For BMRB entry 18917: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 126.999 -1.285 RESID 22 (A): H 7.847 7.847 8.621 -0.774 RESID 23 (A): HA 4.092 4.092 4.439 -0.347 RESID 23 (A): C 173.419 173.419 177.056 -3.637 RESID 23 (A): CA 51.518 51.518 52.206 -0.688 RESID 23 (A): CB 20.627 20.627 19.311 1.315 RESID 24 (T): N 116.995 116.995 120.942 -3.947 RESID 24 (T): HA 4.178 4.178 4.306 -0.128 RESID 24 (T): C 172.092 172.092 173.673 -1.581 RESID 24 (T): CA 62.513 62.513 62.712 -0.200 RESID 24 (T): CB 70.299 70.299 69.899 0.400 RESID 24 (T): H 8.348 8.348 7.999 0.349 RESID 25 (E): N 128.063 128.063 126.954 1.109 RESID 25 (E): HA 2.971 2.971 3.537 -0.566 RESID 25 (E): C 176.140 176.140 175.816 0.324 RESID 25 (E): CA 55.053 55.053 55.800 -0.747 RESID 25 (E): CB 29.593 29.593 30.092 -0.499 RESID 25 (E): H 8.518 8.518 8.497 0.021 RESID 26 (L): N 128.014 128.014 127.018 0.996 RESID 26 (L): HA 4.376 4.376 4.450 -0.074 RESID 26 (L): C 177.240 177.240 177.054 0.186 RESID 26 (L): CA 54.104 54.104 54.232 -0.128 RESID 26 (L): CB 43.233 43.233 42.943 0.290 RESID 26 (L): H 8.487 8.487 8.108 0.379 RESID 27 (T): N 110.909 110.909 111.873 -0.964 RESID 27 (T): H 8.052 8.052 8.156 -0.104 RESID 28 (P): HA 3.707 3.707 3.846 -0.139 RESID 28 (P): C 179.595 179.595 178.566 1.029 RESID 28 (P): CA 65.752 65.752 65.509 0.243 RESID 28 (P): CB 31.407 31.407 31.838 -0.431 RESID 29 (E): N 116.083 116.083 117.909 -1.826 RESID 29 (E): HA 3.829 3.829 4.068 -0.239 RESID 29 (E): C 179.461 179.461 179.062 0.399 RESID 29 (E): CA 59.728 59.728 59.216 0.512 RESID 29 (E): CB 28.787 28.787 29.140 -0.353 RESID 29 (E): H 8.449 8.449 8.548 -0.099 RESID 30 (Q): N 119.269 119.269 118.157 1.112 RESID 30 (Q): HA 3.823 3.823 4.069 -0.246 RESID 30 (Q): C 178.660 178.660 178.207 0.453 RESID 30 (Q): CA 57.808 57.808 57.725 0.083 RESID 30 (Q): CB 29.581 29.581 28.140 1.440 RESID 30 (Q): H 7.383 7.383 7.680 -0.297 RESID 31 (A): N 120.163 120.163 121.246 -1.083 RESID 31 (A): HA 3.258 3.258 3.797 -0.539 RESID 31 (A): C 179.172 179.172 178.240 0.932 RESID 31 (A): CA 54.221 54.221 53.951 0.270 RESID 31 (A): CB 17.456 17.456 17.624 -0.168 RESID 31 (A): H 8.037 8.037 7.970 0.067 RESID 32 (A): N 116.614 116.614 119.278 -2.664 RESID 32 (A): HA 3.977 3.977 4.103 -0.126 RESID 32 (A): C 178.159 178.159 178.837 -0.678 RESID 32 (A): CA 53.575 53.575 53.830 -0.255 RESID 32 (A): CB 18.244 18.244 18.766 -0.522 RESID 32 (A): H 7.231 7.231 7.224 0.007 RESID 33 (A): N 118.162 118.162 121.306 -3.144 RESID 33 (A): HA 4.250 4.250 4.215 0.035 RESID 33 (A): C 176.862 176.862 178.063 -1.201 RESID 33 (A): CA 52.158 52.158 53.503 -1.345 RESID 33 (A): CB 19.637 19.637 19.311 0.326 RESID 33 (A): H 6.941 6.941 7.580 -0.639 RESID 34 (L): N 119.497 119.497 119.829 -0.332 RESID 34 (L): HA 4.580 4.580 4.475 0.105 RESID 34 (L): C 175.517 175.517 175.561 -0.044 RESID 34 (L): CA 53.385 53.385 54.112 -0.728 RESID 34 (L): CB 46.147 46.147 43.093 3.054 RESID 34 (L): H 7.353 7.353 7.558 -0.205 RESID 35 (K): N 120.623 120.623 122.960 -2.337 RESID 35 (K): HA 4.992 4.992 4.752 0.240 RESID 35 (K): CA 52.386 52.386 53.236 -0.850 RESID 35 (K): H 8.474 8.474 8.413 0.061 RESID 36 (P): HA 3.859 3.859 4.293 -0.434 RESID 36 (P): C 176.599 176.599 176.501 0.098 RESID 36 (P): CA 62.929 62.929 62.580 0.349 RESID 36 (P): CB 32.965 32.965 31.737 1.228 RESID 37 (Y): N 117.338 117.338 120.047 -2.709 RESID 37 (Y): HA 4.793 4.793 4.620 0.173 RESID 37 (Y): C 174.043 174.043 175.546 -1.503 RESID 37 (Y): CA 56.537 56.537 57.517 -0.980 RESID 37 (Y): CB 38.868 38.868 39.313 -0.445 RESID 37 (Y): H 8.514 8.514 8.480 0.034 RESID 38 (D): N 118.814 118.814 118.280 0.534 RESID 38 (D): HA 4.435 4.435 4.602 -0.167 RESID 38 (D): C 172.619 172.619 173.583 -0.964 RESID 38 (D): CA 52.407 52.407 53.243 -0.836 RESID 38 (D): CB 43.197 43.197 43.151 0.046 RESID 38 (D): H 7.146 7.146 7.030 0.116 RESID 39 (R): N 121.789 121.789 123.056 -1.267 RESID 39 (R): HA 5.143 5.143 4.716 0.427 RESID 39 (R): C 175.199 175.199 175.441 -0.242 RESID 39 (R): CA 55.216 55.216 54.851 0.365 RESID 39 (R): CB 33.535 33.535 31.903 1.632 RESID 39 (R): H 8.683 8.683 8.348 0.335 RESID 40 (I): N 122.495 122.495 123.340 -0.845 RESID 40 (I): HA 4.536 4.536 4.429 0.107 RESID 40 (I): C 173.378 173.378 173.767 -0.389 RESID 40 (I): CA 59.241 59.241 60.239 -0.998 RESID 40 (I): CB 41.395 41.395 39.880 1.516 RESID 40 (I): H 9.407 9.407 8.794 0.613 RESID 41 (V): N 121.345 121.345 121.713 -0.368 RESID 41 (V): HA 4.909 4.909 5.071 -0.162 RESID 41 (V): C 175.964 175.964 174.606 1.358 RESID 41 (V): CA 60.780 60.780 60.640 0.140 RESID 41 (V): CB 34.265 34.265 34.373 -0.108 RESID 41 (V): H 8.162 8.162 8.037 0.125 RESID 42 (I): N 127.439 127.439 123.227 4.212 RESID 42 (I): HA 4.607 4.607 4.744 -0.137 RESID 42 (I): C 174.602 174.602 174.167 0.435 RESID 42 (I): CA 59.121 59.121 59.288 -0.167 RESID 42 (I): CB 41.225 41.225 41.328 -0.103 RESID 42 (I): H 9.216 9.216 8.778 0.438 RESID 43 (T): N 116.415 116.415 111.816 4.599 RESID 43 (T): HA 5.709 5.709 4.412 1.297 RESID 43 (T): C 174.350 174.350 174.776 -0.426 RESID 43 (T): CA 59.016 59.016 59.992 -0.976 RESID 43 (T): CB 71.587 71.587 70.081 1.506 RESID 43 (T): H 8.331 8.331 8.057 0.274 RESID 44 (G): N 108.844 108.844 112.344 -3.500 RESID 44 (G): C 182.523 182.523 172.946 9.577 RESID 44 (G): CA 45.118 45.118 43.732 1.386 RESID 44 (G): H 8.301 8.301 8.182 0.119 RESID 45 (R): N 120.984 120.984 118.366 2.618 RESID 45 (R): HA 4.742 4.742 4.761 -0.019 RESID 45 (R): C 175.296 175.296 175.750 -0.454 RESID 45 (R): CA 54.732 54.732 54.758 -0.026 RESID 45 (R): CB 29.624 29.624 34.619 -4.995 RESID 45 (R): H 7.834 7.834 8.449 -0.615 RESID 46 (F): N 121.772 121.772 126.662 -4.890 RESID 46 (F): H 7.522 7.522 8.729 -1.207 RESID 47 (N): N 118.980 118.980 125.364 -6.384 RESID 47 (N): HA 4.515 4.515 4.699 -0.184 RESID 47 (N): C 174.756 174.756 173.653 1.103 RESID 47 (N): CA 54.988 54.988 53.287 1.701 RESID 47 (N): CB 38.817 38.817 41.047 -2.230 RESID 47 (N): H 7.765 7.765 8.280 -0.515 RESID 48 (A): N 118.980 118.980 122.360 -3.380 RESID 48 (A): HA 4.594 4.594 4.619 -0.025 RESID 48 (A): C 177.503 177.503 176.469 1.034 RESID 48 (A): CA 50.742 50.742 51.971 -1.229 RESID 48 (A): CB 22.001 22.001 20.439 1.562 RESID 48 (A): H 7.765 7.765 7.710 0.055 RESID 49 (I): N 122.249 122.249 121.035 1.214 RESID 49 (I): HA 3.288 3.288 4.133 -0.845 RESID 49 (I): C 176.947 176.947 177.096 -0.149 RESID 49 (I): CA 62.863 62.863 63.367 -0.504 RESID 49 (I): CB 37.336 37.336 38.268 -0.932 RESID 49 (I): H 8.755 8.755 8.434 0.321 RESID 50 (G): N 108.009 108.009 105.626 2.383 RESID 50 (G): C 176.605 176.605 176.220 0.385 RESID 50 (G): CA 46.740 46.740 46.971 -0.231 RESID 50 (G): H 8.445 8.445 8.312 0.133 RESID 51 (D): N 119.967 119.967 121.067 -1.100 RESID 51 (D): HA 4.325 4.325 4.256 0.069 RESID 51 (D): C 178.001 178.001 177.400 0.601 RESID 51 (D): CA 56.337 56.337 57.123 -0.785 RESID 51 (D): CB 41.213 41.213 40.649 0.564 RESID 51 (D): H 7.254 7.254 7.993 -0.739 RESID 52 (A): N 124.625 124.625 121.395 3.230 RESID 52 (A): HA 2.278 2.278 4.017 -1.739 RESID 52 (A): C 178.538 178.538 179.746 -1.208 RESID 52 (A): CA 54.040 54.040 54.568 -0.528 RESID 52 (A): CB 17.459 17.459 18.104 -0.645 RESID 52 (A): H 6.887 6.887 7.574 -0.687 RESID 53 (V): N 117.327 117.327 118.267 -0.940 RESID 53 (V): HA 3.091 3.091 3.587 -0.496 RESID 53 (V): C 178.081 178.081 177.994 0.087 RESID 53 (V): CA 67.040 67.040 66.621 0.419 RESID 53 (V): CB 31.204 31.204 31.228 -0.024 RESID 53 (V): H 7.969 7.969 8.097 -0.128 RESID 54 (S): N 115.334 115.334 115.627 -0.293 RESID 54 (S): HA 4.059 4.059 4.173 -0.114 RESID 54 (S): C 176.539 176.539 175.968 0.571 RESID 54 (S): CA 61.625 61.625 61.293 0.332 RESID 54 (S): CB 62.402 62.402 62.553 -0.151 RESID 54 (S): H 7.768 7.768 7.696 0.072 RESID 55 (A): N 123.563 123.563 124.041 -0.478 RESID 55 (A): HA 3.973 3.973 4.066 -0.093 RESID 55 (A): C 180.700 180.700 179.709 0.991 RESID 55 (A): CA 55.004 55.004 54.833 0.171 RESID 55 (A): CB 18.336 18.336 18.127 0.209 RESID 55 (A): H 7.195 7.195 7.274 -0.079 RESID 56 (V): N 120.853 120.853 118.764 2.089 RESID 56 (V): HA 3.057 3.057 3.411 -0.354 RESID 56 (V): C 176.088 176.088 177.564 -1.476 RESID 56 (V): CA 65.917 65.917 66.966 -1.049 RESID 56 (V): CB 30.315 30.315 31.353 -1.038 RESID 56 (V): H 7.686 7.686 8.070 -0.384 RESID 57 (S): N 113.822 113.822 114.322 -0.500 RESID 57 (S): HA 3.169 3.169 3.438 -0.269 RESID 57 (S): C 176.321 176.321 176.563 -0.242 RESID 57 (S): CA 60.743 60.743 61.273 -0.530 RESID 57 (S): CB 63.101 63.101 62.865 0.236 RESID 57 (S): H 7.738 7.738 7.819 -0.081 RESID 58 (R): N 116.993 116.993 118.808 -1.815 RESID 58 (R): HA 4.018 4.018 4.152 -0.134 RESID 58 (R): C 178.921 178.921 178.752 0.169 RESID 58 (R): CA 59.084 59.084 56.960 2.124 RESID 58 (R): CB 30.055 30.055 29.198 0.858 RESID 58 (R): H 7.576 7.576 8.004 -0.428 RESID 59 (R): N 120.229 120.229 120.503 -0.274 RESID 59 (R): HA 4.090 4.090 4.131 -0.041 RESID 59 (R): C 177.979 177.979 178.215 -0.236 RESID 59 (R): CA 57.444 57.444 58.450 -1.006 RESID 59 (R): CB 28.379 28.379 29.444 -1.065 RESID 59 (R): H 7.570 7.570 7.596 -0.026 RESID 60 (A): N 121.756 121.756 120.939 0.817 RESID 60 (A): HA 3.671 3.671 4.181 -0.510 RESID 60 (A): C 179.172 179.172 179.294 -0.122 RESID 60 (A): CA 55.524 55.524 54.779 0.744 RESID 60 (A): CB 16.703 16.703 18.496 -1.793 RESID 60 (A): H 8.696 8.696 7.694 1.002 RESID 61 (D): N 118.500 118.500 117.354 1.146 RESID 61 (D): HA 4.385 4.385 4.499 -0.114 RESID 61 (D): C 180.565 180.565 178.153 2.412 RESID 61 (D): CA 57.523 57.523 57.124 0.399 RESID 61 (D): CB 39.649 39.649 41.201 -1.552 RESID 61 (D): H 8.137 8.137 8.161 -0.024 RESID 62 (K): N 122.101 122.101 119.044 3.057 RESID 62 (K): HA 3.952 3.952 4.135 -0.183 RESID 62 (K): C 178.554 178.554 178.510 0.044 RESID 62 (K): CA 59.099 59.099 58.408 0.690 RESID 62 (K): CB 29.473 29.473 32.705 -3.232 RESID 62 (K): H 8.024 8.024 7.493 0.531 RESID 63 (E): N 116.090 116.090 116.509 -0.419 RESID 63 (E): HA 4.344 4.344 4.243 0.101 RESID 63 (E): C 176.266 176.266 176.865 -0.599 RESID 63 (E): CA 55.750 55.750 57.268 -1.518 RESID 63 (E): CB 29.418 29.418 30.262 -0.844 RESID 63 (E): H 7.834 7.834 8.134 -0.300 RESID 64 (G): N 108.817 108.817 106.209 2.608 RESID 64 (G): C 174.442 174.442 174.150 0.292 RESID 64 (G): CA 45.605 45.605 45.032 0.573 RESID 64 (G): H 7.934 7.934 7.592 0.342 RESID 65 (A): N 123.776 123.776 123.094 0.682 RESID 65 (A): HA 4.380 4.380 4.337 0.043 RESID 65 (A): C 176.492 176.492 177.618 -1.126 RESID 65 (A): CA 52.121 52.121 51.983 0.138 RESID 65 (A): CB 20.247 20.247 19.733 0.514 RESID 65 (A): H 8.271 8.271 7.678 0.593 RESID 66 (A): N 122.824 122.824 127.554 -4.730 RESID 66 (A): HA 4.412 4.412 4.113 0.299 RESID 66 (A): C 179.038 179.038 177.592 1.446 RESID 66 (A): CA 53.490 53.490 54.443 -0.953 RESID 66 (A): CB 20.555 20.555 19.380 1.175 RESID 66 (A): H 8.464 8.464 8.429 0.035 RESID 67 (S): N 109.756 109.756 110.241 -0.485 RESID 67 (S): HA 5.646 5.646 5.680 -0.034 RESID 67 (S): C 172.183 172.183 173.063 -0.880 RESID 67 (S): CA 56.725 56.725 57.295 -0.570 RESID 67 (S): CB 66.381 66.381 67.127 -0.746 RESID 67 (S): H 8.034 8.034 8.072 -0.038 RESID 68 (F): N 116.125 116.125 115.918 0.207 RESID 68 (F): HA 6.023 6.023 5.865 0.158 RESID 68 (F): C 171.221 171.221 173.023 -1.802 