 -0.230 -0.101 0.164 RESID 43 (R): -3.029 -0.622 0.051 0.008 -2.441 0.571 RESID 44 (N): 2.235 0.212 -0.104 0.524 -0.318 0.892 RESID 45 (L): 3.167 -0.311 -0.680 0.564 2.033 0.260 RESID 46 (Q): -0.523 0.157 -0.543 0.348 1.982 0.079 RESID 47 (C): -2.298 0.492 -2.571 -4.935 12.674 0.378 RESID 48 (I): 2.682 -0.418 0.515 0.101 -1.637 -0.201 RESID 49 (C): -1.832 0.901 -1.010 -7.785 8.741 -0.371 RESID 50 (D): -2.829 0.718 0.868 -0.595 0.791 0.279 RESID 51 (Y): 2.198 -0.625 0.877 1.721 1.732 2.092 RESID 52 (C): 3.152 -0.172 -0.627 -3.551 13.502 1.989 RESID 53 (E): -0.084 -0.062 -1.663 -0.707 3.432 -0.196 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 49 Average Difference: -0.439 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 52 Average Difference: 0.010 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 50 Average Difference: 0.258 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.939 ppm Count: 51 Average Difference: 0.475 +/- 1.898 ppm DATA CS_STAT_INFO CB RMS: 5.513 ppm Count: 50 Average Difference: -2.021 +/- 5.182 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 49 Average Difference: -0.216 +/- 0.649 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.031 0.215 RESID 3 (K): C 176.970 176.970 177.794 -0.824 RESID 3 (K): CA 57.314 57.314 59.337 -2.023 RESID 3 (K): CB 32.511 32.511 32.488 0.023 RESID 4 (C): N 117.663 117.663 114.239 3.424 RESID 4 (C): HA 4.614 4.614 4.434 0.180 RESID 4 (C): C 174.336 174.336 175.526 -1.190 RESID 4 (C): CA 57.281 57.281 59.103 -1.822 RESID 4 (C): CB 41.329 41.329 25.901 15.428 RESID 4 (C): H 8.552 8.552 8.374 0.178 RESID 5 (K): N 118.468 118.468 120.909 -2.441 RESID 5 (K): HA 5.519 5.519 4.481 1.038 RESID 5 (K): C 176.806 176.806 175.743 1.063 RESID 5 (K): CA 54.755 54.755 55.172 -0.417 RESID 5 (K): CB 34.548 34.548 31.152 3.396 RESID 5 (K): H 8.067 8.067 7.594 0.473 RESID 6 (K): N 121.028 121.028 124.878 -3.850 RESID 6 (K): HA 4.716 4.716 4.664 0.052 RESID 6 (K): C 176.149 176.149 174.442 1.707 RESID 6 (K): CA 55.267 55.267 55.001 0.266 RESID 6 (K): CB 36.779 36.779 36.153 0.626 RESID 6 (K): H 9.043 9.043 8.554 0.489 RESID 7 (V): N 128.686 128.686 122.964 5.722 RESID 7 (V): HA 3.897 3.897 4.371 -0.474 RESID 7 (V): C 175.013 175.013 174.830 0.183 RESID 7 (V): CA 63.816 63.816 60.320 3.496 RESID 7 (V): CB 33.142 33.142 33.512 -0.370 RESID 7 (V): H 8.991 8.991 8.545 0.446 RESID 8 (Y): N 129.909 129.909 125.416 4.493 RESID 8 (Y): HA 4.371 4.371 4.867 -0.496 RESID 8 (Y): C 175.018 175.018 174.602 0.416 RESID 8 (Y): CA 55.387 55.387 56.808 -1.421 RESID 8 (Y): CB 35.820 35.820 40.101 -4.281 RESID 8 (Y): H 9.265 9.265 7.957 1.308 RESID 9 (E): N 131.262 131.262 125.063 6.199 RESID 9 (E): HA 4.111 4.111 3.815 0.296 RESID 9 (E): C 177.071 177.071 177.141 -0.070 RESID 9 (E): CA 58.159 58.159 57.500 0.659 RESID 9 (E): CB 29.088 29.088 29.851 -0.763 RESID 9 (E): H 9.217 9.217 8.670 0.547 RESID 10 (N): N 115.995 115.995 115.484 0.511 RESID 10 (N): HA 4.354 4.354 4.445 -0.091 RESID 10 (N): C 174.465 174.465 174.546 -0.081 RESID 10 (N): CA 54.501 54.501 55.300 -0.799 RESID 10 (N): CB 37.072 37.072 37.702 -0.630 RESID 10 (N): H 9.445 9.445 8.461 0.984 RESID 11 (Y): N 122.981 122.981 118.367 4.614 RESID 11 (Y): HA 4.108 4.108 5.015 -0.907 RESID 11 (Y): CA 57.395 57.395 54.228 3.167 RESID 11 (Y): CB 39.300 39.300 38.180 1.120 RESID 11 (Y): H 7.533 7.533 7.785 -0.252 RESID 12 (P): HA 4.408 4.408 4.178 0.230 RESID 12 (P): C 176.771 176.771 177.853 -1.082 RESID 12 (P): CA 62.008 62.008 62.014 -0.006 RESID 12 (P): CB 30.318 30.318 32.608 -2.290 RESID 13 (V): N 124.171 124.171 119.512 4.659 RESID 13 (V): HA 3.784 3.784 3.885 -0.101 RESID 13 (V): C 178.748 178.748 177.742 1.006 RESID 13 (V): CA 65.650 65.650 65.014 0.636 RESID 13 (V): CB 31.465 31.465 31.784 -0.319 RESID 13 (V): H 8.195 8.195 8.352 -0.157 RESID 14 (S): N 118.320 118.320 115.525 2.795 RESID 14 (S): HA 4.092 4.092 4.186 -0.094 RESID 14 (S): C 177.862 177.862 176.400 1.462 RESID 14 (S): CA 61.300 61.300 61.355 -0.055 RESID 14 (S): CB 61.302 61.302 63.020 -1.718 RESID 14 (S): H 8.577 8.577 8.255 0.322 RESID 15 (K): N 121.997 121.997 118.995 3.002 RESID 15 (K): HA 4.003 4.003 4.347 -0.344 RESID 15 (K): C 178.744 178.744 178.085 0.659 RESID 15 (K): CA 59.710 