For BMRB entry 18944: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.553 -0.113 RESID 3 (P): CA 63.301 63.301 63.064 0.237 RESID 3 (P): CB 31.870 31.870 32.366 -0.496 RESID 4 (G): N 109.613 109.613 108.238 1.375 RESID 4 (G): CA 45.244 45.244 44.731 0.513 RESID 4 (G): H 8.536 8.536 8.240 0.296 RESID 5 (G): N 108.797 108.797 106.293 2.504 RESID 5 (G): CA 45.252 45.252 44.572 0.680 RESID 5 (G): H 8.298 8.298 8.241 0.057 RESID 6 (K): N 120.988 120.988 119.905 1.083 RESID 6 (K): HA 3.947 3.947 4.393 -0.446 RESID 6 (K): CA 57.258 57.258 56.631 0.627 RESID 6 (K): CB 32.910 32.910 34.514 -1.605 RESID 6 (K): H 8.313 8.313 8.308 0.005 RESID 7 (S): N 116.912 116.912 118.013 -1.101 RESID 7 (S): HA 4.420 4.420 5.143 -0.723 RESID 7 (S): CA 58.338 58.338 57.073 1.265 RESID 7 (S): CB 63.540 63.540 65.454 -1.913 RESID 7 (S): H 8.345 8.345 8.491 -0.146 RESID 8 (R): N 123.496 123.496 120.030 3.466 RESID 8 (R): HA 4.339 4.339 3.942 0.397 RESID 8 (R): CA 56.038 56.038 57.742 -1.704 RESID 8 (R): CB 30.596 30.596 29.778 0.818 RESID 8 (R): H 8.410 8.410 8.826 -0.416 RESID 9 (R): N 122.569 122.569 118.888 3.681 RESID 9 (R): HA 4.308 4.308 3.977 0.331 RESID 9 (R): CA 55.979 55.979 57.889 -1.910 RESID 9 (R): CB 30.700 30.700 28.760 1.940 RESID 9 (R): H 8.340 8.340 8.723 -0.383 RESID 10 (R): N 123.464 123.464 118.254 5.210 RESID 10 (R): HA 4.328 4.328 4.067 0.261 RESID 10 (R): CA 55.926 55.926 57.904 -1.978 RESID 10 (R): CB 30.821 30.821 28.086 2.735 RESID 10 (R): H 8.457 8.457 8.170 0.287 RESID 11 (R): N 123.477 123.477 116.839 6.638 RESID 11 (R): HA 4.389 4.389 4.541 -0.152 RESID 11 (R): CA 55.969 55.969 55.850 0.119 RESID 11 (R): CB 30.839 30.839 31.369 -0.530 RESID 11 (R): H 8.540 8.540 8.329 0.211 RESID 12 (T): N 116.338 116.338 113.557 2.781 RESID 12 (T): HA 4.289 4.289 4.635 -0.346 RESID 12 (T): CA 61.393 61.393 60.673 0.720 RESID 12 (T): CB 69.660 69.660 70.501 -0.841 RESID 12 (T): H 8.249 8.249 7.380 0.869 RESID 13 (A): N 127.182 127.182 123.347 3.835 RESID 13 (A): HA 4.305 4.305 4.040 0.265 RESID 13 (A): CA 52.024 52.024 53.791 -1.767 RESID 13 (A): CB 19.654 19.654 19.030 0.624 RESID 13 (A): H 8.275 8.275 8.401 -0.126 RESID 14 (F): N 118.661 118.661 113.799 4.862 RESID 14 (F): HA 4.963 4.963 5.101 -0.138 RESID 14 (F): CA 56.258 56.258 55.873 0.385 RESID 14 (F): CB 40.719 40.719 41.667 -0.948 RESID 14 (F): H 8.060 8.060 7.594 0.466 RESID 15 (T): N 113.672 113.672 113.579 0.093 RESID 15 (T): HA 4.522 4.522 4.788 -0.266 RESID 15 (T): CA 60.272 60.272 60.321 -0.049 RESID 15 (T): CB 70.919 70.919 71.049 -0.130 RESID 15 (T): H 9.139 9.139 8.997 0.142 RESID 16 (S): N 116.722 116.722 116.880 -0.158 RESID 16 (S): HA 3.934 3.934 4.350 -0.416 RESID 16 (S): CA 62.071 62.071 62.280 -0.209 RESID 16 (S): CB 61.814 61.814 62.914 -1.100 RESID 16 (S): H 9.094 9.094 8.663 0.431 RESID 17 (E): N 120.784 120.784 122.017 -1.233 RESID 17 (E): HA 4.022 4.022 3.922 0.100 RESID 17 (E): CA 60.127 60.127 59.346 0.780 RESID 17 (E): CB 29.108 29.108 29.398 -0.290 RESID 17 (E): H 8.673 8.673 7.728 0.945 RESID 18 (Q): N 118.707 118.707 118.362 0.345 RESID 18 (Q): HA 3.809 3.809 3.938 -0.129 RESID 18 (Q): CA 58.961 58.961 58.964 -0.003 RESID 18 (Q): CB 27.980 27.980 28.830 -0.850 RESID 18 (Q): H 7.748 7.748 7.747 0.001 RESID 19 (L): N 117.129 117.129 119.015 -1.886 RESID 19 (L): HA 3.629 3.629 3.812 -0.183 RESID 19 (L): CA 57.795 57.795 57.004 0.791 RESID 19 (L): CB 41.611 41.611 41.864 -0.253 RESID 19 (L): H 8.109 8.109 7.825 0.284 RESID 20 (L): N 119.459 119.459 121.131 -1.672 RESID 20 (L): HA 4.002 4.002 3.968 0.034 RESID 20 (L): CA 58.003 58.003 58.166 -0.163 RESID 20 (L): CB 41.958 41.958 42.046 -0.088 RESID 20 (L): H 7.948 7.948 8.117 -0.169 RESID 21 (E): N 118.593 118.593 118.976 -0.383 RESID 21 (E): HA 4.086 4.086 3.991 0.095 RESID 21 (E): CA 58.430 58.430 59.502 -1.073 RESID 21 (E): CB 29.672 29.672 29.330 0.342 RESID 21 (E): H 7.564 7.564 8.082 -0.518 RESID 22 (L): N 122.405 122.405 119.475 2.930 RESID 22 (L): HA 3.516 3.516 3.941 -0.425 RESID 22 (L): CA 58.229 58.229 57.762 0.467 RESID 22 (L): CB 37.996 37.996 40.738 -2.742 RESID 22 (L): H 8.148 8.148 7.420 0.728 RESID 23 (E): N 118.202 118.202 117.546 0.656 RESID 23 (E): HA 4.282 4.282 4.138 0.144 RESID 23 (E): CA 58.816 58.816 58.860 -0.044 RESID 23 (E): CB 28.954 28.954 29.236 -0.282 RESID 23 (E): H 7.853 7.853 7.557 0.296 RESID 24 (K): N 120.955 120.955 119.481 1.474 RESID 24 (K): HA 4.026 4.026 4.029 -0.003 RESID 24 (K): CA 59.854 59.854 59.437 0.417 RESID 24 (K): CB 32.290 32.290 32.565 -0.275 RESID 24 (K): H 7.828 7.828 7.579 0.249 RESID 25 (E): N 120.791 120.791 118.829 1.962 RESID 25 (E): HA 4.259 4.259 4.321 -0.062 RESID 25 (E): CA 58.720 58.720 57.932 0.788 RESID 25 (E): CB 28.575 28.575 29.695 -1.120 RESID 25 (E): H 8.153 8.153 8.161 -0.008 RESID 26 (F): N 115.094 115.094 120.619 -5.525 RESID 26 (F): HA 4.492 4.492 4.747 -0.255 RESID 26 (F): CA 56.446 56.446 58.090 -1.644 RESID 26 (F): CB 41.822 41.822 38.797 3.025 RESID 26 (F): H 7.404 7.404 7.916 -0.512 RESID 27 (H): N 115.592 115.592 118.946 -3.354 RESID 27 (H): HA 4.053 4.053 4.143 -0.090 RESID 27 (H): CA 58.490 58.490 60.082 -1.592 RESID 27 (H): CB 28.830 28.830 30.492 -1.662 RESID 27 (H): H 8.057 8.057 7.998 0.059 RESID 28 (C): N 116.364 116.364 115.028 1.336 RESID 28 (C): HA 4.025 4.025 4.282 -0.257 RESID 28 (C): CA 58.623 58.623 60.008 -1.385 RESID 28 (C): CB 29.921 29.921 29.009 0.912 RESID 28 (C): H 7.972 7.972 7.877 0.095 RESID 29 (K): N 122.054 122.054 121.334 0.720 RESID 29 (K): HA 4.300 4.300 4.242 0.058 RESID 29 (K): CA 56.241 56.241 55.444 0.797 RESID 29 (K): CB 35.189 35.189 32.599 2.590 RESID 29 (K): H 8.521 8.521 7.705 0.816 RESID 30 (K): N 118.250 118.250 121.253 -3.003 RESID 30 (K): HA 3.703 3.703 3.772 -0.069 RESID 30 (K): CA 55.817 55.817 56.667 -0.850 RESID 30 (K): CB 32.454 32.454 32.654 -0.200 RESID 30 (K): H 7.830 7.830 8.650 -0.820 RESID 31 (Y): N 112.854 112.854 118.657 -5.803 RESID 31 (Y): HA 4.480 4.480 4.742 -0.262 RESID 31 (Y): CA 56.372 56.372 56.828 -0.456 RESID 31 (Y): CB 41.159 41.159 40.214 0.945 RESID 31 (Y): H 7.294 7.294 7.706 -0.412 RESID 32 (L): N 122.615 122.615 125.814 -3.199 RESID 32 (L): HA 4.710 4.710 4.384 0.326 RESID 32 (L): CA 52.902 52.902 54.881 -1.979 RESID 32 (L): CB 44.626 44.626 42.306 2.320 RESID 32 (L): H 8.426 8.426 8.348 0.078 RESID 33 (S): N 119.224 119.224 116.998 2.226 RESID 33 (S): HA 4.583 4.583 4.502 0.081 RESID 33 (S): CA 56.483 56.483 57.501 -1.018 RESID 33 (S): CB 65.258 65.258 65.099 0.159 RESID 33 (S): H 9.322 9.322 9.023 0.299 RESID 34 (L): N 121.601 121.601 122.059 -0.458 RESID 34 (L): HA 3.977 3.977 4.016 -0.039 RESID 34 (L): CA 58.871 58.871 58.486 0.385 RESID 34 (L): CB 41.363 41.363 41.956 -0.593 RESID 34 (L): H 8.808 8.808 8.721 0.087 RESID 35 (T): N 113.816 113.816 114.020 -0.204 RESID 35 (T): HA 3.944 3.944 3.958 -0.014 RESID 35 (T): CA 65.721 65.721 67.238 -1.517 RESID 35 (T): CB 68.367 68.367 68.184 0.183 RESID 35 (T): H 8.104 8.104 8.384 -0.280 RESID 36 (E): N 123.125 123.125 121.841 1.284 RESID 36 (E): HA 3.977 3.977 3.993 -0.016 RESID 36 (E): CA 58.878 58.878 59.921 -1.043 RESID 36 (E): CB 30.407 30.407 29.229 1.178 RESID 36 (E): H 7.691 7.691 8.519 -0.828 RESID 37 (R): N 119.258 119.258 119.747 -0.489 RESID 37 (R): HA 3.756 3.756 3.903 -0.147 RESID 37 (R): CA 60.021 60.021 59.403 0.618 RESID 37 (R): CB 30.855 30.855 30.224 0.631 RESID 37 (R): H 8.726 8.726 8.417 0.309 RESID 38 (S): N 113.573 113.573 114.645 -1.072 RESID 38 (S): HA 4.073 4.073 4.111 -0.038 RESID 38 (S): CA 61.865 61.865 61.612 0.253 RESID 38 (S): CB 62.685 62.685 62.896 -0.211 RESID 38 (S): H 8.039 8.039 8.121 -0.082 RESID 39 (Q): N 121.912 121.912 120.791 1.121 RESID 39 (Q): HA 4.115 4.115 4.065 0.050 RESID 39 (Q): CA 59.085 59.085 59.200 -0.116 RESID 39 (Q): CB 28.167 28.167 28.734 -0.567 RESID 39 (Q): H 8.033 8.033 8.306 -0.273 RESID 40 (I): N 121.716 121.716 119.816 1.900 RESID 40 (I): HA 3.879 3.879 3.648 0.231 RESID 40 (I): CA 64.361 64.361 64.859 -0.498 RESID 40 (I): CB 38.129 38.129 37.547 0.582 RESID 40 (I): H 8.205 8.205 8.407 -0.202 RESID 41 (A): N 122.005 122.005 122.463 -0.458 RESID 41 (A): HA 3.663 3.663 3.863 -0.200 RESID 41 (A): CA 55.947 55.947 55.238 0.709 RESID 41 (A): CB 17.516 17.516 17.992 -0.476 RESID 41 (A): H 8.301 8.301 8.040 0.261 RESID 42 (H): N 114.193 114.193 118.130 -3.937 RESID 42 (H): HA 4.394 4.394 4.228 0.166 RESID 42 (H): CA 58.649 58.649 60.105 -1.456 RESID 42 (H): CB 28.871 28.871 29.863 -0.992 RESID 42 (H): H 8.091 8.091 7.840 0.251 RESID 43 (A): N 122.121 122.121 123.131 -1.010 RESID 43 (A): HA 4.066 4.066 4.067 -0.001 RESID 43 (A): CA 54.856 54.856 54.923 -0.067 RESID 43 (A): CB 18.317 18.317 18.774 -0.457 RESID 43 (A): H 8.167 8.167 7.802 0.365 RESID 44 (L): N 114.117 114.117 115.427 -1.310 RESID 44 (L): HA 4.327 4.327 4.223 0.104 RESID 44 (L): CA 54.171 54.171 54.554 -0.383 RESID 44 (L): CB 42.472 42.472 41.361 1.111 RESID 44 (L): H 8.037 8.037 7.873 0.164 RESID 45 (K): N 117.081 117.081 113.785 3.296 RESID 45 (K): HA 3.948 3.948 3.820 0.128 RESID 45 (K): CA 57.214 57.214 57.552 -0.338 RESID 45 (K): CB 28.359 28.359 29.440 -1.081 RESID 45 (K): H 7.806 7.806 7.435 0.371 RESID 46 (L): N 119.781 119.781 117.990 1.791 RESID 46 (L): HA 4.779 4.779 4.456 0.323 RESID 46 (L): CA 52.375 52.375 53.467 -1.092 RESID 46 (L): CB 47.430 47.430 44.163 3.267 RESID 46 (L): H 8.393 8.393 7.571 0.822 RESID 47 (S): N 114.982 114.982 113.086 1.896 RESID 47 (S): HA 4.772 4.772 4.671 0.101 RESID 47 (S): CA 56.659 56.659 56.707 -0.048 RESID 47 (S): CB 64.905 64.905 66.474 -1.569 RESID 47 (S): H 8.817 8.817 8.009 0.808 RESID 48 (E): N 122.917 122.917 122.432 0.485 RESID 48 (E): HA 3.663 3.663 4.059 -0.396 RESID 48 (E): CA 61.142 61.142 59.827 1.315 RESID 48 (E): CB 28.993 28.993 29.504 -0.511 RESID 48 (E): H 9.232 9.232 8.962 0.270 RESID 49 (V): N 118.250 118.250 120.228 -1.978 RESID 49 (V): HA 3.770 3.770 3.714 0.056 RESID 49 (V): CA 65.693 65.693 66.610 -0.917 RESID 49 (V): CB 31.820 31.820 31.420 0.400 RESID 49 (V): H 8.015 8.015 8.052 -0.037 RESID 50 (Q): HA 4.155 4.155 4.096 0.059 RESID 50 (Q): CA 59.241 59.241 59.446 -0.205 RESID 50 (Q): CB 29.517 29.517 28.407 1.110 RESID 50 (Q): H 7.714 7.714 7.704 0.010 RESID 51 (V): N 119.155 119.155 120.427 -1.272 RESID 51 (V): HA 3.693 3.693 3.815 -0.122 RESID 51 (V): CA 67.404 67.404 66.814 0.590 RESID 51 (V): CB 32.193 32.193 31.462 0.731 RESID 51 (V): H 7.705 7.705 8.733 -1.028 RESID 52 (K): N 121.165 121.165 121.072 0.093 RESID 52 (K): HA 4.273 4.273 4.054 0.219 RESID 52 (K): CA 59.846 59.846 59.683 0.163 RESID 52 (K): CB 33.195 33.195 32.245 0.950 RESID 52 (K): H 8.545 8.545 7.805 0.740 RESID 53 (I): N 120.436 120.436 119.125 1.311 RESID 53 (I): HA 3.829 3.829 3.754 0.075 RESID 53 (I): CA 64.231 64.231 65.101 -0.870 RESID 53 (I): CB 37.978 37.978 37.806 0.172 RESID 53 (I): H 8.733 8.733 8.433 0.300 RESID 54 (W): N 122.076 122.076 121.841 0.235 RESID 54 (W): HA 4.014 4.014 4.123 -0.109 RESID 54 (W): CA 63.402 63.402 61.971 1.431 RESID 54 (W): CB 28.857 28.857 29.680 -0.823 RESID 54 (W): H 8.522 8.522 8.377 0.145 RESID 55 (F): N 119.314 119.314 117.935 1.379 RESID 55 (F): HA 3.718 3.718 3.932 -0.214 RESID 55 (F): CA 63.373 63.373 62.535 0.838 RESID 55 (F): CB 39.325 39.325 38.636 0.689 RESID 55 (F): H 9.087 9.087 9.119 -0.032 RESID 56 (Q): N 119.067 119.067 118.091 0.976 RESID 56 (Q): HA 3.995 3.995 3.821 0.174 RESID 56 (Q): CA 59.478 59.478 59.793 -0.315 RESID 56 (Q): CB 28.528 28.528 28.311 0.217 RESID 56 (Q): H 8.148 8.148 8.888 -0.740 RESID 57 (N): N 119.662 119.662 118.378 1.284 RESID 57 (N): HA 4.354 4.354 4.322 0.032 RESID 57 (N): CA 55.317 55.317 56.225 -0.908 RESID 57 (N): CB 37.725 37.725 38.172 -0.447 RESID 57 (N): H 8.396 8.396 7.852 0.544 RESID 58 (R): N 124.411 124.411 119.993 4.418 RESID 58 (R): HA 3.508 3.508 3.592 -0.084 RESID 58 (R): CA 56.145 56.145 58.074 -1.929 RESID 58 (R): CB 27.957 27.957 29.120 -1.163 RESID 58 (R): H 8.454 8.454 7.573 0.881 RESID 59 (R): HA 4.354 4.354 4.047 0.307 RESID 59 (R): CA 60.459 60.459 59.049 1.410 RESID 59 (R): CB 32.018 32.018 30.213 1.805 RESID 60 (A): N 121.683 121.683 121.650 0.033 RESID 60 (A): HA 4.195 4.195 4.113 0.082 RESID 60 (A): CA 54.946 54.946 55.067 -0.121 RESID 60 (A): CB 17.671 17.671 18.039 -0.368 RESID 60 (A): H 7.524 7.524 8.156 -0.632 RESID 61 (K): N 118.243 118.243 119.599 -1.356 RESID 61 (K): HA 4.026 4.026 3.958 0.068 RESID 61 (K): CA 58.604 58.604 59.161 -0.557 RESID 61 (K): CB 32.727 32.727 32.367 0.360 RESID 61 (K): H 7.352 7.352 7.356 -0.004 RESID 62 (W): N 121.102 121.102 120.076 1.026 RESID 62 (W): HA 4.643 4.643 4.286 0.357 RESID 62 (W): CA 58.923 58.923 60.973 -2.050 RESID 62 (W): CB 29.586 29.586 29.398 0.188 RESID 62 (W): H 7.934 7.934 7.728 0.206 RESID 63 (K): N 118.454 118.454 117.682 0.772 RESID 63 (K): HA 3.657 3.657 3.417 0.240 RESID 63 (K): CA 57.708 57.708 59.605 -1.897 RESID 63 (K): CB 32.673 32.673 31.833 0.840 RESID 63 (K): H 8.328 8.328 7.958 0.370 RESID 64 (R): N 119.371 119.371 117.520 1.851 RESID 64 (R): HA 4.094 4.094 4.181 -0.087 RESID 64 (R): CA 57.575 57.575 57.295 0.280 RESID 64 (R): CB 30.042 30.042 29.747 0.295 RESID 64 (R): H 7.605 7.605 7.687 -0.082 RESID 65 (I): N 120.717 120.717 120.252 0.465 RESID 65 (I): HA 3.994 3.994 3.838 0.156 RESID 65 (I): CA 62.122 62.122 64.216 -2.094 RESID 65 (I): CB 38.200 38.200 38.271 -0.071 RESID 65 (I): H 7.933 7.933 7.129 0.804 RESID 66 (K): N 123.684 123.684 118.976 4.708 RESID 66 (K): HA 4.140 4.140 4.044 0.096 RESID 66 (K): CA 56.691 56.691 58.763 -2.072 RESID 66 (K): CB 32.356 32.356 32.568 -0.212 RESID 66 (K): H 8.180 8.180 8.142 0.038 RESID 67 (A): N 123.678 123.678 119.563 4.115 RESID 67 (A): HA 4.274 4.274 4.506 -0.232 RESID 67 (A): CA 52.548 52.548 51.764 0.784 RESID 67 (A): CB 19.080 19.080 19.971 -0.891 RESID 67 (A): H 7.959 7.959 7.367 0.592 RESID 68 (G): N 107.345 107.345 108.311 -0.966 RESID 68 (G): CA 45.274 45.274 45.297 -0.023 RESID 68 (G): H 8.157 8.157 8.266 -0.109 RESID 69 (N): N 118.854 118.854 119.454 -0.600 RESID 69 (N): HA 4.757 4.757 4.714 0.043 RESID 69 (N): CA 53.066 53.066 53.548 -0.482 RESID 69 (N): CB 38.948 38.948 37.389 1.559 RESID 69 (N): H 8.230 8.230 8.184 0.046 RESID 70 (V): N 119.499 119.499 118.810 0.689 RESID 70 (V): HA 4.206 4.206 4.181 0.025 RESID 70 (V): CA 62.062 62.062 61.147 0.915 RESID 70 (V): CB 32.804 32.804 32.123 0.681 RESID 70 (V): H 8.109 8.109 7.849 0.260 N HA C CA CB H RESID 4 (G): 1.375 ----- ----- 0.513 ----- 0.296 RESID 5 (G): 2.504 ----- ----- 0.680 ----- 0.057 RESID 6 (K): 1.083 -0.446 ----- 0.627 -1.605 0.005 RESID 7 (S): -1.101 -0.723 ----- 1.265 -1.913 -0.146 RESID 8 (R): 3.466 0.397 ----- -1.704 0.818 -0.416 RESID 9 (R): 3.681 0.331 ----- -1.910 1.940 -0.383 RESID 10 (R): 5.210 0.261 ----- -1.978 2.735 0.287 RESID 11 (R): 6.638 -0.152 ----- 0.119 -0.530 0.211 RESID 12 (T): 2.781 -0.346 ----- 0.720 -0.841 0.869 RESID 13 (A): 3.835 0.265 ----- -1.767 0.624 -0.126 RESID 14 (F): 4.862 -0.138 ----- 0.385 -0.948 0.466 RESID 15 (T): 0.093 -0.266 ----- -0.049 -0.130 0.142 RESID 16 (S): -0.158 -0.416 ----- -0.209 -1.100 0.431 RESID 17 (E): -1.233 0.100 ----- 0.780 -0.290 0.945 RESID 18 (Q): 0.345 -0.129 ----- -0.003 -0.850 0.001 RESID 19 (L): -1.886 -0.183 ----- 0.791 -0.253 0.284 RESID 20 (L): -1.672 0.034 ----- -0.163 -0.088 -0.169 RESID 21 (E): -0.383 0.095 ----- -1.073 0.342 -0.518 RESID 22 (L): 2.930 -0.425 ----- 0.467 -2.742 0.728 RESID 23 (E): 0.656 0.144 ----- -0.044 -0.282 0.296 RESID 24 (K): 1.474 -0.003 ----- 0.417 -0.275 0.249 RESID 25 (E): 1.962 -0.062 ----- 0.788 -1.120 -0.008 RESID 26 (F): -5.525 -0.255 ----- -1.644 3.025 -0.512 RESID 27 (H): -3.354 -0.090 ----- -1.592 -1.662 0.059 RESID 28 (C): 1.336 -0.257 ----- -1.385 0.912 0.095 RESID 29 (K): 0.720 0.058 ----- 0.797 2.590 0.816 RESID 30 (K): -3.003 -0.069 ----- -0.850 -0.200 -0.820 RESID 31 (Y): -5.803 -0.262 ----- -0.456 0.945 -0.412 RESID 32 (L): -3.199 0.326 ----- -1.979 2.320 0.078 RESID 33 (S): 2.226 0.081 ----- -1.018 0.159 0.299 RESID 34 (L): -0.458 -0.039 ----- 0.385 -0.593 0.087 RESID 35 (T): -0.204 -0.014 ----- -1.517 0.183 -0.280 RESID 36 (E): 1.284 -0.016 ----- -1.043 1.178 -0.828 RESID 37 (R): -0.489 -0.147 ----- 0.618 0.631 0.309 RESID 38 (S): -1.072 -0.038 ----- 0.253 -0.211 -0.082 RESID 39 (Q): 1.121 0.050 ----- -0.116 -0.567 -0.273 RESID 40 (I): 1.900 0.231 ----- -0.498 0.582 -0.202 RESID 41 (A): -0.458 -0.200 ----- 0.709 -0.476 0.261 RESID 42 (H): -3.937 0.166 ----- -1.456 -0.992 0.251 RESID 43 (A): -1.010 -0.001 ----- -0.067 -0.457 0.365 RESID 44 (L): -1.310 0.104 ----- -0.383 1.111 0.164 RESID 45 (K): 3.296 0.128 ----- -0.338 -1.081 0.371 RESID 46 (L): 1.791 0.323 ----- -1.092 3.267 0.822 RESID 47 (S): 1.896 0.101 ----- -0.048 -1.569 0.808 RESID 48 (E): 0.485 -0.396 ----- 1.315 -0.511 0.270 RESID 49 (V): -1.978 0.056 ----- -0.917 0.400 -0.037 RESID 50 (Q): ----- 0.059 ----- -0.205 1.110 0.010 RESID 51 (V): -1.272 -0.122 ----- 0.590 0.731 -1.028 RESID 52 (K): 0.093 0.219 ----- 0.163 0.950 0.740 RESID 53 (I): 1.311 0.075 ----- -0.870 0.172 0.300 RESID 54 (W): 0.235 -0.109 ----- 1.431 -0.823 0.145 RESID 55 (F): 1.379 -0.214 ----- 0.838 0.689 -0.032 RESID 56 (Q): 0.976 0.174 ----- -0.315 0.217 -0.740 RESID 57 (N): 1.284 0.032 ----- -0.908 -0.447 0.544 RESID 58 (R): 4.418 -0.084 ----- -1.929 -1.163 0.881 RESID 59 (R): ----- 0.307 ----- 1.410 1.805 ----- RESID 60 (A): 0.033 0.082 ----- -0.121 -0.368 -0.632 RESID 61 (K): -1.356 0.068 ----- -0.557 0.360 -0.004 RESID 62 (W): 1.026 0.357 ----- -2.050 0.188 0.206 RESID 63 (K): 0.772 0.240 ----- -1.897 0.840 0.370 RESID 64 (R): 1.851 -0.087 ----- 0.280 0.295 -0.082 RESID 65 (I): 0.465 0.156 ----- -2.094 -0.071 0.804 RESID 66 (K): 4.708 0.096 ----- -2.072 -0.212 0.038 RESID 67 (A): 4.115 -0.232 ----- 0.784 -0.891 0.592 RESID 68 (G): -0.966 ----- ----- -0.023 ----- -0.109 RESID 69 (N): -0.600 0.043 ----- -0.482 1.559 0.046 RESID 70 (V): 0.689 0.025 ----- 0.915 0.681 0.260 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 65 Average Difference: -0.614 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 65 Average Difference: 0.013 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 68 Average Difference: 0.302 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 65 Average Difference: -0.117 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 66 Average Difference: -0.112 +/- 0.440 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.488 -0.048 RESID 3 (P): CA 63.301 63.301 62.784 0.517 RESID 3 (P): CB 31.870 31.870 32.552 -0.682 RESID 4 (G): N 109.613 109.613 106.915 2.698 RESID 4 (G): CA 45.244 45.244 43.994 1.250 RESID 4 (G): H 8.536 8.536 8.261 0.275 RESID 5 (G): N 108.797 108.797 107.457 1.340 RESID 5 (G): CA 45.252 45.252 44.853 0.399 RESID 5 (G): H 8.298 8.298 8.345 -0.047 RESID 6 (K): N 120.988 120.988 118.829 2.159 RESID 6 (K): HA 3.947 3.947 3.974 -0.027 RESID 6 (K): CA 57.258 57.258 56.979 0.279 RESID 6 (K): CB 32.910 32.910 32.561 0.349 RESID 6 (K): H 8.313 8.313 8.282 0.031 RESID 7 (S): N 116.912 116.912 114.903 2.009 RESID 7 (S): HA 4.420 4.420 4.654 -0.234 RESID 7 (S): CA 58.338 58.338 58.234 0.104 RESID 7 (S): CB 63.540 63.540 64.623 -1.083 RESID 7 (S): H 8.345 8.345 8.299 0.046 RESID 8 (R): N 123.496 123.496 123.750 -0.254 RESID 8 (R): HA 4.339 4.339 4.671 -0.332 RESID 8 (R): CA 56.038 56.038 56.706 -0.669 RESID 8 (R): CB 30.596 30.596 32.345 -1.749 RESID 8 (R): H 8.410 8.410 8.433 -0.023 RESID 9 (R): N 122.569 122.569 120.411 2.158 RESID 9 (R): HA 4.308 4.308 4.446 -0.138 RESID 9 (R): CA 55.979 55.979 56.185 -0.206 RESID 9 (R): CB 30.700 30.700 31.810 -1.110 RESID 9 (R): H 8.340 8.340 8.759 -0.419 RESID 10 (R): N 123.464 123.464 120.067 3.397 RESID 10 (R): HA 4.328 4.328 3.987 0.341 RESID 10 (R): CA 55.926 55.926 57.147 -1.221 RESID 10 (R): CB 30.821 30.821 28.616 2.205 RESID 10 (R): H 8.457 8.457 8.347 0.110 RESID 11 (R): N 123.477 123.477 119.273 4.204 RESID 11 (R): HA 4.389 4.389 4.582 -0.193 RESID 11 (R): CA 55.969 55.969 54.721 1.248 RESID 11 (R): CB 30.839 30.839 32.503 -1.664 RESID 11 (R): H 8.540 8.540 8.082 0.458 RESID 12 (T): N 116.338 116.338 114.160 2.178 RESID 12 (T): HA 4.289 4.289 4.042 0.247 RESID 12 (T): CA 61.393 61.393 63.163 -1.770 RESID 12 (T): CB 69.660 69.660 69.361 0.299 RESID 12 (T): H 8.249 8.249 8.133 0.116 RESID 13 (A): N 127.182 127.182 122.972 4.210 RESID 13 (A): HA 4.305 4.305 4.016 0.289 RESID 13 (A): CA 52.024 52.024 53.633 -1.609 RESID 13 (A): CB 19.654 19.654 19.083 0.571 RESID 13 (A): H 8.275 8.275 8.394 -0.119 RESID 14 (F): N 118.661 118.661 115.667 2.994 RESID 14 (F): HA 4.963 4.963 5.065 -0.102 RESID 14 (F): CA 56.258 56.258 55.734 0.524 RESID 14 (F): CB 40.719 40.719 42.177 -1.458 RESID 14 (F): H 8.060 8.060 7.666 0.394 RESID 15 (T): N 113.672 113.672 114.632 -0.960 RESID 15 (T): HA 4.522 4.522 4.700 -0.178 RESID 15 (T): CA 60.272 60.272 60.160 0.112 RESID 15 (T): CB 70.919 70.919 70.713 0.205 RESID 15 (T): H 9.139 9.139 9.052 0.087 RESID 16 (S): N 116.722 116.722 116.096 0.626 RESID 16 (S): HA 3.934 3.934 4.089 -0.155 RESID 16 (S): CA 62.071 62.071 63.229 -1.158 RESID 16 (S): CB 61.814 61.814 62.788 -0.974 RESID 16 (S): H 9.094 9.094 8.722 0.372 RESID 17 (E): N 120.784 120.784 120.807 -0.023 RESID 17 (E): HA 4.022 4.022 4.022 0.000 RESID 17 (E): CA 60.127 60.127 59.520 0.607 RESID 17 (E): CB 29.108 29.108 29.238 -0.130 RESID 17 (E): H 8.673 8.673 8.491 0.182 RESID 18 (Q): N 118.707 118.707 119.751 -1.044 RESID 18 (Q): HA 3.809 3.809 4.022 -0.213 RESID 18 (Q): CA 58.961 58.961 58.849 0.112 RESID 18 (Q): CB 27.980 27.980 28.899 -0.919 RESID 18 (Q): H 7.748 7.748 7.549 0.199 RESID 19 (L): N 117.129 117.129 120.088 -2.959 RESID 19 (L): HA 3.629 3.629 3.670 -0.041 RESID 19 (L): CA 57.795 57.795 57.685 0.110 RESID 19 (L): CB 41.611 41.611 41.724 -0.113 RESID 19 (L): H 8.109 8.109 8.505 -0.396 RESID 20 (L): N 119.459 119.459 119.811 -0.352 RESID 20 (L): HA 4.002 4.002 3.919 0.083 RESID 20 (L): CA 58.003 58.003 58.387 -0.384 RESID 20 (L): CB 41.958 41.958 41.856 0.102 RESID 20 (L): H 7.948 7.948 8.460 -0.512 RESID 21 (E): N 118.593 118.593 118.014 0.579 RESID 21 (E): HA 4.086 4.086 4.030 0.056 RESID 21 (E): CA 58.430 58.430 59.153 -0.723 RESID 21 (E): CB 29.672 29.672 29.394 0.278 RESID 21 (E): H 7.564 7.564 7.856 -0.292 RESID 22 (L): N 122.405 122.405 120.097 2.308 RESID 22 (L): HA 3.516 3.516 3.945 -0.429 RESID 22 (L): CA 58.229 58.229 57.574 0.655 RESID 22 (L): CB 37.996 37.996 40.860 -2.864 RESID 22 (L): H 8.148 8.148 7.781 0.367 RESID 23 (E): N 118.202 118.202 118.184 0.018 RESID 23 (E): HA 4.282 4.282 4.099 0.183 RESID 23 (E): CA 58.816 58.816 59.325 -0.509 RESID 23 (E): CB 28.954 28.954 29.033 -0.079 RESID 23 (E): H 7.853 7.853 8.008 -0.155 RESID 24 (K): N 120.955 120.955 119.788 1.167 RESID 24 (K): HA 4.026 4.026 3.972 0.054 RESID 24 (K): CA 59.854 59.854 59.690 0.164 RESID 24 (K): CB 32.290 32.290 32.450 -0.161 RESID 24 (K): H 7.828 7.828 7.445 0.383 RESID 25 (E): N 120.791 120.791 117.221 3.570 RESID 25 (E): HA 4.259 4.259 4.297 -0.038 RESID 25 (E): CA 58.720 58.720 57.810 0.910 RESID 25 (E): CB 28.575 28.575 29.820 -1.245 RESID 25 (E): H 8.153 8.153 7.867 0.286 RESID 26 (F): N 115.094 115.094 120.377 -5.283 RESID 26 (F): HA 4.492 4.492 4.840 -0.348 RESID 26 (F): CA 56.446 56.446 59.551 -3.105 RESID 26 (F): CB 41.822 41.822 40.117 1.705 RESID 26 (F): H 7.404 7.404 7.745 -0.341 RESID 27 (H): N 115.592 115.592 119.612 -4.020 RESID 27 (H): HA 4.053 4.053 4.137 -0.084 RESID 27 (H): CA 58.490 58.490 60.498 -2.008 RESID 27 (H): CB 28.830 28.830 30.181 -1.351 RESID 27 (H): H 8.057 8.057 8.346 -0.289 RESID 28 (C): N 116.364 116.364 115.956 0.408 RESID 28 (C): HA 4.025 4.025 4.284 -0.259 RESID 28 (C): CA 58.623 58.623 59.272 -0.649 RESID 28 (C): CB 29.921 29.921 28.801 1.120 RESID 28 (C): H 7.972 7.972 8.484 -0.512 RESID 29 (K): N 122.054 122.054 122.774 -0.720 RESID 29 (K): HA 4.300 4.300 4.270 0.030 RESID 29 (K): CA 56.241 56.241 56.061 0.180 RESID 29 (K): CB 35.189 35.189 32.170 3.019 RESID 29 (K): H 8.521 8.521 8.259 0.262 RESID 30 (K): N 118.250 118.250 122.307 -4.057 RESID 30 (K): HA 3.703 3.703 3.343 0.360 RESID 30 (K): CA 55.817 55.817 56.425 -0.608 RESID 30 (K): CB 32.454 32.454 31.974 0.480 RESID 30 (K): H 7.830 7.830 8.538 -0.708 RESID 31 (Y): N 112.854 112.854 115.971 -3.117 RESID 31 (Y): HA 4.480 4.480 4.772 -0.292 RESID 31 (Y): CA 56.372 56.372 56.898 -0.526 RESID 31 (Y): CB 41.159 41.159 41.623 -0.465 RESID 31 (Y): H 7.294 7.294 7.478 -0.184 RESID 32 (L): N 122.615 122.615 123.770 -1.155 RESID 32 (L): HA 4.710 4.710 4.652 0.058 RESID 32 (L): CA 52.902 52.902 54.077 -1.175 RESID 32 (L): CB 44.626 44.626 43.387 1.239 RESID 32 (L): H 8.426 8.426 8.524 -0.098 RESID 33 (S): N 119.224 119.224 117.983 1.241 RESID 33 (S): HA 4.583 4.583 4.443 0.140 RESID 33 (S): CA 56.483 56.483 57.819 -1.336 RESID 33 (S): CB 65.258 65.258 64.137 1.121 RESID 33 (S): H 9.322 9.322 8.454 0.868 RESID 34 (L): N 121.601 121.601 122.773 -1.172 RESID 34 (L): HA 3.977 3.977 4.068 -0.091 RESID 34 (L): CA 58.871 58.871 58.041 0.830 RESID 34 (L): CB 41.363 41.363 41.692 -0.329 RESID 34 (L): H 8.808 8.808 8.557 0.251 RESID 35 (T): N 113.816 113.816 114.242 -0.426 RESID 35 (T): HA 3.944 3.944 3.970 -0.026 RESID 35 (T): CA 65.721 65.721 65.962 -0.241 RESID 35 (T): CB 68.367 68.367 67.873 0.494 RESID 35 (T): H 8.104 8.104 8.242 -0.138 RESID 36 (E): N 123.125 123.125 121.293 1.832 RESID 36 (E): HA 3.977 3.977 4.031 -0.054 RESID 36 (E): CA 58.878 58.878 59.471 -0.593 RESID 36 (E): CB 30.407 30.407 28.770 1.637 RESID 36 (E): H 7.691 7.691 8.552 -0.861 RESID 37 (R): N 119.258 119.258 119.475 -0.217 RESID 37 (R): HA 3.756 3.756 3.945 -0.189 RESID 37 (R): CA 60.021 60.021 59.337 0.684 RESID 37 (R): CB 30.855 30.855 30.111 0.744 RESID 37 (R): H 8.726 8.726 7.791 0.935 RESID 38 (S): N 113.573 113.573 115.027 -1.454 RESID 38 (S): HA 4.073 4.073 4.107 -0.034 RESID 38 (S): CA 61.865 61.865 61.617 0.248 RESID 38 (S): CB 62.685 62.685 62.714 -0.029 RESID 38 (S): H 8.039 8.039 7.725 0.314 RESID 39 (Q): N 121.912 121.912 120.591 1.321 RESID 39 (Q): HA 4.115 4.115 3.962 0.153 RESID 39 (Q): CA 59.085 59.085 59.175 -0.090 RESID 39 (Q): CB 28.167 28.167 28.776 -0.609 RESID 39 (Q): H 8.033 8.033 7.596 0.437 RESID 40 (I): N 121.716 121.716 120.089 1.627 RESID 40 (I): HA 3.879 3.879 3.579 0.300 RESID 40 (I): CA 64.361 64.361 65.372 -1.011 RESID 40 (I): CB 38.129 38.129 37.487 0.642 RESID 40 (I): H 8.205 8.205 8.576 -0.371 RESID 41 (A): N 122.005 122.005 122.957 -0.952 RESID 41 (A): HA 3.663 3.663 3.920 -0.257 RESID 41 (A): CA 55.947 55.947 55.336 0.611 RESID 41 (A): CB 17.516 17.516 18.144 -0.628 RESID 41 (A): H 8.301 8.301 7.935 0.366 RESID 42 (H): N 114.193 114.193 117.946 -3.753 RESID 42 (H): HA 4.394 4.394 4.269 0.125 RESID 42 (H): CA 58.649 58.649 58.707 -0.058 RESID 42 (H): CB 28.871 28.871 29.997 -1.126 RESID 42 (H): H 8.091 8.091 8.444 -0.353 RESID 43 (A): N 122.121 122.121 123.171 -1.050 RESID 43 (A): HA 4.066 4.066 4.151 -0.085 RESID 43 (A): CA 54.856 54.856 54.856 -0.000 RESID 43 (A): CB 18.317 18.317 18.810 -0.493 RESID 43 (A): H 8.167 8.167 8.048 0.119 RESID 44 (L): N 114.117 114.117 115.699 -1.582 RESID 44 (L): HA 4.327 4.327 4.421 -0.094 RESID 44 (L): CA 54.171 54.171 54.235 -0.064 RESID 44 (L): CB 42.472 42.472 41.922 0.550 RESID 44 (L): H 8.037 8.037 7.738 0.299 RESID 45 (K): N 117.081 117.081 116.994 0.087 RESID 45 (K): HA 3.948 3.948 3.872 0.076 RESID 45 (K): CA 57.214 57.214 57.200 0.014 RESID 45 (K): CB 28.359 28.359 30.916 -2.557 RESID 45 (K): H 7.806 7.806 7.393 0.413 RESID 46 (L): N 119.781 119.781 118.586 1.195 RESID 46 (L): HA 4.779 4.779 4.289 0.490 RESID 46 (L): CA 52.375 52.375 55.508 -3.134 RESID 46 (L): CB 47.430 47.430 43.184 4.246 RESID 46 (L): H 8.393 8.393 8.081 0.312 RESID 47 (S): N 114.982 114.982 112.314 2.668 RESID 47 (S): HA 4.772 4.772 4.747 0.025 RESID 47 (S): CA 56.659 56.659 56.467 0.192 RESID 47 (S): CB 64.905 64.905 65.650 -0.744 RESID 47 (S): H 8.817 8.817 8.078 0.739 RESID 48 (E): N 122.917 122.917 122.921 -0.004 RESID 48 (E): HA 3.663 3.663 4.038 -0.375 RESID 48 (E): CA 61.142 61.142 60.051 1.091 RESID 48 (E): CB 28.993 28.993 29.489 -0.496 RESID 48 (E): H 9.232 9.232 9.047 0.185 RESID 49 (V): N 118.250 118.250 120.428 -2.178 RESID 49 (V): HA 3.770 3.770 3.785 -0.015 RESID 49 (V): CA 65.693 65.693 66.585 -0.892 RESID 49 (V): CB 31.820 31.820 31.401 0.419 RESID 49 (V): H 8.015 8.015 8.156 -0.141 RESID 50 (Q): HA 4.155 4.155 4.184 -0.029 RESID 50 (Q): CA 59.241 59.241 59.220 0.021 RESID 50 (Q): CB 29.517 29.517 28.228 1.289 RESID 50 (Q): H 7.714 7.714 7.765 -0.051 RESID 51 (V): N 119.155 119.155 120.576 -1.421 RESID 51 (V): HA 3.693 3.693 3.830 -0.137 RESID 51 (V): CA 67.404 67.404 66.781 0.623 RESID 51 (V): CB 32.193 32.193 31.447 0.746 RESID 51 (V): H 7.705 7.705 7.869 -0.164 RESID 52 (K): N 121.165 121.165 120.905 0.260 RESID 52 (K): HA 4.273 4.273 4.029 0.244 RESID 52 (K): CA 59.846 59.846 60.082 -0.236 RESID 52 (K): CB 33.195 33.195 32.479 0.716 RESID 52 (K): H 8.545 8.545 8.236 0.309 RESID 53 (I): N 120.436 120.436 118.711 1.725 RESID 53 (I): HA 3.829 3.829 3.771 0.058 RESID 53 (I): CA 64.231 64.231 65.063 -0.832 RESID 53 (I): CB 37.978 37.978 37.866 0.112 RESID 53 (I): H 8.733 8.733 8.515 0.218 RESID 54 (W): N 122.076 122.076 121.892 0.184 RESID 54 (W): HA 4.014 4.014 4.079 -0.065 RESID 54 (W): CA 63.402 63.402 61.655 1.747 RESID 54 (W): CB 28.857 28.857 29.508 -0.650 RESID 54 (W): H 8.522 8.522 8.259 0.263 RESID 55 (F): N 119.314 119.314 118.363 0.951 RESID 55 (F): HA 3.718 3.718 4.023 -0.305 RESID 55 (F): CA 63.373 63.373 62.334 1.039 RESID 55 (F): CB 39.325 39.325 38.585 0.740 RESID 55 (F): H 9.087 9.087 9.238 -0.151 RESID 56 (Q): N 119.067 119.067 119.436 -0.369 RESID 56 (Q): HA 3.995 3.995 3.886 0.109 RESID 56 (Q): CA 59.478 59.478 59.493 -0.015 RESID 56 (Q): CB 28.528 28.528 28.365 0.163 RESID 56 (Q): H 8.148 8.148 8.508 -0.360 RESID 57 (N): N 119.662 119.662 117.913 1.749 RESID 57 (N): HA 4.354 4.354 4.330 0.024 RESID 57 (N): CA 55.317 55.317 55.980 -0.663 RESID 57 (N): CB 37.725 37.725 37.998 -0.273 RESID 57 (N): H 8.396 8.396 7.943 0.453 RESID 58 (R): N 124.411 124.411 120.570 3.841 RESID 58 (R): HA 3.508 3.508 3.523 -0.015 RESID 58 (R): CA 56.145 56.145 58.367 -2.222 RESID 58 (R): CB 27.957 27.957 28.910 -0.953 RESID 58 (R): H 8.454 8.454 7.645 0.809 RESID 59 (R): HA 4.354 4.354 4.101 0.254 RESID 59 (R): CA 60.459 60.459 59.503 0.956 RESID 59 (R): CB 32.018 32.018 30.065 1.953 RESID 60 (A): N 121.683 121.683 121.266 0.417 RESID 60 (A): HA 4.195 4.195 4.141 0.054 RESID 60 (A): CA 54.946 54.946 55.072 -0.126 RESID 60 (A): CB 17.671 17.671 18.293 -0.622 RESID 60 (A): H 7.524 7.524 7.659 -0.135 RESID 61 (K): N 118.243 118.243 118.283 -0.040 RESID 61 (K): HA 4.026 4.026 3.981 0.045 RESID 61 (K): CA 58.604 58.604 58.747 -0.143 RESID 61 (K): CB 32.727 32.727 32.057 0.670 RESID 61 (K): H 7.352 7.352 7.754 -0.402 RESID 62 (W): N 121.102 121.102 123.026 -1.924 RESID 62 (W): HA 4.643 4.643 4.293 0.350 RESID 62 (W): CA 58.923 58.923 60.816 -1.893 RESID 62 (W): CB 29.586 29.586 29.430 0.156 RESID 62 (W): H 7.934 7.934 8.566 -0.632 RESID 63 (K): N 118.454 118.454 117.274 1.180 RESID 63 (K): HA 3.657 3.657 3.514 0.143 RESID 63 (K): CA 57.708 57.708 59.500 -1.792 RESID 63 (K): CB 32.673 32.673 31.792 0.881 RESID 63 (K): H 8.328 8.328 7.757 0.571 RESID 64 (R): N 119.371 119.371 115.365 4.006 RESID 64 (R): HA 4.094 4.094 4.153 -0.059 RESID 64 (R): CA 57.575 57.575 57.158 0.417 RESID 64 (R): CB 30.042 30.042 29.830 0.212 RESID 64 (R): H 7.605 7.605 7.497 0.108 RESID 65 (I): N 120.717 120.717 117.204 3.513 RESID 65 (I): HA 3.994 3.994 4.140 -0.146 RESID 65 (I): CA 62.122 62.122 63.089 -0.967 RESID 65 (I): CB 38.200 38.200 39.493 -1.293 RESID 65 (I): H 7.933 7.933 7.721 0.212 RESID 66 (K): N 123.684 123.684 120.246 3.438 RESID 66 (K): HA 4.140 4.140 4.072 0.068 RESID 66 (K): CA 56.691 56.691 58.194 -1.504 RESID 66 (K): CB 32.356 32.356 31.791 0.565 RESID 66 (K): H 8.180 8.180 8.025 0.155 RESID 67 (A): N 123.678 123.678 123.633 0.045 RESID 67 (A): HA 4.274 4.274 4.316 -0.042 RESID 67 (A): CA 52.548 52.548 51.837 0.711 RESID 67 (A): CB 19.080 19.080 16.811 2.269 RESID 67 (A): H 7.959 7.959 7.606 0.353 RESID 68 (G): N 107.345 107.345 108.735 -1.390 RESID 68 (G): CA 45.274 45.274 45.604 -0.330 RESID 68 (G): H 8.157 8.157 7.972 0.185 RESID 69 (N): N 118.854 118.854 117.526 1.328 RESID 69 (N): HA 4.757 4.757 4.828 -0.071 RESID 69 (N): CA 53.066 53.066 53.024 0.042 RESID 69 (N): CB 38.948 38.948 39.698 -0.750 RESID 69 (N): H 8.230 8.230 8.335 -0.105 RESID 70 (V): N 119.499 119.499 116.134 3.365 RESID 70 (V): HA 4.206 4.206 4.247 -0.041 RESID 70 (V): CA 62.062 62.062 63.655 -1.593 RESID 70 (V): CB 32.804 32.804 32.083 0.721 RESID 70 (V): H 8.109 8.109 8.036 0.073 N HA C CA CB H RESID 4 (G): 2.698 ----- ----- 1.250 ----- 0.275 RESID 5 (G): 1.340 ----- ----- 0.399 ----- -0.047 RESID 6 (K): 2.159 -0.027 ----- 0.279 0.349 0.031 RESID 7 (S): 2.009 -0.234 ----- 0.104 -1.083 0.046 RESID 8 (R): -0.254 -0.332 ----- -0.669 -1.749 -0.023 RESID 9 (R): 2.158 -0.138 ----- -0.206 -1.110 -0.419 RESID 10 (R): 3.397 0.341 ----- -1.221 2.205 0.110 RESID 11 (R): 4.204 -0.193 ----- 1.248 -1.664 0.458 RESID 12 (T): 2.178 0.247 ----- -1.770 0.299 0.116 RESID 13 (A): 4.210 0.289 ----- -1.609 0.571 -0.119 RESID 14 (F): 2.994 -0.102 ----- 0.524 -1.458 0.394 RESID 15 (T): -0.960 -0.178 ----- 0.112 0.205 0.087 RESID 16 (S): 0.626 -0.155 ----- -1.158 -0.974 0.372 RESID 17 (E): -0.023 0.000 ----- 0.607 -0.130 0.182 RESID 18 (Q): -1.044 -0.213 ----- 0.112 -0.919 0.199 RESID 19 (L): -2.959 -0.041 ----- 0.110 -0.113 -0.396 RESID 20 (L): -0.352 0.083 ----- -0.384 0.102 -0.512 RESID 21 (E): 0.579 0.056 ----- -0.723 0.278 -0.292 RESID 22 (L): 2.308 -0.429 ----- 0.655 -2.864 0.367 RESID 23 (E): 0.018 0.183 ----- -0.509 -0.079 -0.155 RESID 24 (K): 1.167 0.054 ----- 0.164 -0.161 0.383 RESID 25 (E): 3.570 -0.038 ----- 0.910 -1.245 0.286 RESID 26 (F): -5.283 -0.348 ----- -3.105 1.705 -0.341 RESID 27 (H): -4.020 -0.084 ----- -2.008 -1.351 -0.289 RESID 28 (C): 0.408 -0.259 ----- -0.649 1.120 -0.512 RESID 29 (K): -0.720 0.030 ----- 0.180 3.019 0.262 RESID 30 (K): -4.057 0.360 ----- -0.608 0.480 -0.708 RESID 31 (Y): -3.117 -0.292 ----- -0.526 -0.465 -0.184 RESID 32 (L): -1.155 0.058 ----- -1.175 1.239 -0.098 RESID 33 (S): 1.241 0.140 ----- -1.336 1.121 0.868 RESID 34 (L): -1.172 -0.091 ----- 0.830 -0.329 0.251 RESID 35 (T): -0.426 -0.026 ----- -0.241 0.494 -0.138 RESID 36 (E): 1.832 -0.054 ----- -0.593 1.637 -0.861 RESID 37 (R): -0.217 -0.189 ----- 0.684 0.744 0.935 RESID 38 (S): -1.454 -0.034 ----- 0.248 -0.029 0.314 RESID 39 (Q): 1.321 0.153 ----- -0.090 -0.609 0.437 RESID 40 (I): 1.627 0.300 ----- -1.011 0.642 -0.371 RESID 41 (A): -0.952 -0.257 ----- 0.611 -0.628 0.366 RESID 42 (H): -3.753 0.125 ----- -0.058 -1.126 -0.353 RESID 43 (A): -1.050 -0.085 ----- -0.000 -0.493 0.119 RESID 44 (L): -1.582 -0.094 ----- -0.064 0.550 0.299 RESID 45 (K): 0.087 0.076 ----- 0.014 -2.557 0.413 RESID 46 (L): 1.195 0.490 ----- -3.134 4.246 0.312 RESID 47 (S): 2.668 0.025 ----- 0.192 -0.744 0.739 RESID 48 (E): -0.004 -0.375 ----- 1.091 -0.496 0.185 RESID 49 (V): -2.178 -0.015 ----- -0.892 0.419 -0.141 RESID 50 (Q): ----- -0.029 ----- 0.021 1.289 -0.051 RESID 51 (V): -1.421 -0.137 ----- 0.623 0.746 -0.164 RESID 52 (K): 0.260 0.244 ----- -0.236 0.716 0.309 RESID 53 (I): 1.725 0.058 ----- -0.832 0.112 0.218 RESID 54 (W): 0.184 -0.065 ----- 1.747 -0.650 0.263 RESID 55 (F): 0.951 -0.305 ----- 1.039 0.740 -0.151 RESID 56 (Q): -0.369 0.109 ----- -0.015 0.163 -0.360 RESID 57 (N): 1.749 0.024 ----- -0.663 -0.273 0.453 RESID 58 (R): 3.841 -0.015 ----- -2.222 -0.953 0.809 RESID 59 (R): ----- 0.254 ----- 0.956 1.953 ----- RESID 60 (A): 0.417 0.054 ----- -0.126 -0.622 -0.135 RESID 61 (K): -0.040 0.045 ----- -0.143 0.670 -0.402 RESID 62 (W): -1.924 0.350 ----- -1.893 0.156 -0.632 RESID 63 (K): 1.180 0.143 ----- -1.792 0.881 0.571 RESID 64 (R): 4.006 -0.059 ----- 0.417 0.212 0.108 RESID 65 (I): 3.513 -0.146 ----- -0.967 -1.293 0.212 RESID 66 (K): 3.438 0.068 ----- -1.504 0.565 0.155 RESID 67 (A): 0.045 -0.042 ----- 0.711 2.269 0.353 RESID 68 (G): -1.390 ----- ----- -0.330 ----- 0.185 RESID 69 (N): 1.328 -0.071 ----- 0.042 -0.750 -0.105 RESID 70 (V): 3.365 -0.041 ----- -1.593 0.721 0.073 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 65 Average Difference: -0.463 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 65 Average Difference: 0.014 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 68 Average Difference: 0.289 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 65 Average Difference: -0.077 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 66 Average Difference: -0.069 +/- 0.373 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.552 -0.112 RESID 3 (P): CA 63.301 63.301 62.727 0.574 RESID 3 (P): CB 31.870 31.870 32.438 -0.568 RESID 4 (G): N 109.613 109.613 107.507 2.106 RESID 4 (G): CA 45.244 45.244 44.686 0.558 RESID 4 (G): H 8.536 8.536 8.914 -0.378 RESID 5 (G): N 108.797 108.797 110.578 -1.781 RESID 5 (G): CA 45.252 45.252 44.732 0.520 RESID 5 (G): H 8.298 8.298 8.286 0.012 RESID 6 (K): N 120.988 120.988 117.739 3.249 RESID 6 (K): HA 3.947 3.947 4.105 -0.158 RESID 6 (K): CA 57.258 57.258 56.456 0.802 RESID 6 (K): CB 32.910 32.910 32.096 0.814 RESID 6 (K): H 8.313 8.313 8.298 0.015 RESID 7 (S): N 116.912 116.912 116.138 0.774 RESID 7 (S): HA 4.420 4.420 4.453 -0.033 RESID 7 (S): CA 58.338 58.338 59.003 -0.665 RESID 7 (S): CB 63.540 63.540 63.082 0.458 RESID 7 (S): H 8.345 8.345 8.070 0.275 RESID 8 (R): N 123.496 123.496 124.797 -1.301 RESID 8 (R): HA 4.339 4.339 4.474 -0.135 RESID 8 (R): CA 56.038 56.038 56.192 -0.154 RESID 8 (R): CB 30.596 30.596 31.196 -0.600 RESID 8 (R): H 8.410 8.410 8.747 -0.337 RESID 9 (R): N 122.569 122.569 116.504 6.065 RESID 9 (R): HA 4.308 4.308 4.581 -0.273 RESID 9 (R): CA 55.979 55.979 54.822 1.157 RESID 9 (R): CB 30.700 30.700 32.244 -1.544 RESID 9 (R): H 8.340 8.340 7.349 0.991 RESID 10 (R): N 123.464 123.464 123.378 0.086 RESID 10 (R): HA 4.328 4.328 4.197 0.131 RESID 10 (R): CA 55.926 55.926 57.040 -1.114 RESID 10 (R): CB 30.821 30.821 28.600 2.221 RESID 10 (R): H 8.457 8.457 8.769 -0.312 RESID 11 (R): N 123.477 123.477 120.714 2.763 RESID 11 (R): HA 4.389 4.389 4.464 -0.075 RESID 11 (R): CA 55.969 55.969 55.898 0.071 RESID 11 (R): CB 30.839 30.839 34.070 -3.231 RESID 11 (R): H 8.540 8.540 8.227 0.313 RESID 12 (T): N 116.338 116.338 117.272 -0.934 RESID 12 (T): HA 4.289 4.289 3.947 0.342 RESID 12 (T): CA 61.393 61.393 62.532 -1.139 RESID 12 (T): CB 69.660 69.660 68.861 0.799 RESID 12 (T): H 8.249 8.249 8.220 0.029 RESID 13 (A): N 127.182 127.182 129.660 -2.478 RESID 13 (A): HA 4.305 4.305 3.772 0.533 RESID 13 (A): CA 52.024 52.024 53.915 -1.891 RESID 13 (A): CB 19.654 19.654 18.567 1.087 RESID 13 (A): H 8.275 8.275 8.527 -0.252 RESID 14 (F): N 118.661 118.661 117.714 0.947 RESID 14 (F): HA 4.963 4.963 4.860 0.103 RESID 14 (F): CA 56.258 56.258 56.007 0.251 RESID 14 (F): CB 40.719 40.719 42.719 -2.000 RESID 14 (F): H 8.060 8.060 7.929 0.131 RESID 15 (T): N 113.672 113.672 111.844 1.828 RESID 15 (T): HA 4.522 4.522 5.028 -0.506 RESID 15 (T): CA 60.272 60.272 59.447 0.825 RESID 15 (T): CB 70.919 70.919 71.120 -0.201 RESID 15 (T): H 9.139 9.139 8.322 0.817 RESID 16 (S): N 116.722 116.722 116.203 0.519 RESID 16 (S): HA 3.934 3.934 4.130 -0.196 RESID 16 (S): CA 62.071 62.071 62.355 -0.284 RESID 16 (S): CB 61.814 61.814 63.030 -1.216 RESID 16 (S): H 9.094 9.094 8.680 0.414 RESID 17 (E): N 120.784 120.784 122.077 -1.293 RESID 17 (E): HA 4.022 4.022 3.951 0.071 RESID 17 (E): CA 60.127 60.127 59.628 0.499 RESID 17 (E): CB 29.108 29.108 29.282 -0.174 RESID 17 (E): H 8.673 8.673 8.047 0.626 RESID 18 (Q): N 118.707 118.707 118.345 0.362 RESID 18 (Q): HA 3.809 3.809 4.027 -0.218 RESID 18 (Q): CA 58.961 58.961 58.586 0.375 RESID 18 (Q): CB 27.980 27.980 28.841 -0.861 RESID 18 (Q): H 7.748 7.748 7.894 -0.146 RESID 19 (L): N 117.129 117.129 120.568 -3.439 RESID 19 (L): HA 3.629 3.629 3.624 0.005 RESID 19 (L): CA 57.795 57.795 57.384 0.411 RESID 19 (L): CB 41.611 41.611 41.973 -0.362 RESID 19 (L): H 8.109 8.109 7.909 0.200 RESID 20 (L): N 119.459 119.459 120.207 -0.748 RESID 20 (L): HA 4.002 4.002 3.928 0.074 RESID 20 (L): CA 58.003 58.003 58.219 -0.216 RESID 20 (L): CB 41.958 41.958 41.216 0.742 RESID 20 (L): H 7.948 7.948 8.332 -0.384 RESID 21 (E): N 118.593 118.593 118.387 0.206 RESID 21 (E): HA 4.086 4.086 4.058 0.028 RESID 21 (E): CA 58.430 58.430 59.153 -0.723 RESID 21 (E): CB 29.672 29.672 29.125 0.547 RESID 21 (E): H 7.564 7.564 8.438 -0.874 RESID 22 (L): N 122.405 122.405 118.764 3.641 RESID 22 (L): HA 3.516 3.516 3.782 -0.266 RESID 22 (L): CA 58.229 58.229 56.921 1.308 RESID 22 (L): CB 37.996 37.996 40.888 -2.892 RESID 22 (L): H 8.148 8.148 7.176 0.972 RESID 23 (E): N 118.202 118.202 116.310 1.892 RESID 23 (E): HA 4.282 4.282 4.163 0.119 RESID 23 (E): CA 58.816 58.816 58.422 0.394 RESID 23 (E): CB 28.954 28.954 29.426 -0.472 RESID 23 (E): H 7.853 7.853 7.590 0.263 RESID 24 (K): N 120.955 120.955 121.836 -0.881 RESID 24 (K): HA 4.026 4.026 4.081 -0.055 RESID 24 (K): CA 59.854 59.854 59.677 0.177 RESID 24 (K): CB 32.290 32.290 32.389 -0.099 RESID 24 (K): H 7.828 7.828 7.559 0.269 RESID 25 (E): N 120.791 120.791 117.761 3.030 RESID 25 (E): HA 4.259 4.259 4.205 0.054 RESID 25 (E): CA 58.720 58.720 57.408 1.312 RESID 25 (E): CB 28.575 28.575 28.941 -0.366 RESID 25 (E): H 8.153 8.153 8.295 -0.142 RESID 26 (F): N 115.094 115.094 119.238 -4.144 RESID 26 (F): HA 4.492 4.492 4.585 -0.093 RESID 26 (F): CA 56.446 56.446 57.428 -0.982 RESID 26 (F): CB 41.822 41.822 39.384 2.438 RESID 26 (F): H 7.404 7.404 7.469 -0.065 RESID 27 (H): N 115.592 115.592 119.889 -4.297 RESID 27 (H): HA 4.053 4.053 4.105 -0.052 RESID 27 (H): CA 58.490 58.490 60.680 -2.190 RESID 27 (H): CB 28.830 28.830 30.384 -1.554 RESID 27 (H): H 8.057 8.057 8.273 -0.216 RESID 28 (C): N 116.364 116.364 116.200 0.164 RESID 28 (C): HA 4.025 4.025 4.208 -0.183 RESID 28 (C): CA 58.623 58.623 62.053 -3.430 RESID 28 (C): CB 29.921 29.921 27.750 2.171 RESID 28 (C): H 7.972 7.972 8.692 -0.720 RESID 29 (K): N 122.054 122.054 118.751 3.303 RESID 29 (K): HA 4.300 4.300 4.214 0.086 RESID 29 (K): CA 56.241 56.241 57.476 -1.235 RESID 29 (K): CB 35.189 35.189 33.060 2.129 RESID 29 (K): H 8.521 8.521 8.292 0.229 RESID 30 (K): N 118.250 118.250 118.403 -0.153 RESID 30 (K): HA 3.703 3.703 4.372 -0.669 RESID 30 (K): CA 55.817 55.817 56.967 -1.150 RESID 30 (K): CB 32.454 32.454 34.190 -1.736 RESID 30 (K): H 7.830 7.830 8.470 -0.640 RESID 31 (Y): N 112.854 112.854 119.459 -6.605 RESID 31 (Y): HA 4.480 4.480 4.780 -0.300 RESID 31 (Y): CA 56.372 56.372 56.802 -0.430 RESID 31 (Y): CB 41.159 41.159 39.522 1.637 RESID 31 (Y): H 7.294 7.294 7.946 -0.652 RESID 32 (L): N 122.615 122.615 126.322 -3.707 RESID 32 (L): HA 4.710 4.710 4.384 0.326 RESID 32 (L): CA 52.902 52.902 53.614 -0.712 RESID 32 (L): CB 44.626 44.626 41.076 3.550 RESID 32 (L): H 8.426 8.426 8.317 0.109 RESID 33 (S): N 119.224 119.224 117.554 1.670 RESID 33 (S): HA 4.583 4.583 4.365 0.218 RESID 33 (S): CA 56.483 56.483 58.659 -2.176 RESID 33 (S): CB 65.258 65.258 64.407 0.851 RESID 33 (S): H 9.322 9.322 8.373 0.949 RESID 34 (L): N 121.601 121.601 123.174 -1.573 RESID 34 (L): HA 3.977 3.977 4.021 -0.044 RESID 34 (L): CA 58.871 58.871 58.546 0.325 RESID 34 (L): CB 41.363 41.363 41.569 -0.206 RESID 34 (L): H 8.808 8.808 8.648 0.160 RESID 35 (T): N 113.816 113.816 113.956 -0.140 RESID 35 (T): HA 3.944 3.944 3.966 -0.022 RESID 35 (T): CA 65.721 65.721 66.315 -0.594 RESID 35 (T): CB 68.367 68.367 67.780 0.587 RESID 35 (T): H 8.104 8.104 8.226 -0.122 RESID 36 (E): N 123.125 123.125 121.488 1.637 RESID 36 (E): HA 3.977 3.977 4.071 -0.094 RESID 36 (E): CA 58.878 58.878 59.493 -0.615 RESID 36 (E): CB 30.407 30.407 28.831 1.575 RESID 36 (E): H 7.691 7.691 7.886 -0.195 RESID 37 (R): N 119.258 119.258 120.384 -1.126 RESID 37 (R): HA 3.756 3.756 3.869 -0.113 RESID 37 (R): CA 60.021 60.021 59.612 0.409 RESID 37 (R): CB 30.855 30.855 30.163 0.692 RESID 37 (R): H 8.726 8.726 8.275 0.451 RESID 38 (S): N 113.573 113.573 115.196 -1.623 RESID 38 (S): HA 4.073 4.073 4.030 0.043 RESID 38 (S): CA 61.865 61.865 61.514 0.352 RESID 38 (S): CB 62.685 62.685 62.721 -0.036 RESID 38 (S): H 8.039 8.039 8.354 -0.315 RESID 39 (Q): N 121.912 121.912 120.758 1.154 RESID 39 (Q): HA 4.115 4.115 3.903 0.212 RESID 39 (Q): CA 59.085 59.085 59.255 -0.170 RESID 39 (Q): CB 28.167 28.167 28.741 -0.574 RESID 39 (Q): H 8.033 8.033 7.810 0.223 RESID 40 (I): N 121.716 121.716 119.857 1.859 RESID 40 (I): HA 3.879 3.879 3.581 0.298 RESID 40 (I): CA 64.361 64.361 65.415 -1.054 RESID 40 (I): CB 38.129 38.129 37.507 0.622 RESID 40 (I): H 8.205 8.205 7.986 0.219 RESID 41 (A): N 122.005 122.005 122.719 -0.714 RESID 41 (A): HA 3.663 3.663 3.952 -0.289 RESID 41 (A): CA 55.947 55.947 55.203 0.744 RESID 41 (A): CB 17.516 17.516 18.196 -0.680 RESID 41 (A): H 8.301 8.301 7.988 0.313 RESID 42 (H): N 114.193 114.193 117.817 -3.624 RESID 42 (H): HA 4.394 4.394 4.233 0.161 RESID 42 (H): CA 58.649 58.649 58.474 0.175 RESID 42 (H): CB 28.871 28.871 30.067 -1.196 RESID 42 (H): H 8.091 8.091 8.366 -0.275 RESID 43 (A): N 122.121 122.121 121.056 1.065 RESID 43 (A): HA 4.066 4.066 4.195 -0.129 RESID 43 (A): CA 54.856 54.856 54.419 0.437 RESID 43 (A): CB 18.317 18.317 19.196 -0.879 RESID 43 (A): H 8.167 8.167 8.398 -0.231 RESID 44 (L): N 114.117 114.117 116.122 -2.005 RESID 44 (L): HA 4.327 4.327 4.422 -0.095 RESID 44 (L): CA 54.171 54.171 54.488 -0.317 RESID 44 (L): CB 42.472 42.472 42.575 -0.103 RESID 44 (L): H 8.037 8.037 7.782 0.255 RESID 45 (K): N 117.081 117.081 117.111 -0.030 RESID 45 (K): HA 3.948 3.948 3.966 -0.018 RESID 45 (K): CA 57.214 57.214 57.060 0.153 RESID 45 (K): CB 28.359 28.359 30.867 -2.509 RESID 45 (K): H 7.806 7.806 7.831 -0.025 RESID 46 (L): N 