RESID 68 (F): CA 55.671 55.671 56.406 -0.735 RESID 68 (F): CB 42.915 42.915 42.717 0.198 RESID 68 (F): H 8.534 8.534 8.791 -0.257 RESID 69 (Y): N 120.475 120.475 119.320 1.155 RESID 69 (Y): HA 4.764 4.764 4.855 -0.091 RESID 69 (Y): C 174.446 174.446 173.616 0.830 RESID 69 (Y): CA 57.026 57.026 58.063 -1.037 RESID 69 (Y): CB 43.495 43.495 42.253 1.242 RESID 69 (Y): H 9.297 9.297 8.964 0.333 RESID 70 (V): N 129.114 129.114 128.374 0.740 RESID 70 (V): HA 3.725 3.725 3.989 -0.264 RESID 70 (V): C 174.122 174.122 175.335 -1.213 RESID 70 (V): CA 64.325 64.325 63.782 0.542 RESID 70 (V): CB 30.659 30.659 31.219 -0.560 RESID 70 (V): H 8.700 8.700 8.645 0.055 RESID 71 (V): N 126.782 126.782 128.255 -1.473 RESID 71 (V): HA 3.801 3.801 4.369 -0.568 RESID 71 (V): C 176.347 176.347 175.714 0.633 RESID 71 (V): CA 62.922 62.922 62.592 0.331 RESID 71 (V): CB 33.335 33.335 33.404 -0.069 RESID 71 (V): H 8.616 8.616 8.357 0.259 RESID 72 (D): N 117.539 117.539 118.932 -1.393 RESID 72 (D): HA 4.762 4.762 4.892 -0.130 RESID 72 (D): C 174.304 174.304 174.143 0.161 RESID 72 (D): CA 54.801 54.801 53.365 1.436 RESID 72 (D): CB 45.056 45.056 43.284 1.772 RESID 72 (D): H 7.582 7.582 7.953 -0.371 RESID 73 (T): N 116.553 116.553 112.702 3.851 RESID 73 (T): HA 5.001 5.001 5.214 -0.213 RESID 73 (T): C 173.416 173.416 173.348 0.068 RESID 73 (T): CA 60.724 60.724 60.431 0.293 RESID 73 (T): CB 70.966 70.966 72.140 -1.174 RESID 73 (T): H 8.015 8.015 8.268 -0.253 RESID 74 (S): N 117.369 117.369 117.010 0.359 RESID 74 (S): HA 4.569 4.569 4.774 -0.205 RESID 74 (S): C 172.077 172.077 173.472 -1.395 RESID 74 (S): CA 57.853 57.853 57.415 0.438 RESID 74 (S): CB 65.692 65.692 65.100 0.592 RESID 74 (S): H 8.669 8.669 9.008 -0.339 RESID 75 (E): N 124.926 124.926 126.448 -1.522 RESID 75 (E): HA 4.028 4.028 4.249 -0.221 RESID 75 (E): C 176.203 176.203 176.307 -0.104 RESID 75 (E): CA 55.403 55.403 56.767 -1.364 RESID 75 (E): CB 30.490 30.490 29.457 1.033 RESID 75 (E): H 8.363 8.363 8.556 -0.193 RESID 76 (F): N 123.612 123.612 117.739 5.873 RESID 76 (F): H 8.165 8.165 8.704 -0.539 RESID 79 (S): HA 4.231 4.231 4.201 0.030 RESID 79 (S): C 175.491 175.491 174.779 0.712 RESID 79 (S): CA 59.249 59.249 59.301 -0.052 RESID 79 (S): CB 64.551 64.551 62.107 2.444 RESID 80 (G): N 112.788 112.788 108.619 4.169 RESID 80 (G): C 173.159 173.159 174.905 -1.746 RESID 80 (G): CA 45.591 45.591 45.402 0.189 RESID 80 (G): H 9.057 9.057 9.008 0.049 RESID 81 (N): N 118.191 118.191 122.326 -4.135 RESID 81 (N): HA 5.014 5.014 5.060 -0.046 RESID 81 (N): C 174.456 174.456 174.509 -0.053 RESID 81 (N): CA 52.749 52.749 53.116 -0.367 RESID 81 (N): CB 39.791 39.791 39.322 0.469 RESID 81 (N): H 7.771 7.771 7.757 0.014 RESID 82 (W): N 121.855 121.855 123.864 -2.009 RESID 82 (W): HA 5.224 5.224 5.247 -0.023 RESID 82 (W): C 175.336 175.336 175.726 -0.390 RESID 82 (W): CA 56.205 56.205 53.605 2.600 RESID 82 (W): CB 32.840 32.840 29.603 3.237 RESID 82 (W): H 9.138 9.138 7.723 1.415 RESID 83 (R): N 121.329 121.329 127.049 -5.720 RESID 83 (R): HA 5.163 5.163 4.291 0.872 RESID 83 (R): C 175.012 175.012 174.249 0.763 RESID 83 (R): CA 55.111 55.111 56.104 -0.993 RESID 83 (R): CB 32.912 32.912 30.642 2.269 RESID 83 (R): H 9.080 9.080 8.392 0.688 RESID 84 (V): N 128.424 128.424 127.959 0.465 RESID 84 (V): HA 4.746 4.746 4.347 0.399 RESID 84 (V): C 173.087 173.087 174.501 -1.414 RESID 84 (V): CA 60.910 60.910 60.987 -0.077 RESID 84 (V): CB 34.156 34.156 32.732 1.424 RESID 84 (V): H 9.442 9.442 8.332 1.110 RESID 85 (V): N 126.897 126.897 127.990 -1.093 RESID 85 (V): HA 4.742 4.742 4.595 0.147 RESID 85 (V): C 175.225 175.225 174.478 0.747 RESID 85 (V): CA 60.627 60.627 60.984 -0.357 RESID 85 (V): CB 34.130 34.130 33.034 1.096 RESID 85 (V): H 8.697 8.697 8.725 -0.028 RESID 86 (A): N 128.589 128.589 129.088 -0.499 RESID 86 (A): HA 5.353 5.353 5.094 0.259 RESID 86 (A): C 174.893 174.893 175.017 -0.124 RESID 86 (A): CA 50.509 50.509 50.441 0.069 RESID 86 (A): CB 23.493 23.493 23.139 0.354 RESID 86 (A): H 9.346 9.346 8.733 0.613 RESID 87 (D): N 124.072 124.072 120.749 3.323 RESID 87 (D): HA 5.532 5.532 5.034 0.498 RESID 87 (D): C 176.231 176.231 175.768 0.463 RESID 87 (D): CA 54.220 54.220 54.230 -0.009 RESID 87 (D): CB 42.819 42.819 43.973 -1.154 RESID 87 (D): H 8.803 8.803 8.558 0.245 RESID 88 (V): N 111.577 111.577 114.250 -2.673 RESID 88 (V): HA 5.172 5.172 4.914 0.258 RESID 88 (V): C 173.940 173.940 174.202 -0.262 RESID 88 (V): CA 59.203 59.203 60.244 -1.041 RESID 88 (V): CB 34.159 34.159 33.741 0.418 RESID 88 (V): H 7.900 7.900 8.131 -0.231 RESID 89 (Y): N 117.873 117.873 124.347 -6.474 RESID 89 (Y): HA 4.999 4.999 5.074 -0.075 RESID 89 (Y): C 176.201 176.201 175.505 0.696 RESID 89 (Y): CA 57.535 57.535 56.946 0.589 RESID 89 (Y): CB 41.235 41.235 41.100 0.135 RESID 89 (Y): H 8.290 8.290 9.081 -0.791 RESID 90 (K): N 121.674 121.674 123.830 -2.156 RESID 90 (K): HA 4.519 4.519 4.413 0.106 RESID 90 (K): C 175.988 175.988 175.330 0.658 RESID 90 (K): CA 55.007 55.007 54.709 0.298 RESID 90 (K): CB 34.091 34.091 33.512 0.579 RESID 90 (K): H 8.923 8.923 8.786 0.137 N HA C CA CB H RESID 23 (A): ----- -0.347 -3.637 -0.688 1.315 ----- RESID 24 (T): -3.947 -0.128 -1.581 -0.200 0.400 0.349 RESID 25 (E): 1.109 -0.566 0.324 -0.747 -0.499 0.021 RESID 26 (L): 0.996 -0.074 0.186 -0.128 0.290 0.379 RESID 27 (T): -0.964 ----- ----- ----- ----- -0.104 RESID 28 (P): ----- -0.139 1.029 0.243 -0.431 ----- RESID 29 (E): -1.826 -0.239 0.399 0.512 -0.353 -0.099 RESID 30 (Q): 1.112 -0.246 0.453 0.083 1.440 -0.297 RESID 31 (A): -1.083 -0.539 0.932 0.270 -0.168 0.067 RESID 32 (A): -2.664 -0.126 -0.678 -0.255 -0.522 0.007 RESID 33 (A): -3.144 0.035 -1.201 -1.345 0.326 -0.639 RESID 34 (L): -0.332 0.105 -0.044 -0.728 3.054 -0.205 RESID 35 (K): -2.337 0.240 ----- -0.850 ----- 0.061 RESID 36 (P): ----- -0.434 0.098 0.349 1.228 ----- RESID 37 (Y): -2.709 0.173 -1.503 -0.980 -0.445 0.034 RESID 38 (D): 0.534 -0.167 -0.964 -0.836 0.046 0.116 RESID 39 (R): -1.267 0.427 -0.242 0.365 1.632 0.335 RESID 40 (I): -0.845 0.107 -0.389 -0.998 1.516 0.613 RESID 41 (V): -0.368 -0.162 1.358 0.140 -0.108 0.125 RESID 42 (I): 4.212 -0.137 0.435 -0.167 -0.103 0.438 RESID 43 (T): 4.599 1.297 -0.426 -0.976 1.506 0.274 RESID 44 (G): -3.500 ----- 9.577 1.386 ----- 0.119 RESID 45 (R): 2.618 -0.019 -0.454 -0.026 -4.995 -0.615 RESID 46 (F): -4.890 ----- ----- ----- ----- -1.207 RESID 47 (N): -6.384 -0.184 1.103 1.701 -2.230 -0.515 RESID 48 (A): -3.380 -0.025 1.034 -1.229 1.562 0.055 RESID 49 (I): 1.214 -0.845 -0.149 -0.504 -0.932 0.321 RESID 50 (G): 2.383 ----- 0.385 -0.231 ----- 0.133 RESID 51 (D): -1.100 0.069 0.601 -0.785 0.564 -0.739 RESID 52 (A): 3.230 -1.739 -1.208 -0.528 -0.645 -0.687 RESID 53 (V): -0.940 -0.496 0.087 0.419 -0.024 -0.128 RESID 54 (S): -0.293 -0.114 0.571 0.332 -0.151 0.072 RESID 55 (A): -0.478 -0.093 0.991 0.171 0.209 -0.079 RESID 56 (V): 2.089 -0.354 -1.476 -1.049 -1.038 -0.384 RESID 57 (S): -0.500 -0.269 -0.242 -0.530 0.236 -0.081 RESID 58 (R): -1.815 -0.134 0.169 2.124 0.858 -0.428 RESID 59 (R): -0.274 -0.041 -0.236 -1.006 -1.065 -0.026 RESID 60 (A): 0.817 -0.510 -0.122 0.744 -1.793 1.002 RESID 61 (D): 1.146 -0.114 2.412 0.399 -1.552 -0.024 RESID 62 (K): 3.057 -0.183 0.044 0.690 -3.232 0.531 RESID 63 (E): -0.419 0.101 -0.599 -1.518 -0.844 -0.300 RESID 64 (G): 2.608 ----- 0.292 0.573 ----- 0.342 RESID 65 (A): 0.682 0.043 -1.126 0.138 0.514 0.593 RESID 66 (A): -4.730 0.299 1.446 -0.953 1.175 0.035 RESID 67 (S): -0.485 -0.034 -0.880 -0.570 -0.746 -0.038 RESID 68 (F): 0.207 0.158 -1.802 -0.735 0.198 -0.257 RESID 69 (Y): 1.155 -0.091 0.830 -1.037 1.242 0.333 RESID 70 (V): 0.740 -0.264 -1.213 0.542 -0.560 0.055 RESID 71 (V): -1.473 -0.568 0.633 0.331 -0.069 0.259 RESID 72 (D): -1.393 -0.130 0.161 1.436 1.772 -0.371 RESID 73 (T): 3.851 -0.213 0.068 0.293 -1.174 -0.253 RESID 74 (S): 0.359 -0.205 -1.395 0.438 0.592 -0.339 RESID 75 (E): -1.522 -0.221 -0.104 -1.364 1.033 -0.193 RESID 76 (F): 5.873 ----- ----- ----- ----- -0.539 RESID 79 (S): ----- 0.030 0.712 -0.052 2.444 ----- RESID 80 (G): 4.169 ----- -1.746 0.189 ----- 0.049 RESID 81 (N): -4.135 -0.046 -0.053 -0.367 0.469 0.014 RESID 82 (W): -2.009 -0.023 -0.390 2.600 3.237 1.415 RESID 83 (R): -5.720 0.872 0.763 -0.993 2.269 0.688 RESID 84 (V): 0.465 0.399 -1.414 -0.077 1.424 1.110 RESID 85 (V): -1.093 0.147 0.747 -0.357 1.096 -0.028 RESID 86 (A): -0.499 0.259 -0.124 0.069 0.354 0.613 RESID 87 (D): 3.323 0.498 0.463 -0.009 -1.154 0.245 RESID 88 (V): -2.673 0.258 -0.262 -1.041 0.418 -0.231 RESID 89 (Y): -6.474 -0.075 0.696 0.589 0.135 -0.791 RESID 90 (K): -2.156 0.106 0.658 0.298 0.579 0.137 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 63 Average Difference: 0.453 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 67 Average Difference: 0.067 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.565 ppm Count: 62 Average Difference: -0.064 +/- 1.576 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 63 Average Difference: 0.102 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 58 Average Difference: -0.178 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 63 Average Difference: -0.009 +/- 0.465 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 121.867 3.847 RESID 22 (A): H 7.847 7.847 8.090 -0.243 RESID 23 (A): HA 4.092 4.092 4.528 -0.436 RESID 23 (A): C 173.419 173.419 177.335 -3.916 RESID 23 (A): CA 51.518 51.518 52.492 -0.974 RESID 23 (A): CB 20.627 20.627 18.558 2.069 RESID 24 (T): N 116.995 116.995 121.176 -4.181 RESID 24 (T): HA 4.178 4.178 4.177 0.001 RESID 24 (T): C 172.092 172.092 174.135 -2.043 RESID 24 (T): CA 62.513 62.513 63.328 -0.815 RESID 24 (T): CB 70.299 70.299 69.692 0.607 RESID 24 (T): H 8.348 8.348 8.149 0.199 RESID 25 (E): N 128.063 128.063 127.254 0.809 RESID 25 (E): HA 2.971 2.971 3.166 -0.195 RESID 25 (E): C 176.140 176.140 175.604 0.536 RESID 25 (E): CA 55.053 55.053 56.282 -1.229 RESID 25 (E): CB 29.593 29.593 29.907 -0.314 RESID 25 (E): H 8.518 8.518 8.530 -0.012 RESID 26 (L): N 128.014 128.014 127.606 0.408 RESID 26 (L): HA 4.376 4.376 4.510 -0.134 RESID 26 (L): C 177.240 177.240 176.582 0.658 RESID 26 (L): CA 54.104 54.104 53.691 0.413 RESID 26 (L): CB 43.233 43.233 43.395 -0.162 RESID 26 (L): H 8.487 8.487 8.187 0.300 RESID 27 (T): N 110.909 110.909 111.430 -0.521 RESID 27 (T): H 8.052 8.052 8.155 -0.103 RESID 28 (P): HA 3.707 3.707 3.768 -0.061 RESID 28 (P): C 179.595 179.595 178.290 1.305 RESID 28 (P): CA 65.752 65.752 65.157 0.595 RESID 28 (P): CB 31.407 31.407 31.848 -0.441 RESID 29 (E): N 116.083 116.083 118.825 -2.742 RESID 29 (E): HA 3.829 3.829 4.014 -0.185 RESID 29 (E): C 179.461 179.461 178.949 0.512 RESID 29 (E): CA 59.728 59.728 59.533 0.195 RESID 29 (E): CB 28.787 28.787 29.086 -0.299 RESID 29 (E): H 8.449 8.449 8.580 -0.131 RESID 30 (Q): N 119.269 119.269 117.588 1.681 RESID 30 (Q): HA 3.823 3.823 4.040 -0.217 RESID 30 (Q): C 178.660 178.660 178.199 0.461 RESID 30 (Q): CA 57.808 57.808 57.711 0.097 RESID 30 (Q): CB 29.581 29.581 28.030 1.551 RESID 30 (Q): H 7.383 7.383 7.501 -0.118 RESID 31 (A): N 120.163 120.163 120.830 -0.667 RESID 31 (A): HA 3.258 3.258 3.952 -0.694 RESID 31 (A): C 179.172 179.172 178.162 1.010 RESID 31 (A): CA 54.221 54.221 53.669 0.552 RESID 31 (A): CB 17.456 17.456 17.824 -0.368 RESID 