59.710 57.920 1.790 RESID 15 (K): CB 31.387 31.387 32.284 -0.897 RESID 15 (K): H 7.886 7.886 7.804 0.082 RESID 16 (C): N 115.824 115.824 118.781 -2.957 RESID 16 (C): HA 4.700 4.700 4.484 0.216 RESID 16 (C): C 175.843 175.843 176.430 -0.587 RESID 16 (C): CA 58.052 58.052 61.082 -3.030 RESID 16 (C): CB 40.413 40.413 25.483 14.930 RESID 16 (C): H 7.848 7.848 8.327 -0.479 RESID 17 (Q): N 115.165 115.165 117.229 -2.064 RESID 17 (Q): HA 4.152 4.152 4.098 0.054 RESID 17 (Q): C 175.310 175.310 176.474 -1.164 RESID 17 (Q): CA 56.249 56.249 57.573 -1.324 RESID 17 (Q): CB 28.656 28.656 28.988 -0.332 RESID 17 (Q): H 7.398 7.398 7.859 -0.461 RESID 18 (L): N 121.702 121.702 119.602 2.100 RESID 18 (L): HA 4.483 4.483 4.576 -0.093 RESID 18 (L): C 176.211 176.211 176.294 -0.083 RESID 18 (L): CA 53.369 53.369 53.324 0.045 RESID 18 (L): CB 42.178 42.178 42.745 -0.567 RESID 18 (L): H 7.354 7.354 8.205 -0.851 RESID 19 (A): N 128.501 128.501 127.932 0.569 RESID 19 (A): HA 4.075 4.075 3.908 0.167 RESID 19 (A): C 179.107 179.107 177.798 1.309 RESID 19 (A): CA 53.898 53.898 54.655 -0.757 RESID 19 (A): CB 17.999 17.999 18.812 -0.813 RESID 19 (A): H 8.735 8.735 8.871 -0.136 RESID 20 (N): N 116.786 116.786 114.127 2.659 RESID 20 (N): HA 4.578 4.578 4.541 0.037 RESID 20 (N): C 174.900 174.900 176.882 -1.982 RESID 20 (N): CA 55.138 55.138 55.113 0.025 RESID 20 (N): CB 39.323 39.323 37.840 1.483 RESID 20 (N): H 9.284 9.284 8.043 1.241 RESID 21 (Q): N 123.178 123.178 121.483 1.695 RESID 21 (Q): HA 3.777 3.777 3.972 -0.195 RESID 21 (Q): C 176.327 176.327 177.639 -1.312 RESID 21 (Q): CA 59.469 59.469 58.765 0.704 RESID 21 (Q): CB 29.438 29.438 28.386 1.052 RESID 21 (Q): H 7.696 7.696 8.544 -0.848 RESID 22 (C): N 119.327 119.327 117.974 1.353 RESID 22 (C): HA 4.254 4.254 4.248 0.006 RESID 22 (C): C 175.955 175.955 177.294 -1.339 RESID 22 (C): CA 58.392 58.392 63.060 -4.668 RESID 22 (C): CB 38.574 38.574 26.053 12.521 RESID 22 (C): H 8.495 8.495 7.826 0.669 RESID 23 (N): N 119.489 119.489 118.092 1.397 RESID 23 (N): HA 3.765 3.765 4.394 -0.629 RESID 23 (N): C 175.773 175.773 177.692 -1.919 RESID 23 (N): CA 57.865 57.865 56.297 1.568 RESID 23 (N): CB 39.261 39.261 37.377 1.884 RESID 23 (N): H 8.224 8.224 8.116 0.108 RESID 24 (Y): N 118.459 118.459 120.969 -2.510 RESID 24 (Y): HA 3.826 3.826 4.108 -0.282 RESID 24 (Y): C 178.310 178.310 178.263 0.047 RESID 24 (Y): CA 61.740 61.740 62.108 -0.368 RESID 24 (Y): CB 38.570 38.570 38.065 0.505 RESID 24 (Y): H 8.296 8.296 8.006 0.290 RESID 25 (D): N 119.944 119.944 119.576 0.368 RESID 25 (D): HA 4.604 4.604 4.453 0.151 RESID 25 (D): C 179.719 179.719 179.085 0.634 RESID 25 (D): CA 57.604 57.604 57.303 0.301 RESID 25 (D): CB 40.384 40.384 40.329 0.055 RESID 25 (D): H 9.105 9.105 8.456 0.649 RESID 26 (C): N 120.503 120.503 119.467 1.036 RESID 26 (C): HA 4.077 4.077 4.484 -0.407 RESID 26 (C): C 177.789 177.789 177.906 -0.117 RESID 26 (C): CA 60.528 60.528 62.506 -1.978 RESID 26 (C): CB 36.640 36.640 26.558 10.082 RESID 26 (C): H 9.403 9.403 9.239 0.164 RESID 27 (K): N 119.866 119.866 120.217 -0.351 RESID 27 (K): HA 4.003 4.003 4.174 -0.171 RESID 27 (K): C 177.792 177.792 179.014 -1.222 RESID 27 (K): CA 59.710 59.710 59.298 0.412 RESID 27 (K): CB 32.202 32.202 32.588 -0.386 RESID 27 (K): H 7.652 7.652 8.376 -0.724 RESID 28 (L): N 119.921 119.921 119.605 0.316 RESID 28 (L): HA 4.021 4.021 3.938 0.083 RESID 28 (L): C 178.369 178.369 177.676 0.693 RESID 28 (L): CA 57.501 57.501 56.943 0.558 RESID 28 (L): CB 42.271 42.271 41.961 0.310 RESID 28 (L): H 8.129 8.129 8.252 -0.123 RESID 29 (D): N 117.215 117.215 117.484 -0.269 RESID 29 (D): HA 4.383 4.383 4.475 -0.092 RESID 29 (D): C 178.274 178.274 176.958 1.316 RESID 29 (D): CA 56.076 56.076 56.042 0.034 RESID 29 (D): CB 40.360 40.360 41.240 -0.880 RESID 29 (D): H 9.053 9.053 8.401 0.652 RESID 30 (K): N 111.912 111.912 115.249 -3.337 RESID 30 (K): HA 4.445 4.445 4.404 0.041 RESID 30 (K): C 176.629 176.629 176.284 0.345 RESID 30 (K): CA 52.979 52.979 54.910 -1.931 RESID 30 (K): CB 31.678 31.678 33.603 -1.925 RESID 30 (K): H 6.601 6.601 7.527 -0.926 RESID 31 (H): N 112.584 112.584 115.320 -2.736 RESID 31 (H): HA 4.560 4.560 4.371 0.189 RESID 31 (H): C 174.202 174.202 173.861 0.341 RESID 31 (H): CA 56.134 56.134 