119.781 119.781 118.245 1.536 RESID 46 (L): HA 4.779 4.779 4.248 0.531 RESID 46 (L): CA 52.375 52.375 55.460 -3.085 RESID 46 (L): CB 47.430 47.430 42.908 4.522 RESID 46 (L): H 8.393 8.393 7.626 0.767 RESID 47 (S): N 114.982 114.982 111.901 3.081 RESID 47 (S): HA 4.772 4.772 4.740 0.032 RESID 47 (S): CA 56.659 56.659 57.100 -0.441 RESID 47 (S): CB 64.905 64.905 65.827 -0.922 RESID 47 (S): H 8.817 8.817 8.175 0.642 RESID 48 (E): N 122.917 122.917 122.081 0.836 RESID 48 (E): HA 3.663 3.663 3.980 -0.317 RESID 48 (E): CA 61.142 61.142 60.297 0.845 RESID 48 (E): CB 28.993 28.993 29.430 -0.437 RESID 48 (E): H 9.232 9.232 8.864 0.368 RESID 49 (V): N 118.250 118.250 119.814 -1.564 RESID 49 (V): HA 3.770 3.770 3.809 -0.039 RESID 49 (V): CA 65.693 65.693 66.399 -0.706 RESID 49 (V): CB 31.820 31.820 31.027 0.793 RESID 49 (V): H 8.015 8.015 8.231 -0.216 RESID 50 (Q): HA 4.155 4.155 4.196 -0.041 RESID 50 (Q): CA 59.241 59.241 59.260 -0.019 RESID 50 (Q): CB 29.517 29.517 28.487 1.030 RESID 50 (Q): H 7.714 7.714 7.806 -0.092 RESID 51 (V): N 119.155 119.155 121.013 -1.858 RESID 51 (V): HA 3.693 3.693 3.704 -0.011 RESID 51 (V): CA 67.404 67.404 67.246 0.158 RESID 51 (V): CB 32.193 32.193 31.299 0.894 RESID 51 (V): H 7.705 7.705 8.067 -0.362 RESID 52 (K): N 121.165 121.165 120.597 0.568 RESID 52 (K): HA 4.273 4.273 3.906 0.367 RESID 52 (K): CA 59.846 59.846 59.922 -0.076 RESID 52 (K): CB 33.195 33.195 32.355 0.840 RESID 52 (K): H 8.545 8.545 7.989 0.556 RESID 53 (I): N 120.436 120.436 118.729 1.707 RESID 53 (I): HA 3.829 3.829 3.773 0.056 RESID 53 (I): CA 64.231 64.231 65.088 -0.856 RESID 53 (I): CB 37.978 37.978 37.885 0.093 RESID 53 (I): H 8.733 8.733 8.556 0.177 RESID 54 (W): N 122.076 122.076 121.596 0.480 RESID 54 (W): HA 4.014 4.014 4.158 -0.144 RESID 54 (W): CA 63.402 63.402 61.739 1.663 RESID 54 (W): CB 28.857 28.857 29.597 -0.740 RESID 54 (W): H 8.522 8.522 7.800 0.722 RESID 55 (F): N 119.314 119.314 118.561 0.753 RESID 55 (F): HA 3.718 3.718 3.890 -0.172 RESID 55 (F): CA 63.373 63.373 62.547 0.826 RESID 55 (F): CB 39.325 39.325 38.351 0.974 RESID 55 (F): H 9.087 9.087 9.144 -0.057 RESID 56 (Q): N 119.067 119.067 118.126 0.941 RESID 56 (Q): HA 3.995 3.995 3.859 0.136 RESID 56 (Q): CA 59.478 59.478 59.370 0.108 RESID 56 (Q): CB 28.528 28.528 28.338 0.190 RESID 56 (Q): H 8.148 8.148 8.696 -0.548 RESID 57 (N): N 119.662 119.662 117.607 2.055 RESID 57 (N): HA 4.354 4.354 4.371 -0.017 RESID 57 (N): CA 55.317 55.317 55.959 -0.642 RESID 57 (N): CB 37.725 37.725 38.099 -0.374 RESID 57 (N): H 8.396 8.396 7.715 0.681 RESID 58 (R): N 124.411 124.411 120.062 4.349 RESID 58 (R): HA 3.508 3.508 3.636 -0.128 RESID 58 (R): CA 56.145 56.145 58.872 -2.727 RESID 58 (R): CB 27.957 27.957 29.390 -1.433 RESID 58 (R): H 8.454 8.454 7.587 0.867 RESID 59 (R): HA 4.354 4.354 4.101 0.253 RESID 59 (R): CA 60.459 60.459 59.246 1.213 RESID 59 (R): CB 32.018 32.018 30.033 1.985 RESID 60 (A): N 121.683 121.683 122.316 -0.633 RESID 60 (A): HA 4.195 4.195 4.100 0.095 RESID 60 (A): CA 54.946 54.946 55.177 -0.231 RESID 60 (A): CB 17.671 17.671 18.095 -0.424 RESID 60 (A): H 7.524 7.524 7.668 -0.144 RESID 61 (K): N 118.243 118.243 118.952 -0.709 RESID 61 (K): HA 4.026 4.026 3.975 0.051 RESID 61 (K): CA 58.604 58.604 59.032 -0.428 RESID 61 (K): CB 32.727 32.727 32.401 0.326 RESID 61 (K): H 7.352 7.352 7.403 -0.051 RESID 62 (W): N 121.102 121.102 121.326 -0.224 RESID 62 (W): HA 4.643 4.643 4.343 0.300 RESID 62 (W): CA 58.923 58.923 61.129 -2.205 RESID 62 (W): CB 29.586 29.586 29.546 0.040 RESID 62 (W): H 7.934 7.934 8.628 -0.694 RESID 63 (K): N 118.454 118.454 117.345 1.109 RESID 63 (K): HA 3.657 3.657 3.466 0.191 RESID 63 (K): CA 57.708 57.708 59.565 -1.857 RESID 63 (K): CB 32.673 32.673 31.982 0.692 RESID 63 (K): H 8.328 8.328 7.892 0.436 RESID 64 (R): N 119.371 119.371 117.583 1.788 RESID 64 (R): HA 4.094 4.094 4.213 -0.119 RESID 64 (R): CA 57.575 57.575 57.594 -0.019 RESID 64 (R): CB 30.042 30.042 29.865 0.177 RESID 64 (R): H 7.605 7.605 7.633 -0.028 RESID 65 (I): N 120.717 120.717 120.197 0.520 RESID 65 (I): HA 3.994 3.994 4.159 -0.165 RESID 65 (I): CA 62.122 62.122 62.577 -0.455 RESID 65 (I): CB 38.200 38.200 39.866 -1.666 RESID 65 (I): H 7.933 7.933 7.942 -0.009 RESID 66 (K): N 123.684 123.684 121.206 2.478 RESID 66 (K): HA 4.140 4.140 3.943 0.197 RESID 66 (K): CA 56.691 56.691 59.101 -2.410 RESID 66 (K): CB 32.356 32.356 32.066 0.290 RESID 66 (K): H 8.180 8.180 8.179 0.001 RESID 67 (A): N 123.678 123.678 119.618 4.060 RESID 67 (A): HA 4.274 4.274 4.464 -0.190 RESID 67 (A): CA 52.548 52.548 52.118 0.430 RESID 67 (A): CB 19.080 19.080 19.807 -0.727 RESID 67 (A): H 7.959 7.959 7.455 0.504 RESID 68 (G): N 107.345 107.345 106.306 1.039 RESID 68 (G): CA 45.274 45.274 45.151 0.123 RESID 68 (G): H 8.157 8.157 8.331 -0.174 RESID 69 (N): N 118.854 118.854 118.685 0.169 RESID 69 (N): HA 4.757 4.757 4.691 0.066 RESID 69 (N): CA 53.066 53.066 52.893 0.173 RESID 69 (N): CB 38.948 38.948 38.534 0.414 RESID 69 (N): H 8.230 8.230 8.057 0.173 RESID 70 (V): N 119.499 119.499 117.458 2.041 RESID 70 (V): HA 4.206 4.206 3.688 0.518 RESID 70 (V): CA 62.062 62.062 63.503 -1.441 RESID 70 (V): CB 32.804 32.804 30.240 2.564 RESID 70 (V): H 8.109 8.109 8.074 0.035 N HA C CA CB H RESID 4 (G): 2.106 ----- ----- 0.558 ----- -0.378 RESID 5 (G): -1.781 ----- ----- 0.520 ----- 0.012 RESID 6 (K): 3.249 -0.158 ----- 0.802 0.814 0.015 RESID 7 (S): 0.774 -0.033 ----- -0.665 0.458 0.275 RESID 8 (R): -1.301 -0.135 ----- -0.154 -0.600 -0.337 RESID 9 (R): 6.065 -0.273 ----- 1.157 -1.544 0.991 RESID 10 (R): 0.086 0.131 ----- -1.114 2.221 -0.312 RESID 11 (R): 2.763 -0.075 ----- 0.071 -3.231 0.313 RESID 12 (T): -0.934 0.342 ----- -1.139 0.799 0.029 RESID 13 (A): -2.478 0.533 ----- -1.891 1.087 -0.252 RESID 14 (F): 0.947 0.103 ----- 0.251 -2.000 0.131 RESID 15 (T): 1.828 -0.506 ----- 0.825 -0.201 0.817 RESID 16 (S): 0.519 -0.196 ----- -0.284 -1.216 0.414 RESID 17 (E): -1.293 0.071 ----- 0.499 -0.174 0.626 RESID 18 (Q): 0.362 -0.218 ----- 0.375 -0.861 -0.146 RESID 19 (L): -3.439 0.005 ----- 0.411 -0.362 0.200 RESID 20 (L): -0.748 0.074 ----- -0.216 0.742 -0.384 RESID 21 (E): 0.206 0.028 ----- -0.723 0.547 -0.874 RESID 22 (L): 3.641 -0.266 ----- 1.308 -2.892 0.972 RESID 23 (E): 1.892 0.119 ----- 0.394 -0.472 0.263 RESID 24 (K): -0.881 -0.055 ----- 0.177 -0.099 0.269 RESID 25 (E): 3.030 0.054 ----- 1.312 -0.366 -0.142 RESID 26 (F): -4.144 -0.093 ----- -0.982 2.438 -0.065 RESID 27 (H): -4.297 -0.052 ----- -2.190 -1.554 -0.216 RESID 28 (C): 0.164 -0.183 ----- -3.430 2.171 -0.720 RESID 29 (K): 3.303 0.086 ----- -1.235 2.129 0.229 RESID 30 (K): -0.153 -0.669 ----- -1.150 -1.736 -0.640 RESID 31 (Y): -6.605 -0.300 ----- -0.430 1.637 -0.652 RESID 32 (L): -3.707 0.326 ----- -0.712 3.550 0.109 RESID 33 (S): 1.670 0.218 ----- -2.176 0.851 0.949 RESID 34 (L): -1.573 -0.044 ----- 0.325 -0.206 0.160 RESID 35 (T): -0.140 -0.022 ----- -0.594 0.587 -0.122 RESID 36 (E): 1.637 -0.094 ----- -0.615 1.575 -0.195 RESID 37 (R): -1.126 -0.113 ----- 0.409 0.692 0.451 RESID 38 (S): -1.623 0.043 ----- 0.352 -0.036 -0.315 RESID 39 (Q): 1.154 0.212 ----- -0.170 -0.574 0.223 RESID 40 (I): 1.859 0.298 ----- -1.054 0.622 0.219 RESID 41 (A): -0.714 -0.289 ----- 0.744 -0.680 0.313 RESID 42 (H): -3.624 0.161 ----- 0.175 -1.196 -0.275 RESID 43 (A): 1.065 -0.129 ----- 0.437 -0.879 -0.231 RESID 44 (L): -2.005 -0.095 ----- -0.317 -0.103 0.255 RESID 45 (K): -0.030 -0.018 ----- 0.153 -2.509 -0.025 RESID 46 (L): 1.536 0.531 ----- -3.085 4.522 0.767 RESID 47 (S): 3.081 0.032 ----- -0.441 -0.922 0.642 RESID 48 (E): 0.836 -0.317 ----- 0.845 -0.437 0.368 RESID 49 (V): -1.564 -0.039 ----- -0.706 0.793 -0.216 RESID 50 (Q): ----- -0.041 ----- -0.019 1.030 -0.092 RESID 51 (V): -1.858 -0.011 ----- 0.158 0.894 -0.362 RESID 52 (K): 0.568 0.367 ----- -0.076 0.840 0.556 RESID 53 (I): 1.707 0.056 ----- -0.856 0.093 0.177 RESID 54 (W): 0.480 -0.144 ----- 1.663 -0.740 0.722 RESID 55 (F): 0.753 -0.172 ----- 0.826 0.974 -0.057 RESID 56 (Q): 0.941 0.136 ----- 0.108 0.190 -0.548 RESID 57 (N): 2.055 -0.017 ----- -0.642 -0.374 0.681 RESID 58 (R): 4.349 -0.128 ----- -2.727 -1.433 0.867 RESID 59 (R): ----- 0.253 ----- 1.213 1.985 ----- RESID 60 (A): -0.633 0.095 ----- -0.231 -0.424 -0.144 RESID 61 (K): -0.709 0.051 ----- -0.428 0.326 -0.051 RESID 62 (W): -0.224 0.300 ----- -2.205 0.040 -0.694 RESID 63 (K): 1.109 0.191 ----- -1.857 0.692 0.436 RESID 64 (R): 1.788 -0.119 ----- -0.019 0.177 -0.028 RESID 65 (I): 0.520 -0.165 ----- -0.455 -1.666 -0.009 RESID 66 (K): 2.478 0.197 ----- -2.410 0.290 0.001 RESID 67 (A): 4.060 -0.190 ----- 0.430 -0.727 0.504 RESID 68 (G): 1.039 ----- ----- 0.123 ----- -0.174 RESID 69 (N): 0.169 0.066 ----- 0.173 0.414 0.173 RESID 70 (V): 2.041 0.518 ----- -1.441 2.564 0.035 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 65 Average Difference: -0.311 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 65 Average Difference: -0.002 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 68 Average Difference: 0.316 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 65 Average Difference: -0.123 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 66 Average Difference: -0.083 +/- 0.435 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.372 0.068 RESID 3 (P): CA 63.301 63.301 63.638 -0.337 RESID 3 (P): CB 31.870 31.870 32.269 -0.399 RESID 4 (G): N 109.613 109.613 109.747 -0.134 RESID 4 (G): CA 45.244 45.244 44.585 0.659 RESID 4 (G): H 8.536 8.536 8.400 0.136 RESID 5 (G): N 108.797 108.797 111.168 -2.371 RESID 5 (G): CA 45.252 45.252 44.932 0.320 RESID 5 (G): H 8.298 8.298 7.936 0.362 RESID 6 (K): N 120.988 120.988 121.708 -0.720 RESID 6 (K): HA 3.947 3.947 4.515 -0.568 RESID 6 (K): CA 57.258 57.258 55.758 1.500 RESID 6 (K): CB 32.910 32.910 33.500 -0.590 RESID 6 (K): H 8.313 8.313 8.294 0.019 RESID 7 (S): N 116.912 116.912 119.984 -3.072 RESID 7 (S): HA 4.420 4.420 4.238 0.182 RESID 7 (S): CA 58.338 58.338 59.368 -1.030 RESID 7 (S): CB 63.540 63.540 63.538 0.003 RESID 7 (S): H 8.345 8.345 8.801 -0.456 RESID 8 (R): N 123.496 123.496 120.475 3.021 RESID 8 (R): HA 4.339 4.339 4.098 0.241 RESID 8 (R): CA 56.038 56.038 56.360 -0.322 RESID 8 (R): CB 30.596 30.596 29.445 1.151 RESID 8 (R): H 8.410 8.410 8.182 0.228 RESID 9 (R): N 122.569 122.569 121.718 0.851 RESID 9 (R): HA 4.308 4.308 4.020 0.288 RESID 9 (R): CA 55.979 55.979 57.898 -1.919 RESID 9 (R): CB 30.700 30.700 30.378 0.322 RESID 9 (R): H 8.340 8.340 8.151 0.189 RESID 10 (R): N 123.464 123.464 116.756 6.708 RESID 10 (R): HA 4.328 4.328 4.094 0.234 RESID 10 (R): CA 55.926 55.926 57.231 -1.305 RESID 10 (R): CB 30.821 30.821 28.890 1.931 RESID 10 (R): H 8.457 8.457 8.424 0.033 RESID 11 (R): N 123.477 123.477 117.781 5.696 RESID 11 (R): HA 4.389 4.389 4.541 -0.152 RESID 11 (R): CA 55.969 55.969 54.352 1.617 RESID 11 (R): CB 30.839 30.839 32.346 -1.506 RESID 11 (R): H 8.540 8.540 7.865 0.675 RESID 12 (T): N 116.338 116.338 113.319 3.019 RESID 12 (T): HA 4.289 4.289 4.097 0.192 RESID 12 (T): CA 61.393 61.393 63.262 -1.869 RESID 12 (T): CB 69.660 69.660 69.453 0.207 RESID 12 (T): H 8.249 8.249 8.169 0.080 RESID 13 (A): N 127.182 127.182 122.885 4.297 RESID 13 (A): HA 4.305 4.305 4.014 0.291 RESID 13 (A): CA 52.024 52.024 53.845 -1.821 RESID 13 (A): CB 19.654 19.654 19.386 0.268 RESID 13 (A): H 8.275 8.275 8.348 -0.073 RESID 14 (F): N 118.661 118.661 114.376 4.285 RESID 14 (F): HA 4.963 4.963 5.117 -0.154 RESID 14 (F): CA 56.258 56.258 55.001 1.257 RESID 14 (F): CB 40.719 40.719 41.744 -1.025 RESID 14 (F): H 8.060 8.060 7.735 0.325 RESID 15 (T): N 113.672 113.672 114.624 -0.952 RESID 15 (T): HA 4.522 4.522 4.833 -0.311 RESID 15 (T): CA 60.272 60.272 60.813 -0.541 RESID 15 (T): CB 70.919 70.919 70.569 0.351 RESID 15 (T): H 9.139 9.139 8.981 0.158 RESID 16 (S): N 116.722 116.722 117.207 -0.485 RESID 16 (S): HA 3.934 3.934 4.077 -0.143 RESID 16 (S): CA 62.071 62.071 62.934 -0.863 RESID 16 (S): CB 61.814 61.814 62.571 -0.757 RESID 16 (S): H 9.094 9.094 8.802 0.292 RESID 17 (E): N 120.784 120.784 121.001 -0.217 RESID 17 (E): HA 4.022 4.022 4.070 -0.048 RESID 17 (E): CA 60.127 60.127 59.490 0.637 RESID 17 (E): CB 29.108 29.108 29.410 -0.302 RESID 17 (E): H 8.673 8.673 8.578 0.095 RESID 18 (Q): N 118.707 118.707 119.019 -0.312 RESID 18 (Q): HA 3.809 3.809 3.948 -0.139 RESID 18 (Q): CA 58.961 58.961 58.961 -0.000 RESID 18 (Q): CB 27.980 27.980 28.956 -0.976 RESID 18 (Q): H 7.748 7.748 7.819 -0.071 RESID 19 (L): N 117.129 117.129 120.403 -3.274 RESID 19 (L): HA 3.629 3.629 3.718 -0.089 RESID 19 (L): CA 57.795 57.795 57.739 0.056 RESID 19 (L): CB 41.611 41.611 41.774 -0.163 RESID 19 (L): H 8.109 8.109 8.493 -0.384 RESID 20 (L): N 119.459 119.459 120.798 -1.339 RESID 20 (L): HA 4.002 4.002 3.979 0.023 RESID 20 (L): CA 58.003 58.003 58.278 -0.275 RESID 20 (L): CB 41.958 41.958 41.263 0.695 RESID 20 (L): H 7.948 7.948 8.266 -0.318 RESID 21 (E): N 118.593 118.593 117.679 0.914 RESID 21 (E): HA 4.086 4.086 3.935 0.151 RESID 21 (E): CA 58.430 58.430 59.213 -0.783 RESID 21 (E): CB 29.672 29.672 29.245 0.427 RESID 21 (E): H 7.564 7.564 8.225 -0.661 RESID 22 (L): N 122.405 122.405 118.410 3.995 RESID 22 (L): HA 3.516 3.516 3.956 -0.440 RESID 22 (L): CA 58.229 58.229 56.910 1.319 RESID 22 (L): CB 37.996 37.996 41.429 -3.433 RESID 22 (L): H 8.148 8.148 7.338 0.810 RESID 23 (E): N 118.202 118.202 119.752 -1.550 RESID 23 (E): HA 4.282 4.282 4.157 0.125 RESID 23 (E): CA 58.816 58.816 59.132 -0.316 RESID 23 (E): CB 28.954 28.954 28.932 0.022 RESID 23 (E): H 7.853 7.853 8.336 -0.483 RESID 24 (K): N 120.955 120.955 119.861 1.094 RESID 24 (K): HA 4.026 4.026 4.013 0.013 RESID 24 (K): CA 59.854 59.854 59.025 0.829 RESID 24 (K): CB 32.290 32.290 32.165 0.125 RESID 24 (K): H 7.828 7.828 7.765 0.063 RESID 25 (E): N 120.791 120.791 120.210 0.581 RESID 25 (E): HA 4.259 4.259 4.098 0.161 RESID 25 (E): CA 58.720 58.720 58.860 -0.140 RESID 25 (E): CB 28.575 28.575 28.952 -0.377 RESID 25 (E): H 8.153 8.153 7.999 0.154 RESID 26 (F): N 115.094 115.094 118.723 -3.629 RESID 26 (F): HA 4.492 4.492 4.550 -0.058 RESID 26 (F): CA 56.446 56.446 58.899 -2.453 RESID 26 (F): CB 41.822 41.822 39.319 2.503 RESID 26 (F): H 7.404 7.404 7.555 -0.151 RESID 27 (H): N 115.592 115.592 118.715 -3.123 RESID 27 (H): HA 4.053 4.053 4.269 -0.216 RESID 27 (H): CA 58.490 58.490 60.071 -1.581 RESID 27 (H): CB 28.830 28.830 30.360 -1.530 RESID 27 (H): H 8.057 8.057 7.751 0.306 RESID 28 (C): N 116.364 116.364 114.894 1.470 RESID 28 (C): HA 4.025 4.025 4.527 -0.502 RESID 28 (C): CA 58.623 58.623 59.005 -0.382 RESID 28 (C): CB 29.921 29.921 30.129 -0.208 RESID 28 (C): H 7.972 7.972 7.718 0.254 RESID 29 (K): N 122.054 122.054 121.125 0.929 RESID 29 (K): HA 4.300 4.300 3.994 0.306 RESID 29 (K): CA 56.241 56.241 56.497 -0.256 RESID 29 (K): CB 35.189 35.189 32.985 2.204 RESID 29 (K): H 8.521 8.521 8.018 0.503 RESID 30 (K): N 118.250 118.250 116.113 2.137 RESID 30 (K): HA 3.703 3.703 3.885 -0.182 RESID 30 (K): CA 55.817 55.817 54.910 0.907 RESID 30 (K): CB 32.454 32.454 32.990 -0.536 RESID 30 (K): H 7.830 7.830 8.108 -0.278 RESID 31 (Y): N 112.854 112.854 114.305 -1.451 RESID 31 (Y): HA 4.480 4.480 4.738 -0.258 RESID 31 (Y): CA 56.372 56.372 57.728 -1.356 RESID 31 (Y): CB 41.159 41.159 38.444 2.715 RESID 31 (Y): H 7.294 7.294 7.124 0.170 RESID 32 (L): N 122.615 122.615 120.459 2.156 RESID 32 (L): HA 4.710 4.710 5.045 -0.335 RESID 32 (L): CA 52.902 52.902 53.544 -0.642 RESID 32 (L): CB 44.626 44.626 46.094 -1.468 RESID 32 (L): H 8.426 8.426 8.264 0.162 RESID 33 (S): N 119.224 119.224 116.362 2.862 RESID 33 (S): HA 4.583 4.583 4.667 -0.084 RESID 33 (S): CA 56.483 56.483 57.415 -0.932 RESID 33 (S): CB 65.258 65.258 65.058 0.200 RESID 33 (S): H 9.322 9.322 8.867 0.455 RESID 34 (L): N 121.601 121.601 122.008 -0.407 RESID 34 (L): HA 3.977 3.977 3.987 -0.010 RESID 34 (L): CA 58.871 58.871 58.577 0.294 RESID 34 (L): CB 41.363 41.363 41.175 0.188 RESID 34 (L): H 8.808 8.808 8.697 0.111 RESID 35 (T): N 113.816 113.816 114.654 -0.838 RESID 35 (T): HA 3.944 3.944 3.919 0.025 RESID 35 (T): CA 65.721 65.721 66.375 -0.654 RESID 35 (T): CB 68.367 68.367 68.579 -0.212 RESID 35 (T): H 8.104 8.104 7.889 0.215 RESID 36 (E): N 123.125 123.125 121.649 1.476 RESID 36 (E): HA 3.977 3.977 4.243 -0.266 RESID 36 (E): CA 58.878 58.878 59.111 -0.233 RESID 36 (E): CB 30.407 30.407 29.403 1.004 RESID 36 (E): H 7.691 7.691 7.967 -0.276 RESID 37 (R): N 119.258 119.258 119.073 0.185 RESID 37 (R): HA 3.756 3.756 3.853 -0.097 RESID 37 (R): CA 60.021 60.021 59.430 0.591 RESID 37 (R): CB 30.855 30.855 30.155 0.700 RESID 37 (R): H 8.726 8.726 8.207 0.519 RESID 38 (S): N 113.573 113.573 114.295 -0.722 RESID 38 (S): HA 4.073 4.073 3.965 0.108 RESID 38 (S): CA 61.865 61.865 60.934 0.931 RESID 38 (S): CB 62.685 62.685 62.442 0.243 RESID 38 (S): H 8.039 8.039 7.686 0.353 RESID 39 (Q): N 121.912 121.912 121.715 0.197 RESID 39 (Q): HA 4.115 4.115 3.913 0.202 RESID 39 (Q): CA 59.085 59.085 59.375 -0.290 RESID 39 (Q): CB 28.167 28.167 28.742 -0.575 RESID 39 (Q): H 8.033 8.033 7.684 0.349 RESID 40 (I): N 121.716 121.716 119.231 2.485 RESID 40 (I): HA 3.879 3.879 3.600 0.279 RESID 40 (I): CA 64.361 64.361 65.307 -0.946 RESID 40 (I): CB 38.129 38.129 37.709 0.420 RESID 40 (I): H 8.205 8.205 7.733 0.472 RESID 41 (A): N 122.005 122.005 123.353 -1.348 RESID 41 (A): HA 3.663 3.663 3.918 -0.255 RESID 41 (A): CA 55.947 55.947 55.263 0.684 RESID 41 (A): CB 17.516 17.516 17.972 -0.456 RESID 41 (A): H 8.301 8.301 7.763 0.538 RESID 42 (H): N 114.193 114.193 118.852 -4.659 RESID 42 (H): HA 4.394 4.394 4.262 0.132 RESID 42 (H): CA 58.649 58.649 58.266 0.383 RESID 42 (H): CB 28.871 28.871 30.048 -1.177 RESID 42 (H): H 8.091 8.091 8.358 -0.267 RESID 43 (A): N 122.121 122.121 123.059 -0.938 RESID 43 (A): HA 4.066 4.066 4.126 -0.060 RESID 43 (A): CA 54.856 54.856 54.898 -0.042 RESID 43 (A): CB 18.317 18.317 18.650 -0.333 RESID 43 (A): H 8.167 8.167 8.153 0.014 RESID 44 (L): N 114.117 114.117 116.403 -2.286 RESID 44 (L): HA 4.327 4.327 4.321 0.006 RESID 44 (L): CA 54.171 54.171 54.250 -0.079 RESID 44 (L): CB 42.472 42.472 42.089 0.383 RESID 44 (L): H 8.037 8.037 7.452 0.585 RESID 45 (K): N 117.081 117.081 117.464 -0.383 RESID 45 (K): HA 3.948 3.948 3.953 -0.005 RESID 45 (K): CA 57.214 57.214 56.877 0.337 RESID 45 (K): CB 28.359 28.359 30.046 -1.687 RESID 45 (K): H 7.806 7.806 7.488 0.318 RESID 46 (L): N 119.781 119.781 119.324 0.457 RESID 46 (L): HA 4.779 4.779 4.622 0.157 RESID 46 (L): CA 52.375 52.375 52.969 -0.594 RESID 46 (L): CB 47.430 47.430 45.506 1.924 RESID 46 (L): H 8.393 8.393 8.023 0.370 RESID 47 (S): N 114.982 114.982 114.050 0.932 RESID 47 (S): HA 4.772 4.772 4.674 0.098 RESID 47 (S): CA 56.659 56.659 57.089 -0.430 RESID 47 (S): CB 64.905 64.905 64.675 0.230 RESID 47 (S): H 8.817 8.817 8.449 0.368 RESID 48 (E): N 122.917 122.917 123.368 -0.451 RESID 48 (E): HA 3.663 3.663 3.909 -0.246 RESID 48 (E): CA 61.142 61.142 60.011 1.131 RESID 48 (E): CB 28.993 28.993 29.230 -0.237 RESID 48 (E): H 9.232 9.232 8.992 0.240 RESID 49 (V): N 118.250 118.250 119.381 -1.131 RESID 49 (V): HA 3.770 3.770 3.803 -0.033 RESID 49 (V): CA 65.693 65.693 66.440 -0.747 RESID 49 (V): CB 31.820 31.820 31.079 0.741 RESID 49 (V): H 8.015 8.015 8.234 -0.219 RESID 50 (Q): HA 4.155 4.155 4.216 -0.061 RESID 50 (Q): CA 59.241 59.241 59.495 -0.254 RESID 50 (Q): CB 29.517 29.517 28.555 0.962 RESID 50 (Q): H 7.714 7.714 7.675 0.039 RESID 51 (V): N 119.155 119.155 119.977 -0.822 RESID 51 (V): HA 3.693 3.693 3.808 -0.115 RESID 51 (V): CA 67.404 67.404 66.459 0.945 RESID 51 (V): CB 32.193 32.193 31.317 0.876 RESID 51 (V): H 7.705 7.705 8.290 -0.585 RESID 52 (K): N 121.165 121.165 121.184 -0.019 RESID 52 (K): HA 4.273 4.273 3.982 0.291 RESID 52 (K): CA 59.846 59.846 59.941 -0.095 RESID 52 (K): CB 33.195 33.195 32.434 0.761 RESID 52 (K): H 8.545 8.545 8.019 0.526 RESID 53 (I): N 120.436 120.436 119.298 1.138 RESID 53 (I): HA 3.829 3.829 3.760 0.069 RESID 53 (I): CA 64.231 64.231 65.265 -1.034 RESID 53 (I): CB 37.978 37.978 37.946 0.032 RESID 53 (I): H 8.733 8.733 8.409 0.324 RESID 54 (W): N 122.076 122.076 121.557 0.519 RESID 54 (W): HA 4.014 4.014 4.147 -0.133 RESID 54 (W): CA 63.402 63.402 62.066 1.336 RESID 54 (W): CB 28.857 28.857 29.686 -0.829 RESID 54 (W): H 8.522 8.522 8.543 -0.021 RESID 55 (F): N 119.314 119.314 117.120 2.194 RESID 55 (F): HA 3.718 3.718 4.224 -0.506 RESID 55 (F): CA 63.373 63.373 61.791 1.582 RESID 55 (F): CB 39.325 39.325 38.561 0.764 RESID 55 (F): H 9.087 9.087 8.855 0.232 RESID 56 (Q): N 119.067 119.067 120.006 -0.939 RESID 56 (Q): HA 3.995 3.995 4.010 -0.015 RESID 56 (Q): CA 59.478 59.478 59.607 -0.129 RESID 56 (Q): CB 28.528 28.528 28.414 0.114 RESID 56 (Q): H 8.148 8.148 8.714 -0.566 RESID 57 (N): N 119.662 119.662 118.213 1.449 RESID 57 (N): HA 4.354 4.354 4.406 -0.052 RESID 57 (N): CA 55.317 55.317 55.922 -0.605 RESID 57 (N): CB 37.725 37.725 37.877 -0.152 RESID 57 (N): H 8.396 8.396 8.144 0.252 RESID 58 (R): N 124.411 124.411 120.435 3.976 RESID 58 (R): HA 3.508 3.508 3.615 -0.107 RESID 58 (R): CA 56.145 56.145 59.133 -2.988 RESID 58 (R): CB 27.957 27.957 29.458 -1.501 RESID 58 (R): H 8.454 8.454 7.949 0.505 RESID 59 (R): HA 4.354 4.354 4.317 0.037 RESID 59 (R): CA 60.459 60.459 59.245 1.214 RESID 59 (R): CB 32.018 32.018 30.151 1.867 RESID 60 (A): N 121.683 121.683 123.069 -1.386 RESID 60 (A): HA 4.195 4.195 4.113 0.082 RESID 60 (A): CA 54.946 54.946 55.290 -0.344 RESID 60 (A): CB 17.671 17.671 18.042 -0.371 RESID 60 (A): H 7.524 7.524 8.290 -0.766 RESID 61 (K): N 118.243 118.243 119.118 -0.875 RESID 61 (K): HA 4.026 4.026 3.948 0.078 RESID 61 (K): CA 58.604 58.604 59.260 -0.656 RESID 61 (K): CB 32.727 32.727 32.419 0.308 RESID 61 (K): H 7.352 7.352 7.516 -0.164 RESID 62 (W): N 121.102 121.102 120.828 0.274 RESID 62 (W): HA 4.643 4.643 4.299 0.344 RESID 62 (W): CA 58.923 58.923 61.130 -2.207 RESID 62 (W): CB 29.586 29.586 29.588 -0.002 RESID 62 (W): H 7.934 7.934 8.236 -0.302 RESID 63 (K): N 118.454 118.454 118.047 0.407 RESID 63 (K): HA 3.657 3.657 3.842 -0.185 RESID 63 (K): CA 57.708 57.708 58.772 -1.064 RESID 63 (K): CB 32.673 32.673 31.824 0.849 RESID 63 (K): H 8.328 8.328 8.255 0.073 RESID 64 (R): N 119.371 119.371 115.682 3.689 RESID 64 (R): HA 4.094 4.094 4.328 -0.234 RESID 64 (R): CA 57.575 57.575 57.110 0.465 RESID 64 (R): CB 30.042 30.042 30.215 -0.173 RESID 64 (R): H 7.605 7.605 7.815 -0.210 RESID 65 (I): N 120.717 120.717 118.371 2.346 RESID 65 (I): HA 3.994 3.994 4.154 -0.160 RESID 65 (I): CA 62.122 62.122 61.657 0.465 RESID 65 (I): CB 38.200 38.200 39.734 -1.534 RESID 65 (I): H 7.933 7.933 7.390 0.543 RESID 66 (K): N 123.684 123.684 122.946 0.738 RESID 66 (K): HA 4.140 4.140 4.026 0.114 RESID 66 (K): CA 56.691 56.691 57.309 -0.618 RESID 66 (K): CB 32.356 32.356 32.013 0.343 RESID 66 (K): H 8.180 8.180 8.024 0.155 RESID 67 (A): N 123.678 123.678 127.984 -4.306 RESID 67 (A): HA 4.274 4.274 4.377 -0.103 RESID 67 (A): CA 52.548 52.548 52.347 0.201 RESID 67 (A): CB 19.080 19.080 18.833 0.247 RESID 67 (A): H 7.959 7.959 8.426 -0.467 RESID 68 (G): N 107.345 107.345 110.446 -3.101 RESID 68 (G): CA 45.274 45.274 45.014 0.260 RESID 68 (G): H 8.157 8.157 8.683 -0.526 RESID 69 (N): N 118.854 118.854 118.777 0.077 RESID 69 (N): HA 4.757 4.757 4.811 -0.054 RESID 69 (N): CA 53.066 53.066 52.930 0.136 RESID 69 (N): CB 38.948 38.948 40.247 -1.299 RESID 69 (N): H 8.230 8.230 8.073 0.157 RESID 70 (V): N 119.499 119.499 122.208 -2.709 RESID 70 (V): HA 4.206 4.206 4.265 -0.059 RESID 70 (V): CA 62.062 62.062 61.987 0.075 RESID 70 (V): CB 32.804 32.804 32.021 0.783 RESID 70 (V): H 8.109 8.109 8.437 -0.328 N HA C CA CB H RESID 4 (G): -0.134 ----- ----- 0.659 ----- 0.136 RESID 5 (G): -2.371 ----- ----- 0.320 ----- 0.362 RESID 6 (K): -0.720 -0.568 ----- 1.500 -0.590 0.019 RESID 7 (S): -3.072 0.182 ----- -1.030 0.003 -0.456 RESID 8 (R): 3.021 0.241 ----- -0.322 1.151 0.228 RESID 9 (R): 0.851 0.288 ----- -1.919 0.322 0.189 RESID 10 (R): 6.708 0.234 ----- -1.305 1.931 0.033 RESID 11 (R): 5.696 -0.152 ----- 1.617 -1.506 0.675 RESID 12 (T): 3.019 0.192 ----- -1.869 0.207 0.080 RESID 13 (A): 4.297 0.291 ----- -1.821 0.268 -0.073 RESID 14 (F): 4.285 -0.154 ----- 1.257 -1.025 0.325 RESID 15 (T): -0.952 -0.311 ----- -0.541 0.351 0.158 RESID 16 (S): -0.485 -0.143 ----- -0.863 -0.757 0.292 RESID 17 (E): -0.217 -0.048 ----- 0.637 -0.302 0.095 RESID 18 (Q): -0.312 -0.139 ----- -0.000 -0.976 -0.071 RESID 19 (L): -3.274 -0.089 ----- 0.056 -0.163 -0.384 RESID 20 (L): -1.339 0.023 ----- -0.275 0.695 -0.318 RESID 21 (E): 0.914 0.151 ----- -0.783 0.427 -0.661 RESID 22 (L): 3.995 -0.440 ----- 1.319 -3.433 0.810 RESID 23 (E): -1.550 0.125 ----- -0.316 0.022 -0.483 RESID 24 (K): 1.094 0.013 ----- 0.829 0.125 0.063 RESID 25 (E): 0.581 0.161 ----- -0.140 -0.377 0.154 RESID 26 (F): -3.629 -0.058 ----- -2.453 2.503 -0.151 RESID 27 (H): -3.123 -0.216 ----- -1.581 -1.530 0.306 RESID 28 (C): 1.470 -0.502 ----- -0.382 -0.208 0.254 RESID 29 (K): 0.929 0.306 ----- -0.256 2.204 0.503 RESID 30 (K): 2.137 -0.182 ----- 0.907 -0.536 -0.278 RESID 31 (Y): -1.451 -0.258 ----- -1.356 2.715 0.170 RESID 32 (L): 2.156 -0.335 ----- -0.642 -1.468 0.162 RESID 33 (S): 2.862 -0.084 ----- -0.932 0.200 0.455 RESID 34 (L): -0.407 -0.010 ----- 0.294 0.188 0.111 RESID 35 (T): -0.838 0.025 ----- -0.654 -0.212 0.215 RESID 36 (E): 1.476 -0.266 ----- -0.233 1.004 -0.276 RESID 37 (R): 0.185 -0.097 ----- 0.591 0.700 0.519 RESID 38 (S): -0.722 0.108 ----- 0.931 0.243 0.353 RESID 39 (Q): 0.197 0.202 ----- -0.290 -0.575 0.349 RESID 40 (I): 2.485 0.279 ----- -0.946 0.420 0.472 RESID 41 (A): -1.348 -0.255 ----- 0.684 -0.456 0.538 RESID 42 (H): -4.659 0.132 ----- 0.383 -1.177 -0.267 RESID 43 (A): -0.938 -0.060 ----- -0.042 -0.333 0.014 RESID 44 (L): -2.286 0.006 ----- -0.079 0.383 0.585 RESID 45 (K): -0.383 -0.005 ----- 0.337 -1.687 0.318 RESID 46 (L): 0.457 0.157 ----- -0.594 1.924 0.370 RESID 47 (S): 0.932 0.098 ----- -0.430 0.230 0.368 RESID 48 (E): -0.451 -0.246 ----- 1.131 -0.237 0.240 RESID 49 (V): -1.131 -0.033 ----- -0.747 0.741 -0.219 RESID 50 (Q): ----- -0.061 ----- -0.254 0.962 0.039 RESID 51 (V): -0.822 -0.115 ----- 0.945 0.876 -0.585 RESID 52 (K): -0.019 0.291 ----- -0.095 0.761 0.526 RESID 53 (I): 1.138 0.069 ----- -1.034 0.032 0.324 RESID 54 (W): 0.519 -0.133 ----- 1.336 -0.829 -0.021 RESID 55 (F): 2.194 -0.506 ----- 1.582 0.764 0.232 RESID 56 (Q): -0.939 -0.015 ----- -0.129 0.114 -0.566 RESID 57 (N): 1.449 -0.052 ----- -0.605 -0.152 0.252 RESID 58 (R): 3.976 -0.107 ----- -2.988 -1.501 0.505 RESID 59 (R): ----- 0.037 ----- 1.214 1.867 ----- RESID 60 (A): -1.386 0.082 ----- -0.344 -0.371 -0.766 RESID 61 (K): -0.875 0.078 ----- -0.656 0.308 -0.164 RESID 62 (W): 0.274 0.344 ----- -2.207 -0.002 -0.302 RESID 63 (K): 0.407 -0.185 ----- -1.064 0.849 0.073 RESID 64 (R): 3.689 -0.234 ----- 0.465 -0.173 -0.210 RESID 65 (I): 2.346 -0.160 ----- 0.465 -1.534 0.543 RESID 66 (K): 0.738 0.114 ----- -0.618 0.343 0.155 RESID 67 (A): -4.306 -0.103 ----- 0.201 0.247 -0.467 RESID 68 (G): -3.101 ----- ----- 0.260 ----- -0.526 RESID 69 (N): 0.077 -0.054 ----- 0.136 -1.299 0.157 RESID 70 (V): -2.709 -0.059 ----- 0.075 0.783 -0.328 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 65 Average Difference: -0.255 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 65 Average Difference: 0.033 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 68 Average Difference: 0.191 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 65 Average Difference: -0.047 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 66 Average Difference: -0.078 +/- 0.357 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.498 -0.058 RESID 3 (P): CA 63.301 63.301 62.718 0.583 RESID 3 (P): CB 31.870 31.870 32.703 -0.832 RESID 4 (G): N 109.613 109.613 107.537 2.076 RESID 4 (G): CA 45.244 45.244 44.748 0.496 RESID 4 (G): H 8.536 8.536 8.181 0.355 RESID 5 (G): N 108.797 108.797 107.074 1.723 RESID 5 (G): CA 45.252 45.252 44.920 0.332 RESID 5 (G): H 8.298 8.298 8.351 -0.053 RESID 6 (K): N 120.988 120.988 117.923 3.065 RESID 6 (K): HA 3.947 3.947 4.566 -0.619 RESID 6 (K): CA 57.258 57.258 55.706 1.552 RESID 6 (K): CB 32.910 32.910 33.862 -0.952 RESID 6 (K): H 8.313 8.313 8.081 0.232 RESID 7 (S): N 116.912 116.912 115.160 1.752 RESID 7 (S): HA 4.420 4.420 4.658 -0.238 RESID 7 (S): CA 58.338 58.338 58.280 0.058 RESID 7 (S): CB 63.540 63.540 63.905 -0.365 RESID 7 (S): H 8.345 8.345 8.491 -0.146 RESID 8 (R): N 123.496 123.496 120.989 2.507 RESID 8 (R): HA 4.339 4.339 4.648 -0.309 RESID 8 (R): CA 56.038 56.038 55.886 0.152 RESID 8 (R): CB 30.596 30.596 31.751 -1.155 RESID 8 (R): H 8.410 8.410 7.626 0.784 RESID 9 (R): N 122.569 122.569 121.284 1.285 RESID 9 (R): HA 4.308 4.308 4.415 -0.107 RESID 9 (R): CA 55.979 55.979 56.554 -0.575 RESID 9 (R): CB 30.700 30.700 31.508 -0.808 RESID 9 (R): H 8.340 8.340 8.651 -0.311 RESID 10 (R): N 123.464 123.464 118.621 4.843 RESID 10 (R): HA 4.328 4.328 4.078 0.250 RESID 10 (R): CA 55.926 55.926 57.132 -1.206 RESID 10 (R): CB 30.821 30.821 28.507 2.314 RESID 10 (R): H 8.457 8.457 8.532 -0.075 RESID 11 (R): N 123.477 123.477 117.614 5.863 RESID 11 (R): HA 4.389 4.389 4.637 -0.248 RESID 11 (R): CA 55.969 55.969 54.577 1.392 RESID 11 (R): CB 30.839 30.839 33.401 -2.562 RESID 11 (R): H 8.540 8.540 8.057 0.483 RESID 12 (T): N 116.338 116.338 114.087 2.251 RESID 12 (T): HA 4.289 4.289 4.126 0.163 RESID 12 (T): CA 61.393 61.393 62.988 -1.595 RESID 12 (T): CB 69.660 69.660 69.146 0.514 RESID 12 (T): H 8.249 8.249 8.232 0.017 RESID 13 (A): N 127.182 127.182 123.428 3.754 RESID 13 (A): HA 4.305 4.305 4.080 0.225 RESID 13 (A): CA 52.024 52.024 53.516 -1.492 RESID 13 (A): CB 19.654 19.654 19.359 0.295 RESID 13 (A): H 8.275 8.275 8.500 -0.225 RESID 14 (F): N 118.661 118.661 114.586 4.075 RESID 14 (F): HA 4.963 4.963 5.025 -0.062 RESID 14 (F): CA 56.258 56.258 55.162 1.096 RESID 14 (F): CB 40.719 40.719 42.036 -1.317 RESID 14 (F): H 8.060 8.060 7.579 0.481 RESID 15 (T): N 113.672 113.672 112.941 0.731 RESID 15 (T): HA 4.522 4.522 4.842 -0.320 RESID 15 (T): CA 60.272 60.272 59.989 0.283 RESID 15 (T): CB 70.919 70.919 70.701 0.218 RESID 15 (T): H 9.139 9.139 8.865 0.274 RESID 16 (S): N 116.722 116.722 116.155 0.567 RESID 16 (S): HA 3.934 3.934 4.078 -0.144 RESID 16 (S): CA 62.071 62.071 62.040 0.031 RESID 16 (S): CB 61.814 61.814 62.638 -0.824 RESID 16 (S): H 9.094 9.094 8.753 0.341 RESID 17 (E): N 120.784 120.784 121.624 -0.840 RESID 17 (E): HA 4.022 4.022 4.048 -0.026 RESID 17 (E): CA 60.127 60.127 59.708 0.419 RESID 17 (E): CB 29.108 29.108 29.425 -0.317 RESID 17 (E): H 8.673 8.673 8.455 0.218 RESID 18 (Q): N 118.707 118.707 119.251 -0.544 RESID 18 (Q): HA 3.809 3.809 4.042 -0.233 RESID 18 (Q): CA 58.961 58.961 58.890 0.071 RESID 18 (Q): CB 27.980 27.980 28.986 -1.006 RESID 18 (Q): H 7.748 7.748 7.605 0.143 RESID 19 (L): N 117.129 117.129 119.060 -1.931 RESID 19 (L): HA 3.629 3.629 3.726 -0.097 RESID 19 (L): CA 57.795 57.795 57.136 0.659 RESID 19 (L): CB 41.611 41.611 41.629 -0.018 RESID 19 (L): H 8.109 8.109 8.504 -0.395 RESID 20 (L): N 119.459 119.459 120.277 -0.818 RESID 20 (L): HA 4.002 4.002 4.021 -0.019 RESID 20 (L): CA 58.003 58.003 57.794 0.209 RESID 20 (L): CB 41.958 41.958 42.068 -0.110 RESID 20 (L): H 7.948 7.948 7.341 0.607 RESID 21 (E): N 118.593 118.593 118.019 0.574 RESID 21 (E): HA 4.086 4.086 4.119 -0.033 RESID 21 (E): CA 58.430 58.430 58.685 -0.255 RESID 21 (E): CB 29.672 29.672 29.583 0.089 RESID 21 (E): H 7.564 7.564 7.708 -0.144 RESID 22 (L): N 122.405 122.405 119.413 2.992 RESID 22 (L): HA 3.516 3.516 3.990 -0.474 RESID 22 (L): CA 58.229 58.229 57.629 0.600 RESID 22 (L): CB 37.996 37.996 40.819 -2.823 RESID 22 (L): H 8.148 8.148 7.909 0.239 RESID 23 (E): N 118.202 118.202 117.703 0.499 RESID 23 (E): HA 4.282 4.282 4.282 0.000 RESID 23 (E): CA 58.816 58.816 58.694 0.122 RESID 23 (E): CB 28.954 28.954 29.062 -0.108 RESID 23 (E): H 7.853 7.853 7.643 0.210 RESID 24 (K): N 120.955 120.955 121.308 -0.353 RESID 24 (K): HA 4.026 4.026 4.083 -0.057 RESID 24 (K): CA 59.854 59.854 59.701 0.153 RESID 24 (K): CB 32.290 32.290 32.424 -0.134 RESID 24 (K): H 7.828 7.828 7.455 0.373 RESID 25 (E): N 120.791 120.791 117.525 3.266 RESID 25 (E): HA 4.259 4.259 4.281 -0.022 RESID 25 (E): CA 58.720 58.720 58.258 0.462 RESID 25 (E): CB 28.575 28.575 29.656 -1.081 RESID 25 (E): H 8.153 8.153 7.913 0.240 RESID 26 (F): N 115.094 115.094 117.174 -2.080 RESID 26 (F): HA 4.492 4.492 4.749 -0.257 RESID 26 (F): CA 56.446 56.446 58.200 -1.754 RESID 26 (F): CB 41.822 41.822 40.167 1.655 RESID 26 (F): H 7.404 7.404 7.456 -0.052 RESID 27 (H): N 115.592 115.592 120.861 -5.269 RESID 27 (H): HA 4.053 4.053 4.427 -0.374 RESID 27 (H): CA 58.490 58.490 60.216 -1.726 RESID 27 (H): CB 28.830 28.830 31.398 -2.568 RESID 27 (H): H 8.057 8.057 8.487 -0.430 RESID 28 (C): N 116.364 116.364 116.286 0.078 RESID 28 (C): HA 4.025 4.025 4.110 -0.085 RESID 28 (C): CA 58.623 58.623 60.652 -2.029 RESID 28 (C): CB 29.921 29.921 27.552 2.369 RESID 28 (C): H 7.972 7.972 8.288 -0.316 RESID 29 (K): N 122.054 122.054 118.953 3.101 RESID 29 (K): HA 4.300 4.300 4.123 0.177 RESID 29 (K): CA 56.241 56.241 56.343 -0.102 RESID 29 (K): CB 35.189 35.189 33.158 2.031 RESID 29 (K): H 8.521 8.521 7.936 0.585 RESID 30 (K): N 118.250 118.250 116.165 2.085 RESID 30 (K): HA 3.703 3.703 3.704 -0.001 RESID 30 (K): CA 55.817 55.817 55.339 0.478 RESID 30 (K): CB 32.454 32.454 32.585 -0.131 RESID 30 (K): H 7.830 7.830 8.060 -0.230 RESID 31 (Y): N 112.854 112.854 114.458 -1.604 RESID 31 (Y): HA 4.480 4.480 4.940 -0.460 RESID 31 (Y): CA 56.372 56.372 56.531 -0.159 RESID 31 (Y): CB 41.159 41.159 39.401 1.758 RESID 31 (Y): H 7.294 7.294 7.141 0.153 RESID 32 (L): N 122.615 122.615 121.257 1.358 RESID 32 (L): HA 4.710 4.710 4.612 0.098 RESID 32 (L): CA 52.902 52.902 53.844 -0.942 RESID 32 (L): CB 44.626 44.626 44.934 -0.308 RESID 32 (L): H 8.426 8.426 8.281 0.145 RESID 33 (S): N 119.224 119.224 116.350 2.874 RESID 33 (S): HA 4.583 4.583 4.519 0.064 RESID 33 (S): CA 56.483 56.483 57.309 -0.826 RESID 33 (S): CB 65.258 65.258 64.596 0.662 RESID 33 (S): H 9.322 9.322 8.429 0.893 RESID 34 (L): N 121.601 121.601 122.668 -1.067 RESID 34 (L): HA 3.977 3.977 4.080 -0.103 RESID 34 (L): CA 58.871 58.871 58.003 0.868 RESID 34 (L): CB 41.363 41.363 42.081 -0.718 RESID 34 (L): H 8.808 8.808 8.692 0.116 RESID 35 (T): N 113.816 113.816 113.670 0.146 RESID 35 (T): HA 3.944 3.944 3.937 0.007 RESID 35 (T): CA 65.721 65.721 66.538 -0.817 RESID 35 (T): CB 68.367 68.367 67.912 0.455 RESID 35 (T): H 8.104 8.104 8.358 -0.254 RESID 36 (E): N 123.125 123.125 121.470 1.655 RESID 36 (E): HA 3.977 3.977 4.004 -0.027 RESID 36 (E): CA 58.878 58.878 59.767 -0.889 RESID 36 (E): CB 30.407 30.407 28.873 1.534 RESID 36 (E): H 7.691 7.691 8.548 -0.857 RESID 37 (R): N 119.258 119.258 119.159 0.099 RESID 37 (R): HA 3.756 3.756 4.034 -0.278 RESID 37 (R): CA 60.021 60.021 58.987 1.034 RESID 37 (R): CB 30.855 30.855 30.100 0.755 RESID 37 (R): H 8.726 8.726 8.008 0.718 RESID 38 (S): N 113.573 113.573 115.908 -2.335 RESID 38 (S): HA 4.073 4.073 4.147 -0.074 RESID 38 (S): CA 61.865 61.865 61.695 0.170 RESID 38 (S): CB 62.685 62.685 62.744 -0.059 RESID 38 (S): H 8.039 8.039 7.795 0.244 RESID 39 (Q): N 121.912 121.912 120.222 1.690 RESID 39 (Q): HA 4.115 4.115 3.958 0.157 RESID 39 (Q): CA 59.085 59.085 58.691 0.394 RESID 39 (Q): CB 28.167 28.167 28.372 -0.205 RESID 39 (Q): H 8.033 8.033 7.864 0.169 RESID 40 (I): N 121.716 121.716 119.946 1.770 RESID 40 (I): HA 3.879 3.879 3.623 0.256 RESID 40 (I): CA 64.361 64.361 65.327 -0.966 RESID 40 (I): CB 38.129 38.129 37.558 0.571 RESID 40 (I): H 8.205 8.205 8.530 -0.325 RESID 41 (A): N 122.005 122.005 122.853 -0.848 RESID 41 (A): HA 3.663 3.663 3.933 -0.270 RESID 41 (A): CA 55.947 55.947 55.316 0.631 RESID 41 (A): CB 17.516 17.516 18.111 -0.595 RESID 41 (A): H 8.301 8.301 7.870 0.431 RESID 42 (H): N 114.193 114.193 117.907 -3.714 RESID 42 (H): HA 4.394 4.394 4.256 0.138 RESID 42 (H): CA 58.649 58.649 59.215 -0.566 RESID 42 (H): CB 28.871 28.871 30.025 -1.154 RESID 42 (H): H 8.091 8.091 8.467 -0.376 RESID 43 (A): N 122.121 122.121 121.937 0.184 RESID 43 (A): HA 4.066 4.066 4.219 -0.153 RESID 43 (A): CA 54.856 54.856 54.552 0.304 RESID 43 (A): CB 18.317 18.317 18.993 -0.676 RESID 43 (A): H 8.167 8.167 8.420 -0.253 RESID 44 (L): N 114.117 114.117 115.912 -1.795 RESID 44 (L): HA 4.327 4.327 4.515 -0.188 RESID 44 (L): CA 54.171 54.171 54.130 0.041 RESID 44 (L): CB 42.472 42.472 42.867 -0.395 RESID 44 (L): H 8.037 8.037 7.753 0.284 RESID 45 (K): N 117.081 117.081 118.236 -1.155 RESID 45 (K): HA 3.948 3.948 3.973 -0.025 RESID 45 (K): CA 57.214 57.214 56.991 0.223 RESID 45 (K): CB 28.359 28.359 29.845 -1.486 RESID 45 (K): H 7.806 7.806 7.779 0.027 RESID 46 (L): N 119.781 119.781 119.790 -0.009 RESID 46 (L): HA 4.779 4.779 4.835 -0.056 RESID 46 (L): CA 52.375 52.375 53.246 -0.871 RESID 46 (L): CB 47.430 47.430 45.612 1.818 RESID 46 (L): H 8.393 8.393 8.172 0.221 RESID 47 (S): N 114.982 114.982 112.636 2.346 RESID 47 (S): HA 4.772 4.772 4.733 0.039 RESID 47 (S): CA 56.659 56.659 56.167 0.492 RESID 47 (S): CB 64.905 64.905 66.013 -1.108 RESID 47 (S): H 8.817 8.817 8.230 0.587 RESID 48 (E): N 122.917 122.917 123.019 -0.102 RESID 48 (E): HA 3.663 3.663 4.056 -0.393 RESID 48 (E): CA 61.142 61.142 59.985 1.157 RESID 48 (E): CB 28.993 28.993 29.392 -0.399 RESID 48 (E): H 9.232 9.232 8.901 0.331 RESID 49 (V): N 118.250 118.250 119.748 -1.498 RESID 49 (V): HA 3.770 3.770 3.823 -0.053 RESID 49 (V): CA 65.693 65.693 66.473 -0.780 RESID 49 (V): CB 31.820 31.820 31.093 0.727 RESID 49 (V): H 8.015 8.015 8.215 -0.200 RESID 50 (Q): HA 4.155 4.155 4.182 -0.027 RESID 50 (Q): CA 59.241 59.241 59.193 0.048 RESID 50 (Q): CB 29.517 29.517 28.350 1.167 RESID 50 (Q): H 7.714 7.714 7.765 -0.051 RESID 51 (V): N 119.155 119.155 120.050 -0.895 RESID 51 (V): HA 3.693 3.693 3.946 -0.253 RESID 51 (V): CA 67.404 67.404 66.304 1.100 RESID 51 (V): CB 32.193 32.193 31.037 1.156 RESID 51 (V): H 7.705 7.705 8.333 -0.628 RESID 52 (K): N 121.165 121.165 121.155 0.010 RESID 52 (K): HA 4.273 4.273 4.111 0.162 RESID 52 (K): CA 59.846 59.846 60.096 -0.250 RESID 52 (K): CB 33.195 33.195 32.459 0.736 RESID 52 (K): H 8.545 8.545 7.992 0.553 RESID 53 (I): N 120.436 120.436 119.031 1.405 RESID 53 (I): HA 3.829 3.829 3.764 0.065 RESID 53 (I): CA 64.231 64.231 65.189 -0.958 RESID 53 (I): CB 37.978 37.978 37.851 0.127 RESID 53 (I): H 8.733 8.733 8.559 0.174 RESID 54 (W): N 122.076 122.076 121.648 0.428 RESID 54 (W): HA 4.014 4.014 4.030 -0.016 RESID 54 (W): CA 63.402 63.402 61.892 1.510 RESID 54 (W): CB 28.857 28.857 29.372 -0.515 RESID 54 (W): H 8.522 8.522 7.840 0.682 RESID 55 (F): N 119.314 119.314 117.979 1.335 RESID 55 (F): HA 3.718 3.718 3.923 -0.205 RESID 55 (F): CA 63.373 63.373 63.114 0.259 RESID 55 (F): CB 39.325 39.325 38.772 0.553 RESID 55 (F): H 9.087 9.087 8.949 0.138 RESID 56 (Q): N 119.067 119.067 118.900 0.167 RESID 56 (Q): HA 3.995 3.995 3.969 0.026 RESID 56 (Q): CA 59.478 59.478 59.440 0.038 RESID 56 (Q): CB 28.528 28.528 28.499 0.029 RESID 56 (Q): H 8.148 8.148 8.603 -0.455 RESID 57 (N): N 119.662 119.662 118.068 1.594 RESID 57 (N): HA 4.354 4.354 4.419 -0.065 RESID 57 (N): CA 55.317 55.317 55.800 -0.483 RESID 57 (N): CB 37.725 37.725 37.935 -0.210 RESID 57 (N): H 8.396 8.396 8.210 0.186 RESID 58 (R): N 124.411 124.411 120.248 4.163 RESID 58 (R): HA 3.508 3.508 3.640 -0.132 RESID 58 (R): CA 56.145 56.145 57.842 -1.697 RESID 58 (R): CB 27.957 27.957 28.862 -0.905 RESID 58 (R): H 8.454 8.454 8.150 0.304 RESID 59 (R): HA 4.354 4.354 4.357 -0.003 RESID 59 (R): CA 60.459 60.459 59.533 0.926 RESID 59 (R): CB 32.018 32.018 30.054 1.964 RESID 60 (A): N 121.683 121.683 122.521 -0.838 RESID 60 (A): HA 4.195 4.195 4.130 0.065 RESID 60 (A): CA 54.946 54.946 55.206 -0.260 RESID 60 (A): CB 17.671 17.671 18.067 -0.396 RESID 60 (A): H 7.524 7.524 7.746 -0.222 RESID 61 (K): N 118.243 118.243 118.540 -0.297 RESID 61 (K): HA 4.026 4.026 3.959 0.067 RESID 61 (K): CA 58.604 58.604 59.117 -0.513 RESID 61 (K): CB 32.727 32.727 32.389 0.338 RESID 61 (K): H 7.352 7.352 7.505 -0.153 RESID 62 (W): N 121.102 121.102 120.307 0.795 RESID 62 (W): HA 4.643 4.643 4.378 0.265 RESID 62 (W): CA 58.923 58.923 60.398 -1.475 RESID 62 (W): CB 29.586 29.586 29.915 -0.329 RESID 62 (W): H 7.934 7.934 8.033 -0.099 RESID 63 (K): N 118.454 118.454 118.033 0.421 RESID 63 (K): HA 3.657 3.657 3.672 -0.015 RESID 63 (K): CA 57.708 57.708 59.509 -1.801 RESID 63 (K): CB 32.673 32.673 31.931 0.742 RESID 63 (K): H 8.328 8.328 8.216 0.112 RESID 64 (R): N 119.371 119.371 115.355 4.016 RESID 64 (R): HA 4.094 4.094 4.195 -0.101 RESID 64 (R): CA 57.575 57.575 56.413 1.162 RESID 64 (R): CB 30.042 30.042 29.561 0.481 RESID 64 (R): H 7.605 7.605 7.547 0.058 RESID 65 (I): N 120.717 120.717 116.320 4.397 RESID 65 (I): HA 3.994 3.994 4.163 -0.169 RESID 65 (I): CA 62.122 62.122 61.632 0.490 RESID 65 (I): CB 38.200 38.200 39.542 -1.342 RESID 65 (I): H 7.933 7.933 7.750 0.183 RESID 66 (K): N 123.684 123.684 121.721 1.963 RESID 66 (K): HA 4.140 4.140 3.952 0.188 RESID 66 (K): CA 56.691 56.691 58.764 -2.072 RESID 66 (K): CB 32.356 32.356 32.751 -0.395 RESID 66 (K): H 8.180 8.180 8.035 0.145 RESID 67 (A): N 123.678 123.678 117.266 6.412 RESID 67 (A): HA 4.274 4.274 4.464 -0.190 RESID 67 (A): CA 52.548 52.548 51.782 0.766 RESID 67 (A): CB 19.080 19.080 20.890 -1.810 RESID 67 (A): H 7.959 7.959 7.481 0.478 RESID 68 (G): N 107.345 107.345 109.087 -1.742 RESID 68 (G): CA 45.274 45.274 45.072 0.202 RESID 68 (G): H 8.157 8.157 7.977 0.180 RESID 69 (N): N 118.854 118.854 121.955 -3.101 RESID 69 (N): HA 4.757 4.757 4.880 -0.123 RESID 69 (N): CA 53.066 53.066 52.296 0.770 RESID 69 (N): CB 38.948 38.948 40.760 -1.812 RESID 69 (N): H 8.230 8.230 7.839 0.391 RESID 70 (V): N 119.499 119.499 124.118 -4.619 RESID 70 (V): HA 4.206 4.206 3.958 0.248 RESID 70 (V): CA 62.062 62.062 63.319 -1.258 RESID 70 (V): CB 32.804 32.804 31.781 1.023 RESID 70 (V): H 8.109 8.109 8.301 -0.192 N HA C CA CB H RESID 4 (G): 2.076 ----- ----- 0.496 ----- 0.355 RESID 5 (G): 1.723 ----- ----- 0.332 ----- -0.053 RESID 6 (K): 3.065 -0.619 ----- 1.552 -0.952 0.232 RESID 7 (S): 1.752 -0.238 ----- 0.058 -0.365 -0.146 RESID 8 (R): 2.507 -0.309 ----- 0.152 -1.155 0.784 RESID 9 (R): 1.285 -0.107 ----- -0.575 -0.808 -0.311 RESID 10 (R): 4.843 0.250 ----- -1.206 2.314 -0.075 RESID 11 (R): 5.863 -0.248 ----- 1.392 -2.562 0.483 RESID 12 (T): 2.251 0.163 ----- -1.595 0.514 0.017 RESID 13 (A): 3.754 0.225 ----- -1.492 0.295 -0.225 RESID 14 (F): 4.075 -0.062 ----- 1.096 -1.317 0.481 RESID 15 (T): 0.731 -0.320 ----- 0.283 0.218 0.274 RESID 16 (S): 0.567 -0.144 ----- 0.031 -0.824 0.341 RESID 17 (E): -0.840 -0.026 ----- 0.419 -0.317 0.218 RESID 18 (Q): -0.544 -0.233 ----- 0.071 -1.006 0.143 RESID 19 (L): -1.931 -0.097 ----- 0.659 -0.018 -0.395 RESID 20 (L): -0.818 -0.019 ----- 0.209 -0.110 0.607 RESID 21 (E): 0.574 -0.033 ----- -0.255 0.089 -0.144 RESID 22 (L): 2.992 -0.474 ----- 0.600 -2.823 0.239 RESID 23 (E): 0.499 0.000 ----- 0.122 -0.108 0.210 RESID 24 (K): -0.353 -0.057 ----- 0.153 -0.134 0.373 RESID 25 (E): 3.266 -0.022 ----- 0.462 -1.081 0.240 RESID 26 (F): -2.080 -0.257 ----- -1.754 1.655 -0.052 RESID 27 (H): -5.269 -0.374 ----- -1.726 -2.568 -0.430 RESID 28 (C): 0.078 -0.085 ----- -2.029 2.369 -0.316 RESID 29 (K): 3.101 0.177 ----- -0.102 2.031 0.585 RESID 30 (K): 2.085 -0.001 ----- 0.478 -0.131 -0.230 RESID 31 (Y): -1.604 -0.460 ----- -0.159 1.758 0.153 RESID 32 (L): 1.358 0.098 ----- -0.942 -0.308 0.145 RESID 33 (S): 2.874 0.064 ----- -0.826 0.662 0.893 RESID 34 (L): -1.067 -0.103 ----- 0.868 -0.718 0.116 RESID 35 (T): 0.146 0.007 ----- -0.817 0.455 -0.254 RESID 36 (E): 1.655 -0.027 ----- -0.889 1.534 -0.857 RESID 37 (R): 0.099 -0.278 ----- 1.034 0.755 0.718 RESID 38 (S): -2.335 -0.074 ----- 0.170 -0.059 0.244 RESID 39 (Q): 1.690 0.157 ----- 0.394 -0.205 0.169 RESID 40 (I): 1.770 0.256 ----- -0.966 0.571 -0.325 RESID 41 (A): -0.848 -0.270 ----- 0.631 -0.595 0.431 RESID 42 (H): -3.714 0.138 ----- -0.566 -1.154 -0.376 RESID 43 (A): 0.184 -0.153 ----- 0.304 -0.676 -0.253 RESID 44 (L): -1.795 -0.188 ----- 0.041 -0.395 0.284 RESID 45 (K): -1.155 -0.025 ----- 0.223 -1.486 0.027 RESID 46 (L): -0.009 -0.056 ----- -0.871 1.818 0.221 RESID 47 (S): 2.346 0.039 ----- 0.492 -1.108 0.587 RESID 48 (E): -0.102 -0.393 ----- 1.157 -0.399 0.331 RESID 49 (V): -1.498 -0.053 ----- -0.780 0.727 -0.200 RESID 50 (Q): ----- -0.027 ----- 0.048 1.167 -0.051 RESID 51 (V): -0.895 -0.253 ----- 1.100 1.156 -0.628 RESID 52 (K): 0.010 0.162 ----- -0.250 0.736 0.553 RESID 53 (I): 1.405 0.065 ----- -0.958 0.127 0.174 RESID 54 (W): 0.428 -0.016 ----- 1.510 -0.515 0.682 RESID 55 (F): 1.335 -0.205 ----- 0.259 0.553 0.138 RESID 56 (Q): 0.167 0.026 ----- 0.038 0.029 -0.455 RESID 57 (N): 1.594 -0.065 ----- -0.483 -0.210 0.186 RESID 58 (R): 4.163 -0.132 ----- -1.697 -0.905 0.304 RESID 59 (R): ----- -0.003 ----- 0.926 1.964 ----- RESID 60 (A): -0.838 0.065 ----- -0.260 -0.396 -0.222 RESID 61 (K): -0.297 0.067 ----- -0.513 0.338 -0.153 RESID 62 (W): 0.795 0.265 ----- -1.475 -0.329 -0.099 RESID 63 (K): 0.421 -0.015 ----- -1.801 0.742 0.112 RESID 64 (R): 4.016 -0.101 ----- 1.162 0.481 0.058 RESID 65 (I): 4.397 -0.169 ----- 0.490 -1.342 0.183 RESID 66 (K): 1.963 0.188 ----- -2.072 -0.395 0.145 RESID 67 (A): 6.412 -0.190 ----- 0.766 -1.810 0.478 RESID 68 (G): -1.742 ----- ----- 0.202 ----- 0.180 RESID 69 (N): -3.101 -0.123 ----- 0.770 -1.812 0.391 RESID 70 (V): -4.619 0.248 ----- -1.258 1.023 -0.192 DATA CS_STAT_INFO N RMS: 2.448 ppm Count: 65 Average Difference: -0.752 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 65 Average Difference: 0.069 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 68 Average Difference: 0.097 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 65 Average Difference: 0.090 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 66 Average Difference: -0.107 +/- 