31 (A): H 8.037 8.037 7.628 0.408 RESID 32 (A): N 116.614 116.614 119.644 -3.030 RESID 32 (A): HA 3.977 3.977 4.148 -0.171 RESID 32 (A): C 178.159 178.159 178.661 -0.502 RESID 32 (A): CA 53.575 53.575 53.924 -0.349 RESID 32 (A): CB 18.244 18.244 18.744 -0.500 RESID 32 (A): H 7.231 7.231 7.427 -0.196 RESID 33 (A): N 118.162 118.162 121.550 -3.388 RESID 33 (A): HA 4.250 4.250 4.274 -0.024 RESID 33 (A): C 176.862 176.862 178.169 -1.307 RESID 33 (A): CA 52.158 52.158 53.234 -1.076 RESID 33 (A): CB 19.637 19.637 19.396 0.240 RESID 33 (A): H 6.941 6.941 7.525 -0.584 RESID 34 (L): N 119.497 119.497 119.673 -0.176 RESID 34 (L): HA 4.580 4.580 4.513 0.067 RESID 34 (L): C 175.517 175.517 175.945 -0.428 RESID 34 (L): CA 53.385 53.385 54.259 -0.874 RESID 34 (L): CB 46.147 46.147 43.290 2.857 RESID 34 (L): H 7.353 7.353 7.729 -0.376 RESID 35 (K): N 120.623 120.623 121.838 -1.215 RESID 35 (K): HA 4.992 4.992 4.755 0.237 RESID 35 (K): CA 52.386 52.386 52.913 -0.527 RESID 35 (K): H 8.474 8.474 8.380 0.094 RESID 36 (P): HA 3.859 3.859 4.047 -0.188 RESID 36 (P): C 176.599 176.599 176.346 0.253 RESID 36 (P): CA 62.929 62.929 62.567 0.362 RESID 36 (P): CB 32.965 32.965 31.715 1.250 RESID 37 (Y): N 117.338 117.338 119.299 -1.961 RESID 37 (Y): HA 4.793 4.793 4.686 0.107 RESID 37 (Y): C 174.043 174.043 175.443 -1.400 RESID 37 (Y): CA 56.537 56.537 57.269 -0.732 RESID 37 (Y): CB 38.868 38.868 39.628 -0.760 RESID 37 (Y): H 8.514 8.514 8.270 0.244 RESID 38 (D): N 118.814 118.814 118.402 0.412 RESID 38 (D): HA 4.435 4.435 4.622 -0.187 RESID 38 (D): C 172.619 172.619 173.618 -0.999 RESID 38 (D): CA 52.407 52.407 53.276 -0.869 RESID 38 (D): CB 43.197 43.197 43.144 0.053 RESID 38 (D): H 7.146 7.146 7.055 0.091 RESID 39 (R): N 121.789 121.789 122.377 -0.588 RESID 39 (R): HA 5.143 5.143 4.841 0.302 RESID 39 (R): C 175.199 175.199 174.902 0.297 RESID 39 (R): CA 55.216 55.216 55.019 0.197 RESID 39 (R): CB 33.535 33.535 32.761 0.774 RESID 39 (R): H 8.683 8.683 8.334 0.349 RESID 40 (I): N 122.495 122.495 122.768 -0.273 RESID 40 (I): HA 4.536 4.536 4.512 0.024 RESID 40 (I): C 173.378 173.378 173.460 -0.082 RESID 40 (I): CA 59.241 59.241 60.117 -0.876 RESID 40 (I): CB 41.395 41.395 40.722 0.673 RESID 40 (I): H 9.407 9.407 8.994 0.413 RESID 41 (V): N 121.345 121.345 123.106 -1.761 RESID 41 (V): HA 4.909 4.909 4.987 -0.078 RESID 41 (V): C 175.964 175.964 174.799 1.165 RESID 41 (V): CA 60.780 60.780 61.044 -0.264 RESID 41 (V): CB 34.265 34.265 34.079 0.186 RESID 41 (V): H 8.162 8.162 8.137 0.025 RESID 42 (I): N 127.439 127.439 124.690 2.749 RESID 42 (I): HA 4.607 4.607 4.783 -0.176 RESID 42 (I): C 174.602 174.602 174.458 0.144 RESID 42 (I): CA 59.121 59.121 59.549 -0.428 RESID 42 (I): CB 41.225 41.225 41.350 -0.125 RESID 42 (I): H 9.216 9.216 8.648 0.568 RESID 43 (T): N 116.415 116.415 112.657 3.758 RESID 43 (T): HA 5.709 5.709 4.354 1.355 RESID 43 (T): C 174.350 174.350 174.429 -0.079 RESID 43 (T): CA 59.016 59.016 60.331 -1.315 RESID 43 (T): CB 71.587 71.587 70.432 1.155 RESID 43 (T): H 8.331 8.331 8.158 0.173 RESID 44 (G): N 108.844 108.844 106.819 2.025 RESID 44 (G): C 182.523 182.523 172.673 9.850 RESID 44 (G): CA 45.118 45.118 44.534 0.584 RESID 44 (G): H 8.301 8.301 7.816 0.485 RESID 45 (R): N 120.984 120.984 126.863 -5.879 RESID 45 (R): HA 4.742 4.742 4.262 0.480 RESID 45 (R): C 175.296 175.296 176.099 -0.803 RESID 45 (R): CA 54.732 54.732 54.304 0.428 RESID 45 (R): CB 29.624 29.624 28.475 1.149 RESID 45 (R): H 7.834 7.834 8.654 -0.820 RESID 46 (F): N 121.772 121.772 119.125 2.647 RESID 46 (F): H 7.522 7.522 8.067 -0.545 RESID 47 (N): N 118.980 118.980 118.692 0.288 RESID 47 (N): HA 4.515 4.515 4.572 -0.057 RESID 47 (N): C 174.756 174.756 174.594 0.162 RESID 47 (N): CA 54.988 54.988 54.522 0.466 RESID 47 (N): CB 38.817 38.817 39.355 -0.538 RESID 47 (N): H 7.765 7.765 8.537 -0.772 RESID 48 (A): N 118.980 118.980 118.564 0.416 RESID 48 (A): HA 4.594 4.594 4.493 0.101 RESID 48 (A): C 177.503 177.503 176.289 1.214 RESID 48 (A): CA 50.742 50.742 51.545 -0.803 RESID 48 (A): CB 22.001 22.001 20.697 1.304 RESID 48 (A): H 7.765 7.765 7.498 0.267 RESID 49 (I): N 122.249 122.249 122.067 0.182 RESID 49 (I): HA 3.288 3.288 4.270 -0.982 RESID 49 (I): C 176.947 176.947 177.034 -0.087 RESID 49 (I): CA 62.863 62.863 63.076 -0.213 RESID 49 (I): CB 37.336 37.336 38.218 -0.881 RESID 49 (I): H 8.755 8.755 8.595 0.160 RESID 50 (G): N 108.009 108.009 107.313 0.696 RESID 50 (G): C 176.605 176.605 176.039 0.566 RESID 50 (G): CA 46.740 46.740 47.194 -0.454 RESID 50 (G): H 8.445 8.445 8.542 -0.097 RESID 51 (D): N 119.967 119.967 121.884 -1.917 RESID 51 (D): HA 4.325 4.325 4.385 -0.060 RESID 51 (D): C 178.001 178.001 178.049 -0.048 RESID 51 (D): CA 56.337 56.337 57.157 -0.820 RESID 51 (D): CB 41.213 41.213 40.708 0.505 RESID 51 (D): H 7.254 7.254 8.236 -0.982 RESID 52 (A): N 124.625 124.625 122.422 2.203 RESID 52 (A): HA 2.278 2.278 3.922 -1.644 RESID 52 (A): C 178.538 178.538 179.688 -1.150 RESID 52 (A): CA 54.040 54.040 55.067 -1.027 RESID 52 (A): CB 17.459 17.459 18.730 -1.271 RESID 52 (A): H 6.887 6.887 7.401 -0.514 RESID 53 (V): N 117.327 117.327 117.762 -0.435 RESID 53 (V): HA 3.091 3.091 3.560 -0.469 RESID 53 (V): C 178.081 178.081 177.944 0.137 RESID 53 (V): CA 67.040 67.040 66.732 0.308 RESID 53 (V): CB 31.204 31.204 31.310 -0.106 RESID 53 (V): H 7.969 7.969 8.195 -0.226 RESID 54 (S): N 115.334 115.334 115.648 -0.314 RESID 54 (S): HA 4.059 4.059 4.148 -0.089 RESID 54 (S): C 176.539 176.539 176.232 0.307 RESID 54 (S): CA 61.625 61.625 61.315 0.310 RESID 54 (S): CB 62.402 62.402 62.897 -0.495 RESID 54 (S): H 7.768 7.768 7.815 -0.047 RESID 55 (A): N 123.563 123.563 123.987 -0.424 RESID 55 (A): HA 3.973 3.973 4.144 -0.171 RESID 55 (A): C 180.700 180.700 179.552 1.148 RESID 55 (A): CA 55.004 55.004 54.799 0.205 RESID 55 (A): CB 18.336 18.336 18.215 0.121 RESID 55 (A): H 7.195 7.195 7.754 -0.559 RESID 56 (V): N 120.853 120.853 119.609 1.244 RESID 56 (V): HA 3.057 3.057 3.491 -0.434 RESID 56 (V): C 176.088 176.088 177.699 -1.611 RESID 56 (V): CA 65.917 65.917 66.102 -0.185 RESID 56 (V): CB 30.315 30.315 30.646 -0.331 RESID 56 (V): H 7.686 7.686 8.103 -0.417 RESID 57 (S): N 113.822 113.822 114.439 -0.617 RESID 57 (S): HA 3.169 3.169 3.743 -0.574 RESID 57 (S): C 176.321 176.321 176.799 -0.478 RESID 57 (S): CA 60.743 60.743 61.696 -0.953 RESID 57 (S): CB 63.101 63.101 62.809 0.292 RESID 57 (S): H 7.738 7.738 7.838 -0.100 RESID 58 (R): N 116.993 116.993 122.519 -5.526 RESID 58 (R): HA 4.018 4.018 4.049 -0.031 RESID 58 (R): C 178.921 178.921 178.276 0.645 RESID 58 (R): CA 59.084 59.084 59.194 -0.110 RESID 58 (R): CB 30.055 30.055 30.168 -0.113 RESID 58 (R): H 7.576 7.576 7.696 -0.120 RESID 59 (R): N 120.229 120.229 119.230 0.999 RESID 59 (R): HA 4.090 4.090 4.007 0.083 RESID 59 (R): C 177.979 177.979 178.632 -0.653 RESID 59 (R): CA 57.444 57.444 58.503 -1.059 RESID 59 (R): CB 28.379 28.379 29.391 -1.012 RESID 59 (R): H 7.570 7.570 8.034 -0.464 RESID 60 (A): N 121.756 121.756 121.237 0.519 RESID 60 (A): HA 3.671 3.671 4.048 -0.377 RESID 60 (A): C 179.172 179.172 179.060 0.112 RESID 60 (A): CA 55.524 55.524 55.118 0.406 RESID 60 (A): CB 16.703 16.703 18.358 -1.655 RESID 60 (A): H 8.696 8.696 7.933 0.763 RESID 61 (D): N 118.500 118.500 118.085 0.415 RESID 61 (D): HA 4.385 4.385 4.449 -0.064 RESID 61 (D): C 180.565 180.565 178.518 2.047 RESID 61 (D): CA 57.523 57.523 56.758 0.764 RESID 61 (D): CB 39.649 39.649 40.970 -1.321 RESID 61 (D): H 8.137 8.137 8.120 0.017 RESID 62 (K): N 122.101 122.101 118.758 3.343 RESID 62 (K): HA 3.952 3.952 4.142 -0.190 RESID 62 (K): C 178.554 178.554 178.815 -0.261 RESID 62 (K): CA 59.099 59.099 58.273 0.826 RESID 62 (K): CB 29.473 29.473 32.539 -3.067 RESID 62 (K): H 8.024 8.024 7.596 0.428 RESID 63 (E): N 116.090 116.090 116.857 -0.767 RESID 63 (E): HA 4.344 4.344 4.418 -0.074 RESID 63 (E): C 176.266 176.266 177.327 -1.061 RESID 63 (E): CA 55.750 55.750 55.780 -0.030 RESID 63 (E): CB 29.418 29.418 29.723 -0.305 RESID 63 (E): H 7.834 7.834 7.943 -0.109 RESID 64 (G): N 108.817 108.817 106.657 2.160 RESID 64 (G): C 174.442 174.442 174.377 0.065 RESID 64 (G): CA 45.605 45.605 45.324 0.281 RESID 64 (G): H 7.934 7.934 7.359 0.575 RESID 65 (A): N 123.776 123.776 123.486 0.290 RESID 65 (A): HA 4.380 4.380 4.490 -0.110 RESID 65 (A): C 176.492 176.492 177.561 -1.069 RESID 65 (A): CA 52.121 52.121 52.110 0.011 RESID 65 (A): CB 20.247 20.247 19.803 0.444 RESID 65 (A): H 8.271 8.271 7.745 0.526 RESID 66 (A): N 122.824 122.824 127.146 -4.322 RESID 66 (A): HA 4.412 4.412 4.192 0.220 RESID 66 (A): C 179.038 179.038 177.316 1.722 RESID 66 (A): CA 53.490 53.490 53.948 -0.458 RESID 66 (A): CB 20.555 20.555 19.440 1.115 RESID 66 (A): H 8.464 8.464 8.418 0.046 RESID 67 (S): N 109.756 109.756 110.869 -1.113 RESID 67 (S): HA 5.646 5.646 5.410 0.236 RESID 67 (S): C 172.183 172.183 173.176 -0.993 RESID 67 (S): CA 56.725 56.725 57.515 -0.790 RESID 67 (S): CB 66.381 66.381 67.007 -0.626 RESID 67 (S): H 8.034 8.034 8.053 -0.019 RESID 68 (F): N 116.125 116.125 116.271 -0.146 RESID 68 (F): HA 6.023 6.023 5.831 0.192 RESID 68 (F): C 171.221 171.221 173.098 -1.877 RESID 68 (F): CA 55.671 55.671 56.366 -0.695 RESID 68 (F): CB 42.915 42.915 42.758 0.157 RESID 68 (F): H 8.534 8.534 8.963 -0.429 RESID 69 (Y): N 120.475 120.475 119.857 0.618 RESID 69 (Y): HA 4.764 4.764 4.822 -0.058 RESID 69 (Y): C 174.446 174.446 173.586 0.860 RESID 69 (Y): CA 57.026 57.026 57.941 -0.915 RESID 69 (Y): CB 43.495 43.495 40.910 2.585 RESID 69 (Y): H 9.297 9.297 8.922 0.375 RESID 70 (V): N 129.114 129.114 128.760 0.354 RESID 70 (V): HA 3.725 3.725 4.099 -0.374 RESID 70 (V): C 174.122 174.122 175.209 -1.087 RESID 70 (V): CA 64.325 64.325 63.757 0.568 RESID 70 (V): CB 30.659 30.659 30.997 -0.338 RESID 70 (V): H 8.700 8.700 8.829 -0.129 RESID 71 (V): N 126.782 126.782 127.847 -1.065 RESID 71 (V): HA 3.801 3.801 3.759 0.042 RESID 71 (V): C 176.347 176.347 175.582 0.765 RESID 71 (V): CA 62.922 62.922 62.591 0.331 RESID 71 (V): CB 33.335 33.335 33.147 0.188 RESID 71 (V): H 8.616 8.616 8.096 0.520 RESID 72 (D): N 117.539 117.539 118.596 -1.057 RESID 72 (D): HA 4.762 4.762 4.939 -0.177 RESID 72 (D): C 174.304 174.304 173.925 0.379 RESID 72 (D): CA 54.801 54.801 52.781 2.020 RESID 72 (D): CB 45.056 45.056 43.523 1.533 RESID 72 (D): H 7.582 7.582 7.810 -0.228 RESID 73 (T): N 116.553 116.553 112.551 4.002 RESID 73 (T): HA 5.001 5.001 5.305 -0.304 RESID 73 (T): C 173.416 173.416 173.313 0.103 RESID 73 (T): CA 60.724 60.724 60.373 0.351 RESID 73 (T): CB 70.966 70.966 71.962 -0.996 RESID 73 (T): H 8.015 8.015 8.207 -0.192 RESID 74 (S): N 117.369 117.369 115.407 1.962 RESID 74 (S): HA 4.569 4.569 4.833 -0.264 RESID 74 (S): C 172.077 172.077 172.728 -0.651 RESID 74 (S): CA 57.853 57.853 57.622 0.231 RESID 74 (S): CB 65.692 65.692 65.188 0.504 RESID 74 (S): H 8.669 8.669 8.891 -0.222 RESID 75 (E): N 124.926 124.926 123.395 1.531 RESID 75 (E): HA 4.028 4.028 4.869 -0.841 RESID 75 (E): C 176.203 176.203 175.285 0.918 RESID 75 (E): CA 55.403 55.403 55.050 0.353 RESID 75 (E): CB 30.490 30.490 32.335 -1.845 RESID 75 (E): H 8.363 8.363 8.524 -0.161 RESID 76 (F): N 123.612 123.612 119.982 3.630 RESID 76 (F): H 8.165 8.165 9.461 -1.296 RESID 79 (S): HA 4.231 4.231 3.894 0.337 RESID 79 (S): C 175.491 