56.749 -0.615 RESID 31 (H): CB 25.610 25.610 26.144 -0.534 RESID 31 (H): H 6.937 6.937 7.728 -0.791 RESID 32 (A): N 120.390 120.390 121.318 -0.928 RESID 32 (A): HA 4.053 4.053 4.288 -0.235 RESID 32 (A): C 175.340 175.340 176.169 -0.829 RESID 32 (A): CA 50.608 50.608 51.621 -1.013 RESID 32 (A): CB 18.912 18.912 21.418 -2.506 RESID 32 (A): H 7.639 7.639 8.110 -0.471 RESID 33 (R): N 116.855 116.855 116.499 0.356 RESID 33 (R): HA 4.091 4.091 4.500 -0.409 RESID 33 (R): C 176.630 176.630 177.229 -0.599 RESID 33 (R): CA 57.938 57.938 57.912 0.026 RESID 33 (R): CB 30.555 30.555 31.616 -1.061 RESID 33 (R): H 8.270 8.270 8.139 0.131 RESID 34 (S): N 109.872 109.872 111.974 -2.102 RESID 34 (S): HA 4.563 4.563 4.482 0.081 RESID 34 (S): C 173.047 173.047 174.136 -1.089 RESID 34 (S): CA 57.747 57.747 57.221 0.526 RESID 34 (S): CB 65.477 65.477 64.220 1.257 RESID 34 (S): H 8.073 8.073 7.824 0.249 RESID 35 (G): N 107.697 107.697 111.834 -4.137 RESID 35 (G): C 170.741 170.741 174.413 -3.672 RESID 35 (G): CA 46.918 46.918 46.415 0.503 RESID 35 (G): H 8.869 8.869 8.300 0.569 RESID 36 (E): N 118.971 118.971 119.469 -0.498 RESID 36 (E): HA 4.152 4.152 4.504 -0.352 RESID 36 (E): C 173.995 173.995 175.983 -1.988 RESID 36 (E): CA 55.491 55.491 55.205 0.286 RESID 36 (E): CB 32.274 32.274 32.584 -0.310 RESID 36 (E): H 8.226 8.226 7.800 0.426 RESID 37 (C): N 120.679 120.679 120.133 0.546 RESID 37 (C): HA 6.114 6.114 5.187 0.927 RESID 37 (C): C 173.692 173.692 174.351 -0.659 RESID 37 (C): CA 56.316 56.316 57.492 -1.176 RESID 37 (C): CB 45.938 45.938 28.497 17.441 RESID 37 (C): H 8.851 8.851 8.478 0.373 RESID 38 (F): N 120.484 120.484 118.802 1.682 RESID 38 (F): HA 4.675 4.675 4.700 -0.025 RESID 38 (F): C 175.480 175.480 174.701 0.779 RESID 38 (F): CA 56.738 56.738 56.770 -0.032 RESID 38 (F): CB 43.780 43.780 42.969 0.811 RESID 38 (F): H 9.072 9.072 8.418 0.654 RESID 39 (Y): N 122.666 122.666 121.916 0.750 RESID 39 (Y): HA 4.788 4.788 4.626 0.162 RESID 39 (Y): C 176.738 176.738 176.120 0.618 RESID 39 (Y): CA 58.938 58.938 59.199 -0.261 RESID 39 (Y): CB 40.260 40.260 38.322 1.938 RESID 39 (Y): H 9.002 9.002 8.878 0.124 RESID 40 (D): N 123.525 123.525 125.096 -1.571 RESID 40 (D): HA 4.688 4.688 4.906 -0.218 RESID 40 (D): C 178.719 178.719 177.495 1.224 RESID 40 (D): CA 52.230 52.230 52.823 -0.593 RESID 40 (D): CB 40.964 40.964 41.559 -0.595 RESID 40 (D): H 8.707 8.707 8.179 0.528 RESID 41 (E): N 118.054 118.054 120.100 -2.046 RESID 41 (E): HA 4.149 4.149 4.171 -0.022 RESID 41 (E): C 177.487 177.487 176.967 0.520 RESID 41 (E): CA 58.920 58.920 59.064 -0.144 RESID 41 (E): CB 28.653 28.653 29.662 -1.009 RESID 41 (E): H 9.098 9.098 8.766 0.332 RESID 42 (K): N 120.287 120.287 117.291 2.996 RESID 42 (K): HA 4.371 4.371 4.456 -0.085 RESID 42 (K): C 175.319 175.319 175.704 -0.385 RESID 42 (K): CA 55.387 55.387 55.651 -0.264 RESID 42 (K): CB 31.935 31.935 31.903 0.032 RESID 42 (K): H 8.104 8.104 7.999 0.105 RESID 43 (R): N 113.150 113.150 116.158 -3.008 RESID 43 (R): HA 3.574 3.574 4.143 -0.569 RESID 43 (R): C 174.823 174.823 174.641 0.182 RESID 43 (R): CA 57.119 57.119 57.164 -0.045 RESID 43 (R): CB 25.584 25.584 28.555 -2.971 RESID 43 (R): H 8.305 8.305 7.723 0.582 RESID 44 (N): N 118.284 118.284 115.539 2.745 RESID 44 (N): HA 4.954 4.954 4.782 0.172 RESID 44 (N): C 174.806 174.806 174.633 0.173 RESID 44 (N): CA 52.653 52.653 51.992 0.661 RESID 44 (N): CB 39.081 39.081 39.556 -0.475 RESID 44 (N): H 8.771 8.771 7.844 0.927 RESID 45 (L): N 126.852 126.852 123.098 3.754 RESID 45 (L): HA 4.040 4.040 3.957 0.083 RESID 45 (L): C 175.554 175.554 175.645 -0.091 RESID 45 (L): CA 55.030 55.030 54.693 0.337 RESID 45 (L): CB 42.855 42.855 40.991 1.864 RESID 45 (L): H 8.740 8.740 8.467 0.273 RESID 46 (Q): N 120.892 120.892 121.557 -0.665 RESID 46 (Q): HA 4.640 4.640 4.569 0.070 RESID 46 (Q): C 174.603 174.603 175.584 -0.981 RESID 46 (Q): CA 53.797 53.797 53.168 0.629 RESID 46 (Q): CB 32.400 32.400 30.496 1.904 RESID 46 (Q): H 8.462 8.462 7.826 0.636 RESID 47 (C): N 122.189 122.189 124.589 -2.400 RESID 47 (C): HA 4.754 4.754 4.228 0.526 RESID 47 (C): C 171.892 171.892 174.546 -2.654 RESID 47 (C): CA 55.011 55.011 60.094 -5.083 RESID 47 (C): CB 38.063 38.063 25.375 12.688 RESID 47 (C): H 9.292 9.292 8.991 