0.351 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.480 -0.040 RESID 3 (P): CA 63.301 63.301 62.943 0.358 RESID 3 (P): CB 31.870 31.870 32.389 -0.519 RESID 4 (G): N 109.613 109.613 114.933 -5.320 RESID 4 (G): CA 45.244 45.244 45.326 -0.082 RESID 4 (G): H 8.536 8.536 8.737 -0.201 RESID 5 (G): N 108.797 108.797 108.948 -0.151 RESID 5 (G): CA 45.252 45.252 45.356 -0.104 RESID 5 (G): H 8.298 8.298 7.878 0.420 RESID 6 (K): N 120.988 120.988 118.791 2.197 RESID 6 (K): HA 3.947 3.947 4.559 -0.612 RESID 6 (K): CA 57.258 57.258 56.745 0.513 RESID 6 (K): CB 32.910 32.910 33.598 -0.688 RESID 6 (K): H 8.313 8.313 8.158 0.155 RESID 7 (S): N 116.912 116.912 116.284 0.628 RESID 7 (S): HA 4.420 4.420 4.539 -0.119 RESID 7 (S): CA 58.338 58.338 58.701 -0.363 RESID 7 (S): CB 63.540 63.540 63.983 -0.443 RESID 7 (S): H 8.345 8.345 7.957 0.388 RESID 8 (R): N 123.496 123.496 120.582 2.914 RESID 8 (R): HA 4.339 4.339 4.034 0.305 RESID 8 (R): CA 56.038 56.038 57.504 -1.466 RESID 8 (R): CB 30.596 30.596 27.984 2.612 RESID 8 (R): H 8.410 8.410 8.599 -0.189 RESID 9 (R): N 122.569 122.569 113.562 9.007 RESID 9 (R): HA 4.308 4.308 4.685 -0.377 RESID 9 (R): CA 55.979 55.979 54.041 1.938 RESID 9 (R): CB 30.700 30.700 32.715 -2.015 RESID 9 (R): H 8.340 8.340 7.893 0.447 RESID 10 (R): N 123.464 123.464 122.215 1.249 RESID 10 (R): HA 4.328 4.328 4.176 0.152 RESID 10 (R): CA 55.926 55.926 57.323 -1.397 RESID 10 (R): CB 30.821 30.821 28.677 2.144 RESID 10 (R): H 8.457 8.457 8.690 -0.233 RESID 11 (R): N 123.477 123.477 122.328 1.149 RESID 11 (R): HA 4.389 4.389 4.406 -0.017 RESID 11 (R): CA 55.969 55.969 56.568 -0.599 RESID 11 (R): CB 30.839 30.839 31.593 -0.753 RESID 11 (R): H 8.540 8.540 8.636 -0.096 RESID 12 (T): N 116.338 116.338 112.108 4.230 RESID 12 (T): HA 4.289 4.289 4.587 -0.298 RESID 12 (T): CA 61.393 61.393 61.390 0.003 RESID 12 (T): CB 69.660 69.660 70.050 -0.390 RESID 12 (T): H 8.249 8.249 7.434 0.815 RESID 13 (A): N 127.182 127.182 123.588 3.594 RESID 13 (A): HA 4.305 4.305 4.064 0.241 RESID 13 (A): CA 52.024 52.024 53.725 -1.701 RESID 13 (A): CB 19.654 19.654 18.883 0.771 RESID 13 (A): H 8.275 8.275 8.382 -0.107 RESID 14 (F): N 118.661 118.661 115.755 2.906 RESID 14 (F): HA 4.963 4.963 4.720 0.243 RESID 14 (F): CA 56.258 56.258 56.171 0.087 RESID 14 (F): CB 40.719 40.719 40.891 -0.172 RESID 14 (F): H 8.060 8.060 7.618 0.442 RESID 15 (T): N 113.672 113.672 112.866 0.806 RESID 15 (T): HA 4.522 4.522 4.915 -0.393 RESID 15 (T): CA 60.272 60.272 60.043 0.229 RESID 15 (T): CB 70.919 70.919 70.469 0.450 RESID 15 (T): H 9.139 9.139 9.002 0.137 RESID 16 (S): N 116.722 116.722 114.743 1.979 RESID 16 (S): HA 3.934 3.934 4.258 -0.324 RESID 16 (S): CA 62.071 62.071 61.329 0.742 RESID 16 (S): CB 61.814 61.814 62.853 -1.039 RESID 16 (S): H 9.094 9.094 8.709 0.385 RESID 17 (E): N 120.784 120.784 122.977 -2.193 RESID 17 (E): HA 4.022 4.022 4.013 0.009 RESID 17 (E): CA 60.127 60.127 59.684 0.444 RESID 17 (E): CB 29.108 29.108 29.343 -0.235 RESID 17 (E): H 8.673 8.673 7.667 1.006 RESID 18 (Q): N 118.707 118.707 119.393 -0.686 RESID 18 (Q): HA 3.809 3.809 3.936 -0.127 RESID 18 (Q): CA 58.961 58.961 59.662 -0.701 RESID 18 (Q): CB 27.980 27.980 28.823 -0.843 RESID 18 (Q): H 7.748 7.748 7.716 0.032 RESID 19 (L): N 117.129 117.129 117.872 -0.743 RESID 19 (L): HA 3.629 3.629 3.994 -0.365 RESID 19 (L): CA 57.795 57.795 56.496 1.299 RESID 19 (L): CB 41.611 41.611 41.658 -0.047 RESID 19 (L): H 8.109 8.109 8.062 0.047 RESID 20 (L): N 119.459 119.459 122.145 -2.686 RESID 20 (L): HA 4.002 4.002 4.103 -0.101 RESID 20 (L): CA 58.003 58.003 57.446 0.557 RESID 20 (L): CB 41.958 41.958 42.076 -0.118 RESID 20 (L): H 7.948 7.948 7.421 0.527 RESID 21 (E): N 118.593 118.593 117.468 1.125 RESID 21 (E): HA 4.086 4.086 3.998 0.088 RESID 21 (E): CA 58.430 58.430 59.038 -0.608 RESID 21 (E): CB 29.672 29.672 29.662 0.010 RESID 21 (E): H 7.564 7.564 8.296 -0.732 RESID 22 (L): N 122.405 122.405 118.017 4.388 RESID 22 (L): HA 3.516 3.516 3.949 -0.433 RESID 22 (L): CA 58.229 58.229 57.134 1.095 RESID 22 (L): CB 37.996 37.996 41.234 -3.238 RESID 22 (L): H 8.148 8.148 8.101 0.047 RESID 23 (E): N 118.202 118.202 119.170 -0.968 RESID 23 (E): HA 4.282 4.282 4.204 0.078 RESID 23 (E): CA 58.816 58.816 59.031 -0.215 RESID 23 (E): CB 28.954 28.954 28.704 0.250 RESID 23 (E): H 7.853 7.853 8.265 -0.412 RESID 24 (K): N 120.955 120.955 120.278 0.677 RESID 24 (K): HA 4.026 4.026 3.956 0.070 RESID 24 (K): CA 59.854 59.854 59.597 0.257 RESID 24 (K): CB 32.290 32.290 32.226 0.064 RESID 24 (K): H 7.828 7.828 7.923 -0.095 RESID 25 (E): N 120.791 120.791 119.529 1.262 RESID 25 (E): HA 4.259 4.259 4.130 0.129 RESID 25 (E): CA 58.720 58.720 58.994 -0.274 RESID 25 (E): CB 28.575 28.575 29.012 -0.437 RESID 25 (E): H 8.153 8.153 8.234 -0.081 RESID 26 (F): N 115.094 115.094 117.781 -2.687 RESID 26 (F): HA 4.492 4.492 4.680 -0.188 RESID 26 (F): CA 56.446 56.446 57.585 -1.139 RESID 26 (F): CB 41.822 41.822 39.409 2.413 RESID 26 (F): H 7.404 7.404 7.539 -0.135 RESID 27 (H): N 115.592 115.592 121.025 -5.433 RESID 27 (H): HA 4.053 4.053 4.256 -0.203 RESID 27 (H): CA 58.490 58.490 60.935 -2.445 RESID 27 (H): CB 28.830 28.830 30.343 -1.513 RESID 27 (H): H 8.057 8.057 7.847 0.210 RESID 28 (C): N 116.364 116.364 116.059 0.305 RESID 28 (C): HA 4.025 4.025 4.277 -0.252 RESID 28 (C): CA 58.623 58.623 60.949 -2.326 RESID 28 (C): CB 29.921 29.921 27.402 2.519 RESID 28 (C): H 7.972 7.972 8.639 -0.667 RESID 29 (K): N 122.054 122.054 120.028 2.026 RESID 29 (K): HA 4.300 4.300 4.230 0.070 RESID 29 (K): CA 56.241 56.241 56.683 -0.442 RESID 29 (K): CB 35.189 35.189 32.727 2.462 RESID 29 (K): H 8.521 8.521 8.109 0.412 RESID 30 (K): N 118.250 118.250 116.305 1.945 RESID 30 (K): HA 3.703 3.703 4.026 -0.323 RESID 30 (K): CA 55.817 55.817 56.432 -0.615 RESID 30 (K): CB 32.454 32.454 33.915 -1.461 RESID 30 (K): H 7.830 7.830 8.626 -0.796 RESID 31 (Y): N 112.854 112.854 117.320 -4.466 RESID 31 (Y): HA 4.480 4.480 5.050 -0.570 RESID 31 (Y): CA 56.372 56.372 56.912 -0.540 RESID 31 (Y): CB 41.159 41.159 40.777 0.382 RESID 31 (Y): H 7.294 7.294 7.849 -0.555 RESID 32 (L): N 122.615 122.615 122.410 0.205 RESID 32 (L): HA 4.710 4.710 4.940 -0.230 RESID 32 (L): CA 52.902 52.902 54.178 -1.276 RESID 32 (L): CB 44.626 44.626 43.470 1.156 RESID 32 (L): H 8.426 8.426 8.494 -0.068 RESID 33 (S): N 119.224 119.224 113.960 5.264 RESID 33 (S): HA 4.583 4.583 4.753 -0.170 RESID 33 (S): CA 56.483 56.483 56.064 0.419 RESID 33 (S): CB 65.258 65.258 65.197 0.061 RESID 33 (S): H 9.322 9.322 7.975 1.347 RESID 34 (L): N 121.601 121.601 124.017 -2.416 RESID 34 (L): HA 3.977 3.977 4.017 -0.040 RESID 34 (L): CA 58.871 58.871 58.384 0.487 RESID 34 (L): CB 41.363 41.363 42.196 -0.833 RESID 34 (L): H 8.808 8.808 8.717 0.091 RESID 35 (T): N 113.816 113.816 113.775 0.041 RESID 35 (T): HA 3.944 3.944 3.999 -0.055 RESID 35 (T): CA 65.721 65.721 66.776 -1.055 RESID 35 (T): CB 68.367 68.367 68.523 -0.156 RESID 35 (T): H 8.104 8.104 8.105 -0.001 RESID 36 (E): N 123.125 123.125 121.825 1.300 RESID 36 (E): HA 3.977 3.977 4.034 -0.057 RESID 36 (E): CA 58.878 58.878 59.641 -0.763 RESID 36 (E): CB 30.407 30.407 29.282 1.125 RESID 36 (E): H 7.691 7.691 8.495 -0.804 RESID 37 (R): N 119.258 119.258 118.893 0.365 RESID 37 (R): HA 3.756 3.756 3.931 -0.175 RESID 37 (R): CA 60.021 60.021 59.201 0.820 RESID 37 (R): CB 30.855 30.855 30.174 0.681 RESID 37 (R): H 8.726 8.726 8.467 0.259 RESID 38 (S): N 113.573 113.573 115.357 -1.784 RESID 38 (S): HA 4.073 4.073 4.096 -0.023 RESID 38 (S): CA 61.865 61.865 61.330 0.535 RESID 38 (S): CB 62.685 62.685 62.795 -0.111 RESID 38 (S): H 8.039 8.039 7.702 0.337 RESID 39 (Q): N 121.912 121.912 121.024 0.888 RESID 39 (Q): HA 4.115 4.115 3.959 0.156 RESID 39 (Q): CA 59.085 59.085 59.263 -0.178 RESID 39 (Q): CB 28.167 28.167 28.762 -0.596 RESID 39 (Q): H 8.033 8.033 7.945 0.088 RESID 40 (I): N 121.716 121.716 119.637 2.079 RESID 40 (I): HA 3.879 3.879 3.670 0.209 RESID 40 (I): CA 64.361 64.361 64.822 -0.461 RESID 40 (I): CB 38.129 38.129 37.612 0.517 RESID 40 (I): H 8.205 8.205 8.381 -0.176 RESID 41 (A): N 122.005 122.005 122.927 -0.922 RESID 41 (A): HA 3.663 3.663 3.934 -0.271 RESID 41 (A): CA 55.947 55.947 55.239 0.708 RESID 41 (A): CB 17.516 17.516 18.006 -0.490 RESID 41 (A): H 8.301 8.301 7.485 0.816 RESID 42 (H): N 114.193 114.193 118.859 -4.666 RESID 42 (H): HA 4.394 4.394 4.261 0.133 RESID 42 (H): CA 58.649 58.649 58.670 -0.021 RESID 42 (H): CB 28.871 28.871 30.122 -1.251 RESID 42 (H): H 8.091 8.091 8.160 -0.069 RESID 43 (A): N 122.121 122.121 123.056 -0.935 RESID 43 (A): HA 4.066 4.066 4.125 -0.059 RESID 43 (A): CA 54.856 54.856 54.987 -0.131 RESID 43 (A): CB 18.317 18.317 18.805 -0.488 RESID 43 (A): H 8.167 8.167 8.717 -0.550 RESID 44 (L): N 114.117 114.117 114.703 -0.586 RESID 44 (L): HA 4.327 4.327 4.541 -0.214 RESID 44 (L): CA 54.171 54.171 53.450 0.721 RESID 44 (L): CB 42.472 42.472 42.250 0.222 RESID 44 (L): H 8.037 8.037 7.378 0.659 RESID 45 (K): N 117.081 117.081 118.759 -1.678 RESID 45 (K): HA 3.948 3.948 3.899 0.049 RESID 45 (K): CA 57.214 57.214 57.285 -0.071 RESID 45 (K): CB 28.359 28.359 30.776 -2.417 RESID 45 (K): H 7.806 7.806 7.700 0.106 RESID 46 (L): N 119.781 119.781 117.284 2.497 RESID 46 (L): HA 4.779 4.779 4.587 0.192 RESID 46 (L): CA 52.375 52.375 53.074 -0.699 RESID 46 (L): CB 47.430 47.430 45.575 1.855 RESID 46 (L): H 8.393 8.393 8.092 0.301 RESID 47 (S): N 114.982 114.982 113.999 0.983 RESID 47 (S): HA 4.772 4.772 4.726 0.046 RESID 47 (S): CA 56.659 56.659 56.849 -0.190 RESID 47 (S): CB 64.905 64.905 65.971 -1.066 RESID 47 (S): H 8.817 8.817 8.074 0.743 RESID 48 (E): N 122.917 122.917 122.024 0.893 RESID 48 (E): HA 3.663 3.663 4.039 -0.376 RESID 48 (E): CA 61.142 61.142 59.684 1.458 RESID 48 (E): CB 28.993 28.993 29.559 -0.566 RESID 48 (E): H 9.232 9.232 9.031 0.201 RESID 49 (V): N 118.250 118.250 120.339 -2.089 RESID 49 (V): HA 3.770 3.770 3.761 0.009 RESID 49 (V): CA 65.693 65.693 66.260 -0.567 RESID 49 (V): CB 31.820 31.820 31.461 0.359 RESID 49 (V): H 8.015 8.015 8.064 -0.049 RESID 50 (Q): HA 4.155 4.155 4.089 0.066 RESID 50 (Q): CA 59.241 59.241 59.448 -0.207 RESID 50 (Q): CB 29.517 29.517 28.354 1.163 RESID 50 (Q): H 7.714 7.714 7.561 0.153 RESID 51 (V): N 119.155 119.155 119.386 -0.231 RESID 51 (V): HA 3.693 3.693 3.822 -0.129 RESID 51 (V): CA 67.404 67.404 66.206 1.198 RESID 51 (V): CB 32.193 32.193 31.163 1.030 RESID 51 (V): H 7.705 7.705 8.498 -0.793 RESID 52 (K): N 121.165 121.165 121.553 -0.388 RESID 52 (K): HA 4.273 4.273 4.016 0.257 RESID 52 (K): CA 59.846 59.846 59.660 0.187 RESID 52 (K): CB 33.195 33.195 32.361 0.834 RESID 52 (K): H 8.545 8.545 7.576 0.969 RESID 53 (I): N 120.436 120.436 119.543 0.893 RESID 53 (I): HA 3.829 3.829 3.824 0.005 RESID 53 (I): CA 64.231 64.231 65.878 -1.647 RESID 53 (I): CB 37.978 37.978 37.885 0.094 RESID 53 (I): H 8.733 8.733 8.482 0.251 RESID 54 (W): N 122.076 122.076 121.546 0.530 RESID 54 (W): HA 4.014 4.014 4.214 -0.200 RESID 54 (W): CA 63.402 63.402 62.183 1.219 RESID 54 (W): CB 28.857 28.857 29.801 -0.944 RESID 54 (W): H 8.522 8.522 8.693 -0.171 RESID 55 (F): N 119.314 119.314 118.486 0.828 RESID 55 (F): HA 3.718 3.718 4.303 -0.585 RESID 55 (F): CA 63.373 63.373 60.443 2.930 RESID 55 (F): CB 39.325 39.325 38.551 0.774 RESID 55 (F): H 9.087 9.087 8.393 0.694 RESID 56 (Q): N 119.067 119.067 119.580 -0.513 RESID 56 (Q): HA 3.995 3.995 3.882 0.113 RESID 56 (Q): CA 59.478 59.478 59.642 -0.164 RESID 56 (Q): CB 28.528 28.528 28.493 0.035 RESID 56 (Q): H 8.148 8.148 8.852 -0.704 RESID 57 (N): N 119.662 119.662 117.529 2.133 RESID 57 (N): HA 4.354 4.354 4.420 -0.066 RESID 57 (N): CA 55.317 55.317 55.728 -0.411 RESID 57 (N): CB 37.725 37.725 37.901 -0.176 RESID 57 (N): H 8.396 8.396 8.235 0.161 RESID 58 (R): N 124.411 124.411 120.760 3.651 RESID 58 (R): HA 3.508 3.508 3.521 -0.013 RESID 58 (R): CA 56.145 56.145 59.210 -3.065 RESID 58 (R): CB 27.957 27.957 29.285 -1.328 RESID 58 (R): H 8.454 8.454 7.886 0.568 RESID 59 (R): HA 4.354 4.354 4.130 0.224 RESID 59 (R): CA 60.459 60.459 59.235 1.224 RESID 59 (R): CB 32.018 32.018 30.016 2.002 RESID 60 (A): N 121.683 121.683 122.500 -0.817 RESID 60 (A): HA 4.195 4.195 4.075 0.120 RESID 60 (A): CA 54.946 54.946 55.316 -0.370 RESID 60 (A): CB 17.671 17.671 18.039 -0.368 RESID 60 (A): H 7.524 7.524 8.491 -0.967 RESID 61 (K): N 118.243 118.243 119.154 -0.911 RESID 61 (K): HA 4.026 4.026 3.935 0.091 RESID 61 (K): CA 58.604 58.604 59.271 -0.667 RESID 61 (K): CB 32.727 32.727 32.392 0.335 RESID 61 (K): H 7.352 7.352 7.474 -0.122 RESID 62 (W): N 121.102 121.102 120.947 0.155 RESID 62 (W): HA 4.643 4.643 4.222 0.421 RESID 62 (W): CA 58.923 58.923 60.998 -2.075 RESID 62 (W): CB 29.586 29.586 29.395 0.191 RESID 62 (W): H 7.934 7.934 8.402 -0.468 RESID 63 (K): N 118.454 118.454 117.961 0.493 RESID 63 (K): HA 3.657 3.657 3.553 0.104 RESID 63 (K): CA 57.708 57.708 59.326 -1.618 RESID 63 (K): CB 32.673 32.673 31.689 0.984 RESID 63 (K): H 8.328 8.328 8.515 -0.187 RESID 64 (R): N 119.371 119.371 118.066 1.305 RESID 64 (R): HA 4.094 4.094 4.173 -0.079 RESID 64 (R): CA 57.575 57.575 58.869 -1.294 RESID 64 (R): CB 30.042 30.042 30.115 -0.073 RESID 64 (R): H 7.605 7.605 7.929 -0.324 RESID 65 (I): N 120.717 120.717 119.233 1.484 RESID 65 (I): HA 3.994 3.994 3.960 0.034 RESID 65 (I): CA 62.122 62.122 63.708 -1.585 RESID 65 (I): CB 38.200 38.200 38.661 -0.461 RESID 65 (I): H 7.933 7.933 7.549 0.384 RESID 66 (K): N 123.684 123.684 119.288 4.396 RESID 66 (K): HA 4.140 4.140 4.241 -0.101 RESID 66 (K): CA 56.691 56.691 57.594 -0.903 RESID 66 (K): CB 32.356 32.356 32.510 -0.154 RESID 66 (K): H 8.180 8.180 8.287 -0.107 RESID 67 (A): N 123.678 123.678 120.518 3.160 RESID 67 (A): HA 4.274 4.274 4.482 -0.208 RESID 67 (A): CA 52.548 52.548 51.876 0.672 RESID 67 (A): CB 19.080 19.080 20.398 -1.318 RESID 67 (A): H 7.959 7.959 7.749 0.210 RESID 68 (G): N 107.345 107.345 109.138 -1.793 RESID 68 (G): CA 45.274 45.274 44.876 0.398 RESID 68 (G): H 8.157 8.157 7.860 0.297 RESID 69 (N): N 118.854 118.854 119.051 -0.197 RESID 69 (N): HA 4.757 4.757 4.285 0.472 RESID 69 (N): CA 53.066 53.066 54.000 -0.934 RESID 69 (N): CB 38.948 38.948 38.422 0.526 RESID 69 (N): H 8.230 8.230 8.336 -0.106 RESID 70 (V): N 119.499 119.499 122.241 -2.742 RESID 70 (V): HA 4.206 4.206 3.971 0.235 RESID 70 (V): CA 62.062 62.062 63.545 -1.483 RESID 70 (V): CB 32.804 32.804 31.961 0.843 RESID 70 (V): H 8.109 8.109 8.203 -0.094 N HA C CA CB H RESID 4 (G): -5.320 ----- ----- -0.082 ----- -0.201 RESID 5 (G): -0.151 ----- ----- -0.104 ----- 0.420 RESID 6 (K): 2.197 -0.612 ----- 0.513 -0.688 0.155 RESID 7 (S): 0.628 -0.119 ----- -0.363 -0.443 0.388 RESID 8 (R): 2.914 0.305 ----- -1.466 2.612 -0.189 RESID 9 (R): 9.007 -0.377 ----- 1.938 -2.015 0.447 RESID 10 (R): 1.249 0.152 ----- -1.397 2.144 -0.233 RESID 11 (R): 1.149 -0.017 ----- -0.599 -0.753 -0.096 RESID 12 (T): 4.230 -0.298 ----- 0.003 -0.390 0.815 RESID 13 (A): 3.594 0.241 ----- -1.701 0.771 -0.107 RESID 14 (F): 2.906 0.243 ----- 0.087 -0.172 0.442 RESID 15 (T): 0.806 -0.393 ----- 0.229 0.450 0.137 RESID 16 (S): 1.979 -0.324 ----- 0.742 -1.039 0.385 RESID 17 (E): -2.193 0.009 ----- 0.444 -0.235 1.006 RESID 18 (Q): -0.686 -0.127 ----- -0.701 -0.843 0.032 RESID 19 (L): -0.743 -0.365 ----- 1.299 -0.047 0.047 RESID 20 (L): -2.686 -0.101 ----- 0.557 -0.118 0.527 RESID 21 (E): 1.125 0.088 ----- -0.608 0.010 -0.732 RESID 22 (L): 4.388 -0.433 ----- 1.095 -3.238 0.047 RESID 23 (E): -0.968 0.078 ----- -0.215 0.250 -0.412 RESID 24 (K): 0.677 0.070 ----- 0.257 0.064 -0.095 RESID 25 (E): 1.262 0.129 ----- -0.274 -0.437 -0.081 RESID 26 (F): -2.687 -0.188 ----- -1.139 2.413 -0.135 RESID 27 (H): -5.433 -0.203 ----- -2.445 -1.513 0.210 RESID 28 (C): 0.305 -0.252 ----- -2.326 2.519 -0.667 RESID 29 (K): 2.026 0.070 ----- -0.442 2.462 0.412 RESID 30 (K): 1.945 -0.323 ----- -0.615 -1.461 -0.796 RESID 31 (Y): -4.466 -0.570 ----- -0.540 0.382 -0.555 RESID 32 (L): 0.205 -0.230 ----- -1.276 1.156 -0.068 RESID 33 (S): 5.264 -0.170 ----- 0.419 0.061 1.347 RESID 34 (L): -2.416 -0.040 ----- 0.487 -0.833 0.091 RESID 35 (T): 0.041 -0.055 ----- -1.055 -0.156 -0.001 RESID 36 (E): 1.300 -0.057 ----- -0.763 1.125 -0.804 RESID 37 (R): 0.365 -0.175 ----- 0.820 0.681 0.259 RESID 38 (S): -1.784 -0.023 ----- 0.535 -0.111 0.337 RESID 39 (Q): 0.888 0.156 ----- -0.178 -0.596 0.088 RESID 40 (I): 2.079 0.209 ----- -0.461 0.517 -0.176 RESID 41 (A): -0.922 -0.271 ----- 0.708 -0.490 0.816 RESID 42 (H): -4.666 0.133 ----- -0.021 -1.251 -0.069 RESID 43 (A): -0.935 -0.059 ----- -0.131 -0.488 -0.550 RESID 44 (L): -0.586 -0.214 ----- 0.721 0.222 0.659 RESID 45 (K): -1.678 0.049 ----- -0.071 -2.417 0.106 RESID 46 (L): 2.497 0.192 ----- -0.699 1.855 0.301 RESID 47 (S): 0.983 0.046 ----- -0.190 -1.066 0.743 RESID 48 (E): 0.893 -0.376 ----- 1.458 -0.566 0.201 RESID 49 (V): -2.089 0.009 ----- -0.567 0.359 -0.049 RESID 50 (Q): ----- 0.066 ----- -0.207 1.163 0.153 RESID 51 (V): -0.231 -0.129 ----- 1.198 1.030 -0.793 RESID 52 (K): -0.388 0.257 ----- 0.187 0.834 0.969 RESID 53 (I): 0.893 0.005 ----- -1.647 0.094 0.251 RESID 54 (W): 0.530 -0.200 ----- 1.219 -0.944 -0.171 RESID 55 (F): 0.828 -0.585 ----- 2.930 0.774 0.694 RESID 56 (Q): -0.513 0.113 ----- -0.164 0.035 -0.704 RESID 57 (N): 2.133 -0.066 ----- -0.411 -0.176 0.161 RESID 58 (R): 3.651 -0.013 ----- -3.065 -1.328 0.568 RESID 59 (R): ----- 0.224 ----- 1.224 2.002 ----- RESID 60 (A): -0.817 0.120 ----- -0.370 -0.368 -0.967 RESID 61 (K): -0.911 0.091 ----- -0.667 0.335 -0.122 RESID 62 (W): 0.155 0.421 ----- -2.075 0.191 -0.468 RESID 63 (K): 0.493 0.104 ----- -1.618 0.984 -0.187 RESID 64 (R): 1.305 -0.079 ----- -1.294 -0.073 -0.324 RESID 65 (I): 1.484 0.034 ----- -1.585 -0.461 0.384 RESID 66 (K): 4.396 -0.101 ----- -0.903 -0.154 -0.107 RESID 67 (A): 3.160 -0.208 ----- 0.672 -1.318 0.210 RESID 68 (G): -1.793 ----- ----- 0.398 ----- 0.297 RESID 69 (N): -0.197 0.472 ----- -0.934 0.526 -0.106 RESID 70 (V): -2.742 0.235 ----- -1.483 0.843 -0.094 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 65 Average Difference: -0.430 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 65 Average Difference: 0.053 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 68 Average Difference: 0.241 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 65 Average Difference: -0.033 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 66 Average Difference: -0.061 +/- 0.473 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.329 0.111 RESID 3 (P): CA 63.301 63.301 63.259 0.042 RESID 3 (P): CB 31.870 31.870 32.530 -0.660 RESID 4 (G): N 109.613 109.613 108.347 1.266 RESID 4 (G): CA 45.244 45.244 44.293 0.951 RESID 4 (G): H 8.536 8.536 8.074 0.462 RESID 5 (G): N 108.797 108.797 108.760 0.037 RESID 5 (G): CA 45.252 45.252 44.608 0.643 RESID 5 (G): H 8.298 8.298 7.772 0.526 RESID 6 (K): N 120.988 120.988 121.074 -0.086 RESID 6 (K): HA 3.947 3.947 4.256 -0.309 RESID 6 (K): CA 57.258 57.258 56.064 1.194 RESID 6 (K): CB 32.910 32.910 32.539 0.371 RESID 6 (K): H 8.313 8.313 8.417 -0.104 RESID 7 (S): N 116.912 116.912 113.892 3.020 RESID 7 (S): HA 4.420 4.420 4.086 0.334 RESID 7 (S): CA 58.338 58.338 60.636 -2.298 RESID 7 (S): CB 63.540 63.540 62.325 1.215 RESID 7 (S): H 8.345 8.345 8.624 -0.279 RESID 8 (R): N 123.496 123.496 122.512 0.984 RESID 8 (R): HA 4.339 4.339 4.511 -0.172 RESID 8 (R): CA 56.038 56.038 55.714 0.324 RESID 8 (R): CB 30.596 30.596 31.054 -0.458 RESID 8 (R): H 8.410 8.410 8.114 0.296 RESID 9 (R): N 122.569 122.569 118.993 3.576 RESID 9 (R): HA 4.308 4.308 4.582 -0.274 RESID 9 (R): CA 55.979 55.979 55.288 0.691 RESID 9 (R): CB 30.700 30.700 32.896 -2.196 RESID 9 (R): H 8.340 8.340 7.920 0.420 RESID 10 (R): N 123.464 123.464 122.894 0.570 RESID 10 (R): HA 4.328 4.328 4.371 -0.043 RESID 10 (R): CA 55.926 55.926 57.741 -1.815 RESID 10 (R): CB 30.821 30.821 28.281 2.540 RESID 10 (R): H 8.457 8.457 8.878 -0.421 RESID 11 (R): N 123.477 123.477 118.783 4.694 RESID 11 (R): HA 4.389 4.389 4.542 -0.153 RESID 11 (R): CA 55.969 55.969 55.609 0.360 RESID 11 (R): CB 30.839 30.839 32.454 -1.615 RESID 11 (R): H 8.540 8.540 8.328 0.212 RESID 12 (T): N 116.338 116.338 114.638 1.700 RESID 12 (T): HA 4.289 4.289 4.639 -0.350 RESID 12 (T): CA 61.393 61.393 61.505 -0.112 RESID 12 (T): CB 69.660 69.660 70.226 -0.566 RESID 12 (T): H 8.249 8.249 7.541 0.708 RESID 13 (A): N 127.182 127.182 130.594 -3.412 RESID 13 (A): HA 4.305 4.305 3.720 0.585 RESID 13 (A): CA 52.024 52.024 53.847 -1.823 RESID 13 (A): CB 19.654 19.654 17.509 2.146 RESID 13 (A): H 8.275 8.275 8.556 -0.281 RESID 14 (F): N 118.661 118.661 117.593 1.068 RESID 14 (F): HA 4.963 4.963 5.093 -0.130 RESID 14 (F): CA 56.258 56.258 55.923 0.335 RESID 14 (F): CB 40.719 40.719 41.203 -0.484 RESID 14 (F): H 8.060 8.060 7.989 0.071 RESID 15 (T): N 113.672 113.672 110.054 3.618 RESID 15 (T): HA 4.522 4.522 4.827 -0.305 RESID 15 (T): CA 60.272 60.272 60.117 0.155 RESID 15 (T): CB 70.919 70.919 71.492 -0.573 RESID 15 (T): H 9.139 9.139 8.021 1.118 RESID 16 (S): N 116.722 116.722 115.046 1.676 RESID 16 (S): HA 3.934 3.934 4.301 -0.367 RESID 16 (S): CA 62.071 62.071 61.351 0.720 RESID 16 (S): CB 61.814 61.814 62.852 -1.038 RESID 16 (S): H 9.094 9.094 8.595 0.499 RESID 17 (E): N 120.784 120.784 122.329 -1.545 RESID 17 (E): HA 4.022 4.022 3.906 0.116 RESID 17 (E): CA 60.127 60.127 59.462 0.665 RESID 17 (E): CB 29.108 29.108 29.511 -0.403 RESID 17 (E): H 8.673 8.673 7.799 0.874 RESID 18 (Q): N 118.707 118.707 115.029 3.678 RESID 18 (Q): HA 3.809 3.809 4.087 -0.278 RESID 18 (Q): CA 58.961 58.961 57.179 1.782 RESID 18 (Q): CB 27.980 27.980 29.092 -1.112 RESID 18 (Q): H 7.748 7.748 7.751 -0.003 RESID 19 (L): N 117.129 117.129 116.397 0.732 RESID 19 (L): HA 3.629 3.629 4.116 -0.487 RESID 19 (L): CA 57.795 57.795 54.466 3.329 RESID 19 (L): CB 41.611 41.611 43.196 -1.585 RESID 19 (L): H 8.109 8.109 7.545 0.564 RESID 20 (L): N 119.459 119.459 120.669 -1.210 RESID 20 (L): HA 4.002 4.002 4.233 -0.231 RESID 20 (L): CA 58.003 58.003 57.600 0.403 RESID 20 (L): CB 41.958 41.958 42.641 -0.683 RESID 20 (L): H 7.948 7.948 7.904 0.044 RESID 21 (E): N 118.593 118.593 117.808 0.785 RESID 21 (E): HA 4.086 4.086 4.048 0.038 RESID 21 (E): CA 58.430 58.430 58.762 -0.332 RESID 21 (E): CB 29.672 29.672 29.528 0.144 RESID 21 (E): H 7.564 7.564 8.241 -0.677 RESID 22 (L): N 122.405 122.405 118.451 3.954 RESID 22 (L): HA 3.516 3.516 3.892 -0.376 RESID 22 (L): CA 58.229 58.229 57.644 0.585 RESID 22 (L): CB 37.996 37.996 41.117 -3.121 RESID 22 (L): H 8.148 8.148 8.048 0.100 RESID 23 (E): N 118.202 118.202 116.298 1.904 RESID 23 (E): HA 4.282 4.282 4.304 -0.022 RESID 23 (E): CA 58.816 58.816 58.741 0.075 RESID 23 (E): CB 28.954 28.954 29.010 -0.056 RESID 23 (E): H 7.853 7.853 8.372 -0.519 RESID 24 (K): N 120.955 120.955 119.403 1.552 RESID 24 (K): HA 4.026 4.026 4.259 -0.233 RESID 24 (K): CA 59.854 59.854 58.875 0.979 RESID 24 (K): CB 32.290 32.290 32.444 -0.154 RESID 24 (K): H 7.828 7.828 7.524 0.304 RESID 25 (E): N 120.791 120.791 121.020 -0.229 RESID 25 (E): HA 4.259 4.259 4.151 0.108 RESID 25 (E): CA 58.720 58.720 59.079 -0.359 RESID 25 (E): CB 28.575 28.575 29.495 -0.920 RESID 25 (E): H 8.153 8.153 7.944 0.209 RESID 26 (F): N 115.094 115.094 116.712 -1.618 RESID 26 (F): HA 4.492 4.492 4.914 -0.422 RESID 26 (F): CA 56.446 56.446 58.609 -2.163 RESID 26 (F): CB 41.822 41.822 39.412 2.410 RESID 26 (F): H 7.404 7.404 7.660 -0.256 RESID 27 (H): N 115.592 115.592 118.550 -2.958 RESID 27 (H): HA 4.053 4.053 4.333 -0.280 RESID 27 (H): CA 58.490 58.490 59.433 -0.943 RESID 27 (H): CB 28.830 28.830 30.700 -1.869 RESID 27 (H): H 8.057 8.057 8.147 -0.090 RESID 28 (C): N 116.364 116.364 114.528 1.836 RESID 28 (C): HA 4.025 4.025 4.508 -0.483 RESID 28 (C): CA 58.623 58.623 58.183 0.440 RESID 28 (C): CB 29.921 29.921 30.092 -0.171 RESID 28 (C): H 7.972 7.972 7.596 0.376 RESID 29 (K): N 122.054 122.054 122.169 -0.115 RESID 29 (K): HA 4.300 4.300 4.150 0.150 RESID 29 (K): CA 56.241 56.241 55.291 0.950 RESID 29 (K): CB 35.189 35.189 32.234 2.955 RESID 29 (K): H 8.521 8.521 7.478 1.044 RESID 30 (K): N 118.250 118.250 122.079 -3.829 RESID 30 (K): HA 3.703 3.703 3.249 0.454 RESID 30 (K): CA 55.817 55.817 57.100 -1.283 RESID 30 (K): CB 32.454 32.454 32.318 0.136 RESID 30 (K): H 7.830 7.830 8.195 -0.365 RESID 31 (Y): N 112.854 112.854 113.566 -0.712 RESID 31 (Y): HA 4.480 4.480 4.811 -0.331 RESID 31 (Y): CA 56.372 56.372 55.272 1.100 RESID 31 (Y): CB 41.159 41.159 38.669 2.490 RESID 31 (Y): H 7.294 7.294 7.013 0.281 RESID 32 (L): N 122.615 122.615 125.943 -3.328 RESID 32 (L): HA 4.710 4.710 4.320 0.390 RESID 32 (L): CA 52.902 52.902 54.438 -1.536 RESID 32 (L): CB 44.626 44.626 42.204 2.422 RESID 32 (L): H 8.426 8.426 8.301 0.125 RESID 33 (S): N 119.224 119.224 117.579 1.645 RESID 33 (S): HA 4.583 4.583 4.438 0.145 RESID 33 (S): CA 56.483 56.483 57.663 -1.180 RESID 33 (S): CB 65.258 65.258 64.484 0.774 RESID 33 (S): H 9.322 9.322 8.288 1.034 RESID 34 (L): N 121.601 121.601 121.342 0.259 RESID 34 (L): HA 3.977 3.977 4.152 -0.175 RESID 34 (L): CA 58.871 58.871 58.181 0.690 RESID 34 (L): CB 41.363 41.363 42.119 -0.756 RESID 34 (L): H 8.808 8.808 8.642 0.166 RESID 35 (T): N 113.816 113.816 113.718 0.098 RESID 35 (T): HA 3.944 3.944 3.979 -0.035 RESID 35 (T): CA 65.721 65.721 66.943 -1.222 RESID 35 (T): CB 68.367 68.367 67.767 0.600 RESID 35 (T): H 8.104 8.104 8.425 -0.321 RESID 36 (E): N 123.125 123.125 120.930 2.195 RESID 36 (E): HA 3.977 3.977 4.018 -0.041 RESID 36 (E): CA 58.878 58.878 59.885 -1.007 RESID 36 (E): CB 30.407 30.407 28.900 1.507 RESID 36 (E): H 7.691 7.691 8.667 -0.976 RESID 37 (R): N 119.258 119.258 119.505 -0.247 RESID 37 (R): HA 3.756 3.756 3.975 -0.219 RESID 37 (R): CA 60.021 60.021 59.111 0.909 RESID 37 (R): CB 30.855 30.855 30.170 0.685 RESID 37 (R): H 8.726 8.726 8.043 0.683 RESID 38 (S): N 113.573 113.573 115.269 -1.696 RESID 38 (S): HA 4.073 4.073 4.213 -0.140 RESID 38 (S): CA 61.865 61.865 61.395 0.470 RESID 38 (S): CB 62.685 62.685 62.597 0.088 RESID 38 (S): H 8.039 8.039 7.701 0.338 RESID 39 (Q): N 121.912 121.912 120.575 1.337 RESID 39 (Q): HA 4.115 4.115 3.936 0.179 RESID 39 (Q): CA 59.085 59.085 59.213 -0.128 RESID 39 (Q): CB 28.167 28.167 28.421 -0.254 RESID 39 (Q): H 8.033 8.033 7.869 0.164 RESID 40 (I): N 121.716 121.716 119.826 1.890 RESID 40 (I): HA 3.879 3.879 3.692 0.187 RESID 40 (I): CA 64.361 64.361 65.485 -1.124 RESID 40 (I): CB 38.129 38.129 37.634 0.495 RESID 40 (I): H 8.205 8.205 7.502 0.703 RESID 41 (A): N 122.005 122.005 121.963 0.042 RESID 41 (A): HA 3.663 3.663 3.977 -0.314 RESID 41 (A): CA 55.947 55.947 55.125 0.822 RESID 41 (A): CB 17.516 17.516 18.203 -0.687 RESID 41 (A): H 8.301 8.301 8.163 0.138 RESID 42 (H): N 114.193 114.193 118.820 -4.627 RESID 42 (H): HA 4.394 4.394 4.267 0.127 RESID 42 (H): CA 58.649 58.649 59.769 -1.120 RESID 42 (H): CB 28.871 28.871 30.139 -1.268 RESID 42 (H): H 8.091 8.091 8.257 -0.166 RESID 43 (A): N 122.121 122.121 123.002 -0.881 RESID 43 (A): HA 4.066 4.066 4.106 -0.040 RESID 43 (A): CA 54.856 54.856 54.972 -0.116 RESID 43 (A): CB 18.317 18.317 18.639 -0.322 RESID 43 (A): H 8.167 8.167 8.563 -0.396 RESID 44 (L): N 114.117 114.117 117.783 -3.666 RESID 44 (L): HA 4.327 4.327 4.262 0.065 RESID 44 (L): CA 54.171 54.171 54.624 -0.453 RESID 44 (L): CB 42.472 42.472 42.352 0.120 RESID 44 (L): H 8.037 8.037 7.911 0.126 RESID 45 (K): N 117.081 117.081 118.874 -1.793 RESID 45 (K): HA 3.948 3.948 3.844 0.104 RESID 45 (K): CA 57.214 57.214 57.446 -0.232 RESID 45 (K): CB 28.359 28.359 30.123 -1.764 RESID 45 (K): H 7.806 7.806 7.796 0.010 RESID 46 (L): N 119.781 119.781 120.774 -0.993 RESID 46 (L): HA 4.779 4.779 4.604 0.175 RESID 46 (L): CA 52.375 52.375 53.661 -1.286 RESID 46 (L): CB 47.430 47.430 45.371 2.059 RESID 46 (L): H 8.393 8.393 8.268 0.125 RESID 47 (S): N 114.982 114.982 114.101 0.881 RESID 47 (S): HA 4.772 4.772 4.824 -0.052 RESID 47 (S): CA 56.659 56.659 57.013 -0.354 RESID 47 (S): CB 64.905 64.905 65.834 -0.929 RESID 47 (S): H 8.817 8.817 8.251 0.566 RESID 48 (E): N 122.917 122.917 122.756 0.161 RESID 48 (E): HA 3.663 3.663 4.014 -0.351 RESID 48 (E): CA 61.142 61.142 60.175 0.967 RESID 48 (E): CB 28.993 28.993 29.483 -0.490 RESID 48 (E): H 9.232 9.232 9.032 0.200 RESID 49 (V): N 118.250 118.250 119.863 -1.613 RESID 49 (V): HA 3.770 3.770 3.834 -0.064 RESID 49 (V): CA 65.693 65.693 66.352 -0.659 RESID 49 (V): CB 31.820 31.820 31.121 0.699 RESID 49 (V): H 8.015 8.015 8.213 -0.198 RESID 50 (Q): HA 4.155 4.155 4.163 -0.008 RESID 50 (Q): CA 59.241 59.241 59.362 -0.121 RESID 50 (Q): CB 29.517 29.517 28.449 1.068 RESID 50 (Q): H 7.714 7.714 7.771 -0.057 RESID 51 (V): N 119.155 119.155 120.263 -1.108 RESID 51 (V): HA 3.693 3.693 3.842 -0.149 RESID 51 (V): CA 67.404 67.404 67.192 0.212 RESID 51 (V): CB 32.193 32.193 31.305 0.888 RESID 51 (V): H 7.705 7.705 8.523 -0.818 RESID 52 (K): N 121.165 121.165 120.924 0.241 RESID 52 (K): HA 4.273 4.273 4.043 0.230 RESID 52 (K): CA 59.846 59.846 60.048 -0.202 RESID 52 (K): CB 33.195 33.195 32.440 0.755 RESID 52 (K): H 8.545 8.545 7.796 0.749 RESID 53 (I): N 120.436 120.436 118.540 1.896 RESID 53 (I): HA 3.829 3.829 3.774 0.055 RESID 53 (I): CA 64.231 64.231 64.975 -0.744 RESID 53 (I): CB 37.978 37.978 37.828 0.150 RESID 53 (I): H 8.733 8.733 8.575 0.158 RESID 54 (W): N 122.076 122.076 122.075 0.001 RESID 54 (W): HA 4.014 4.014 4.138 -0.124 RESID 54 (W): CA 63.402 63.402 61.966 1.436 RESID 54 (W): CB 28.857 28.857 29.570 -0.713 RESID 54 (W): H 8.522 8.522 8.146 0.376 RESID 55 (F): N 119.314 119.314 117.762 1.552 RESID 55 (F): HA 3.718 3.718 3.825 -0.107 RESID 55 (F): CA 63.373 63.373 62.558 0.815 RESID 55 (F): CB 39.325 39.325 38.751 0.575 RESID 55 (F): H 9.087 9.087 8.943 0.144 RESID 56 (Q): N 119.067 119.067 118.736 0.331 RESID 56 (Q): HA 3.995 3.995 3.924 0.071 RESID 56 (Q): CA 59.478 59.478 59.404 0.074 RESID 56 (Q): CB 28.528 28.528 28.402 0.126 RESID 56 (Q): H 8.148 8.148 8.805 -0.657 RESID 57 (N): N 119.662 119.662 117.922 1.740 RESID 57 (N): HA 4.354 4.354 4.396 -0.042 RESID 57 (N): CA 55.317 55.317 56.048 -0.731 RESID 57 (N): CB 37.725 37.725 38.209 -0.484 RESID 57 (N): H 8.396 8.396 7.892 0.504 RESID 58 (R): N 124.411 124.411 120.126 4.285 RESID 58 (R): HA 3.508 3.508 3.694 -0.186 RESID 58 (R): CA 56.145 56.145 58.121 -1.976 RESID 58 (R): CB 27.957 27.957 29.087 -1.130 RESID 58 (R): H 8.454 8.454 7.641 0.813 RESID 59 (R): HA 4.354 4.354 4.192 0.162 RESID 59 (R): CA 60.459 60.459 58.692 1.767 RESID 59 (R): CB 32.018 32.018 29.828 2.191 RESID 60 (A): N 121.683 121.683 122.090 -0.407 RESID 60 (A): HA 4.195 4.195 4.077 0.118 RESID 60 (A): CA 54.946 54.946 55.256 -0.310 RESID 60 (A): CB 17.671 17.671 18.048 -0.377 RESID 60 (A): H 7.524 7.524 7.781 -0.257 RESID 61 (K): N 118.243 118.243 119.008 -0.765 RESID 61 (K): HA 4.026 4.026 3.993 0.033 RESID 61 (K): CA 58.604 58.604 59.100 -0.496 RESID 61 (K): CB 32.727 32.727 32.383 0.344 RESID 61 (K): H 7.352 7.352 7.289 0.063 RESID 62 (W): N 121.102 121.102 121.409 -0.307 RESID 62 (W): HA 4.643 4.643 4.293 0.350 RESID 62 (W): CA 58.923 58.923 61.009 -2.086 RESID 62 (W): CB 29.586 29.586 29.460 0.126 RESID 62 (W): H 7.934 7.934 8.250 -0.316 RESID 63 (K): N 118.454 118.454 117.530 0.924 RESID 63 (K): HA 3.657 3.657 3.546 0.111 RESID 63 (K): CA 57.708 57.708 59.594 -1.886 RESID 63 (K): CB 32.673 32.673 32.040 0.633 RESID 63 (K): H 8.328 8.328 8.172 0.156 RESID 64 (R): N 119.371 119.371 116.290 3.081 RESID 64 (R): HA 4.094 4.094 4.234 -0.140 RESID 64 (R): CA 57.575 57.575 56.097 1.478 RESID 64 (R): CB 30.042 30.042 29.551 0.491 RESID 64 (R): H 7.605 7.605 7.658 -0.053 RESID 65 (I): N 120.717 120.717 118.034 2.683 RESID 65 (I): HA 3.994 3.994 4.290 -0.296 RESID 65 (I): CA 62.122 62.122 62.664 -0.542 RESID 65 (I): CB 38.200 38.200 39.860 -1.660 RESID 65 (I): H 7.933 7.933 7.905 0.028 RESID 66 (K): N 123.684 123.684 121.615 2.069 RESID 66 (K): HA 4.140 4.140 4.059 0.081 RESID 66 (K): CA 56.691 56.691 58.443 -1.752 RESID 66 (K): CB 32.356 32.356 31.483 0.873 RESID 66 (K): H 8.180 8.180 8.478 -0.298 RESID 67 (A): N 123.678 123.678 120.261 3.417 RESID 67 (A): HA 4.274 4.274 4.376 -0.102 RESID 67 (A): CA 52.548 52.548 51.202 1.346 RESID 67 (A): CB 19.080 19.080 18.409 0.671 RESID 67 (A): H 7.959 7.959 7.565 0.394 RESID 68 (G): N 107.345 107.345 108.855 -1.510 RESID 68 (G): CA 45.274 45.274 46.341 -1.067 RESID 68 (G): H 8.157 8.157 8.316 -0.159 RESID 69 (N): N 118.854 118.854 121.273 -2.419 RESID 69 (N): HA 4.757 4.757 4.845 -0.088 RESID 69 (N): CA 53.066 53.066 52.223 0.843 RESID 69 (N): CB 38.948 38.948 39.403 -0.455 RESID 69 (N): H 8.230 8.230 8.019 0.211 RESID 70 (V): N 119.499 119.499 118.337 1.162 RESID 70 (V): HA 4.206 4.206 4.313 -0.107 RESID 70 (V): CA 62.062 62.062 61.769 0.293 RESID 70 (V): CB 32.804 32.804 32.481 0.323 RESID 70 (V): H 8.109 8.109 8.230 -0.121 N HA C CA CB H RESID 4 (G): 1.266 ----- ----- 0.951 ----- 0.462 RESID 5 (G): 0.037 ----- ----- 0.643 ----- 0.526 RESID 6 (K): -0.086 -0.309 ----- 1.194 0.371 -0.104 RESID 7 (S): 3.020 0.334 ----- -2.298 1.215 -0.279 RESID 8 (R): 0.984 -0.172 ----- 0.324 -0.458 0.296 RESID 9 (R): 3.576 -0.274 ----- 0.691 -2.196 0.420 RESID 10 (R): 0.570 -0.043 ----- -1.815 2.540 -0.421 RESID 11 (R): 4.694 -0.153 ----- 0.360 -1.615 0.212 RESID 12 (T): 1.700 -0.350 ----- -0.112 -0.566 0.708 RESID 13 (A): -3.412 0.585 ----- -1.823 2.146 -0.281 RESID 14 (F): 1.068 -0.130 ----- 0.335 -0.484 0.071 RESID 15 (T): 3.618 -0.305 ----- 0.155 -0.573 1.118 RESID 16 (S): 1.676 -0.367 ----- 0.720 -1.038 0.499 RESID 17 (E): -1.545 0.116 ----- 0.665 -0.403 0.874 RESID 18 (Q): 3.678 -0.278 ----- 1.782 -1.112 -0.003 RESID 19 (L): 0.732 -0.487 ----- 3.329 -1.585 0.564 RESID 20 (L): -1.210 -0.231 ----- 0.403 -0.683 0.044 RESID 21 (E): 0.785 0.038 ----- -0.332 0.144 -0.677 RESID 22 (L): 3.954 -0.376 ----- 0.585 -3.121 0.100 RESID 23 (E): 1.904 -0.022 ----- 0.075 -0.056 -0.519 RESID 24 (K): 1.552 -0.233 ----- 0.979 -0.154 0.304 RESID 25 (E): -0.229 0.108 ----- -0.359 -0.920 0.209 RESID 26 (F): -1.618 -0.422 ----- -2.163 2.410 -0.256 RESID 27 (H): -2.958 -0.280 ----- -0.943 -1.869 -0.090 RESID 28 (C): 1.836 -0.483 ----- 0.440 -0.171 0.376 RESID 29 (K): -0.115 0.150 ----- 0.950 2.955 1.044 RESID 30 (K): -3.829 0.454 ----- -1.283 0.136 -0.365 RESID 31 (Y): -0.712 -0.331 ----- 1.100 2.490 0.281 RESID 32 (L): -3.328 0.390 ----- -1.536 2.422 0.125 RESID 33 (S): 1.645 0.145 ----- -1.180 0.774 1.034 RESID 34 (L): 0.259 -0.175 ----- 0.690 -0.756 0.166 RESID 35 (T): 0.098 -0.035 ----- -1.222 0.600 -0.321 RESID 36 (E): 2.195 -0.041 ----- -1.007 1.507 -0.976 RESID 37 (R): -0.247 -0.219 ----- 0.909 0.685 0.683 RESID 38 (S): -1.696 -0.140 ----- 0.470 0.088 0.338 RESID 39 (Q): 1.337 0.179 ----- -0.128 -0.254 0.164 RESID 40 (I): 1.890 0.187 ----- -1.124 0.495 0.703 RESID 41 (A): 0.042 -0.314 ----- 0.822 -0.687 0.138 RESID 42 (H): -4.627 0.127 ----- -1.120 -1.268 -0.166 RESID 43 (A): -0.881 -0.040 ----- -0.116 -0.322 -0.396 RESID 44 (L): -3.666 0.065 ----- -0.453 0.120 0.126 RESID 45 (K): -1.793 0.104 ----- -0.232 -1.764 0.010 RESID 46 (L): -0.993 0.175 ----- -1.286 2.059 0.125 RESID 47 (S): 0.881 -0.052 ----- -0.354 -0.929 0.566 RESID 48 (E): 0.161 -0.351 ----- 0.967 -0.490 0.200 RESID 49 (V): -1.613 -0.064 ----- -0.659 0.699 -0.198 RESID 50 (Q): ----- -0.008 ----- -0.121 1.068 -0.057 RESID 51 (V): -1.108 -0.149 ----- 0.212 0.888 -0.818 RESID 52 (K): 0.241 0.230 ----- -0.202 0.755 0.749 RESID 53 (I): 1.896 0.055 ----- -0.744 0.150 0.158 RESID 54 (W): 0.001 -0.124 ----- 1.436 -0.713 0.376 RESID 55 (F): 1.552 -0.107 ----- 0.815 0.575 0.144 RESID 56 (Q): 0.331 0.071 ----- 0.074 0.126 -0.657 RESID 57 (N): 1.740 -0.042 ----- -0.731 -0.484 0.504 RESID 58 (R): 4.285 -0.186 ----- -1.976 -1.130 0.813 RESID 59 (R): ----- 0.162 ----- 1.767 2.191 ----- RESID 60 (A): -0.407 0.118 ----- -0.310 -0.377 -0.257 RESID 61 (K): -0.765 0.033 ----- -0.496 0.344 0.063 RESID 62 (W): -0.307 0.350 ----- -2.086 0.126 -0.316 RESID 63 (K): 0.924 0.111 ----- -1.886 0.633 0.156 RESID 64 (R): 3.081 -0.140 ----- 1.478 0.491 -0.053 RESID 65 (I): 2.683 -0.296 ----- -0.542 -1.660 0.028 RESID 66 (K): 2.069 0.081 ----- -1.752 0.873 -0.298 RESID 67 (A): 3.417 -0.102 ----- 1.346 0.671 0.394 RESID 68 (G): -1.510 ----- ----- -1.067 ----- -0.159 RESID 69 (N): -2.419 -0.088 ----- 0.843 -0.455 0.211 RESID 70 (V): 1.162 -0.107 ----- 0.293 0.323 -0.121 DATA CS_STAT_INFO N RMS: 2.117 ppm Count: 65 Average Difference: -0.423 +/- 2.091 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 65 Average Difference: 0.055 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 68 Average Difference: 0.083 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 65 Average Difference: -0.063 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 66 Average Difference: -0.126 +/- 0.443 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.520 -0.080 RESID 3 (P): CA 63.301 63.301 62.932 0.369 RESID 3 (P): CB 31.870 31.870 32.564 -0.694 RESID 4 (G): N 109.613 109.613 109.952 -0.339 RESID 4 (G): CA 45.244 45.244 45.016 0.228 RESID 4 (G): H 8.536 8.536 8.443 0.093 RESID 5 (G): N 108.797 108.797 107.074 1.723 RESID 5 (G): CA 45.252 45.252 45.489 -0.237 RESID 5 (G): H 8.298 8.298 8.594 -0.296 RESID 6 (K): N 120.988 120.988 119.010 1.978 RESID 6 (K): HA 3.947 3.947 4.258 -0.311 RESID 6 (K): CA 57.258 57.258 56.658 0.600 RESID 6 (K): CB 32.910 32.910 32.613 0.297 RESID 6 (K): H 8.313 8.313 8.335 -0.022 RESID 7 (S): N 116.912 116.912 115.584 1.328 RESID 7 (S): HA 4.420 4.420 4.676 -0.256 RESID 7 (S): CA 58.338 58.338 57.519 0.819 RESID 7 (S): CB 63.540 63.540 66.099 -2.559 RESID 7 (S): H 8.345 8.345 7.647 0.698 RESID 8 (R): N 123.496 123.496 121.463 2.033 RESID 8 (R): HA 4.339 4.339 4.577 -0.238 RESID 8 (R): CA 56.038 56.038 56.984 -0.946 RESID 8 (R): CB 30.596 30.596 30.922 -0.326 RESID 8 (R): H 8.410 8.410 8.615 -0.205 RESID 9 (R): N 122.569 122.569 122.117 0.452 RESID 9 (R): HA 4.308 4.308 4.706 -0.398 RESID 9 (R): CA 55.979 55.979 54.426 1.553 RESID 9 (R): CB 30.700 30.700 32.290 -1.590 RESID 9 (R): H 8.340 8.340 8.200 0.140 RESID 10 (R): N 123.464 123.464 121.034 2.430 RESID 10 (R): HA 4.328 4.328 4.162 0.166 RESID 10 (R): CA 55.926 55.926 57.628 -1.702 RESID 10 (R): CB 30.821 30.821 28.670 2.151 RESID 10 (R): H 8.457 8.457 8.729 -0.272 RESID 11 (R): N 123.477 123.477 119.365 4.112 RESID 11 (R): HA 4.389 4.389 4.473 -0.084 RESID 11 (R): CA 55.969 55.969 56.477 -0.508 RESID 11 (R): CB 30.839 30.839 31.405 -0.566 RESID 11 (R): H 8.540 8.540 8.390 0.150 RESID 12 (T): N 116.338 116.338 112.423 3.915 RESID 12 (T): HA 4.289 4.289 4.612 -0.323 RESID 12 (T): CA 61.393 61.393 60.806 0.587 RESID 12 (T): CB 69.660 69.660 70.100 -0.440 RESID 12 (T): H 8.249 8.249 7.638 0.611 RESID 13 (A): N 127.182 127.182 123.998 3.184 RESID 13 (A): HA 4.305 4.305 4.026 0.279 RESID 13 (A): CA 52.024 52.024 53.640 -1.616 RESID 13 (A): CB 19.654 19.654 18.880 0.774 RESID 13 (A): H 8.275 8.275 8.259 0.016 RESID 14 (F): N 118.661 118.661 115.397 3.264 RESID 14 (F): HA 4.963 4.963 5.103 -0.140 RESID 14 (F): CA 56.258 56.258 55.584 0.674 RESID 14 (F): CB 40.719 40.719 42.380 -1.661 RESID 14 (F): H 8.060 8.060 7.720 0.340 RESID 15 (T): N 113.672 113.672 114.005 -0.333 RESID 15 (T): HA 4.522 4.522 4.797 -0.275 RESID 15 (T): CA 60.272 60.272 60.390 -0.118 RESID 15 (T): CB 70.919 70.919 70.496 0.423 RESID 15 (T): H 9.139 9.139 8.468 0.671 RESID 16 (S): N 116.722 116.722 115.397 1.325 RESID 16 (S): HA 3.934 3.934 4.150 -0.216 RESID 16 (S): CA 62.071 62.071 62.162 -0.091 RESID 16 (S): CB 61.814 61.814 62.879 -1.065 RESID 16 (S): H 9.094 9.094 8.706 0.388 RESID 17 (E): N 120.784 120.784 122.918 -2.134 RESID 17 (E): HA 4.022 4.022 3.935 0.087 RESID 17 (E): CA 60.127 60.127 59.370 0.757 RESID 17 (E): CB 29.108 29.108 29.540 -0.432 RESID 17 (E): H 8.673 8.673 7.702 0.971 RESID 18 (Q): N 118.707 118.707 118.845 -0.138 RESID 18 (Q): HA 3.809 3.809 3.985 -0.176 RESID 18 (Q): CA 58.961 58.961 58.846 0.115 RESID 18 (Q): CB 27.980 27.980 28.874 -0.894 RESID 18 (Q): H 7.748 7.748 8.025 -0.277 RESID 19 (L): N 117.129 117.129 118.668 -1.539 RESID 19 (L): HA 3.629 3.629 3.721 -0.092 RESID 19 (L): CA 57.795 57.795 57.515 0.280 RESID 19 (L): CB 41.611 41.611 41.797 -0.186 RESID 19 (L): H 8.109 8.109 8.145 -0.036 RESID 20 (L): N 119.459 119.459 118.544 0.915 RESID 20 (L): HA 4.002 4.002 4.057 -0.055 RESID 20 (L): CA 58.003 58.003 58.204 -0.201 RESID 20 (L): CB 41.958 41.958 41.582 0.376 RESID 20 (L): H 7.948 7.948 7.625 0.323 RESID 21 (E): N 118.593 118.593 118.077 0.516 RESID 21 (E): HA 4.086 4.086 4.149 -0.063 RESID 21 (E): CA 58.430 58.430 58.633 -0.203 RESID 21 (E): CB 29.672 29.672 29.350 0.322 RESID 21 (E): H 7.564 7.564 8.177 -0.613 RESID 22 (L): N 122.405 122.405 119.811 2.594 RESID 22 (L): HA 3.516 3.516 4.213 -0.697 RESID 22 (L): CA 58.229 58.229 56.795 1.434 RESID 22 (L): CB 37.996 37.996 41.429 -3.433 RESID 22 (L): H 8.148 8.148 7.663 0.485 RESID 23 (E): N 118.202 118.202 118.814 -0.612 RESID 23 (E): HA 4.282 4.282 4.125 0.157 RESID 23 (E): CA 58.816 58.816 58.974 -0.157 RESID 23 (E): CB 28.954 28.954 29.104 -0.150 RESID 23 (E): H 7.853 7.853 7.846 0.007 RESID 24 (K): N 120.955 120.955 119.923 1.032 RESID 24 (K): HA 4.026 4.026 3.981 0.045 RESID 24 (K): CA 59.854 59.854 59.686 0.168 RESID 24 (K): CB 32.290 32.290 32.347 -0.057 RESID 24 (K): H 7.828 7.828 7.614 0.214 RESID 25 (E): N 120.791 120.791 119.039 1.752 RESID 25 (E): HA 4.259 4.259 4.254 0.005 RESID 25 (E): CA 58.720 58.720 58.908 -0.188 RESID 25 (E): CB 28.575 28.575 29.263 -0.688 RESID 25 (E): H 8.153 8.153 8.139 0.014 RESID 26 (F): N 115.094 115.094 120.732 -5.638 RESID 26 (F): HA 4.492 4.492 4.760 -0.268 RESID 26 (F): CA 56.446 56.446 59.928 -3.482 RESID 26 (F): CB 41.822 41.822 39.038 2.784 RESID 26 (F): H 7.404 7.404 7.784 -0.380 RESID 27 (H): N 115.592 115.592 118.254 -2.662 RESID 27 (H): HA 4.053 4.053 4.211 -0.158 RESID 27 (H): CA 58.490 58.490 59.763 -1.273 RESID 27 (H): CB 28.830 28.830 30.547 -1.717 RESID 27 (H): H 8.057 8.057 7.953 0.104 RESID 28 (C): N 116.364 116.364 114.253 2.111 RESID 28 (C): HA 4.025 4.025 4.405 -0.380 RESID 28 (C): CA 58.623 58.623 58.551 0.072 RESID 28 (C): CB 29.921 29.921 29.801 0.120 RESID 28 (C): H 7.972 7.972 7.837 0.135 RESID 29 (K): N 122.054 122.054 122.027 0.027 RESID 29 (K): HA 4.300 4.300 4.329 -0.029 RESID 29 (K): CA 56.241 56.241 55.029 1.212 RESID 29 (K): CB 35.189 35.189 32.450 2.739 RESID 29 (K): H 8.521 8.521 8.012 0.509 RESID 30 (K): N 118.250 118.250 121.831 -3.581 RESID 30 (K): HA 3.703 3.703 3.562 0.141 RESID 30 (K): CA 55.817 55.817 57.824 -2.007 RESID 30 (K): CB 32.454 32.454 32.556 -0.102 RESID 30 (K): H 7.830 7.830 8.406 -0.577 RESID 31 (Y): N 112.854 112.854 113.235 -0.381 RESID 31 (Y): HA 4.480 4.480 4.695 -0.215 RESID 31 (Y): CA 56.372 56.372 56.213 0.159 RESID 31 (Y): CB 41.159 41.159 40.075 1.084 RESID 31 (Y): H 7.294 7.294 7.205 0.089 RESID 32 (L): N 122.615 122.615 124.180 -1.565 RESID 32 (L): HA 4.710 4.710 4.327 0.383 RESID 32 (L): CA 52.902 52.902 54.126 -1.224 RESID 32 (L): CB 44.626 44.626 41.654 2.972 RESID 32 (L): H 8.426 8.426 8.321 0.105 RESID 33 (S): N 119.224 119.224 117.004 2.220 RESID 33 (S): HA 4.583 4.583 4.493 0.090 RESID 33 (S): CA 56.483 56.483 58.088 -1.605 RESID 33 (S): CB 65.258 65.258 64.394 0.864 RESID 33 (S): H 9.322 9.322 8.266 1.056 RESID 34 (L): N 121.601 121.601 123.090 -1.489 RESID 34 (L): HA 3.977 3.977 4.021 -0.044 RESID 34 (L): CA 58.871 58.871 58.533 0.337 RESID 34 (L): CB 41.363 41.363 41.856 -0.493 RESID 34 (L): H 8.808 8.808 8.708 0.100 RESID 35 (T): N 113.816 113.816 113.600 0.216 RESID 35 (T): HA 3.944 3.944 4.070 -0.126 RESID 35 (T): CA 65.721 65.721 65.918 -0.197 RESID 35 (T): CB 68.367 68.367 68.161 0.206 RESID 35 (T): H 8.104 8.104 8.018 0.086 RESID 36 (E): N 123.125 123.125 121.259 1.866 RESID 36 (E): HA 3.977 3.977 4.041 -0.064 RESID 36 (E): CA 58.878 58.878 59.246 -0.368 RESID 36 (E): CB 30.407 30.407 28.750 1.657 RESID 36 (E): H 7.691 7.691 8.370 -0.679 RESID 37 (R): N 119.258 119.258 120.210 -0.952 RESID 37 (R): HA 3.756 3.756 3.929 -0.173 RESID 37 (R): CA 60.021 60.021 59.169 0.852 RESID 37 (R): CB 30.855 30.855 30.119 0.736 RESID 37 (R): H 8.726 8.726 8.453 0.273 RESID 38 (S): N 113.573 113.573 114.275 -0.702 RESID 38 (S): HA 4.073 4.073 3.918 0.155 RESID 38 (S): CA 61.865 61.865 61.765 0.100 RESID 38 (S): CB 62.685 62.685 62.632 0.053 RESID 38 (S): H 8.039 8.039 7.588 0.451 RESID 39 (Q): N 121.912 121.912 120.147 1.765 RESID 39 (Q): HA 4.115 4.115 3.905 0.210 RESID 39 (Q): CA 59.085 59.085 58.751 0.334 RESID 39 (Q): CB 28.167 28.167 28.706 -0.539 RESID 39 (Q): H 8.033 8.033 7.426 0.607 RESID 40 (I): N 121.716 121.716 119.866 1.850 RESID 40 (I): HA 3.879 3.879 3.626 0.253 RESID 40 (I): CA 64.361 64.361 64.874 -0.513 RESID 40 (I): CB 38.129 38.129 37.539 0.590 RESID 40 (I): H 8.205 8.205 7.675 0.530 RESID 41 (A): N 122.005 122.005 121.664 0.341 RESID 41 (A): HA 3.663 3.663 4.013 -0.350 RESID 41 (A): CA 55.947 55.947 55.044 0.903 RESID 41 (A): CB 17.516 17.516 18.371 -0.855 RESID 41 (A): H 8.301 8.301 7.722 0.579 RESID 42 (H): N 114.193 114.193 116.679 -2.486 RESID 42 (H): HA 4.394 4.394 4.397 -0.003 RESID 42 (H): CA 58.649 58.649 57.319 1.330 RESID 42 (H): CB 28.871 28.871 30.433 -1.562 RESID 42 (H): H 8.091 8.091 7.958 0.133 RESID 43 (A): N 122.121 122.121 123.570 -1.449 RESID 43 (A): HA 4.066 4.066 4.189 -0.123 RESID 43 (A): CA 54.856 54.856 54.366 0.490 RESID 43 (A): CB 18.317 18.317 19.089 -0.772 RESID 43 (A): H 8.167 8.167 8.201 -0.034 RESID 44 (L): N 114.117 114.117 118.710 -4.593 RESID 44 (L): HA 4.327 4.327 4.351 -0.024 RESID 44 (L): CA 54.171 54.171 54.558 -0.387 RESID 44 (L): CB 42.472 42.472 41.067 1.405 RESID 44 (L): H 8.037 8.037 7.768 0.269 RESID 45 (K): N 117.081 117.081 117.994 -0.913 RESID 45 (K): HA 3.948 3.948 4.020 -0.072 RESID 45 (K): CA 57.214 57.214 56.840 0.374 RESID 45 (K): CB 28.359 28.359 29.959 -1.600 RESID 45 (K): H 7.806 7.806 7.749 0.057 RESID 46 (L): N 