175.491 174.879 0.612 RESID 79 (S): CA 59.249 59.249 58.865 0.384 RESID 79 (S): CB 64.551 64.551 61.792 2.759 RESID 80 (G): N 112.788 112.788 108.241 4.547 RESID 80 (G): C 173.159 173.159 174.811 -1.652 RESID 80 (G): CA 45.591 45.591 45.418 0.173 RESID 80 (G): H 9.057 9.057 8.406 0.651 RESID 81 (N): N 118.191 118.191 121.654 -3.463 RESID 81 (N): HA 5.014 5.014 4.994 0.020 RESID 81 (N): C 174.456 174.456 174.629 -0.173 RESID 81 (N): CA 52.749 52.749 53.966 -1.217 RESID 81 (N): CB 39.791 39.791 39.165 0.626 RESID 81 (N): H 7.771 7.771 7.393 0.378 RESID 82 (W): N 121.855 121.855 122.930 -1.075 RESID 82 (W): HA 5.224 5.224 5.415 -0.191 RESID 82 (W): C 175.336 175.336 174.446 0.890 RESID 82 (W): CA 56.205 56.205 54.491 1.714 RESID 82 (W): CB 32.840 32.840 31.352 1.488 RESID 82 (W): H 9.138 9.138 8.903 0.235 RESID 83 (R): N 121.329 121.329 122.343 -1.014 RESID 83 (R): HA 5.163 5.163 4.896 0.267 RESID 83 (R): C 175.012 175.012 175.408 -0.396 RESID 83 (R): CA 55.111 55.111 54.518 0.593 RESID 83 (R): CB 32.912 32.912 32.405 0.507 RESID 83 (R): H 9.080 9.080 8.812 0.268 RESID 84 (V): N 128.424 128.424 118.909 9.515 RESID 84 (V): HA 4.746 4.746 4.830 -0.084 RESID 84 (V): C 173.087 173.087 174.069 -0.982 RESID 84 (V): CA 60.910 60.910 59.680 1.230 RESID 84 (V): CB 34.156 34.156 33.493 0.663 RESID 84 (V): H 9.442 9.442 8.498 0.944 RESID 85 (V): N 126.897 126.897 124.204 2.693 RESID 85 (V): HA 4.742 4.742 4.655 0.087 RESID 85 (V): C 175.225 175.225 174.172 1.053 RESID 85 (V): CA 60.627 60.627 61.264 -0.637 RESID 85 (V): CB 34.130 34.130 34.315 -0.185 RESID 85 (V): H 8.697 8.697 8.667 0.030 RESID 86 (A): N 128.589 128.589 129.961 -1.372 RESID 86 (A): HA 5.353 5.353 5.248 0.105 RESID 86 (A): C 174.893 174.893 175.542 -0.649 RESID 86 (A): CA 50.509 50.509 49.911 0.598 RESID 86 (A): CB 23.493 23.493 22.614 0.879 RESID 86 (A): H 9.346 9.346 8.974 0.372 RESID 87 (D): N 124.072 124.072 124.908 -0.836 RESID 87 (D): HA 5.532 5.532 4.951 0.581 RESID 87 (D): C 176.231 176.231 175.914 0.317 RESID 87 (D): CA 54.220 54.220 55.797 -1.577 RESID 87 (D): CB 42.819 42.819 42.943 -0.124 RESID 87 (D): H 8.803 8.803 8.350 0.453 RESID 88 (V): N 111.577 111.577 114.721 -3.144 RESID 88 (V): HA 5.172 5.172 4.882 0.290 RESID 88 (V): C 173.940 173.940 174.210 -0.270 RESID 88 (V): CA 59.203 59.203 60.230 -1.027 RESID 88 (V): CB 34.159 34.159 33.981 0.178 RESID 88 (V): H 7.900 7.900 8.239 -0.339 RESID 89 (Y): N 117.873 117.873 123.791 -5.918 RESID 89 (Y): HA 4.999 4.999 5.084 -0.085 RESID 89 (Y): C 176.201 176.201 175.244 0.957 RESID 89 (Y): CA 57.535 57.535 56.894 0.641 RESID 89 (Y): CB 41.235 41.235 41.864 -0.629 RESID 89 (Y): H 8.290 8.290 8.843 -0.553 RESID 90 (K): N 121.674 121.674 124.138 -2.464 RESID 90 (K): HA 4.519 4.519 4.527 -0.008 RESID 90 (K): C 175.988 175.988 175.385 0.603 RESID 90 (K): CA 55.007 55.007 54.591 0.416 RESID 90 (K): CB 34.091 34.091 34.130 -0.039 RESID 90 (K): H 8.923 8.923 8.674 0.249 N HA C CA CB H RESID 23 (A): ----- -0.436 -3.916 -0.974 2.069 ----- RESID 24 (T): -4.181 0.001 -2.043 -0.815 0.607 0.199 RESID 25 (E): 0.809 -0.195 0.536 -1.229 -0.314 -0.012 RESID 26 (L): 0.408 -0.134 0.658 0.413 -0.162 0.300 RESID 27 (T): -0.521 ----- ----- ----- ----- -0.103 RESID 28 (P): ----- -0.061 1.305 0.595 -0.441 ----- RESID 29 (E): -2.742 -0.185 0.512 0.195 -0.299 -0.131 RESID 30 (Q): 1.681 -0.217 0.461 0.097 1.551 -0.118 RESID 31 (A): -0.667 -0.694 1.010 0.552 -0.368 0.408 RESID 32 (A): -3.030 -0.171 -0.502 -0.349 -0.500 -0.196 RESID 33 (A): -3.388 -0.024 -1.307 -1.076 0.240 -0.584 RESID 34 (L): -0.176 0.067 -0.428 -0.874 2.857 -0.376 RESID 35 (K): -1.215 0.237 ----- -0.527 ----- 0.094 RESID 36 (P): ----- -0.188 0.253 0.362 1.250 ----- RESID 37 (Y): -1.961 0.107 -1.400 -0.732 -0.760 0.244 RESID 38 (D): 0.412 -0.187 -0.999 -0.869 0.053 0.091 RESID 39 (R): -0.588 0.302 0.297 0.197 0.774 0.349 RESID 40 (I): -0.273 0.024 -0.082 -0.876 0.673 0.413 RESID 41 (V): -1.761 -0.078 1.165 -0.264 0.186 0.025 RESID 42 (I): 2.749 -0.176 0.144 -0.428 -0.125 0.568 RESID 43 (T): 3.758 1.355 -0.079 -1.315 1.155 0.173 RESID 44 (G): 2.025 ----- 9.850 0.584 ----- 0.485 RESID 45 (R): -5.879 0.480 -0.803 0.428 1.149 -0.820 RESID 46 (F): 2.647 ----- ----- ----- ----- -0.545 RESID 47 (N): 0.288 -0.057 0.162 0.466 -0.538 -0.772 RESID 48 (A): 0.416 0.101 1.214 -0.803 1.304 0.267 RESID 49 (I): 0.182 -0.982 -0.087 -0.213 -0.881 0.160 RESID 50 (G): 0.696 ----- 0.566 -0.454 ----- -0.097 RESID 51 (D): -1.917 -0.060 -0.048 -0.820 0.505 -0.982 RESID 52 (A): 2.203 -1.644 -1.150 -1.027 -1.271 -0.514 RESID 53 (V): -0.435 -0.469 0.137 0.308 -0.106 -0.226 RESID 54 (S): -0.314 -0.089 0.307 0.310 -0.495 -0.047 RESID 55 (A): -0.424 -0.171 1.148 0.205 0.121 -0.559 RESID 56 (V): 1.244 -0.434 -1.611 -0.185 -0.331 -0.417 RESID 57 (S): -0.617 -0.574 -0.478 -0.953 0.292 -0.100 RESID 58 (R): -5.526 -0.031 0.645 -0.110 -0.113 -0.120 RESID 59 (R): 0.999 0.083 -0.653 -1.059 -1.012 -0.464 RESID 60 (A): 0.519 -0.377 0.112 0.406 -1.655 0.763 RESID 61 (D): 0.415 -0.064 2.047 0.764 -1.321 0.017 RESID 62 (K): 3.343 -0.190 -0.261 0.826 -3.067 0.428 RESID 63 (E): -0.767 -0.074 -1.061 -0.030 -0.305 -0.109 RESID 64 (G): 2.160 ----- 0.065 0.281 ----- 0.575 RESID 65 (A): 0.290 -0.110 -1.069 0.011 0.444 0.526 RESID 66 (A): -4.322 0.220 1.722 -0.458 1.115 0.046 RESID 67 (S): -1.113 0.236 -0.993 -0.790 -0.626 -0.019 RESID 68 (F): -0.146 0.192 -1.877 -0.695 0.157 -0.429 RESID 69 (Y): 0.618 -0.058 0.860 -0.915 2.585 0.375 RESID 70 (V): 0.354 -0.374 -1.087 0.568 -0.338 -0.129 RESID 71 (V): -1.065 0.042 0.765 0.331 0.188 0.520 RESID 72 (D): -1.057 -0.177 0.379 2.020 1.533 -0.228 RESID 73 (T): 4.002 -0.304 0.103 0.351 -0.996 -0.192 RESID 74 (S): 1.962 -0.264 -0.651 0.231 0.504 -0.222 RESID 75 (E): 1.531 -0.841 0.918 0.353 -1.845 -0.161 RESID 76 (F): 3.630 ----- ----- ----- ----- -1.296 RESID 79 (S): ----- 0.337 0.612 0.384 2.759 ----- RESID 80 (G): 4.547 ----- -1.652 0.173 ----- 0.651 RESID 81 (N): -3.463 0.020 -0.173 -1.217 0.626 0.378 RESID 82 (W): -1.075 -0.191 0.890 1.714 1.488 0.235 RESID 83 (R): -1.014 0.267 -0.396 0.593 0.507 0.268 RESID 84 (V): 9.515 -0.084 -0.982 1.230 0.663 0.944 RESID 85 (V): 2.693 0.087 1.053 -0.637 -0.185 0.030 RESID 86 (A): -1.372 0.105 -0.649 0.598 0.879 0.372 RESID 87 (D): -0.836 0.581 0.317 -1.577 -0.124 0.453 RESID 88 (V): -3.144 0.290 -0.270 -1.027 0.178 -0.339 RESID 89 (Y): -5.918 -0.085 0.957 0.641 -0.629 -0.553 RESID 90 (K): -2.464 -0.008 0.603 0.416 -0.039 0.249 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 63 Average Difference: 0.054 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 67 Average Difference: 0.071 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.616 ppm Count: 62 Average Difference: -0.082 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 0.756 ppm Count: 63 Average Difference: 0.106 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 58 Average Difference: -0.165 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 63 Average Difference: 0.008 +/- 0.436 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.665 2.049 RESID 22 (A): H 7.847 7.847 7.248 0.599 RESID 23 (A): HA 4.092 4.092 4.511 -0.419 RESID 23 (A): C 173.419 173.419 177.841 -4.422 RESID 23 (A): CA 51.518 51.518 52.236 -0.718 RESID 23 (A): CB 20.627 20.627 19.789 0.838 RESID 24 (T): N 116.995 116.995 119.291 -2.296 RESID 24 (T): HA 4.178 4.178 4.297 -0.119 RESID 24 (T): C 172.092 172.092 173.717 -1.625 RESID 24 (T): CA 62.513 62.513 62.744 -0.231 RESID 24 (T): CB 70.299 70.299 69.895 0.404 RESID 24 (T): H 8.348 8.348 8.171 0.177 RESID 25 (E): N 128.063 128.063 125.419 2.644 RESID 25 (E): HA 2.971 2.971 3.595 -0.624 RESID 25 (E): C 176.140 176.140 175.784 0.356 RESID 25 (E): CA 55.053 55.053 55.599 -0.546 RESID 25 (E): CB 29.593 29.593 30.000 -0.407 RESID 25 (E): H 8.518 8.518 8.419 0.099 RESID 26 (L): N 128.014 128.014 127.743 0.271 RESID 26 (L): HA 4.376 4.376 4.429 -0.053 RESID 26 (L): C 177.240 177.240 176.837 0.403 RESID 26 (L): CA 54.104 54.104 54.507 -0.403 RESID 26 (L): CB 43.233 43.233 42.996 0.237 RESID 26 (L): H 8.487 8.487 8.437 0.050 RESID 27 (T): N 110.909 110.909 109.786 1.123 RESID 27 (T): H 8.052 8.052 8.006 0.046 RESID 28 (P): HA 3.707 3.707 3.735 -0.028 RESID 28 (P): C 179.595 179.595 178.357 1.238 RESID 28 (P): CA 65.752 65.752 64.976 0.776 RESID 28 (P): CB 31.407 31.407 31.820 -0.413 RESID 29 (E): N 116.083 116.083 119.090 -3.007 RESID 29 (E): HA 3.829 3.829 4.035 -0.206 RESID 29 (E): C 179.461 179.461 178.850 0.611 RESID 29 (E): CA 59.728 59.728 59.596 0.133 RESID 29 (E): CB 28.787 28.787 29.110 -0.323 RESID 29 (E): H 8.449 8.449 8.619 -0.170 RESID 30 (Q): N 119.269 119.269 118.485 0.784 RESID 30 (Q): HA 3.823 3.823 4.061 -0.238 RESID 30 (Q): C 178.660 178.660 178.282 0.378 RESID 30 (Q): CA 57.808 57.808 58.037 -0.229 RESID 30 (Q): CB 29.581 29.581 28.655 0.926 RESID 30 (Q): H 7.383 7.383 7.486 -0.103 RESID 31 (A): N 120.163 120.163 121.520 -1.357 RESID 31 (A): HA 3.258 3.258 3.741 -0.483 RESID 31 (A): C 179.172 179.172 178.359 0.813 RESID 31 (A): CA 54.221 54.221 54.121 0.100 RESID 31 (A): CB 17.456 17.456 17.738 -0.282 RESID 31 (A): H 8.037 8.037 8.018 0.019 RESID 32 (A): N 116.614 116.614 119.446 -2.832 RESID 32 (A): HA 3.977 3.977 4.116 -0.139 RESID 32 (A): C 178.159 178.159 178.901 -0.742 RESID 32 (A): CA 53.575 53.575 53.856 -0.281 RESID 32 (A): CB 18.244 18.244 18.661 -0.417 RESID 32 (A): H 7.231 7.231 7.364 -0.133 RESID 33 (A): N 118.162 118.162 121.207 -3.045 RESID 33 (A): HA 4.250 4.250 4.202 0.048 RESID 33 (A): C 176.862 176.862 178.067 -1.205 RESID 33 (A): CA 52.158 52.158 53.499 -1.341 RESID 33 (A): CB 19.637 19.637 19.286 0.351 RESID 33 (A): H 6.941 6.941 7.613 -0.672 RESID 34 (L): N 119.497 119.497 119.574 -0.077 RESID 34 (L): HA 4.580 4.580 4.492 0.088 RESID 34 (L): C 175.517 175.517 175.535 -0.018 RESID 34 (L): CA 53.385 53.385 53.998 -0.613 RESID 34 (L): CB 46.147 46.147 43.297 2.850 RESID 34 (L): H 7.353 7.353 7.538 -0.185 RESID 35 (K): N 120.623 120.623 122.266 -1.643 RESID 35 (K): HA 4.992 4.992 4.738 0.254 RESID 35 (K): CA 52.386 52.386 53.194 -0.808 RESID 35 (K): H 8.474 8.474 8.412 0.062 RESID 36 (P): HA 3.859 3.859 4.256 -0.397 RESID 36 (P): C 176.599 176.599 176.502 0.097 RESID 36 (P): CA 62.929 62.929 62.612 0.317 RESID 36 (P): CB 32.965 32.965 31.724 1.241 RESID 37 (Y): N 117.338 117.338 120.057 -2.719 RESID 37 (Y): HA 4.793 4.793 4.677 0.116 RESID 37 (Y): C 174.043 174.043 175.393 -1.350 RESID 37 (Y): CA 56.537 56.537 57.836 -1.298 RESID 37 (Y): CB 38.868 38.868 39.294 -0.426 RESID 37 (Y): H 8.514 8.514 8.222 0.292 RESID 38 (D): N 118.814 118.814 119.558 -0.744 RESID 38 (D): HA 4.435 4.435 4.655 -0.220 RESID 38 (D): C 172.619 172.619 173.634 -1.015 RESID 38 (D): CA 52.407 52.407 52.979 -0.572 RESID 38 (D): CB 43.197 43.197 43.354 -0.157 RESID 38 (D): H 7.146 7.146 7.029 0.117 RESID 39 (R): N 121.789 121.789 121.849 -0.060 RESID 39 (R): HA 5.143 5.143 4.640 0.503 RESID 39 (R): C 175.199 175.199 175.170 0.029 RESID 39 (R): CA 55.216 55.216 54.990 0.225 RESID 39 (R): CB 33.535 33.535 32.546 0.989 RESID 39 (R): H 8.683 8.683 8.307 0.376 RESID 40 (I): N 122.495 122.495 123.374 -0.879 RESID 40 (I): HA 4.536 4.536 4.498 0.038 RESID 40 (I): C 173.378 173.378 173.734 -0.356 RESID 40 (I): CA 59.241 