0.301 RESID 48 (I): N 129.091 129.091 126.386 2.705 RESID 48 (I): HA 4.270 4.270 4.681 -0.411 RESID 48 (I): C 175.922 175.922 175.485 0.437 RESID 48 (I): CA 60.331 60.331 60.309 0.022 RESID 48 (I): CB 37.963 37.963 39.412 -1.449 RESID 48 (I): H 8.724 8.724 9.022 -0.298 RESID 49 (C): N 126.727 126.727 128.388 -1.661 RESID 49 (C): HA 5.228 5.228 4.281 0.947 RESID 49 (C): C 172.511 172.511 173.483 -0.972 RESID 49 (C): CA 51.590 51.590 59.480 -7.890 RESID 49 (C): CB 35.534 35.534 26.331 9.203 RESID 49 (C): H 8.457 8.457 8.783 -0.326 RESID 50 (D): N 122.574 122.574 125.738 -3.164 RESID 50 (D): HA 5.510 5.510 4.785 0.725 RESID 50 (D): C 176.217 176.217 174.890 1.327 RESID 50 (D): CA 52.083 52.083 52.102 -0.019 RESID 50 (D): CB 42.870 42.870 41.481 1.389 RESID 50 (D): H 8.896 8.896 8.481 0.415 RESID 51 (Y): N 125.641 125.641 122.507 3.134 RESID 51 (Y): HA 4.116 4.116 4.661 -0.545 RESID 51 (Y): C 175.491 175.491 174.860 0.631 RESID 51 (Y): CA 59.295 59.295 57.353 1.942 RESID 51 (Y): CB 38.540 38.540 36.811 1.729 RESID 51 (Y): H 9.819 9.819 7.574 2.245 RESID 52 (C): N 121.040 121.040 118.165 2.875 RESID 52 (C): HA 4.372 4.372 4.500 -0.128 RESID 52 (C): C 173.129 173.129 173.781 -0.652 RESID 52 (C): CA 55.025 55.025 58.605 -3.580 RESID 52 (C): CB 44.241 44.241 30.323 13.918 RESID 52 (C): H 9.700 9.700 7.599 2.101 RESID 53 (E): N 121.628 121.628 122.260 -0.632 RESID 53 (E): HA 4.265 4.265 4.720 -0.455 RESID 53 (E): C 174.253 174.253 176.024 -1.771 RESID 53 (E): CA 55.200 55.200 56.010 -0.810 RESID 53 (E): CB 31.198 31.198 27.630 3.568 RESID 53 (E): H 8.466 8.466 8.735 -0.269 N HA C CA CB H RESID 4 (C): 3.424 0.180 -1.190 -1.822 15.428 0.178 RESID 5 (K): -2.441 1.038 1.063 -0.417 3.396 0.473 RESID 6 (K): -3.850 0.052 1.707 0.266 0.626 0.489 RESID 7 (V): 5.722 -0.474 0.183 3.496 -0.370 0.446 RESID 8 (Y): 4.493 -0.496 0.416 -1.421 -4.281 1.308 RESID 9 (E): 6.199 0.296 -0.070 0.659 -0.763 0.547 RESID 10 (N): 0.511 -0.091 -0.081 -0.799 -0.630 0.984 RESID 11 (Y): 4.614 -0.907 ----- 3.167 1.120 -0.252 RESID 12 (P): ----- 0.230 -1.082 -0.006 -2.290 ----- RESID 13 (V): 4.659 -0.101 1.006 0.636 -0.319 -0.157 RESID 14 (S): 2.795 -0.094 1.462 -0.055 -1.718 0.322 RESID 15 (K): 3.002 -0.344 0.659 1.790 -0.897 0.082 RESID 16 (C): -2.957 0.216 -0.587 -3.030 14.930 -0.479 RESID 17 (Q): -2.064 0.054 -1.164 -1.324 -0.332 -0.461 RESID 18 (L): 2.100 -0.093 -0.083 0.045 -0.567 -0.851 RESID 19 (A): 0.569 0.167 1.309 -0.757 -0.813 -0.136 RESID 20 (N): 2.659 0.037 -1.982 0.025 1.483 1.241 RESID 21 (Q): 1.695 -0.195 -1.312 0.704 1.052 -0.848 RESID 22 (C): 1.353 0.006 -1.339 -4.668 12.521 0.669 RESID 23 (N): 1.397 -0.629 -1.919 1.568 1.884 0.108 RESID 24 (Y): -2.510 -0.282 0.047 -0.368 0.505 0.290 RESID 25 (D): 0.368 0.151 0.634 0.301 0.055 0.649 RESID 26 (C): 1.036 -0.407 -0.117 -1.978 10.082 0.164 RESID 27 (K): -0.351 -0.171 -1.222 0.412 -0.386 -0.724 RESID 28 (L): 0.316 0.083 0.693 0.558 0.310 -0.123 RESID 29 (D): -0.269 -0.092 1.316 0.034 -0.880 0.652 RESID 30 (K): -3.337 0.041 0.345 -1.931 -1.925 -0.926 RESID 31 (H): -2.736 0.189 0.341 -0.615 -0.534 -0.791 RESID 32 (A): -0.928 -0.235 -0.829 -1.013 -2.506 -0.471 RESID 33 (R): 0.356 -0.409 -0.599 0.026 -1.061 0.131 RESID 34 (S): -2.102 0.081 -1.089 0.526 1.257 0.249 RESID 35 (G): -4.137 ----- -3.672 0.503 ----- 0.569 RESID 36 (E): -0.498 -0.352 -1.988 0.286 -0.310 0.426 RESID 37 (C): 0.546 0.927 -0.659 -1.176 17.441 0.373 RESID 38 (F): 1.682 -0.025 0.779 -0.032 0.811 0.654 RESID 39 (Y): 0.750 0.162 0.618 -0.261 1.938 0.124 RESID 40 (D): -1.571 -0.218 1.224 -0.593 -0.595 0.528 RESID 41 (E): -2.046 -0.022 0.520 -0.144 -1.009 0.332 RESID 42 (K): 2.996 -0.085 -0.385 -0.264 0.032 0.105 RESID 43 (R): -3.008 -0.569 0.182 -0.045 -2.971 0.582 RESID 44 (N): 2.745 0.172 0.173 0.661 -0.475 0.927 RESID 45 (L): 3.754 0.083 -0.091 0.337 1.864 0.273 RESID 46 (Q): -0.665 0.070 -0.981 0.629 1.904 0.636 RESID 47 (C): -2.400 0.526 -2.654 -5.083 12.688 0.301 RESID 48 (I): 2.705 -0.411 0.437 0.022 -1.449 -0.298 RESID 49 (C): -1.661 0.947 -0.972 -7.890 9.203 -0.326 RESID 50 (D): -3.164 0.725 1.327 -0.019 1.389 0.415 RESID 51 (Y): 3.134 -0.545 0.631 1.942 1.729 2.245 RESID 52 (C): 2.875 -0.128 -0.652 -3.580 13.918 2.101 RESID 53 (E): -0.632 -0.455 -1.771 -0.810 