119.781 119.781 120.965 -1.184 RESID 46 (L): HA 4.779 4.779 4.612 0.167 RESID 46 (L): CA 52.375 52.375 53.560 -1.185 RESID 46 (L): CB 47.430 47.430 45.779 1.651 RESID 46 (L): H 8.393 8.393 8.327 0.066 RESID 47 (S): N 114.982 114.982 113.531 1.451 RESID 47 (S): HA 4.772 4.772 4.828 -0.056 RESID 47 (S): CA 56.659 56.659 56.895 -0.236 RESID 47 (S): CB 64.905 64.905 65.767 -0.862 RESID 47 (S): H 8.817 8.817 8.146 0.671 RESID 48 (E): N 122.917 122.917 123.688 -0.771 RESID 48 (E): HA 3.663 3.663 4.041 -0.378 RESID 48 (E): CA 61.142 61.142 60.233 0.909 RESID 48 (E): CB 28.993 28.993 29.588 -0.595 RESID 48 (E): H 9.232 9.232 9.111 0.121 RESID 49 (V): N 118.250 118.250 119.481 -1.231 RESID 49 (V): HA 3.770 3.770 3.768 0.002 RESID 49 (V): CA 65.693 65.693 65.963 -0.270 RESID 49 (V): CB 31.820 31.820 31.490 0.330 RESID 49 (V): H 8.015 8.015 8.142 -0.127 RESID 50 (Q): HA 4.155 4.155 4.209 -0.054 RESID 50 (Q): CA 59.241 59.241 59.529 -0.288 RESID 50 (Q): CB 29.517 29.517 28.597 0.920 RESID 50 (Q): H 7.714 7.714 7.837 -0.123 RESID 51 (V): N 119.155 119.155 120.453 -1.298 RESID 51 (V): HA 3.693 3.693 3.823 -0.130 RESID 51 (V): CA 67.404 67.404 67.143 0.261 RESID 51 (V): CB 32.193 32.193 31.290 0.903 RESID 51 (V): H 7.705 7.705 8.259 -0.554 RESID 52 (K): N 121.165 121.165 120.657 0.508 RESID 52 (K): HA 4.273 4.273 4.094 0.179 RESID 52 (K): CA 59.846 59.846 60.002 -0.156 RESID 52 (K): CB 33.195 33.195 32.454 0.741 RESID 52 (K): H 8.545 8.545 8.051 0.494 RESID 53 (I): N 120.436 120.436 119.495 0.941 RESID 53 (I): HA 3.829 3.829 3.839 -0.010 RESID 53 (I): CA 64.231 64.231 65.681 -1.450 RESID 53 (I): CB 37.978 37.978 38.058 -0.080 RESID 53 (I): H 8.733 8.733 8.429 0.304 RESID 54 (W): N 122.076 122.076 121.669 0.407 RESID 54 (W): HA 4.014 4.014 4.108 -0.094 RESID 54 (W): CA 63.402 63.402 61.909 1.493 RESID 54 (W): CB 28.857 28.857 29.490 -0.633 RESID 54 (W): H 8.522 8.522 8.254 0.268 RESID 55 (F): N 119.314 119.314 118.290 1.024 RESID 55 (F): HA 3.718 3.718 4.042 -0.324 RESID 55 (F): CA 63.373 63.373 62.873 0.500 RESID 55 (F): CB 39.325 39.325 38.938 0.388 RESID 55 (F): H 9.087 9.087 9.112 -0.025 RESID 56 (Q): N 119.067 119.067 118.544 0.523 RESID 56 (Q): HA 3.995 3.995 3.986 0.009 RESID 56 (Q): CA 59.478 59.478 59.577 -0.098 RESID 56 (Q): CB 28.528 28.528 28.356 0.172 RESID 56 (Q): H 8.148 8.148 8.590 -0.442 RESID 57 (N): N 119.662 119.662 118.385 1.277 RESID 57 (N): HA 4.354 4.354 4.433 -0.079 RESID 57 (N): CA 55.317 55.317 55.514 -0.197 RESID 57 (N): CB 37.725 37.725 38.032 -0.307 RESID 57 (N): H 8.396 8.396 8.017 0.379 RESID 58 (R): N 124.411 124.411 120.785 3.626 RESID 58 (R): HA 3.508 3.508 3.441 0.067 RESID 58 (R): CA 56.145 56.145 58.116 -1.971 RESID 58 (R): CB 27.957 27.957 29.142 -1.185 RESID 58 (R): H 8.454 8.454 8.112 0.342 RESID 59 (R): HA 4.354 4.354 4.196 0.158 RESID 59 (R): CA 60.459 60.459 59.010 1.449 RESID 59 (R): CB 32.018 32.018 30.353 1.665 RESID 60 (A): N 121.683 121.683 122.161 -0.478 RESID 60 (A): HA 4.195 4.195 4.092 0.103 RESID 60 (A): CA 54.946 54.946 55.061 -0.115 RESID 60 (A): CB 17.671 17.671 18.023 -0.351 RESID 60 (A): H 7.524 7.524 7.480 0.044 RESID 61 (K): N 118.243 118.243 118.663 -0.420 RESID 61 (K): HA 4.026 4.026 3.977 0.049 RESID 61 (K): CA 58.604 58.604 59.187 -0.583 RESID 61 (K): CB 32.727 32.727 32.320 0.407 RESID 61 (K): H 7.352 7.352 7.319 0.033 RESID 62 (W): N 121.102 121.102 121.224 -0.122 RESID 62 (W): HA 4.643 4.643 4.380 0.263 RESID 62 (W): CA 58.923 58.923 60.927 -2.004 RESID 62 (W): CB 29.586 29.586 29.550 0.036 RESID 62 (W): H 7.934 7.934 7.696 0.238 RESID 63 (K): N 118.454 118.454 117.410 1.044 RESID 63 (K): HA 3.657 3.657 3.648 0.009 RESID 63 (K): CA 57.708 57.708 58.694 -0.986 RESID 63 (K): CB 32.673 32.673 31.945 0.728 RESID 63 (K): H 8.328 8.328 7.522 0.806 RESID 64 (R): N 119.371 119.371 115.550 3.821 RESID 64 (R): HA 4.094 4.094 4.311 -0.217 RESID 64 (R): CA 57.575 57.575 55.465 2.110 RESID 64 (R): CB 30.042 30.042 30.224 -0.181 RESID 64 (R): H 7.605 7.605 7.479 0.126 RESID 65 (I): N 120.717 120.717 117.273 3.444 RESID 65 (I): HA 3.994 3.994 4.580 -0.586 RESID 65 (I): CA 62.122 62.122 61.411 0.711 RESID 65 (I): CB 38.200 38.200 40.876 -2.676 RESID 65 (I): H 7.933 7.933 7.746 0.187 RESID 66 (K): N 123.684 123.684 121.021 2.663 RESID 66 (K): HA 4.140 4.140 4.115 0.025 RESID 66 (K): CA 56.691 56.691 57.561 -0.870 RESID 66 (K): CB 32.356 32.356 31.575 0.781 RESID 66 (K): H 8.180 8.180 7.955 0.225 RESID 67 (A): N 123.678 123.678 128.513 -4.835 RESID 67 (A): HA 4.274 4.274 3.923 0.351 RESID 67 (A): CA 52.548 52.548 53.395 -0.847 RESID 67 (A): CB 19.080 19.080 17.629 1.451 RESID 67 (A): H 7.959 7.959 8.846 -0.887 RESID 68 (G): N 107.345 107.345 107.988 -0.643 RESID 68 (G): CA 45.274 45.274 44.635 0.639 RESID 68 (G): H 8.157 8.157 8.134 0.023 RESID 69 (N): N 118.854 118.854 123.898 -5.044 RESID 69 (N): HA 4.757 4.757 4.917 -0.160 RESID 69 (N): CA 53.066 53.066 51.852 1.214 RESID 69 (N): CB 38.948 38.948 38.843 0.105 RESID 69 (N): H 8.230 8.230 8.369 -0.139 RESID 70 (V): N 119.499 119.499 122.328 -2.829 RESID 70 (V): HA 4.206 4.206 4.118 0.088 RESID 70 (V): CA 62.062 62.062 62.642 -0.580 RESID 70 (V): CB 32.804 32.804 32.502 0.302 RESID 70 (V): H 8.109 8.109 8.614 -0.505 N HA C CA CB H RESID 4 (G): -0.339 ----- ----- 0.228 ----- 0.093 RESID 5 (G): 1.723 ----- ----- -0.237 ----- -0.296 RESID 6 (K): 1.978 -0.311 ----- 0.600 0.297 -0.022 RESID 7 (S): 1.328 -0.256 ----- 0.819 -2.559 0.698 RESID 8 (R): 2.033 -0.238 ----- -0.946 -0.326 -0.205 RESID 9 (R): 0.452 -0.398 ----- 1.553 -1.590 0.140 RESID 10 (R): 2.430 0.166 ----- -1.702 2.151 -0.272 RESID 11 (R): 4.112 -0.084 ----- -0.508 -0.566 0.150 RESID 12 (T): 3.915 -0.323 ----- 0.587 -0.440 0.611 RESID 13 (A): 3.184 0.279 ----- -1.616 0.774 0.016 RESID 14 (F): 3.264 -0.140 ----- 0.674 -1.661 0.340 RESID 15 (T): -0.333 -0.275 ----- -0.118 0.423 0.671 RESID 16 (S): 1.325 -0.216 ----- -0.091 -1.065 0.388 RESID 17 (E): -2.134 0.087 ----- 0.757 -0.432 0.971 RESID 18 (Q): -0.138 -0.176 ----- 0.115 -0.894 -0.277 RESID 19 (L): -1.539 -0.092 ----- 0.280 -0.186 -0.036 RESID 20 (L): 0.915 -0.055 ----- -0.201 0.376 0.323 RESID 21 (E): 0.516 -0.063 ----- -0.203 0.322 -0.613 RESID 22 (L): 2.594 -0.697 ----- 1.434 -3.433 0.485 RESID 23 (E): -0.612 0.157 ----- -0.157 -0.150 0.007 RESID 24 (K): 1.032 0.045 ----- 0.168 -0.057 0.214 RESID 25 (E): 1.752 0.005 ----- -0.188 -0.688 0.014 RESID 26 (F): -5.638 -0.268 ----- -3.482 2.784 -0.380 RESID 27 (H): -2.662 -0.158 ----- -1.273 -1.717 0.104 RESID 28 (C): 2.111 -0.380 ----- 0.072 0.120 0.135 RESID 29 (K): 0.027 -0.029 ----- 1.212 2.739 0.509 RESID 30 (K): -3.581 0.141 ----- -2.007 -0.102 -0.577 RESID 31 (Y): -0.381 -0.215 ----- 0.159 1.084 0.089 RESID 32 (L): -1.565 0.383 ----- -1.224 2.972 0.105 RESID 33 (S): 2.220 0.090 ----- -1.605 0.864 1.056 RESID 34 (L): -1.489 -0.044 ----- 0.337 -0.493 0.100 RESID 35 (T): 0.216 -0.126 ----- -0.197 0.206 0.086 RESID 36 (E): 1.866 -0.064 ----- -0.368 1.657 -0.679 RESID 37 (R): -0.952 -0.173 ----- 0.852 0.736 0.273 RESID 38 (S): -0.702 0.155 ----- 0.100 0.053 0.451 RESID 39 (Q): 1.765 0.210 ----- 0.334 -0.539 0.607 RESID 40 (I): 1.850 0.253 ----- -0.513 0.590 0.530 RESID 41 (A): 0.341 -0.350 ----- 0.903 -0.855 0.579 RESID 42 (H): -2.486 -0.003 ----- 1.330 -1.562 0.133 RESID 43 (A): -1.449 -0.123 ----- 0.490 -0.772 -0.034 RESID 44 (L): -4.593 -0.024 ----- -0.387 1.405 0.269 RESID 45 (K): -0.913 -0.072 ----- 0.374 -1.600 0.057 RESID 46 (L): -1.184 0.167 ----- -1.185 1.651 0.066 RESID 47 (S): 1.451 -0.056 ----- -0.236 -0.862 0.671 RESID 48 (E): -0.771 -0.378 ----- 0.909 -0.595 0.121 RESID 49 (V): -1.231 0.002 ----- -0.270 0.330 -0.127 RESID 50 (Q): ----- -0.054 ----- -0.288 0.920 -0.123 RESID 51 (V): -1.298 -0.130 ----- 0.261 0.903 -0.554 RESID 52 (K): 0.508 0.179 ----- -0.156 0.741 0.494 RESID 53 (I): 0.941 -0.010 ----- -1.450 -0.080 0.304 RESID 54 (W): 0.407 -0.094 ----- 1.493 -0.633 0.268 RESID 55 (F): 1.024 -0.324 ----- 0.500 0.388 -0.025 RESID 56 (Q): 0.523 0.009 ----- -0.098 0.172 -0.442 RESID 57 (N): 1.277 -0.079 ----- -0.197 -0.307 0.379 RESID 58 (R): 3.626 0.067 ----- -1.971 -1.185 0.342 RESID 59 (R): ----- 0.158 ----- 1.449 1.665 ----- RESID 60 (A): -0.478 0.103 ----- -0.115 -0.351 0.044 RESID 61 (K): -0.420 0.049 ----- -0.583 0.407 0.033 RESID 62 (W): -0.122 0.263 ----- -2.004 0.036 0.238 RESID 63 (K): 1.044 0.009 ----- -0.986 0.728 0.806 RESID 64 (R): 3.821 -0.217 ----- 2.110 -0.181 0.126 RESID 65 (I): 3.444 -0.586 ----- 0.711 -2.676 0.187 RESID 66 (K): 2.663 0.025 ----- -0.870 0.781 0.225 RESID 67 (A): -4.835 0.351 ----- -0.847 1.451 -0.887 RESID 68 (G): -0.643 ----- ----- 0.639 ----- 0.023 RESID 69 (N): -5.044 -0.160 ----- 1.214 0.105 -0.139 RESID 70 (V): -2.829 0.088 ----- -0.580 0.302 -0.505 DATA CS_STAT_INFO N RMS: 2.211 ppm Count: 65 Average Difference: -0.205 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 65 Average Difference: 0.063 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 68 Average Difference: 0.086 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 65 Average Difference: -0.014 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 66 Average Difference: -0.126 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.459 -0.019 RESID 3 (P): CA 63.301 63.301 62.520 0.781 RESID 3 (P): CB 31.870 31.870 32.573 -0.703 RESID 4 (G): N 109.613 109.613 109.836 -0.223 RESID 4 (G): CA 45.244 45.244 45.024 0.220 RESID 4 (G): H 8.536 8.536 8.597 -0.061 RESID 5 (G): N 108.797 108.797 110.345 -1.548 RESID 5 (G): CA 45.252 45.252 45.028 0.224 RESID 5 (G): H 8.298 8.298 7.840 0.458 RESID 6 (K): N 120.988 120.988 121.528 -0.540 RESID 6 (K): HA 3.947 3.947 4.808 -0.861 RESID 6 (K): CA 57.258 57.258 55.850 1.408 RESID 6 (K): CB 32.910 32.910 35.521 -2.611 RESID 6 (K): H 8.313 8.313 8.833 -0.520 RESID 7 (S): N 116.912 116.912 118.266 -1.354 RESID 7 (S): HA 4.420 4.420 4.858 -0.438 RESID 7 (S): CA 58.338 58.338 57.502 0.836 RESID 7 (S): CB 63.540 63.540 65.499 -1.959 RESID 7 (S): H 8.345 8.345 8.345 -0.000 RESID 8 (R): N 123.496 123.496 121.665 1.831 RESID 8 (R): HA 4.339 4.339 4.637 -0.298 RESID 8 (R): CA 56.038 56.038 55.452 0.586 RESID 8 (R): CB 30.596 30.596 30.626 -0.030 RESID 8 (R): H 8.410 8.410 8.626 -0.216 RESID 9 (R): N 122.569 122.569 125.711 -3.142 RESID 9 (R): HA 4.308 4.308 4.109 0.199 RESID 9 (R): CA 55.979 55.979 57.025 -1.046 RESID 9 (R): CB 30.700 30.700 30.625 0.076 RESID 9 (R): H 8.340 8.340 8.865 -0.525 RESID 10 (R): N 123.464 123.464 113.279 10.185 RESID 10 (R): HA 4.328 4.328 3.935 0.393 RESID 10 (R): CA 55.926 55.926 57.517 -1.591 RESID 10 (R): CB 30.821 30.821 28.025 2.796 RESID 10 (R): H 8.457 8.457 8.631 -0.174 RESID 11 (R): N 123.477 123.477 116.836 6.641 RESID 11 (R): HA 4.389 4.389 4.443 -0.054 RESID 11 (R): CA 55.969 55.969 54.501 1.468 RESID 11 (R): CB 30.839 30.839 33.376 -2.537 RESID 11 (R): H 8.540 8.540 7.835 0.705 RESID 12 (T): N 116.338 116.338 113.543 2.795 RESID 12 (T): HA 4.289 4.289 3.983 0.306 RESID 12 (T): CA 61.393 61.393 62.259 -0.866 RESID 12 (T): CB 69.660 69.660 68.623 1.037 RESID 12 (T): H 8.249 8.249 8.289 -0.040 RESID 13 (A): N 127.182 127.182 128.941 -1.759 RESID 13 (A): HA 4.305 4.305 3.701 0.604 RESID 13 (A): CA 52.024 52.024 53.844 -1.821 RESID 13 (A): CB 19.654 19.654 18.159 1.495 RESID 13 (A): H 8.275 8.275 8.513 -0.238 RESID 14 (F): N 118.661 118.661 115.384 3.277 RESID 14 (F): HA 4.963 4.963 5.138 -0.175 RESID 14 (F): CA 56.258 56.258 56.064 0.194 RESID 14 (F): CB 40.719 40.719 41.817 -1.098 RESID 14 (F): H 8.060 8.060 7.983 0.077 RESID 15 (T): N 113.672 113.672 110.015 3.657 RESID 15 (T): HA 4.522 4.522 4.821 -0.299 RESID 15 (T): CA 60.272 60.272 59.835 0.437 RESID 15 (T): CB 70.919 70.919 71.738 -0.819 RESID 15 (T): H 9.139 9.139 7.921 1.218 RESID 16 (S): N 116.722 116.722 115.522 1.200 RESID 16 (S): HA 3.934 3.934 4.279 -0.345 RESID 16 (S): CA 62.071 62.071 61.122 0.949 RESID 16 (S): CB 61.814 61.814 62.866 -1.052 RESID 16 (S): H 9.094 9.094 8.645 0.449 RESID 17 (E): N 120.784 120.784 121.472 -0.688 RESID 17 (E): HA 4.022 4.022 4.191 -0.169 RESID 17 (E): CA 60.127 60.127 58.589 1.538 RESID 17 (E): CB 29.108 29.108 29.982 -0.874 RESID 17 (E): H 8.673 8.673 7.603 1.070 RESID 18 (Q): N 118.707 118.707 119.822 -1.115 RESID 18 (Q): HA 3.809 3.809 4.012 -0.203 RESID 18 (Q): CA 58.961 58.961 58.916 0.045 RESID 18 (Q): CB 27.980 27.980 29.002 -1.022 RESID 18 (Q): H 7.748 7.748 7.595 0.153 RESID 19 (L): N 117.129 117.129 118.451 -1.322 RESID 19 (L): HA 3.629 3.629 3.568 0.061 RESID 19 (L): CA 57.795 57.795 56.900 0.895 RESID 19 (L): CB 41.611 41.611 41.543 0.068 RESID 19 (L): H 8.109 8.109 8.352 -0.243 RESID 20 (L): N 119.459 119.459 119.576 -0.117 RESID 20 (L): HA 4.002 4.002 4.049 -0.047 RESID 20 (L): CA 58.003 58.003 57.532 0.471 RESID 20 (L): CB 41.958 41.958 42.072 -0.114 RESID 20 (L): H 7.948 7.948 7.041 0.907 RESID 21 (E): N 118.593 118.593 118.496 0.097 RESID 21 (E): HA 4.086 4.086 4.008 0.078 RESID 21 (E): CA 58.430 58.430 59.212 -0.782 RESID 21 (E): CB 29.672 29.672 29.514 0.159 RESID 21 (E): H 7.564 7.564 7.780 -0.216 RESID 22 (L): N 122.405 122.405 119.083 3.322 RESID 22 (L): HA 3.516 3.516 3.905 -0.389 RESID 22 (L): CA 58.229 58.229 57.975 0.254 RESID 22 (L): CB 37.996 37.996 40.900 -2.904 RESID 22 (L): H 8.148 8.148 7.866 0.282 RESID 23 (E): N 118.202 118.202 116.595 1.607 RESID 23 (E): HA 4.282 4.282 4.221 0.061 RESID 23 (E): CA 58.816 58.816 58.797 0.019 RESID 23 (E): CB 28.954 28.954 29.072 -0.118 RESID 23 (E): H 7.853 7.853 7.906 -0.053 RESID 24 (K): N 120.955 120.955 120.786 0.169 RESID 24 (K): HA 4.026 4.026 4.156 -0.130 RESID 24 (K): CA 59.854 59.854 59.250 0.604 RESID 24 (K): CB 32.290 32.290 32.153 0.137 RESID 24 (K): H 7.828 7.828 7.412 0.416 RESID 25 (E): N 120.791 120.791 118.678 2.113 RESID 25 (E): HA 4.259 4.259 4.205 0.054 RESID 25 (E): CA 58.720 58.720 59.021 -0.301 RESID 25 (E): CB 28.575 28.575 29.604 -1.029 RESID 25 (E): H 8.153 8.153 7.839 0.314 RESID 26 (F): N 115.094 115.094 118.235 -3.141 RESID 26 (F): HA 4.492 4.492 4.767 -0.275 RESID 26 (F): CA 56.446 56.446 58.600 -2.154 RESID 26 (F): CB 41.822 41.822 39.038 2.784 RESID 26 (F): H 7.404 7.404 7.655 -0.251 RESID 27 (H): N 115.592 115.592 118.797 -3.205 RESID 27 (H): HA 4.053 4.053 4.338 -0.285 RESID 27 (H): CA 58.490 58.490 60.703 -2.213 RESID 27 (H): CB 28.830 28.830 30.739 -1.909 RESID 27 (H): H 8.057 8.057 7.589 0.468 RESID 28 (C): N 116.364 116.364 115.869 0.495 RESID 28 (C): HA 4.025 4.025 4.356 -0.331 RESID 28 (C): CA 58.623 58.623 60.364 -1.741 RESID 28 (C): CB 29.921 29.921 28.367 1.554 RESID 28 (C): H 7.972 7.972 8.298 -0.326 RESID 29 (K): N 122.054 122.054 120.918 1.136 RESID 29 (K): HA 4.300 4.300 4.346 -0.046 RESID 29 (K): CA 56.241 56.241 54.187 2.054 RESID 29 (K): CB 35.189 35.189 31.660 3.529 RESID 29 (K): H 8.521 8.521 7.924 0.597 RESID 30 (K): N 118.250 118.250 121.590 -3.340 RESID 30 (K): HA 3.703 3.703 3.290 0.413 RESID 30 (K): CA 55.817 55.817 56.968 -1.151 RESID 30 (K): CB 32.454 32.454 32.048 0.406 RESID 30 (K): H 7.830 7.830 8.477 -0.647 RESID 31 (Y): N 112.854 112.854 111.710 1.144 RESID 31 (Y): HA 4.480 4.480 4.760 -0.280 RESID 31 (Y): CA 56.372 56.372 56.123 0.249 RESID 31 (Y): CB 41.159 41.159 39.432 1.727 RESID 31 (Y): H 7.294 7.294 7.086 0.208 RESID 32 (L): N 122.615 122.615 120.839 1.776 RESID 32 (L): HA 4.710 4.710 4.544 0.166 RESID 32 (L): CA 52.902 52.902 53.764 -0.862 RESID 32 (L): CB 44.626 44.626 42.778 1.848 RESID 32 (L): H 8.426 8.426 8.059 0.367 RESID 33 (S): N 119.224 119.224 113.384 5.840 RESID 33 (S): HA 4.583 4.583 4.751 -0.168 RESID 33 (S): CA 56.483 56.483 56.487 -0.004 RESID 33 (S): CB 65.258 65.258 64.896 0.362 RESID 33 (S): H 9.322 9.322 7.900 1.422 RESID 34 (L): N 121.601 121.601 122.084 -0.483 RESID 34 (L): HA 3.977 3.977 3.959 0.018 RESID 34 (L): CA 58.871 58.871 58.875 -0.004 RESID 34 (L): CB 41.363 41.363 41.956 -0.593 RESID 34 (L): H 8.808 8.808 8.743 0.065 RESID 35 (T): N 113.816 113.816 113.068 0.748 RESID 35 (T): HA 3.944 3.944 3.902 0.042 RESID 35 (T): CA 65.721 65.721 66.806 -1.085 RESID 35 (T): CB 68.367 68.367 68.303 0.064 RESID 35 (T): H 8.104 8.104 8.194 -0.090 RESID 36 (E): N 123.125 123.125 120.694 2.431 RESID 36 (E): HA 3.977 3.977 3.941 0.036 RESID 36 (E): CA 58.878 58.878 59.588 -0.710 RESID 36 (E): CB 30.407 30.407 28.980 1.427 RESID 36 (E): H 7.691 7.691 7.940 -0.249 RESID 37 (R): N 119.258 119.258 119.975 -0.717 RESID 37 (R): HA 3.756 3.756 3.955 -0.199 RESID 37 (R): CA 60.021 60.021 59.022 0.999 RESID 37 (R): CB 30.855 30.855 30.245 0.610 RESID 37 (R): H 8.726 8.726 8.544 0.182 RESID 38 (S): N 113.573 113.573 114.756 -1.183 RESID 38 (S): HA 4.073 4.073 3.964 0.109 RESID 38 (S): CA 61.865 61.865 61.748 0.117 RESID 38 (S): CB 62.685 62.685 62.653 0.032 RESID 38 (S): H 8.039 8.039 8.333 -0.294 RESID 39 (Q): N 121.912 121.912 120.301 1.611 RESID 39 (Q): HA 4.115 4.115 3.932 0.183 RESID 39 (Q): CA 59.085 59.085 58.829 0.256 RESID 39 (Q): CB 28.167 28.167 28.685 -0.518 RESID 39 (Q): H 8.033 8.033 7.353 0.680 RESID 40 (I): N 121.716 121.716 120.179 1.537 RESID 40 (I): HA 3.879 3.879 3.647 0.232 RESID 40 (I): CA 64.361 64.361 64.972 -0.611 RESID 40 (I): CB 38.129 38.129 37.563 0.566 RESID 40 (I): H 8.205 8.205 7.768 0.437 RESID 41 (A): N 122.005 122.005 122.207 -0.202 RESID 41 (A): HA 3.663 3.663 3.977 -0.314 RESID 41 (A): CA 55.947 55.947 55.167 0.780 RESID 41 (A): CB 17.516 17.516 18.240 -0.724 RESID 41 (A): H 8.301 8.301 8.056 0.245 RESID 42 (H): N 114.193 114.193 118.326 -4.133 RESID 42 (H): HA 4.394 4.394 4.236 0.158 RESID 42 (H): CA 58.649 58.649 58.737 -0.088 RESID 42 (H): CB 28.871 28.871 30.070 -1.199 RESID 42 (H): H 8.091 8.091 8.523 -0.432 RESID 43 (A): N 122.121 122.121 122.817 -0.696 RESID 43 (A): HA 4.066 4.066 4.148 -0.082 RESID 43 (A): CA 54.856 54.856 54.834 0.022 RESID 43 (A): CB 18.317 18.317 18.853 -0.536 RESID 43 (A): H 8.167 8.167 8.328 -0.161 RESID 44 (L): N 114.117 114.117 117.303 -3.186 RESID 44 (L): HA 4.327 4.327 4.312 0.015 RESID 44 (L): CA 54.171 54.171 54.352 -0.180 RESID 44 (L): CB 42.472 42.472 42.268 0.204 RESID 44 (L): H 8.037 8.037 7.890 0.147 RESID 45 (K): N 117.081 117.081 118.164 -1.083 RESID 45 (K): HA 3.948 3.948 3.909 0.039 RESID 45 (K): CA 57.214 57.214 57.440 -0.226 RESID 45 (K): CB 28.359 28.359 30.277 -1.918 RESID 45 (K): H 7.806 7.806 7.593 0.213 RESID 46 (L): N 119.781 119.781 117.779 2.002 RESID 46 (L): HA 4.779 4.779 4.798 -0.019 RESID 46 (L): CA 52.375 52.375 53.946 -1.571 RESID 46 (L): CB 47.430 47.430 44.387 3.043 RESID 46 (L): H 8.393 8.393 7.797 0.596 RESID 47 (S): N 114.982 114.982 113.173 1.809 RESID 47 (S): HA 4.772 4.772 4.777 -0.005 RESID 47 (S): CA 56.659 56.659 57.015 -0.356 RESID 47 (S): CB 64.905 64.905 66.052 -1.147 RESID 47 (S): H 8.817 8.817 8.157 0.660 RESID 48 (E): N 122.917 122.917 122.630 0.287 RESID 48 (E): HA 3.663 3.663 4.085 -0.422 RESID 48 (E): CA 61.142 61.142 60.002 1.140 RESID 48 (E): CB 28.993 28.993 29.604 -0.611 RESID 48 (E): H 9.232 9.232 8.966 0.266 RESID 49 (V): N 118.250 118.250 119.562 -1.312 RESID 49 (V): HA 3.770 3.770 3.693 0.077 RESID 49 (V): CA 65.693 65.693 66.216 -0.523 RESID 49 (V): CB 31.820 31.820 31.514 0.306 RESID 49 (V): H 8.015 8.015 8.201 -0.186 RESID 50 (Q): HA 4.155 4.155 4.108 0.047 RESID 50 (Q): CA 59.241 59.241 59.189 0.052 RESID 50 (Q): CB 29.517 29.517 28.498 1.019 RESID 50 (Q): H 7.714 7.714 7.774 -0.060 RESID 51 (V): N 119.155 119.155 120.458 -1.303 RESID 51 (V): HA 3.693 3.693 3.889 -0.196 RESID 51 (V): CA 67.404 67.404 66.968 0.436 RESID 51 (V): CB 32.193 32.193 31.275 0.918 RESID 51 (V): H 7.705 7.705 8.197 -0.492 RESID 52 (K): N 121.165 121.165 120.817 0.348 RESID 52 (K): HA 4.273 4.273 4.051 0.222 RESID 52 (K): CA 59.846 59.846 60.064 -0.218 RESID 52 (K): CB 33.195 33.195 32.454 0.741 RESID 52 (K): H 8.545 8.545 8.050 0.495 RESID 53 (I): N 120.436 120.436 119.023 1.413 RESID 53 (I): HA 3.829 3.829 3.756 0.073 RESID 53 (I): CA 64.231 64.231 65.197 -0.966 RESID 53 (I): CB 37.978 37.978 37.939 0.039 RESID 53 (I): H 8.733 8.733 8.442 0.291 RESID 54 (W): N 122.076 122.076 121.575 0.501 RESID 54 (W): HA 4.014 4.014 4.199 -0.185 RESID 54 (W): CA 63.402 63.402 61.968 1.435 RESID 54 (W): CB 28.857 28.857 29.637 -0.780 RESID 54 (W): H 8.522 8.522 8.207 0.315 RESID 55 (F): N 119.314 119.314 118.078 1.236 RESID 55 (F): HA 3.718 3.718 3.901 -0.183 RESID 55 (F): CA 63.373 63.373 62.665 0.708 RESID 55 (F): CB 39.325 39.325 38.802 0.523 RESID 55 (F): H 9.087 9.087 9.166 -0.079 RESID 56 (Q): N 119.067 119.067 118.233 0.834 RESID 56 (Q): HA 3.995 3.995 3.909 0.086 RESID 56 (Q): CA 59.478 59.478 59.683 -0.205 RESID 56 (Q): CB 28.528 28.528 28.471 0.057 RESID 56 (Q): H 8.148 8.148 8.698 -0.550 RESID 57 (N): N 119.662 119.662 118.657 1.005 RESID 57 (N): HA 4.354 4.354 4.383 -0.029 RESID 57 (N): CA 55.317 55.317 56.044 -0.727 RESID 57 (N): CB 37.725 37.725 38.044 -0.319 RESID 57 (N): H 8.396 8.396 7.991 0.405 RESID 58 (R): N 124.411 124.411 119.919 4.492 RESID 58 (R): HA 3.508 3.508 3.563 -0.055 RESID 58 (R): CA 56.145 56.145 58.912 -2.767 RESID 58 (R): CB 27.957 27.957 29.032 -1.075 RESID 58 (R): H 8.454 8.454 7.800 0.654 RESID 59 (R): HA 4.354 4.354 4.392 -0.038 RESID 59 (R): CA 60.459 60.459 60.121 0.338 RESID 59 (R): CB 32.018 32.018 30.176 1.842 RESID 60 (A): N 121.683 121.683 121.412 0.271 RESID 60 (A): HA 4.195 4.195 4.098 0.097 RESID 60 (A): CA 54.946 54.946 55.167 -0.221 RESID 60 (A): CB 17.671 17.671 18.069 -0.398 RESID 60 (A): H 7.524 7.524 7.795 -0.271 RESID 61 (K): N 118.243 118.243 119.015 -0.772 RESID 61 (K): HA 4.026 4.026 4.011 0.015 RESID 61 (K): CA 58.604 58.604 59.088 -0.484 RESID 61 (K): CB 32.727 32.727 32.477 0.250 RESID 61 (K): H 7.352 7.352 7.361 -0.009 RESID 62 (W): N 121.102 121.102 121.610 -0.508 RESID 62 (W): HA 4.643 4.643 4.313 0.330 RESID 62 (W): CA 58.923 58.923 60.721 -1.798 RESID 62 (W): CB 29.586 29.586 29.524 0.062 RESID 62 (W): H 7.934 7.934 8.383 -0.449 RESID 63 (K): N 118.454 118.454 117.581 0.873 RESID 63 (K): HA 3.657 3.657 3.345 0.312 RESID 63 (K): CA 57.708 57.708 60.014 -2.306 RESID 63 (K): CB 32.673 32.673 31.741 0.932 RESID 63 (K): H 8.328 8.328 8.322 0.006 RESID 64 (R): N 119.371 119.371 117.805 1.566 RESID 64 (R): HA 4.094 4.094 4.076 0.018 RESID 64 (R): CA 57.575 57.575 58.954 -1.379 RESID 64 (R): CB 30.042 30.042 30.114 -0.073 RESID 64 (R): H 7.605 7.605 7.672 -0.067 RESID 65 (I): N 120.717 120.717 120.077 0.640 RESID 65 (I): HA 3.994 3.994 3.767 0.227 RESID 65 (I): CA 62.122 62.122 64.417 -2.295 RESID 65 (I): CB 38.200 38.200 38.006 0.194 RESID 65 (I): H 7.933 7.933 7.664 0.269 RESID 66 (K): N 123.684 123.684 118.740 4.944 RESID 66 (K): HA 4.140 4.140 4.050 0.090 RESID 66 (K): CA 56.691 56.691 58.346 -1.655 RESID 66 (K): CB 32.356 32.356 33.127 -0.771 RESID 66 (K): H 8.180 8.180 7.920 0.261 RESID 67 (A): N 123.678 123.678 118.064 5.614 RESID 67 (A): HA 4.274 4.274 4.553 -0.279 RESID 67 (A): CA 52.548 52.548 51.345 1.203 RESID 67 (A): CB 19.080 19.080 20.652 -1.572 RESID 67 (A): H 7.959 7.959 7.914 0.045 RESID 68 (G): N 107.345 107.345 107.105 0.240 RESID 68 (G): CA 45.274 45.274 44.790 0.484 RESID 68 (G): H 8.157 8.157 7.422 0.735 RESID 69 (N): N 118.854 118.854 121.513 -2.659 RESID 69 (N): HA 4.757 4.757 4.303 0.454 RESID 69 (N): CA 53.066 53.066 53.770 -0.703 RESID 69 (N): CB 38.948 38.948 37.329 1.619 RESID 69 (N): H 8.230 8.230 8.576 -0.346 RESID 70 (V): N 119.499 119.499 118.828 0.671 RESID 70 (V): HA 4.206 4.206 3.983 0.223 RESID 70 (V): CA 62.062 62.062 63.264 -1.202 RESID 70 (V): CB 32.804 32.804 32.018 0.786 RESID 70 (V): H 8.109 8.109 8.606 -0.497 N HA C CA CB H RESID 4 (G): -0.223 ----- ----- 0.220 ----- -0.061 RESID 5 (G): -1.548 ----- ----- 0.224 ----- 0.458 RESID 6 (K): -0.540 -0.861 ----- 1.408 -2.611 -0.520 RESID 7 (S): -1.354 -0.438 ----- 0.836 -1.959 -0.000 RESID 8 (R): 1.831 -0.298 ----- 0.586 -0.030 -0.216 RESID 9 (R): -3.142 0.199 ----- -1.046 0.076 -0.525 RESID 10 (R): 10.185 0.393 ----- -1.591 2.796 -0.174 RESID 11 (R): 6.641 -0.054 ----- 1.468 -2.537 0.705 RESID 12 (T): 2.795 0.306 ----- -0.866 1.037 -0.040 RESID 13 (A): -1.759 0.604 ----- -1.821 1.495 -0.238 RESID 14 (F): 3.277 -0.175 ----- 0.194 -1.098 0.077 RESID 15 (T): 3.657 -0.299 ----- 0.437 -0.819 1.218 RESID 16 (S): 1.200 -0.345 ----- 0.949 -1.052 0.449 RESID 17 (E): -0.688 -0.169 ----- 1.538 -0.874 1.070 RESID 18 (Q): -1.115 -0.203 ----- 0.045 -1.022 0.153 RESID 19 (L): -1.322 0.061 ----- 0.895 0.068 -0.243 RESID 20 (L): -0.117 -0.047 ----- 0.471 -0.114 0.907 RESID 21 (E): 0.097 0.078 ----- -0.782 0.159 -0.216 RESID 22 (L): 3.322 -0.389 ----- 0.254 -2.904 0.282 RESID 23 (E): 1.607 0.061 ----- 0.019 -0.118 -0.053 RESID 24 (K): 0.169 -0.130 ----- 0.604 0.137 0.416 RESID 25 (E): 2.113 0.054 ----- -0.301 -1.029 0.314 RESID 26 (F): -3.141 -0.275 ----- -2.154 2.784 -0.251 RESID 27 (H): -3.205 -0.285 ----- -2.213 -1.909 0.468 RESID 28 (C): 0.495 -0.331 ----- -1.741 1.554 -0.326 RESID 29 (K): 1.136 -0.046 ----- 2.054 3.529 0.597 RESID 30 (K): -3.340 0.413 ----- -1.151 0.406 -0.647 RESID 31 (Y): 1.144 -0.280 ----- 0.249 1.727 0.208 RESID 32 (L): 1.776 0.166 ----- -0.862 1.848 0.367 RESID 33 (S): 5.840 -0.168 ----- -0.004 0.362 1.422 RESID 34 (L): -0.483 0.018 ----- -0.004 -0.593 0.065 RESID 35 (T): 0.748 0.042 ----- -1.085 0.064 -0.090 RESID 36 (E): 2.431 0.036 ----- -0.710 1.427 -0.249 RESID 37 (R): -0.717 -0.199 ----- 0.999 0.610 0.182 RESID 38 (S): -1.183 0.109 ----- 0.117 0.032 -0.294 RESID 39 (Q): 1.611 0.183 ----- 0.256 -0.518 0.680 RESID 40 (I): 1.537 0.232 ----- -0.611 0.566 0.437 RESID 41 (A): -0.202 -0.314 ----- 0.780 -0.724 0.245 RESID 42 (H): -4.133 0.158 ----- -0.088 -1.199 -0.432 RESID 43 (A): -0.696 -0.082 ----- 0.022 -0.536 -0.161 RESID 44 (L): -3.186 0.015 ----- -0.180 0.204 0.147 RESID 45 (K): -1.083 0.039 ----- -0.226 -1.918 0.213 RESID 46 (L): 2.002 -0.019 ----- -1.571 3.043 0.596 RESID 47 (S): 1.809 -0.005 ----- -0.356 -1.147 0.660 RESID 48 (E): 0.287 -0.422 ----- 1.140 -0.611 0.266 RESID 49 (V): -1.312 0.077 ----- -0.523 0.306 -0.186 RESID 50 (Q): ----- 0.047 ----- 0.052 1.019 -0.060 RESID 51 (V): -1.303 -0.196 ----- 0.436 0.918 -0.492 RESID 52 (K): 0.348 0.222 ----- -0.218 0.741 0.495 RESID 53 (I): 1.413 0.073 ----- -0.966 0.039 0.291 RESID 54 (W): 0.501 -0.185 ----- 1.435 -0.780 0.315 RESID 55 (F): 1.236 -0.183 ----- 0.708 0.523 -0.079 RESID 56 (Q): 0.834 0.086 ----- -0.205 0.057 -0.550 RESID 57 (N): 1.005 -0.029 ----- -0.727 -0.319 0.405 RESID 58 (R): 4.492 -0.055 ----- -2.767 -1.075 0.654 RESID 59 (R): ----- -0.038 ----- 0.338 1.842 ----- RESID 60 (A): 0.271 0.097 ----- -0.221 -0.398 -0.271 RESID 61 (K): -0.772 0.015 ----- -0.484 0.250 -0.009 RESID 62 (W): -0.508 0.330 ----- -1.798 0.062 -0.449 RESID 63 (K): 0.873 0.312 ----- -2.306 0.932 0.006 RESID 64 (R): 1.566 0.018 ----- -1.379 -0.073 -0.067 RESID 65 (I): 0.640 0.227 ----- -2.295 0.194 0.269 RESID 66 (K): 4.944 0.090 ----- -1.655 -0.771 0.261 RESID 67 (A): 5.614 -0.279 ----- 1.203 -1.572 0.045 RESID 68 (G): 0.240 ----- ----- 0.484 ----- 0.735 RESID 69 (N): -2.659 0.454 ----- -0.703 1.619 -0.346 RESID 70 (V): 0.671 0.223 ----- -1.202 0.786 -0.497 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 65 Average Difference: -0.656 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 65 Average Difference: 0.021 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 68 Average Difference: 0.230 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 65 Average Difference: -0.034 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 66 Average Difference: -0.126 +/- 0.444 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.523 -0.083 RESID 3 (P): CA 63.301 63.301 63.055 0.246 RESID 3 (P): CB 31.870 31.870 32.551 -0.681 RESID 4 (G): N 109.613 109.613 106.112 3.501 RESID 4 (G): CA 45.244 45.244 45.236 0.008 RESID 4 (G): H 8.536 8.536 8.657 -0.121 RESID 5 (G): N 108.797 108.797 108.228 0.569 RESID 5 (G): CA 45.252 45.252 44.820 0.432 RESID 5 (G): H 8.298 8.298 8.202 0.096 RESID 6 (K): N 120.988 120.988 120.102 0.886 RESID 6 (K): HA 3.947 3.947 4.023 -0.076 RESID 6 (K): CA 57.258 57.258 56.200 1.058 RESID 6 (K): CB 32.910 32.910 31.175 1.735 RESID 6 (K): H 8.313 8.313 8.007 0.306 RESID 7 (S): N 116.912 116.912 112.545 4.367 RESID 7 (S): HA 4.420 4.420 4.183 0.237 RESID 7 (S): CA 58.338 58.338 58.622 -0.284 RESID 7 (S): CB 63.540 63.540 63.312 0.228 RESID 7 (S): H 8.345 8.345 8.194 0.151 RESID 8 (R): N 123.496 123.496 122.666 0.830 RESID 8 (R): HA 4.339 4.339 4.483 -0.144 RESID 8 (R): CA 56.038 56.038 55.083 0.955 RESID 8 (R): CB 30.596 30.596 31.364 -0.768 RESID 8 (R): H 8.410 8.410 8.530 -0.120 RESID 9 (R): N 122.569 122.569 123.477 -0.908 RESID 9 (R): HA 4.308 4.308 4.501 -0.193 RESID 9 (R): CA 55.979 55.979 55.164 0.815 RESID 9 (R): CB 30.700 30.700 31.145 -0.445 RESID 9 (R): H 8.340 8.340 8.713 -0.373 RESID 10 (R): N 123.464 123.464 120.575 2.889 RESID 10 (R): HA 4.328 4.328 4.345 -0.017 RESID 10 (R): CA 55.926 55.926 57.315 -1.389 RESID 10 (R): CB 30.821 30.821 28.275 2.546 RESID 10 (R): H 8.457 8.457 8.683 -0.226 RESID 11 (R): N 123.477 123.477 120.151 3.326 RESID 11 (R): HA 4.389 4.389 4.597 -0.208 RESID 11 (R): CA 55.969 55.969 56.093 -0.124 RESID 11 (R): CB 30.839 30.839 31.621 -0.782 RESID 11 (R): H 8.540 8.540 8.871 -0.331 RESID 12 (T): N 116.338 116.338 114.385 1.953 RESID 12 (T): HA 4.289 4.289 4.754 -0.465 RESID 12 (T): CA 61.393 61.393 60.648 0.745 RESID 12 (T): CB 69.660 69.660 70.587 -0.927 RESID 12 (T): H 8.249 8.249 7.560 0.689 RESID 13 (A): N 127.182 127.182 123.560 3.622 RESID 13 (A): HA 4.305 4.305 4.134 0.171 RESID 13 (A): CA 52.024 52.024 53.770 -1.746 RESID 13 (A): CB 19.654 19.654 18.513 1.141 RESID 13 (A): H 8.275 8.275 8.461 -0.186 RESID 14 (F): N 118.661 118.661 115.773 2.888 RESID 14 (F): HA 4.963 4.963 4.943 0.020 RESID 14 (F): CA 56.258 56.258 56.964 -0.706 RESID 14 (F): CB 40.719 40.719 40.446 0.273 RESID 14 (F): H 8.060 8.060 7.779 0.281 RESID 15 (T): N 113.672 113.672 110.160 3.512 RESID 15 (T): HA 4.522 4.522 4.976 -0.454 RESID 15 (T): CA 60.272 60.272 59.551 0.721 RESID 15 (T): CB 70.919 70.919 71.213 -0.294 RESID 15 (T): H 9.139 9.139 8.559 0.580 RESID 16 (S): N 116.722 116.722 114.824 1.898 RESID 16 (S): HA 3.934 3.934 4.419 -0.485 RESID 16 (S): CA 62.071 62.071 60.968 1.103 RESID 16 (S): CB 61.814 61.814 63.302 -1.488 RESID 16 (S): H 9.094 9.094 8.692 0.402 RESID 17 (E): N 120.784 120.784 122.874 -2.090 RESID 17 (E): HA 4.022 4.022 3.996 0.026 RESID 17 (E): CA 60.127 60.127 59.320 0.807 RESID 17 (E): CB 29.108 29.108 29.502 -0.394 RESID 17 (E): H 8.673 8.673 7.637 1.036 RESID 18 (Q): N 118.707 118.707 119.458 -0.751 RESID 18 (Q): HA 3.809 3.809 4.010 -0.201 RESID 18 (Q): CA 58.961 58.961 59.066 -0.104 RESID 18 (Q): CB 27.980 27.980 28.966 -0.986 RESID 18 (Q): H 7.748 7.748 7.703 0.045 RESID 19 (L): N 117.129 117.129 117.866 -0.737 RESID 19 (L): HA 3.629 3.629 3.848 -0.219 RESID 19 (L): CA 57.795 57.795 57.031 0.764 RESID 19 (L): CB 41.611 41.611 41.725 -0.114 RESID 19 (L): H 8.109 8.109 8.239 -0.130 RESID 20 (L): N 119.459 119.459 119.514 -0.055 RESID 20 (L): HA 4.002 4.002 4.115 -0.113 RESID 20 (L): CA 58.003 58.003 57.431 0.572 RESID 20 (L): CB 41.958 41.958 42.380 -0.422 RESID 20 (L): H 7.948 7.948 7.255 0.693 RESID 21 (E): N 118.593 118.593 117.701 0.892 RESID 21 (E): HA 4.086 4.086 4.185 -0.099 RESID 21 (E): CA 58.430 58.430 58.142 0.288 RESID 21 (E): CB 29.672 29.672 29.638 0.034 RESID 21 (E): H 7.564 7.564 8.250 -0.686 RESID 22 (L): N 122.405 122.405 119.098 3.307 RESID 22 (L): HA 3.516 3.516 3.856 -0.340 RESID 22 (L): CA 58.229 58.229 57.619 0.610 RESID 22 (L): CB 37.996 37.996 40.789 -2.793 RESID 22 (L): H 8.148 8.148 7.992 0.156 RESID 23 (E): N 118.202 118.202 116.551 1.651 RESID 23 (E): HA 4.282 4.282 4.280 0.002 RESID 23 (E): CA 58.816 58.816 58.376 0.440 RESID 23 (E): CB 28.954 28.954 29.130 -0.176 RESID 23 (E): H 7.853 7.853 7.977 -0.124 RESID 24 (K): N 120.955 120.955 120.073 0.882 RESID 24 (K): HA 4.026 4.026 4.108 -0.082 RESID 24 (K): CA 59.854 59.854 59.181 0.673 RESID 24 (K): CB 32.290 32.290 32.054 0.236 RESID 24 (K): H 7.828 7.828 7.743 0.085 RESID 25 (E): N 120.791 120.791 120.390 0.401 RESID 25 (E): HA 4.259 4.259 4.126 0.133 RESID 25 (E): CA 58.720 58.720 58.874 -0.154 RESID 25 (E): CB 28.575 28.575 29.206 -0.631 RESID 25 (E): H 8.153 8.153 7.858 0.295 RESID 26 (F): N 115.094 115.094 117.228 -2.134 RESID 26 (F): HA 4.492 4.492 4.369 0.123 RESID 26 (F): CA 56.446 56.446 60.353 -3.907 RESID 26 (F): CB 41.822 41.822 39.088 2.734 RESID 26 (F): H 7.404 7.404 7.805 -0.401 RESID 27 (H): N 115.592 115.592 116.745 -1.153 RESID 27 (H): HA 4.053 4.053 4.430 -0.377 RESID 27 (H): CA 58.490 58.490 58.943 -0.453 RESID 27 (H): CB 28.830 28.830 30.633 -1.803 RESID 27 (H): H 8.057 8.057 8.251 -0.194 RESID 28 (C): N 116.364 116.364 115.888 0.476 RESID 28 (C): HA 4.025 4.025 4.617 -0.592 RESID 28 (C): CA 58.623 58.623 58.094 0.529 RESID 28 (C): CB 29.921 29.921 29.425 0.496 RESID 28 (C): H 7.972 7.972 7.588 0.384 RESID 29 (K): N 122.054 122.054 122.613 -0.559 RESID 29 (K): HA 4.300 4.300 3.979 0.321 RESID 29 (K): CA 56.241 56.241 56.281 -0.040 RESID 29 (K): CB 35.189 35.189 33.170 2.019 RESID 29 (K): H 8.521 8.521 7.605 0.916 RESID 30 (K): N 118.250 118.250 117.611 0.639 RESID 30 (K): HA 3.703 3.703 4.077 -0.374 RESID 30 (K): CA 55.817 55.817 56.236 -0.419 RESID 30 (K): CB 32.454 32.454 33.277 -0.823 RESID 30 (K): H 7.830 7.830 8.384 -0.554 RESID 31 (Y): N 112.854 112.854 113.363 -0.509 RESID 31 (Y): HA 4.480 4.480 4.750 -0.270 RESID 31 (Y): CA 56.372 56.372 56.105 0.267 RESID 31 (Y): CB 41.159 41.159 39.439 1.720 RESID 31 (Y): H 7.294 7.294 7.177 0.117 RESID 32 (L): N 122.615 122.615 123.446 -0.831 RESID 32 (L): HA 4.710 4.710 4.465 0.245 RESID 32 (L): CA 52.902 52.902 53.870 -0.968 RESID 32 (L): CB 44.626 44.626 42.147 2.479 RESID 32 (L): H 8.426 8.426 8.184 0.242 RESID 33 (S): N 119.224 119.224 116.117 3.107 RESID 33 (S): HA 4.583 4.583 4.486 0.097 RESID 33 (S): CA 56.483 56.483 57.529 -1.046 RESID 33 (S): CB 65.258 65.258 64.498 0.760 RESID 33 (S): H 9.322 9.322 8.297 1.025 RESID 34 (L): N 121.601 121.601 121.406 0.195 RESID 34 (L): HA 3.977 3.977 4.061 -0.084 RESID 34 (L): CA 58.871 58.871 58.524 0.347 RESID 34 (L): CB 41.363 41.363 41.919 -0.556 RESID 34 (L): H 8.808 8.808 8.679 0.129 RESID 35 (T): N 113.816 113.816 112.708 1.108 RESID 35 (T): HA 3.944 3.944 3.939 0.005 RESID 35 (T): CA 65.721 65.721 66.372 -0.651 RESID 35 (T): CB 68.367 68.367 68.089 0.278 RESID 35 (T): H 8.104 8.104 8.203 -0.099 RESID 36 (E): N 123.125 123.125 120.272 2.853 RESID 36 (E): HA 3.977 3.977 4.186 -0.209 RESID 36 (E): CA 58.878 58.878 58.566 0.312 RESID 36 (E): CB 30.407 30.407 29.129 1.278 RESID 36 (E): H 7.691 7.691 8.237 -0.546 RESID 37 (R): N 119.258 119.258 120.669 -1.411 RESID 37 (R): HA 3.756 3.756 3.923 -0.167 RESID 37 (R): CA 60.021 60.021 59.393 0.628 RESID 37 (R): CB 30.855 30.855 30.209 0.646 RESID 37 (R): H 8.726 8.726 8.500 0.226 RESID 38 (S): N 113.573 113.573 113.469 0.104 RESID 38 (S): HA 4.073 4.073 4.165 -0.092 RESID 38 (S): CA 61.865 61.865 61.063 0.802 RESID 38 (S): CB 62.685 62.685 62.777 -0.092 RESID 38 (S): H 8.039 8.039 7.990 0.049 RESID 39 (Q): N 121.912 121.912 121.010 0.902 RESID 39 (Q): HA 4.115 4.115 4.045 0.070 RESID 39 (Q): CA 59.085 59.085 58.979 0.106 RESID 39 (Q): CB 28.167 28.167 28.927 -0.760 RESID 39 (Q): H 8.033 8.033 7.611 0.422 RESID 40 (I): N 121.716 121.716 120.284 1.432 RESID 40 (I): HA 3.879 3.879 3.598 0.281 RESID 40 (I): CA 64.361 64.361 64.969 -0.608 RESID 40 (I): CB 38.129 38.129 37.264 0.865 RESID 40 (I): H 8.205 8.205 7.929 0.276 RESID 41 (A): N 122.005 122.005 123.092 -1.087 RESID 41 (A): HA 3.663 3.663 3.907 -0.244 RESID 41 (A): CA 55.947 55.947 55.447 0.500 RESID 41 (A): CB 17.516 17.516 18.086 -0.570 RESID 41 (A): H 8.301 8.301 8.184 0.117 RESID 42 (H): N 114.193 114.193 117.954 -3.761 RESID 42 (H): HA 4.394 4.394 4.319 0.075 RESID 42 (H): CA 58.649 58.649 58.974 -0.325 RESID 42 (H): CB 28.871 28.871 30.084 -1.213 RESID 42 (H): H 8.091 8.091 7.967 0.124 RESID 43 (A): N 122.121 122.121 123.170 -1.049 RESID 43 (A): HA 4.066 4.066 4.176 -0.110 RESID 43 (A): CA 54.856 54.856 54.847 0.009 RESID 43 (A): CB 18.317 18.317 19.049 -0.732 RESID 43 (A): H 8.167 8.167 8.659 -0.492 RESID 44 (L): N 114.117 114.117 116.320 -2.203 RESID 44 (L): HA 4.327 4.327 4.560 -0.233 RESID 44 (L): CA 54.171 54.171 53.921 0.250 RESID 44 (L): CB 42.472 42.472 42.392 0.080 RESID 44 (L): H 8.037 8.037 7.691 0.346 RESID 45 (K): N 117.081 117.081 114.895 2.186 RESID 45 (K): HA 3.948 3.948 3.789 0.159 RESID 45 (K): CA 57.214 57.214 57.457 -0.243 RESID 45 (K): CB 28.359 28.359 29.815 -1.456 RESID 45 (K): H 7.806 7.806 7.583 0.223 RESID 46 (L): N 119.781 119.781 118.666 1.115 RESID 46 (L): HA 4.779 4.779 4.443 0.336 RESID 46 (L): CA 52.375 52.375 54.153 -1.778 RESID 46 (L): CB 47.430 47.430 43.694 3.736 RESID 46 (L): H 8.393 8.393 8.013 0.380 RESID 47 (S): N 114.982 114.982 112.226 2.756 RESID 47 (S): HA 4.772 4.772 4.750 0.022 RESID 47 (S): CA 56.659 56.659 56.883 -0.224 RESID 47 (S): CB 64.905 64.905 65.775 -0.870 RESID 47 (S): H 8.817 8.817 8.185 0.632 RESID 48 (E): N 122.917 122.917 121.529 1.388 RESID 48 (E): HA 3.663 3.663 4.017 -0.354 RESID 48 (E): CA 61.142 61.142 60.351 0.791 RESID 48 (E): CB 28.993 28.993 29.350 -0.357 RESID 48 (E): H 9.232 9.232 8.855 0.377 RESID 49 (V): N 118.250 118.250 121.024 -2.774 RESID 49 (V): HA 3.770 3.770 3.813 -0.043 RESID 49 (V): CA 65.693 65.693 66.501 -0.808 RESID 49 (V): CB 31.820 31.820 31.314 0.506 RESID 49 (V): H 8.015 8.015 7.992 0.023 RESID 50 (Q): HA 4.155 4.155 4.240 -0.085 RESID 50 (Q): CA 59.241 59.241 58.643 0.598 RESID 50 (Q): CB 29.517 29.517 28.111 1.406 RESID 50 (Q): H 7.714 7.714 8.770 -1.056 RESID 51 (V): N 119.155 119.155 119.660 -0.505 RESID 51 (V): HA 3.693 3.693 4.186 -0.493 RESID 51 (V): CA 67.404 67.404 65.388 2.016 RESID 51 (V): CB 32.193 32.193 32.147 0.046 RESID 51 (V): H 7.705 7.705 8.061 -0.356 RESID 52 (K): N 121.165 121.165 121.841 -0.676 RESID 52 (K): HA 4.273 4.273 4.100 0.173 RESID 52 (K): CA 59.846 59.846 60.205 -0.358 RESID 52 (K): CB 33.195 33.195 32.508 0.687 RESID 52 (K): H 8.545 8.545 8.167 0.378 RESID 53 (I): N 120.436 120.436 117.993 2.443 RESID 53 (I): HA 3.829 3.829 3.841 -0.012 RESID 53 (I): CA 64.231 64.231 65.035 -0.804 RESID 53 (I): CB 37.978 37.978 37.760 0.218 RESID 53 (I): H 8.733 8.733 8.350 0.383 RESID 54 (W): N 122.076 122.076 121.597 0.479 RESID 54 (W): HA 4.014 4.014 4.242 -0.228 RESID 54 (W): CA 63.402 63.402 61.337 2.065 RESID 54 (W): CB 28.857 28.857 29.812 -0.955 RESID 54 (W): H 8.522 8.522 7.883 0.639 RESID 55 (F): N 119.314 119.314 117.515 1.799 RESID 55 (F): HA 3.718 3.718 4.277 -0.559 RESID 55 (F): CA 63.373 63.373 62.844 0.529 RESID 55 (F): CB 39.325 39.325 38.721 0.604 RESID 55 (F): H 9.087 9.087 8.803 0.284 RESID 56 (Q): N 119.067 119.067 118.940 0.127 RESID 56 (Q): HA 3.995 3.995 3.945 0.050 RESID 56 (Q): CA 59.478 59.478 59.793 -0.315 RESID 56 (Q): CB 28.528 28.528 28.470 0.058 RESID 56 (Q): H 8.148 8.148 8.865 -0.717 RESID 57 (N): N 119.662 119.662 118.162 1.500 RESID 57 (N): HA 4.354 4.354 4.391 -0.037 RESID 57 (N): CA 55.317 55.317 56.281 -0.964 RESID 57 (N): CB 37.725 37.725 38.351 -0.626 RESID 57 (N): H 8.396 8.396 7.968 0.428 RESID 58 (R): N 124.411 124.411 120.293 4.118 RESID 58 (R): HA 3.508 3.508 3.727 -0.219 RESID 58 (R): CA 56.145 56.145 58.323 -2.178 RESID 58 (R): CB 27.957 27.957 29.502 -1.545 RESID 58 (R): H 8.454 8.454 7.967 0.487 RESID 59 (R): HA 4.354 4.354 4.417 -0.063 RESID 59 (R): CA 60.459 60.459 59.716 0.743 RESID 59 (R): CB 32.018 32.018 30.346 1.672 RESID 60 (A): N 121.683 121.683 121.737 -0.054 RESID 60 (A): HA 4.195 4.195 4.088 0.107 RESID 60 (A): CA 54.946 54.946 55.462 -0.516 RESID 60 (A): CB 17.671 17.671 18.040 -0.368 RESID 60 (A): H 7.524 7.524 7.903 -0.379 RESID 61 (K): N 118.243 118.243 119.025 -0.782 RESID 61 (K): HA 4.026 4.026 4.049 -0.023 RESID 61 (K): CA 58.604 58.604 58.871 -0.267 RESID 61 (K): CB 32.727 32.727 32.249 0.478 RESID 61 (K): H 7.352 7.352 7.697 -0.345 RESID 62 (W): N 121.102 121.102 121.788 -0.686 RESID 62 (W): HA 4.643 4.643 4.335 0.308 RESID 62 (W): CA 58.923 58.923 60.812 -1.889 RESID 62 (W): CB 29.586 29.586 29.502 0.084 RESID 62 (W): H 7.934 7.934 8.098 -0.164 RESID 63 (K): N 118.454 118.454 117.710 0.744 RESID 63 (K): HA 3.657 3.657 3.443 0.214 RESID 63 (K): CA 57.708 57.708 59.829 -2.121 RESID 63 (K): CB 32.673 32.673 31.845 0.828 RESID 63 (K): H 8.328 8.328 8.410 -0.082 RESID 64 (R): N 119.371 119.371 116.798 2.573 RESID 64 (R): HA 4.094 4.094 4.150 -0.056 RESID 64 (R): CA 57.575 57.575 57.980 -0.404 RESID 64 (R): CB 30.042 30.042 30.078 -0.036 RESID 64 (R): H 7.605 7.605 7.665 -0.060 RESID 65 (I): N 120.717 120.717 117.664 3.053 RESID 65 (I): HA 3.994 3.994 4.208 -0.214 RESID 65 (I): CA 62.122 62.122 62.606 -0.484 RESID 65 (I): CB 38.200 38.200 39.457 -1.257 RESID 65 (I): H 7.933 7.933 7.905 0.028 RESID 66 (K): N 123.684 123.684 121.931 1.753 RESID 66 (K): HA 4.140 4.140 4.152 -0.012 RESID 66 (K): CA 56.691 56.691 58.615 -1.924 RESID 66 (K): CB 32.356 32.356 33.215 -0.859 RESID 66 (K): H 8.180 8.180 8.195 -0.015 RESID 67 (A): N 123.678 123.678 118.838 4.840 RESID 67 (A): HA 4.274 4.274 4.553 -0.279 RESID 67 (A): CA 52.548 52.548 51.494 1.054 RESID 67 (A): CB 19.080 19.080 20.684 -1.604 RESID 67 (A): H 7.959 7.959 7.476 0.483 RESID 68 (G): N 107.345 107.345 108.000 -0.655 RESID 68 (G): CA 45.274 45.274 45.593 -0.319 RESID 68 (G): H 8.157 8.157 7.766 0.391 RESID 69 (N): N 118.854 118.854 122.374 -3.520 RESID 69 (N): HA 4.757 4.757 4.866 -0.109 RESID 69 (N): CA 53.066 53.066 52.826 0.240 RESID 69 (N): CB 38.948 38.948 39.339 -0.391 RESID 69 (N): H 8.230 8.230 8.480 -0.250 RESID 70 (V): N 119.499 119.499 120.366 -0.867 RESID 70 (V): HA 4.206 4.206 3.929 0.277 RESID 70 (V): CA 62.062 62.062 64.459 -2.397 RESID 70 (V): CB 32.804 32.804 31.182 1.622 RESID 70 (V): H 8.109 8.109 8.062 0.047 N HA C CA CB H RESID 4 (G): 3.501 ----- ----- 0.008 ----- -0.121 RESID 5 (G): 0.569 ----- ----- 0.432 ----- 0.096 RESID 6 (K): 0.886 -0.076 ----- 1.058 1.735 0.306 RESID 7 (S): 4.367 0.237 ----- -0.284 0.228 0.151 RESID 8 (R): 0.830 -0.144 ----- 0.955 -0.768 -0.120 RESID 9 (R): -0.908 -0.193 ----- 0.815 -0.445 -0.373 RESID 10 (R): 2.889 -0.017 ----- -1.389 2.546 -0.226 RESID 11 (R): 3.326 -0.208 ----- -0.124 -0.782 -0.331 RESID 12 (T): 1.953 -0.465 ----- 0.745 -0.927 0.689 RESID 13 (A): 3.622 0.171 ----- -1.746 1.141 -0.186 RESID 14 (F): 2.888 0.020 ----- -0.706 0.273 0.281 RESID 15 (T): 3.512 -0.454 ----- 0.721 -0.294 0.580 RESID 16 (S): 1.898 -0.485 ----- 1.103 -1.488 0.402 RESID 17 (E): -2.090 0.026 ----- 0.807 -0.394 1.036 RESID 18 (Q): -0.751 -0.201 ----- -0.104 -0.986 0.045 RESID 19 (L): -0.737 -0.219 ----- 0.764 -0.114 -0.130 RESID 20 (L): -0.055 -0.113 ----- 0.572 -0.422 0.693 RESID 21 (E): 0.892 -0.099 ----- 0.288 0.034 -0.686 RESID 22 (L): 3.307 -0.340 ----- 0.610 -2.793 0.156 RESID 23 (E): 1.651 0.002 ----- 0.440 -0.176 -0.124 RESID 24 (K): 0.882 -0.082 ----- 0.673 0.236 0.085 RESID 25 (E): 0.401 0.133 ----- -0.154 -0.631 0.295 RESID 26 (F): -2.134 0.123 ----- -3.907 2.734 -0.401 RESID 27 (H): -1.153 -0.377 ----- -0.453 -1.803 -0.194 RESID 28 (C): 0.476 -0.592 ----- 0.529 0.496 0.384 RESID 29 (K): -0.559 0.321 ----- -0.040 2.019 0.916 RESID 30 (K): 0.639 -0.374 ----- -0.419 -0.823 -0.554 RESID 31 (Y): -0.509 -0.270 ----- 0.267 1.720 0.117 RESID 32 (L): -0.831 0.245 ----- -0.968 2.479 0.242 RESID 33 (S): 3.107 0.097 ----- -1.046 0.760 1.025 RESID 34 (L): 0.195 -0.084 ----- 0.347 -0.556 0.129 RESID 35 (T): 1.108 0.005 ----- -0.651 0.278 -0.099 RESID 36 (E): 2.853 -0.209 ----- 0.312 1.278 -0.546 RESID 37 (R): -1.411 -0.167 ----- 0.628 0.646 0.226 RESID 38 (S): 0.104 -0.092 ----- 0.802 -0.092 0.049 RESID 39 (Q): 0.902 0.070 ----- 0.106 -0.760 0.422 RESID 40 (I): 1.432 0.281 ----- -0.608 0.865 0.276 RESID 41 (A): -1.087 -0.244 ----- 0.500 -0.570 0.117 RESID 42 (H): -3.761 0.075 ----- -0.325 -1.213 0.124 RESID 43 (A): -1.049 -0.110 ----- 0.009 -0.732 -0.492 RESID 44 (L): -2.203 -0.233 ----- 0.250 0.080 0.346 RESID 45 (K): 2.186 0.159 ----- -0.243 -1.456 0.223 RESID 46 (L): 1.115 0.336 ----- -1.778 3.736 0.380 RESID 47 (S): 2.756 0.022 ----- -0.224 -0.870 0.632 RESID 48 (E): 1.388 -0.354 ----- 0.791 -0.357 0.377 RESID 49 (V): -2.774 -0.043 ----- -0.808 0.506 0.023 RESID 50 (Q): ----- -0.085 ----- 0.598 1.406 -1.056 RESID 51 (V): -0.505 -0.493 ----- 2.016 0.046 -0.356 RESID 52 (K): -0.676 0.173 ----- -0.358 0.687 0.378 RESID 53 (I): 2.443 -0.012 ----- -0.804 0.218 0.383 RESID 54 (W): 0.479 -0.228 ----- 2.065 -0.955 0.639 RESID 55 (F): 1.799 -0.559 ----- 0.529 0.604 0.284 RESID 56 (Q): 0.127 0.050 ----- -0.315 0.058 -0.717 RESID 57 (N): 1.500 -0.037 ----- -0.964 -0.626 0.428 RESID 58 (R): 4.118 -0.219 ----- -2.178 -1.545 0.487 RESID 59 (R): ----- -0.063 ----- 0.743 1.672 ----- RESID 60 (A): -0.054 0.107 ----- -0.516 -0.368 -0.379 RESID 61 (K): -0.782 -0.023 ----- -0.267 0.478 -0.345 RESID 62 (W): -0.686 0.308 ----- -1.889 0.084 -0.164 RESID 63 (K): 0.744 0.214 ----- -2.121 0.828 -0.082 RESID 64 (R): 2.573 -0.056 ----- -0.404 -0.036 -0.060 RESID 65 (I): 3.053 -0.214 ----- -0.484 -1.257 0.028 RESID 66 (K): 1.753 -0.012 ----- -1.924 -0.859 -0.015 RESID 67 (A): 4.840 -0.279 ----- 1.054 -1.604 0.483 RESID 68 (G): -0.655 ----- ----- -0.319 ----- 0.391 RESID 69 (N): -3.520 -0.109 ----- 0.240 -0.391 -0.250 RESID 70 (V): -0.867 0.277 ----- -2.397 1.622 0.047 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 65 Average Difference: -0.759 +/- 1.942 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 65 Average Difference: 0.081 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 68 Average Difference: 0.131 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 65 Average Difference: -0.057 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 66 Average Difference: -0.096 +/- 0.415 