59.241 60.218 -0.977 RESID 40 (I): CB 41.395 41.395 39.789 1.606 RESID 40 (I): H 9.407 9.407 8.727 0.680 RESID 41 (V): N 121.345 121.345 123.501 -2.156 RESID 41 (V): HA 4.909 4.909 4.758 0.151 RESID 41 (V): C 175.964 175.964 174.214 1.750 RESID 41 (V): CA 60.780 60.780 60.673 0.107 RESID 41 (V): CB 34.265 34.265 34.301 -0.036 RESID 41 (V): H 8.162 8.162 8.018 0.144 RESID 42 (I): N 127.439 127.439 123.368 4.071 RESID 42 (I): HA 4.607 4.607 4.771 -0.164 RESID 42 (I): C 174.602 174.602 174.172 0.430 RESID 42 (I): CA 59.121 59.121 59.261 -0.140 RESID 42 (I): CB 41.225 41.225 42.264 -1.040 RESID 42 (I): H 9.216 9.216 8.138 1.078 RESID 43 (T): N 116.415 116.415 114.387 2.028 RESID 43 (T): HA 5.709 5.709 4.433 1.276 RESID 43 (T): C 174.350 174.350 175.004 -0.654 RESID 43 (T): CA 59.016 59.016 60.611 -1.595 RESID 43 (T): CB 71.587 71.587 68.561 3.026 RESID 43 (T): H 8.331 8.331 8.159 0.172 RESID 44 (G): N 108.844 108.844 112.793 -3.949 RESID 44 (G): C 182.523 182.523 172.469 10.054 RESID 44 (G): CA 45.118 45.118 43.629 1.489 RESID 44 (G): H 8.301 8.301 7.824 0.477 RESID 45 (R): N 120.984 120.984 122.766 -1.782 RESID 45 (R): HA 4.742 4.742 5.030 -0.288 RESID 45 (R): C 175.296 175.296 176.954 -1.658 RESID 45 (R): CA 54.732 54.732 54.660 0.072 RESID 45 (R): CB 29.624 29.624 33.419 -3.795 RESID 45 (R): H 7.834 7.834 8.741 -0.907 RESID 46 (F): N 121.772 121.772 122.575 -0.803 RESID 46 (F): H 7.522 7.522 8.662 -1.140 RESID 47 (N): N 118.980 118.980 120.650 -1.670 RESID 47 (N): HA 4.515 4.515 4.521 -0.006 RESID 47 (N): C 174.756 174.756 174.675 0.081 RESID 47 (N): CA 54.988 54.988 54.304 0.684 RESID 47 (N): CB 38.817 38.817 39.386 -0.569 RESID 47 (N): H 7.765 7.765 7.891 -0.126 RESID 48 (A): N 118.980 118.980 117.467 1.513 RESID 48 (A): HA 4.594 4.594 4.274 0.320 RESID 48 (A): C 177.503 177.503 176.027 1.476 RESID 48 (A): CA 50.742 50.742 51.408 -0.666 RESID 48 (A): CB 22.001 22.001 19.725 2.276 RESID 48 (A): H 7.765 7.765 7.361 0.404 RESID 49 (I): N 122.249 122.249 121.028 1.221 RESID 49 (I): HA 3.288 3.288 4.126 -0.838 RESID 49 (I): C 176.947 176.947 177.311 -0.364 RESID 49 (I): CA 62.863 62.863 63.556 -0.693 RESID 49 (I): CB 37.336 37.336 37.969 -0.633 RESID 49 (I): H 8.755 8.755 8.502 0.253 RESID 50 (G): N 108.009 108.009 106.021 1.988 RESID 50 (G): C 176.605 176.605 175.857 0.748 RESID 50 (G): CA 46.740 46.740 46.585 0.155 RESID 50 (G): H 8.445 8.445 8.523 -0.078 RESID 51 (D): N 119.967 119.967 121.709 -1.742 RESID 51 (D): HA 4.325 4.325 4.425 -0.100 RESID 51 (D): C 178.001 178.001 177.930 0.071 RESID 51 (D): CA 56.337 56.337 57.446 -1.109 RESID 51 (D): CB 41.213 41.213 40.796 0.417 RESID 51 (D): H 7.254 7.254 8.354 -1.100 RESID 52 (A): N 124.625 124.625 121.986 2.639 RESID 52 (A): HA 2.278 2.278 4.081 -1.803 RESID 52 (A): C 178.538 178.538 179.821 -1.283 RESID 52 (A): CA 54.040 54.040 54.843 -0.803 RESID 52 (A): CB 17.459 17.459 18.254 -0.795 RESID 52 (A): H 6.887 6.887 7.696 -0.809 RESID 53 (V): N 117.327 117.327 117.723 -0.396 RESID 53 (V): HA 3.091 3.091 3.612 -0.521 RESID 53 (V): C 178.081 178.081 178.116 -0.035 RESID 53 (V): CA 67.040 67.040 65.893 1.147 RESID 53 (V): CB 31.204 31.204 30.710 0.494 RESID 53 (V): H 7.969 7.969 7.754 0.215 RESID 54 (S): N 115.334 115.334 116.484 -1.150 RESID 54 (S): HA 4.059 4.059 4.192 -0.133 RESID 54 (S): C 176.539 176.539 176.083 0.456 RESID 54 (S): CA 61.625 61.625 61.580 0.045 RESID 54 (S): CB 62.402 62.402 62.969 -0.567 RESID 54 (S): H 7.768 7.768 8.096 -0.328 RESID 55 (A): N 123.563 123.563 123.270 0.293 RESID 55 (A): HA 3.973 3.973 4.086 -0.113 RESID 55 (A): C 180.700 180.700 179.877 0.823 RESID 55 (A): CA 55.004 55.004 54.822 0.183 RESID 55 (A): CB 18.336 18.336 18.052 0.284 RESID 55 (A): H 7.195 7.195 7.541 -0.346 RESID 56 (V): N 120.853 120.853 118.789 2.064 RESID 56 (V): HA 3.057 3.057 3.490 -0.433 RESID 56 (V): C 176.088 176.088 177.676 -1.588 RESID 56 (V): CA 65.917 65.917 65.832 0.085 RESID 56 (V): CB 30.315 30.315 30.561 -0.246 RESID 56 (V): H 7.686 7.686 7.812 -0.126 RESID 57 (S): N 113.822 113.822 115.952 -2.130 RESID 57 (S): HA 3.169 3.169 3.870 -0.701 RESID 57 (S): C 176.321 176.321 176.900 -0.579 RESID 57 (S): CA 60.743 60.743 61.751 -1.008 RESID 57 (S): CB 63.101 63.101 62.868 0.233 RESID 57 (S): H 7.738 7.738 7.963 -0.225 RESID 58 (R): N 116.993 116.993 121.438 -4.445 RESID 58 (R): HA 4.018 4.018 4.268 -0.250 RESID 58 (R): C 178.921 178.921 178.620 0.301 RESID 58 (R): CA 59.084 59.084 58.044 1.040 RESID 58 (R): CB 30.055 30.055 29.569 0.486 RESID 58 (R): H 7.576 7.576 8.062 -0.486 RESID 59 (R): N 120.229 120.229 120.459 -0.230 RESID 59 (R): HA 4.090 4.090 4.022 0.068 RESID 59 (R): C 177.979 177.979 178.189 -0.210 RESID 59 (R): CA 57.444 57.444 58.581 -1.137 RESID 59 (R): CB 28.379 28.379 29.604 -1.225 RESID 59 (R): H 7.570 7.570 7.763 -0.193 RESID 60 (A): N 121.756 121.756 120.031 1.725 RESID 60 (A): HA 3.671 3.671 4.036 -0.365 RESID 60 (A): C 179.172 179.172 178.741 0.431 RESID 60 (A): CA 55.524 55.524 54.972 0.552 RESID 60 (A): CB 16.703 16.703 18.359 -1.656 RESID 60 (A): H 8.696 8.696 8.127 0.569 RESID 61 (D): N 118.500 118.500 119.039 -0.539 RESID 61 (D): HA 4.385 4.385 4.501 -0.116 RESID 61 (D): C 180.565 180.565 179.298 1.267 RESID 61 (D): CA 57.523 57.523 56.926 0.597 RESID 61 (D): CB 39.649 39.649 40.972 -1.323 RESID 61 (D): H 8.137 8.137 7.885 0.252 RESID 62 (K): N 122.101 122.101 118.673 3.428 RESID 62 (K): HA 3.952 3.952 4.181 -0.229 RESID 62 (K): C 178.554 178.554 178.279 0.275 RESID 62 (K): CA 59.099 59.099 58.524 0.575 RESID 62 (K): CB 29.473 29.473 32.450 -2.977 RESID 62 (K): H 8.024 8.024 7.787 0.237 RESID 63 (E): N 116.090 116.090 115.758 0.332 RESID 63 (E): HA 4.344 4.344 4.417 -0.073 RESID 63 (E): C 176.266 176.266 176.963 -0.697 RESID 63 (E): CA 55.750 55.750 56.204 -0.454 RESID 63 (E): CB 29.418 29.418 30.256 -0.838 RESID 63 (E): H 7.834 7.834 7.809 0.025 RESID 64 (G): N 108.817 108.817 106.775 2.042 RESID 64 (G): C 174.442 174.442 174.060 0.382 RESID 64 (G): CA 45.605 45.605 45.478 0.126 RESID 64 (G): H 7.934 7.934 7.680 0.254 RESID 65 (A): N 123.776 123.776 123.311 0.465 RESID 65 (A): HA 4.380 4.380 4.627 -0.247 RESID 65 (A): C 176.492 176.492 177.303 -0.811 RESID 65 (A): CA 52.121 52.121 51.395 0.726 RESID 65 (A): CB 20.247 20.247 19.701 0.546 RESID 65 (A): H 8.271 8.271 7.728 0.543 RESID 66 (A): N 122.824 122.824 127.948 -5.124 RESID 66 (A): HA 4.412 4.412 4.134 0.278 RESID 66 (A): C 179.038 179.038 177.518 1.520 RESID 66 (A): CA 53.490 53.490 54.368 -0.878 RESID 66 (A): CB 20.555 20.555 19.492 1.063 RESID 66 (A): H 8.464 8.464 8.366 0.098 RESID 67 (S): N 109.756 109.756 110.253 -0.497 RESID 67 (S): HA 5.646 5.646 5.652 -0.006 RESID 67 (S): C 172.183 172.183 173.217 -1.034 RESID 67 (S): CA 56.725 56.725 57.339 -0.614 RESID 67 (S): CB 66.381 66.381 67.129 -0.749 RESID 67 (S): H 8.034 8.034 7.947 0.087 RESID 68 (F): N 116.125 116.125 116.035 0.090 RESID 68 (F): HA 6.023 6.023 5.803 0.220 RESID 68 (F): C 171.221 171.221 173.067 -1.846 RESID 68 (F): CA 55.671 55.671 56.404 -0.733 RESID 68 (F): CB 42.915 42.915 42.434 0.480 RESID 68 (F): H 8.534 8.534 9.014 -0.480 RESID 69 (Y): N 120.475 120.475 119.124 1.351 RESID 69 (Y): HA 4.764 4.764 4.757 0.007 RESID 69 (Y): C 174.446 174.446 173.554 0.892 RESID 69 (Y): CA 57.026 57.026 57.889 -0.863 RESID 69 (Y): CB 43.495 43.495 41.788 1.707 RESID 69 (Y): H 9.297 9.297 8.884 0.413 RESID 70 (V): N 129.114 129.114 128.196 0.918 RESID 70 (V): HA 3.725 3.725 4.111 -0.386 RESID 70 (V): C 174.122 174.122 175.546 -1.424 RESID 70 (V): CA 64.325 64.325 63.633 0.692 RESID 70 (V): CB 30.659 30.659 30.140 0.519 RESID 70 (V): H 8.700 8.700 8.611 0.089 RESID 71 (V): N 126.782 126.782 126.834 -0.052 RESID 71 (V): HA 3.801 3.801 3.992 -0.191 RESID 71 (V): C 176.347 176.347 175.589 0.758 RESID 71 (V): CA 62.922 62.922 62.649 0.273 RESID 71 (V): CB 33.335 33.335 33.008 0.327 RESID 71 (V): H 8.616 8.616 8.298 0.318 RESID 72 (D): N 117.539 117.539 119.222 -1.683 RESID 72 (D): HA 4.762 4.762 4.914 -0.152 RESID 72 (D): C 174.304 174.304 173.649 0.655 RESID 72 (D): CA 54.801 54.801 53.515 1.286 RESID 72 (D): CB 45.056 45.056 43.918 1.138 RESID 72 (D): H 7.582 7.582 7.746 -0.164 RESID 73 (T): N 116.553 116.553 113.277 3.276 RESID 73 (T): HA 5.001 5.001 4.932 0.069 RESID 73 (T): C 173.416 173.416 173.169 0.247 RESID 73 (T): CA 60.724 60.724 60.719 0.005 RESID 73 (T): CB 70.966 70.966 70.906 0.060 RESID 73 (T): H 8.015 8.015 8.264 -0.249 RESID 74 (S): N 117.369 117.369 118.660 -1.291 RESID 74 (S): HA 4.569 4.569 4.863 -0.294 RESID 74 (S): C 172.077 172.077 173.359 -1.282 RESID 74 (S): CA 57.853 57.853 56.537 1.316 RESID 74 (S): CB 65.692 65.692 64.801 0.891 RESID 74 (S): H 8.669 8.669 8.705 -0.036 RESID 75 (E): N 124.926 124.926 123.649 1.277 RESID 75 (E): HA 4.028 4.028 4.559 -0.531 RESID 75 (E): C 176.203 176.203 175.881 0.322 RESID 75 (E): CA 55.403 55.403 55.431 -0.028 RESID 75 (E): CB 30.490 30.490 30.659 -0.169 RESID 75 (E): H 8.363 8.363 8.496 -0.133 RESID 76 (F): N 123.612 123.612 119.860 3.752 RESID 76 (F): H 8.165 8.165 8.021 0.144 RESID 79 (S): HA 4.231 4.231 4.798 -0.567 RESID 79 (S): C 175.491 175.491 174.440 1.051 RESID 79 (S): CA 59.249 59.249 58.119 1.130 RESID 79 (S): CB 64.551 64.551 63.517 1.034 RESID 80 (G): N 112.788 112.788 112.415 0.373 RESID 80 (G): C 173.159 173.159 173.840 -0.681 RESID 80 (G): CA 45.591 45.591 45.876 -0.285 RESID 80 (G): H 9.057 9.057 9.005 0.052 RESID 81 (N): N 118.191 118.191 118.440 -0.249 RESID 81 (N): HA 5.014 5.014 5.698 -0.684 RESID 81 (N): C 174.456 174.456 174.559 -0.103 RESID 81 (N): CA 52.749 52.749 53.297 -0.548 RESID 81 (N): CB 39.791 39.791 40.195 -0.404 RESID 81 (N): H 7.771 7.771 7.879 -0.108 RESID 82 (W): N 121.855 121.855 120.931 0.924 RESID 82 (W): HA 5.224 5.224 5.059 0.165 RESID 82 (W): C 175.336 175.336 173.984 1.352 RESID 82 (W): CA 56.205 56.205 55.195 1.010 RESID 82 (W): CB 32.840 32.840 30.491 2.349 RESID 82 (W): H 9.138 9.138 9.294 -0.156 RESID 83 (R): N 121.329 121.329 128.379 -7.050 RESID 83 (R): HA 5.163 5.163 4.608 0.555 RESID 83 (R): C 175.012 175.012 175.169 -0.157 RESID 83 (R): CA 55.111 55.111 55.107 0.004 RESID 83 (R): CB 32.912 32.912 30.620 2.292 RESID 83 (R): H 9.080 9.080 8.293 0.787 RESID 84 (V): N 128.424 128.424 123.543 4.881 RESID 84 (V): HA 4.746 4.746 4.495 0.251 RESID 84 (V): C 173.087 173.087 173.837 -0.750 RESID 84 (V): CA 60.910 60.910 59.983 0.927 RESID 84 (V): CB 34.156 34.156 32.818 1.338 RESID 84 (V): H 9.442 9.442 7.902 1.540 RESID 85 (V): N 126.897 126.897 123.319 3.578 RESID 85 (V): HA 4.742 4.742 4.504 0.238 RESID 85 (V): C 175.225 175.225 173.979 1.246 RESID 85 (V): CA 60.627 60.627 61.066 -0.439 RESID 85 (V): CB 34.130 34.130 34.018 0.112 RESID 85 (V): H 8.697 8.697 8.514 0.183 RESID 86 (A): N 128.589 128.589 130.436 -1.847 RESID 86 (A): HA 5.353 5.353 5.301 0.052 RESID 86 (A): C 174.893 174.893 175.255 -0.362 RESID 86 (A): CA 50.509 50.509 50.138 0.371 RESID 86 (A): CB 23.493 23.493 22.360 1.133 RESID 86 (A): H 9.346 9.346 8.924 0.422 RESID 87 (D): N 124.072 124.072 125.538 -1.466 RESID 87 (D): HA 5.532 5.532 4.785 0.747 RESID 87 (D): C 176.231 176.231 175.659 0.572 RESID 87 (D): CA 54.220 54.220 55.812 -1.592 RESID 87 (D): CB 42.819 42.819 42.718 0.101 RESID 87 (D): H 8.803 8.803 8.251 0.552 RESID 88 (V): N 111.577 111.577 116.485 -4.908 RESID 88 (V): HA 5.172 5.172 4.805 0.367 RESID 88 (V): C 173.940 173.940 174.137 -0.197 RESID 88 (V): CA 59.203 59.203 60.165 -0.962 RESID 88 (V): CB 34.159 34.159 33.910 0.249 RESID 88 (V): H 7.900 7.900 8.196 -0.296 RESID 89 (Y): N 117.873 117.873 123.296 -5.423 RESID 89 (Y): HA 4.999 4.999 5.059 -0.060 RESID 89 (Y): C 176.201 176.201 175.746 0.455 RESID 89 (Y): CA 57.535 57.535 56.926 0.609 RESID 89 (Y): CB 41.235 41.235 41.937 -0.702 RESID 89 (Y): H 8.290 8.290 8.876 -0.586 RESID 90 (K): N 121.674 121.674 122.748 -1.074 RESID 90 (K): HA 4.519 4.519 4.407 0.112 RESID 90 (K): C 175.988 175.988 176.227 -0.239 RESID 90 (K): CA 55.007 55.007 54.978 0.029 RESID 90 (K): CB 34.091 34.091 33.275 0.816 RESID 90 (K): H 8.923 8.923 8.672 0.251 N HA C CA CB H RESID 23 (A): ----- -0.419 -4.422 -0.718 0.838 ----- RESID 24 (T): -2.296 -0.119 -1.625 -0.231 0.404 0.177 RESID 25 (E): 2.644 -0.624 0.356 -0.546 -0.407 0.099 RESID 26 (L): 0.271 -0.053 0.403 -0.403 0.237 0.050 RESID 27 (T): 1.123 ----- ----- ----- ----- 0.046 RESID 28 (P): ----- -0.028 1.238 0.776 -0.413 ----- RESID 29 (E): -3.007 -0.206 0.611 0.133 -0.323 -0.170 RESID 30 (Q): 0.784 -0.238 0.378 -0.229 0.926 -0.103 RESID 31 (A): -1.357 -0.483 0.813 0.100 -0.282 0.019 RESID 32 (A): -2.832 -0.139 -0.742 -0.281 -0.417 -0.133 RESID 33 (A): -3.045 0.048 -1.205 -1.341 0.351 -0.672 RESID 34 (L): -0.077 0.088 -0.018 -0.613 2.850 -0.185 RESID 35 (K): -1.643 0.254 ----- -0.808 ----- 0.062 RESID 36 (P): ----- -0.397 0.097 0.317 1.241 ----- RESID 37 (Y): -2.719 0.116 -1.350 -1.298 -0.426 0.292 RESID 38 (D): -0.744 -0.220 -1.015 -0.572 -0.157 0.117 RESID 39 (R): -0.060 0.503 0.029 0.225 0.989 0.376 RESID 40 (I): -0.879 0.038 -0.356 -0.977 1.606 0.680 RESID 41 (V): -2.156 0.151 1.750 0.107 -0.036 0.144 RESID 42 (I): 4.071 -0.164 0.430 -0.140 -1.040 1.078 RESID 43 (T): 2.028 1.276 -0.654 -1.595 3.026 0.172 RESID 44 (G): -3.949 ----- 10.054 1.489 ----- 0.477 RESID 45 (R): -1.782 -0.288 -1.658 0.072 -3.795 -0.907 RESID 46 (F): -0.803 ----- ----- ----- ----- -1.140 RESID 47 (N): -1.670 -0.006 0.081 0.684 -0.569 -0.126 RESID 48 (A): 1.513 0.320 1.476 -0.666 2.276 0.404 RESID 49 (I): 1.221 -0.838 -0.364 -0.693 -0.633 0.253 RESID 50 (G): 1.988 ----- 0.748 0.155 ----- -0.078 RESID 51 (D): -1.742 -0.100 0.071 -1.109 0.417 -1.100 RESID 52 (A): 2.639 -1.803 -1.283 -0.803 -0.795 -0.809 RESID 53 (V): -0.396 -0.521 -0.035 1.147 0.494 0.215 RESID 54 (S): -1.150 -0.133 0.456 0.045 -0.567 -0.328 RESID 55 (A): 0.293 -0.113 0.823 0.183 0.284 -0.346 RESID 56 (V): 2.064 -0.433 -1.588 0.085 -0.246 -0.126 RESID 57 (S): -2.130 -0.701 -0.579 -1.008 0.233 -0.225 RESID 58 (R): -4.445 -0.250 0.301 1.040 0.486 -0.486 RESID 59 (R): -0.230 0.068 -0.210 -1.137 -1.225 -0.193 RESID 60 (A): 1.725 -0.365 0.431 0.552 -1.656 0.569 RESID 61 (D): -0.539 -0.116 1.267 0.597 -1.323 0.252 RESID 62 (K): 3.428 -0.229 0.275 0.575 -2.977 0.237 RESID 63 (E): 0.332 -0.073 -0.697 -0.454 -0.838 0.025 RESID 64 (G): 2.042 ----- 0.382 0.126 ----- 0.254 RESID 65 (A): 0.465 -0.247 -0.811 0.726 0.546 0.543 RESID 66 (A): -5.124 0.278 1.520 -0.878 1.063 0.098 RESID 67 (S): -0.497 -0.006 -1.034 -0.614 -0.749 0.087 RESID 68 (F): 0.090 0.220 -1.846 -0.733 0.480 -0.480 RESID 69 (Y): 1.351 0.007 0.892 -0.863 1.707 0.413 RESID 70 (V): 0.918 -0.386 -1.424 0.692 0.519 0.089 RESID 71 (V): -0.052 -0.191 0.758 0.273 0.327 0.318 RESID 72 (D): -1.683 -0.152 0.655 1.286 1.138 -0.164 RESID 73 (T): 3.276 0.069 0.247 0.005 0.060 -0.249 RESID 74 (S): -1.291 -0.294 -1.282 1.316 0.891 -0.036 RESID 75 (E): 1.277 -0.531 0.322 -0.028 -0.169 -0.133 RESID 76 (F): 3.752 ----- ----- ----- ----- 0.144 RESID 79 (S): ----- -0.567 1.051 1.130 1.034 ----- RESID 80 (G): 0.373 ----- -0.681 -0.285 ----- 0.052 RESID 81 (N): -0.249 -0.684 -0.103 -0.548 -0.404 -0.108 RESID 82 (W): 0.924 0.165 1.352 1.010 2.349 -0.156 RESID 83 (R): -7.050 0.555 -0.157 0.004 2.292 0.787 RESID 84 (V): 4.881 0.251 -0.750 0.927 1.338 1.540 RESID 85 (V): 3.578 0.238 1.246 -0.439 0.112 0.183 RESID 86 (A): -1.847 0.052 -0.362 0.371 1.133 0.422 RESID 87 (D): -1.466 0.747 0.572 -1.592 0.101 0.552 RESID 88 (V): -4.908 0.367 -0.197 -0.962 0.249 -0.296 RESID 89 (Y): -5.423 -0.060 0.455 0.609 -0.702 -0.586 RESID 90 (K): -1.074 0.112 -0.239 0.029 0.816 0.251 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 63 Average Difference: 0.305 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 67 Average Difference: 0.095 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.646 ppm Count: 62 Average Difference: -0.078 +/- 1.658 ppm DATA CS_STAT_INFO CA RMS: 0.760 ppm Count: 63 Average Difference: 0.092 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 58 Average Difference: -0.218 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 63 Average Difference: -0.044 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.523 2.191 RESID 22 (A): H 7.847 7.847 8.501 -0.654 RESID 23 (A): HA 4.092 4.092 4.573 -0.481 RESID 23 (A): C 173.419 173.419 177.690 -4.271 RESID 23 (A): CA 51.518 51.518 51.925 -0.407 RESID 23 (A): CB 20.627 20.627 19.705 0.922 RESID 24 (T): N 116.995 116.995 119.462 -2.467 RESID 24 (T): HA 4.178 4.178 4.149 0.029 RESID 24 (T): C 172.092 172.092 173.653 -1.561 RESID 24 (T): CA 62.513 62.513 63.119 -0.606 RESID 24 (T): CB 70.299 70.299 69.653 0.646 RESID 24 (T): H 8.348 8.348 8.232 0.116 RESID 25 (E): N 128.063 128.063 126.714 1.349 RESID 25 (E): HA 2.971 2.971 3.413 -0.442 RESID 25 (E): C 176.140 176.140 175.807 0.333 RESID 25 (E): CA 55.053 55.053 55.642 -0.589 RESID 25 (E): CB 29.593 29.593 29.780 -0.187 RESID 25 (E): H 8.518 8.518 8.407 0.111 RESID 26 (L): N 128.014 128.014 128.717 -0.703 RESID 26 (L): HA 4.376 4.376 4.389 -0.013 RESID 26 (L): C 177.240 177.240 176.947 0.293 RESID 26 (L): CA 54.104 54.104 54.654 -0.550 RESID 26 (L): CB 43.233 43.233 42.630 0.604 RESID 26 (L): H 8.487 8.487 8.187 0.300 RESID 27 (T): N 110.909 110.909 111.302 -0.393 RESID 27 (T): H 8.052 8.052 8.131 -0.079 RESID 28 (P): HA 3.707 3.707 3.967 -0.260 RESID 28 (P): C 179.595 179.595 179.004 0.591 RESID 28 (P): CA 65.752 65.752 65.743 0.009 RESID 28 (P): CB 31.407 31.407 31.761 -0.354 RESID 29 (E): N 116.083 116.083 118.841 -2.758 RESID 29 (E): HA 3.829 3.829 4.065 -0.236 RESID 29 (E): C 179.461 179.461 178.745 0.716 RESID 29 (E): CA 59.728 59.728 59.303 0.425 RESID 29 (E): CB 28.787 28.787 29.004 -0.217 RESID 29 (E): H 8.449 8.449 8.775 -0.326 RESID 30 (Q): N 119.269 119.269 118.710 0.559 RESID 30 (Q): HA 3.823 3.823 4.066 -0.243 RESID 30 (Q): C 178.660 178.660 178.363 0.297 RESID 30 (Q): CA 57.808 57.808 58.076 -0.268 RESID 30 (Q): CB 29.581 29.581 28.799 0.782 RESID 30 (Q): H 7.383 7.383 7.637 -0.254 RESID 31 (A): N 120.163 120.163 121.725 -1.562 RESID 31 (A): HA 3.258 3.258 3.748 -0.490 RESID 31 (A): C 179.172 179.172 178.366 0.806 RESID 31 (A): CA 54.221 54.221 53.899 0.322 RESID 31 (A): CB 17.456 17.456 17.945 -0.489 RESID 31 (A): H 8.037 8.037 8.228 -0.191 RESID 32 (A): N 116.614 116.614 119.660 -3.046 RESID 32 (A): HA 3.977 3.977 4.095 -0.118 RESID 32 (A): C 178.159 178.159 178.848 -0.689 RESID 32 (A): CA 53.575 53.575 53.919 -0.344 RESID 32 (A): CB 18.244 18.244 18.756 -0.512 RESID 32 (A): H 7.231 7.231 7.504 -0.273 RESID 33 (A): N 118.162 118.162 120.929 -2.767 RESID 33 (A): HA 4.250 4.250 4.091 0.159 RESID 33 (A): C 176.862 176.862 177.843 -0.981 RESID 33 (A): CA 52.158 52.158 53.750 -1.592 RESID 33 (A): CB 19.637 19.637 19.310 0.327 RESID 33 (A): H 6.941 6.941 7.595 -0.654 RESID 34 (L): N 119.497 119.497 117.601 1.896 RESID 34 (L): HA 4.580 4.580 4.720 -0.140 RESID 34 (L): C 175.517 175.517 175.612 -0.095 RESID 34 (L): CA 53.385 53.385 53.865 -0.480 RESID 34 (L): CB 46.147 46.147 43.923 2.224 RESID 34 (L): H 7.353 7.353 7.544 -0.191 RESID 35 (K): N 120.623 120.623 120.544 0.079 RESID 35 (K): HA 4.992 4.992 4.763 0.229 RESID 35 (K): CA 52.386 52.386 52.645 -0.259 RESID 35 (K): H 8.474 8.474 8.396 0.078 RESID 36 (P): HA 3.859 3.859 4.432 -0.573 RESID 36 (P): C 176.599 176.599 176.597 0.002 RESID 36 (P): CA 62.929 62.929 62.394 0.535 RESID 36 (P): CB 32.965 32.965 31.256 1.709 RESID 37 (Y): N 117.338 117.338 123.506 -6.168 RESID 37 (Y): HA 4.793 4.793 4.409 0.384 RESID 37 (Y): C 174.043 174.043 175.359 -1.316 RESID 37 (Y): CA 56.537 56.537 58.169 -1.632 RESID 37 (Y): CB 38.868 38.868 38.944 -0.076 RESID 37 (Y): H 8.514 8.514 8.659 -0.145 RESID 38 (D): N 118.814 118.814 118.451 0.363 RESID 38 (D): HA 4.435 4.435 4.626 -0.191 RESID 38 (D): C 172.619 172.619 173.536 -0.917 RESID 38 (D): CA 52.407 52.407 52.866 -0.459 RESID 38 (D): CB 43.197 43.197 43.072 0.125 RESID 38 (D): H 7.146 7.146 7.025 0.121 RESID 39 (R): N 121.789 121.789 120.905 0.884 RESID 39 (R): HA 5.143 5.143 4.674 0.469 RESID 39 (R): C 175.199 175.199 174.568 0.631 RESID 39 (R): CA 55.216 55.216 55.257 -0.041 RESID 39 (R): CB 33.535 33.535 32.838 0.697 RESID 39 (R): H 8.683 8.683 8.172 0.511 RESID 40 (I): N 122.495 122.495 123.152 -0.657 RESID 40 (I): HA 4.536 4.536 4.502 0.034 RESID 40 (I): C 173.378 173.378 173.849 -0.471 RESID 40 (I): CA 59.241 59.241 60.302 -1.061 RESID 40 (I): CB 41.395 41.395 39.819 1.576 RESID 40 (I): H 9.407 9.407 8.642 0.765 RESID 41 (V): N 121.345 121.345 124.026 -2.681 RESID 41 (V): HA 4.909 4.909 4.876 0.033 RESID 41 (V): C 175.964 175.964 175.735 0.229 RESID 41 (V): CA 60.780 60.780 61.232 -0.452 RESID 41 (V): CB 34.265 34.265 33.139 1.126 RESID 41 (V): H 8.162 8.162 8.161 0.001 RESID 42 (I): N 127.439 127.439 125.054 2.385 RESID 42 (I): HA 4.607 4.607 4.773 -0.166 RESID 42 (I): C 174.602 174.602 174.239 0.363 RESID 42 (I): CA 59.121 59.121 59.348 -0.227 RESID 42 (I): CB 41.225 41.225 41.605 -0.380 RESID 42 (I): H 9.216 9.216 8.546 0.670 RESID 43 (T): N 116.415 116.415 114.270 2.145 RESID 43 (T): HA 5.709 5.709 4.783 0.926 RESID 43 (T): C 174.350 174.350 173.807 0.543 RESID 43 (T): CA 59.016 59.016 60.456 -1.440 RESID 43 (T): CB 71.587 71.587 70.467 1.120 RESID 43 (T): H 8.331 8.331 8.123 0.208 RESID 44 (G): N 108.844 108.844 112.512 -3.668 RESID 44 (G): C 182.523 182.523 172.287 10.236 RESID 44 (G): CA 45.118 45.118 43.542 1.576 RESID 44 (G): H 8.301 8.301 8.772 -0.471 RESID 45 (R): N 120.984 120.984 118.969 2.015 RESID 45 (R): HA 4.742 4.742 4.870 -0.128 RESID 45 (R): C 175.296 175.296 175.176 0.120 RESID 45 (R): CA 54.732 54.732 54.494 0.238 RESID 45 (R): CB 29.624 29.624 34.449 -4.825 RESID 45 (R): H 7.834 7.834 8.485 -0.651 RESID 46 (F): N 121.772 121.772 125.365 -3.593 RESID 46 (F): H 7.522 7.522 8.468 -0.946 RESID 47 (N): N 118.980 118.980 125.625 -6.645 RESID 47 (N): HA 4.515 4.515 4.641 -0.126 RESID 47 (N): C 174.756 174.756 173.730 1.026 RESID 47 (N): CA 54.988 54.988 53.196 1.792 RESID 47 (N): CB 38.817 38.817 41.314 -2.497 RESID 47 (N): H 7.765 7.765 8.182 -0.417 RESID 48 (A): N 118.980 118.980 121.694 -2.714 RESID 48 (A): HA 4.594 4.594 4.432 0.162 RESID 48 (A): C 177.503 177.503 176.267 1.236 RESID 48 (A): CA 50.742 50.742 51.737 -0.995 RESID 48 (A): CB 22.001 22.001 20.456 1.546 RESID 48 (A): H 7.765 7.765 7.542 0.223 RESID 49 (I): N 122.249 122.249 120.400 1.849 RESID 49 (I): HA 3.288 3.288 3.964 -0.676 RESID 49 (I): C 176.947 176.947 177.111 -0.164 RESID 49 (I): CA 62.863 62.863 62.944 -0.081 RESID 49 (I): CB 37.336 37.336 38.295 -0.959 RESID 49 (I): H 8.755 8.755 8.320 0.435 RESID 50 (G): N 108.009 108.009 105.395 2.614 RESID 50 (G): C 176.605 176.605 175.833 0.772 RESID 50 (G): CA 46.740 46.740 46.252 0.488 RESID 50 (G): H 8.445 8.445 8.524 -0.079 RESID 51 (D): N 119.967 119.967 121.871 -1.904 RESID 51 (D): HA 4.325 4.325 4.339 -0.014 RESID 51 (D): C 178.001 178.001 177.749 0.252 RESID 51 (D): CA 56.337 56.337 57.503 -1.166 RESID 51 (D): CB 41.213 41.213 41.013 0.201 RESID 51 (D): H 7.254 7.254 7.512 -0.258 RESID 52 (A): N 124.625 124.625 121.480 3.145 RESID 52 (A): HA 2.278 2.278 4.021 -1.743 RESID 52 (A): C 178.538 178.538 179.606 -1.068 RESID 52 (A): CA 54.040 54.040 54.515 -0.475 RESID 52 (A): CB 17.459 17.459 18.127 -0.668 RESID 52 (A): H 6.887 6.887 7.863 -0.976 RESID 53 (V): N 117.327 117.327 117.893 -0.566 RESID 53 (V): HA 3.091 3.091 3.557 -0.466 RESID 53 (V): C 178.081 178.081 177.953 0.128 RESID 53 (V): CA 67.040 67.040 66.031 1.009 RESID 53 (V): CB 31.204 31.204 30.655 0.549 RESID 53 (V): H 7.969 7.969 7.560 0.409 RESID 54 (S): N 115.334 115.334 115.696 -0.362 RESID 54 (S): HA 4.059 4.059 4.235 -0.176 RESID 54 (S): C 176.539 176.539 175.974 0.565 RESID 54 (S): CA 61.625 61.625 61.278 0.347 RESID 54 (S): CB 62.402 62.402 62.777 -0.375 RESID 54 (S): H 7.768 7.768 8.162 -0.394 RESID 55 (A): N 123.563 123.563 123.389 0.174 RESID 55 (A): HA 3.973 3.973 4.201 -0.228 RESID 55 (A): C 180.700 180.700 179.571 1.129 RESID 55 (A): CA 55.004 55.004 54.400 0.604 RESID 55 (A): CB 18.336 18.336 18.198 0.138 RESID 55 (A): H 7.195 7.195 7.228 -0.033 RESID 56 (V): N 120.853 120.853 120.441 0.412 RESID 56 (V): HA 3.057 3.057 3.345 -0.288 RESID 56 (V): C 176.088 176.088 177.389 -1.301 RESID 56 (V): CA 65.917 65.917 66.772 -0.855 RESID 56 (V): CB 30.315 30.315 31.215 -0.900 RESID 56 (V): H 7.686 7.686 8.039 -0.353 RESID 57 (S): N 113.822 113.822 114.606 -0.784 RESID 57 (S): HA 3.169 3.169 3.950 -0.781 RESID 57 (S): C 176.321 176.321 176.843 -0.522 RESID 57 (S): CA 60.743 60.743 61.806 -1.063 RESID 57 (S): CB 63.101 63.101 62.853 0.248 RESID 57 (S): H 7.738 7.738 7.844 -0.106 RESID 58 (R): N 116.993 116.993 122.751 -5.758 RESID 58 (R): HA 4.018 4.018 4.119 -0.101 RESID 58 (R): C 178.921 178.921 178.538 0.383 RESID 58 (R): CA 59.084 59.084 59.082 0.002 RESID 58 (R): CB 30.055 30.055 30.205 -0.150 RESID 58 (R): H 7.576 7.576 7.308 0.268 RESID 59 (R): N 120.229 120.229 118.615 1.614 RESID 59 (R): HA 4.090 4.090 4.111 -0.021 RESID 59 (R): C 177.979 177.979 178.460 -0.481 RESID 59 (R): CA 57.444 57.444 57.740 -0.296 RESID 59 (R): CB 28.379 28.379 29.563 -1.184 RESID 59 (R): H 7.570 7.570 7.996 -0.426 RESID 60 (A): N 121.756 121.756 122.328 -0.572 RESID 60 (A): HA 3.671 3.671 4.009 -0.338 RESID 60 (A): C 179.172 179.172 178.844 0.328 RESID 60 (A): CA 55.524 55.524 55.510 0.014 RESID 60 (A): CB 16.703 16.703 18.371 -1.668 RESID 60 (A): H 8.696 8.696 8.303 0.393 RESID 61 (D): N 118.500 118.500 118.205 0.295 RESID 61 (D): HA 4.385 4.385 4.527 -0.142 RESID 61 (D): C 180.565 180.565 178.366 2.199 RESID 61 (D): CA 57.523 57.523 56.751 0.772 RESID 61 (D): CB 39.649 39.649 41.092 -1.443 RESID 61 (D): H 8.137 8.137 7.911 0.226 RESID 62 (K): N 122.101 122.101 118.608 3.493 RESID 62 (K): HA 3.952 3.952 4.184 -0.232 RESID 62 (K): C 178.554 178.554 178.498 0.056 RESID 62 (K): CA 59.099 59.099 57.964 1.135 RESID 62 (K): CB 29.473 29.473 32.262 -2.789 RESID 62 (K): H 8.024 8.024 7.491 0.533 RESID 63 (E): N 116.090 116.090 115.977 0.113 RESID 63 (E): HA 4.344 4.344 4.394 -0.050 RESID 63 (E): C 176.266 176.266 177.581 -1.315 RESID 63 (E): CA 55.750 55.750 56.606 -0.856 RESID 63 (E): CB 29.418 29.418 30.584 -1.166 RESID 63 (E): H 7.834 7.834 7.814 0.020 RESID 64 (G): N 108.817 108.817 106.577 2.240 RESID 64 (G): C 174.442 174.442 173.619 0.823 RESID 64 (G): CA 45.605 45.605 44.904 0.702 RESID 64 (G): H 7.934 7.934 7.782 0.152 RESID 65 (A): N 123.776 123.776 122.837 0.939 RESID 65 (A): HA 4.380 4.380 4.788 -0.408 RESID 65 (A): C 176.492 176.492 176.767 -0.275 RESID 65 (A): CA 52.121 52.121 51.276 0.845 RESID 65 (A): CB 20.247 20.247 20.354 -0.107 RESID 65 (A): H 8.271 8.271 8.134 0.137 RESID 66 (A): N 122.824 122.824 125.811 -2.987 RESID 66 (A): HA 4.412 4.412 4.219 0.193 RESID 66 (A): C 179.038 179.038 177.049 1.989 RESID 66 (A): CA 53.490 53.490 53.617 -0.127 RESID 66 (A): CB 20.555 20.555 19.639 0.916 RESID 66 (A): H 8.464 8.464 8.394 0.070 RESID 67 (S): N 109.756 109.756 111.310 -1.554 RESID 67 (S): HA 5.646 5.646 5.623 0.023 RESID 67 (S): C 172.183 172.183 173.361 -1.178 RESID 67 (S): CA 56.725 56.725 57.313 -0.588 RESID 67 (S): CB 66.381 66.381 67.203 -0.822 RESID 67 (S): H 8.034 8.034 7.802 0.232 RESID 68 (F): N 116.125 116.125 115.969 0.156 RESID 68 (F): HA 6.023 6.023 5.659 0.364 RESID 68 (F): C 171.221 171.221 172.902 -1.681 RESID 68 (F): CA 55.671 55.671 56.908 -1.237 RESID 68 (F): CB 42.915 42.915 42.142 0.773 RESID 68 (F): H 8.534 8.534 8.928 -0.394 RESID 69 (Y): N 120.475 120.475 119.316 1.159 RESID 69 (Y): HA 4.764 4.764 4.853 -0.089 RESID 69 (Y): C 174.446 174.446 173.684 0.762 RESID 69 (Y): CA 57.026 57.026 58.005 -0.979 RESID 69 (Y): CB 43.495 43.495 42.102 1.393 RESID 69 (Y): H 9.297 9.297 8.893 0.404 RESID 70 (V): N 129.114 129.114 127.518 1.596 RESID 70 (V): HA 3.725 3.725 4.120 -0.395 RESID 70 (V): C 174.122 174.122 176.769 -2.647 RESID 70 (V): CA 64.325 64.325 63.382 0.943 RESID 70 (V): CB 30.659 30.659 30.151 0.509 RESID 70 (V): H 8.700 8.700 8.676 0.024 RESID 71 (V): N 126.782 126.782 123.360 3.422 RESID 71 (V): HA 3.801 3.801 4.464 -0.663 RESID 71 (V): C 176.347 176.347 176.225 0.122 RESID 71 (V): CA 62.922 62.922 62.762 0.160 RESID 71 (V): CB 33.335 33.335 32.886 0.449 RESID 71 (V): H 8.616 8.616 8.418 0.198 RESID 72 (D): N 117.539 117.539 119.608 -2.069 RESID 72 (D): HA 4.762 4.762 5.071 -0.309 RESID 72 (D): C 174.304 174.304 174.027 0.277 RESID 72 (D): CA 54.801 54.801 53.880 0.921 RESID 72 (D): CB 45.056 45.056 44.242 0.814 RESID 72 (D): H 7.582 7.582 7.855 -0.273 RESID 73 (T): N 116.553 116.553 113.862 2.691 RESID 73 (T): HA 5.001 5.001 5.219 -0.218 RESID 73 (T): C 173.416 173.416 173.332 0.084 RESID 73 (T): CA 60.724 60.724 60.645 0.079 RESID 73 (T): CB 70.966 70.966 72.297 -1.331 RESID 73 (T): H 8.015 8.015 8.237 -0.222 RESID 74 (S): N 117.369 117.369 115.502 1.867 RESID 74 (S): HA 4.569 4.569 4.762 -0.193 RESID 74 (S): C 172.077 172.077 172.733 -0.656 RESID 74 (S): CA 57.853 57.853 57.072 0.781 RESID 74 (S): CB 65.692 65.692 64.704 0.988 RESID 74 (S): H 8.669 8.669 8.734 -0.065 RESID 75 (E): N 124.926 124.926 119.742 5.184 RESID 75 (E): HA 4.028 4.028 4.803 -0.775 RESID 75 (E): C 176.203 176.203 175.333 0.870 RESID 75 (E): CA 55.403 55.403 55.822 -0.419 RESID 75 (E): CB 30.490 30.490 31.270 -0.780 RESID 75 (E): H 8.363 8.363 8.214 0.149 RESID 76 (F): N 123.612 123.612 115.757 7.855 RESID 76 (F): H 8.165 8.165 8.194 -0.029 RESID 79 (S): HA 4.231 4.231 4.669 -0.438 RESID 79 (S): C 175.491 175.491 174.190 1.301 RESID 79 (S): CA 59.249 59.249 58.177 1.072 RESID 79 (S): CB 64.551 64.551 62.145 2.406 RESID 80 (G): N 112.788 112.788 109.063 3.725 RESID 80 (G): C 173.159 173.159 173.818 -0.659 RESID 80 (G): CA 45.591 45.591 45.382 0.209 RESID 80 (G): H 9.057 9.057 8.082 0.975 RESID 81 (N): N 118.191 118.191 118.186 0.005 RESID 81 (N): HA 5.014 5.014 4.981 0.033 RESID 81 (N): C 174.456 174.456 174.745 -0.289 RESID 81 (N): CA 52.749 52.749 54.638 -1.889 RESID 81 (N): CB 39.791 39.791 39.367 0.424 RESID 81 (N): H 7.771 7.771 8.124 -0.353 RESID 82 (W): N 121.855 121.855 119.904 1.951 RESID 82 (W): HA 5.224 5.224 4.969 0.255 RESID 82 (W): C 175.336 175.336 173.821 1.515 RESID 82 (W): CA 56.205 56.205 55.422 0.783 RESID 82 (W): CB 32.840 32.840 30.777 2.062 RESID 82 (W): H 9.138 9.138 8.664 0.474 RESID 83 (R): N 121.329 121.329 126.141 -4.812 RESID 83 (R): HA 5.163 5.163 4.926 0.237 RESID 83 (R): C 175.012 175.012 174.442 0.570 RESID 83 (R): CA 55.111 55.111 54.350 0.761 RESID 83 (R): CB 32.912 32.912 32.605 0.307 RESID 83 (R): H 9.080 9.080 8.293 0.787 RESID 84 (V): N 128.424 128.424 122.358 6.066 RESID 84 (V): HA 4.746 4.746 4.646 0.100 RESID 84 (V): C 173.087 173.087 173.838 -0.751 RESID 84 (V): CA 60.910 60.910 60.082 0.828 RESID 84 (V): CB 34.156 34.156 33.938 0.218 RESID 84 (V): H 9.442 9.442 8.313 1.129 RESID 85 (V): N 126.897 126.897 125.926 0.971 RESID 85 (V): HA 4.742 4.742 4.322 0.420 RESID 85 (V): C 175.225 175.225 174.466 0.759 RESID 85 (V): CA 60.627 60.627 61.095 -0.468 RESID 85 (V): CB 34.130 34.130 33.279 0.851 RESID 85 (V): H 8.697 8.697 8.406 0.291 RESID 86 (A): N 128.589 128.589 130.437 -1.848 RESID 86 (A): HA 5.353 5.353 5.225 0.128 RESID 86 (A): C 174.893 174.893 175.094 -0.201 RESID 86 (A): CA 50.509 50.509 50.441 0.069 RESID 86 (A): CB 23.493 23.493 22.394 1.099 RESID 86 (A): H 9.346 9.346 8.979 0.367 RESID 87 (D): N 124.072 124.072 125.595 -1.523 RESID 87 (D): HA 5.532 5.532 4.653 0.879 RESID 87 (D): C 176.231 176.231 175.568 0.663 RESID 87 (D): CA 54.220 54.220 55.578 -1.358 RESID 87 (D): CB 42.819 42.819 42.309 0.511 RESID 87 (D): H 8.803 8.803 8.201 0.602 RESID 88 (V): N 111.577 111.577 117.401 -5.824 RESID 88 (V): HA 5.172 5.172 4.805 0.367 RESID 88 (V): C 173.940 173.940 174.109 -0.169 RESID 88 (V): CA 59.203 59.203 60.191 -0.988 RESID 88 (V): CB 34.159 34.159 33.729 0.430 RESID 88 (V): H 7.900 7.900 8.210 -0.310 RESID 89 (Y): N 117.873 117.873 123.589 -5.716 RESID 89 (Y): HA 4.999 4.999 5.003 -0.004 RESID 89 (Y): C 176.201 176.201 176.042 0.159 RESID 89 (Y): CA 57.535 57.535 57.039 0.496 RESID 89 (Y): CB 41.235 41.235 41.674 -0.439 RESID 89 (Y): H 8.290 8.290 8.723 -0.433 RESID 90 (K): N 121.674 121.674 120.907 0.767 RESID 90 (K): HA 4.519 4.519 4.411 0.108 RESID 90 (K): C 175.988 175.988 175.493 0.495 RESID 90 (K): CA 55.007 55.007 54.289 0.718 RESID 90 (K): CB 34.091 34.091 33.734 0.357 RESID 90 (K): H 8.923 8.923 8.699 0.224 N HA C CA CB H RESID 23 (A): ----- -0.481 -4.271 -0.407 0.922 ----- RESID 24 (T): -2.467 0.029 -1.561 -0.606 0.646 0.116 RESID 25 (E): 1.349 -0.442 0.333 -0.589 -0.187 0.111 RESID 26 (L): -0.703 -0.013 0.293 -0.550 0.604 0.300 RESID 27 (T): -0.393 ----- ----- ----- ----- -0.079 RESID 28 (P): ----- -0.260 0.591 0.009 -0.354 ----- RESID 29 (E): -2.758 -0.236 0.716 0.425 -0.217 -0.326 RESID 30 (Q): 0.559 -0.243 0.297 -0.268 0.782 -0.254 RESID 31 (A): -1.562 -0.490 0.806 0.322 -0.489 -0.191 RESID 32 (A): -3.046 -0.118 -0.689 -0.344 -0.512 -0.273 RESID 33 (A): -2.767 0.159 -0.981 -1.592 0.327 -0.654 RESID 34 (L): 1.896 -0.140 -0.095 -0.480 2.224 -0.191 RESID 35 (K): 0.079 0.229 ----- -0.259 ----- 0.078 RESID 36 (P): ----- -0.573 0.002 0.535 1.709 ----- RESID 37 (Y): -6.168 0.384 -1.316 -1.632 -0.076 -0.145 RESID 38 (D): 0.363 -0.191 -0.917 -0.459 0.125 0.121 RESID 39 (R): 0.884 0.469 0.631 -0.041 0.697 0.511 RESID 40 (I): -0.657 0.034 -0.471 -1.061 1.576 0.765 RESID 41 (V): -2.681 0.033 0.229 -0.452 1.126 0.001 RESID 42 (I): 2.385 -0.166 0.363 -0.227 -0.380 0.670 RESID 43 (T): 2.145 0.926 0.543 -1.440 1.120 0.208 RESID 44 (G): -3.668 ----- 10.236 1.576 ----- -0.471 RESID 45 (R): 2.015 -0.128 0.120 0.238 -4.825 -0.651 RESID 46 (F): -3.593 ----- ----- ----- ----- -0.946 RESID 47 (N): -6.645 -0.126 1.026 1.792 -2.497 -0.417 RESID 48 (A): -2.714 0.162 1.236 -0.995 1.546 0.223 