3.568 -0.269 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 49 Average Difference: -0.513 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 52 Average Difference: -0.004 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 50 Average Difference: 0.245 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.937 ppm Count: 51 Average Difference: 0.461 +/- 1.900 ppm DATA CS_STAT_INFO CB RMS: 5.601 ppm Count: 50 Average Difference: -2.081 +/- 5.253 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 49 Average Difference: -0.254 +/- 0.662 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.246 4.246 4.195 0.051 RESID 3 (K): C 176.970 176.970 177.784 -0.814 RESID 3 (K): CA 57.314 57.314 58.412 -1.098 RESID 3 (K): CB 32.511 32.511 32.717 -0.206 RESID 4 (C): N 117.663 117.663 115.207 2.456 RESID 4 (C): HA 4.614 4.614 4.570 0.044 RESID 4 (C): C 174.336 174.336 175.490 -1.154 RESID 4 (C): CA 57.281 57.281 58.860 -1.579 RESID 4 (C): CB 41.329 41.329 27.565 13.764 RESID 4 (C): H 8.552 8.552 8.423 0.129 RESID 5 (K): N 118.468 118.468 121.464 -2.996 RESID 5 (K): HA 5.519 5.519 4.466 1.053 RESID 5 (K): C 176.806 176.806 175.931 0.875 RESID 5 (K): CA 54.755 54.755 55.992 -1.237 RESID 5 (K): CB 34.548 34.548 31.126 3.422 RESID 5 (K): H 8.067 8.067 8.086 -0.019 RESID 6 (K): N 121.028 121.028 125.384 -4.356 RESID 6 (K): HA 4.716 4.716 4.616 0.100 RESID 6 (K): C 176.149 176.149 174.276 1.873 RESID 6 (K): CA 55.267 55.267 55.006 0.261 RESID 6 (K): CB 36.779 36.779 35.908 0.871 RESID 6 (K): H 9.043 9.043 8.899 0.144 RESID 7 (V): N 128.686 128.686 123.115 5.571 RESID 7 (V): HA 3.897 3.897 4.381 -0.484 RESID 7 (V): C 175.013 175.013 175.101 -0.088 RESID 7 (V): CA 63.816 63.816 59.936 3.880 RESID 7 (V): CB 33.142 33.142 33.655 -0.513 RESID 7 (V): H 8.991 8.991 8.457 0.534 RESID 8 (Y): N 129.909 129.909 125.976 3.933 RESID 8 (Y): HA 4.371 4.371 4.892 -0.521 RESID 8 (Y): C 175.018 175.018 174.432 0.586 RESID 8 (Y): CA 55.387 55.387 56.842 -1.455 RESID 8 (Y): CB 35.820 35.820 39.560 -3.740 RESID 8 (Y): H 9.265 9.265 7.878 1.387 RESID 9 (E): N 131.262 131.262 125.572 5.690 RESID 9 (E): HA 4.111 4.111 3.641 0.470 RESID 9 (E): C 177.071 177.071 177.159 -0.088 RESID 9 (E): CA 58.159 58.159 58.039 0.120 RESID 9 (E): CB 29.088 29.088 29.767 -0.679 RESID 9 (E): H 9.217 9.217 8.631 0.586 RESID 10 (N): N 115.995 115.995 115.458 0.537 RESID 10 (N): HA 4.354 4.354 4.469 -0.115 RESID 10 (N): C 174.465 174.465 174.615 -0.150 RESID 10 (N): CA 54.501 54.501 55.343 -0.842 RESID 10 (N): CB 37.072 37.072 37.716 -0.644 RESID 10 (N): H 9.445 9.445 8.522 0.923 RESID 11 (Y): N 122.981 122.981 119.013 3.968 RESID 11 (Y): HA 4.108 4.108 5.019 -0.911 RESID 11 (Y): CA 57.395 57.395 54.383 3.013 RESID 11 (Y): CB 39.300 39.300 38.314 0.986 RESID 11 (Y): H 7.533 7.533 8.032 -0.499 RESID 12 (P): HA 4.408 4.408 4.147 0.261 RESID 12 (P): C 176.771 176.771 177.785 -1.014 RESID 12 (P): CA 62.008 62.008 62.437 -0.429 RESID 12 (P): CB 30.318 30.318 32.185 -1.867 RESID 13 (V): N 124.171 124.171 116.425 7.746 RESID 13 (V): HA 3.784 3.784 3.885 -0.101 RESID 13 (V): C 178.748 178.748 177.633 1.115 RESID 13 (V): CA 65.650 65.650 64.954 0.696 RESID 13 (V): CB 31.465 31.465 31.612 -0.147 RESID 13 (V): H 8.195 8.195 8.299 -0.104 RESID 14 (S): N 118.320 118.320 115.978 2.342 RESID 14 (S): HA 4.092 4.092 4.157 -0.065 RESID 14 (S): C 177.862 177.862 176.814 1.048 RESID 14 (S): CA 61.300 61.300 61.815 -0.515 RESID 14 (S): CB 61.302 61.302 62.626 -1.324 RESID 14 (S): H 8.577 8.577 8.295 0.282 RESID 15 (K): N 121.997 121.997 119.277 2.720 RESID 15 (K): HA 4.003 4.003 4.254 -0.251 RESID 15 (K): C 178.744 178.744 178.017 0.727 RESID 15 (K): CA 59.710 59.710 58.866 0.844 RESID 15 (K): CB 31.387 31.387 32.541 -1.154 RESID 15 (K): H 7.886 7.886 7.753 0.133 RESID 16 (C): N 115.824 115.824 119.802 -3.978 RESID 16 (C): HA 4.700 4.700 4.333 0.367 RESID 16 (C): C 175.843 175.843 176.275 -0.432 RESID 16 (C): CA 58.052 58.052 60.701 -2.649 RESID 16 (C): CB 40.413 40.413 25.533 14.880 RESID 16 (C): H 7.848 7.848 8.239 -0.391 RESID 17 (Q): N 115.165 115.165 117.329 -2.164 RESID 17 (Q): HA 4.152 4.152 4.074 0.078 RESID 17 (Q): C 175.310 175.310 176.129 -0.819 RESID 17 (Q): CA 56.249 56.249 57.516 -1.266 RESID 17 (Q): CB 28.656 