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.578 -0.138 RESID 3 (P): CA 63.301 63.301 62.804 0.497 RESID 3 (P): CB 31.870 31.870 32.399 -0.529 RESID 4 (G): N 109.613 109.613 106.976 2.637 RESID 4 (G): CA 45.244 45.244 43.809 1.435 RESID 4 (G): H 8.536 8.536 8.635 -0.099 RESID 5 (G): N 108.797 108.797 111.426 -2.629 RESID 5 (G): CA 45.252 45.252 45.498 -0.246 RESID 5 (G): H 8.298 8.298 8.589 -0.291 RESID 6 (K): N 120.988 120.988 120.053 0.935 RESID 6 (K): HA 3.947 3.947 3.887 0.060 RESID 6 (K): CA 57.258 57.258 57.254 0.004 RESID 6 (K): CB 32.910 32.910 31.102 1.808 RESID 6 (K): H 8.313 8.313 8.193 0.120 RESID 7 (S): N 116.912 116.912 114.425 2.487 RESID 7 (S): HA 4.420 4.420 4.664 -0.244 RESID 7 (S): CA 58.338 58.338 57.524 0.814 RESID 7 (S): CB 63.540 63.540 65.851 -2.311 RESID 7 (S): H 8.345 8.345 7.944 0.401 RESID 8 (R): N 123.496 123.496 121.319 2.177 RESID 8 (R): HA 4.339 4.339 4.574 -0.235 RESID 8 (R): CA 56.038 56.038 56.201 -0.163 RESID 8 (R): CB 30.596 30.596 30.956 -0.360 RESID 8 (R): H 8.410 8.410 8.699 -0.289 RESID 9 (R): N 122.569 122.569 118.444 4.125 RESID 9 (R): HA 4.308 4.308 4.701 -0.393 RESID 9 (R): CA 55.979 55.979 54.068 1.911 RESID 9 (R): CB 30.700 30.700 32.412 -1.712 RESID 9 (R): H 8.340 8.340 7.539 0.801 RESID 10 (R): N 123.464 123.464 121.977 1.487 RESID 10 (R): HA 4.328 4.328 4.108 0.220 RESID 10 (R): CA 55.926 55.926 57.208 -1.282 RESID 10 (R): CB 30.821 30.821 29.023 1.798 RESID 10 (R): H 8.457 8.457 8.562 -0.105 RESID 11 (R): N 123.477 123.477 124.125 -0.648 RESID 11 (R): HA 4.389 4.389 4.482 -0.094 RESID 11 (R): CA 55.969 55.969 56.139 -0.170 RESID 11 (R): CB 30.839 30.839 31.727 -0.888 RESID 11 (R): H 8.540 8.540 8.790 -0.250 RESID 12 (T): N 116.338 116.338 113.746 2.592 RESID 12 (T): HA 4.289 4.289 4.705 -0.416 RESID 12 (T): CA 61.393 61.393 60.452 0.941 RESID 12 (T): CB 69.660 69.660 70.547 -0.887 RESID 12 (T): H 8.249 8.249 7.621 0.628 RESID 13 (A): N 127.182 127.182 123.938 3.244 RESID 13 (A): HA 4.305 4.305 4.064 0.241 RESID 13 (A): CA 52.024 52.024 53.796 -1.772 RESID 13 (A): CB 19.654 19.654 19.208 0.446 RESID 13 (A): H 8.275 8.275 8.328 -0.053 RESID 14 (F): N 118.661 118.661 113.032 5.629 RESID 14 (F): HA 4.963 4.963 5.273 -0.310 RESID 14 (F): CA 56.258 56.258 54.685 1.573 RESID 14 (F): CB 40.719 40.719 42.137 -1.418 RESID 14 (F): H 8.060 8.060 7.559 0.501 RESID 15 (T): N 113.672 113.672 112.387 1.285 RESID 15 (T): HA 4.522 4.522 4.858 -0.336 RESID 15 (T): CA 60.272 60.272 59.740 0.532 RESID 15 (T): CB 70.919 70.919 70.678 0.241 RESID 15 (T): H 9.139 9.139 8.386 0.753 RESID 16 (S): N 116.722 116.722 116.829 -0.107 RESID 16 (S): HA 3.934 3.934 4.029 -0.095 RESID 16 (S): CA 62.071 62.071 61.862 0.209 RESID 16 (S): CB 61.814 61.814 62.788 -0.974 RESID 16 (S): H 9.094 9.094 8.788 0.306 RESID 17 (E): N 120.784 120.784 121.997 -1.213 RESID 17 (E): HA 4.022 4.022 4.019 0.003 RESID 17 (E): CA 60.127 60.127 59.103 1.024 RESID 17 (E): CB 29.108 29.108 29.292 -0.184 RESID 17 (E): H 8.673 8.673 8.275 0.398 RESID 18 (Q): N 118.707 118.707 118.530 0.177 RESID 18 (Q): HA 3.809 3.809 3.979 -0.170 RESID 18 (Q): CA 58.961 58.961 58.803 0.158 RESID 18 (Q): CB 27.980 27.980 29.027 -1.047 RESID 18 (Q): H 7.748 7.748 7.751 -0.003 RESID 19 (L): N 117.129 117.129 120.379 -3.250 RESID 19 (L): HA 3.629 3.629 3.741 -0.112 RESID 19 (L): CA 57.795 57.795 57.651 0.144 RESID 19 (L): CB 41.611 41.611 41.970 -0.359 RESID 19 (L): H 8.109 8.109 8.115 -0.006 RESID 20 (L): N 119.459 119.459 118.709 0.750 RESID 20 (L): HA 4.002 4.002 3.991 0.011 RESID 20 (L): CA 58.003 58.003 57.721 0.282 RESID 20 (L): CB 41.958 41.958 42.004 -0.046 RESID 20 (L): H 7.948 7.948 8.176 -0.228 RESID 21 (E): N 118.593 118.593 118.314 0.279 RESID 21 (E): HA 4.086 4.086 4.076 0.010 RESID 21 (E): CA 58.430 58.430 58.549 -0.119 RESID 21 (E): CB 29.672 29.672 29.809 -0.137 RESID 21 (E): H 7.564 7.564 7.487 0.077 RESID 22 (L): N 122.405 122.405 118.800 3.605 RESID 22 (L): HA 3.516 3.516 3.810 -0.294 RESID 22 (L): CA 58.229 58.229 57.262 0.967 RESID 22 (L): CB 37.996 37.996 40.859 -2.863 RESID 22 (L): H 8.148 8.148 7.592 0.556 RESID 23 (E): N 118.202 118.202 115.574 2.628 RESID 23 (E): HA 4.282 4.282 4.258 0.024 RESID 23 (E): CA 58.816 58.816 58.200 0.617 RESID 23 (E): CB 28.954 28.954 29.311 -0.357 RESID 23 (E): H 7.853 7.853 7.616 0.237 RESID 24 (K): N 120.955 120.955 122.086 -1.131 RESID 24 (K): HA 4.026 4.026 4.016 0.010 RESID 24 (K): CA 59.854 59.854 59.574 0.280 RESID 24 (K): CB 32.290 32.290 32.334 -0.044 RESID 24 (K): H 7.828 7.828 7.626 0.202 RESID 25 (E): N 120.791 120.791 119.232 1.559 RESID 25 (E): HA 4.259 4.259 4.124 0.135 RESID 25 (E): CA 58.720 58.720 59.172 -0.452 RESID 25 (E): CB 28.575 28.575 29.414 -0.839 RESID 25 (E): H 8.153 8.153 7.922 0.231 RESID 26 (F): N 115.094 115.094 118.061 -2.967 RESID 26 (F): HA 4.492 4.492 4.335 0.157 RESID 26 (F): CA 56.446 56.446 58.341 -1.895 RESID 26 (F): CB 41.822 41.822 38.901 2.921 RESID 26 (F): H 7.404 7.404 7.736 -0.332 RESID 27 (H): N 115.592 115.592 119.186 -3.594 RESID 27 (H): HA 4.053 4.053 4.350 -0.297 RESID 27 (H): CA 58.490 58.490 59.783 -1.293 RESID 27 (H): CB 28.830 28.830 31.151 -2.321 RESID 27 (H): H 8.057 8.057 7.845 0.212 RESID 28 (C): N 116.364 116.364 115.741 0.623 RESID 28 (C): HA 4.025 4.025 4.344 -0.319 RESID 28 (C): CA 58.623 58.623 60.265 -1.642 RESID 28 (C): CB 29.921 29.921 28.913 1.008 RESID 28 (C): H 7.972 7.972 8.358 -0.386 RESID 29 (K): N 122.054 122.054 120.491 1.563 RESID 29 (K): HA 4.300 4.300 4.541 -0.241 RESID 29 (K): CA 56.241 56.241 54.518 1.723 RESID 29 (K): CB 35.189 35.189 31.226 3.963 RESID 29 (K): H 8.521 8.521 8.173 0.348 RESID 30 (K): N 118.250 118.250 119.805 -1.555 RESID 30 (K): HA 3.703 3.703 3.503 0.200 RESID 30 (K): CA 55.817 55.817 57.802 -1.985 RESID 30 (K): CB 32.454 32.454 32.193 0.261 RESID 30 (K): H 7.830 7.830 8.433 -0.603 RESID 31 (Y): N 112.854 112.854 116.089 -3.235 RESID 31 (Y): HA 4.480 4.480 4.830 -0.350 RESID 31 (Y): CA 56.372 56.372 56.427 -0.055 RESID 31 (Y): CB 41.159 41.159 39.671 1.488 RESID 31 (Y): H 7.294 7.294 7.849 -0.555 RESID 32 (L): N 122.615 122.615 125.944 -3.329 RESID 32 (L): HA 4.710 4.710 4.426 0.284 RESID 32 (L): CA 52.902 52.902 54.664 -1.762 RESID 32 (L): CB 44.626 44.626 42.496 2.130 RESID 32 (L): H 8.426 8.426 8.389 0.037 RESID 33 (S): N 119.224 119.224 116.614 2.610 RESID 33 (S): HA 4.583 4.583 4.461 0.122 RESID 33 (S): CA 56.483 56.483 57.493 -1.010 RESID 33 (S): CB 65.258 65.258 64.633 0.625 RESID 33 (S): H 9.322 9.322 8.161 1.161 RESID 34 (L): N 121.601 121.601 120.731 0.870 RESID 34 (L): HA 3.977 3.977 4.199 -0.222 RESID 34 (L): CA 58.871 58.871 56.794 2.077 RESID 34 (L): CB 41.363 41.363 41.967 -0.604 RESID 34 (L): H 8.808 8.808 8.632 0.176 RESID 35 (T): N 113.816 113.816 113.179 0.637 RESID 35 (T): HA 3.944 3.944 4.398 -0.454 RESID 35 (T): CA 65.721 65.721 63.055 2.666 RESID 35 (T): CB 68.367 68.367 69.690 -1.323 RESID 35 (T): H 8.104 8.104 7.999 0.105 RESID 36 (E): N 123.125 123.125 122.899 0.226 RESID 36 (E): HA 3.977 3.977 3.941 0.036 RESID 36 (E): CA 58.878 58.878 60.047 -1.169 RESID 36 (E): CB 30.407 30.407 29.134 1.273 RESID 36 (E): H 7.691 7.691 7.734 -0.043 RESID 37 (R): N 119.258 119.258 119.473 -0.215 RESID 37 (R): HA 3.756 3.756 3.863 -0.107 RESID 37 (R): CA 60.021 60.021 59.277 0.744 RESID 37 (R): CB 30.855 30.855 30.005 0.850 RESID 37 (R): H 8.726 8.726 7.722 1.004 RESID 38 (S): N 113.573 113.573 114.018 -0.445 RESID 38 (S): HA 4.073 4.073 4.157 -0.084 RESID 38 (S): CA 61.865 61.865 61.645 0.220 RESID 38 (S): CB 62.685 62.685 62.794 -0.109 RESID 38 (S): H 8.039 8.039 8.043 -0.004 RESID 39 (Q): N 121.912 121.912 120.907 1.005 RESID 39 (Q): HA 4.115 4.115 4.003 0.112 RESID 39 (Q): CA 59.085 59.085 58.878 0.207 RESID 39 (Q): CB 28.167 28.167 28.762 -0.595 RESID 39 (Q): H 8.033 8.033 7.497 0.536 RESID 40 (I): N 121.716 121.716 120.266 1.450 RESID 40 (I): HA 3.879 3.879 3.624 0.255 RESID 40 (I): CA 64.361 64.361 65.198 -0.837 RESID 40 (I): CB 38.129 38.129 37.660 0.469 RESID 40 (I): H 8.205 8.205 8.385 -0.180 RESID 41 (A): N 122.005 122.005 122.457 -0.452 RESID 41 (A): HA 3.663 3.663 3.930 -0.267 RESID 41 (A): CA 55.947 55.947 55.346 0.601 RESID 41 (A): CB 17.516 17.516 18.195 -0.679 RESID 41 (A): H 8.301 8.301 8.231 0.070 RESID 42 (H): N 114.193 114.193 117.086 -2.893 RESID 42 (H): HA 4.394 4.394 4.361 0.033 RESID 42 (H): CA 58.649 58.649 58.690 -0.041 RESID 42 (H): CB 28.871 28.871 30.098 -1.227 RESID 42 (H): H 8.091 8.091 8.377 -0.286 RESID 43 (A): N 122.121 122.121 121.864 0.257 RESID 43 (A): HA 4.066 4.066 4.199 -0.133 RESID 43 (A): CA 54.856 54.856 54.392 0.464 RESID 43 (A): CB 18.317 18.317 19.250 -0.933 RESID 43 (A): H 8.167 8.167 8.190 -0.023 RESID 44 (L): N 114.117 114.117 115.442 -1.325 RESID 44 (L): HA 4.327 4.327 4.376 -0.049 RESID 44 (L): CA 54.171 54.171 54.305 -0.134 RESID 44 (L): CB 42.472 42.472 42.585 -0.113 RESID 44 (L): H 8.037 8.037 7.503 0.534 RESID 45 (K): N 117.081 117.081 118.634 -1.553 RESID 45 (K): HA 3.948 3.948 3.917 0.031 RESID 45 (K): CA 57.214 57.214 56.728 0.486 RESID 45 (K): CB 28.359 28.359 30.062 -1.704 RESID 45 (K): H 7.806 7.806 7.772 0.034 RESID 46 (L): N 119.781 119.781 119.051 0.730 RESID 46 (L): HA 4.779 4.779 4.486 0.293 RESID 46 (L): CA 52.375 52.375 53.964 -1.589 RESID 46 (L): CB 47.430 47.430 44.543 2.887 RESID 46 (L): H 8.393 8.393 8.115 0.278 RESID 47 (S): N 114.982 114.982 112.367 2.615 RESID 47 (S): HA 4.772 4.772 4.708 0.064 RESID 47 (S): CA 56.659 56.659 56.692 -0.033 RESID 47 (S): CB 64.905 64.905 65.781 -0.876 RESID 47 (S): H 8.817 8.817 8.146 0.671 RESID 48 (E): N 122.917 122.917 122.885 0.032 RESID 48 (E): HA 3.663 3.663 4.006 -0.343 RESID 48 (E): CA 61.142 61.142 60.016 1.126 RESID 48 (E): CB 28.993 28.993 29.335 -0.342 RESID 48 (E): H 9.232 9.232 9.026 0.206 RESID 49 (V): N 118.250 118.250 120.424 -2.174 RESID 49 (V): HA 3.770 3.770 3.823 -0.053 RESID 49 (V): CA 65.693 65.693 66.383 -0.690 RESID 49 (V): CB 31.820 31.820 31.031 0.789 RESID 49 (V): H 8.015 8.015 8.226 -0.211 RESID 50 (Q): HA 4.155 4.155 4.180 -0.025 RESID 50 (Q): CA 59.241 59.241 59.197 0.044 RESID 50 (Q): CB 29.517 29.517 28.204 1.313 RESID 50 (Q): H 7.714 7.714 7.724 -0.010 RESID 51 (V): N 119.155 119.155 120.216 -1.061 RESID 51 (V): HA 3.693 3.693 3.901 -0.208 RESID 51 (V): CA 67.404 67.404 66.414 0.990 RESID 51 (V): CB 32.193 32.193 30.912 1.281 RESID 51 (V): H 7.705 7.705 8.299 -0.594 RESID 52 (K): N 121.165 121.165 121.138 0.027 RESID 52 (K): HA 4.273 4.273 4.026 0.247 RESID 52 (K): CA 59.846 59.846 60.140 -0.294 RESID 52 (K): CB 33.195 33.195 32.445 0.750 RESID 52 (K): H 8.545 8.545 8.034 0.511 RESID 53 (I): N 120.436 120.436 119.132 1.304 RESID 53 (I): HA 3.829 3.829 3.760 0.069 RESID 53 (I): CA 64.231 64.231 65.089 -0.858 RESID 53 (I): CB 37.978 37.978 37.846 0.132 RESID 53 (I): H 8.733 8.733 8.533 0.200 RESID 54 (W): N 122.076 122.076 121.918 0.158 RESID 54 (W): HA 4.014 4.014 4.119 -0.105 RESID 54 (W): CA 63.402 63.402 62.093 1.308 RESID 54 (W): CB 28.857 28.857 29.657 -0.800 RESID 54 (W): H 8.522 8.522 8.359 0.163 RESID 55 (F): N 119.314 119.314 118.002 1.312 RESID 55 (F): HA 3.718 3.718 3.961 -0.243 RESID 55 (F): CA 63.373 63.373 62.588 0.785 RESID 55 (F): CB 39.325 39.325 38.523 0.803 RESID 55 (F): H 9.087 9.087 9.173 -0.086 RESID 56 (Q): N 119.067 119.067 118.675 0.392 RESID 56 (Q): HA 3.995 3.995 3.920 0.075 RESID 56 (Q): CA 59.478 59.478 59.615 -0.138 RESID 56 (Q): CB 28.528 28.528 28.332 0.196 RESID 56 (Q): H 8.148 8.148 8.800 -0.652 RESID 57 (N): N 119.662 119.662 118.092 1.570 RESID 57 (N): HA 4.354 4.354 4.373 -0.019 RESID 57 (N): CA 55.317 55.317 56.165 -0.848 RESID 57 (N): CB 37.725 37.725 38.211 -0.486 RESID 57 (N): H 8.396 8.396 7.993 0.403 RESID 58 (R): N 124.411 124.411 120.894 3.517 RESID 58 (R): HA 3.508 3.508 3.565 -0.057 RESID 58 (R): CA 56.145 56.145 58.571 -2.426 RESID 58 (R): CB 27.957 27.957 28.905 -0.948 RESID 58 (R): H 8.454 8.454 8.041 0.413 RESID 59 (R): HA 4.354 4.354 4.232 0.122 RESID 59 (R): CA 60.459 60.459 59.474 0.985 RESID 59 (R): CB 32.018 32.018 30.121 1.897 RESID 60 (A): N 121.683 121.683 122.606 -0.923 RESID 60 (A): HA 4.195 4.195 4.119 0.076 RESID 60 (A): CA 54.946 54.946 55.189 -0.243 RESID 60 (A): CB 17.671 17.671 18.086 -0.415 RESID 60 (A): H 7.524 7.524 8.310 -0.786 RESID 61 (K): N 118.243 118.243 118.714 -0.471 RESID 61 (K): HA 4.026 4.026 3.940 0.086 RESID 61 (K): CA 58.604 58.604 59.159 -0.555 RESID 61 (K): CB 32.727 32.727 32.370 0.357 RESID 61 (K): H 7.352 7.352 7.593 -0.241 RESID 62 (W): N 121.102 121.102 121.138 -0.036 RESID 62 (W): HA 4.643 4.643 4.269 0.374 RESID 62 (W): CA 58.923 58.923 61.346 -2.423 RESID 62 (W): CB 29.586 29.586 29.602 -0.016 RESID 62 (W): H 7.934 7.934 8.556 -0.622 RESID 63 (K): N 118.454 118.454 117.435 1.019 RESID 63 (K): HA 3.657 3.657 3.885 -0.228 RESID 63 (K): CA 57.708 57.708 58.905 -1.197 RESID 63 (K): CB 32.673 32.673 31.973 0.700 RESID 63 (K): H 8.328 8.328 8.467 -0.139 RESID 64 (R): N 119.371 119.371 116.599 2.772 RESID 64 (R): HA 4.094 4.094 4.233 -0.139 RESID 64 (R): CA 57.575 57.575 57.702 -0.126 RESID 64 (R): CB 30.042 30.042 30.434 -0.392 RESID 64 (R): H 7.605 7.605 7.657 -0.052 RESID 65 (I): N 120.717 120.717 120.562 0.155 RESID 65 (I): HA 3.994 3.994 3.974 0.020 RESID 65 (I): CA 62.122 62.122 62.941 -0.819 RESID 65 (I): CB 38.200 38.200 38.959 -0.759 RESID 65 (I): H 7.933 7.933 7.672 0.261 RESID 66 (K): N 123.684 123.684 121.596 2.088 RESID 66 (K): HA 4.140 4.140 3.960 0.180 RESID 66 (K): CA 56.691 56.691 56.403 0.288 RESID 66 (K): CB 32.356 32.356 32.115 0.241 RESID 66 (K): H 8.180 8.180 7.827 0.353 RESID 67 (A): N 123.678 123.678 128.579 -4.901 RESID 67 (A): HA 4.274 4.274 4.002 0.272 RESID 67 (A): CA 52.548 52.548 53.631 -1.083 RESID 67 (A): CB 19.080 19.080 18.888 0.192 RESID 67 (A): H 7.959 7.959 8.509 -0.550 RESID 68 (G): N 107.345 107.345 106.494 0.851 RESID 68 (G): CA 45.274 45.274 45.779 -0.505 RESID 68 (G): H 8.157 8.157 8.322 -0.165 RESID 69 (N): N 118.854 118.854 122.457 -3.603 RESID 69 (N): HA 4.757 4.757 5.064 -0.307 RESID 69 (N): CA 53.066 53.066 52.639 0.427 RESID 69 (N): CB 38.948 38.948 39.947 -0.999 RESID 69 (N): H 8.230 8.230 7.964 0.266 RESID 70 (V): N 119.499 119.499 119.978 -0.479 RESID 70 (V): HA 4.206 4.206 4.378 -0.172 RESID 70 (V): CA 62.062 62.062 61.507 0.555 RESID 70 (V): CB 32.804 32.804 31.543 1.261 RESID 70 (V): H 8.109 8.109 8.021 0.088 N HA C CA CB H RESID 4 (G): 2.637 ----- ----- 1.435 ----- -0.099 RESID 5 (G): -2.629 ----- ----- -0.246 ----- -0.291 RESID 6 (K): 0.935 0.060 ----- 0.004 1.808 0.120 RESID 7 (S): 2.487 -0.244 ----- 0.814 -2.311 0.401 RESID 8 (R): 2.177 -0.235 ----- -0.163 -0.360 -0.289 RESID 9 (R): 4.125 -0.393 ----- 1.911 -1.712 0.801 RESID 10 (R): 1.487 0.220 ----- -1.282 1.798 -0.105 RESID 11 (R): -0.648 -0.094 ----- -0.170 -0.888 -0.250 RESID 12 (T): 2.592 -0.416 ----- 0.941 -0.887 0.628 RESID 13 (A): 3.244 0.241 ----- -1.772 0.446 -0.053 RESID 14 (F): 5.629 -0.310 ----- 1.573 -1.418 0.501 RESID 15 (T): 1.285 -0.336 ----- 0.532 0.241 0.753 RESID 16 (S): -0.107 -0.095 ----- 0.209 -0.974 0.306 RESID 17 (E): -1.213 0.003 ----- 1.024 -0.184 0.398 RESID 18 (Q): 0.177 -0.170 ----- 0.158 -1.047 -0.003 RESID 19 (L): -3.250 -0.112 ----- 0.144 -0.359 -0.006 RESID 20 (L): 0.750 0.011 ----- 0.282 -0.046 -0.228 RESID 21 (E): 0.279 0.010 ----- -0.119 -0.137 0.077 RESID 22 (L): 3.605 -0.294 ----- 0.967 -2.863 0.556 RESID 23 (E): 2.628 0.024 ----- 0.617 -0.357 0.237 RESID 24 (K): -1.131 0.010 ----- 0.280 -0.044 0.202 RESID 25 (E): 1.559 0.135 ----- -0.452 -0.839 0.231 RESID 26 (F): -2.967 0.157 ----- -1.895 2.921 -0.332 RESID 27 (H): -3.594 -0.297 ----- -1.293 -2.321 0.212 RESID 28 (C): 0.623 -0.319 ----- -1.642 1.008 -0.386 RESID 29 (K): 1.563 -0.241 ----- 1.723 3.963 0.348 RESID 30 (K): -1.555 0.200 ----- -1.985 0.261 -0.603 RESID 31 (Y): -3.235 -0.350 ----- -0.055 1.488 -0.555 RESID 32 (L): -3.329 0.284 ----- -1.762 2.130 0.037 RESID 33 (S): 2.610 0.122 ----- -1.010 0.625 1.161 RESID 34 (L): 0.870 -0.222 ----- 2.077 -0.604 0.176 RESID 35 (T): 0.637 -0.454 ----- 2.666 -1.323 0.105 RESID 36 (E): 0.226 0.036 ----- -1.169 1.273 -0.043 RESID 37 (R): -0.215 -0.107 ----- 0.744 0.850 1.004 RESID 38 (S): -0.445 -0.084 ----- 0.220 -0.109 -0.004 RESID 39 (Q): 1.005 0.112 ----- 0.207 -0.595 0.536 RESID 40 (I): 1.450 0.255 ----- -0.837 0.469 -0.180 RESID 41 (A): -0.452 -0.267 ----- 0.601 -0.679 0.070 RESID 42 (H): -2.893 0.033 ----- -0.041 -1.227 -0.286 RESID 43 (A): 0.257 -0.133 ----- 0.464 -0.933 -0.023 RESID 44 (L): -1.325 -0.049 ----- -0.134 -0.113 0.534 RESID 45 (K): -1.553 0.031 ----- 0.486 -1.704 0.034 RESID 46 (L): 0.730 0.293 ----- -1.589 2.887 0.278 RESID 47 (S): 2.615 0.064 ----- -0.033 -0.876 0.671 RESID 48 (E): 0.032 -0.343 ----- 1.126 -0.342 0.206 RESID 49 (V): -2.174 -0.053 ----- -0.690 0.789 -0.211 RESID 50 (Q): ----- -0.025 ----- 0.044 1.313 -0.010 RESID 51 (V): -1.061 -0.208 ----- 0.990 1.281 -0.594 RESID 52 (K): 0.027 0.247 ----- -0.294 0.750 0.511 RESID 53 (I): 1.304 0.069 ----- -0.858 0.132 0.200 RESID 54 (W): 0.158 -0.105 ----- 1.308 -0.800 0.163 RESID 55 (F): 1.312 -0.243 ----- 0.785 0.803 -0.086 RESID 56 (Q): 0.392 0.075 ----- -0.138 0.196 -0.652 RESID 57 (N): 1.570 -0.019 ----- -0.848 -0.486 0.403 RESID 58 (R): 3.517 -0.057 ----- -2.426 -0.948 0.413 RESID 59 (R): ----- 0.122 ----- 0.985 1.897 ----- RESID 60 (A): -0.923 0.076 ----- -0.243 -0.415 -0.786 RESID 61 (K): -0.471 0.086 ----- -0.555 0.357 -0.241 RESID 62 (W): -0.036 0.374 ----- -2.423 -0.016 -0.622 RESID 63 (K): 1.019 -0.228 ----- -1.197 0.700 -0.139 RESID 64 (R): 2.772 -0.139 ----- -0.126 -0.392 -0.052 RESID 65 (I): 0.155 0.020 ----- -0.819 -0.759 0.261 RESID 66 (K): 2.088 0.180 ----- 0.288 0.241 0.353 RESID 67 (A): -4.901 0.272 ----- -1.083 0.192 -0.550 RESID 68 (G): 0.851 ----- ----- -0.505 ----- -0.165 RESID 69 (N): -3.603 -0.307 ----- 0.427 -0.999 0.266 RESID 70 (V): -0.479 -0.172 ----- 0.555 1.261 0.088 DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 65 Average Difference: -0.295 +/- 2.103 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 65 Average Difference: 0.053 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 68 Average Difference: 0.041 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 65 Average Difference: -0.023 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 66 Average Difference: -0.082 +/- 0.403 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.425 0.015 RESID 3 (P): CA 63.301 63.301 62.722 0.578 RESID 3 (P): CB 31.870 31.870 32.483 -0.613 RESID 4 (G): N 109.613 109.613 106.099 3.514 RESID 4 (G): CA 45.244 45.244 44.647 0.597 RESID 4 (G): H 8.536 8.536 8.234 0.302 RESID 5 (G): N 108.797 108.797 107.591 1.206 RESID 5 (G): CA 45.252 45.252 45.317 -0.065 RESID 5 (G): H 8.298 8.298 8.289 0.009 RESID 6 (K): N 120.988 120.988 123.584 -2.596 RESID 6 (K): HA 3.947 3.947 4.576 -0.629 RESID 6 (K): CA 57.258 57.258 56.329 0.929 RESID 6 (K): CB 32.910 32.910 32.766 0.144 RESID 6 (K): H 8.313 8.313 8.588 -0.275 RESID 7 (S): N 116.912 116.912 115.697 1.215 RESID 7 (S): HA 4.420 4.420 4.818 -0.398 RESID 7 (S): CA 58.338 58.338 57.413 0.925 RESID 7 (S): CB 63.540 63.540 64.250 -0.710 RESID 7 (S): H 8.345 8.345 8.206 0.139 RESID 8 (R): N 123.496 123.496 119.444 4.052 RESID 8 (R): HA 4.339 4.339 4.720 -0.381 RESID 8 (R): CA 56.038 56.038 55.480 0.558 RESID 8 (R): CB 30.596 30.596 31.588 -0.992 RESID 8 (R): H 8.410 8.410 8.433 -0.023 RESID 9 (R): N 122.569 122.569 124.403 -1.834 RESID 9 (R): HA 4.308 4.308 4.269 0.039 RESID 9 (R): CA 55.979 55.979 56.784 -0.805 RESID 9 (R): CB 30.700 30.700 30.843 -0.143 RESID 9 (R): H 8.340 8.340 8.902 -0.562 RESID 10 (R): N 123.464 123.464 120.071 3.393 RESID 10 (R): HA 4.328 4.328 4.110 0.218 RESID 10 (R): CA 55.926 55.926 57.406 -1.480 RESID 10 (R): CB 30.821 30.821 28.535 2.286 RESID 10 (R): H 8.457 8.457 8.360 0.097 RESID 11 (R): N 123.477 123.477 119.879 3.598 RESID 11 (R): HA 4.389 4.389 4.553 -0.164 RESID 11 (R): CA 55.969 55.969 56.134 -0.165 RESID 11 (R): CB 30.839 30.839 31.387 -0.548 RESID 11 (R): H 8.540 8.540 8.670 -0.130 RESID 12 (T): N 116.338 116.338 114.044 2.294 RESID 12 (T): HA 4.289 4.289 4.613 -0.324 RESID 12 (T): CA 61.393 61.393 61.270 0.123 RESID 12 (T): CB 69.660 69.660 70.149 -0.489 RESID 12 (T): H 8.249 8.249 7.618 0.631 RESID 13 (A): N 127.182 127.182 123.136 4.046 RESID 13 (A): HA 4.305 4.305 4.064 0.241 RESID 13 (A): CA 52.024 52.024 53.772 -1.748 RESID 13 (A): CB 19.654 19.654 19.076 0.578 RESID 13 (A): H 8.275 8.275 8.457 -0.182 RESID 14 (F): N 118.661 118.661 113.662 4.999 RESID 14 (F): HA 4.963 4.963 4.583 0.380 RESID 14 (F): CA 56.258 56.258 56.276 -0.018 RESID 14 (F): CB 40.719 40.719 41.886 -1.167 RESID 14 (F): H 8.060 8.060 7.503 0.557 RESID 15 (T): N 113.672 113.672 109.602 4.070 RESID 15 (T): HA 4.522 4.522 4.749 -0.227 RESID 15 (T): CA 60.272 60.272 59.495 0.777 RESID 15 (T): CB 70.919 70.919 71.316 -0.397 RESID 15 (T): H 9.139 9.139 8.132 1.007 RESID 16 (S): N 116.722 116.722 115.995 0.727 RESID 16 (S): HA 3.934 3.934 4.163 -0.229 RESID 16 (S): CA 62.071 62.071 62.178 -0.107 RESID 16 (S): CB 61.814 61.814 62.878 -1.064 RESID 16 (S): H 9.094 9.094 8.780 0.314 RESID 17 (E): N 120.784 120.784 122.951 -2.167 RESID 17 (E): HA 4.022 4.022 4.132 -0.110 RESID 17 (E): CA 60.127 60.127 59.124 1.003 RESID 17 (E): CB 29.108 29.108 29.466 -0.358 RESID 17 (E): H 8.673 8.673 7.631 1.042 RESID 18 (Q): N 118.707 118.707 118.386 0.321 RESID 18 (Q): HA 3.809 3.809 4.071 -0.262 RESID 18 (Q): CA 58.961 58.961 58.525 0.436 RESID 18 (Q): CB 27.980 27.980 28.833 -0.853 RESID 18 (Q): H 7.748 7.748 7.921 -0.173 RESID 19 (L): N 117.129 117.129 118.473 -1.344 RESID 19 (L): HA 3.629 3.629 3.784 -0.155 RESID 19 (L): CA 57.795 57.795 56.996 0.799 RESID 19 (L): CB 41.611 41.611 42.257 -0.646 RESID 19 (L): H 8.109 8.109 8.225 -0.116 RESID 20 (L): N 119.459 119.459 120.174 -0.715 RESID 20 (L): HA 4.002 4.002 3.879 0.123 RESID 20 (L): CA 58.003 58.003 58.042 -0.039 RESID 20 (L): CB 41.958 41.958 41.825 0.133 RESID 20 (L): H 7.948 7.948 7.359 0.589 RESID 21 (E): N 118.593 118.593 116.662 1.931 RESID 21 (E): HA 4.086 4.086 4.043 0.043 RESID 21 (E): CA 58.430 58.430 58.906 -0.476 RESID 21 (E): CB 29.672 29.672 29.428 0.244 RESID 21 (E): H 7.564 7.564 8.170 -0.606 RESID 22 (L): N 122.405 122.405 119.770 2.635 RESID 22 (L): HA 3.516 3.516 4.031 -0.515 RESID 22 (L): CA 58.229 58.229 57.094 1.135 RESID 22 (L): CB 37.996 37.996 41.538 -3.542 RESID 22 (L): H 8.148 8.148 7.394 0.754 RESID 23 (E): N 118.202 118.202 118.881 -0.679 RESID 23 (E): HA 4.282 4.282 4.157 0.125 RESID 23 (E): CA 58.816 58.816 59.361 -0.545 RESID 23 (E): CB 28.954 28.954 29.018 -0.064 RESID 23 (E): H 7.853 7.853 7.746 0.107 RESID 24 (K): N 120.955 120.955 118.996 1.959 RESID 24 (K): HA 4.026 4.026 4.050 -0.024 RESID 24 (K): CA 59.854 59.854 59.159 0.695 RESID 24 (K): CB 32.290 32.290 32.382 -0.092 RESID 24 (K): H 7.828 7.828 7.401 0.427 RESID 25 (E): N 120.791 120.791 117.521 3.270 RESID 25 (E): HA 4.259 4.259 4.376 -0.117 RESID 25 (E): CA 58.720 58.720 58.450 0.270 RESID 25 (E): CB 28.575 28.575 30.432 -1.857 RESID 25 (E): H 8.153 8.153 7.660 0.493 RESID 26 (F): N 115.094 115.094 122.174 -7.080 RESID 26 (F): HA 4.492 4.492 4.650 -0.158 RESID 26 (F): CA 56.446 56.446 59.212 -2.766 RESID 26 (F): CB 41.822 41.822 38.855 2.967 RESID 26 (F): H 7.404 7.404 7.929 -0.525 RESID 27 (H): N 115.592 115.592 118.259 -2.667 RESID 27 (H): HA 4.053 4.053 4.127 -0.074 RESID 27 (H): CA 58.490 58.490 60.103 -1.613 RESID 27 (H): CB 28.830 28.830 29.764 -0.934 RESID 27 (H): H 8.057 8.057 8.456 -0.399 RESID 28 (C): N 116.364 116.364 114.010 2.354 RESID 28 (C): HA 4.025 4.025 4.341 -0.316 RESID 28 (C): CA 58.623 58.623 58.996 -0.373 RESID 28 (C): CB 29.921 29.921 29.743 0.178 RESID 28 (C): H 7.972 7.972 8.189 -0.217 RESID 29 (K): N 122.054 122.054 123.262 -1.208 RESID 29 (K): HA 4.300 4.300 4.071 0.229 RESID 29 (K): CA 56.241 56.241 57.396 -1.155 RESID 29 (K): CB 35.189 35.189 31.709 3.480 RESID 29 (K): H 8.521 8.521 8.183 0.338 RESID 30 (K): N 118.250 118.250 122.243 -3.993 RESID 30 (K): HA 3.703 3.703 4.031 -0.328 RESID 30 (K): CA 55.817 55.817 56.615 -0.798 RESID 30 (K): CB 32.454 32.454 32.493 -0.039 RESID 30 (K): H 7.830 7.830 8.386 -0.556 RESID 31 (Y): N 112.854 112.854 113.478 -0.624 RESID 31 (Y): HA 4.480 4.480 4.729 -0.249 RESID 31 (Y): CA 56.372 56.372 56.917 -0.545 RESID 31 (Y): CB 41.159 41.159 39.225 1.934 RESID 31 (Y): H 7.294 7.294 7.266 0.028 RESID 32 (L): N 122.615 122.615 120.396 2.219 RESID 32 (L): HA 4.710 4.710 5.169 -0.459 RESID 32 (L): CA 52.902 52.902 53.174 -0.272 RESID 32 (L): CB 44.626 44.626 45.987 -1.361 RESID 32 (L): H 8.426 8.426 8.221 0.205 RESID 33 (S): N 119.224 119.224 116.362 2.862 RESID 33 (S): HA 4.583 4.583 4.629 -0.046 RESID 33 (S): CA 56.483 56.483 57.375 -0.892 RESID 33 (S): CB 65.258 65.258 65.061 0.197 RESID 33 (S): H 9.322 9.322 9.034 0.288 RESID 34 (L): N 121.601 121.601 121.813 -0.212 RESID 34 (L): HA 3.977 3.977 4.041 -0.064 RESID 34 (L): CA 58.871 58.871 58.808 0.063 RESID 34 (L): CB 41.363 41.363 41.373 -0.010 RESID 34 (L): H 8.808 8.808 8.693 0.115 RESID 35 (T): N 113.816 113.816 114.206 -0.390 RESID 35 (T): HA 3.944 3.944 3.952 -0.008 RESID 35 (T): CA 65.721 65.721 66.232 -0.511 RESID 35 (T): CB 68.367 68.367 68.727 -0.360 RESID 35 (T): H 8.104 8.104 8.162 -0.058 RESID 36 (E): N 123.125 123.125 121.021 2.104 RESID 36 (E): HA 3.977 3.977 3.929 0.048 RESID 36 (E): CA 58.878 58.878 59.718 -0.840 RESID 36 (E): CB 30.407 30.407 29.479 0.928 RESID 36 (E): H 7.691 7.691 7.828 -0.137 RESID 37 (R): N 119.258 119.258 119.940 -0.682 RESID 37 (R): HA 3.756 3.756 3.942 -0.186 RESID 37 (R): CA 60.021 60.021 59.331 0.690 RESID 37 (R): CB 30.855 30.855 30.136 0.719 RESID 37 (R): H 8.726 8.726 8.130 0.596 RESID 38 (S): N 113.573 113.573 115.578 -2.005 RESID 38 (S): HA 4.073 4.073 4.122 -0.049 RESID 38 (S): CA 61.865 61.865 62.285 -0.419 RESID 38 (S): CB 62.685 62.685 62.850 -0.165 RESID 38 (S): H 8.039 8.039 7.790 0.249 RESID 39 (Q): N 121.912 121.912 120.483 1.429 RESID 39 (Q): HA 4.115 4.115 4.203 -0.088 RESID 39 (Q): CA 59.085 59.085 58.672 0.413 RESID 39 (Q): CB 28.167 28.167 28.857 -0.690 RESID 39 (Q): H 8.033 8.033 7.957 0.076 RESID 40 (I): N 121.716 121.716 120.737 0.979 RESID 40 (I): HA 3.879 3.879 3.786 0.093 RESID 40 (I): CA 64.361 64.361 62.048 2.313 RESID 40 (I): CB 38.129 38.129 36.419 1.710 RESID 40 (I): H 8.205 8.205 8.256 -0.051 RESID 41 (A): N 122.005 122.005 122.790 -0.785 RESID 41 (A): HA 3.663 3.663 3.953 -0.290 RESID 41 (A): CA 55.947 55.947 55.385 0.562 RESID 41 (A): CB 17.516 17.516 18.362 -0.846 RESID 41 (A): H 8.301 8.301 8.310 -0.009 RESID 42 (H): N 114.193 114.193 117.907 -3.714 RESID 42 (H): HA 4.394 4.394 4.214 0.180 RESID 42 (H): CA 58.649 58.649 58.837 -0.188 RESID 42 (H): CB 28.871 28.871 29.472 -0.601 RESID 42 (H): H 8.091 8.091 8.748 -0.657 RESID 43 (A): N 122.121 122.121 121.886 0.235 RESID 43 (A): HA 4.066 4.066 3.812 0.254 RESID 43 (A): CA 54.856 54.856 54.236 0.620 RESID 43 (A): CB 18.317 18.317 18.565 -0.248 RESID 43 (A): H 8.167 8.167 7.832 0.335 RESID 44 (L): N 114.117 114.117 116.469 -2.352 RESID 44 (L): HA 4.327 4.327 4.519 -0.192 RESID 44 (L): CA 54.171 54.171 53.919 0.252 RESID 44 (L): CB 42.472 42.472 42.585 -0.113 RESID 44 (L): H 8.037 8.037 7.341 0.696 RESID 45 (K): N 117.081 117.081 113.983 3.098 RESID 45 (K): HA 3.948 3.948 3.838 0.110 RESID 45 (K): CA 57.214 57.214 57.733 -0.519 RESID 45 (K): CB 28.359 28.359 29.663 -1.304 RESID 45 (K): H 7.806 7.806 7.712 0.094 RESID 46 (L): N 119.781 119.781 119.591 0.190 RESID 46 (L): HA 4.779 4.779 4.415 0.364 RESID 46 (L): CA 52.375 52.375 54.484 -2.109 RESID 46 (L): CB 47.430 47.430 43.206 4.224 RESID 46 (L): H 8.393 8.393 7.933 0.460 RESID 47 (S): N 114.982 114.982 114.499 0.483 RESID 47 (S): HA 4.772 4.772 4.618 0.154 RESID 47 (S): CA 56.659 56.659 56.998 -0.339 RESID 47 (S): CB 64.905 64.905 64.389 0.516 RESID 47 (S): H 8.817 8.817 8.272 0.545 RESID 48 (E): N 122.917 122.917 123.333 -0.416 RESID 48 (E): HA 3.663 3.663 4.058 -0.395 RESID 48 (E): CA 61.142 61.142 59.807 1.335 RESID 48 (E): CB 28.993 28.993 29.328 -0.335 RESID 48 (E): H 9.232 9.232 9.028 0.204 RESID 49 (V): N 118.250 118.250 121.790 -3.540 RESID 49 (V): HA 3.770 3.770 3.843 -0.073 RESID 49 (V): CA 65.693 65.693 66.235 -0.542 RESID 49 (V): CB 31.820 31.820 31.251 0.569 RESID 49 (V): H 8.015 8.015 7.985 0.030 RESID 50 (Q): HA 4.155 4.155 4.307 -0.152 RESID 50 (Q): CA 59.241 59.241 59.368 -0.127 RESID 50 (Q): CB 29.517 29.517 28.073 1.444 RESID 50 (Q): H 7.714 7.714 8.602 -0.888 RESID 51 (V): N 119.155 119.155 119.586 -0.431 RESID 51 (V): HA 3.693 3.693 3.867 -0.174 RESID 51 (V): CA 67.404 67.404 66.187 1.217 RESID 51 (V): CB 32.193 32.193 30.980 1.213 RESID 51 (V): H 7.705 7.705 8.371 -0.666 RESID 52 (K): N 121.165 121.165 121.389 -0.224 RESID 52 (K): HA 4.273 4.273 4.025 0.248 RESID 52 (K): CA 59.846 59.846 60.019 -0.173 RESID 52 (K): CB 33.195 33.195 32.382 0.813 RESID 52 (K): H 8.545 8.545 7.913 0.632 RESID 53 (I): N 120.436 120.436 119.260 1.176 RESID 53 (I): HA 3.829 3.829 3.805 0.024 RESID 53 (I): CA 64.231 64.231 65.727 -1.496 RESID 53 (I): CB 37.978 37.978 38.057 -0.079 RESID 53 (I): H 8.733 8.733 8.486 0.247 RESID 54 (W): N 122.076 122.076 121.178 0.898 RESID 54 (W): HA 4.014 4.014 4.113 -0.099 RESID 54 (W): CA 63.402 63.402 61.682 1.720 RESID 54 (W): CB 28.857 28.857 29.559 -0.702 RESID 54 (W): H 8.522 8.522 7.824 0.698 RESID 55 (F): N 119.314 119.314 118.121 1.193 RESID 55 (F): HA 3.718 3.718 3.952 -0.234 RESID 55 (F): CA 63.373 63.373 62.635 0.738 RESID 55 (F): CB 39.325 39.325 38.798 0.527 RESID 55 (F): H 9.087 9.087 9.122 -0.035 RESID 56 (Q): N 119.067 119.067 118.814 0.253 RESID 56 (Q): HA 3.995 3.995 3.960 0.035 RESID 56 (Q): CA 59.478 59.478 59.582 -0.104 RESID 56 (Q): CB 28.528 28.528 28.323 0.205 RESID 56 (Q): H 8.148 8.148 8.426 -0.278 RESID 57 (N): N 119.662 119.662 118.841 0.821 RESID 57 (N): HA 4.354 4.354 4.429 -0.075 RESID 57 (N): CA 55.317 55.317 55.831 -0.514 RESID 57 (N): CB 37.725 37.725 37.859 -0.134 RESID 57 (N): H 8.396 8.396 7.803 0.593 RESID 58 (R): N 124.411 124.411 120.880 3.531 RESID 58 (R): HA 3.508 3.508 3.624 -0.116 RESID 58 (R): CA 56.145 56.145 58.452 -2.307 RESID 58 (R): CB 27.957 27.957 28.980 -1.023 RESID 58 (R): H 8.454 8.454 7.611 0.843 RESID 59 (R): HA 4.354 4.354 4.209 0.145 RESID 59 (R): CA 60.459 60.459 59.659 0.800 RESID 59 (R): CB 32.018 32.018 30.213 1.805 RESID 60 (A): N 121.683 121.683 122.139 -0.456 RESID 60 (A): HA 4.195 4.195 4.103 0.092 RESID 60 (A): CA 54.946 54.946 55.068 -0.122 RESID 60 (A): CB 17.671 17.671 18.097 -0.426 RESID 60 (A): H 7.524 7.524 8.024 -0.500 RESID 61 (K): N 118.243 118.243 119.269 -1.026 RESID 61 (K): HA 4.026 4.026 4.007 0.019 RESID 61 (K): CA 58.604 58.604 59.047 -0.443 RESID 61 (K): CB 32.727 32.727 32.413 0.314 RESID 61 (K): H 7.352 7.352 7.716 -0.364 RESID 62 (W): N 121.102 121.102 120.884 0.218 RESID 62 (W): HA 4.643 4.643 4.391 0.252 RESID 62 (W): CA 58.923 58.923 61.067 -2.144 RESID 62 (W): CB 29.586 29.586 29.610 -0.024 RESID 62 (W): H 7.934 7.934 8.065 -0.131 RESID 63 (K): N 118.454 118.454 117.872 0.582 RESID 63 (K): HA 3.657 3.657 3.475 0.182 RESID 63 (K): CA 57.708 57.708 59.285 -1.577 RESID 63 (K): CB 32.673 32.673 31.900 0.773 RESID 63 (K): H 8.328 8.328 8.022 0.306 RESID 64 (R): N 119.371 119.371 118.059 1.312 RESID 64 (R): HA 4.094 4.094 4.116 -0.022 RESID 64 (R): CA 57.575 57.575 57.513 0.062 RESID 64 (R): CB 30.042 30.042 29.514 0.528 RESID 64 (R): H 7.605 7.605 7.573 0.032 RESID 65 (I): N 120.717 120.717 120.315 0.402 RESID 65 (I): HA 3.994 3.994 4.046 -0.052 RESID 65 (I): CA 62.122 62.122 63.466 -1.344 RESID 65 (I): CB 38.200 38.200 38.958 -0.758 RESID 65 (I): H 7.933 7.933 7.792 0.141 RESID 66 (K): N 123.684 123.684 121.078 2.606 RESID 66 (K): HA 4.140 4.140 3.965 0.175 RESID 66 (K): CA 56.691 56.691 58.938 -2.247 RESID 66 (K): CB 32.356 32.356 32.348 0.008 RESID 66 (K): H 8.180 8.180 7.955 0.225 RESID 67 (A): N 123.678 123.678 120.509 3.169 RESID 67 (A): HA 4.274 4.274 4.486 -0.212 RESID 67 (A): CA 52.548 52.548 51.596 0.952 RESID 67 (A): CB 19.080 19.080 20.006 -0.926 RESID 67 (A): H 7.959 7.959 7.814 0.145 RESID 68 (G): N 107.345 107.345 108.474 -1.129 RESID 68 (G): CA 45.274 45.274 44.762 0.512 RESID 68 (G): H 8.157 8.157 7.231 0.926 RESID 69 (N): N 118.854 118.854 120.680 -1.826 RESID 69 (N): HA 4.757 4.757 4.968 -0.211 RESID 69 (N): CA 53.066 53.066 53.112 -0.046 RESID 69 (N): CB 38.948 38.948 41.922 -2.974 RESID 69 (N): H 8.230 8.230 8.086 0.144 RESID 70 (V): N 119.499 119.499 119.464 0.035 RESID 70 (V): HA 4.206 4.206 4.451 -0.245 RESID 70 (V): CA 62.062 62.062 62.599 -0.537 RESID 70 (V): CB 32.804 32.804 32.180 0.624 RESID 70 (V): H 8.109 8.109 8.139 -0.030 N HA C CA CB H RESID 4 (G): 3.514 ----- ----- 0.597 ----- 0.302 RESID 5 (G): 1.206 ----- ----- -0.065 ----- 0.009 RESID 6 (K): -2.596 -0.629 ----- 0.929 0.144 -0.275 RESID 7 (S): 1.215 -0.398 ----- 0.925 -0.710 0.139 RESID 8 (R): 4.052 -0.381 ----- 0.558 -0.992 -0.023 RESID 9 (R): -1.834 0.039 ----- -0.805 -0.143 -0.562 RESID 10 (R): 3.393 0.218 ----- -1.480 2.286 0.097 RESID 11 (R): 3.598 -0.164 ----- -0.165 -0.548 -0.130 RESID 12 (T): 2.294 -0.324 ----- 0.123 -0.489 0.631 RESID 13 (A): 4.046 0.241 ----- -1.748 0.578 -0.182 RESID 14 (F): 4.999 0.380 ----- -0.018 -1.167 0.557 RESID 15 (T): 4.070 -0.227 ----- 0.777 -0.397 1.007 RESID 16 (S): 0.727 -0.229 ----- -0.107 -1.064 0.314 RESID 17 (E): -2.167 -0.110 ----- 1.003 -0.358 1.042 RESID 18 (Q): 0.321 -0.262 ----- 0.436 -0.853 -0.173 RESID 19 (L): -1.344 -0.155 ----- 0.799 -0.646 -0.116 RESID 20 (L): -0.715 0.123 ----- -0.039 0.133 0.589 RESID 21 (E): 1.931 0.043 ----- -0.476 0.244 -0.606 RESID 22 (L): 2.635 -0.515 ----- 1.135 -3.542 0.754 RESID 23 (E): -0.679 0.125 ----- -0.545 -0.064 0.107 RESID 24 (K): 1.959 -0.024 ----- 0.695 -0.092 0.427 RESID 25 (E): 3.270 -0.117 ----- 0.270 -1.857 0.493 RESID 26 (F): -7.080 -0.158 ----- -2.766 2.967 -0.525 RESID 27 (H): -2.667 -0.074 ----- -1.613 -0.934 -0.399 RESID 28 (C): 2.354 -0.316 ----- -0.373 0.178 -0.217 RESID 29 (K): -1.208 0.229 ----- -1.155 3.480 0.338 RESID 30 (K): -3.993 -0.328 ----- -0.798 -0.039 -0.556 RESID 31 (Y): -0.624 -0.249 ----- -0.545 1.934 0.028 RESID 32 (L): 2.219 -0.459 ----- -0.272 -1.361 0.205 RESID 33 (S): 2.862 -0.046 ----- -0.892 0.197 0.288 RESID 34 (L): -0.212 -0.064 ----- 0.063 -0.010 0.115 RESID 35 (T): -0.390 -0.008 ----- -0.511 -0.360 -0.058 RESID 36 (E): 2.104 0.048 ----- -0.840 0.928 -0.137 RESID 37 (R): -0.682 -0.186 ----- 0.690 0.719 0.596 RESID 38 (S): -2.005 -0.049 ----- -0.419 -0.165 0.249 RESID 39 (Q): 1.429 -0.088 ----- 0.413 -0.690 0.076 RESID 40 (I): 0.979 0.093 ----- 2.313 1.710 -0.051 RESID 41 (A): -0.785 -0.290 ----- 0.562 -0.846 -0.009 RESID 42 (H): -3.714 0.180 ----- -0.188 -0.601 -0.657 RESID 43 (A): 0.235 0.254 ----- 0.620 -0.248 0.335 RESID 44 (L): -2.352 -0.192 ----- 0.252 -0.113 0.696 RESID 45 (K): 3.098 0.110 ----- -0.519 -1.304 0.094 RESID 46 (L): 0.190 0.364 ----- -2.109 4.224 0.460 RESID 47 (S): 0.483 0.154 ----- -0.339 0.516 0.545 RESID 48 (E): -0.416 -0.395 ----- 1.335 -0.335 0.204 RESID 49 (V): -3.540 -0.073 ----- -0.542 0.569 0.030 RESID 50 (Q): ----- -0.152 ----- -0.127 1.444 -0.888 RESID 51 (V): -0.431 -0.174 ----- 1.217 1.213 -0.666 RESID 52 (K): -0.224 0.248 ----- -0.173 0.813 0.632 RESID 53 (I): 1.176 0.024 ----- -1.496 -0.079 0.247 RESID 54 (W): 0.898 -0.099 ----- 1.720 -0.702 0.698 RESID 55 (F): 1.193 -0.234 ----- 0.738 0.527 -0.035 RESID 56 (Q): 0.253 0.035 ----- -0.104 0.205 -0.278 RESID 57 (N): 0.821 -0.075 ----- -0.514 -0.134 0.593 RESID 58 (R): 3.531 -0.116 ----- -2.307 -1.023 0.843 RESID 59 (R): ----- 0.145 ----- 0.800 1.805 ----- RESID 60 (A): -0.456 0.092 ----- -0.122 -0.426 -0.500 RESID 61 (K): -1.026 0.019 ----- -0.443 0.314 -0.364 RESID 62 (W): 0.218 0.252 ----- -2.144 -0.024 -0.131 RESID 63 (K): 0.582 0.182 ----- -1.577 0.773 0.306 RESID 64 (R): 1.312 -0.022 ----- 0.062 0.528 0.032 RESID 65 (I): 0.402 -0.052 ----- -1.344 -0.758 0.141 RESID 66 (K): 2.606 0.175 ----- -2.247 0.008 0.225 RESID 67 (A): 3.169 -0.212 ----- 0.952 -0.926 0.145 RESID 68 (G): -1.129 ----- ----- 0.512 ----- 0.926 RESID 69 (N): -1.826 -0.211 ----- -0.046 -2.974 0.144 RESID 70 (V): 0.035 -0.245 ----- -0.537 0.624 -0.030 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 65 Average Difference: -0.481 +/- 2.298 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 65 Average Difference: 0.066 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 68 Average Difference: 0.168 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 65 Average Difference: -0.023 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 66 Average Difference: -0.123 +/- 0.432 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.472 -0.032 RESID 3 (P): CA 63.301 63.301 63.329 -0.028 RESID 3 (P): CB 31.870 31.870 31.636 0.234 RESID 4 (G): N 109.613 109.613 112.916 -3.303 RESID 4 (G): CA 45.244 45.244 44.805 0.439 RESID 4 (G): H 8.536 8.536 8.580 -0.044 RESID 5 (G): N 108.797 108.797 107.405 1.392 RESID 5 (G): CA 45.252 45.252 44.457 0.795 RESID 5 (G): H 8.298 8.298 7.724 0.574 RESID 6 (K): N 120.988 120.988 123.583 -2.595 RESID 6 (K): HA 3.947 3.947 4.213 -0.266 RESID 6 (K): CA 57.258 57.258 57.183 0.075 RESID 6 (K): CB 32.910 32.910 31.726 1.184 RESID 6 (K): H 8.313 8.313 8.695 -0.382 RESID 7 (S): N 116.912 116.912 115.175 1.737 RESID 7 (S): HA 4.420 4.420 4.613 -0.193 RESID 7 (S): CA 58.338 58.338 58.001 0.337 RESID 7 (S): CB 63.540 63.540 64.202 -0.662 RESID 7 (S): H 8.345 8.345 7.973 0.372 RESID 8 (R): N 123.496 123.496 118.751 4.745 RESID 8 (R): HA 4.339 4.339 4.053 0.286 RESID 8 (R): CA 56.038 56.038 57.391 -1.353 RESID 8 (R): CB 30.596 30.596 29.413 1.183 RESID 8 (R): H 8.410 8.410 8.819 -0.409 RESID 9 (R): N 122.569 122.569 115.641 6.928 RESID 9 (R): HA 4.308 4.308 3.841 0.467 RESID 9 (R): CA 55.979 55.979 56.841 -0.862 RESID 9 (R): CB 30.700 30.700 29.454 1.246 RESID 9 (R): H 8.340 8.340 7.648 0.692 RESID 10 (R): N 123.464 123.464 123.916 -0.452 RESID 10 (R): HA 4.328 4.328 4.259 0.069 RESID 10 (R): CA 55.926 55.926 57.400 -1.474 RESID 10 (R): CB 30.821 30.821 28.590 2.232 RESID 10 (R): H 8.457 8.457 8.509 -0.052 RESID 11 (R): N 123.477 123.477 121.039 2.438 RESID 11 (R): HA 4.389 4.389 4.469 -0.080 RESID 11 (R): CA 55.969 55.969 56.260 -0.291 RESID 11 (R): CB 30.839 30.839 32.338 -1.499 RESID 11 (R): H 8.540 8.540 8.460 0.080 RESID 12 (T): N 116.338 116.338 115.196 1.142 RESID 12 (T): HA 4.289 4.289 4.525 -0.236 RESID 12 (T): CA 61.393 61.393 62.187 -0.794 RESID 12 (T): CB 69.660 69.660 71.178 -1.518 RESID 12 (T): H 8.249 8.249 7.588 0.661 RESID 13 (A): N 127.182 127.182 128.733 -1.551 RESID 13 (A): HA 4.305 4.305 3.888 0.417 RESID 13 (A): CA 52.024 52.024 54.271 -2.247 RESID 13 (A): CB 19.654 19.654 18.418 1.236 RESID 13 (A): H 8.275 8.275 8.728 -0.453 RESID 14 (F): N 118.661 118.661 116.816 1.845 RESID 14 (F): HA 4.963 4.963 4.977 -0.014 RESID 14 (F): CA 56.258 56.258 56.322 -0.064 RESID 14 (F): CB 40.719 40.719 42.257 -1.538 RESID 14 (F): H 8.060 8.060 8.127 -0.067 RESID 15 (T): N 113.672 113.672 109.739 3.933 RESID 15 (T): HA 4.522 4.522 4.929 -0.407 RESID 15 (T): CA 60.272 60.272 59.312 0.960 RESID 15 (T): CB 70.919 70.919 71.384 -0.465 RESID 15 (T): H 9.139 9.139 8.004 1.135 RESID 16 (S): N 116.722 116.722 115.568 1.154 RESID 16 (S): HA 3.934 3.934 4.228 -0.294 RESID 16 (S): CA 62.071 62.071 60.660 1.411 RESID 16 (S): CB 61.814 61.814 63.073 -1.259 RESID 16 (S): H 9.094 9.094 8.662 0.432 RESID 17 (E): N 120.784 120.784 122.292 -1.508 RESID 17 (E): HA 4.022 4.022 4.210 -0.188 RESID 17 (E): CA 60.127 60.127 59.091 1.036 RESID 17 (E): CB 29.108 29.108 30.019 -0.911 RESID 17 (E): H 8.673 8.673 7.753 0.920 RESID 18 (Q): N 118.707 118.707 117.680 1.027 RESID 18 (Q): HA 3.809 3.809 4.089 -0.280 RESID 18 (Q): CA 58.961 58.961 58.160 0.801 RESID 18 (Q): CB 27.980 27.980 28.844 -0.864 RESID 18 (Q): H 7.748 7.748 7.976 -0.228 RESID 19 (L): N 117.129 117.129 116.983 0.146 RESID 19 (L): HA 3.629 3.629 4.086 -0.457 RESID 19 (L): CA 57.795 57.795 54.416 3.379 RESID 19 (L): CB 41.611 41.611 42.382 -0.771 RESID 19 (L): H 8.109 8.109 7.319 0.790 RESID 20 (L): N 119.459 119.459 119.809 -0.350 RESID 20 (L): HA 4.002 4.002 4.220 -0.218 RESID 20 (L): CA 58.003 58.003 57.257 0.746 RESID 20 (L): CB 41.958 41.958 42.648 -0.690 RESID 20 (L): H 7.948 7.948 7.631 0.317 RESID 21 (E): N 118.593 118.593 117.406 1.187 RESID 21 (E): HA 4.086 4.086 4.100 -0.014 RESID 21 (E): CA 58.430 58.430 58.520 -0.090 RESID 21 (E): CB 29.672 29.672 29.864 -0.192 RESID 21 (E): H 7.564 7.564 8.368 -0.804 RESID 22 (L): N 122.405 122.405 118.647 3.758 RESID 22 (L): HA 3.516 3.516 3.791 -0.275 RESID 22 (L): CA 58.229 58.229 57.611 0.618 RESID 22 (L): CB 37.996 37.996 40.618 -2.622 RESID 22 (L): H 8.148 8.148 7.663 0.485 RESID 23 (E): N 118.202 118.202 116.530 1.672 RESID 23 (E): HA 4.282 4.282 4.156 0.126 RESID 23 (E): CA 58.816 58.816 58.787 0.029 RESID 23 (E): CB 28.954 28.954 28.953 0.001 RESID 23 (E): H 7.853 7.853 8.140 -0.287 RESID 24 (K): N 120.955 120.955 120.016 0.939 RESID 24 (K): HA 4.026 4.026 4.108 -0.082 RESID 24 (K): CA 59.854 59.854 59.519 0.335 RESID 24 (K): CB 32.290 32.290 32.551 -0.261 RESID 24 (K): H 7.828 7.828 8.197 -0.369 RESID 25 (E): N 120.791 120.791 119.565 1.226 RESID 25 (E): HA 4.259 4.259 4.151 0.108 RESID 25 (E): CA 58.720 58.720 59.393 -0.673 RESID 25 (E): CB 28.575 28.575 29.496 -0.921 RESID 25 (E): H 8.153 8.153 8.087 0.066 RESID 26 (F): N 115.094 115.094 118.260 -3.166 RESID 26 (F): HA 4.492 4.492 4.686 -0.194 RESID 26 (F): CA 56.446 56.446 58.604 -2.158 RESID 26 (F): CB 41.822 41.822 39.621 2.201 RESID 26 (F): H 7.404 7.404 7.510 -0.106 RESID 27 (H): N 115.592 115.592 119.599 -4.007 RESID 27 (H): HA 4.053 4.053 4.277 -0.224 RESID 27 (H): CA 58.490 58.490 60.516 -2.026 RESID 27 (H): CB 28.830 28.830 30.656 -1.826 RESID 27 (H): H 8.057 8.057 7.872 0.185 RESID 28 (C): N 116.364 116.364 115.328 1.036 RESID 28 (C): HA 4.025 4.025 4.461 -0.436 RESID 28 (C): CA 58.623 58.623 60.506 -1.883 RESID 28 (C): CB 29.921 29.921 28.418 1.503 RESID 28 (C): H 7.972 7.972 7.927 0.045 RESID 29 (K): N 122.054 122.054 119.126 2.928 RESID 29 (K): HA 4.300 4.300 4.288 0.012 RESID 29 (K): CA 56.241 56.241 55.383 0.858 RESID 29 (K): CB 35.189 35.189 34.191 0.998 RESID 29 (K): H 8.521 8.521 7.324 1.197 RESID 30 (K): N 118.250 118.250 115.998 2.252 RESID 30 (K): HA 3.703 3.703 3.587 0.116 RESID 30 (K): CA 55.817 55.817 55.567 0.250 RESID 30 (K): CB 32.454 32.454 33.643 -1.189 RESID 30 (K): H 7.830 7.830 8.237 -0.407 RESID 31 (Y): N 112.854 112.854 115.662 -2.808 RESID 31 (Y): HA 4.480 4.480 4.888 -0.408 RESID 31 (Y): CA 56.372 56.372 56.617 -0.245 RESID 31 (Y): CB 41.159 41.159 38.855 2.304 RESID 31 (Y): H 7.294 7.294 7.134 0.160 RESID 32 (L): N 122.615 122.615 120.657 1.958 RESID 32 (L): HA 4.710 4.710 4.725 -0.015 RESID 32 (L): CA 52.902 52.902 53.327 -0.425 RESID 32 (L): CB 44.626 44.626 43.785 0.841 RESID 32 (L): H 8.426 8.426 8.338 0.088 RESID 33 (S): N 119.224 119.224 114.840 4.384 RESID 33 (S): HA 4.583 4.583 4.566 0.017 RESID 33 (S): CA 56.483 56.483 57.559 -1.076 RESID 33 (S): CB 65.258 65.258 64.278 0.980 RESID 33 (S): H 9.322 9.322 8.146 1.176 RESID 34 (L): N 121.601 121.601 119.421 2.180 RESID 34 (L): HA 3.977 3.977 4.408 -0.431 RESID 34 (L): CA 58.871 58.871 55.340 3.531 RESID 34 (L): CB 41.363 41.363 41.998 -0.635 RESID 34 (L): H 8.808 8.808 8.599 0.209 RESID 35 (T): N 113.816 113.816 113.089 0.727 RESID 35 (T): HA 3.944 3.944 4.306 -0.362 RESID 35 (T): CA 65.721 65.721 64.249 1.472 RESID 35 (T): CB 68.367 68.367 70.069 -1.702 RESID 35 (T): H 8.104 8.104 7.392 0.712 RESID 36 (E): N 123.125 123.125 121.727 1.398 RESID 36 (E): HA 3.977 3.977 4.017 -0.040 RESID 36 (E): CA 58.878 58.878 59.843 -0.965 RESID 36 (E): CB 30.407 30.407 29.348 1.059 RESID 36 (E): H 7.691 7.691 7.980 -0.289 RESID 37 (R): N 119.258 119.258 119.426 -0.168 RESID 37 (R): HA 3.756 3.756 4.055 -0.299 RESID 37 (R): CA 60.021 60.021 59.186 0.835 RESID 37 (R): CB 30.855 30.855 30.107 0.748 RESID 37 (R): H 8.726 8.726 7.713 1.013 RESID 38 (S): N 113.573 113.573 115.196 -1.623 RESID 38 (S): HA 4.073 4.073 4.123 -0.050 RESID 38 (S): CA 61.865 61.865 61.417 0.448 RESID 38 (S): CB 62.685 62.685 62.643 0.042 RESID 38 (S): H 8.039 8.039 7.797 0.242 RESID 39 (Q): N 121.912 121.912 120.894 1.018 RESID 39 (Q): HA 4.115 4.115 3.961 0.154 RESID 39 (Q): CA 59.085 59.085 59.156 -0.071 RESID 39 (Q): CB 28.167 28.167 28.797 -0.630 RESID 39 (Q): H 8.033 8.033 7.627 0.406 RESID 40 (I): N 121.716 121.716 120.370 1.346 RESID 40 (I): HA 3.879 3.879 3.642 0.237 RESID 40 (I): CA 64.361 64.361 65.071 -0.710 RESID 40 (I): CB 38.129 38.129 37.567 0.562 RESID 40 (I): H 8.205 8.205 8.211 -0.006 RESID 41 (A): N 122.005 122.005 122.367 -0.362 RESID 41 (A): HA 3.663 3.663 3.955 -0.292 RESID 41 (A): CA 55.947 55.947 55.311 0.636 RESID 41 (A): CB 17.516 17.516 18.218 -0.702 RESID 41 (A): H 8.301 8.301 8.278 0.023 RESID 42 (H): N 114.193 114.193 118.280 -4.087 RESID 42 (H): HA 4.394 4.394 4.268 0.126 RESID 42 (H): CA 58.649 58.649 58.875 -0.226 RESID 42 (H): CB 28.871 28.871 30.111 -1.240 RESID 42 (H): H 8.091 8.091 8.157 -0.066 RESID 43 (A): N 122.121 122.121 123.569 -1.448 RESID 43 (A): HA 4.066 4.066 4.114 -0.048 RESID 43 (A): CA 54.856 54.856 54.978 -0.122 RESID 43 (A): CB 18.317 18.317 18.692 -0.375 RESID 43 (A): H 8.167 8.167 8.501 -0.334 RESID 44 (L): N 114.117 114.117 117.314 -3.197 RESID 44 (L): HA 4.327 4.327 4.306 0.021 RESID 44 (L): CA 54.171 54.171 54.703 -0.532 RESID 44 (L): CB 42.472 42.472 42.242 0.230 RESID 44 (L): H 8.037 8.037 7.962 0.075 RESID 45 (K): N 117.081 117.081 116.289 0.792 RESID 45 (K): HA 3.948 3.948 3.925 0.023 RESID 45 (K): CA 57.214 57.214 57.498 -0.284 RESID 45 (K): CB 28.359 28.359 30.977 -2.618 RESID 45 (K): H 7.806 7.806 7.671 0.135 RESID 46 (L): N 119.781 119.781 118.766 1.015 RESID 46 (L): HA 4.779 4.779 4.369 0.410 RESID 46 (L): CA 52.375 52.375 55.149 -2.774 RESID 46 (L): CB 47.430 47.430 43.021 4.409 RESID 46 (L): H 8.393 8.393 8.022 0.371 RESID 47 (S): N 114.982 114.982 112.767 2.215 RESID 47 (S): HA 4.772 4.772 4.745 0.027 RESID 47 (S): CA 56.659 56.659 56.900 -0.241 RESID 47 (S): CB 64.905 64.905 65.657 -0.752 RESID 47 (S): H 8.817 8.817 8.069 0.748 RESID 48 (E): N 122.917 122.917 123.037 -0.120 RESID 48 (E): HA 3.663 3.663 4.077 -0.414 RESID 48 (E): CA 61.142 61.142 60.207 0.935 RESID 48 (E): CB 28.993 28.993 29.621 -0.628 RESID 48 (E): H 9.232 9.232 9.110 0.122 RESID 49 (V): N 118.250 118.250 119.395 -1.145 RESID 49 (V): HA 3.770 3.770 3.786 -0.016 RESID 49 (V): CA 65.693 65.693 65.963 -0.270 RESID 49 (V): CB 31.820 31.820 31.527 0.293 RESID 49 (V): H 8.015 8.015 8.148 -0.133 RESID 50 (Q): HA 4.155 4.155 4.106 0.049 RESID 50 (Q): CA 59.241 59.241 59.221 0.020 RESID 50 (Q): CB 29.517 29.517 28.306 1.211 RESID 50 (Q): H 7.714 7.714 7.781 -0.067 RESID 51 (V): N 119.155 119.155 119.427 -0.272 RESID 51 (V): HA 3.693 3.693 3.955 -0.262 RESID 51 (V): CA 67.404 67.404 66.263 1.141 RESID 51 (V): CB 32.193 32.193 30.894 1.299 RESID 51 (V): H 7.705 7.705 8.032 -0.327 RESID 52 (K): N 121.165 121.165 121.400 -0.235 RESID 52 (K): HA 4.273 4.273 4.130 0.143 RESID 52 (K): CA 59.846 59.846 60.214 -0.368 RESID 52 (K): CB 33.195 33.195 32.481 0.714 RESID 52 (K): H 8.545 8.545 8.033 0.512 RESID 53 (I): N 120.436 120.436 119.321 1.115 RESID 53 (I): HA 3.829 3.829 3.723 0.106 RESID 53 (I): CA 64.231 64.231 65.170 -0.939 RESID 53 (I): CB 37.978 37.978 37.870 0.108 RESID 53 (I): H 8.733 8.733 8.463 0.270 RESID 54 (W): N 122.076 122.076 121.832 0.244 RESID 54 (W): HA 4.014 4.014 4.199 -0.185 RESID 54 (W): CA 63.402 63.402 61.881 1.521 RESID 54 (W): CB 28.857 28.857 29.484 -0.627 RESID 54 (W): H 8.522 8.522 8.153 0.369 RESID 55 (F): N 119.314 119.314 118.218 1.096 RESID 55 (F): HA 3.718 3.718 3.983 -0.265 RESID 55 (F): CA 63.373 63.373 62.935 0.438 RESID 55 (F): CB 39.325 39.325 38.772 0.553 RESID 55 (F): H 9.087 9.087 9.267 -0.180 RESID 56 (Q): N 119.067 119.067 118.066 1.001 RESID 56 (Q): HA 3.995 3.995 3.998 -0.003 RESID 56 (Q): CA 59.478 59.478 59.286 0.192 RESID 56 (Q): CB 28.528 28.528 28.279 0.249 RESID 56 (Q): H 8.148 8.148 8.855 -0.707 RESID 57 (N): N 119.662 119.662 119.117 0.545 RESID 57 (N): HA 4.354 4.354 4.346 0.008 RESID 57 (N): CA 55.317 55.317 56.420 -1.103 RESID 57 (N): CB 37.725 37.725 38.195 -0.470 RESID 57 (N): H 8.396 8.396 7.905 0.491 RESID 58 (R): N 124.411 124.411 120.365 4.046 RESID 58 (R): HA 3.508 3.508 3.619 -0.111 RESID 58 (R): CA 56.145 56.145 58.291 -2.146 RESID 58 (R): CB 27.957 27.957 28.583 -0.626 RESID 58 (R): H 8.454 8.454 7.339 1.115 RESID 59 (R): HA 4.354 4.354 4.455 -0.101 RESID 59 (R): CA 60.459 60.459 59.399 1.060 RESID 59 (R): CB 32.018 32.018 29.859 2.159 RESID 60 (A): N 121.683 121.683 121.585 0.098 RESID 60 (A): HA 4.195 4.195 4.114 0.081 RESID 60 (A): CA 54.946 54.946 55.085 -0.139 RESID 60 (A): CB 17.671 17.671 18.082 -0.411 RESID 60 (A): H 7.524 7.524 7.723 -0.199 RESID 61 (K): N 118.243 118.243 119.319 -1.076 RESID 61 (K): HA 4.026 4.026 3.956 0.070 RESID 61 (K): CA 58.604 58.604 59.289 -0.686 RESID 61 (K): CB 32.727 32.727 32.466 0.261 RESID 61 (K): H 7.352 7.352 7.530 -0.178 RESID 62 (W): N 121.102 121.102 120.845 0.257 RESID 62 (W): HA 4.643 4.643 4.320 0.323 RESID 62 (W): CA 58.923 58.923 60.927 -2.004 RESID 62 (W): CB 29.586 29.586 29.486 0.100 RESID 62 (W): H 7.934 7.934 8.468 -0.534 RESID 63 (K): N 118.454 118.454 117.823 0.631 RESID 63 (K): HA 3.657 3.657 3.460 0.197 RESID 63 (K): CA 57.708 57.708 59.837 -2.129 RESID 63 (K): CB 32.673 32.673 31.680 0.993 RESID 63 (K): H 8.328 8.328 8.037 0.291 RESID 64 (R): N 119.371 119.371 118.815 0.556 RESID 64 (R): HA 4.094 4.094 4.125 -0.031 RESID 64 (R): CA 57.575 57.575 57.935 -0.360 RESID 64 (R): CB 30.042 30.042 29.567 0.475 RESID 64 (R): H 7.605 7.605 7.581 0.024 RESID 65 (I): N 120.717 120.717 119.055 1.662 RESID 65 (I): HA 3.994 3.994 3.766 0.228 RESID 65 (I): CA 62.122 62.122 64.865 -2.743 RESID 65 (I): CB 38.200 38.200 38.114 0.086 RESID 65 (I): H 7.933 7.933 7.687 0.246 RESID 66 (K): N 123.684 123.684 119.453 4.231 RESID 66 (K): HA 4.140 4.140 4.025 0.115 RESID 66 (K): CA 56.691 56.691 58.797 -2.106 RESID 66 (K): CB 32.356 32.356 32.779 -0.423 RESID 66 (K): H 8.180 8.180 8.062 0.118 RESID 67 (A): N 123.678 123.678 118.658 5.020 RESID 67 (A): HA 4.274 4.274 4.462 -0.188 RESID 67 (A): CA 52.548 52.548 51.782 0.766 RESID 67 (A): CB 19.080 19.080 20.482 -1.402 RESID 67 (A): H 7.959 7.959 8.057 -0.098 RESID 68 (G): N 107.345 107.345 108.265 -0.920 RESID 68 (G): CA 45.274 45.274 45.231 0.043 RESID 68 (G): H 8.157 8.157 7.878 0.279 RESID 69 (N): N 118.854 118.854 117.388 1.466 RESID 69 (N): HA 4.757 4.757 4.396 0.361 RESID 69 (N): CA 53.066 53.066 53.971 -0.905 RESID 69 (N): CB 38.948 38.948 38.325 0.623 RESID 69 (N): H 8.230 8.230 8.028 0.202 RESID 70 (V): N 119.499 119.499 114.459 5.040 RESID 70 (V): HA 4.206 4.206 3.650 0.556 RESID 70 (V): CA 62.062 62.062 62.919 -0.856 RESID 70 (V): CB 32.804 32.804 30.090 2.714 RESID 70 (V): H 8.109 8.109 8.160 -0.051 N HA C CA CB H RESID 4 (G): -3.303 ----- ----- 0.439 ----- -0.044 RESID 5 (G): 1.392 ----- ----- 0.795 ----- 0.574 RESID 6 (K): -2.595 -0.266 ----- 0.075 1.184 -0.382 RESID 7 (S): 1.737 -0.193 ----- 0.337 -0.662 0.372 RESID 8 (R): 4.745 0.286 ----- -1.353 1.183 -0.409 RESID 9 (R): 6.928 0.467 ----- -0.862 1.246 0.692 RESID 10 (R): -0.452 0.069 ----- -1.474 2.232 -0.052 RESID 11 (R): 2.438 -0.080 ----- -0.291 -1.499 0.080 RESID 12 (T): 1.142 -0.236 ----- -0.794 -1.518 0.661 RESID 13 (A): -1.551 0.417 ----- -2.247 1.236 -0.453 RESID 14 (F): 1.845 -0.014 ----- -0.064 -1.538 -0.067 RESID 15 (T): 3.933 -0.407 ----- 0.960 -0.465 1.135 RESID 16 (S): 1.154 -0.294 ----- 1.411 -1.259 0.432 RESID 17 (E): -1.508 -0.188 ----- 1.036 -0.911 0.920 RESID 18 (Q): 1.027 -0.280 ----- 0.801 -0.864 -0.228 RESID 19 (L): 0.146 -0.457 ----- 3.379 -0.771 0.790 RESID 20 (L): -0.350 -0.218 ----- 0.746 -0.690 0.317 RESID 21 (E): 1.187 -0.014 ----- -0.090 -0.192 -0.804 RESID 22 (L): 3.758 -0.275 ----- 0.618 -2.622 0.485 RESID 23 (E): 1.672 0.126 ----- 0.029 0.001 -0.287 RESID 24 (K): 0.939 -0.082 ----- 0.335 -0.261 -0.369 RESID 25 (E): 1.226 0.108 ----- -0.673 -0.921 0.066 RESID 26 (F): -3.166 -0.194 ----- -2.158 2.201 -0.106 RESID 27 (H): -4.007 -0.224 ----- -2.026 -1.826 0.185 RESID 28 (C): 1.036 -0.436 ----- -1.883 1.503 0.045 RESID 29 (K): 2.928 0.012 ----- 0.858 0.998 1.197 RESID 30 (K): 2.252 0.116 ----- 0.250 -1.189 -0.407 RESID 31 (Y): -2.808 -0.408 ----- -0.245 2.304 0.160 RESID 32 (L): 1.958 -0.015 ----- -0.425 0.841 0.088 RESID 33 (S): 4.384 0.017 ----- -1.076 0.980 1.176 RESID 34 (L): 2.180 -0.431 ----- 3.531 -0.635 0.209 RESID 35 (T): 0.727 -0.362 ----- 1.472 -1.702 0.712 RESID 36 (E): 1.398 -0.040 ----- -0.965 1.059 -0.289 RESID 37 (R): -0.168 -0.299 ----- 0.835 0.748 1.013 RESID 38 (S): -1.623 -0.050 ----- 0.448 0.042 0.242 RESID 39 (Q): 1.018 0.154 ----- -0.071 -0.630 0.406 RESID 40 (I): 1.346 0.237 ----- -0.710 0.562 -0.006 RESID 41 (A): -0.362 -0.292 ----- 0.636 -0.702 0.023 RESID 42 (H): -4.087 0.126 ----- -0.226 -1.240 -0.066 RESID 43 (A): -1.448 -0.048 ----- -0.122 -0.375 -0.334 RESID 44 (L): -3.197 0.021 ----- -0.532 0.230 0.075 RESID 45 (K): 0.792 0.023 ----- -0.284 -2.618 0.135 RESID 46 (L): 1.015 0.410 ----- -2.774 4.409 0.371 RESID 47 (S): 2.215 0.027 ----- -0.241 -0.752 0.748 RESID 48 (E): -0.120 -0.414 ----- 0.935 -0.628 0.122 RESID 49 (V): -1.145 -0.016 ----- -0.270 0.293 -0.133 RESID 50 (Q): ----- 0.049 ----- 0.020 1.211 -0.067 RESID 51 (V): -0.272 -0.262 ----- 1.141 1.299 -0.327 RESID 52 (K): -0.235 0.143 ----- -0.368 0.714 0.512 RESID 53 (I): 1.115 0.106 ----- -0.939 0.108 0.270 RESID 54 (W): 0.244 -0.185 ----- 1.521 -0.627 0.369 RESID 55 (F): 1.096 -0.265 ----- 0.438 0.553 -0.180 RESID 56 (Q): 1.001 -0.003 ----- 0.192 0.249 -0.707 RESID 57 (N): 0.545 0.008 ----- -1.103 -0.470 0.491 RESID 58 (R): 4.046 -0.111 ----- -2.146 -0.626 1.115 RESID 59 (R): ----- -0.101 ----- 1.060 2.159 ----- RESID 60 (A): 0.098 0.081 ----- -0.139 -0.411 -0.199 RESID 61 (K): -1.076 0.070 ----- -0.686 0.261 -0.178 RESID 62 (W): 0.257 0.323 ----- -2.004 0.100 -0.534 RESID 63 (K): 0.631 0.197 ----- -2.129 0.993 0.291 RESID 64 (R): 0.556 -0.031 ----- -0.360 0.475 0.024 RESID 65 (I): 1.662 0.228 ----- -2.743 0.086 0.246 RESID 66 (K): 4.231 0.115 ----- -2.106 -0.423 0.118 RESID 67 (A): 5.020 -0.188 ----- 0.766 -1.402 -0.098 RESID 68 (G): -0.920 ----- ----- 0.043 ----- 0.279 RESID 69 (N): 1.466 0.361 ----- -0.905 0.623 0.202 RESID 70 (V): 5.040 0.556 ----- -0.856 2.714 -0.051 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 65 Average Difference: -0.787 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 65 Average Difference: 0.039 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 68 Average Difference: 0.195 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 65 Average Difference: -0.071 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 66 Average Difference: -0.160 +/- 0.456 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.346 0.094 RESID 3 (P): CA 63.301 63.301 63.137 0.164 RESID 3 (P): CB 31.870 31.870 32.289 -0.419 RESID 4 (G): N 109.613 109.613 105.381 4.232 RESID 4 (G): CA 45.244 45.244 45.059 0.185 RESID 4 (G): H 8.536 8.536 8.355 0.181 RESID 5 (G): N 108.797 108.797 108.012 0.785 RESID 5 (G): CA 45.252 45.252 45.249 0.003 RESID 5 (G): H 8.298 8.298 8.093 0.205 RESID 6 (K): N 120.988 120.988 123.474 -2.486 RESID 6 (K): HA 3.947 3.947 4.650 -0.703 RESID 6 (K): CA 57.258 57.258 55.782 1.476 RESID 6 (K): CB 32.910 32.910 33.112 -0.202 RESID 6 (K): H 8.313 8.313 8.208 0.105 RESID 7 (S): N 116.912 116.912 118.485 -1.573 RESID 7 (S): HA 4.420 4.420 4.509 -0.089 RESID 7 (S): CA 58.338 58.338 58.240 0.098 RESID 7 (S): CB 63.540 63.540 63.894 -0.354 RESID 7 (S): H 8.345 8.345 8.685 -0.340 RESID 8 (R): N 123.496 123.496 116.773 6.723 RESID 8 (R): HA 4.339 4.339 3.947 0.392 RESID 8 (R): CA 56.038 56.038 57.411 -1.373 RESID 8 (R): CB 30.596 30.596 27.277 3.319 RESID 8 (R): H 8.410 8.410 8.913 -0.503 RESID 9 (R): N 122.569 122.569 119.223 3.346 RESID 9 (R): HA 4.308 4.308 4.018 0.290 RESID 9 (R): CA 55.979 55.979 57.749 -1.770 RESID 9 (R): CB 30.700 30.700 30.351 0.349 RESID 9 (R): H 8.340 8.340 8.217 0.123 RESID 10 (R): N 123.464 123.464 116.854 6.610 RESID 10 (R): HA 4.328 4.328 4.057 0.271 RESID 10 (R): CA 55.926 55.926 56.961 -1.035 RESID 10 (R): CB 30.821 30.821 27.787 3.034 RESID 10 (R): H 8.457 8.457 8.278 0.179 RESID 11 (R): N 123.477 123.477 119.921 3.556 RESID 11 (R): HA 4.389 4.389 4.596 -0.207 RESID 11 (R): CA 55.969 55.969 54.736 1.233 RESID 11 (R): CB 30.839 30.839 33.027 -2.188 RESID 11 (R): H 8.540 8.540 8.279 0.261 RESID 12 (T): N 116.338 116.338 116.684 -0.346 RESID 12 (T): HA 4.289 4.289 4.116 0.173 RESID 12 (T): CA 61.393 61.393 62.887 -1.494 RESID 12 (T): CB 69.660 69.660 69.011 0.649 RESID 12 (T): H 8.249 8.249 8.262 -0.013 RESID 13 (A): N 127.182 127.182 123.118 4.064 RESID 13 (A): HA 4.305 4.305 4.145 0.160 RESID 13 (A): CA 52.024 52.024 53.573 -1.549 RESID 13 (A): CB 19.654 19.654 19.435 0.219 RESID 13 (A): H 8.275 8.275 8.532 -0.257 RESID 14 (F): N 118.661 118.661 113.753 4.908 RESID 14 (F): HA 4.963 4.963 5.153 -0.190 RESID 14 (F): CA 56.258 56.258 54.945 1.313 RESID 14 (F): CB 40.719 40.719 42.165 -1.446 RESID 14 (F): H 8.060 8.060 7.669 0.391 RESID 15 (T): N 113.672 113.672 114.339 -0.667 RESID 15 (T): HA 4.522 4.522 4.724 -0.202 RESID 15 (T): CA 60.272 60.272 60.282 -0.010 RESID 15 (T): CB 70.919 70.919 70.769 0.150 RESID 15 (T): H 9.139 9.139 9.101 0.038 RESID 16 (S): N 116.722 116.722 115.222 1.500 RESID 16 (S): HA 3.934 3.934 4.275 -0.341 RESID 16 (S): CA 62.071 62.071 61.270 0.801 RESID 16 (S): CB 61.814 61.814 62.910 -1.096 RESID 16 (S): H 9.094 9.094 8.719 0.375 RESID 17 (E): N 120.784 120.784 122.270 -1.486 RESID 17 (E): HA 4.022 4.022 4.017 0.005 RESID 17 (E): CA 60.127 60.127 59.427 0.700 RESID 17 (E): CB 29.108 29.108 29.757 -0.649 RESID 17 (E): H 8.673 8.673 7.534 1.139 RESID 18 (Q): N 118.707 118.707 119.368 -0.661 RESID 18 (Q): HA 3.809 3.809 3.912 -0.103 RESID 18 (Q): CA 58.961 58.961 59.248 -0.287 RESID 18 (Q): CB 27.980 27.980 28.928 -0.948 RESID 18 (Q): H 7.748 7.748 7.690 0.058 RESID 19 (L): N 117.129 117.129 117.901 -0.772 RESID 19 (L): HA 3.629 3.629 3.783 -0.154 RESID 19 (L): CA 57.795 57.795 56.689 1.106 RESID 19 (L): CB 41.611 41.611 41.681 -0.070 RESID 19 (L): H 8.109 8.109 8.300 -0.191 RESID 20 (L): N 119.459 119.459 120.310 -0.851 RESID 20 (L): HA 4.002 4.002 4.334 -0.332 RESID 20 (L): CA 58.003 58.003 57.105 0.898 RESID 20 (L): CB 41.958 41.958 42.320 -0.362 RESID 20 (L): H 7.948 7.948 7.699 0.249 RESID 21 (E): N 118.593 118.593 119.690 -1.097 RESID 21 (E): HA 4.086 4.086 3.992 0.094 RESID 21 (E): CA 58.430 58.430 59.299 -0.869 RESID 21 (E): CB 29.672 29.672 29.081 0.591 RESID 21 (E): H 7.564 7.564 8.346 -0.782 RESID 22 (L): N 122.405 122.405 118.953 3.452 RESID 22 (L): HA 3.516 3.516 3.949 -0.433 RESID 22 (L): CA 58.229 58.229 58.108 0.122 RESID 22 (L): CB 37.996 37.996 40.845 -2.849 RESID 22 (L): H 8.148 8.148 7.624 0.524 RESID 23 (E): N 118.202 118.202 116.265 1.937 RESID 23 (E): HA 4.282 4.282 4.349 -0.067 RESID 23 (E): CA 58.816 58.816 58.402 0.414 RESID 23 (E): CB 28.954 28.954 29.330 -0.376 RESID 23 (E): H 7.853 7.853 7.708 0.145 RESID 24 (K): N 120.955 120.955 120.484 0.471 RESID 24 (K): HA 4.026 4.026 4.063 -0.037 RESID 24 (K): CA 59.854 59.854 59.540 0.314 RESID 24 (K): CB 32.290 32.290 32.433 -0.143 RESID 24 (K): H 7.828 7.828 7.687 0.141 RESID 25 (E): N 120.791 120.791 119.028 1.763 RESID 25 (E): HA 4.259 4.259 4.200 0.059 RESID 25 (E): CA 58.720 58.720 59.191 -0.471 RESID 25 (E): CB 28.575 28.575 29.814 -1.239 RESID 25 (E): H 8.153 8.153 8.087 0.066 RESID 26 (F): N 115.094 115.094 119.112 -4.018 RESID 26 (F): HA 4.492 4.492 4.945 -0.453 RESID 26 (F): CA 56.446 56.446 58.321 -1.875 RESID 26 (F): CB 41.822 41.822 39.123 2.699 RESID 26 (F): H 7.404 7.404 7.715 -0.311 RESID 27 (H): N 115.592 115.592 119.072 -3.480 RESID 27 (H): HA 4.053 4.053 4.229 -0.176 RESID 27 (H): CA 58.490 58.490 60.427 -1.937 RESID 27 (H): CB 28.830 28.830 30.307 -1.477 RESID 27 (H): H 8.057 8.057 7.945 0.112 RESID 28 (C): N 116.364 116.364 116.407 -0.043 RESID 28 (C): HA 4.025 4.025 4.327 -0.302 RESID 28 (C): CA 58.623 58.623 60.029 -1.405 RESID 28 (C): CB 29.921 29.921 29.611 0.310 RESID 28 (C): H 7.972 7.972 7.944 0.028 RESID 29 (K): N 122.054 122.054 120.875 1.179 RESID 29 (K): HA 4.300 4.300 4.150 0.150 RESID 29 (K): CA 56.241 56.241 56.949 -0.708 RESID 29 (K): CB 35.189 35.189 32.554 2.635 RESID 29 (K): H 8.521 8.521 7.863 0.658 RESID 30 (K): N 118.250 118.250 122.818 -4.568 RESID 30 (K): HA 3.703 3.703 4.125 -0.422 RESID 30 (K): CA 55.817 55.817 58.144 -2.326 RESID 30 (K): CB 32.454 32.454 33.017 -0.563 RESID 30 (K): H 7.830 7.830 8.572 -0.742 RESID 31 (Y): N 112.854 112.854 115.205 -2.351 RESID 31 (Y): HA 4.480 4.480 4.816 -0.336 RESID 31 (Y): CA 56.372 56.372 55.691 0.680 RESID 31 (Y): CB 41.159 41.159 38.725 2.434 RESID 31 (Y): H 7.294 7.294 7.511 -0.217 RESID 32 (L): N 122.615 122.615 125.850 -3.235 RESID 32 (L): HA 4.710 4.710 4.210 0.500 RESID 32 (L): CA 52.902 52.902 54.096 -1.194 RESID 32 (L): CB 44.626 44.626 40.825 3.800 RESID 32 (L): H 8.426 8.426 8.234 0.192 RESID 33 (S): N 119.224 119.224 117.645 1.579 RESID 33 (S): HA 4.583 4.583 4.403 0.180 RESID 33 (S): CA 56.483 56.483 58.074 -1.591 RESID 33 (S): CB 65.258 65.258 64.731 0.527 RESID 33 (S): H 9.322 9.322 8.179 1.143 RESID 34 (L): N 121.601 121.601 121.493 0.108 RESID 34 (L): HA 3.977 3.977 4.103 -0.126 RESID 34 (L): CA 58.871 58.871 58.114 0.757 RESID 34 (L): CB 41.363 41.363 41.882 -0.519 RESID 34 (L): H 8.808 8.808 8.603 0.205 RESID 35 (T): N 113.816 113.816 113.382 0.434 RESID 35 (T): HA 3.944 3.944 4.085 -0.141 RESID 35 (T): CA 65.721 65.721 66.164 -0.443 RESID 35 (T): CB 68.367 68.367 68.611 -0.244 RESID 35 (T): H 8.104 8.104 8.224 -0.120 RESID 36 (E): N 123.125 123.125 120.061 3.064 RESID 36 (E): HA 3.977 3.977 4.045 -0.068 RESID 36 (E): CA 58.878 58.878 59.254 -0.376 RESID 36 (E): CB 30.407 30.407 28.871 1.536 RESID 36 (E): H 7.691 7.691 8.445 -0.754 RESID 37 (R): N 119.258 119.258 119.355 -0.097 RESID 37 (R): HA 3.756 3.756 3.911 -0.155 RESID 37 (R): CA 60.021 60.021 59.443 0.578 RESID 37 (R): CB 30.855 30.855 30.209 0.646 RESID 37 (R): H 8.726 8.726 8.490 0.236 RESID 38 (S): N 113.573 113.573 113.390 0.183 RESID 38 (S): HA 4.073 4.073 3.823 0.250 RESID 38 (S): CA 61.865 61.865 61.778 0.087 RESID 38 (S): CB 62.685 62.685 62.461 0.224 RESID 38 (S): H 8.039 8.039 7.733 0.306 RESID 39 (Q): N 121.912 121.912 120.413 1.499 RESID 39 (Q): HA 4.115 4.115 3.916 0.199 RESID 39 (Q): CA 59.085 59.085 58.974 0.111 RESID 39 (Q): CB 28.167 28.167 28.654 -0.487 RESID 39 (Q): H 8.033 8.033 7.402 0.631 RESID 40 (I): N 121.716 121.716 119.761 1.955 RESID 40 (I): HA 3.879 3.879 3.632 0.247 RESID 40 (I): CA 64.361 64.361 64.738 -0.377 RESID 40 (I): CB 38.129 38.129 37.468 0.662 RESID 40 (I): H 8.205 8.205 7.541 0.664 RESID 41 (A): N 122.005 122.005 122.610 -0.605 RESID 41 (A): HA 3.663 3.663 3.927 -0.264 RESID 41 (A): CA 55.947 55.947 55.185 0.762 RESID 41 (A): CB 17.516 17.516 18.176 -0.660 RESID 41 (A): H 8.301 8.301 7.977 0.324 RESID 42 (H): N 114.193 114.193 118.505 -4.312 RESID 42 (H): HA 4.394 4.394 4.276 0.118 RESID 42 (H): CA 58.649 58.649 58.255 0.394 RESID 42 (H): CB 28.871 28.871 29.988 -1.117 RESID 42 (H): H 8.091 8.091 8.282 -0.191 RESID 43 (A): N 122.121 122.121 122.518 -0.397 RESID 43 (A): HA 4.066 4.066 4.134 -0.068 RESID 43 (A): CA 54.856 54.856 54.683 0.173 RESID 43 (A): CB 18.317 18.317 18.940 -0.623 RESID 43 (A): H 8.167 8.167 8.271 -0.104 RESID 44 (L): N 114.117 114.117 116.938 -2.821 RESID 44 (L): HA 4.327 4.327 4.476 -0.149 RESID 44 (L): CA 54.171 54.171 54.110 0.061 RESID 44 (L): CB 42.472 42.472 42.102 0.369 RESID 44 (L): H 8.037 8.037 7.657 0.380 RESID 45 (K): N 117.081 117.081 115.264 1.817 RESID 45 (K): HA 3.948 3.948 3.910 0.038 RESID 45 (K): CA 57.214 57.214 57.650 -0.436 RESID 45 (K): CB 28.359 28.359 29.679 -1.320 RESID 45 (K): H 7.806 7.806 7.793 0.013 RESID 46 (L): N 119.781 119.781 119.085 0.696 RESID 46 (L): HA 4.779 4.779 4.463 0.316 RESID 46 (L): CA 52.375 52.375 54.004 -1.629 RESID 46 (L): CB 47.430 47.430 43.359 4.071 RESID 46 (L): H 8.393 8.393 8.212 0.181 RESID 47 (S): N 114.982 114.982 112.737 2.245 RESID 47 (S): HA 4.772 4.772 4.776 -0.004 RESID 47 (S): CA 56.659 56.659 56.869 -0.210 RESID 47 (S): CB 64.905 64.905 66.061 -1.157 RESID 47 (S): H 8.817 8.817 8.066 0.751 RESID 48 (E): N 122.917 122.917 123.724 -0.807 RESID 48 (E): HA 3.663 3.663 3.995 -0.332 RESID 48 (E): CA 61.142 61.142 60.265 0.877 RESID 48 (E): CB 28.993 28.993 29.436 -0.443 RESID 48 (E): H 9.232 9.232 9.005 0.227 RESID 49 (V): N 118.250 118.250 119.986 -1.736 RESID 49 (V): HA 3.770 3.770 3.713 0.057 RESID 49 (V): CA 65.693 65.693 66.548 -0.855 RESID 49 (V): CB 31.820 31.820 31.359 0.461 RESID 49 (V): H 8.015 8.015 8.129 -0.114 RESID 50 (Q): HA 4.155 4.155 4.256 -0.101 RESID 50 (Q): CA 59.241 59.241 59.217 0.024 RESID 50 (Q): CB 29.517 29.517 28.067 1.450 RESID 50 (Q): H 7.714 7.714 7.883 -0.169 RESID 51 (V): N 119.155 119.155 120.136 -0.981 RESID 51 (V): HA 3.693 3.693 3.962 -0.269 RESID 51 (V): CA 67.404 67.404 66.452 0.952 RESID 51 (V): CB 32.193 32.193 31.324 0.869 RESID 51 (V): H 7.705 7.705 8.401 -0.696 RESID 52 (K): N 121.165 121.165 121.397 -0.232 RESID 52 (K): HA 4.273 4.273 4.064 0.209 RESID 52 (K): CA 59.846 59.846 60.132 -0.286 RESID 52 (K): CB 33.195 33.195 32.407 0.788 RESID 52 (K): H 8.545 8.545 8.027 0.518 RESID 53 (I): N 120.436 120.436 118.434 2.002 RESID 53 (I): HA 3.829 3.829 3.766 0.063 RESID 53 (I): CA 64.231 64.231 64.899 -0.668 RESID 53 (I): CB 37.978 37.978 37.804 0.174 RESID 53 (I): H 8.733 8.733 8.494 0.239 RESID 54 (W): N 122.076 122.076 121.979 0.097 RESID 54 (W): HA 4.014 4.014 4.125 -0.111 RESID 54 (W): CA 63.402 63.402 61.909 1.493 RESID 54 (W): CB 28.857 28.857 29.638 -0.781 RESID 54 (W): H 8.522 8.522 7.817 0.705 RESID 55 (F): N 119.314 119.314 118.314 1.000 RESID 55 (F): HA 3.718 3.718 3.784 -0.066 RESID 55 (F): CA 63.373 63.373 62.744 0.629 RESID 55 (F): CB 39.325 39.325 38.834 0.491 RESID 55 (F): H 9.087 9.087 9.105 -0.018 RESID 56 (Q): N 119.067 119.067 118.215 0.852 RESID 56 (Q): HA 3.995 3.995 3.883 0.112 RESID 56 (Q): CA 59.478 59.478 59.813 -0.335 RESID 56 (Q): CB 28.528 28.528 28.219 0.309 RESID 56 (Q): H 8.148 8.148 8.868 -0.720 RESID 57 (N): N 119.662 119.662 118.579 1.083 RESID 57 (N): HA 4.354 4.354 4.319 0.035 RESID 57 (N): CA 55.317 55.317 56.110 -0.793 RESID 57 (N): CB 37.725 37.725 38.105 -0.380 RESID 57 (N): H 8.396 8.396 7.689 0.707 RESID 58 (R): N 124.411 124.411 119.134 5.277 RESID 58 (R): HA 3.508 3.508 3.526 -0.018 RESID 58 (R): CA 56.145 56.145 58.473 -2.328 RESID 58 (R): CB 27.957 27.957 28.653 -0.696 RESID 58 (R): H 8.454 8.454 7.655 0.799 RESID 59 (R): HA 4.354 4.354 4.402 -0.048 RESID 59 (R): CA 60.459 60.459 59.415 1.044 RESID 59 (R): CB 32.018 32.018 30.277 1.741 RESID 60 (A): N 121.683 121.683 122.030 -0.347 RESID 60 (A): HA 4.195 4.195 4.031 0.164 RESID 60 (A): CA 54.946 54.946 55.289 -0.343 RESID 60 (A): CB 17.671 17.671 17.977 -0.306 RESID 60 (A): H 7.524 7.524 8.222 -0.698 RESID 61 (K): N 118.243 118.243 118.169 0.074 RESID 61 (K): HA 4.026 4.026 3.996 0.030 RESID 61 (K): CA 58.604 58.604 59.288 -0.684 RESID 61 (K): CB 32.727 32.727 32.429 0.298 RESID 61 (K): H 7.352 7.352 7.535 -0.183 RESID 62 (W): N 121.102 121.102 120.528 0.574 RESID 62 (W): HA 4.643 4.643 4.386 0.257 RESID 62 (W): CA 58.923 58.923 60.237 -1.314 RESID 62 (W): CB 29.586 29.586 29.392 0.194 RESID 62 (W): H 7.934 7.934 7.404 0.530 RESID 63 (K): N 118.454 118.454 117.330 1.124 RESID 63 (K): HA 3.657 3.657 3.292 0.365 RESID 63 (K): CA 57.708 57.708 59.298 -1.590 RESID 63 (K): CB 32.673 32.673 32.041 0.632 RESID 63 (K): H 8.328 8.328 8.412 -0.084 RESID 64 (R): N 119.371 119.371 116.524 2.847 RESID 64 (R): HA 4.094 4.094 4.194 -0.100 RESID 64 (R): CA 57.575 57.575 58.252 -0.677 RESID 64 (R): CB 30.042 30.042 29.826 0.216 RESID 64 (R): H 7.605 7.605 7.532 0.073 RESID 65 (I): N 120.717 120.717 120.246 0.471 RESID 65 (I): HA 3.994 3.994 4.000 -0.006 RESID 65 (I): CA 62.122 62.122 61.856 0.266 RESID 65 (I): CB 38.200 38.200 39.331 -1.131 RESID 65 (I): H 7.933 7.933 7.667 0.266 RESID 66 (K): N 123.684 123.684 120.740 2.944 RESID 66 (K): HA 4.140 4.140 4.090 0.050 RESID 66 (K): CA 56.691 56.691 57.395 -0.704 RESID 66 (K): CB 32.356 32.356 31.482 0.874 RESID 66 (K): H 8.180 8.180 7.692 0.488 RESID 67 (A): N 123.678 123.678 129.701 -6.023 RESID 67 (A): HA 4.274 4.274 3.896 0.378 RESID 67 (A): CA 52.548 52.548 52.780 -0.232 RESID 67 (A): CB 19.080 19.080 17.751 1.329 RESID 67 (A): H 7.959 7.959 8.835 -0.876 RESID 68 (G): N 107.345 107.345 108.508 -1.163 RESID 68 (G): CA 45.274 45.274 45.078 0.196 RESID 68 (G): H 8.157 8.157 8.285 -0.128 RESID 69 (N): N 118.854 118.854 120.100 -1.246 RESID 69 (N): HA 4.757 4.757 4.753 0.004 RESID 69 (N): CA 53.066 53.066 52.647 0.419 RESID 69 (N): CB 38.948 38.948 40.740 -1.792 RESID 69 (N): H 8.230 8.230 8.372 -0.142 RESID 70 (V): N 119.499 119.499 120.815 -1.316 RESID 70 (V): HA 4.206 4.206 4.381 -0.175 RESID 70 (V): CA 62.062 62.062 62.235 -0.173 RESID 70 (V): CB 32.804 32.804 32.816 -0.011 RESID 70 (V): H 8.109 8.109 8.316 -0.207 N HA C CA CB H RESID 4 (G): 4.232 ----- ----- 0.185 ----- 0.181 RESID 5 (G): 0.785 ----- ----- 0.003 ----- 0.205 RESID 6 (K): -2.486 -0.703 ----- 1.476 -0.202 0.105 RESID 7 (S): -1.573 -0.089 ----- 0.098 -0.354 -0.340 RESID 8 (R): 6.723 0.392 ----- -1.373 3.319 -0.503 RESID 9 (R): 3.346 0.290 ----- -1.770 0.349 0.123 RESID 10 (R): 6.610 0.271 ----- -1.035 3.034 0.179 RESID 11 (R): 3.556 -0.207 ----- 1.233 -2.188 0.261 RESID 12 (T): -0.346 0.173 ----- -1.494 0.649 -0.013 RESID 13 (A): 4.064 0.160 ----- -1.549 0.219 -0.257 RESID 14 (F): 4.908 -0.190 ----- 1.313 -1.446 0.391 RESID 15 (T): -0.667 -0.202 ----- -0.010 0.150 0.038 RESID 16 (S): 1.500 -0.341 ----- 0.801 -1.096 0.375 RESID 17 (E): -1.486 0.005 ----- 0.700 -0.649 1.139 RESID 18 (Q): -0.661 -0.103 ----- -0.287 -0.948 0.058 RESID 19 (L): -0.772 -0.154 ----- 1.106 -0.070 -0.191 RESID 20 (L): -0.851 -0.332 ----- 0.898 -0.362 0.249 RESID 21 (E): -1.097 0.094 ----- -0.869 0.591 -0.782 RESID 22 (L): 3.452 -0.433 ----- 0.122 -2.849 0.524 RESID 23 (E): 1.937 -0.067 ----- 0.414 -0.376 0.145 RESID 24 (K): 0.471 -0.037 ----- 0.314 -0.143 0.141 RESID 25 (E): 1.763 0.059 ----- -0.471 -1.239 0.066 RESID 26 (F): -4.018 -0.453 ----- -1.875 2.699 -0.311 RESID 27 (H): -3.480 -0.176 ----- -1.937 -1.477 0.112 RESID 28 (C): -0.043 -0.302 ----- -1.405 0.310 0.028 RESID 29 (K): 1.179 0.150 ----- -0.708 2.635 0.658 RESID 30 (K): -4.568 -0.422 ----- -2.326 -0.563 -0.742 RESID 31 (Y): -2.351 -0.336 ----- 0.680 2.434 -0.217 RESID 32 (L): -3.235 0.500 ----- -1.194 3.800 0.192 RESID 33 (S): 1.579 0.180 ----- -1.591 0.527 1.143 RESID 34 (L): 0.108 -0.126 ----- 0.757 -0.519 0.205 RESID 35 (T): 0.434 -0.141 ----- -0.443 -0.244 -0.120 RESID 36 (E): 3.064 -0.068 ----- -0.376 1.536 -0.754 RESID 37 (R): -0.097 -0.155 ----- 0.578 0.646 0.236 RESID 38 (S): 0.183 0.250 ----- 0.087 0.224 0.306 RESID 39 (Q): 1.499 0.199 ----- 0.111 -0.487 0.631 RESID 40 (I): 1.955 0.247 ----- -0.377 0.662 0.664 RESID 41 (A): -0.605 -0.264 ----- 0.762 -0.660 0.324 RESID 42 (H): -4.312 0.118 ----- 0.394 -1.117 -0.191 RESID 43 (A): -0.397 -0.068 ----- 0.173 -0.623 -0.104 RESID 44 (L): -2.821 -0.149 ----- 0.061 0.369 0.380 RESID 45 (K): 1.817 0.038 ----- -0.436 -1.320 0.013 RESID 46 (L): 0.696 0.316 ----- -1.629 4.071 0.181 RESID 47 (S): 2.245 -0.004 ----- -0.210 -1.157 0.751 RESID 48 (E): -0.807 -0.332 ----- 0.877 -0.443 0.227 RESID 49 (V): -1.736 0.057 ----- -0.855 0.461 -0.114 RESID 50 (Q): ----- -0.101 ----- 0.024 1.450 -0.169 RESID 51 (V): -0.981 -0.269 ----- 0.952 0.869 -0.696 RESID 52 (K): -0.232 0.209 ----- -0.286 0.788 0.518 RESID 53 (I): 2.002 0.063 ----- -0.668 0.174 0.239 RESID 54 (W): 0.097 -0.111 ----- 1.493 -0.781 0.705 RESID 55 (F): 1.000 -0.066 ----- 0.629 0.491 -0.018 RESID 56 (Q): 0.852 0.112 ----- -0.335 0.309 -0.720 RESID 57 (N): 1.083 0.035 ----- -0.793 -0.380 0.707 RESID 58 (R): 5.277 -0.018 ----- -2.328 -0.696 0.799 RESID 59 (R): ----- -0.048 ----- 1.044 1.741 ----- RESID 60 (A): -0.347 0.164 ----- -0.343 -0.306 -0.698 RESID 61 (K): 0.074 0.030 ----- -0.684 0.298 -0.183 RESID 62 (W): 0.574 0.257 ----- -1.314 0.194 0.530 RESID 63 (K): 1.124 0.365 ----- -1.590 0.632 -0.084 RESID 64 (R): 2.847 -0.100 ----- -0.677 0.216 0.073 RESID 65 (I): 0.471 -0.006 ----- 0.266 -1.131 0.266 RESID 66 (K): 2.944 0.050 ----- -0.704 0.874 0.488 RESID 67 (A): -6.023 0.378 ----- -0.232 1.329 -0.876 RESID 68 (G): -1.163 ----- ----- 0.196 ----- -0.128 RESID 69 (N): -1.246 0.004 ----- 0.419 -1.792 -0.142 RESID 70 (V): -1.316 -0.175 ----- -0.173 -0.011 -0.207 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 65 Average Difference: -0.411 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 65 Average Difference: 0.023 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 68 Average Difference: 0.236 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 65 Average Difference: -0.185 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 66 Average Difference: -0.091 +/- 0.443 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.282 0.158 RESID 3 (P): CA 63.301 63.301 63.181 0.120 RESID 3 (P): CB 31.870 31.870 32.332 -0.462 RESID 4 (G): N 109.613 109.613 109.959 -0.346 RESID 4 (G): CA 45.244 45.244 45.333 -0.089 RESID 4 (G): H 8.536 8.536 8.534 0.002 RESID 5 (G): N 108.797 108.797 107.665 1.132 RESID 5 (G): CA 45.252 45.252 44.559 0.693 RESID 5 (G): H 8.298 8.298 7.890 0.408 RESID 6 (K): N 120.988 120.988 119.241 1.747 RESID 6 (K): HA 3.947 3.947 4.686 -0.739 RESID 6 (K): CA 57.258 57.258 55.926 1.332 RESID 6 (K): CB 32.910 32.910 32.517 0.393 RESID 6 (K): H 8.313 8.313 8.310 0.003 RESID 7 (S): N 116.912 116.912 119.116 -2.204 RESID 7 (S): HA 4.420 4.420 4.780 -0.360 RESID 7 (S): CA 58.338 58.338 57.492 0.846 RESID 7 (S): CB 63.540 63.540 66.007 -2.467 RESID 7 (S): H 8.345 8.345 8.265 0.080 RESID 8 (R): N 123.496 123.496 118.929 4.567 RESID 8 (R): HA 4.339 4.339 3.996 0.343 RESID 8 (R): CA 56.038 56.038 57.067 -1.029 RESID 8 (R): CB 30.596 30.596 30.158 0.438 RESID 8 (R): H 8.410 8.410 8.756 -0.346 RESID 9 (R): N 122.569 122.569 118.381 4.188 RESID 9 (R): HA 4.308 4.308 3.993 0.315 RESID 9 (R): CA 55.979 55.979 56.454 -0.475 RESID 9 (R): CB 30.700 30.700 30.564 0.136 RESID 9 (R): H 8.340 8.340 8.489 -0.149 RESID 10 (R): N 123.464 123.464 124.659 -1.195 RESID 10 (R): HA 4.328 4.328 4.178 0.150 RESID 10 (R): CA 55.926 55.926 57.523 -1.597 RESID 10 (R): CB 30.821 30.821 29.868 0.953 RESID 10 (R): H 8.457 8.457 8.815 -0.358 RESID 11 (R): N 123.477 123.477 118.569 4.908 RESID 11 (R): HA 4.389 4.389 4.426 -0.037 RESID 11 (R): CA 55.969 55.969 55.296 0.673 RESID 11 (R): CB 30.839 30.839 32.501 -1.662 RESID 11 (R): H 8.540 8.540 7.914 0.626 RESID 12 (T): N 116.338 116.338 117.578 -1.240 RESID 12 (T): HA 4.289 4.289 3.991 0.298 RESID 12 (T): CA 61.393 61.393 62.265 -0.872 RESID 12 (T): CB 69.660 69.660 68.607 1.053 RESID 12 (T): H 8.249 8.249 8.373 -0.124 RESID 13 (A): N 127.182 127.182 128.972 -1.790 RESID 13 (A): HA 4.305 4.305 3.601 0.704 RESID 13 (A): CA 52.024 52.024 53.837 -1.812 RESID 13 (A): CB 19.654 19.654 18.067 1.587 RESID 13 (A): H 8.275 8.275 8.492 -0.217 RESID 14 (F): N 118.661 118.661 115.182 3.479 RESID 14 (F): HA 4.963 4.963 5.000 -0.037 RESID 14 (F): CA 56.258 56.258 55.803 0.455 RESID 14 (F): CB 40.719 40.719 41.611 -0.892 RESID 14 (F): H 8.060 8.060 7.806 0.254 RESID 15 (T): N 113.672 113.672 108.063 5.609 RESID 15 (T): HA 4.522 4.522 5.011 -0.489 RESID 15 (T): CA 60.272 60.272 59.048 1.224 RESID 15 (T): CB 70.919 70.919 71.229 -0.310 RESID 15 (T): H 9.139 9.139 8.048 1.091 RESID 16 (S): N 116.722 116.722 116.702 0.020 RESID 16 (S): HA 3.934 3.934 4.137 -0.203 RESID 16 (S): CA 62.071 62.071 61.734 0.337 RESID 16 (S): CB 61.814 61.814 62.995 -1.181 RESID 16 (S): H 9.094 9.094 8.852 0.242 RESID 17 (E): N 120.784 120.784 122.319 -1.535 RESID 17 (E): HA 4.022 4.022 4.067 -0.045 RESID 17 (E): CA 60.127 60.127 59.551 0.576 RESID 17 (E): CB 29.108 29.108 29.582 -0.474 RESID 17 (E): H 8.673 8.673 7.790 0.883 RESID 18 (Q): N 118.707 118.707 118.419 0.288 RESID 18 (Q): HA 3.809 3.809 4.038 -0.229 RESID 18 (Q): CA 58.961 58.961 58.453 0.508 RESID 18 (Q): CB 27.980 27.980 28.868 -0.888 RESID 18 (Q): H 7.748 7.748 7.765 -0.017 RESID 19 (L): N 117.129 117.129 118.612 -1.483 RESID 19 (L): HA 3.629 3.629 3.917 -0.288 RESID 19 (L): CA 57.795 57.795 57.103 0.692 RESID 19 (L): CB 41.611 41.611 42.372 -0.761 RESID 19 (L): H 8.109 8.109 8.216 -0.107 RESID 20 (L): N 119.459 119.459 120.642 -1.183 RESID 20 (L): HA 4.002 4.002 3.996 0.006 RESID 20 (L): CA 58.003 58.003 57.932 0.071 RESID 20 (L): CB 41.958 41.958 41.954 0.004 RESID 20 (L): H 7.948 7.948 7.393 0.555 RESID 21 (E): N 118.593 118.593 116.625 1.968 RESID 21 (E): HA 4.086 4.086 4.143 -0.057 RESID 21 (E): CA 58.430 58.430 58.247 0.183 RESID 21 (E): CB 29.672 29.672 29.230 0.442 RESID 21 (E): H 7.564 7.564 8.174 -0.610 RESID 22 (L): N 122.405 122.405 119.899 2.506 RESID 22 (L): HA 3.516 3.516 3.989 -0.473 RESID 22 (L): CA 58.229 58.229 57.188 1.042 RESID 22 (L): CB 37.996 37.996 41.360 -3.364 RESID 22 (L): H 8.148 8.148 7.165 0.983 RESID 23 (E): N 118.202 118.202 118.541 -0.339 RESID 23 (E): HA 4.282 4.282 4.186 0.096 RESID 23 (E): CA 58.816 58.816 59.028 -0.212 RESID 23 (E): CB 28.954 28.954 29.071 -0.117 RESID 23 (E): H 7.853 7.853 7.848 0.005 RESID 24 (K): N 120.955 120.955 120.498 0.457 RESID 24 (K): HA 4.026 4.026 3.973 0.053 RESID 24 (K): CA 59.854 59.854 59.930 -0.076 RESID 24 (K): CB 32.290 32.290 32.237 0.053 RESID 24 (K): H 7.828 7.828 7.362 0.466 RESID 25 (E): N 120.791 120.791 119.162 1.629 RESID 25 (E): HA 4.259 4.259 4.186 0.073 RESID 25 (E): CA 58.720 58.720 59.144 -0.424 RESID 25 (E): CB 28.575 28.575 29.622 -1.047 RESID 25 (E): H 8.153 8.153 7.885 0.268 RESID 26 (F): N 115.094 115.094 120.866 -5.772 RESID 26 (F): HA 4.492 4.492 4.549 -0.057 RESID 26 (F): CA 56.446 56.446 59.366 -2.920 RESID 26 (F): CB 41.822 41.822 38.907 2.915 RESID 26 (F): H 7.404 7.404 7.752 -0.348 RESID 27 (H): N 115.592 115.592 117.489 -1.897 RESID 27 (H): HA 4.053 4.053 4.307 -0.254 RESID 27 (H): CA 58.490 58.490 58.973 -0.483 RESID 27 (H): CB 28.830 28.830 29.875 -1.045 RESID 27 (H): H 8.057 8.057 7.874 0.183 RESID 28 (C): N 116.364 116.364 116.801 -0.437 RESID 28 (C): HA 4.025 4.025 4.548 -0.523 RESID 28 (C): CA 58.623 58.623 59.931 -1.308 RESID 28 (C): CB 29.921 29.921 30.327 -0.406 RESID 28 (C): H 7.972 7.972 7.965 0.007 RESID 29 (K): N 122.054 122.054 121.347 0.707 RESID 29 (K): HA 4.300 4.300 4.216 0.084 RESID 29 (K): CA 56.241 56.241 58.268 -2.027 RESID 29 (K): CB 35.189 35.189 32.985 2.204 RESID 29 (K): H 8.521 8.521 8.258 0.263 RESID 30 (K): N 118.250 118.250 117.468 0.782 RESID 30 (K): HA 3.703 3.703 4.510 -0.807 RESID 30 (K): CA 55.817 55.817 56.558 -0.741 RESID 30 (K): CB 32.454 32.454 33.854 -1.400 RESID 30 (K): H 7.830 7.830 8.704 -0.874 RESID 31 (Y): N 112.854 112.854 119.680 -6.826 RESID 31 (Y): HA 4.480 4.480 5.051 -0.571 RESID 31 (Y): CA 56.372 56.372 57.237 -0.865 RESID 31 (Y): CB 41.159 41.159 41.084 0.075 RESID 31 (Y): H 7.294 7.294 7.813 -0.519 RESID 32 (L): N 122.615 122.615 121.893 0.722 RESID 32 (L): HA 4.710 4.710 4.764 -0.054 RESID 32 (L): CA 52.902 52.902 54.528 -1.625 RESID 32 (L): CB 44.626 44.626 44.656 -0.030 RESID 32 (L): H 8.426 8.426 8.501 -0.075 RESID 33 (S): N 119.224 119.224 118.263 0.961 RESID 33 (S): HA 4.583 4.583 4.482 0.101 RESID 33 (S): CA 56.483 56.483 57.984 -1.501 RESID 33 (S): CB 65.258 65.258 64.754 0.504 RESID 33 (S): H 9.322 9.322 9.202 0.120 RESID 34 (L): N 121.601 121.601 121.732 -0.131 RESID 34 (L): HA 3.977 3.977 4.115 -0.138 RESID 34 (L): CA 58.871 58.871 57.981 0.890 RESID 34 (L): CB 41.363 41.363 42.044 -0.681 RESID 34 (L): H 8.808 8.808 8.719 0.089 RESID 35 (T): N 113.816 113.816 114.398 -0.582 RESID 35 (T): HA 3.944 3.944 4.006 -0.062 RESID 35 (T): CA 65.721 65.721 67.030 -1.309 RESID 35 (T): CB 68.367 68.367 68.490 -0.123 RESID 35 (T): H 8.104 8.104 8.114 -0.010 RESID 36 (E): N 123.125 123.125 122.001 1.124 RESID 36 (E): HA 3.977 3.977 3.969 0.008 RESID 36 (E): CA 58.878 58.878 59.753 -0.875 RESID 36 (E): CB 30.407 30.407 29.410 0.997 RESID 36 (E): H 7.691 7.691 8.566 -0.875 RESID 37 (R): N 119.258 119.258 117.614 1.644 RESID 37 (R): HA 3.756 3.756 4.031 -0.275 RESID 37 (R): CA 60.021 60.021 58.854 1.167 RESID 37 (R): CB 30.855 30.855 29.692 1.163 RESID 37 (R): H 8.726 8.726 8.271 0.455 RESID 38 (S): N 113.573 113.573 117.188 -3.615 RESID 38 (S): HA 4.073 4.073 4.180 -0.107 RESID 38 (S): CA 61.865 61.865 61.794 0.071 RESID 38 (S): CB 62.685 62.685 63.083 -0.397 RESID 38 (S): H 8.039 8.039 7.891 0.148 RESID 39 (Q): N 121.912 121.912 120.911 1.001 RESID 39 (Q): HA 4.115 4.115 3.924 0.191 RESID 39 (Q): CA 59.085 59.085 59.017 0.068 RESID 39 (Q): CB 28.167 28.167 28.826 -0.659 RESID 39 (Q): H 8.033 8.033 8.098 -0.065 RESID 40 (I): N 121.716 121.716 119.907 1.809 RESID 40 (I): HA 3.879 3.879 3.665 0.214 RESID 40 (I): CA 64.361 64.361 64.695 -0.334 RESID 40 (I): CB 38.129 38.129 37.785 0.344 RESID 40 (I): H 8.205 8.205 8.060 0.145 RESID 41 (A): N 122.005 122.005 122.509 -0.504 RESID 41 (A): HA 3.663 3.663 3.916 -0.253 RESID 41 (A): CA 55.947 55.947 55.060 0.887 RESID 41 (A): CB 17.516 17.516 18.059 -0.543 RESID 41 (A): H 8.301 8.301 7.932 0.369 RESID 42 (H): N 114.193 114.193 116.540 -2.347 RESID 42 (H): HA 4.394 4.394 4.321 0.073 RESID 42 (H): CA 58.649 58.649 58.623 0.026 RESID 42 (H): CB 28.871 28.871 30.061 -1.190 RESID 42 (H): H 8.091 8.091 8.553 -0.462 RESID 43 (A): N 122.121 122.121 123.334 -1.213 RESID 43 (A): HA 4.066 4.066 4.158 -0.092 RESID 43 (A): CA 54.856 54.856 54.535 0.321 RESID 43 (A): CB 18.317 18.317 19.197 -0.880 RESID 43 (A): H 8.167 8.167 7.909 0.258 RESID 44 (L): N 114.117 114.117 116.405 -2.288 RESID 44 (L): HA 4.327 4.327 4.310 0.017 RESID 44 (L): CA 54.171 54.171 54.609 -0.438 RESID 44 (L): CB 42.472 42.472 41.028 1.444 RESID 44 (L): H 8.037 8.037 7.711 0.326 RESID 45 (K): N 117.081 117.081 117.069 0.012 RESID 45 (K): HA 3.948 3.948 3.867 0.081 RESID 45 (K): CA 57.214 57.214 56.817 0.397 RESID 45 (K): CB 28.359 28.359 30.086 -1.727 RESID 45 (K): H 7.806 7.806 7.865 -0.059 RESID 46 (L): N 119.781 119.781 118.500 1.281 RESID 46 (L): HA 4.779 4.779 4.396 0.383 RESID 46 (L): CA 52.375 52.375 54.816 -2.441 RESID 46 (L): CB 47.430 47.430 43.388 4.042 RESID 46 (L): H 8.393 8.393 7.938 0.455 RESID 47 (S): N 114.982 114.982 112.743 2.239 RESID 47 (S): HA 4.772 4.772 4.688 0.084 RESID 47 (S): CA 56.659 56.659 56.565 0.095 RESID 47 (S): CB 64.905 64.905 65.708 -0.803 RESID 47 (S): H 8.817 8.817 8.161 0.656 RESID 48 (E): N 122.917 122.917 123.775 -0.858 RESID 48 (E): HA 3.663 3.663 4.015 -0.352 RESID 48 (E): CA 61.142 61.142 60.016 1.126 RESID 48 (E): CB 28.993 28.993 29.371 -0.378 RESID 48 (E): H 9.232 9.232 9.030 0.202 RESID 49 (V): N 118.250 118.250 119.199 -0.949 RESID 49 (V): HA 3.770 3.770 3.737 0.033 RESID 49 (V): CA 65.693 65.693 66.086 -0.393 RESID 49 (V): CB 31.820 31.820 31.448 0.372 RESID 49 (V): H 8.015 8.015 8.173 -0.158 RESID 50 (Q): HA 4.155 4.155 4.142 0.013 RESID 50 (Q): CA 59.241 59.241 59.153 0.088 RESID 50 (Q): CB 29.517 29.517 28.458 1.059 RESID 50 (Q): H 7.714 7.714 7.732 -0.018 RESID 51 (V): N 119.155 119.155 119.841 -0.686 RESID 51 (V): HA 3.693 3.693 3.765 -0.072 RESID 51 (V): CA 67.404 67.404 66.451 0.953 RESID 51 (V): CB 32.193 32.193 31.104 1.089 RESID 51 (V): H 7.705 7.705 8.056 -0.351 RESID 52 (K): N 121.165 121.165 121.426 -0.261 RESID 52 (K): HA 4.273 4.273 4.031 0.242 RESID 52 (K): CA 59.846 59.846 60.281 -0.435 RESID 52 (K): CB 33.195 33.195 32.458 0.737 RESID 52 (K): H 8.545 8.545 8.145 0.400 RESID 53 (I): N 120.436 120.436 118.938 1.498 RESID 53 (I): HA 3.829 3.829 3.745 0.084 RESID 53 (I): CA 64.231 64.231 65.017 -0.786 RESID 53 (I): CB 37.978 37.978 37.790 0.188 RESID 53 (I): H 8.733 8.733 8.495 0.238 RESID 54 (W): N 122.076 122.076 121.680 0.396 RESID 54 (W): HA 4.014 4.014 4.136 -0.122 RESID 54 (W): CA 63.402 63.402 61.858 1.544 RESID 54 (W): CB 28.857 28.857 29.685 -0.828 RESID 54 (W): H 8.522 8.522 7.855 0.667 RESID 55 (F): N 119.314 119.314 117.754 1.560 RESID 55 (F): HA 3.718 3.718 4.011 -0.293 RESID 55 (F): CA 63.373 63.373 62.221 1.152 RESID 55 (F): CB 39.325 39.325 38.719 0.606 RESID 55 (F): H 9.087 9.087 8.791 0.296 RESID 56 (Q): N 119.067 119.067 118.482 0.585 RESID 56 (Q): HA 3.995 3.995 3.811 0.184 RESID 56 (Q): CA 59.478 59.478 59.708 -0.230 RESID 56 (Q): CB 28.528 28.528 28.316 0.212 RESID 56 (Q): H 8.148 8.148 8.519 -0.371 RESID 57 (N): N 119.662 119.662 117.951 1.711 RESID 57 (N): HA 4.354 4.354 4.336 0.018 RESID 57 (N): CA 55.317 55.317 56.192 -0.875 RESID 57 (N): CB 37.725 37.725 38.404 -0.680 RESID 57 (N): H 8.396 8.396 8.134 0.262 RESID 58 (R): N 124.411 124.411 120.064 4.347 RESID 58 (R): HA 3.508 3.508 3.606 -0.098 RESID 58 (R): CA 56.145 56.145 58.166 -2.021 RESID 58 (R): CB 27.957 27.957 28.921 -0.964 RESID 58 (R): H 8.454 8.454 7.835 0.619 RESID 59 (R): HA 4.354 4.354 4.235 0.119 RESID 59 (R): CA 60.459 60.459 59.300 1.159 RESID 59 (R): CB 32.018 32.018 30.114 1.904 RESID 60 (A): N 121.683 121.683 122.121 -0.438 RESID 60 (A): HA 4.195 4.195 4.204 -0.009 RESID 60 (A): CA 54.946 54.946 54.753 0.193 RESID 60 (A): CB 17.671 17.671 18.205 -0.534 RESID 60 (A): H 7.524 7.524 7.222 0.302 RESID 61 (K): N 118.243 118.243 119.954 -1.711 RESID 61 (K): HA 4.026 4.026 3.985 0.041 RESID 61 (K): CA 58.604 58.604 59.109 -0.505 RESID 61 (K): CB 32.727 32.727 32.400 0.327 RESID 61 (K): H 7.352 7.352 7.430 -0.078 RESID 62 (W): N 121.102 121.102 121.367 -0.265 RESID 62 (W): HA 4.643 4.643 4.286 0.357 RESID 62 (W): CA 58.923 58.923 60.974 -2.051 RESID 62 (W): CB 29.586 29.586 29.363 0.223 RESID 62 (W): H 7.934 7.934 8.247 -0.313 RESID 63 (K): N 118.454 118.454 117.234 1.220 RESID 63 (K): HA 3.657 3.657 3.645 0.012 RESID 63 (K): CA 57.708 57.708 59.028 -1.320 RESID 63 (K): CB 32.673 32.673 31.862 0.811 RESID 63 (K): H 8.328 8.328 7.877 0.451 RESID 64 (R): N 119.371 119.371 116.235 3.136 RESID 64 (R): HA 4.094 4.094 4.215 -0.121 RESID 64 (R): CA 57.575 57.575 56.833 0.742 RESID 64 (R): CB 30.042 30.042 30.237 -0.195 RESID 64 (R): H 7.605 7.605 7.565 0.040 RESID 65 (I): N 120.717 120.717 119.467 1.250 RESID 65 (I): HA 3.994 3.994 3.913 0.081 RESID 65 (I): CA 62.122 62.122 64.329 -2.207 RESID 65 (I): CB 38.200 38.200 38.387 -0.187 RESID 65 (I): H 7.933 7.933 7.745 0.188 RESID 66 (K): N 123.684 123.684 118.969 4.715 RESID 66 (K): HA 4.140 4.140 4.001 0.139 RESID 66 (K): CA 56.691 56.691 58.030 -1.339 RESID 66 (K): CB 32.356 32.356 31.560 0.796 RESID 66 (K): H 8.180 8.180 8.014 0.166 RESID 67 (A): N 123.678 123.678 122.572 1.106 RESID 67 (A): HA 4.274 4.274 4.432 -0.158 RESID 67 (A): CA 52.548 52.548 50.601 1.947 RESID 67 (A): CB 19.080 19.080 17.254 1.826 RESID 67 (A): H 7.959 7.959 7.491 0.468 RESID 68 (G): N 107.345 107.345 113.047 -5.702 RESID 68 (G): CA 45.274 45.274 45.791 -0.517 RESID 68 (G): H 8.157 8.157 7.966 0.191 RESID 69 (N): N 118.854 118.854 118.751 0.103 RESID 69 (N): HA 4.757 4.757 4.763 -0.006 RESID 69 (N): CA 53.066 53.066 52.856 0.210 RESID 69 (N): CB 38.948 38.948 40.500 -1.552 RESID 69 (N): H 8.230 8.230 8.141 0.089 RESID 70 (V): N 119.499 119.499 124.689 -5.190 RESID 70 (V): HA 4.206 4.206 3.947 0.259 RESID 70 (V): CA 62.062 62.062 63.340 -1.278 RESID 70 (V): CB 32.804 32.804 32.204 0.600 RESID 70 (V): H 8.109 8.109 8.395 -0.286 N HA C CA CB H RESID 4 (G): -0.346 ----- ----- -0.089 ----- 0.002 RESID 5 (G): 1.132 ----- ----- 0.693 ----- 0.408 RESID 6 (K): 1.747 -0.739 ----- 1.332 0.393 0.003 RESID 7 (S): -2.204 -0.360 ----- 0.846 -2.467 0.080 RESID 8 (R): 4.567 0.343 ----- -1.029 0.438 -0.346 RESID 9 (R): 4.188 0.315 ----- -0.475 0.136 -0.149 RESID 10 (R): -1.195 0.150 ----- -1.597 0.953 -0.358 RESID 11 (R): 4.908 -0.037 ----- 0.673 -1.662 0.626 RESID 12 (T): -1.240 0.298 ----- -0.872 1.053 -0.124 RESID 13 (A): -1.790 0.704 ----- -1.812 1.587 -0.217 RESID 14 (F): 3.479 -0.037 ----- 0.455 -0.892 0.254 RESID 15 (T): 5.609 -0.489 ----- 1.224 -0.310 1.091 RESID 16 (S): 0.020 -0.203 ----- 0.337 -1.181 0.242 RESID 17 (E): -1.535 -0.045 ----- 0.576 -0.474 0.883 RESID 18 (Q): 0.288 -0.229 ----- 0.508 -0.888 -0.017 RESID 19 (L): -1.483 -0.288 ----- 0.692 -0.761 -0.107 RESID 20 (L): -1.183 0.006 ----- 0.071 0.004 0.555 RESID 21 (E): 1.968 -0.057 ----- 0.183 0.442 -0.610 RESID 22 (L): 2.506 -0.473 ----- 1.042 -3.364 0.983 RESID 23 (E): -0.339 0.096 ----- -0.212 -0.117 0.005 RESID 24 (K): 0.457 0.053 ----- -0.076 0.053 0.466 RESID 25 (E): 1.629 0.073 ----- -0.424 -1.047 0.268 RESID 26 (F): -5.772 -0.057 ----- -2.920 2.915 -0.348 RESID 27 (H): -1.897 -0.254 ----- -0.483 -1.045 0.183 RESID 28 (C): -0.437 -0.523 ----- -1.308 -0.406 0.007 RESID 29 (K): 0.707 0.084 ----- -2.027 2.204 0.263 RESID 30 (K): 0.782 -0.807 ----- -0.741 -1.400 -0.874 RESID 31 (Y): -6.826 -0.571 ----- -0.865 0.075 -0.519 RESID 32 (L): 0.722 -0.054 ----- -1.625 -0.030 -0.075 RESID 33 (S): 0.961 0.101 ----- -1.501 0.504 0.120 RESID 34 (L): -0.131 -0.138 ----- 0.890 -0.681 0.089 RESID 35 (T): -0.582 -0.062 ----- -1.309 -0.123 -0.010 RESID 36 (E): 1.124 0.008 ----- -0.875 0.997 -0.875 RESID 37 (R): 1.644 -0.275 ----- 1.167 1.163 0.455 RESID 38 (S): -3.615 -0.107 ----- 0.071 -0.397 0.148 RESID 39 (Q): 1.001 0.191 ----- 0.068 -0.659 -0.065 RESID 40 (I): 1.809 0.214 ----- -0.334 0.344 0.145 RESID 41 (A): -0.504 -0.253 ----- 0.887 -0.543 0.369 RESID 42 (H): -2.347 0.073 ----- 0.026 -1.190 -0.462 RESID 43 (A): -1.213 -0.092 ----- 0.321 -0.880 0.258 RESID 44 (L): -2.288 0.017 ----- -0.438 1.444 0.326 RESID 45 (K): 0.012 0.081 ----- 0.397 -1.727 -0.059 RESID 46 (L): 1.281 0.383 ----- -2.441 4.042 0.455 RESID 47 (S): 2.239 0.084 ----- 0.095 -0.803 0.656 RESID 48 (E): -0.858 -0.352 ----- 1.126 -0.378 0.202 RESID 49 (V): -0.949 0.033 ----- -0.393 0.372 -0.158 RESID 50 (Q): ----- 0.013 ----- 0.088 1.059 -0.018 RESID 51 (V): -0.686 -0.072 ----- 0.953 1.089 -0.351 RESID 52 (K): -0.261 0.242 ----- -0.435 0.737 0.400 RESID 53 (I): 1.498 0.084 ----- -0.786 0.188 0.238 RESID 54 (W): 0.396 -0.122 ----- 1.544 -0.828 0.667 RESID 55 (F): 1.560 -0.293 ----- 1.152 0.606 0.296 RESID 56 (Q): 0.585 0.184 ----- -0.230 0.212 -0.371 RESID 57 (N): 1.711 0.018 ----- -0.875 -0.680 0.262 RESID 58 (R): 4.347 -0.098 ----- -2.021 -0.964 0.619 RESID 59 (R): ----- 0.119 ----- 1.159 1.904 ----- RESID 60 (A): -0.438 -0.009 ----- 0.193 -0.534 0.302 RESID 61 (K): -1.711 0.041 ----- -0.505 0.327 -0.078 RESID 62 (W): -0.265 0.357 ----- -2.051 0.223 -0.313 RESID 63 (K): 1.220 0.012 ----- -1.320 0.811 0.451 RESID 64 (R): 3.136 -0.121 ----- 0.742 -0.195 0.040 RESID 65 (I): 1.250 0.081 ----- -2.207 -0.187 0.188 RESID 66 (K): 4.715 0.139 ----- -1.339 0.796 0.166 RESID 67 (A): 1.106 -0.158 ----- 1.947 1.826 0.468 RESID 68 (G): -5.702 ----- ----- -0.517 ----- 0.191 RESID 69 (N): 0.103 -0.006 ----- 0.210 -1.552 0.089 RESID 70 (V): -5.190 0.259 ----- -1.278 0.600 -0.286 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 65 Average Difference: -0.206 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 65 Average Difference: 0.036 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 68 Average Difference: 0.230 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 65 Average Difference: -0.010 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 66 Average Difference: -0.108 +/- 0.392 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.415 0.025 RESID 3 (P): CA 63.301 63.301 62.960 0.341 RESID 3 (P): CB 31.870 31.870 32.435 -0.565 RESID 4 (G): N 109.613 109.613 108.989 0.624 RESID 4 (G): CA 45.244 45.244 45.315 -0.071 RESID 4 (G): H 8.536 8.536 8.287 0.249 RESID 5 (G): N 108.797 108.797 108.160 0.637 RESID 5 (G): CA 45.252 45.252 45.307 -0.055 RESID 5 (G): H 8.298 8.298 7.556 0.742 RESID 6 (K): N 120.988 120.988 117.814 3.174 RESID 6 (K): HA 3.947 3.947 3.942 0.005 RESID 6 (K): CA 57.258 57.258 58.613 -1.355 RESID 6 (K): CB 32.910 32.910 31.749 1.161 RESID 6 (K): H 8.313 8.313 8.645 -0.332 RESID 7 (S): N 116.912 116.912 113.799 3.113 RESID 7 (S): HA 4.420 4.420 4.515 -0.095 RESID 7 (S): CA 58.338 58.338 58.414 -0.076 RESID 7 (S): CB 63.540 63.540 64.491 -0.951 RESID 7 (S): H 8.345 8.345 8.252 0.093 RESID 8 (R): N 123.496 123.496 118.227 5.269 RESID 8 (R): HA 4.339 4.339 3.981 0.358 RESID 8 (R): CA 56.038 56.038 57.614 -1.576 RESID 8 (R): CB 30.596 30.596 29.080 1.516 RESID 8 (R): H 8.410 8.410 7.784 0.626 RESID 9 (R): N 122.569 122.569 121.565 1.004 RESID 9 (R): HA 4.308 4.308 4.398 -0.090 RESID 9 (R): CA 55.979 55.979 56.072 -0.093 RESID 9 (R): CB 30.700 30.700 32.073 -1.373 RESID 9 (R): H 8.340 8.340 8.189 0.151 RESID 10 (R): N 123.464 123.464 119.938 3.526 RESID 10 (R): HA 4.328 4.328 4.096 0.232 RESID 10 (R): CA 55.926 55.926 57.502 -1.576 RESID 10 (R): CB 30.821 30.821 28.499 2.322 RESID 10 (R): H 8.457 8.457 8.569 -0.112 RESID 11 (R): N 123.477 123.477 118.339 5.138 RESID 11 (R): HA 4.389 4.389 4.533 -0.144 RESID 11 (R): CA 55.969 55.969 55.661 0.308 RESID 11 (R): CB 30.839 30.839 31.557 -0.718 RESID 11 (R): H 8.540 8.540 8.680 -0.140 RESID 12 (T): N 116.338 116.338 112.889 3.449 RESID 12 (T): HA 4.289 4.289 4.603 -0.314 RESID 12 (T): CA 61.393 61.393 61.300 0.093 RESID 12 (T): CB 69.660 69.660 70.079 -0.419 RESID 12 (T): H 8.249 8.249 7.436 0.813 RESID 13 (A): N 127.182 127.182 122.812 4.370 RESID 13 (A): HA 4.305 4.305 4.133 0.172 RESID 13 (A): CA 52.024 52.024 53.747 -1.723 RESID 13 (A): CB 19.654 19.654 19.099 0.555 RESID 13 (A): H 8.275 8.275 8.447 -0.172 RESID 14 (F): N 118.661 118.661 113.864 4.797 RESID 14 (F): HA 4.963 4.963 5.138 -0.175 RESID 14 (F): CA 56.258 56.258 55.587 0.671 RESID 14 (F): CB 40.719 40.719 41.736 -1.017 RESID 14 (F): H 8.060 8.060 7.597 0.463 RESID 15 (T): N 113.672 113.672 113.810 -0.138 RESID 15 (T): HA 4.522 4.522 4.703 -0.181 RESID 15 (T): CA 60.272 60.272 60.301 -0.029 RESID 15 (T): CB 70.919 70.919 70.814 0.104 RESID 15 (T): H 9.139 9.139 8.750 0.389 RESID 16 (S): N 116.722 116.722 115.660 1.062 RESID 16 (S): HA 3.934 3.934 4.159 -0.225 RESID 16 (S): CA 62.071 62.071 61.825 0.246 RESID 16 (S): CB 61.814 61.814 63.114 -1.300 RESID 16 (S): H 9.094 9.094 8.681 0.413 RESID 17 (E): N 120.784 120.784 122.687 -1.903 RESID 17 (E): HA 4.022 4.022 3.995 0.027 RESID 17 (E): CA 60.127 60.127 59.052 1.075 RESID 17 (E): CB 29.108 29.108 29.469 -0.361 RESID 17 (E): H 8.673 8.673 7.787 0.886 RESID 18 (Q): N 118.707 118.707 119.193 -0.486 RESID 18 (Q): HA 3.809 3.809 3.978 -0.169 RESID 18 (Q): CA 58.961 58.961 58.907 0.054 RESID 18 (Q): CB 27.980 27.980 28.851 -0.871 RESID 18 (Q): H 7.748 7.748 7.682 0.066 RESID 19 (L): N 117.129 117.129 117.137 -0.008 RESID 19 (L): HA 3.629 3.629 3.743 -0.114 RESID 19 (L): CA 57.795 57.795 56.757 1.038 RESID 19 (L): CB 41.611 41.611 41.856 -0.245 RESID 19 (L): H 8.109 8.109 7.993 0.116 RESID 20 (L): N 119.459 119.459 118.476 0.983 RESID 20 (L): HA 4.002 4.002 4.284 -0.282 RESID 20 (L): CA 58.003 58.003 56.631 1.372 RESID 20 (L): CB 41.958 41.958 42.755 -0.797 RESID 20 (L): H 7.948 7.948 7.313 0.635 RESID 21 (E): N 118.593 118.593 120.060 -1.467 RESID 21 (E): HA 4.086 4.086 4.082 0.004 RESID 21 (E): CA 58.430 58.430 59.152 -0.722 RESID 21 (E): CB 29.672 29.672 29.520 0.152 RESID 21 (E): H 7.564 7.564 8.026 -0.462 RESID 22 (L): N 122.405 122.405 118.819 3.586 RESID 22 (L): HA 3.516 3.516 3.938 -0.422 RESID 22 (L): CA 58.229 58.229 58.143 0.086 RESID 22 (L): CB 37.996 37.996 40.959 -2.963 RESID 22 (L): H 8.148 8.148 7.679 0.469 RESID 23 (E): N 118.202 118.202 116.515 1.687 RESID 23 (E): HA 4.282 4.282 4.303 -0.021 RESID 23 (E): CA 58.816 58.816 58.326 0.490 RESID 23 (E): CB 28.954 28.954 29.094 -0.140 RESID 23 (E): H 7.853 7.853 8.185 -0.332 RESID 24 (K): N 120.955 120.955 121.579 -0.624 RESID 24 (K): HA 4.026 4.026 4.076 -0.050 RESID 24 (K): CA 59.854 59.854 59.840 0.014 RESID 24 (K): CB 32.290 32.290 32.269 0.021 RESID 24 (K): H 7.828 7.828 7.405 0.423 RESID 25 (E): N 120.791 120.791 119.488 1.303 RESID 25 (E): HA 4.259 4.259 4.230 0.029 RESID 25 (E): CA 58.720 58.720 58.976 -0.256 RESID 25 (E): CB 28.575 28.575 29.508 -0.933 RESID 25 (E): H 8.153 8.153 7.879 0.274 RESID 26 (F): N 115.094 115.094 119.540 -4.446 RESID 26 (F): HA 4.492 4.492 4.814 -0.322 RESID 26 (F): CA 56.446 56.446 59.730 -3.284 RESID 26 (F): CB 41.822 41.822 38.893 2.929 RESID 26 (F): H 7.404 7.404 7.661 -0.257 RESID 27 (H): N 115.592 115.592 117.756 -2.164 RESID 27 (H): HA 4.053 4.053 4.148 -0.095 RESID 27 (H): CA 58.490 58.490 58.959 -0.469 RESID 27 (H): CB 28.830 28.830 30.109 -1.279 RESID 27 (H): H 8.057 8.057 7.739 0.318 RESID 28 (C): N 116.364 116.364 116.609 -0.245 RESID 28 (C): HA 4.025 4.025 4.332 -0.307 RESID 28 (C): CA 58.623 58.623 59.378 -0.755 RESID 28 (C): CB 29.921 29.921 28.671 1.250 RESID 28 (C): H 7.972 7.972 7.711 0.261 RESID 29 (K): N 122.054 122.054 120.715 1.339 RESID 29 (K): HA 4.300 4.300 4.339 -0.039 RESID 29 (K): CA 56.241 56.241 54.430 1.811 RESID 29 (K): CB 35.189 35.189 32.353 2.836 RESID 29 (K): H 8.521 8.521 8.053 0.468 RESID 30 (K): N 118.250 118.250 122.636 -4.386 RESID 30 (K): HA 3.703 3.703 3.767 -0.064 RESID 30 (K): CA 55.817 55.817 58.396 -2.579 RESID 30 (K): CB 32.454 32.454 32.468 -0.014 RESID 30 (K): H 7.830 7.830 8.638 -0.808 RESID 31 (Y): N 112.854 112.854 114.039 -1.185 RESID 31 (Y): HA 4.480 4.480 4.764 -0.284 RESID 31 (Y): CA 56.372 56.372 55.909 0.463 RESID 31 (Y): CB 41.159 41.159 39.813 1.346 RESID 31 (Y): H 7.294 7.294 7.071 0.223 RESID 32 (L): N 122.615 122.615 124.582 -1.967 RESID 32 (L): HA 4.710 4.710 4.515 0.195 RESID 32 (L): CA 52.902 52.902 53.564 -0.662 RESID 32 (L): CB 44.626 44.626 43.422 1.204 RESID 32 (L): H 8.426 8.426 8.318 0.108 RESID 33 (S): N 119.224 119.224 117.908 1.316 RESID 33 (S): HA 4.583 4.583 4.414 0.169 RESID 33 (S): CA 56.483 56.483 58.520 -2.037 RESID 33 (S): CB 65.258 65.258 64.121 1.137 RESID 33 (S): H 9.322 9.322 8.670 0.652 RESID 34 (L): N 121.601 121.601 123.037 -1.436 RESID 34 (L): HA 3.977 3.977 4.056 -0.079 RESID 34 (L): CA 58.871 58.871 57.941 0.930 RESID 34 (L): CB 41.363 41.363 41.931 -0.568 RESID 34 (L): H 8.808 8.808 8.581 0.227 RESID 35 (T): N 113.816 113.816 114.059 -0.243 RESID 35 (T): HA 3.944 3.944 4.014 -0.070 RESID 35 (T): CA 65.721 65.721 66.126 -0.405 RESID 35 (T): CB 68.367 68.367 68.588 -0.221 RESID 35 (T): H 8.104 8.104 8.263 -0.159 RESID 36 (E): N 123.125 123.125 120.645 2.480 RESID 36 (E): HA 3.977 3.977 4.068 -0.091 RESID 36 (E): CA 58.878 58.878 59.633 -0.755 RESID 36 (E): CB 30.407 30.407 29.294 1.113 RESID 36 (E): H 7.691 7.691 8.510 -0.819 RESID 37 (R): N 119.258 119.258 119.170 0.088 RESID 37 (R): HA 3.756 3.756 4.027 -0.271 RESID 37 (R): CA 60.021 60.021 58.633 1.389 RESID 37 (R): CB 30.855 30.855 30.213 0.641 RESID 37 (R): H 8.726 8.726 8.527 0.199 RESID 38 (S): N 113.573 113.573 114.710 -1.137 RESID 38 (S): HA 4.073 4.073 4.276 -0.203 RESID 38 (S): CA 61.865 61.865 61.140 0.725 RESID 38 (S): CB 62.685 62.685 63.147 -0.461 RESID 38 (S): H 8.039 8.039 7.869 0.170 RESID 39 (Q): N 121.912 121.912 120.905 1.007 RESID 39 (Q): HA 4.115 4.115 4.088 0.027 RESID 39 (Q): CA 59.085 59.085 59.063 0.022 RESID 39 (Q): CB 28.167 28.167 28.841 -0.674 RESID 39 (Q): H 8.033 8.033 7.898 0.135 RESID 40 (I): N 121.716 121.716 119.229 2.487 RESID 40 (I): HA 3.879 3.879 3.667 0.212 RESID 40 (I): CA 64.361 64.361 65.279 -0.918 RESID 40 (I): CB 38.129 38.129 37.681 0.448 RESID 40 (I): H 8.205 8.205 8.057 0.148 RESID 41 (A): N 122.005 122.005 121.345 0.660 RESID 41 (A): HA 3.663 3.663 3.901 -0.238 RESID 41 (A): CA 55.947 55.947 54.974 0.973 RESID 41 (A): CB 17.516 17.516 18.019 -0.503 RESID 41 (A): H 8.301 8.301 8.079 0.222 RESID 42 (H): N 114.193 114.193 116.909 -2.716 RESID 42 (H): HA 4.394 4.394 4.272 0.122 RESID 42 (H): CA 58.649 58.649 59.887 -1.238 RESID 42 (H): CB 28.871 28.871 29.767 -0.896 RESID 42 (H): H 8.091 8.091 8.117 -0.026 RESID 43 (A): N 122.121 122.121 122.309 -0.188 RESID 43 (A): HA 4.066 4.066 4.170 -0.104 RESID 43 (A): CA 54.856 54.856 54.480 0.376 RESID 43 (A): CB 18.317 18.317 18.900 -0.583 RESID 43 (A): H 8.167 8.167 7.691 0.476 RESID 44 (L): N 114.117 114.117 117.250 -3.133 RESID 44 (L): HA 4.327 4.327 4.373 -0.046 RESID 44 (L): CA 54.171 54.171 54.553 -0.382 RESID 44 (L): CB 42.472 42.472 40.966 1.506 RESID 44 (L): H 8.037 8.037 7.683 0.354 RESID 45 (K): N 117.081 117.081 115.477 1.604 RESID 45 (K): HA 3.948 3.948 3.925 0.023 RESID 45 (K): CA 57.214 57.214 56.983 0.231 RESID 45 (K): CB 28.359 28.359 30.678 -2.319 RESID 45 (K): H 7.806 7.806 7.501 0.305 RESID 46 (L): N 119.781 119.781 119.059 0.722 RESID 46 (L): HA 4.779 4.779 4.470 0.309 RESID 46 (L): CA 52.375 52.375 54.284 -1.909 RESID 46 (L): CB 47.430 47.430 43.883 3.547 RESID 46 (L): H 8.393 8.393 8.054 0.339 RESID 47 (S): N 114.982 114.982 113.127 1.855 RESID 47 (S): HA 4.772 4.772 4.675 0.097 RESID 47 (S): CA 56.659 56.659 56.734 -0.075 RESID 47 (S): CB 64.905 64.905 65.757 -0.852 RESID 47 (S): H 8.817 8.817 8.136 0.681 RESID 48 (E): N 122.917 122.917 121.639 1.278 RESID 48 (E): HA 3.663 3.663 4.190 -0.527 RESID 48 (E): CA 61.142 61.142 59.524 1.618 RESID 48 (E): CB 28.993 28.993 29.668 -0.675 RESID 48 (E): H 9.232 9.232 8.861 0.371 RESID 49 (V): N 118.250 118.250 120.414 -2.164 RESID 49 (V): HA 3.770 3.770 3.760 0.010 RESID 49 (V): CA 65.693 65.693 66.493 -0.800 RESID 49 (V): CB 31.820 31.820 31.411 0.409 RESID 49 (V): H 8.015 8.015 7.947 0.068 RESID 50 (Q): HA 4.155 4.155 4.279 -0.124 RESID 50 (Q): CA 59.241 59.241 58.815 0.426 RESID 50 (Q): CB 29.517 29.517 27.834 1.683 RESID 50 (Q): H 7.714 7.714 7.813 -0.099 RESID 51 (V): N 119.155 119.155 116.865 2.290 RESID 51 (V): HA 3.693 3.693 4.233 -0.540 RESID 51 (V): CA 67.404 67.404 64.502 2.902 RESID 51 (V): CB 32.193 32.193 30.960 1.233 RESID 51 (V): H 7.705 7.705 8.125 -0.420 RESID 52 (K): N 121.165 121.165 122.169 -1.004 RESID 52 (K): HA 4.273 4.273 4.210 0.063 RESID 52 (K): CA 59.846 59.846 59.416 0.430 RESID 52 (K): CB 33.195 33.195 32.777 0.418 RESID 52 (K): H 8.545 8.545 7.365 1.180 RESID 53 (I): N 120.436 120.436 119.868 0.568 RESID 53 (I): HA 3.829 3.829 3.712 0.117 RESID 53 (I): CA 64.231 64.231 65.260 -1.029 RESID 53 (I): CB 37.978 37.978 37.979 -0.001 RESID 53 (I): H 8.733 8.733 8.519 0.214 RESID 54 (W): N 122.076 122.076 120.716 1.360 RESID 54 (W): HA 4.014 4.014 4.159 -0.145 RESID 54 (W): CA 63.402 63.402 62.138 1.264 RESID 54 (W): CB 28.857 28.857 29.391 -0.534 RESID 54 (W): H 8.522 8.522 8.319 0.203 RESID 55 (F): N 119.314 119.314 118.144 1.170 RESID 55 (F): HA 3.718 3.718 3.632 0.086 RESID 55 (F): CA 63.373 63.373 62.214 1.159 RESID 55 (F): CB 39.325 39.325 38.799 0.526 RESID 55 (F): H 9.087 9.087 7.955 1.132 RESID 56 (Q): N 119.067 119.067 118.390 0.677 RESID 56 (Q): HA 3.995 3.995 3.904 0.091 RESID 56 (Q): CA 59.478 59.478 59.545 -0.067 RESID 56 (Q): CB 28.528 28.528 28.200 0.328 RESID 56 (Q): H 8.148 8.148 8.789 -0.641 RESID 57 (N): N 119.662 119.662 118.374 1.288 RESID 57 (N): HA 4.354 4.354 4.393 -0.039 RESID 57 (N): CA 55.317 55.317 55.906 -0.588 RESID 57 (N): CB 37.725 37.725 38.048 -0.323 RESID 57 (N): H 8.396 8.396 7.746 0.650 RESID 58 (R): N 124.411 124.411 120.061 4.350 RESID 58 (R): HA 3.508 3.508 3.550 -0.042 RESID 58 (R): CA 56.145 56.145 58.716 -2.571 RESID 58 (R): CB 27.957 27.957 28.826 -0.869 RESID 58 (R): H 8.454 8.454 7.681 0.773 RESID 59 (R): HA 4.354 4.354 4.281 0.073 RESID 59 (R): CA 60.459 60.459 59.323 1.136 RESID 59 (R): CB 32.018 32.018 30.100 1.918 RESID 60 (A): N 121.683 121.683 122.111 -0.428 RESID 60 (A): HA 4.195 4.195 4.075 0.120 RESID 60 (A): CA 54.946 54.946 55.217 -0.271 RESID 60 (A): CB 17.671 17.671 18.038 -0.367 RESID 60 (A): H 7.524 7.524 8.072 -0.548 RESID 61 (K): N 118.243 118.243 118.649 -0.406 RESID 61 (K): HA 4.026 4.026 3.998 0.028 RESID 61 (K): CA 58.604 58.604 59.105 -0.501 RESID 61 (K): CB 32.727 32.727 32.435 0.292 RESID 61 (K): H 7.352 7.352 7.513 -0.161 RESID 62 (W): N 121.102 121.102 121.781 -0.679 RESID 62 (W): HA 4.643 4.643 4.290 0.353 RESID 62 (W): CA 58.923 58.923 61.075 -2.152 RESID 62 (W): CB 29.586 29.586 29.506 0.080 RESID 62 (W): H 7.934 7.934 8.246 -0.312 RESID 63 (K): N 118.454 118.454 117.751 0.703 RESID 63 (K): HA 3.657 3.657 3.577 0.080 RESID 63 (K): CA 57.708 57.708 58.874 -1.167 RESID 63 (K): CB 32.673 32.673 31.621 1.052 RESID 63 (K): H 8.328 8.328 8.210 0.118 RESID 64 (R): N 119.371 119.371 116.238 3.133 RESID 64 (R): HA 4.094 4.094 4.091 0.003 RESID 64 (R): CA 57.575 57.575 57.421 0.154 RESID 64 (R): CB 30.042 30.042 30.128 -0.086 RESID 64 (R): H 7.605 7.605 7.559 0.046 RESID 65 (I): N 120.717 120.717 119.007 1.710 RESID 65 (I): HA 3.994 3.994 3.919 0.075 RESID 65 (I): CA 62.122 62.122 62.534 -0.412 RESID 65 (I): CB 38.200 38.200 38.651 -0.451 RESID 65 (I): H 7.933 7.933 7.271 0.662 RESID 66 (K): N 123.684 123.684 120.258 3.426 RESID 66 (K): HA 4.140 4.140 3.981 0.159 RESID 66 (K): CA 56.691 56.691 57.381 -0.690 RESID 66 (K): CB 32.356 32.356 31.380 0.976 RESID 66 (K): H 8.180 8.180 7.694 0.486 RESID 67 (A): N 123.678 123.678 130.052 -6.374 RESID 67 (A): HA 4.274 4.274 3.881 0.393 RESID 67 (A): CA 52.548 52.548 52.952 -0.404 RESID 67 (A): CB 19.080 19.080 17.617 1.463 RESID 67 (A): H 7.959 7.959 8.807 -0.848 RESID 68 (G): N 107.345 107.345 108.709 -1.364 RESID 68 (G): CA 45.274 45.274 44.448 0.826 RESID 68 (G): H 8.157 8.157 8.330 -0.173 RESID 69 (N): N 118.854 118.854 122.740 -3.886 RESID 69 (N): HA 4.757 4.757 4.320 0.437 RESID 69 (N): CA 53.066 53.066 54.328 -1.262 RESID 69 (N): CB 38.948 38.948 38.430 0.518 RESID 69 (N): H 8.230 8.230 8.852 -0.622 RESID 70 (V): N 119.499 119.499 116.563 2.936 RESID 70 (V): HA 4.206 4.206 3.785 0.421 RESID 70 (V): CA 62.062 62.062 63.453 -1.391 RESID 70 (V): CB 32.804 32.804 31.025 1.779 RESID 70 (V): H 8.109 8.109 8.155 -0.046 N HA C CA CB H RESID 4 (G): 0.624 ----- ----- -0.071 ----- 0.249 RESID 5 (G): 0.637 ----- ----- -0.055 ----- 0.742 RESID 6 (K): 3.174 0.005 ----- -1.355 1.161 -0.332 RESID 7 (S): 3.113 -0.095 ----- -0.076 -0.951 0.093 RESID 8 (R): 5.269 0.358 ----- -1.576 1.516 0.626 RESID 9 (R): 1.004 -0.090 ----- -0.093 -1.373 0.151 RESID 10 (R): 3.526 0.232 ----- -1.576 2.322 -0.112 RESID 11 (R): 5.138 -0.144 ----- 0.308 -0.718 -0.140 RESID 12 (T): 3.449 -0.314 ----- 0.093 -0.419 0.813 RESID 13 (A): 4.370 0.172 ----- -1.723 0.555 -0.172 RESID 14 (F): 4.797 -0.175 ----- 0.671 -1.017 0.463 RESID 15 (T): -0.138 -0.181 ----- -0.029 0.104 0.389 RESID 16 (S): 1.062 -0.225 ----- 0.246 -1.300 0.413 RESID 17 (E): -1.903 0.027 ----- 1.075 -0.361 0.886 RESID 18 (Q): -0.486 -0.169 ----- 0.054 -0.871 0.066 RESID 19 (L): -0.008 -0.114 ----- 1.038 -0.245 0.116 RESID 20 (L): 0.983 -0.282 ----- 1.372 -0.797 0.635 RESID 21 (E): -1.467 0.004 ----- -0.722 0.152 -0.462 RESID 22 (L): 3.586 -0.422 ----- 0.086 -2.963 0.469 RESID 23 (E): 1.687 -0.021 ----- 0.490 -0.140 -0.332 RESID 24 (K): -0.624 -0.050 ----- 0.014 0.021 0.423 RESID 25 (E): 1.303 0.029 ----- -0.256 -0.933 0.274 RESID 26 (F): -4.446 -0.322 ----- -3.284 2.929 -0.257 RESID 27 (H): -2.164 -0.095 ----- -0.469 -1.279 0.318 RESID 28 (C): -0.245 -0.307 ----- -0.755 1.250 0.261 RESID 29 (K): 1.339 -0.039 ----- 1.811 2.836 0.468 RESID 30 (K): -4.386 -0.064 ----- -2.579 -0.014 -0.808 RESID 31 (Y): -1.185 -0.284 ----- 0.463 1.346 0.223 RESID 32 (L): -1.967 0.195 ----- -0.662 1.204 0.108 RESID 33 (S): 1.316 0.169 ----- -2.037 1.137 0.652 RESID 34 (L): -1.436 -0.079 ----- 0.930 -0.568 0.227 RESID 35 (T): -0.243 -0.070 ----- -0.405 -0.221 -0.159 RESID 36 (E): 2.480 -0.091 ----- -0.755 1.113 -0.819 RESID 37 (R): 0.088 -0.271 ----- 1.389 0.641 0.199 RESID 38 (S): -1.137 -0.203 ----- 0.725 -0.461 0.170 RESID 39 (Q): 1.007 0.027 ----- 0.022 -0.674 0.135 RESID 40 (I): 2.487 0.212 ----- -0.918 0.448 0.148 RESID 41 (A): 0.660 -0.238 ----- 0.973 -0.503 0.222 RESID 42 (H): -2.716 0.122 ----- -1.238 -0.896 -0.026 RESID 43 (A): -0.188 -0.104 ----- 0.376 -0.583 0.476 RESID 44 (L): -3.133 -0.046 ----- -0.382 1.506 0.354 RESID 45 (K): 1.604 0.023 ----- 0.231 -2.319 0.305 RESID 46 (L): 0.722 0.309 ----- -1.909 3.547 0.339 RESID 47 (S): 1.855 0.097 ----- -0.075 -0.852 0.681 RESID 48 (E): 1.278 -0.527 ----- 1.618 -0.675 0.371 RESID 49 (V): -2.164 0.010 ----- -0.800 0.409 0.068 RESID 50 (Q): ----- -0.124 ----- 0.426 1.683 -0.099 RESID 51 (V): 2.290 -0.540 ----- 2.902 1.233 -0.420 RESID 52 (K): -1.004 0.063 ----- 0.430 0.418 1.180 RESID 53 (I): 0.568 0.117 ----- -1.029 -0.001 0.214 RESID 54 (W): 1.360 -0.145 ----- 1.264 -0.534 0.203 RESID 55 (F): 1.170 0.086 ----- 1.159 0.526 1.132 RESID 56 (Q): 0.677 0.091 ----- -0.067 0.328 -0.641 RESID 57 (N): 1.288 -0.039 ----- -0.588 -0.323 0.650 RESID 58 (R): 4.350 -0.042 ----- -2.571 -0.869 0.773 RESID 59 (R): ----- 0.073 ----- 1.136 1.918 ----- RESID 60 (A): -0.428 0.120 ----- -0.271 -0.367 -0.548 RESID 61 (K): -0.406 0.028 ----- -0.501 0.292 -0.161 RESID 62 (W): -0.679 0.353 ----- -2.152 0.080 -0.312 RESID 63 (K): 0.703 0.080 ----- -1.167 1.052 0.118 RESID 64 (R): 3.133 0.003 ----- 0.154 -0.086 0.046 RESID 65 (I): 1.710 0.075 ----- -0.412 -0.451 0.662 RESID 66 (K): 3.426 0.159 ----- -0.690 0.976 0.486 RESID 67 (A): -6.374 0.393 ----- -0.404 1.463 -0.848 RESID 68 (G): -1.364 ----- ----- 0.826 ----- -0.173 RESID 69 (N): -3.886 0.437 ----- -1.262 0.518 -0.622 RESID 70 (V): 2.936 0.421 ----- -1.391 1.779 -0.046 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 65 Average Difference: -0.584 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 65 Average Difference: 0.022 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 68 Average Difference: 0.201 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 65 Average Difference: -0.187 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 66 Average Difference: -0.159 +/- 0.448 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.627 -0.187 RESID 3 (P): CA 63.301 63.301 62.641 0.660 RESID 3 (P): CB 31.870 31.870 32.472 -0.602 RESID 4 (G): N 109.613 109.613 105.087 4.526 RESID 4 (G): CA 45.244 45.244 45.312 -0.069 RESID 4 (G): H 8.536 8.536 8.280 0.256 RESID 5 (G): N 108.797 108.797 109.898 -1.101 RESID 5 (G): CA 45.252 45.252 45.059 0.192 RESID 5 (G): H 8.298 8.298 8.188 0.110 RESID 6 (K): N 120.988 120.988 124.069 -3.081 RESID 6 (K): HA 3.947 3.947 4.424 -0.477 RESID 6 (K): CA 57.258 57.258 55.629 1.629 RESID 6 (K): CB 32.910 32.910 34.629 -1.718 RESID 6 (K): H 8.313 8.313 7.916 0.397 RESID 7 (S): N 116.912 116.912 119.267 -2.355 RESID 7 (S): HA 4.420 4.420 4.500 -0.080 RESID 7 (S): CA 58.338 58.338 59.000 -0.662 RESID 7 (S): CB 63.540 63.540 63.434 0.106 RESID 7 (S): H 8.345 8.345 8.638 -0.293 RESID 8 (R): N 123.496 123.496 122.108 1.388 RESID 8 (R): HA 4.339 4.339 4.491 -0.152 RESID 8 (R): CA 56.038 56.038 56.186 -0.148 RESID 8 (R): CB 30.596 30.596 32.665 -2.069 RESID 8 (R): H 8.410 8.410 8.398 0.012 RESID 9 (R): N 122.569 122.569 118.140 4.429 RESID 9 (R): HA 4.308 4.308 4.864 -0.556 RESID 9 (R): CA 55.979 55.979 54.621 1.357 RESID 9 (R): CB 30.700 30.700 32.708 -2.008 RESID 9 (R): H 8.340 8.340 8.608 -0.268 RESID 10 (R): N 123.464 123.464 122.680 0.784 RESID 10 (R): HA 4.328 4.328 4.113 0.215 RESID 10 (R): CA 55.926 55.926 57.431 -1.505 RESID 10 (R): CB 30.821 30.821 28.647 2.174 RESID 10 (R): H 8.457 8.457 8.678 -0.221 RESID 11 (R): N 123.477 123.477 123.586 -0.109 RESID 11 (R): HA 4.389 4.389 4.433 -0.044 RESID 11 (R): CA 55.969 55.969 56.174 -0.205 RESID 11 (R): CB 30.839 30.839 31.684 -0.845 RESID 11 (R): H 8.540 8.540 8.647 -0.107 RESID 12 (T): N 116.338 116.338 114.669 1.669 RESID 12 (T): HA 4.289 4.289 4.710 -0.421 RESID 12 (T): CA 61.393 61.393 60.766 0.627 RESID 12 (T): CB 69.660 69.660 70.361 -0.701 RESID 12 (T): H 8.249 8.249 7.613 0.636 RESID 13 (A): N 127.182 127.182 123.424 3.758 RESID 13 (A): HA 4.305 4.305 4.031 0.274 RESID 13 (A): CA 52.024 52.024 53.806 -1.782 RESID 13 (A): CB 19.654 19.654 19.232 0.422 RESID 13 (A): H 8.275 8.275 8.430 -0.155 RESID 14 (F): N 118.661 118.661 112.456 6.205 RESID 14 (F): HA 4.963 4.963 5.059 -0.096 RESID 14 (F): CA 56.258 56.258 55.126 1.132 RESID 14 (F): CB 40.719 40.719 42.108 -1.389 RESID 14 (F): H 8.060 8.060 7.550 0.510 RESID 15 (T): N 113.672 113.672 110.397 3.275 RESID 15 (T): HA 4.522 4.522 4.815 -0.293 RESID 15 (T): CA 60.272 60.272 59.385 0.887 RESID 15 (T): CB 70.919 70.919 71.279 -0.360 RESID 15 (T): H 9.139 9.139 8.253 0.886 RESID 16 (S): N 116.722 116.722 114.282 2.440 RESID 16 (S): HA 3.934 3.934 4.313 -0.379 RESID 16 (S): CA 62.071 62.071 61.359 0.712 RESID 16 (S): CB 61.814 61.814 63.426 -1.612 RESID 16 (S): H 9.094 9.094 8.504 0.590 RESID 17 (E): N 120.784 120.784 122.087 -1.303 RESID 17 (E): HA 4.022 4.022 3.977 0.045 RESID 17 (E): CA 60.127 60.127 59.609 0.518 RESID 17 (E): CB 29.108 29.108 29.443 -0.335 RESID 17 (E): H 8.673 8.673 8.015 0.658 RESID 18 (Q): N 118.707 118.707 114.892 3.815 RESID 18 (Q): HA 3.809 3.809 4.312 -0.503 RESID 18 (Q): CA 58.961 58.961 56.557 2.404 RESID 18 (Q): CB 27.980 27.980 28.742 -0.762 RESID 18 (Q): H 7.748 7.748 7.850 -0.102 RESID 19 (L): N 117.129 117.129 116.625 0.504 RESID 19 (L): HA 3.629 3.629 4.133 -0.504 RESID 19 (L): CA 57.795 57.795 54.565 3.230 RESID 19 (L): CB 41.611 41.611 43.175 -1.564 RESID 19 (L): H 8.109 8.109 7.319 0.790 RESID 20 (L): N 119.459 119.459 122.004 -2.545 RESID 20 (L): HA 4.002 4.002 4.261 -0.259 RESID 20 (L): CA 58.003 58.003 57.590 0.413 RESID 20 (L): CB 41.958 41.958 43.212 -1.254 RESID 20 (L): H 7.948 7.948 8.156 -0.208 RESID 21 (E): N 118.593 118.593 119.542 -0.949 RESID 21 (E): HA 4.086 4.086 3.974 0.112 RESID 21 (E): CA 58.430 58.430 59.284 -0.854 RESID 21 (E): CB 29.672 29.672 28.881 0.791 RESID 21 (E): H 7.564 7.564 8.348 -0.784 RESID 22 (L): N 122.405 122.405 120.330 2.075 RESID 22 (L): HA 3.516 3.516 4.013 -0.497 RESID 22 (L): CA 58.229 58.229 57.774 0.455 RESID 22 (L): CB 37.996 37.996 41.202 -3.206 RESID 22 (L): H 8.148 8.148 7.942 0.206 RESID 23 (E): N 118.202 118.202 118.529 -0.327 RESID 23 (E): HA 4.282 4.282 4.242 0.040 RESID 23 (E): CA 58.816 58.816 58.842 -0.026 RESID 23 (E): CB 28.954 28.954 29.102 -0.148 RESID 23 (E): H 7.853 7.853 7.709 0.144 RESID 24 (K): N 120.955 120.955 120.360 0.595 RESID 24 (K): HA 4.026 4.026 3.978 0.048 RESID 24 (K): CA 59.854 59.854 59.889 -0.035 RESID 24 (K): CB 32.290 32.290 32.289 0.000 RESID 24 (K): H 7.828 7.828 7.609 0.219 RESID 25 (E): N 120.791 120.791 119.372 1.419 RESID 25 (E): HA 4.259 4.259 4.173 0.086 RESID 25 (E): CA 58.720 58.720 59.221 -0.501 RESID 25 (E): CB 28.575 28.575 29.686 -1.111 RESID 25 (E): H 8.153 8.153 7.722 0.431 RESID 26 (F): N 115.094 115.094 119.485 -4.391 RESID 26 (F): HA 4.492 4.492 4.455 0.037 RESID 26 (F): CA 56.446 56.446 58.655 -2.209 RESID 26 (F): CB 41.822 41.822 38.656 3.166 RESID 26 (F): H 7.404 7.404 7.790 -0.386 RESID 27 (H): N 115.592 115.592 118.755 -3.163 RESID 27 (H): HA 4.053 4.053 4.151 -0.098 RESID 27 (H): CA 58.490 58.490 60.575 -2.085 RESID 27 (H): CB 28.830 28.830 29.930 -1.100 RESID 27 (H): H 8.057 8.057 8.041 0.016 RESID 28 (C): N 116.364 116.364 116.411 -0.047 RESID 28 (C): HA 4.025 4.025 4.429 -0.404 RESID 28 (C): CA 58.623 58.623 59.314 -0.691 RESID 28 (C): CB 29.921 29.921 30.341 -0.420 RESID 28 (C): H 7.972 7.972 7.701 0.271 RESID 29 (K): N 122.054 122.054 121.525 0.529 RESID 29 (K): HA 4.300 4.300 4.411 -0.111 RESID 29 (K): CA 56.241 56.241 55.098 1.143 RESID 29 (K): CB 35.189 35.189 30.562 4.627 RESID 29 (K): H 8.521 8.521 8.203 0.318 RESID 30 (K): N 118.250 118.250 121.228 -2.978 RESID 30 (K): HA 3.703 3.703 3.734 -0.031 RESID 30 (K): CA 55.817 55.817 57.739 -1.922 RESID 30 (K): CB 32.454 32.454 32.463 -0.009 RESID 30 (K): H 7.830 7.830 7.901 -0.071 RESID 31 (Y): N 112.854 112.854 117.152 -4.298 RESID 31 (Y): HA 4.480 4.480 4.746 -0.266 RESID 31 (Y): CA 56.372 56.372 56.997 -0.625 RESID 31 (Y): CB 41.159 41.159 39.002 2.157 RESID 31 (Y): H 7.294 7.294 7.873 -0.579 RESID 32 (L): N 122.615 122.615 125.594 -2.979 RESID 32 (L): HA 4.710 4.710 4.411 0.299 RESID 32 (L): CA 52.902 52.902 54.682 -1.780 RESID 32 (L): CB 44.626 44.626 42.175 2.451 RESID 32 (L): H 8.426 8.426 8.352 0.074 RESID 33 (S): N 119.224 119.224 118.095 1.129 RESID 33 (S): HA 4.583 4.583 4.444 0.139 RESID 33 (S): CA 56.483 56.483 57.414 -0.931 RESID 33 (S): CB 65.258 65.258 65.314 -0.056 RESID 33 (S): H 9.322 9.322 8.771 0.551 RESID 34 (L): N 121.601 121.601 122.421 -0.820 RESID 34 (L): HA 3.977 3.977 4.121 -0.144 RESID 34 (L): CA 58.871 58.871 58.144 0.727 RESID 34 (L): CB 41.363 41.363 41.859 -0.496 RESID 34 (L): H 8.808 8.808 8.694 0.114 RESID 35 (T): N 113.816 113.816 114.972 -1.156 RESID 35 (T): HA 3.944 3.944 3.941 0.003 RESID 35 (T): CA 65.721 65.721 66.519 -0.798 RESID 35 (T): CB 68.367 68.367 68.174 0.193 RESID 35 (T): H 8.104 8.104 7.932 0.172 RESID 36 (E): N 123.125 123.125 122.381 0.744 RESID 36 (E): HA 3.977 3.977 4.002 -0.025 RESID 36 (E): CA 58.878 58.878 59.629 -0.751 RESID 36 (E): CB 30.407 30.407 29.309 1.098 RESID 36 (E): H 7.691 7.691 8.184 -0.493 RESID 37 (R): N 119.258 119.258 120.016 -0.758 RESID 37 (R): HA 3.756 3.756 3.937 -0.181 RESID 37 (R): CA 60.021 60.021 59.291 0.730 RESID 37 (R): CB 30.855 30.855 30.118 0.737 RESID 37 (R): H 8.726 8.726 8.283 0.443 RESID 38 (S): N 113.573 113.573 115.451 -1.878 RESID 38 (S): HA 4.073 4.073 4.182 -0.109 RESID 38 (S): CA 61.865 61.865 62.351 -0.486 RESID 38 (S): CB 62.685 62.685 62.978 -0.293 RESID 38 (S): H 8.039 8.039 8.263 -0.224 RESID 39 (Q): N 121.912 121.912 120.873 1.039 RESID 39 (Q): HA 4.115 4.115 4.028 0.087 RESID 39 (Q): CA 59.085 59.085 59.302 -0.217 RESID 39 (Q): CB 28.167 28.167 28.793 -0.626 RESID 39 (Q): H 8.033 8.033 8.030 0.003 RESID 40 (I): N 121.716 121.716 120.469 1.247 RESID 40 (I): HA 3.879 3.879 3.596 0.283 RESID 40 (I): CA 64.361 64.361 65.358 -0.996 RESID 40 (I): CB 38.129 38.129 37.665 0.464 RESID 40 (I): H 8.205 8.205 8.746 -0.541 RESID 41 (A): N 122.005 122.005 121.741 0.264 RESID 41 (A): HA 3.663 3.663 3.901 -0.238 RESID 41 (A): CA 55.947 55.947 55.238 0.709 RESID 41 (A): CB 17.516 17.516 18.124 -0.608 RESID 41 (A): H 8.301 8.301 7.984 0.317 RESID 42 (H): N 114.193 114.193 118.513 -4.320 RESID 42 (H): HA 4.394 4.394 4.221 0.173 RESID 42 (H): CA 58.649 58.649 60.049 -1.400 RESID 42 (H): CB 28.871 28.871 30.012 -1.141 RESID 42 (H): H 8.091 8.091 8.568 -0.477 RESID 43 (A): N 122.121 122.121 123.027 -0.906 RESID 43 (A): HA 4.066 4.066 4.128 -0.062 RESID 43 (A): CA 54.856 54.856 54.812 0.044 RESID 43 (A): CB 18.317 18.317 18.738 -0.421 RESID 43 (A): H 8.167 8.167 8.412 -0.245 RESID 44 (L): N 114.117 114.117 115.208 -1.091 RESID 44 (L): HA 4.327 4.327 4.209 0.118 RESID 44 (L): CA 54.171 54.171 54.719 -0.548 RESID 44 (L): CB 42.472 42.472 42.154 0.318 RESID 44 (L): H 8.037 8.037 7.891 0.146 RESID 45 (K): N 117.081 117.081 117.582 -0.501 RESID 45 (K): HA 3.948 3.948 3.861 0.087 RESID 45 (K): CA 57.214 57.214 56.755 0.459 RESID 45 (K): CB 28.359 28.359 30.207 -1.848 RESID 45 (K): H 7.806 7.806 7.492 0.314 RESID 46 (L): N 119.781 119.781 117.951 1.830 RESID 46 (L): HA 4.779 4.779 4.449 0.330 RESID 46 (L): CA 52.375 52.375 53.344 -0.969 RESID 46 (L): CB 47.430 47.430 44.307 3.123 RESID 46 (L): H 8.393 8.393 7.894 0.499 RESID 47 (S): N 114.982 114.982 113.297 1.685 RESID 47 (S): HA 4.772 4.772 4.672 0.100 RESID 47 (S): CA 56.659 56.659 56.879 -0.220 RESID 47 (S): CB 64.905 64.905 65.576 -0.671 RESID 47 (S): H 8.817 8.817 8.219 0.598 RESID 48 (E): N 122.917 122.917 122.682 0.235 RESID 48 (E): HA 3.663 3.663 3.990 -0.327 RESID 48 (E): CA 61.142 61.142 60.312 0.830 RESID 48 (E): CB 28.993 28.993 29.499 -0.506 RESID 48 (E): H 9.232 9.232 8.963 0.269 RESID 49 (V): N 118.250 118.250 119.033 -0.783 RESID 49 (V): HA 3.770 3.770 3.725 0.045 RESID 49 (V): CA 65.693 65.693 66.081 -0.388 RESID 49 (V): CB 31.820 31.820 31.457 0.363 RESID 49 (V): H 8.015 8.015 8.189 -0.174 RESID 50 (Q): HA 4.155 4.155 4.181 -0.026 RESID 50 (Q): CA 59.241 59.241 59.066 0.175 RESID 50 (Q): CB 29.517 29.517 28.387 1.130 RESID 50 (Q): H 7.714 7.714 7.660 0.054 RESID 51 (V): N 119.155 119.155 120.228 -1.073 RESID 51 (V): HA 3.693 3.693 3.771 -0.078 RESID 51 (V): CA 67.404 67.404 66.340 1.065 RESID 51 (V): CB 32.193 32.193 31.004 1.189 RESID 51 (V): H 7.705 7.705 8.108 -0.403 RESID 52 (K): N 121.165 121.165 120.951 0.214 RESID 52 (K): HA 4.273 4.273 4.023 0.250 RESID 52 (K): CA 59.846 59.846 60.016 -0.170 RESID 52 (K): CB 33.195 33.195 32.462 0.733 RESID 52 (K): H 8.545 8.545 8.064 0.481 RESID 53 (I): N 120.436 120.436 118.560 1.876 RESID 53 (I): HA 3.829 3.829 3.775 0.054 RESID 53 (I): CA 64.231 64.231 64.994 -0.763 RESID 53 (I): CB 37.978 37.978 37.896 0.082 RESID 53 (I): H 8.733 8.733 8.508 0.225 RESID 54 (W): N 122.076 122.076 121.502 0.574 RESID 54 (W): HA 4.014 4.014 4.181 -0.167 RESID 54 (W): CA 63.402 63.402 61.779 1.623 RESID 54 (W): CB 28.857 28.857 29.645 -0.788 RESID 54 (W): H 8.522 8.522 7.658 0.864 RESID 55 (F): N 119.314 119.314 118.367 0.947 RESID 55 (F): HA 3.718 3.718 3.763 -0.045 RESID 55 (F): CA 63.373 63.373 62.217 1.156 RESID 55 (F): CB 39.325 39.325 38.546 0.779 RESID 55 (F): H 9.087 9.087 8.546 0.541 RESID 56 (Q): N 119.067 119.067 118.169 0.898 RESID 56 (Q): HA 3.995 3.995 3.905 0.090 RESID 56 (Q): CA 59.478 59.478 59.484 -0.006 RESID 56 (Q): CB 28.528 28.528 28.327 0.201 RESID 56 (Q): H 8.148 8.148 8.640 -0.492 RESID 57 (N): N 119.662 119.662 117.657 2.005 RESID 57 (N): HA 4.354 4.354 4.406 -0.052 RESID 57 (N): CA 55.317 55.317 55.771 -0.454 RESID 57 (N): CB 37.725 37.725 38.098 -0.373 RESID 57 (N): H 8.396 8.396 7.509 0.887 RESID 58 (R): N 124.411 124.411 120.072 4.339 RESID 58 (R): HA 3.508 3.508 3.637 -0.129 RESID 58 (R): CA 56.145 56.145 57.940 -1.795 RESID 58 (R): CB 27.957 27.957 28.854 -0.897 RESID 58 (R): H 8.454 8.454 7.923 0.531 RESID 59 (R): HA 4.354 4.354 4.104 0.250 RESID 59 (R): CA 60.459 60.459 59.250 1.209 RESID 59 (R): CB 32.018 32.018 29.880 2.138 RESID 60 (A): N 121.683 121.683 122.423 -0.740 RESID 60 (A): HA 4.195 4.195 4.075 0.120 RESID 60 (A): CA 54.946 54.946 55.133 -0.187 RESID 60 (A): CB 17.671 17.671 18.124 -0.453 RESID 60 (A): H 7.524 7.524 7.786 -0.262 RESID 61 (K): N 118.243 118.243 118.780 -0.537 RESID 61 (K): HA 4.026 4.026 4.006 0.020 RESID 61 (K): CA 58.604 58.604 58.878 -0.274 RESID 61 (K): CB 32.727 32.727 32.425 0.302 RESID 61 (K): H 7.352 7.352 7.366 -0.014 RESID 62 (W): N 121.102 121.102 122.065 -0.963 RESID 62 (W): HA 4.643 4.643 4.280 0.363 RESID 62 (W): CA 58.923 58.923 60.962 -2.039 RESID 62 (W): CB 29.586 29.586 29.406 0.180 RESID 62 (W): H 7.934 7.934 8.693 -0.759 RESID 63 (K): N 118.454 118.454 116.739 1.715 RESID 63 (K): HA 3.657 3.657 3.623 0.034 RESID 63 (K): CA 57.708 57.708 59.205 -1.497 RESID 63 (K): CB 32.673 32.673 31.940 0.733 RESID 63 (K): H 8.328 8.328 7.923 0.406 RESID 64 (R): N 119.371 119.371 116.335 3.036 RESID 64 (R): HA 4.094 4.094 4.238 -0.144 RESID 64 (R): CA 57.575 57.575 56.184 1.391 RESID 64 (R): CB 30.042 30.042 29.755 0.287 RESID 64 (R): H 7.605 7.605 7.570 0.035 RESID 65 (I): N 120.717 120.717 117.123 3.594 RESID 65 (I): HA 3.994 3.994 4.234 -0.240 RESID 65 (I): CA 62.122 62.122 62.190 -0.068 RESID 65 (I): CB 38.200 38.200 39.951 -1.751 RESID 65 (I): H 7.933 7.933 7.830 0.103 RESID 66 (K): N 123.684 123.684 118.954 4.730 RESID 66 (K): HA 4.140 4.140 4.084 0.056 RESID 66 (K): CA 56.691 56.691 58.010 -1.319 RESID 66 (K): CB 32.356 32.356 31.953 0.403 RESID 66 (K): H 8.180 8.180 8.121 0.059 RESID 67 (A): N 123.678 123.678 123.363 0.315 RESID 67 (A): HA 4.274 4.274 4.395 -0.121 RESID 67 (A): CA 52.548 52.548 50.799 1.749 RESID 67 (A): CB 19.080 19.080 16.989 2.091 RESID 67 (A): H 7.959 7.959 7.533 0.426 RESID 68 (G): N 107.345 107.345 111.146 -3.801 RESID 68 (G): CA 45.274 45.274 45.524 -0.250 RESID 68 (G): H 8.157 8.157 7.782 0.375 RESID 69 (N): N 118.854 118.854 120.861 -2.007 RESID 69 (N): HA 4.757 4.757 4.865 -0.108 RESID 69 (N): CA 53.066 53.066 52.488 0.578 RESID 69 (N): CB 38.948 38.948 39.223 -0.275 RESID 69 (N): H 8.230 8.230 8.514 -0.284 RESID 70 (V): N 119.499 119.499 124.569 -5.070 RESID 70 (V): HA 4.206 4.206 4.119 0.087 RESID 70 (V): CA 62.062 62.062 61.717 0.345 RESID 70 (V): CB 32.804 32.804 29.075 3.729 RESID 70 (V): H 8.109 8.109 8.514 -0.405 N HA C CA CB H RESID 4 (G): 4.526 ----- ----- -0.069 ----- 0.256 RESID 5 (G): -1.101 ----- ----- 0.192 ----- 0.110 RESID 6 (K): -3.081 -0.477 ----- 1.629 -1.718 0.397 RESID 7 (S): -2.355 -0.080 ----- -0.662 0.106 -0.293 RESID 8 (R): 1.388 -0.152 ----- -0.148 -2.069 0.012 RESID 9 (R): 4.429 -0.556 ----- 1.357 -2.008 -0.268 RESID 10 (R): 0.784 0.215 ----- -1.505 2.174 -0.221 RESID 11 (R): -0.109 -0.044 ----- -0.205 -0.845 -0.107 RESID 12 (T): 1.669 -0.421 ----- 0.627 -0.701 0.636 RESID 13 (A): 3.758 0.274 ----- -1.782 0.422 -0.155 RESID 14 (F): 6.205 -0.096 ----- 1.132 -1.389 0.510 RESID 15 (T): 3.275 -0.293 ----- 0.887 -0.360 0.886 RESID 16 (S): 2.440 -0.379 ----- 0.712 -1.612 0.590 RESID 17 (E): -1.303 0.045 ----- 0.518 -0.335 0.658 RESID 18 (Q): 3.815 -0.503 ----- 2.404 -0.762 -0.102 RESID 19 (L): 0.504 -0.504 ----- 3.230 -1.564 0.790 RESID 20 (L): -2.545 -0.259 ----- 0.413 -1.254 -0.208 RESID 21 (E): -0.949 0.112 ----- -0.854 0.791 -0.784 RESID 22 (L): 2.075 -0.497 ----- 0.455 -3.206 0.206 RESID 23 (E): -0.327 0.040 ----- -0.026 -0.148 0.144 RESID 24 (K): 0.595 0.048 ----- -0.035 0.000 0.219 RESID 25 (E): 1.419 0.086 ----- -0.501 -1.111 0.431 RESID 26 (F): -4.391 0.037 ----- -2.209 3.166 -0.386 RESID 27 (H): -3.163 -0.098 ----- -2.085 -1.100 0.016 RESID 28 (C): -0.047 -0.404 ----- -0.691 -0.420 0.271 RESID 29 (K): 0.529 -0.111 ----- 1.143 4.627 0.318 RESID 30 (K): -2.978 -0.031 ----- -1.922 -0.009 -0.071 RESID 31 (Y): -4.298 -0.266 ----- -0.625 2.157 -0.579 RESID 32 (L): -2.979 0.299 ----- -1.780 2.451 0.074 RESID 33 (S): 1.129 0.139 ----- -0.931 -0.056 0.551 RESID 34 (L): -0.820 -0.144 ----- 0.727 -0.496 0.114 RESID 35 (T): -1.156 0.003 ----- -0.798 0.193 0.172 RESID 36 (E): 0.744 -0.025 ----- -0.751 1.098 -0.493 RESID 37 (R): -0.758 -0.181 ----- 0.730 0.737 0.443 RESID 38 (S): -1.878 -0.109 ----- -0.486 -0.293 -0.224 RESID 39 (Q): 1.039 0.087 ----- -0.217 -0.626 0.003 RESID 40 (I): 1.247 0.283 ----- -0.996 0.464 -0.541 RESID 41 (A): 0.264 -0.238 ----- 0.709 -0.608 0.317 RESID 42 (H): -4.320 0.173 ----- -1.400 -1.141 -0.477 RESID 43 (A): -0.906 -0.062 ----- 0.044 -0.421 -0.245 RESID 44 (L): -1.091 0.118 ----- -0.548 0.318 0.146 RESID 45 (K): -0.501 0.087 ----- 0.459 -1.848 0.314 RESID 46 (L): 1.830 0.330 ----- -0.969 3.123 0.499 RESID 47 (S): 1.685 0.100 ----- -0.220 -0.671 0.598 RESID 48 (E): 0.235 -0.327 ----- 0.830 -0.506 0.269 RESID 49 (V): -0.783 0.045 ----- -0.388 0.363 -0.174 RESID 50 (Q): ----- -0.026 ----- 0.175 1.130 0.054 RESID 51 (V): -1.073 -0.078 ----- 1.065 1.189 -0.403 RESID 52 (K): 0.214 0.250 ----- -0.170 0.733 0.481 RESID 53 (I): 1.876 0.054 ----- -0.763 0.082 0.225 RESID 54 (W): 0.574 -0.167 ----- 1.623 -0.788 0.864 RESID 55 (F): 0.947 -0.045 ----- 1.156 0.779 0.541 RESID 56 (Q): 0.898 0.090 ----- -0.006 0.201 -0.492 RESID 57 (N): 2.005 -0.052 ----- -0.454 -0.373 0.887 RESID 58 (R): 4.339 -0.129 ----- -1.795 -0.897 0.531 RESID 59 (R): ----- 0.250 ----- 1.209 2.138 ----- RESID 60 (A): -0.740 0.120 ----- -0.187 -0.453 -0.262 RESID 61 (K): -0.537 0.020 ----- -0.274 0.302 -0.014 RESID 62 (W): -0.963 0.363 ----- -2.039 0.180 -0.759 RESID 63 (K): 1.715 0.034 ----- -1.497 0.733 0.406 RESID 64 (R): 3.036 -0.144 ----- 1.391 0.287 0.035 RESID 65 (I): 3.594 -0.240 ----- -0.068 -1.751 0.103 RESID 66 (K): 4.730 0.056 ----- -1.319 0.403 0.059 RESID 67 (A): 0.315 -0.121 ----- 1.749 2.091 0.426 RESID 68 (G): -3.801 ----- ----- -0.250 ----- 0.375 RESID 69 (N): -2.007 -0.108 ----- 0.578 -0.275 -0.284 RESID 70 (V): -5.070 0.087 ----- 0.345 3.729 -0.405 DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 65 Average Difference: -0.212 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 65 Average Difference: 0.057 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 68 Average Difference: 0.051 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 65 Average Difference: -0.058 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 66 Average Difference: -0.106 +/- 0.407 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.415 0.025 RESID 3 (P): CA 63.301 63.301 62.948 0.353 RESID 3 (P): CB 31.870 31.870 32.200 -0.330 RESID 4 (G): N 109.613 109.613 106.870 2.743 RESID 4 (G): CA 45.244 45.244 44.322 0.922 RESID 4 (G): H 8.536 8.536 7.660 0.876 RESID 5 (G): N 108.797 108.797 107.152 1.645 RESID 5 (G): CA 45.252 45.252 44.968 0.284 RESID 5 (G): H 8.298 8.298 8.321 -0.023 RESID 6 (K): N 120.988 120.988 119.763 1.225 RESID 6 (K): HA 3.947 3.947 4.579 -0.632 RESID 6 (K): CA 57.258 57.258 55.177 2.081 RESID 6 (K): CB 32.910 32.910 34.816 -1.906 RESID 6 (K): H 8.313 8.313 7.857 0.456 RESID 7 (S): N 116.912 116.912 115.249 1.663 RESID 7 (S): HA 4.420 4.420 4.011 0.409 RESID 7 (S): CA 58.338 58.338 60.214 -1.876 RESID 7 (S): CB 63.540 63.540 62.560 0.980 RESID 7 (S): H 8.345 8.345 8.735 -0.390 RESID 8 (R): N 123.496 123.496 119.313 4.183 RESID 8 (R): HA 4.339 4.339 4.009 0.330 RESID 8 (R): CA 56.038 56.038 57.244 -1.206 RESID 8 (R): CB 30.596 30.596 28.743 1.853 RESID 8 (R): H 8.410 8.410 8.245 0.165 RESID 9 (R): N 122.569 122.569 117.534 5.035 RESID 9 (R): HA 4.308 4.308 4.435 -0.127 RESID 9 (R): CA 55.979 55.979 55.175 0.805 RESID 9 (R): CB 30.700 30.700 32.683 -1.983 RESID 9 (R): H 8.340 8.340 7.495 0.845 RESID 10 (R): N 123.464 123.464 125.039 -1.575 RESID 10 (R): HA 4.328 4.328 4.461 -0.133 RESID 10 (R): CA 55.926 55.926 57.505 -1.579 RESID 10 (R): CB 30.821 30.821 28.300 2.521 RESID 10 (R): H 8.457 8.457 8.925 -0.468 RESID 11 (R): N 123.477 123.477 118.426 5.051 RESID 11 (R): HA 4.389 4.389 4.562 -0.173 RESID 11 (R): CA 55.969 55.969 55.891 0.078 RESID 11 (R): CB 30.839 30.839 32.177 -1.338 RESID 11 (R): H 8.540 8.540 8.101 0.439 RESID 12 (T): N 116.338 116.338 115.347 0.991 RESID 12 (T): HA 4.289 4.289 4.612 -0.323 RESID 12 (T): CA 61.393 61.393 61.520 -0.127 RESID 12 (T): CB 69.660 69.660 70.211 -0.551 RESID 12 (T): H 8.249 8.249 7.493 0.756 RESID 13 (A): N 127.182 127.182 131.447 -4.265 RESID 13 (A): HA 4.305 4.305 3.790 0.515 RESID 13 (A): CA 52.024 52.024 54.077 -2.053 RESID 13 (A): CB 19.654 19.654 17.684 1.970 RESID 13 (A): H 8.275 8.275 8.731 -0.456 RESID 14 (F): N 118.661 118.661 118.435 0.226 RESID 14 (F): HA 4.963 4.963 5.124 -0.161 RESID 14 (F): CA 56.258 56.258 56.359 -0.101 RESID 14 (F): CB 40.719 40.719 40.986 -0.267 RESID 14 (F): H 8.060 8.060 7.926 0.134 RESID 15 (T): N 113.672 113.672 107.993 5.679 RESID 15 (T): HA 4.522 4.522 4.868 -0.346 RESID 15 (T): CA 60.272 60.272 59.125 1.147 RESID 15 (T): CB 70.919 70.919 71.228 -0.309 RESID 15 (T): H 9.139 9.139 7.931 1.208 RESID 16 (S): N 116.722 116.722 115.736 0.986 RESID 16 (S): HA 3.934 3.934 4.315 -0.381 RESID 16 (S): CA 62.071 62.071 61.377 0.694 RESID 16 (S): CB 61.814 61.814 62.852 -1.038 RESID 16 (S): H 9.094 9.094 8.810 0.284 RESID 17 (E): N 120.784 120.784 122.275 -1.491 RESID 17 (E): HA 4.022 4.022 4.076 -0.054 RESID 17 (E): CA 60.127 60.127 59.391 0.736 RESID 17 (E): CB 29.108 29.108 29.615 -0.507 RESID 17 (E): H 8.673 8.673 7.843 0.830 RESID 18 (Q): N 118.707 118.707 119.271 -0.564 RESID 18 (Q): HA 3.809 3.809 4.038 -0.230 RESID 18 (Q): CA 58.961 58.961 58.858 0.103 RESID 18 (Q): CB 27.980 27.980 28.990 -1.010 RESID 18 (Q): H 7.748 7.748 7.729 0.019 RESID 19 (L): N 117.129 117.129 118.055 -0.926 RESID 19 (L): HA 3.629 3.629 3.806 -0.177 RESID 19 (L): CA 57.795 57.795 56.502 1.293 RESID 19 (L): CB 41.611 41.611 41.663 -0.051 RESID 19 (L): H 8.109 8.109 8.321 -0.212 RESID 20 (L): N 119.459 119.459 120.167 -0.708 RESID 20 (L): HA 4.002 4.002 4.134 -0.132 RESID 20 (L): CA 58.003 58.003 57.234 0.769 RESID 20 (L): CB 41.958 41.958 42.447 -0.489 RESID 20 (L): H 7.948 7.948 7.455 0.493 RESID 21 (E): N 118.593 118.593 119.977 -1.384 RESID 21 (E): HA 4.086 4.086 4.002 0.084 RESID 21 (E): CA 58.430 58.430 58.982 -0.552 RESID 21 (E): CB 29.672 29.672 29.018 0.654 RESID 21 (E): H 7.564 7.564 8.261 -0.697 RESID 22 (L): N 122.405 122.405 120.252 2.153 RESID 22 (L): HA 3.516 3.516 3.807 -0.291 RESID 22 (L): CA 58.229 58.229 58.196 0.033 RESID 22 (L): CB 37.996 37.996 41.169 -3.173 RESID 22 (L): H 8.148 8.148 7.860 0.288 RESID 23 (E): N 118.202 118.202 116.526 1.676 RESID 23 (E): HA 4.282 4.282 4.223 0.059 RESID 23 (E): CA 58.816 58.816 58.800 0.016 RESID 23 (E): CB 28.954 28.954 29.045 -0.091 RESID 23 (E): H 7.853 7.853 7.924 -0.071 RESID 24 (K): N 120.955 120.955 118.792 2.163 RESID 24 (K): HA 4.026 4.026 4.141 -0.115 RESID 24 (K): CA 59.854 59.854 58.754 1.100 RESID 24 (K): CB 32.290 32.290 32.748 -0.458 RESID 24 (K): H 7.828 7.828 7.517 0.311 RESID 25 (E): N 120.791 120.791 116.382 4.409 RESID 25 (E): HA 4.259 4.259 4.359 -0.100 RESID 25 (E): CA 58.720 58.720 56.424 2.296 RESID 25 (E): CB 28.575 28.575 30.061 -1.486 RESID 25 (E): H 8.153 8.153 7.632 0.521 RESID 26 (F): N 115.094 115.094 122.192 -7.098 RESID 26 (F): HA 4.492 4.492 4.571 -0.079 RESID 26 (F): CA 56.446 56.446 57.763 -1.317 RESID 26 (F): CB 41.822 41.822 37.105 4.717 RESID 26 (F): H 7.404 7.404 7.587 -0.183 RESID 27 (H): N 115.592 115.592 120.551 -4.959 RESID 27 (H): HA 4.053 4.053 4.398 -0.345 RESID 27 (H): CA 58.490 58.490 57.780 0.710 RESID 27 (H): CB 28.830 28.830 31.081 -2.251 RESID 27 (H): H 8.057 8.057 8.162 -0.105 RESID 28 (C): N 116.364 116.364 119.530 -3.166 RESID 28 (C): HA 4.025 4.025 4.247 -0.222 RESID 28 (C): CA 58.623 58.623 61.109 -2.486 RESID 28 (C): CB 29.921 29.921 28.385 1.536 RESID 28 (C): H 7.972 7.972 8.405 -0.433 RESID 29 (K): N 122.054 122.054 118.755 3.299 RESID 29 (K): HA 4.300 4.300 4.251 0.049 RESID 29 (K): CA 56.241 56.241 56.154 0.087 RESID 29 (K): CB 35.189 35.189 33.404 1.785 RESID 29 (K): H 8.521 8.521 7.508 1.012 RESID 30 (K): N 118.250 118.250 118.178 0.072 RESID 30 (K): HA 3.703 3.703 4.377 -0.673 RESID 30 (K): CA 55.817 55.817 57.023 -1.206 RESID 30 (K): CB 32.454 32.454 34.807 -2.353 RESID 30 (K): H 7.830 7.830 8.379 -0.549 RESID 31 (Y): N 112.854 112.854 117.191 -4.337 RESID 31 (Y): HA 4.480 4.480 4.869 -0.389 RESID 31 (Y): CA 56.372 56.372 56.304 0.068 RESID 31 (Y): CB 41.159 41.159 39.319 1.841 RESID 31 (Y): H 7.294 7.294 7.129 0.165 RESID 32 (L): N 122.615 122.615 124.683 -2.068 RESID 32 (L): HA 4.710 4.710 4.464 0.246 RESID 32 (L): CA 52.902 52.902 53.710 -0.808 RESID 32 (L): CB 44.626 44.626 41.182 3.444 RESID 32 (L): H 8.426 8.426 8.434 -0.008 RESID 33 (S): N 119.224 119.224 118.406 0.818 RESID 33 (S): HA 4.583 4.583 4.381 0.202 RESID 33 (S): CA 56.483 56.483 58.277 -1.794 RESID 33 (S): CB 65.258 65.258 64.219 1.039 RESID 33 (S): H 9.322 9.322 8.675 0.647 RESID 34 (L): N 121.601 121.601 123.989 -2.388 RESID 34 (L): HA 3.977 3.977 3.956 0.021 RESID 34 (L): CA 58.871 58.871 58.994 -0.123 RESID 34 (L): CB 41.363 41.363 41.516 -0.153 RESID 34 (L): H 8.808 8.808 8.804 0.004 RESID 35 (T): N 113.816 113.816 114.270 -0.454 RESID 35 (T): HA 3.944 3.944 3.988 -0.044 RESID 35 (T): CA 65.721 65.721 66.235 -0.514 RESID 35 (T): CB 68.367 68.367 67.921 0.446 RESID 35 (T): H 8.104 8.104 8.066 0.038 RESID 36 (E): N 123.125 123.125 121.014 2.111 RESID 36 (E): HA 3.977 3.977 3.947 0.030 RESID 36 (E): CA 58.878 58.878 59.831 -0.953 RESID 36 (E): CB 30.407 30.407 28.812 1.595 RESID 36 (E): H 7.691 7.691 8.529 -0.838 RESID 37 (R): N 119.258 119.258 119.868 -0.610 RESID 37 (R): HA 3.756 3.756 3.978 -0.222 RESID 37 (R): CA 60.021 60.021 59.266 0.755 RESID 37 (R): CB 30.855 30.855 30.276 0.579 RESID 37 (R): H 8.726 8.726 8.353 0.373 RESID 38 (S): N 113.573 113.573 115.552 -1.979 RESID 38 (S): HA 4.073 4.073 4.082 -0.009 RESID 38 (S): CA 61.865 61.865 61.493 0.372 RESID 38 (S): CB 62.685 62.685 62.639 0.046 RESID 38 (S): H 8.039 8.039 8.219 -0.180 RESID 39 (Q): N 121.912 121.912 120.276 1.636 RESID 39 (Q): HA 4.115 4.115 3.808 0.307 RESID 39 (Q): CA 59.085 59.085 59.088 -0.003 RESID 39 (Q): CB 28.167 28.167 28.642 -0.475 RESID 39 (Q): H 8.033 8.033 7.539 0.494 RESID 40 (I): N 121.716 121.716 119.705 2.011 RESID 40 (I): HA 3.879 3.879 3.670 0.209 RESID 40 (I): CA 64.361 64.361 65.057 -0.696 RESID 40 (I): CB 38.129 38.129 37.628 0.501 RESID 40 (I): H 8.205 8.205 7.786 0.419 RESID 41 (A): N 122.005 122.005 122.750 -0.745 RESID 41 (A): HA 3.663 3.663 3.941 -0.278 RESID 41 (A): CA 55.947 55.947 55.234 0.713 RESID 41 (A): CB 17.516 17.516 18.262 -0.746 RESID 41 (A): H 8.301 8.301 7.943 0.358 RESID 42 (H): N 114.193 114.193 117.937 -3.744 RESID 42 (H): HA 4.394 4.394 4.190 0.204 RESID 42 (H): CA 58.649 58.649 58.559 0.090 RESID 42 (H): CB 28.871 28.871 30.066 -1.195 RESID 42 (H): H 8.091 8.091 8.560 -0.469 RESID 43 (A): N 122.121 122.121 121.536 0.585 RESID 43 (A): HA 4.066 4.066 4.128 -0.062 RESID 43 (A): CA 54.856 54.856 54.616 0.240 RESID 43 (A): CB 18.317 18.317 18.802 -0.485 RESID 43 (A): H 8.167 8.167 7.800 0.367 RESID 44 (L): N 114.117 114.117 116.268 -2.151 RESID 44 (L): HA 4.327 4.327 4.289 0.038 RESID 44 (L): CA 54.171 54.171 54.914 -0.743 RESID 44 (L): CB 42.472 42.472 42.511 -0.039 RESID 44 (L): H 8.037 8.037 7.606 0.431 RESID 45 (K): N 117.081 117.081 115.745 1.336 RESID 45 (K): HA 3.948 3.948 3.959 -0.011 RESID 45 (K): CA 57.214 57.214 57.045 0.169 RESID 45 (K): CB 28.359 28.359 31.450 -3.091 RESID 45 (K): H 7.806 7.806 7.701 0.105 RESID 46 (L): N 