28.656 28.862 -0.206 RESID 17 (Q): H 7.398 7.398 7.770 -0.372 RESID 18 (L): N 121.702 121.702 120.101 1.601 RESID 18 (L): HA 4.483 4.483 4.590 -0.107 RESID 18 (L): C 176.211 176.211 176.317 -0.106 RESID 18 (L): CA 53.369 53.369 53.523 -0.154 RESID 18 (L): CB 42.178 42.178 43.619 -1.441 RESID 18 (L): H 7.354 7.354 8.067 -0.713 RESID 19 (A): N 128.501 128.501 128.275 0.226 RESID 19 (A): HA 4.075 4.075 3.897 0.178 RESID 19 (A): C 179.107 179.107 177.872 1.235 RESID 19 (A): CA 53.898 53.898 54.738 -0.840 RESID 19 (A): CB 17.999 17.999 18.801 -0.802 RESID 19 (A): H 8.735 8.735 8.818 -0.083 RESID 20 (N): N 116.786 116.786 113.286 3.500 RESID 20 (N): HA 4.578 4.578 4.559 0.019 RESID 20 (N): C 174.900 174.900 176.598 -1.698 RESID 20 (N): CA 55.138 55.138 54.660 0.478 RESID 20 (N): CB 39.323 39.323 37.861 1.462 RESID 20 (N): H 9.284 9.284 8.103 1.181 RESID 21 (Q): N 123.178 123.178 121.315 1.863 RESID 21 (Q): HA 3.777 3.777 4.095 -0.318 RESID 21 (Q): C 176.327 176.327 177.383 -1.056 RESID 21 (Q): CA 59.469 59.469 58.629 0.840 RESID 21 (Q): CB 29.438 29.438 28.730 0.708 RESID 21 (Q): H 7.696 7.696 8.614 -0.918 RESID 22 (C): N 119.327 119.327 118.960 0.367 RESID 22 (C): HA 4.254 4.254 4.294 -0.040 RESID 22 (C): C 175.955 175.955 177.239 -1.284 RESID 22 (C): CA 58.392 58.392 63.562 -5.170 RESID 22 (C): CB 38.574 38.574 25.887 12.688 RESID 22 (C): H 8.495 8.495 7.897 0.598 RESID 23 (N): N 119.489 119.489 118.327 1.162 RESID 23 (N): HA 3.765 3.765 4.425 -0.660 RESID 23 (N): C 175.773 175.773 177.607 -1.834 RESID 23 (N): CA 57.865 57.865 56.351 1.514 RESID 23 (N): CB 39.261 39.261 37.229 2.032 RESID 23 (N): H 8.224 8.224 8.708 -0.484 RESID 24 (Y): N 118.459 118.459 120.960 -2.501 RESID 24 (Y): HA 3.826 3.826 4.114 -0.288 RESID 24 (Y): C 178.310 178.310 178.227 0.083 RESID 24 (Y): CA 61.740 61.740 62.025 -0.285 RESID 24 (Y): CB 38.570 38.570 38.048 0.522 RESID 24 (Y): H 8.296 8.296 7.773 0.523 RESID 25 (D): N 119.944 119.944 119.588 0.356 RESID 25 (D): HA 4.604 4.604 4.437 0.167 RESID 25 (D): C 179.719 179.719 179.129 0.590 RESID 25 (D): CA 57.604 57.604 57.277 0.327 RESID 25 (D): CB 40.384 40.384 40.203 0.181 RESID 25 (D): H 9.105 9.105 8.527 0.578 RESID 26 (C): N 120.503 120.503 119.496 1.007 RESID 26 (C): HA 4.077 4.077 4.525 -0.448 RESID 26 (C): C 177.789 177.789 177.874 -0.085 RESID 26 (C): CA 60.528 60.528 62.482 -1.954 RESID 26 (C): CB 36.640 36.640 26.541 10.099 RESID 26 (C): H 9.403 9.403 9.229 0.174 RESID 27 (K): N 119.866 119.866 120.267 -0.401 RESID 27 (K): HA 4.003 4.003 4.181 -0.178 RESID 27 (K): C 177.792 177.792 179.013 -1.221 RESID 27 (K): CA 59.710 59.710 59.301 0.409 RESID 27 (K): CB 32.202 32.202 32.573 -0.371 RESID 27 (K): H 7.652 7.652 8.455 -0.803 RESID 28 (L): N 119.921 119.921 119.592 0.329 RESID 28 (L): HA 4.021 4.021 3.941 0.080 RESID 28 (L): C 178.369 178.369 177.654 0.715 RESID 28 (L): CA 57.501 57.501 56.923 0.578 RESID 28 (L): CB 42.271 42.271 41.989 0.282 RESID 28 (L): H 8.129 8.129 8.266 -0.137 RESID 29 (D): N 117.215 117.215 117.482 -0.267 RESID 29 (D): HA 4.383 4.383 4.457 -0.074 RESID 29 (D): C 178.274 178.274 176.948 1.326 RESID 29 (D): CA 56.076 56.076 56.052 0.024 RESID 29 (D): CB 40.360 40.360 41.175 -0.814 RESID 29 (D): H 9.053 9.053 8.382 0.671 RESID 30 (K): N 111.912 111.912 115.242 -3.330 RESID 30 (K): HA 4.445 4.445 4.430 0.015 RESID 30 (K): C 176.629 176.629 176.318 0.311 RESID 30 (K): CA 52.979 52.979 54.917 -1.938 RESID 30 (K): CB 31.678 31.678 33.558 -1.880 RESID 30 (K): H 6.601 6.601 7.527 -0.926 RESID 31 (H): N 112.584 112.584 115.137 -2.553 RESID 31 (H): HA 4.560 4.560 4.407 0.153 RESID 31 (H): C 174.202 174.202 174.446 -0.244 RESID 31 (H): CA 56.134 56.134 56.707 -0.573 RESID 31 (H): CB 25.610 25.610 26.192 -0.581 RESID 31 (H): H 6.937 6.937 7.720 -0.783 RESID 32 (A): N 120.390 120.390 122.346 -1.956 RESID 32 (A): HA 4.053 4.053 4.184 -0.131 RESID 32 (A): C 175.340 175.340 176.609 -1.269 RESID 32 (A): CA 50.608 50.608 51.747 -1.139 RESID 32 (A): CB 18.912 18.912 20.820 -1.908 RESID 32 (A): H 7.639 7.639 8.084 -0.445 RESID 33 (R): N 116.855 116.855 117.033 -0.178 RESID 33 (R): HA 4.091 4.091 4.600 -0.509 RESID 33 (R): C 176.630 176.630 177.287 -0.657 RESID 33 (R): CA 57.938 57.938 57.913 0.025 RESID 33 (R): CB 30.555 30.555 32.078 -1.524 RESID 33 (R): H 8.270 8.270 8.272 -0.002 RESID 34 (S): N 109.872 109.872 112.339 -2.467 RESID 34 (S): HA 4.563 4.563 4.506 0.057 RESID 34 (S): C 173.047 173.047 174.604 -1.557 RESID 34 (S): CA 57.747 57.747 58.126 -0.379 RESID 34 (S): CB 65.477 65.477 64.904 0.573 RESID 34 (S): H 8.073 8.073 7.730 0.343 RESID 35 (G): N 107.697 107.697 111.514 -3.817 RESID 35 (G): C 170.741 170.741 174.400 -3.659 RESID 35 (G): CA 46.918 46.918 46.397 0.521 RESID 35 (G): H 8.869 8.869 8.310 0.559 RESID 36 (E): N 118.971 118.971 119.494 -0.523 RESID 36 (E): HA 4.152 4.152 4.480 -0.328 RESID 36 (E): C 173.995 173.995 176.096 -2.101 RESID 36 (E): CA 55.491 55.491 55.258 0.233 RESID 36 (E): CB 32.274 32.274 32.353 -0.079 RESID 36 (E): H 8.226 8.226 7.800 0.426 RESID 37 (C): N 120.679 120.679 120.465 0.214 RESID 37 (C): HA 6.114 6.114 4.923 1.191 RESID 37 (C): C 173.692 173.692 174.550 -0.858 RESID 37 (C): CA 56.316 56.316 59.007 -2.691 RESID 37 (C): CB 45.938 45.938 28.234 17.704 RESID 37 (C): H 8.851 8.851 8.594 0.257 RESID 38 (F): N 120.484 120.484 119.343 1.141 RESID 38 (F): HA 4.675 4.675 4.715 -0.040 RESID 38 (F): C 175.480 175.480 173.866 1.614 RESID 38 (F): CA 56.738 56.738 56.537 0.201 RESID 38 (F): CB 43.780 43.780 42.937 0.843 RESID 38 (F): H 9.072 9.072 8.313 0.759 RESID 39 (Y): N 122.666 122.666 119.804 2.862 RESID 39 (Y): HA 4.788 4.788 5.068 -0.280 RESID 39 (Y): C 176.738 176.738 175.795 0.943 RESID 39 (Y): CA 58.938 58.938 57.698 1.240 RESID 39 (Y): CB 40.260 40.260 39.462 0.798 RESID 39 (Y): H 9.002 9.002 8.662 0.340 RESID 40 (D): N 123.525 123.525 125.138 -1.613 RESID 40 (D): HA 4.688 4.688 4.865 -0.177 RESID 40 (D): C 178.719 178.719 177.532 1.187 RESID 40 (D): CA 52.230 52.230 52.716 -0.486 RESID 40 (D): CB 40.964 40.964 41.915 -0.951 RESID 40 (D): H 8.707 8.707 8.165 0.542 RESID 41 (E): N 118.054 118.054 119.837 -1.783 RESID 41 (E): HA 4.149 4.149 4.102 0.047 RESID 41 (E): C 177.487 177.487 176.859 0.628 RESID 41 (E): CA 58.920 58.920 59.057 -0.137 RESID 41 (E): CB 28.653 28.653 29.578 -0.925 RESID 41 (E): H 9.098 9.098 8.851 0.247 RESID 42 (K): N 120.287 120.287 117.266 3.021 RESID 42 (K): HA 4.371 4.371 4.442 -0.071 RESID 42 (K): C 175.319 175.319 175.551 -0.232 RESID 42 (K): CA 55.387 55.387 55.665 -0.278 RESID 42 (K): CB 31.935 31.935 31.869 0.066 RESID 42 (K): H 8.104 8.104 7.989 0.115 RESID 43 (R): N 113.150 113.150 116.216 -3.066 RESID 43 (R): HA 3.574 3.574 4.155 -0.581 RESID 43 (R): C 174.823 174.823 174.689 0.134 RESID 43 (R): CA 57.119 57.119 56.996 0.123 RESID 43 (R): CB 25.584 25.584 28.391 -2.807 RESID 43 (R): H 8.305 8.305 7.720 0.585 RESID 44 (N): N 118.284 118.284 115.380 2.904 RESID 44 (N): HA 4.954 4.954 4.753 0.201 RESID 44 (N): C 174.806 174.806 174.859 -0.053 RESID 44 (N): CA 52.653 52.653 52.130 0.523 RESID 44 (N): CB 39.081 39.081 39.443 -0.362 RESID 44 (N): H 8.771 8.771 7.826 0.945 RESID 45 (L): N 126.852 126.852 122.914 3.938 RESID 45 (L): HA 4.040 4.040 4.466 -0.426 RESID 45 (L): C 175.554 175.554 176.113 -0.559 RESID 45 (L): CA 55.030 55.030 54.221 0.809 RESID 45 (L): CB 42.855 42.855 40.636 2.219 RESID 45 (L): H 8.740 8.740 8.513 0.227 RESID 46 (Q): N 120.892 120.892 121.541 -0.649 RESID 46 (Q): HA 4.640 4.640 4.515 0.125 RESID 46 (Q): C 174.603 174.603 175.015 -0.412 RESID 46 (Q): CA 53.797 53.797 53.677 0.120 RESID 46 (Q): CB 32.400 32.400 31.214 1.186 RESID 46 (Q): H 8.462 8.462 8.128 0.334 RESID 47 (C): N 122.189 122.189 124.406 -2.217 RESID 47 (C): HA 4.754 4.754 4.251 0.503 RESID 47 (C): C 171.892 171.892 174.396 -2.504 RESID 47 (C): CA 55.011 55.011 59.914 -4.903 RESID 47 (C): CB 38.063 38.063 25.532 12.531 RESID 47 (C): H 9.292 9.292 8.951 0.341 RESID 48 (I): N 129.091 129.091 126.116 2.975 RESID 48 (I): HA 4.270 4.270 4.724 -0.454 RESID 48 (I): C 175.922 175.922 175.509 0.413 RESID 48 (I): CA 60.331 60.331 60.055 0.276 RESID 48 (I): CB 37.963 37.963 39.640 -1.677 RESID 48 (I): H 8.724 8.724 9.086 -0.362 RESID 49 (C): N 126.727 126.727 128.781 -2.054 RESID 49 (C): HA 5.228 5.228 4.270 0.958 RESID 49 (C): C 172.511 172.511 173.442 -0.931 RESID 49 (C): CA 51.590 51.590 59.713 -8.123 RESID 49 (C): CB 35.534 35.534 26.692 8.842 RESID 49 (C): H 8.457 8.457 8.853 -0.396 RESID 50 (D): N 122.574 122.574 