119.781 119.781 119.250 0.531 RESID 46 (L): HA 4.779 4.779 4.275 0.504 RESID 46 (L): CA 52.375 52.375 55.423 -3.049 RESID 46 (L): CB 47.430 47.430 43.025 4.405 RESID 46 (L): H 8.393 8.393 7.803 0.590 RESID 47 (S): N 114.982 114.982 113.127 1.855 RESID 47 (S): HA 4.772 4.772 4.726 0.046 RESID 47 (S): CA 56.659 56.659 56.722 -0.063 RESID 47 (S): CB 64.905 64.905 65.269 -0.364 RESID 47 (S): H 8.817 8.817 8.135 0.682 RESID 48 (E): N 122.917 122.917 121.823 1.094 RESID 48 (E): HA 3.663 3.663 4.002 -0.339 RESID 48 (E): CA 61.142 61.142 60.059 1.083 RESID 48 (E): CB 28.993 28.993 29.453 -0.460 RESID 48 (E): H 9.232 9.232 8.999 0.233 RESID 49 (V): N 118.250 118.250 119.141 -0.891 RESID 49 (V): HA 3.770 3.770 3.830 -0.060 RESID 49 (V): CA 65.693 65.693 66.341 -0.648 RESID 49 (V): CB 31.820 31.820 31.615 0.205 RESID 49 (V): H 8.015 8.015 7.989 0.026 RESID 50 (Q): HA 4.155 4.155 4.229 -0.074 RESID 50 (Q): CA 59.241 59.241 58.915 0.326 RESID 50 (Q): CB 29.517 29.517 27.969 1.548 RESID 50 (Q): H 7.714 7.714 7.766 -0.052 RESID 51 (V): N 119.155 119.155 120.188 -1.033 RESID 51 (V): HA 3.693 3.693 3.850 -0.157 RESID 51 (V): CA 67.404 67.404 66.373 1.031 RESID 51 (V): CB 32.193 32.193 30.849 1.344 RESID 51 (V): H 7.705 7.705 7.755 -0.050 RESID 52 (K): N 121.165 121.165 120.851 0.314 RESID 52 (K): HA 4.273 4.273 3.950 0.323 RESID 52 (K): CA 59.846 59.846 60.220 -0.374 RESID 52 (K): CB 33.195 33.195 32.438 0.756 RESID 52 (K): H 8.545 8.545 8.001 0.544 RESID 53 (I): N 120.436 120.436 119.049 1.387 RESID 53 (I): HA 3.829 3.829 3.754 0.075 RESID 53 (I): CA 64.231 64.231 65.202 -0.971 RESID 53 (I): CB 37.978 37.978 37.927 0.051 RESID 53 (I): H 8.733 8.733 8.413 0.320 RESID 54 (W): N 122.076 122.076 121.527 0.549 RESID 54 (W): HA 4.014 4.014 4.205 -0.191 RESID 54 (W): CA 63.402 63.402 62.018 1.384 RESID 54 (W): CB 28.857 28.857 29.797 -0.940 RESID 54 (W): H 8.522 8.522 8.154 0.368 RESID 55 (F): N 119.314 119.314 117.928 1.386 RESID 55 (F): HA 3.718 3.718 4.081 -0.363 RESID 55 (F): CA 63.373 63.373 62.175 1.198 RESID 55 (F): CB 39.325 39.325 38.631 0.694 RESID 55 (F): H 9.087 9.087 9.106 -0.019 RESID 56 (Q): N 119.067 119.067 119.186 -0.119 RESID 56 (Q): HA 3.995 3.995 3.957 0.038 RESID 56 (Q): CA 59.478 59.478 59.651 -0.173 RESID 56 (Q): CB 28.528 28.528 28.420 0.108 RESID 56 (Q): H 8.148 8.148 8.676 -0.528 RESID 57 (N): N 119.662 119.662 117.319 2.343 RESID 57 (N): HA 4.354 4.354 4.452 -0.098 RESID 57 (N): CA 55.317 55.317 55.591 -0.274 RESID 57 (N): CB 37.725 37.725 38.166 -0.441 RESID 57 (N): H 8.396 8.396 7.927 0.469 RESID 58 (R): N 124.411 124.411 120.443 3.968 RESID 58 (R): HA 3.508 3.508 3.637 -0.129 RESID 58 (R): CA 56.145 56.145 58.834 -2.689 RESID 58 (R): CB 27.957 27.957 29.449 -1.492 RESID 58 (R): H 8.454 8.454 7.854 0.600 RESID 59 (R): HA 4.354 4.354 4.129 0.225 RESID 59 (R): CA 60.459 60.459 59.188 1.271 RESID 59 (R): CB 32.018 32.018 30.040 1.978 RESID 60 (A): N 121.683 121.683 121.831 -0.148 RESID 60 (A): HA 4.195 4.195 4.056 0.139 RESID 60 (A): CA 54.946 54.946 55.313 -0.367 RESID 60 (A): CB 17.671 17.671 17.989 -0.318 RESID 60 (A): H 7.524 7.524 7.763 -0.239 RESID 61 (K): N 118.243 118.243 119.114 -0.871 RESID 61 (K): HA 4.026 4.026 4.040 -0.014 RESID 61 (K): CA 58.604 58.604 58.881 -0.277 RESID 61 (K): CB 32.727 32.727 32.278 0.449 RESID 61 (K): H 7.352 7.352 7.803 -0.451 RESID 62 (W): N 121.102 121.102 121.464 -0.362 RESID 62 (W): HA 4.643 4.643 4.364 0.279 RESID 62 (W): CA 58.923 58.923 61.144 -2.221 RESID 62 (W): CB 29.586 29.586 29.628 -0.042 RESID 62 (W): H 7.934 7.934 7.840 0.094 RESID 63 (K): N 118.454 118.454 117.706 0.748 RESID 63 (K): HA 3.657 3.657 3.537 0.120 RESID 63 (K): CA 57.708 57.708 59.742 -2.034 RESID 63 (K): CB 32.673 32.673 32.013 0.660 RESID 63 (K): H 8.328 8.328 8.007 0.321 RESID 64 (R): N 119.371 119.371 117.173 2.198 RESID 64 (R): HA 4.094 4.094 4.160 -0.066 RESID 64 (R): CA 57.575 57.575 57.360 0.215 RESID 64 (R): CB 30.042 30.042 29.651 0.391 RESID 64 (R): H 7.605 7.605 7.712 -0.107 RESID 65 (I): N 120.717 120.717 120.701 0.016 RESID 65 (I): HA 3.994 3.994 4.032 -0.038 RESID 65 (I): CA 62.122 62.122 63.393 -1.271 RESID 65 (I): CB 38.200 38.200 38.936 -0.736 RESID 65 (I): H 7.933 7.933 7.778 0.155 RESID 66 (K): N 123.684 123.684 120.759 2.925 RESID 66 (K): HA 4.140 4.140 3.925 0.215 RESID 66 (K): CA 56.691 56.691 59.120 -2.429 RESID 66 (K): CB 32.356 32.356 31.920 0.436 RESID 66 (K): H 8.180 8.180 8.080 0.100 RESID 67 (A): N 123.678 123.678 119.318 4.360 RESID 67 (A): HA 4.274 4.274 4.492 -0.218 RESID 67 (A): CA 52.548 52.548 52.069 0.479 RESID 67 (A): CB 19.080 19.080 19.766 -0.686 RESID 67 (A): H 7.959 7.959 7.625 0.334 RESID 68 (G): N 107.345 107.345 107.284 0.061 RESID 68 (G): CA 45.274 45.274 44.902 0.372 RESID 68 (G): H 8.157 8.157 7.532 0.625 RESID 69 (N): N 118.854 118.854 118.915 -0.061 RESID 69 (N): HA 4.757 4.757 4.955 -0.198 RESID 69 (N): CA 53.066 53.066 53.570 -0.504 RESID 69 (N): CB 38.948 38.948 41.274 -2.326 RESID 69 (N): H 8.230 8.230 8.246 -0.016 RESID 70 (V): N 119.499 119.499 117.406 2.093 RESID 70 (V): HA 4.206 4.206 4.296 -0.090 RESID 70 (V): CA 62.062 62.062 61.864 0.198 RESID 70 (V): CB 32.804 32.804 32.011 0.793 RESID 70 (V): H 8.109 8.109 8.074 0.035 N HA C CA CB H RESID 4 (G): 2.743 ----- ----- 0.922 ----- 0.876 RESID 5 (G): 1.645 ----- ----- 0.284 ----- -0.023 RESID 6 (K): 1.225 -0.632 ----- 2.081 -1.906 0.456 RESID 7 (S): 1.663 0.409 ----- -1.876 0.980 -0.390 RESID 8 (R): 4.183 0.330 ----- -1.206 1.853 0.165 RESID 9 (R): 5.035 -0.127 ----- 0.805 -1.983 0.845 RESID 10 (R): -1.575 -0.133 ----- -1.579 2.521 -0.468 RESID 11 (R): 5.051 -0.173 ----- 0.078 -1.338 0.439 RESID 12 (T): 0.991 -0.323 ----- -0.127 -0.551 0.756 RESID 13 (A): -4.265 0.515 ----- -2.053 1.970 -0.456 RESID 14 (F): 0.226 -0.161 ----- -0.101 -0.267 0.134 RESID 15 (T): 5.679 -0.346 ----- 1.147 -0.309 1.208 RESID 16 (S): 0.986 -0.381 ----- 0.694 -1.038 0.284 RESID 17 (E): -1.491 -0.054 ----- 0.736 -0.507 0.830 RESID 18 (Q): -0.564 -0.230 ----- 0.103 -1.010 0.019 RESID 19 (L): -0.926 -0.177 ----- 1.293 -0.051 -0.212 RESID 20 (L): -0.708 -0.132 ----- 0.769 -0.489 0.493 RESID 21 (E): -1.384 0.084 ----- -0.552 0.654 -0.697 RESID 22 (L): 2.153 -0.291 ----- 0.033 -3.173 0.288 RESID 23 (E): 1.676 0.059 ----- 0.016 -0.091 -0.071 RESID 24 (K): 2.163 -0.115 ----- 1.100 -0.458 0.311 RESID 25 (E): 4.409 -0.100 ----- 2.296 -1.486 0.521 RESID 26 (F): -7.098 -0.079 ----- -1.317 4.717 -0.183 RESID 27 (H): -4.959 -0.345 ----- 0.710 -2.251 -0.105 RESID 28 (C): -3.166 -0.222 ----- -2.486 1.536 -0.433 RESID 29 (K): 3.299 0.049 ----- 0.087 1.785 1.012 RESID 30 (K): 0.072 -0.673 ----- -1.206 -2.353 -0.549 RESID 31 (Y): -4.337 -0.389 ----- 0.068 1.841 0.165 RESID 32 (L): -2.068 0.246 ----- -0.808 3.444 -0.008 RESID 33 (S): 0.818 0.202 ----- -1.794 1.039 0.647 RESID 34 (L): -2.388 0.021 ----- -0.123 -0.153 0.004 RESID 35 (T): -0.454 -0.044 ----- -0.514 0.446 0.038 RESID 36 (E): 2.111 0.030 ----- -0.953 1.595 -0.838 RESID 37 (R): -0.610 -0.222 ----- 0.755 0.579 0.373 RESID 38 (S): -1.979 -0.009 ----- 0.372 0.046 -0.180 RESID 39 (Q): 1.636 0.307 ----- -0.003 -0.475 0.494 RESID 40 (I): 2.011 0.209 ----- -0.696 0.501 0.419 RESID 41 (A): -0.745 -0.278 ----- 0.713 -0.746 0.358 RESID 42 (H): -3.744 0.204 ----- 0.090 -1.195 -0.469 RESID 43 (A): 0.585 -0.062 ----- 0.240 -0.485 0.367 RESID 44 (L): -2.151 0.038 ----- -0.743 -0.039 0.431 RESID 45 (K): 1.336 -0.011 ----- 0.169 -3.091 0.105 RESID 46 (L): 0.531 0.504 ----- -3.049 4.405 0.590 RESID 47 (S): 1.855 0.046 ----- -0.063 -0.364 0.682 RESID 48 (E): 1.094 -0.339 ----- 1.083 -0.460 0.233 RESID 49 (V): -0.891 -0.060 ----- -0.648 0.205 0.026 RESID 50 (Q): ----- -0.074 ----- 0.326 1.548 -0.052 RESID 51 (V): -1.033 -0.157 ----- 1.031 1.344 -0.050 RESID 52 (K): 0.314 0.323 ----- -0.374 0.756 0.544 RESID 53 (I): 1.387 0.075 ----- -0.971 0.051 0.320 RESID 54 (W): 0.549 -0.191 ----- 1.384 -0.940 0.368 RESID 55 (F): 1.386 -0.363 ----- 1.198 0.694 -0.019 RESID 56 (Q): -0.119 0.038 ----- -0.173 0.108 -0.528 RESID 57 (N): 2.343 -0.098 ----- -0.274 -0.441 0.469 RESID 58 (R): 3.968 -0.129 ----- -2.689 -1.492 0.600 RESID 59 (R): ----- 0.225 ----- 1.271 1.978 ----- RESID 60 (A): -0.148 0.139 ----- -0.367 -0.318 -0.239 RESID 61 (K): -0.871 -0.014 ----- -0.277 0.449 -0.451 RESID 62 (W): -0.362 0.279 ----- -2.221 -0.042 0.094 RESID 63 (K): 0.748 0.120 ----- -2.034 0.660 0.321 RESID 64 (R): 2.198 -0.066 ----- 0.215 0.391 -0.107 RESID 65 (I): 0.016 -0.038 ----- -1.271 -0.736 0.155 RESID 66 (K): 2.925 0.215 ----- -2.429 0.436 0.100 RESID 67 (A): 4.360 -0.218 ----- 0.479 -0.686 0.334 RESID 68 (G): 0.061 ----- ----- 0.372 ----- 0.625 RESID 69 (N): -0.061 -0.198 ----- -0.504 -2.326 -0.016 RESID 70 (V): 2.093 -0.090 ----- 0.198 0.793 0.035 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 65 Average Difference: -0.453 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 65 Average Difference: 0.047 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 68 Average Difference: 0.177 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 65 Average Difference: -0.088 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 66 Average Difference: -0.166 +/- 0.427 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.450 -0.010 RESID 3 (P): CA 63.301 63.301 62.713 0.588 RESID 3 (P): CB 31.870 31.870 32.527 -0.657 RESID 4 (G): N 109.613 109.613 110.120 -0.507 RESID 4 (G): CA 45.244 45.244 44.718 0.526 RESID 4 (G): H 8.536 8.536 8.549 -0.013 RESID 5 (G): N 108.797 108.797 107.194 1.603 RESID 5 (G): CA 45.252 45.252 46.007 -0.755 RESID 5 (G): H 8.298 8.298 7.589 0.709 RESID 6 (K): N 120.988 120.988 119.696 1.292 RESID 6 (K): HA 3.947 3.947 4.509 -0.562 RESID 6 (K): CA 57.258 57.258 56.382 0.876 RESID 6 (K): CB 32.910 32.910 32.307 0.603 RESID 6 (K): H 8.313 8.313 8.467 -0.154 RESID 7 (S): N 116.912 116.912 114.489 2.423 RESID 7 (S): HA 4.420 4.420 3.890 0.530 RESID 7 (S): CA 58.338 58.338 60.838 -2.500 RESID 7 (S): CB 63.540 63.540 62.745 0.795 RESID 7 (S): H 8.345 8.345 8.507 -0.162 RESID 8 (R): N 123.496 123.496 118.849 4.647 RESID 8 (R): HA 4.339 4.339 3.970 0.369 RESID 8 (R): CA 56.038 56.038 57.936 -1.898 RESID 8 (R): CB 30.596 30.596 29.948 0.648 RESID 8 (R): H 8.410 8.410 8.269 0.141 RESID 9 (R): N 122.569 122.569 115.838 6.731 RESID 9 (R): HA 4.308 4.308 4.730 -0.422 RESID 9 (R): CA 55.979 55.979 53.915 2.064 RESID 9 (R): CB 30.700 30.700 32.369 -1.669 RESID 9 (R): H 8.340 8.340 8.224 0.116 RESID 10 (R): N 123.464 123.464 123.237 0.227 RESID 10 (R): HA 4.328 4.328 4.338 -0.010 RESID 10 (R): CA 55.926 55.926 57.124 -1.198 RESID 10 (R): CB 30.821 30.821 28.849 1.972 RESID 10 (R): H 8.457 8.457 8.755 -0.298 RESID 11 (R): N 123.477 123.477 124.165 -0.688 RESID 11 (R): HA 4.389 4.389 4.499 -0.110 RESID 11 (R): CA 55.969 55.969 56.085 -0.116 RESID 11 (R): CB 30.839 30.839 31.928 -1.089 RESID 11 (R): H 8.540 8.540 8.660 -0.120 RESID 12 (T): N 116.338 116.338 113.424 2.914 RESID 12 (T): HA 4.289 4.289 4.628 -0.339 RESID 12 (T): CA 61.393 61.393 61.154 0.239 RESID 12 (T): CB 69.660 69.660 69.948 -0.288 RESID 12 (T): H 8.249 8.249 7.603 0.646 RESID 13 (A): N 127.182 127.182 124.310 2.872 RESID 13 (A): HA 4.305 4.305 4.061 0.244 RESID 13 (A): CA 52.024 52.024 53.741 -1.717 RESID 13 (A): CB 19.654 19.654 18.881 0.773 RESID 13 (A): H 8.275 8.275 8.455 -0.180 RESID 14 (F): N 118.661 118.661 112.662 5.999 RESID 14 (F): HA 4.963 4.963 4.700 0.263 RESID 14 (F): CA 56.258 56.258 55.801 0.457 RESID 14 (F): CB 40.719 40.719 41.518 -0.799 RESID 14 (F): H 8.060 8.060 7.784 0.276 RESID 15 (T): N 113.672 113.672 108.846 4.826 RESID 15 (T): HA 4.522 4.522 4.930 -0.408 RESID 15 (T): CA 60.272 60.272 59.386 0.886 RESID 15 (T): CB 70.919 70.919 71.384 -0.465 RESID 15 (T): H 9.139 9.139 8.098 1.041 RESID 16 (S): N 116.722 116.722 114.407 2.315 RESID 16 (S): HA 3.934 3.934 4.377 -0.443 RESID 16 (S): CA 62.071 62.071 60.861 1.210 RESID 16 (S): CB 61.814 61.814 63.417 -1.603 RESID 16 (S): H 9.094 9.094 8.640 0.454 RESID 17 (E): N 120.784 120.784 122.771 -1.987 RESID 17 (E): HA 4.022 4.022 4.099 -0.077 RESID 17 (E): CA 60.127 60.127 58.853 1.274 RESID 17 (E): CB 29.108 29.108 29.574 -0.466 RESID 17 (E): H 8.673 8.673 7.647 1.026 RESID 18 (Q): N 118.707 118.707 118.430 0.277 RESID 18 (Q): HA 3.809 3.809 4.023 -0.214 RESID 18 (Q): CA 58.961 58.961 58.776 0.184 RESID 18 (Q): CB 27.980 27.980 28.593 -0.613 RESID 18 (Q): H 7.748 7.748 8.185 -0.437 RESID 19 (L): N 117.129 117.129 117.896 -0.767 RESID 19 (L): HA 3.629 3.629 3.834 -0.205 RESID 19 (L): CA 57.795 57.795 56.617 1.178 RESID 19 (L): CB 41.611 41.611 42.373 -0.762 RESID 19 (L): H 8.109 8.109 7.553 0.556 RESID 20 (L): N 119.459 119.459 120.739 -1.280 RESID 20 (L): HA 4.002 4.002 3.939 0.063 RESID 20 (L): CA 58.003 58.003 58.070 -0.067 RESID 20 (L): CB 41.958 41.958 42.093 -0.135 RESID 20 (L): H 7.948 7.948 7.570 0.378 RESID 21 (E): N 118.593 118.593 117.792 0.801 RESID 21 (E): HA 4.086 4.086 4.034 0.052 RESID 21 (E): CA 58.430 58.430 59.271 -0.841 RESID 21 (E): CB 29.672 29.672 29.369 0.303 RESID 21 (E): H 7.564 7.564 8.497 -0.933 RESID 22 (L): N 122.405 122.405 117.928 4.477 RESID 22 (L): HA 3.516 3.516 4.136 -0.620 RESID 22 (L): CA 58.229 58.229 56.343 1.886 RESID 22 (L): CB 37.996 37.996 41.337 -3.341 RESID 22 (L): H 8.148 8.148 6.965 1.183 RESID 23 (E): N 118.202 118.202 119.003 -0.801 RESID 23 (E): HA 4.282 4.282 4.127 0.155 RESID 23 (E): CA 58.816 58.816 58.865 -0.049 RESID 23 (E): CB 28.954 28.954 29.074 -0.120 RESID 23 (E): H 7.853 7.853 7.627 0.226 RESID 24 (K): N 120.955 120.955 120.294 0.661 RESID 24 (K): HA 4.026 4.026 4.043 -0.017 RESID 24 (K): CA 59.854 59.854 59.676 0.178 RESID 24 (K): CB 32.290 32.290 32.266 0.024 RESID 24 (K): H 7.828 7.828 7.478 0.350 RESID 25 (E): N 120.791 120.791 119.457 1.334 RESID 25 (E): HA 4.259 4.259 4.175 0.084 RESID 25 (E): CA 58.720 58.720 59.464 -0.744 RESID 25 (E): CB 28.575 28.575 30.006 -1.431 RESID 25 (E): H 8.153 8.153 8.164 -0.011 RESID 26 (F): N 115.094 115.094 117.883 -2.789 RESID 26 (F): HA 4.492 4.492 4.793 -0.301 RESID 26 (F): CA 56.446 56.446 59.588 -3.142 RESID 26 (F): CB 41.822 41.822 39.354 2.468 RESID 26 (F): H 7.404 7.404 7.547 -0.143 RESID 27 (H): N 115.592 115.592 117.814 -2.222 RESID 27 (H): HA 4.053 4.053 4.332 -0.279 RESID 27 (H): CA 58.490 58.490 58.829 -0.339 RESID 27 (H): CB 28.830 28.830 30.325 -1.495 RESID 27 (H): H 8.057 8.057 7.887 0.170 RESID 28 (C): N 116.364 116.364 115.927 0.437 RESID 28 (C): HA 4.025 4.025 4.337 -0.312 RESID 28 (C): CA 58.623 58.623 59.642 -1.019 RESID 28 (C): CB 29.921 29.921 30.150 -0.229 RESID 28 (C): H 7.972 7.972 7.744 0.228 RESID 29 (K): N 122.054 122.054 119.583 2.471 RESID 29 (K): HA 4.300 4.300 4.060 0.240 RESID 29 (K): CA 56.241 56.241 56.773 -0.532 RESID 29 (K): CB 35.189 35.189 32.807 2.382 RESID 29 (K): H 8.521 8.521 7.637 0.884 RESID 30 (K): N 118.250 118.250 117.195 1.055 RESID 30 (K): HA 3.703 3.703 4.052 -0.349 RESID 30 (K): CA 55.817 55.817 56.117 -0.300 RESID 30 (K): CB 32.454 32.454 34.148 -1.694 RESID 30 (K): H 7.830 7.830 8.295 -0.465 RESID 31 (Y): N 112.854 112.854 115.044 -2.190 RESID 31 (Y): HA 4.480 4.480 4.801 -0.321 RESID 31 (Y): CA 56.372 56.372 56.210 0.162 RESID 31 (Y): CB 41.159 41.159 38.974 2.185 RESID 31 (Y): H 7.294 7.294 7.262 0.032 RESID 32 (L): N 122.615 122.615 124.567 -1.952 RESID 32 (L): HA 4.710 4.710 4.362 0.348 RESID 32 (L): CA 52.902 52.902 54.014 -1.112 RESID 32 (L): CB 44.626 44.626 41.978 2.648 RESID 32 (L): H 8.426 8.426 8.099 0.327 RESID 33 (S): N 119.224 119.224 115.800 3.424 RESID 33 (S): HA 4.583 4.583 4.375 0.208 RESID 33 (S): CA 56.483 56.483 57.718 -1.235 RESID 33 (S): CB 65.258 65.258 64.404 0.854 RESID 33 (S): H 9.322 9.322 8.149 1.173 RESID 34 (L): N 121.601 121.601 120.400 1.201 RESID 34 (L): HA 3.977 3.977 4.106 -0.129 RESID 34 (L): CA 58.871 58.871 58.414 0.457 RESID 34 (L): CB 41.363 41.363 40.925 0.438 RESID 34 (L): H 8.808 8.808 8.662 0.146 RESID 35 (T): N 113.816 113.816 112.840 0.976 RESID 35 (T): HA 3.944 3.944 3.989 -0.045 RESID 35 (T): CA 65.721 65.721 66.288 -0.567 RESID 35 (T): CB 68.367 68.367 68.298 0.069 RESID 35 (T): H 8.104 8.104 8.294 -0.190 RESID 36 (E): N 123.125 123.125 120.654 2.471 RESID 36 (E): HA 3.977 3.977 3.883 0.094 RESID 36 (E): CA 58.878 58.878 59.823 -0.945 RESID 36 (E): CB 30.407 30.407 28.771 1.636 RESID 36 (E): H 7.691 7.691 8.590 -0.899 RESID 37 (R): N 119.258 119.258 119.807 -0.549 RESID 37 (R): HA 3.756 3.756 4.005 -0.249 RESID 37 (R): CA 60.021 60.021 59.180 0.841 RESID 37 (R): CB 30.855 30.855 30.177 0.678 RESID 37 (R): H 8.726 8.726 8.469 0.257 RESID 38 (S): N 113.573 113.573 115.793 -2.220 RESID 38 (S): HA 4.073 4.073 4.057 0.016 RESID 38 (S): CA 61.865 61.865 62.093 -0.228 RESID 38 (S): CB 62.685 62.685 62.680 0.005 RESID 38 (S): H 8.039 8.039 7.838 0.201 RESID 39 (Q): N 121.912 121.912 120.411 1.501 RESID 39 (Q): HA 4.115 4.115 3.891 0.224 RESID 39 (Q): CA 59.085 59.085 59.125 -0.040 RESID 39 (Q): CB 28.167 28.167 28.679 -0.512 RESID 39 (Q): H 8.033 8.033 8.010 0.023 RESID 40 (I): N 121.716 121.716 119.882 1.834 RESID 40 (I): HA 3.879 3.879 3.560 0.319 RESID 40 (I): CA 64.361 64.361 65.219 -0.858 RESID 40 (I): CB 38.129 38.129 37.507 0.622 RESID 40 (I): H 8.205 8.205 8.184 0.021 RESID 41 (A): N 122.005 122.005 123.122 -1.117 RESID 41 (A): HA 3.663 3.663 3.953 -0.290 RESID 41 (A): CA 55.947 55.947 55.299 0.648 RESID 41 (A): CB 17.516 17.516 18.292 -0.776 RESID 41 (A): H 8.301 8.301 8.123 0.178 RESID 42 (H): N 114.193 114.193 117.972 -3.779 RESID 42 (H): HA 4.394 4.394 4.256 0.138 RESID 42 (H): CA 58.649 58.649 58.288 0.360 RESID 42 (H): CB 28.871 28.871 30.020 -1.149 RESID 42 (H): H 8.091 8.091 8.526 -0.435 RESID 43 (A): N 122.121 122.121 123.106 -0.985 RESID 43 (A): HA 4.066 4.066 4.153 -0.087 RESID 43 (A): CA 54.856 54.856 54.930 -0.074 RESID 43 (A): CB 18.317 18.317 18.915 -0.598 RESID 43 (A): H 8.167 8.167 8.589 -0.422 RESID 44 (L): N 114.117 114.117 115.865 -1.748 RESID 44 (L): HA 4.327 4.327 4.523 -0.196 RESID 44 (L): CA 54.171 54.171 54.054 0.117 RESID 44 (L): CB 42.472 42.472 42.341 0.131 RESID 44 (L): H 8.037 8.037 7.637 0.400 RESID 45 (K): N 117.081 117.081 117.228 -0.147 RESID 45 (K): HA 3.948 3.948 3.901 0.047 RESID 45 (K): CA 57.214 57.214 57.491 -0.277 RESID 45 (K): CB 28.359 28.359 31.174 -2.816 RESID 45 (K): H 7.806 7.806 7.518 0.288 RESID 46 (L): N 119.781 119.781 117.886 1.895 RESID 46 (L): HA 4.779 4.779 4.302 0.477 RESID 46 (L): CA 52.375 52.375 55.121 -2.746 RESID 46 (L): CB 47.430 47.430 43.182 4.247 RESID 46 (L): H 8.393 8.393 7.753 0.640 RESID 47 (S): N 114.982 114.982 112.536 2.446 RESID 47 (S): HA 4.772 4.772 4.703 0.069 RESID 47 (S): CA 56.659 56.659 56.508 0.151 RESID 47 (S): CB 64.905 64.905 66.149 -1.244 RESID 47 (S): H 8.817 8.817 8.066 0.751 RESID 48 (E): N 122.917 122.917 123.172 -0.255 RESID 48 (E): HA 3.663 3.663 4.012 -0.349 RESID 48 (E): CA 61.142 61.142 60.236 0.906 RESID 48 (E): CB 28.993 28.993 29.422 -0.430 RESID 48 (E): H 9.232 9.232 9.054 0.178 RESID 49 (V): N 118.250 118.250 119.933 -1.683 RESID 49 (V): HA 3.770 3.770 3.808 -0.038 RESID 49 (V): CA 65.693 65.693 66.588 -0.895 RESID 49 (V): CB 31.820 31.820 31.457 0.363 RESID 49 (V): H 8.015 8.015 8.125 -0.110 RESID 50 (Q): HA 4.155 4.155 4.285 -0.130 RESID 50 (Q): CA 59.241 59.241 58.858 0.383 RESID 50 (Q): CB 29.517 29.517 28.173 1.344 RESID 50 (Q): H 7.714 7.714 7.809 -0.095 RESID 51 (V): N 119.155 119.155 120.608 -1.453 RESID 51 (V): HA 3.693 3.693 3.821 -0.128 RESID 51 (V): CA 67.404 67.404 66.867 0.537 RESID 51 (V): CB 32.193 32.193 30.860 1.333 RESID 51 (V): H 7.705 7.705 8.315 -0.610 RESID 52 (K): N 121.165 121.165 120.891 0.274 RESID 52 (K): HA 4.273 4.273 4.225 0.048 RESID 52 (K): CA 59.846 59.846 59.702 0.144 RESID 52 (K): CB 33.195 33.195 32.513 0.682 RESID 52 (K): H 8.545 8.545 8.139 0.406 RESID 53 (I): N 120.436 120.436 119.305 1.131 RESID 53 (I): HA 3.829 3.829 3.755 0.074 RESID 53 (I): CA 64.231 64.231 65.254 -1.022 RESID 53 (I): CB 37.978 37.978 37.779 0.199 RESID 53 (I): H 8.733 8.733 8.587 0.146 RESID 54 (W): N 122.076 122.076 121.684 0.392 RESID 54 (W): HA 4.014 4.014 4.084 -0.070 RESID 54 (W): CA 63.402 63.402 61.853 1.549 RESID 54 (W): CB 28.857 28.857 29.490 -0.633 RESID 54 (W): H 8.522 8.522 8.010 0.512 RESID 55 (F): N 119.314 119.314 117.818 1.496 RESID 55 (F): HA 3.718 3.718 4.046 -0.328 RESID 55 (F): CA 63.373 63.373 62.866 0.507 RESID 55 (F): CB 39.325 39.325 39.027 0.298 RESID 55 (F): H 9.087 9.087 8.841 0.246 RESID 56 (Q): N 119.067 119.067 118.317 0.750 RESID 56 (Q): HA 3.995 3.995 3.912 0.083 RESID 56 (Q): CA 59.478 59.478 59.710 -0.232 RESID 56 (Q): CB 28.528 28.528 28.491 0.037 RESID 56 (Q): H 8.148 8.148 8.888 -0.740 RESID 57 (N): N 119.662 119.662 118.290 1.372 RESID 57 (N): HA 4.354 4.354 4.414 -0.060 RESID 57 (N): CA 55.317 55.317 55.952 -0.635 RESID 57 (N): CB 37.725 37.725 38.117 -0.392 RESID 57 (N): H 8.396 8.396 8.096 0.300 RESID 58 (R): N 124.411 124.411 119.799 4.612 RESID 58 (R): HA 3.508 3.508 3.634 -0.126 RESID 58 (R): CA 56.145 56.145 58.116 -1.971 RESID 58 (R): CB 27.957 27.957 29.038 -1.081 RESID 58 (R): H 8.454 8.454 7.823 0.631 RESID 59 (R): HA 4.354 4.354 4.449 -0.095 RESID 59 (R): CA 60.459 60.459 59.550 0.909 RESID 59 (R): CB 32.018 32.018 30.339 1.679 RESID 60 (A): N 121.683 121.683 121.870 -0.187 RESID 60 (A): HA 4.195 4.195 4.043 0.152 RESID 60 (A): CA 54.946 54.946 55.400 -0.454 RESID 60 (A): CB 17.671 17.671 17.913 -0.242 RESID 60 (A): H 7.524 7.524 7.837 -0.313 RESID 61 (K): N 118.243 118.243 117.995 0.248 RESID 61 (K): HA 4.026 4.026 3.990 0.036 RESID 61 (K): CA 58.604 58.604 59.459 -0.855 RESID 61 (K): CB 32.727 32.727 32.393 0.334 RESID 61 (K): H 7.352 7.352 7.497 -0.145 RESID 62 (W): N 121.102 121.102 120.434 0.668 RESID 62 (W): HA 4.643 4.643 4.385 0.258 RESID 62 (W): CA 58.923 58.923 60.241 -1.318 RESID 62 (W): CB 29.586 29.586 29.520 0.066 RESID 62 (W): H 7.934 7.934 7.490 0.444 RESID 63 (K): N 118.454 118.454 118.572 -0.118 RESID 63 (K): HA 3.657 3.657 3.439 0.218 RESID 63 (K): CA 57.708 57.708 59.819 -2.111 RESID 63 (K): CB 32.673 32.673 32.070 0.603 RESID 63 (K): H 8.328 8.328 8.554 -0.226 RESID 64 (R): N 119.371 119.371 116.369 3.002 RESID 64 (R): HA 4.094 4.094 4.093 0.001 RESID 64 (R): CA 57.575 57.575 58.591 -1.016 RESID 64 (R): CB 30.042 30.042 29.765 0.277 RESID 64 (R): H 7.605 7.605 7.791 -0.186 RESID 65 (I): N 120.717 120.717 119.911 0.806 RESID 65 (I): HA 3.994 3.994 3.954 0.040 RESID 65 (I): CA 62.122 62.122 64.171 -2.049 RESID 65 (I): CB 38.200 38.200 38.578 -0.378 RESID 65 (I): H 7.933 7.933 7.466 0.467 RESID 66 (K): N 123.684 123.684 120.031 3.653 RESID 66 (K): HA 4.140 4.140 4.058 0.082 RESID 66 (K): CA 56.691 56.691 58.314 -1.623 RESID 66 (K): CB 32.356 32.356 31.375 0.981 RESID 66 (K): H 8.180 8.180 8.061 0.119 RESID 67 (A): N 123.678 123.678 120.508 3.170 RESID 67 (A): HA 4.274 4.274 4.231 0.043 RESID 67 (A): CA 52.548 52.548 52.255 0.293 RESID 67 (A): CB 19.080 19.080 19.052 0.028 RESID 67 (A): H 7.959 7.959 7.808 0.151 RESID 68 (G): N 107.345 107.345 107.479 -0.134 RESID 68 (G): CA 45.274 45.274 44.901 0.372 RESID 68 (G): H 8.157 8.157 7.886 0.271 RESID 69 (N): N 118.854 118.854 117.507 1.347 RESID 69 (N): HA 4.757 4.757 4.857 -0.100 RESID 69 (N): CA 53.066 53.066 53.110 -0.044 RESID 69 (N): CB 38.948 38.948 40.414 -1.466 RESID 69 (N): H 8.230 8.230 8.107 0.123 RESID 70 (V): N 119.499 119.499 120.851 -1.352 RESID 70 (V): HA 4.206 4.206 4.344 -0.138 RESID 70 (V): CA 62.062 62.062 62.255 -0.194 RESID 70 (V): CB 32.804 32.804 30.797 2.007 RESID 70 (V): H 8.109 8.109 8.776 -0.667 N HA C CA CB H RESID 4 (G): -0.507 ----- ----- 0.526 ----- -0.013 RESID 5 (G): 1.603 ----- ----- -0.755 ----- 0.709 RESID 6 (K): 1.292 -0.562 ----- 0.876 0.603 -0.154 RESID 7 (S): 2.423 0.530 ----- -2.500 0.795 -0.162 RESID 8 (R): 4.647 0.369 ----- -1.898 0.648 0.141 RESID 9 (R): 6.731 -0.422 ----- 2.064 -1.669 0.116 RESID 10 (R): 0.227 -0.010 ----- -1.198 1.972 -0.298 RESID 11 (R): -0.688 -0.110 ----- -0.116 -1.089 -0.120 RESID 12 (T): 2.914 -0.339 ----- 0.239 -0.288 0.646 RESID 13 (A): 2.872 0.244 ----- -1.717 0.773 -0.180 RESID 14 (F): 5.999 0.263 ----- 0.457 -0.799 0.276 RESID 15 (T): 4.826 -0.408 ----- 0.886 -0.465 1.041 RESID 16 (S): 2.315 -0.443 ----- 1.210 -1.603 0.454 RESID 17 (E): -1.987 -0.077 ----- 1.274 -0.466 1.026 RESID 18 (Q): 0.277 -0.214 ----- 0.184 -0.613 -0.437 RESID 19 (L): -0.767 -0.205 ----- 1.178 -0.762 0.556 RESID 20 (L): -1.280 0.063 ----- -0.067 -0.135 0.378 RESID 21 (E): 0.801 0.052 ----- -0.841 0.303 -0.933 RESID 22 (L): 4.477 -0.620 ----- 1.886 -3.341 1.183 RESID 23 (E): -0.801 0.155 ----- -0.049 -0.120 0.226 RESID 24 (K): 0.661 -0.017 ----- 0.178 0.024 0.350 RESID 25 (E): 1.334 0.084 ----- -0.744 -1.431 -0.011 RESID 26 (F): -2.789 -0.301 ----- -3.142 2.468 -0.143 RESID 27 (H): -2.222 -0.279 ----- -0.339 -1.495 0.170 RESID 28 (C): 0.437 -0.312 ----- -1.019 -0.229 0.228 RESID 29 (K): 2.471 0.240 ----- -0.532 2.382 0.884 RESID 30 (K): 1.055 -0.349 ----- -0.300 -1.694 -0.465 RESID 31 (Y): -2.190 -0.321 ----- 0.162 2.185 0.032 RESID 32 (L): -1.952 0.348 ----- -1.112 2.648 0.327 RESID 33 (S): 3.424 0.208 ----- -1.235 0.854 1.173 RESID 34 (L): 1.201 -0.129 ----- 0.457 0.438 0.146 RESID 35 (T): 0.976 -0.045 ----- -0.567 0.069 -0.190 RESID 36 (E): 2.471 0.094 ----- -0.945 1.636 -0.899 RESID 37 (R): -0.549 -0.249 ----- 0.841 0.678 0.257 RESID 38 (S): -2.220 0.016 ----- -0.228 0.005 0.201 RESID 39 (Q): 1.501 0.224 ----- -0.040 -0.512 0.023 RESID 40 (I): 1.834 0.319 ----- -0.858 0.622 0.021 RESID 41 (A): -1.117 -0.290 ----- 0.648 -0.776 0.178 RESID 42 (H): -3.779 0.138 ----- 0.360 -1.149 -0.435 RESID 43 (A): -0.985 -0.087 ----- -0.074 -0.598 -0.422 RESID 44 (L): -1.748 -0.196 ----- 0.117 0.131 0.400 RESID 45 (K): -0.147 0.047 ----- -0.277 -2.816 0.288 RESID 46 (L): 1.895 0.477 ----- -2.746 4.247 0.640 RESID 47 (S): 2.446 0.069 ----- 0.151 -1.244 0.751 RESID 48 (E): -0.255 -0.349 ----- 0.906 -0.430 0.178 RESID 49 (V): -1.683 -0.038 ----- -0.895 0.363 -0.110 RESID 50 (Q): ----- -0.130 ----- 0.383 1.344 -0.095 RESID 51 (V): -1.453 -0.128 ----- 0.537 1.333 -0.610 RESID 52 (K): 0.274 0.048 ----- 0.144 0.682 0.406 RESID 53 (I): 1.131 0.074 ----- -1.022 0.199 0.146 RESID 54 (W): 0.392 -0.070 ----- 1.549 -0.633 0.512 RESID 55 (F): 1.496 -0.328 ----- 0.507 0.298 0.246 RESID 56 (Q): 0.750 0.083 ----- -0.232 0.037 -0.740 RESID 57 (N): 1.372 -0.060 ----- -0.635 -0.392 0.300 RESID 58 (R): 4.612 -0.126 ----- -1.971 -1.081 0.631 RESID 59 (R): ----- -0.095 ----- 0.909 1.679 ----- RESID 60 (A): -0.187 0.152 ----- -0.454 -0.242 -0.313 RESID 61 (K): 0.248 0.036 ----- -0.855 0.334 -0.145 RESID 62 (W): 0.668 0.258 ----- -1.318 0.066 0.444 RESID 63 (K): -0.118 0.218 ----- -2.111 0.603 -0.226 RESID 64 (R): 3.002 0.001 ----- -1.016 0.277 -0.186 RESID 65 (I): 0.806 0.040 ----- -2.049 -0.378 0.467 RESID 66 (K): 3.653 0.082 ----- -1.623 0.981 0.119 RESID 67 (A): 3.170 0.043 ----- 0.293 0.028 0.151 RESID 68 (G): -0.134 ----- ----- 0.372 ----- 0.271 RESID 69 (N): 1.347 -0.100 ----- -0.044 -1.466 0.123 RESID 70 (V): -1.352 -0.138 ----- -0.194 2.007 -0.667 DATA CS_STAT_INFO N RMS: 2.313 ppm Count: 65 Average Difference: -0.848 +/- 2.168 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 65 Average Difference: 0.040 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 68 Average Difference: 0.262 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 65 Average Difference: -0.079 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 66 Average Difference: -0.134 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.440 4.440 4.486 -0.046 RESID 3 (P): CA 63.301 63.301 63.037 0.264 RESID 3 (P): CB 31.870 31.870 32.419 -0.549 RESID 4 (G): N 109.613 109.613 105.926 3.687 RESID 4 (G): CA 45.244 45.244 44.125 1.119 RESID 4 (G): H 8.536 8.536 7.692 0.844 RESID 5 (G): N 108.797 108.797 107.952 0.845 RESID 5 (G): CA 45.252 45.252 44.674 0.578 RESID 5 (G): H 8.298 8.298 8.187 0.111 RESID 6 (K): N 120.988 120.988 122.290 -1.302 RESID 6 (K): HA 3.947 3.947 4.534 -0.587 RESID 6 (K): CA 57.258 57.258 55.765 1.493 RESID 6 (K): CB 32.910 32.910 32.666 0.244 RESID 6 (K): H 8.313 8.313 8.197 0.116 RESID 7 (S): N 116.912 116.912 115.612 1.300 RESID 7 (S): HA 4.420 4.420 4.524 -0.104 RESID 7 (S): CA 58.338 58.338 58.295 0.043 RESID 7 (S): CB 63.540 63.540 64.534 -0.994 RESID 7 (S): H 8.345 8.345 7.998 0.347 RESID 8 (R): N 123.496 123.496 121.255 2.241 RESID 8 (R): HA 4.339 4.339 4.063 0.276 RESID 8 (R): CA 56.038 56.038 56.218 -0.180 RESID 8 (R): CB 30.596 30.596 28.144 2.452 RESID 8 (R): H 8.410 8.410 8.508 -0.098 RESID 9 (R): N 122.569 122.569 120.381 2.188 RESID 9 (R): HA 4.308 4.308 4.156 0.152 RESID 9 (R): CA 55.979 55.979 57.114 -1.135 RESID 9 (R): CB 30.700 30.700 30.676 0.024 RESID 9 (R): H 8.340 8.340 8.606 -0.266 RESID 10 (R): N 123.464 123.464 113.928 9.536 RESID 10 (R): HA 4.328 4.328 3.970 0.358 RESID 10 (R): CA 55.926 55.926 57.629 -1.703 RESID 10 (R): CB 30.821 30.821 28.543 2.278 RESID 10 (R): H 8.457 8.457 8.451 0.006 RESID 11 (R): N 123.477 123.477 119.241 4.236 RESID 11 (R): HA 4.389 4.389 4.449 -0.060 RESID 11 (R): CA 55.969 55.969 55.324 0.645 RESID 11 (R): CB 30.839 30.839 32.313 -1.474 RESID 11 (R): H 8.540 8.540 7.680 0.860 RESID 12 (T): N 116.338 116.338 114.919 1.419 RESID 12 (T): HA 4.289 4.289 4.059 0.230 RESID 12 (T): CA 61.393 61.393 62.876 -1.483 RESID 12 (T): CB 69.660 69.660 68.500 1.160 RESID 12 (T): H 8.249 8.249 8.275 -0.026 RESID 13 (A): N 127.182 127.182 128.158 -0.976 RESID 13 (A): HA 4.305 4.305 3.736 0.569 RESID 13 (A): CA 52.024 52.024 53.967 -1.943 RESID 13 (A): CB 19.654 19.654 18.250 1.404 RESID 13 (A): H 8.275 8.275 8.445 -0.170 RESID 14 (F): N 118.661 118.661 117.025 1.636 RESID 14 (F): HA 4.963 4.963 5.137 -0.174 RESID 14 (F): CA 56.258 56.258 55.220 1.038 RESID 14 (F): CB 40.719 40.719 41.475 -0.756 RESID 14 (F): H 8.060 8.060 7.991 0.069 RESID 15 (T): N 113.672 113.672 109.656 4.016 RESID 15 (T): HA 4.522 4.522 4.874 -0.352 RESID 15 (T): CA 60.272 60.272 59.714 0.558 RESID 15 (T): CB 70.919 70.919 71.730 -0.811 RESID 15 (T): H 9.139 9.139 7.732 1.407 RESID 16 (S): N 116.722 116.722 115.702 1.020 RESID 16 (S): HA 3.934 3.934 4.088 -0.154 RESID 16 (S): CA 62.071 62.071 61.796 0.275 RESID 16 (S): CB 61.814 61.814 63.065 -1.251 RESID 16 (S): H 9.094 9.094 8.768 0.326 RESID 17 (E): N 120.784 120.784 122.123 -1.339 RESID 17 (E): HA 4.022 4.022 4.015 0.007 RESID 17 (E): CA 60.127 60.127 59.502 0.625 RESID 17 (E): CB 29.108 29.108 29.315 -0.207 RESID 17 (E): H 8.673 8.673 7.946 0.727 RESID 18 (Q): N 118.707 118.707 119.133 -0.426 RESID 18 (Q): HA 3.809 3.809 3.925 -0.116 RESID 18 (Q): CA 58.961 58.961 59.001 -0.040 RESID 18 (Q): CB 27.980 27.980 28.940 -0.960 RESID 18 (Q): H 7.748 7.748 7.634 0.114 RESID 19 (L): N 117.129 117.129 118.183 -1.054 RESID 19 (L): HA 3.629 3.629 3.686 -0.057 RESID 19 (L): CA 57.795 57.795 56.841 0.954 RESID 19 (L): CB 41.611 41.611 41.717 -0.106 RESID 19 (L): H 8.109 8.109 8.224 -0.115 RESID 20 (L): N 119.459 119.459 120.555 -1.096 RESID 20 (L): HA 4.002 4.002 4.093 -0.091 RESID 20 (L): CA 58.003 58.003 57.715 0.288 RESID 20 (L): CB 41.958 41.958 41.546 0.412 RESID 20 (L): H 7.948 7.948 7.434 0.514 RESID 21 (E): N 118.593 118.593 118.105 0.488 RESID 21 (E): HA 4.086 4.086 4.047 0.039 RESID 21 (E): CA 58.430 58.430 58.909 -0.479 RESID 21 (E): CB 29.672 29.672 29.439 0.233 RESID 21 (E): H 7.564 7.564 8.313 -0.749 RESID 22 (L): N 122.405 122.405 118.754 3.651 RESID 22 (L): HA 3.516 3.516 4.050 -0.534 RESID 22 (L): CA 58.229 58.229 57.195 1.034 RESID 22 (L): CB 37.996 37.996 41.187 -3.191 RESID 22 (L): H 8.148 8.148 7.291 0.857 RESID 23 (E): N 118.202 118.202 119.087 -0.885 RESID 23 (E): HA 4.282 4.282 4.162 0.120 RESID 23 (E): CA 58.816 58.816 59.096 -0.280 RESID 23 (E): CB 28.954 28.954 28.958 -0.004 RESID 23 (E): H 7.853 7.853 7.593 0.260 RESID 24 (K): N 120.955 120.955 120.648 0.307 RESID 24 (K): HA 4.026 4.026 4.018 0.008 RESID 24 (K): CA 59.854 59.854 59.988 -0.134 RESID 24 (K): CB 32.290 32.290 32.357 -0.067 RESID 24 (K): H 7.828 7.828 7.787 0.041 RESID 25 (E): N 120.791 120.791 118.653 2.138 RESID 25 (E): HA 4.259 4.259 4.243 0.016 RESID 25 (E): CA 58.720 58.720 58.474 0.246 RESID 25 (E): CB 28.575 28.575 29.702 -1.127 RESID 25 (E): H 8.153 8.153 7.853 0.300 RESID 26 (F): N 115.094 115.094 118.059 -2.965 RESID 26 (F): HA 4.492 4.492 4.693 -0.201 RESID 26 (F): CA 56.446 56.446 57.353 -0.907 RESID 26 (F): CB 41.822 41.822 38.535 3.287 RESID 26 (F): H 7.404 7.404 7.853 -0.449 RESID 27 (H): N 115.592 115.592 118.840 -3.248 RESID 27 (H): HA 4.053 4.053 4.327 -0.274 RESID 27 (H): CA 58.490 58.490 59.727 -1.237 RESID 27 (H): CB 28.830 28.830 30.760 -1.930 RESID 27 (H): H 8.057 8.057 7.614 0.443 RESID 28 (C): N 116.364 116.364 116.092 0.272 RESID 28 (C): HA 4.025 4.025 4.372 -0.347 RESID 28 (C): CA 58.623 58.623 60.382 -1.759 RESID 28 (C): CB 29.921 29.921 27.570 2.351 RESID 28 (C): H 7.972 7.972 8.527 -0.555 RESID 29 (K): N 122.054 122.054 119.902 2.152 RESID 29 (K): HA 4.300 4.300 4.250 0.050 RESID 29 (K): CA 56.241 56.241 55.465 0.776 RESID 29 (K): CB 35.189 35.189 33.532 1.657 RESID 29 (K): H 8.521 8.521 8.010 0.511 RESID 30 (K): N 118.250 118.250 117.815 0.435 RESID 30 (K): HA 3.703 3.703 4.164 -0.461 RESID 30 (K): CA 55.817 55.817 56.492 -0.675 RESID 30 (K): CB 32.454 32.454 33.037 -0.583 RESID 30 (K): H 7.830 7.830 8.133 -0.303 RESID 31 (Y): N 112.854 112.854 114.906 -2.052 RESID 31 (Y): HA 4.480 4.480 5.099 -0.619 RESID 31 (Y): CA 56.372 56.372 56.011 0.361 RESID 31 (Y): CB 41.159 41.159 39.532 1.627 RESID 31 (Y): H 7.294 7.294 7.094 0.200 RESID 32 (L): N 122.615 122.615 120.571 2.044 RESID 32 (L): HA 4.710 4.710 4.828 -0.118 RESID 32 (L): CA 52.902 52.902 53.462 -0.559 RESID 32 (L): CB 44.626 44.626 44.769 -0.143 RESID 32 (L): H 8.426 8.426 8.372 0.054 RESID 33 (S): N 119.224 119.224 116.357 2.867 RESID 33 (S): HA 4.583 4.583 4.474 0.109 RESID 33 (S): CA 56.483 56.483 57.528 -1.045 RESID 33 (S): CB 65.258 65.258 64.259 0.999 RESID 33 (S): H 9.322 9.322 8.666 0.656 RESID 34 (L): N 121.601 121.601 121.468 0.133 RESID 34 (L): HA 3.977 3.977 4.114 -0.137 RESID 34 (L): CA 58.871 58.871 57.759 1.112 RESID 34 (L): CB 41.363 41.363 42.154 -0.791 RESID 34 (L): H 8.808 8.808 8.743 0.065 RESID 35 (T): N 113.816 113.816 114.529 -0.713 RESID 35 (T): HA 3.944 3.944 4.078 -0.134 RESID 35 (T): CA 65.721 65.721 66.252 -0.531 RESID 35 (T): CB 68.367 68.367 68.390 -0.023 RESID 35 (T): H 8.104 8.104 7.973 0.131 RESID 36 (E): N 123.125 123.125 121.248 1.877 RESID 36 (E): HA 3.977 3.977 4.025 -0.048 RESID 36 (E): CA 58.878 58.878 59.837 -0.959 RESID 36 (E): CB 30.407 30.407 29.011 1.397 RESID 36 (E): H 7.691 7.691 8.824 -1.133 RESID 37 (R): N 119.258 119.258 119.302 -0.044 RESID 37 (R): HA 3.756 3.756 3.872 -0.116 RESID 37 (R): CA 60.021 60.021 59.252 0.769 RESID 37 (R): CB 30.855 30.855 30.122 0.733 RESID 37 (R): H 8.726 8.726 7.619 1.107 RESID 38 (S): N 113.573 113.573 114.692 -1.119 RESID 38 (S): HA 4.073 4.073 4.107 -0.034 RESID 38 (S): CA 61.865 61.865 61.391 0.474 RESID 38 (S): CB 62.685 62.685 62.687 -0.002 RESID 38 (S): H 8.039 8.039 7.677 0.362 RESID 39 (Q): N 121.912 121.912 121.053 0.859 RESID 39 (Q): HA 4.115 4.115 3.871 0.244 RESID 39 (Q): CA 59.085 59.085 59.128 -0.043 RESID 39 (Q): CB 28.167 28.167 28.765 -0.598 RESID 39 (Q): H 8.033 8.033 7.577 0.456 RESID 40 (I): N 121.716 121.716 120.236 1.480 RESID 40 (I): HA 3.879 3.879 3.633 0.246 RESID 40 (I): CA 64.361 64.361 65.376 -1.015 RESID 40 (I): CB 38.129 38.129 37.626 0.503 RESID 40 (I): H 8.205 8.205 7.883 0.322 RESID 41 (A): N 122.005 122.005 122.814 -0.809 RESID 41 (A): HA 3.663 3.663 3.932 -0.269 RESID 41 (A): CA 55.947 55.947 55.293 0.654 RESID 41 (A): CB 17.516 17.516 18.068 -0.552 RESID 41 (A): H 8.301 8.301 7.918 0.383 RESID 42 (H): N 114.193 114.193 118.638 -4.445 RESID 42 (H): HA 4.394 4.394 4.150 0.244 RESID 42 (H): CA 58.649 58.649 58.808 -0.159 RESID 42 (H): CB 28.871 28.871 29.948 -1.077 RESID 42 (H): H 8.091 8.091 8.582 -0.491 RESID 43 (A): N 122.121 122.121 122.308 -0.187 RESID 43 (A): HA 4.066 4.066 4.113 -0.047 RESID 43 (A): CA 54.856 54.856 54.879 -0.023 RESID 43 (A): CB 18.317 18.317 18.727 -0.410 RESID 43 (A): H 8.167 8.167 8.292 -0.125 RESID 44 (L): N 114.117 114.117 115.049 -0.932 RESID 44 (L): HA 4.327 4.327 4.289 0.038 RESID 44 (L): CA 54.171 54.171 54.654 -0.483 RESID 44 (L): CB 42.472 42.472 42.584 -0.112 RESID 44 (L): H 8.037 8.037 7.748 0.289 RESID 45 (K): N 117.081 117.081 119.315 -2.234 RESID 45 (K): HA 3.948 3.948 3.982 -0.034 RESID 45 (K): CA 57.214 57.214 56.849 0.366 RESID 45 (K): CB 28.359 28.359 30.261 -1.901 RESID 45 (K): H 7.806 7.806 7.755 0.051 RESID 46 (L): N 119.781 119.781 119.947 -0.166 RESID 46 (L): HA 4.779 4.779 4.578 0.201 RESID 46 (L): CA 52.375 52.375 53.147 -0.772 RESID 46 (L): CB 47.430 47.430 45.280 2.150 RESID 46 (L): H 8.393 8.393 8.156 0.237 RESID 47 (S): N 114.982 114.982 114.218 0.764 RESID 47 (S): HA 4.772 4.772 4.708 0.064 RESID 47 (S): CA 56.659 56.659 57.286 -0.627 RESID 47 (S): CB 64.905 64.905 65.213 -0.308 RESID 47 (S): H 8.817 8.817 8.299 0.518 RESID 48 (E): N 122.917 122.917 122.596 0.321 RESID 48 (E): HA 3.663 3.663 3.968 -0.305 RESID 48 (E): CA 61.142 61.142 60.330 0.812 RESID 48 (E): CB 28.993 28.993 29.431 -0.438 RESID 48 (E): H 9.232 9.232 8.923 0.309 RESID 49 (V): N 118.250 118.250 119.140 -0.890 RESID 49 (V): HA 3.770 3.770 3.849 -0.079 RESID 49 (V): CA 65.693 65.693 66.283 -0.590 RESID 49 (V): CB 31.820 31.820 31.099 0.721 RESID 49 (V): H 8.015 8.015 8.265 -0.250 RESID 50 (Q): HA 4.155 4.155 4.210 -0.055 RESID 50 (Q): CA 59.241 59.241 59.306 -0.065 RESID 50 (Q): CB 29.517 29.517 28.419 1.098 RESID 50 (Q): H 7.714 7.714 7.752 -0.038 RESID 51 (V): N 119.155 119.155 120.433 -1.278 RESID 51 (V): HA 3.693 3.693 3.912 -0.219 RESID 51 (V): CA 67.404 67.404 66.306 1.098 RESID 51 (V): CB 32.193 32.193 30.962 1.231 RESID 51 (V): H 7.705 7.705 7.991 -0.286 RESID 52 (K): N 121.165 121.165 120.892 0.273 RESID 52 (K): HA 4.273 4.273 4.016 0.257 RESID 52 (K): CA 59.846 59.846 60.070 -0.224 RESID 52 (K): CB 33.195 33.195 32.426 0.769 RESID 52 (K): H 8.545 8.545 8.129 0.416 RESID 53 (I): N 120.436 120.436 118.990 1.446 RESID 53 (I): HA 3.829 3.829 3.767 0.062 RESID 53 (I): CA 64.231 64.231 65.171 -0.940 RESID 53 (I): CB 37.978 37.978 37.934 0.044 RESID 53 (I): H 8.733 8.733 8.505 0.228 RESID 54 (W): N 122.076 122.076 121.457 0.619 RESID 54 (W): HA 4.014 4.014 4.148 -0.134 RESID 54 (W): CA 63.402 63.402 61.707 1.695 RESID 54 (W): CB 28.857 28.857 29.529 -0.672 RESID 54 (W): H 8.522 8.522 7.800 0.722 RESID 55 (F): N 119.314 119.314 118.227 1.087 RESID 55 (F): HA 3.718 3.718 3.867 -0.149 RESID 55 (F): CA 63.373 63.373 62.678 0.695 RESID 55 (F): CB 39.325 39.325 38.588 0.737 RESID 55 (F): H 9.087 9.087 9.221 -0.134 RESID 56 (Q): N 119.067 119.067 118.706 0.361 RESID 56 (Q): HA 3.995 3.995 3.947 0.048 RESID 56 (Q): CA 59.478 59.478 59.472 0.006 RESID 56 (Q): CB 28.528 28.528 28.389 0.139 RESID 56 (Q): H 8.148 8.148 8.600 -0.452 RESID 57 (N): N 119.662 119.662 118.085 1.577 RESID 57 (N): HA 4.354 4.354 4.437 -0.083 RESID 57 (N): CA 55.317 55.317 55.868 -0.551 RESID 57 (N): CB 37.725 37.725 38.098 -0.373 RESID 57 (N): H 8.396 8.396 7.851 0.545 RESID 58 (R): N 124.411 124.411 120.669 3.742 RESID 58 (R): HA 3.508 3.508 3.583 -0.075 RESID 58 (R): CA 56.145 56.145 58.849 -2.704 RESID 58 (R): CB 27.957 27.957 29.209 -1.252 RESID 58 (R): H 8.454 8.454 7.668 0.786 RESID 59 (R): HA 4.354 4.354 4.146 0.208 RESID 59 (R): CA 60.459 60.459 59.417 1.042 RESID 59 (R): CB 32.018 32.018 29.860 2.158 RESID 60 (A): N 121.683 121.683 122.714 -1.031 RESID 60 (A): HA 4.195 4.195 4.065 0.130 RESID 60 (A): CA 54.946 54.946 55.119 -0.173 RESID 60 (A): CB 17.671 17.671 18.109 -0.438 RESID 60 (A): H 7.524 7.524 8.024 -0.500 RESID 61 (K): N 118.243 118.243 118.731 -0.488 RESID 61 (K): HA 4.026 4.026 3.989 0.037 RESID 61 (K): CA 58.604 58.604 59.084 -0.479 RESID 61 (K): CB 32.727 32.727 32.395 0.332 RESID 61 (K): H 7.352 7.352 7.802 -0.450 RESID 62 (W): N 121.102 121.102 121.583 -0.481 RESID 62 (W): HA 4.643 4.643 4.365 0.278 RESID 62 (W): CA 58.923 58.923 61.123 -2.200 RESID 62 (W): CB 29.586 29.586 29.659 -0.073 RESID 62 (W): H 7.934 7.934 8.162 -0.228 RESID 63 (K): N 118.454 118.454 116.546 1.908 RESID 63 (K): HA 3.657 3.657 3.689 -0.032 RESID 63 (K): CA 57.708 57.708 58.665 -0.957 RESID 63 (K): CB 32.673 32.673 31.869 0.804 RESID 63 (K): H 8.328 8.328 7.959 0.369 RESID 64 (R): N 119.371 119.371 116.997 2.374 RESID 64 (R): HA 4.094 4.094 4.300 -0.206 RESID 64 (R): CA 57.575 57.575 55.676 1.899 RESID 64 (R): CB 30.042 30.042 30.582 -0.540 RESID 64 (R): H 7.605 7.605 7.689 -0.084 RESID 65 (I): N 120.717 120.717 119.262 1.455 RESID 65 (I): HA 3.994 3.994 3.725 0.269 RESID 65 (I): CA 62.122 62.122 64.570 -2.448 RESID 65 (I): CB 38.200 38.200 38.703 -0.503 RESID 65 (I): H 7.933 7.933 7.454 0.479 RESID 66 (K): N 123.684 123.684 119.346 4.338 RESID 66 (K): HA 4.140 4.140 3.912 0.228 RESID 66 (K): CA 56.691 56.691 57.638 -0.947 RESID 66 (K): CB 32.356 32.356 31.628 0.728 RESID 66 (K): H 8.180 8.180 7.608 0.572 RESID 67 (A): N 123.678 123.678 129.096 -5.418 RESID 67 (A): HA 4.274 4.274 3.887 0.387 RESID 67 (A): CA 52.548 52.548 53.595 -1.047 RESID 67 (A): CB 19.080 19.080 17.455 1.625 RESID 67 (A): H 7.959 7.959 8.753 -0.794 RESID 68 (G): N 107.345 107.345 107.284 0.061 RESID 68 (G): CA 45.274 45.274 45.243 0.031 RESID 68 (G): H 8.157 8.157 8.136 0.021 RESID 69 (N): N 118.854 118.854 122.715 -3.861 RESID 69 (N): HA 4.757 4.757 4.368 0.389 RESID 69 (N): CA 53.066 53.066 53.620 -0.554 RESID 69 (N): CB 38.948 38.948 38.403 0.545 RESID 69 (N): H 8.230 8.230 8.702 -0.472 RESID 70 (V): N 119.499 119.499 115.296 4.203 RESID 70 (V): HA 4.206 4.206 3.656 0.550 RESID 70 (V): CA 62.062 62.062 63.638 -1.576 RESID 70 (V): CB 32.804 32.804 31.302 1.502 RESID 70 (V): H 8.109 8.109 8.022 0.087 N HA C CA CB H RESID 4 (G): 3.687 ----- ----- 1.119 ----- 0.844 RESID 5 (G): 0.845 ----- ----- 0.578 ----- 0.111 RESID 6 (K): -1.302 -0.587 ----- 1.493 0.244 0.116 RESID 7 (S): 1.300 -0.104 ----- 0.043 -0.994 0.347 RESID 8 (R): 2.241 0.276 ----- -0.180 2.452 -0.098 RESID 9 (R): 2.188 0.152 ----- -1.135 0.024 -0.266 RESID 10 (R): 9.536 0.358 ----- -1.703 2.278 0.006 RESID 11 (R): 4.236 -0.060 ----- 0.645 -1.474 0.860 RESID 12 (T): 1.419 0.230 ----- -1.483 1.160 -0.026 RESID 13 (A): -0.976 0.569 ----- -1.943 1.404 -0.170 RESID 14 (F): 1.636 -0.174 ----- 1.038 -0.756 0.069 RESID 15 (T): 4.016 -0.352 ----- 0.558 -0.811 1.407 RESID 16 (S): 1.020 -0.154 ----- 0.275 -1.251 0.326 RESID 17 (E): -1.339 0.007 ----- 0.625 -0.207 0.727 RESID 18 (Q): -0.426 -0.116 ----- -0.040 -0.960 0.114 RESID 19 (L): -1.054 -0.057 ----- 0.954 -0.106 -0.115 RESID 20 (L): -1.096 -0.091 ----- 0.288 0.412 0.514 RESID 21 (E): 0.488 0.039 ----- -0.479 0.233 -0.749 RESID 22 (L): 3.651 -0.534 ----- 1.034 -3.191 0.857 RESID 23 (E): -0.885 0.120 ----- -0.280 -0.004 0.260 RESID 24 (K): 0.307 0.008 ----- -0.134 -0.067 0.041 RESID 25 (E): 2.138 0.016 ----- 0.246 -1.127 0.300 RESID 26 (F): -2.965 -0.201 ----- -0.907 3.287 -0.449 RESID 27 (H): -3.248 -0.274 ----- -1.237 -1.930 0.443 RESID 28 (C): 0.272 -0.347 ----- -1.759 2.351 -0.555 RESID 29 (K): 2.152 0.050 ----- 0.776 1.657 0.511 RESID 30 (K): 0.435 -0.461 ----- -0.675 -0.583 -0.303 RESID 31 (Y): -2.052 -0.619 ----- 0.361 1.627 0.200 RESID 32 (L): 2.044 -0.118 ----- -0.559 -0.143 0.054 RESID 33 (S): 2.867 0.109 ----- -1.045 0.999 0.656 RESID 34 (L): 0.133 -0.137 ----- 1.112 -0.791 0.065 RESID 35 (T): -0.713 -0.134 ----- -0.531 -0.023 0.131 RESID 36 (E): 1.877 -0.048 ----- -0.959 1.397 -1.133 RESID 37 (R): -0.044 -0.116 ----- 0.769 0.733 1.107 RESID 38 (S): -1.119 -0.034 ----- 0.474 -0.002 0.362 RESID 39 (Q): 0.859 0.244 ----- -0.043 -0.598 0.456 RESID 40 (I): 1.480 0.246 ----- -1.015 0.503 0.322 RESID 41 (A): -0.809 -0.269 ----- 0.654 -0.552 0.383 RESID 42 (H): -4.445 0.244 ----- -0.159 -1.077 -0.491 RESID 43 (A): -0.187 -0.047 ----- -0.023 -0.410 -0.125 RESID 44 (L): -0.932 0.038 ----- -0.483 -0.112 0.289 RESID 45 (K): -2.234 -0.034 ----- 0.366 -1.901 0.051 RESID 46 (L): -0.166 0.201 ----- -0.772 2.150 0.237 RESID 47 (S): 0.764 0.064 ----- -0.627 -0.308 0.518 RESID 48 (E): 0.321 -0.305 ----- 0.812 -0.438 0.309 RESID 49 (V): -0.890 -0.079 ----- -0.590 0.721 -0.250 RESID 50 (Q): ----- -0.055 ----- -0.065 1.098 -0.038 RESID 51 (V): -1.278 -0.219 ----- 1.098 1.231 -0.286 RESID 52 (K): 0.273 0.257 ----- -0.224 0.769 0.416 RESID 53 (I): 1.446 0.062 ----- -0.940 0.044 0.228 RESID 54 (W): 0.619 -0.134 ----- 1.695 -0.672 0.722 RESID 55 (F): 1.087 -0.149 ----- 0.695 0.737 -0.134 RESID 56 (Q): 0.361 0.048 ----- 0.006 0.139 -0.452 RESID 57 (N): 1.577 -0.083 ----- -0.551 -0.373 0.545 RESID 58 (R): 3.742 -0.075 ----- -2.704 -1.252 0.786 RESID 59 (R): ----- 0.208 ----- 1.042 2.158 ----- RESID 60 (A): -1.031 0.130 ----- -0.173 -0.438 -0.500 RESID 61 (K): -0.488 0.037 ----- -0.479 0.332 -0.450 RESID 62 (W): -0.481 0.278 ----- -2.200 -0.073 -0.228 RESID 63 (K): 1.908 -0.032 ----- -0.957 0.804 0.369 RESID 64 (R): 2.374 -0.206 ----- 1.899 -0.540 -0.084 RESID 65 (I): 1.455 0.269 ----- -2.448 -0.503 0.479 RESID 66 (K): 4.338 0.228 ----- -0.947 0.728 0.572 RESID 67 (A): -5.418 0.387 ----- -1.047 1.625 -0.794 RESID 68 (G): 0.061 ----- ----- 0.031 ----- 0.021 RESID 69 (N): -3.861 0.389 ----- -0.554 0.545 -0.472 RESID 70 (V): 4.203 0.550 ----- -1.576 1.502 0.087 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 65 Average Difference: -0.553 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 65 Average Difference: 0.010 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 68 Average Difference: 0.186 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 65 Average Difference: -0.171 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 66 Average Difference: -0.137 +/- 0.470 ppm