125.253 -2.679 RESID 50 (D): HA 5.510 5.510 4.717 0.793 RESID 50 (D): C 176.217 176.217 174.768 1.449 RESID 50 (D): CA 52.083 52.083 52.566 -0.483 RESID 50 (D): CB 42.870 42.870 42.140 0.730 RESID 50 (D): H 8.896 8.896 8.494 0.402 RESID 51 (Y): N 125.641 125.641 122.086 3.555 RESID 51 (Y): HA 4.116 4.116 4.864 -0.748 RESID 51 (Y): C 175.491 175.491 175.275 0.216 RESID 51 (Y): CA 59.295 59.295 56.523 2.772 RESID 51 (Y): CB 38.540 38.540 36.913 1.627 RESID 51 (Y): H 9.819 9.819 7.905 1.914 RESID 52 (C): N 121.040 121.040 118.190 2.850 RESID 52 (C): HA 4.372 4.372 4.564 -0.192 RESID 52 (C): C 173.129 173.129 173.972 -0.843 RESID 52 (C): CA 55.025 55.025 58.547 -3.522 RESID 52 (C): CB 44.241 44.241 30.384 13.857 RESID 52 (C): H 9.700 9.700 7.867 1.833 RESID 53 (E): N 121.628 121.628 121.733 -0.105 RESID 53 (E): HA 4.265 4.265 4.406 -0.141 RESID 53 (E): C 174.253 174.253 176.096 -1.843 RESID 53 (E): CA 55.200 55.200 55.792 -0.592 RESID 53 (E): CB 31.198 31.198 27.347 3.851 RESID 53 (E): H 8.466 8.466 8.695 -0.229 N HA C CA CB H RESID 4 (C): 2.456 0.044 -1.154 -1.579 13.764 0.129 RESID 5 (K): -2.996 1.053 0.875 -1.237 3.422 -0.019 RESID 6 (K): -4.356 0.100 1.873 0.261 0.871 0.144 RESID 7 (V): 5.571 -0.484 -0.088 3.880 -0.513 0.534 RESID 8 (Y): 3.933 -0.521 0.586 -1.455 -3.740 1.387 RESID 9 (E): 5.690 0.470 -0.088 0.120 -0.679 0.586 RESID 10 (N): 0.537 -0.115 -0.150 -0.842 -0.644 0.923 RESID 11 (Y): 3.968 -0.911 ----- 3.013 0.986 -0.499 RESID 12 (P): ----- 0.261 -1.014 -0.429 -1.867 ----- RESID 13 (V): 7.746 -0.101 1.115 0.696 -0.147 -0.104 RESID 14 (S): 2.342 -0.065 1.048 -0.515 -1.324 0.282 RESID 15 (K): 2.720 -0.251 0.727 0.844 -1.154 0.133 RESID 16 (C): -3.978 0.367 -0.432 -2.649 14.880 -0.391 RESID 17 (Q): -2.164 0.078 -0.819 -1.266 -0.206 -0.372 RESID 18 (L): 1.601 -0.107 -0.106 -0.154 -1.441 -0.713 RESID 19 (A): 0.226 0.178 1.235 -0.840 -0.802 -0.083 RESID 20 (N): 3.500 0.019 -1.698 0.478 1.462 1.181 RESID 21 (Q): 1.863 -0.318 -1.056 0.840 0.708 -0.918 RESID 22 (C): 0.367 -0.040 -1.284 -5.170 12.688 0.598 RESID 23 (N): 1.162 -0.660 -1.834 1.514 2.032 -0.484 RESID 24 (Y): -2.501 -0.288 0.083 -0.285 0.522 0.523 RESID 25 (D): 0.356 0.167 0.590 0.327 0.181 0.578 RESID 26 (C): 1.007 -0.448 -0.085 -1.954 10.099 0.174 RESID 27 (K): -0.401 -0.178 -1.221 0.409 -0.371 -0.803 RESID 28 (L): 0.329 0.080 0.715 0.578 0.282 -0.137 RESID 29 (D): -0.267 -0.074 1.326 0.024 -0.814 0.671 RESID 30 (K): -3.330 0.015 0.311 -1.938 -1.880 -0.926 RESID 31 (H): -2.553 0.153 -0.244 -0.573 -0.581 -0.783 RESID 32 (A): -1.956 -0.131 -1.269 -1.139 -1.908 -0.445 RESID 33 (R): -0.178 -0.509 -0.657 0.025 -1.524 -0.002 RESID 34 (S): -2.467 0.057 -1.557 -0.379 0.573 0.343 RESID 35 (G): -3.817 ----- -3.659 0.521 ----- 0.559 RESID 36 (E): -0.523 -0.328 -2.101 0.233 -0.079 0.426 RESID 37 (C): 0.214 1.191 -0.858 -2.691 17.704 0.257 RESID 38 (F): 1.141 -0.040 1.614 0.201 0.843 0.759 RESID 39 (Y): 2.862 -0.280 0.943 1.240 0.798 0.340 RESID 40 (D): -1.613 -0.177 1.187 -0.486 -0.951 0.542 RESID 41 (E): -1.783 0.047 0.628 -0.137 -0.925 0.247 RESID 42 (K): 3.021 -0.071 -0.232 -0.278 0.066 0.115 RESID 43 (R): -3.066 -0.581 0.134 0.123 -2.807 0.585 RESID 44 (N): 2.904 0.201 -0.053 0.523 -0.362 0.945 RESID 45 (L): 3.938 -0.426 -0.559 0.809 2.219 0.227 RESID 46 (Q): -0.649 0.125 -0.412 0.120 1.186 0.334 RESID 47 (C): -2.217 0.503 -2.504 -4.903 12.531 0.341 RESID 48 (I): 2.975 -0.454 0.413 0.276 -1.677 -0.362 RESID 49 (C): -2.054 0.958 -0.931 -8.123 8.842 -0.396 RESID 50 (D): -2.679 0.793 1.449 -0.483 0.730 0.402 RESID 51 (Y): 3.555 -0.748 0.216 2.772 1.627 1.914 RESID 52 (C): 2.850 -0.192 -0.843 -3.522 13.857 1.833 RESID 53 (E): -0.105 -0.141 -1.843 -0.592 3.851 -0.229 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 49 Average Difference: -0.473 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 52 Average Difference: 0.005 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 50 Average Difference: 0.250 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 2.002 ppm Count: 51 Average Difference: 0.488 +/- 1.961 ppm DATA CS_STAT_INFO CB RMS: 5.493 ppm Count: 50 Average Difference: -2.002 +/- 5.167 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 49 Average Difference: -0.211 +/- 0.637 ppm