RESID 49 (I): 1.849 -0.676 -0.164 -0.081 -0.959 0.435 RESID 50 (G): 2.614 ----- 0.772 0.488 ----- -0.079 RESID 51 (D): -1.904 -0.014 0.252 -1.166 0.201 -0.258 RESID 52 (A): 3.145 -1.743 -1.068 -0.475 -0.668 -0.976 RESID 53 (V): -0.566 -0.466 0.128 1.009 0.549 0.409 RESID 54 (S): -0.362 -0.176 0.565 0.347 -0.375 -0.394 RESID 55 (A): 0.174 -0.228 1.129 0.604 0.138 -0.033 RESID 56 (V): 0.412 -0.288 -1.301 -0.855 -0.900 -0.353 RESID 57 (S): -0.784 -0.781 -0.522 -1.063 0.248 -0.106 RESID 58 (R): -5.758 -0.101 0.383 0.002 -0.150 0.268 RESID 59 (R): 1.614 -0.021 -0.481 -0.296 -1.184 -0.426 RESID 60 (A): -0.572 -0.338 0.328 0.014 -1.668 0.393 RESID 61 (D): 0.295 -0.142 2.199 0.772 -1.443 0.226 RESID 62 (K): 3.493 -0.232 0.056 1.135 -2.789 0.533 RESID 63 (E): 0.113 -0.050 -1.315 -0.856 -1.166 0.020 RESID 64 (G): 2.240 ----- 0.823 0.702 ----- 0.152 RESID 65 (A): 0.939 -0.408 -0.275 0.845 -0.107 0.137 RESID 66 (A): -2.987 0.193 1.989 -0.127 0.916 0.070 RESID 67 (S): -1.554 0.023 -1.178 -0.588 -0.822 0.232 RESID 68 (F): 0.156 0.364 -1.681 -1.237 0.773 -0.394 RESID 69 (Y): 1.159 -0.089 0.762 -0.979 1.393 0.404 RESID 70 (V): 1.596 -0.395 -2.647 0.943 0.509 0.024 RESID 71 (V): 3.422 -0.663 0.122 0.160 0.449 0.198 RESID 72 (D): -2.069 -0.309 0.277 0.921 0.814 -0.273 RESID 73 (T): 2.691 -0.218 0.084 0.079 -1.331 -0.222 RESID 74 (S): 1.867 -0.193 -0.656 0.781 0.988 -0.065 RESID 75 (E): 5.184 -0.775 0.870 -0.419 -0.780 0.149 RESID 76 (F): 7.855 ----- ----- ----- ----- -0.029 RESID 79 (S): ----- -0.438 1.301 1.072 2.406 ----- RESID 80 (G): 3.725 ----- -0.659 0.209 ----- 0.975 RESID 81 (N): 0.005 0.033 -0.289 -1.889 0.424 -0.353 RESID 82 (W): 1.951 0.255 1.515 0.783 2.062 0.474 RESID 83 (R): -4.812 0.237 0.570 0.761 0.307 0.787 RESID 84 (V): 6.066 0.100 -0.751 0.828 0.218 1.129 RESID 85 (V): 0.971 0.420 0.759 -0.468 0.851 0.291 RESID 86 (A): -1.848 0.128 -0.201 0.069 1.099 0.367 RESID 87 (D): -1.523 0.879 0.663 -1.358 0.511 0.602 RESID 88 (V): -5.824 0.367 -0.169 -0.988 0.430 -0.310 RESID 89 (Y): -5.716 -0.004 0.159 0.496 -0.439 -0.433 RESID 90 (K): 0.767 0.108 0.495 0.718 0.357 0.224 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 63 Average Difference: 0.126 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 67 Average Difference: 0.117 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.665 ppm Count: 62 Average Difference: -0.161 +/- 1.671 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 63 Average Difference: 0.089 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 58 Average Difference: -0.081 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 63 Average Difference: -0.026 +/- 0.431 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 125.496 0.218 RESID 22 (A): H 7.847 7.847 8.166 -0.319 RESID 23 (A): HA 4.092 4.092 4.639 -0.547 RESID 23 (A): C 173.419 173.419 177.789 -4.370 RESID 23 (A): CA 51.518 51.518 52.204 -0.686 RESID 23 (A): CB 20.627 20.627 19.416 1.210 RESID 24 (T): N 116.995 116.995 120.069 -3.074 RESID 24 (T): HA 4.178 4.178 4.250 -0.072 RESID 24 (T): C 172.092 172.092 173.712 -1.620 RESID 24 (T): CA 62.513 62.513 62.914 -0.401 RESID 24 (T): CB 70.299 70.299 69.943 0.356 RESID 24 (T): H 8.348 8.348 8.088 0.260 RESID 25 (E): N 128.063 128.063 126.277 1.786 RESID 25 (E): HA 2.971 2.971 3.392 -0.421 RESID 25 (E): C 176.140 176.140 175.909 0.231 RESID 25 (E): CA 55.053 55.053 55.641 -0.588 RESID 25 (E): CB 29.593 29.593 29.744 -0.151 RESID 25 (E): H 8.518 8.518 8.441 0.077 RESID 26 (L): N 128.014 128.014 128.395 -0.381 RESID 26 (L): HA 4.376 4.376 4.311 0.065 RESID 26 (L): C 177.240 177.240 176.955 0.285 RESID 26 (L): CA 54.104 54.104 54.608 -0.503 RESID 26 (L): CB 43.233 43.233 42.486 0.747 RESID 26 (L): H 8.487 8.487 8.337 0.150 RESID 27 (T): N 110.909 110.909 112.041 -1.132 RESID 27 (T): H 8.052 8.052 8.164 -0.112 RESID 28 (P): HA 3.707 3.707 3.795 -0.088 RESID 28 (P): C 179.595 179.595 178.537 1.058 RESID 28 (P): CA 65.752 65.752 65.499 0.253 RESID 28 (P): CB 31.407 31.407 31.772 -0.365 RESID 29 (E): N 116.083 116.083 118.180 -2.097 RESID 29 (E): HA 3.829 3.829 4.044 -0.215 RESID 29 (E): C 179.461 179.461 179.007 0.454 RESID 29 (E): CA 59.728 59.728 59.275 0.453 RESID 29 (E): CB 28.787 28.787 29.200 -0.413 RESID 29 (E): H 8.449 8.449 8.535 -0.086 RESID 30 (Q): N 119.269 119.269 118.016 1.253 RESID 30 (Q): HA 3.823 3.823 4.006 -0.183 RESID 30 (Q): C 178.660 178.660 178.306 0.354 RESID 30 (Q): CA 57.808 57.808 57.845 -0.037 RESID 30 (Q): CB 29.581 29.581 28.070 1.512 RESID 30 (Q): H 7.383 7.383 7.574 -0.191 RESID 31 (A): N 120.163 120.163 121.139 -0.976 RESID 31 (A): HA 3.258 3.258 3.655 -0.397 RESID 31 (A): C 179.172 179.172 178.515 0.657 RESID 31 (A): CA 54.221 54.221 54.014 0.207 RESID 31 (A): CB 17.456 17.456 17.702 -0.246 RESID 31 (A): H 8.037 8.037 7.889 0.148 RESID 32 (A): N 116.614 116.614 118.934 -2.320 RESID 32 (A): HA 3.977 3.977 4.088 -0.111 RESID 32 (A): C 178.159 178.159 178.471 -0.312 RESID 32 (A): CA 53.575 53.575 53.666 -0.091 RESID 32 (A): CB 18.244 18.244 18.830 -0.586 RESID 32 (A): H 7.231 7.231 7.350 -0.119 RESID 33 (A): N 118.162 118.162 120.125 -1.963 RESID 33 (A): HA 4.250 4.250 4.323 -0.073 RESID 33 (A): C 176.862 176.862 177.564 -0.702 RESID 33 (A): CA 52.158 52.158 52.916 -0.758 RESID 33 (A): CB 19.637 19.637 19.540 0.097 RESID 33 (A): H 6.941 6.941 7.549 -0.608 RESID 34 (L): N 119.497 119.497 119.193 0.304 RESID 34 (L): HA 4.580 4.580 4.588 -0.008 RESID 34 (L): C 175.517 175.517 175.267 0.250 RESID 34 (L): CA 53.385 53.385 53.769 -0.384 RESID 34 (L): CB 46.147 46.147 44.460 1.687 RESID 34 (L): H 7.353 7.353 7.246 0.107 RESID 35 (K): N 120.623 120.623 122.045 -1.422 RESID 35 (K): HA 4.992 4.992 4.744 0.248 RESID 35 (K): CA 52.386 52.386 53.200 -0.814 RESID 35 (K): H 8.474 8.474 8.454 0.020 RESID 36 (P): HA 3.859 3.859 4.261 -0.402 RESID 36 (P): C 176.599 176.599 176.362 0.237 RESID 36 (P): CA 62.929 62.929 62.370 0.559 RESID 36 (P): CB 32.965 32.965 31.796 1.169 RESID 37 (Y): N 117.338 117.338 117.769 -0.431 RESID 37 (Y): HA 4.793 4.793 4.754 0.039 RESID 37 (Y): C 174.043 174.043 175.319 -1.276 RESID 37 (Y): CA 56.537 56.537 57.393 -0.856 RESID 37 (Y): CB 38.868 38.868 39.967 -1.099 RESID 37 (Y): H 8.514 8.514 8.117 0.397 RESID 38 (D): N 118.814 118.814 119.372 -0.558 RESID 38 (D): HA 4.435 4.435 4.691 -0.256 RESID 38 (D): C 172.619 172.619 173.484 -0.865 RESID 38 (D): CA 52.407 52.407 53.362 -0.955 RESID 38 (D): CB 43.197 43.197 43.439 -0.242 RESID 38 (D): H 7.146 7.146 7.010 0.136 RESID 39 (R): N 121.789 121.789 121.240 0.549 RESID 39 (R): HA 5.143 5.143 4.793 0.350 RESID 39 (R): C 175.199 175.199 174.657 0.542 RESID 39 (R): CA 55.216 55.216 55.174 0.042 RESID 39 (R): CB 33.535 33.535 32.382 1.153 RESID 39 (R): H 8.683 8.683 8.319 0.364 RESID 40 (I): N 122.495 122.495 122.836 -0.341 RESID 40 (I): HA 4.536 4.536 4.406 0.130 RESID 40 (I): C 173.378 173.378 173.663 -0.285 RESID 40 (I): CA 59.241 59.241 60.180 -0.939 RESID 40 (I): CB 41.395 41.395 39.978 1.417 RESID 40 (I): H 9.407 9.407 8.934 0.473 RESID 41 (V): N 121.345 121.345 122.678 -1.333 RESID 41 (V): HA 4.909 4.909 4.856 0.053 RESID 41 (V): C 175.964 175.964 174.095 1.869 RESID 41 (V): CA 60.780 60.780 60.772 0.008 RESID 41 (V): CB 34.265 34.265 35.099 -0.834 RESID 41 (V): H 8.162 8.162 8.149 0.013 RESID 42 (I): N 127.439 127.439 123.105 4.334 RESID 42 (I): HA 4.607 4.607 4.797 -0.190 RESID 42 (I): C 174.602 174.602 174.542 0.060 RESID 42 (I): CA 59.121 59.121 59.419 -0.298 RESID 42 (I): CB 41.225 41.225 40.748 0.477 RESID 42 (I): H 9.216 9.216 8.502 0.714 RESID 43 (T): N 116.415 116.415 111.955 4.460 RESID 43 (T): HA 5.709 5.709 4.563 1.146 RESID 43 (T): C 174.350 174.350 174.397 -0.047 RESID 43 (T): CA 59.016 59.016 60.433 -1.417 RESID 43 (T): CB 71.587 71.587 70.252 1.335 RESID 43 (T): H 8.331 8.331 8.102 0.229 RESID 44 (G): N 108.844 108.844 111.463 -2.619 RESID 44 (G): C 182.523 182.523 172.534 9.989 RESID 44 (G): CA 45.118 45.118 43.499 1.619 RESID 44 (G): H 8.301 8.301 8.238 0.063 RESID 45 (R): N 120.984 120.984 120.794 0.190 RESID 45 (R): HA 4.742 4.742 4.646 0.096 RESID 45 (R): C 175.296 175.296 176.145 -0.849 RESID 45 (R): CA 54.732 54.732 55.089 -0.357 RESID 45 (R): CB 29.624 29.624 32.949 -3.325 RESID 45 (R): H 7.834 7.834 8.648 -0.814 RESID 46 (F): N 121.772 121.772 124.381 -2.609 RESID 46 (F): H 7.522 7.522 8.716 -1.194 RESID 47 (N): N 118.980 118.980 125.048 -6.068 RESID 47 (N): HA 4.515 4.515 4.834 -0.319 RESID 47 (N): C 174.756 174.756 173.831 0.925 RESID 47 (N): CA 54.988 54.988 53.449 1.539 RESID 47 (N): CB 38.817 38.817 41.357 -2.540 RESID 47 (N): H 7.765 7.765 8.287 -0.522 RESID 48 (A): N 118.980 118.980 121.271 -2.291 RESID 48 (A): HA 4.594 4.594 4.518 0.076 RESID 48 (A): C 177.503 177.503 176.754 0.749 RESID 48 (A): CA 50.742 50.742 51.794 -1.052 RESID 48 (A): CB 22.001 22.001 20.377 1.624 RESID 48 (A): H 7.765 7.765 7.833 -0.068 RESID 49 (I): N 122.249 122.249 121.511 0.738 RESID 49 (I): HA 3.288 3.288 4.217 -0.929 RESID 49 (I): C 176.947 176.947 177.111 -0.164 RESID 49 (I): CA 62.863 62.863 63.596 -0.733 RESID 49 (I): CB 37.336 37.336 38.150 -0.814 RESID 49 (I): H 8.755 8.755 8.468 0.287 RESID 50 (G): N 108.009 108.009 106.432 1.577 RESID 50 (G): C 176.605 176.605 175.953 0.652 RESID 50 (G): CA 46.740 46.740 46.827 -0.087 RESID 50 (G): H 8.445 8.445 8.557 -0.112 RESID 51 (D): N 119.967 119.967 121.574 -1.607 RESID 51 (D): HA 4.325 4.325 4.401 -0.076 RESID 51 (D): C 178.001 178.001 178.012 -0.011 RESID 51 (D): CA 56.337 56.337 57.428 -1.091 RESID 51 (D): CB 41.213 41.213 40.779 0.435 RESID 51 (D): H 7.254 7.254 8.417 -1.163 RESID 52 (A): N 124.625 124.625 121.981 2.644 RESID 52 (A): HA 2.278 2.278 3.994 -1.716 RESID 52 (A): C 178.538 178.538 179.757 -1.219 RESID 52 (A): CA 54.040 54.040 54.720 -0.680 RESID 52 (A): CB 17.459 17.459 18.129 -0.670 RESID 52 (A): H 6.887 6.887 7.449 -0.562 RESID 53 (V): N 117.327 117.327 118.066 -0.739 RESID 53 (V): HA 3.091 3.091 3.566 -0.475 RESID 53 (V): C 178.081 178.081 177.984 0.097 RESID 53 (V): CA 67.040 67.040 66.560 0.480 RESID 53 (V): CB 31.204 31.204 30.506 0.698 RESID 53 (V): H 7.969 7.969 8.212 -0.243 RESID 54 (S): N 115.334 115.334 115.500 -0.166 RESID 54 (S): HA 4.059 4.059 4.125 -0.066 RESID 54 (S): C 176.539 176.539 176.493 0.046 RESID 54 (S): CA 61.625 61.625 61.367 0.258 RESID 54 (S): CB 62.402 62.402 62.889 -0.487 RESID 54 (S): H 7.768 7.768 8.023 -0.255 RESID 55 (A): N 123.563 123.563 124.043 -0.480 RESID 55 (A): HA 3.973 3.973 4.106 -0.133 RESID 55 (A): C 180.700 180.700 179.549 1.151 RESID 55 (A): CA 55.004 55.004 54.632 0.373 RESID 55 (A): CB 18.336 18.336 18.182 0.154 RESID 55 (A): H 7.195 7.195 7.278 -0.083 RESID 56 (V): N 120.853 120.853 119.228 1.625 RESID 56 (V): HA 3.057 3.057 3.393 -0.336 RESID 56 (V): C 176.088 176.088 177.571 -1.483 RESID 56 (V): CA 65.917 65.917 66.766 -0.849 RESID 56 (V): CB 30.315 30.315 31.245 -0.930 RESID 56 (V): H 7.686 7.686 8.132 -0.446 RESID 57 (S): N 113.822 113.822 114.759 -0.937 RESID 57 (S): HA 3.169 3.169 3.909 -0.740 RESID 57 (S): C 176.321 176.321 176.611 -0.290 RESID 57 (S): CA 60.743 60.743 61.388 -0.645 RESID 57 (S): CB 63.101 63.101 62.613 0.488 RESID 57 (S): H 7.738 7.738 8.078 -0.340 RESID 58 (R): N 116.993 116.993 122.632 -5.639 RESID 58 (R): HA 4.018 4.018 4.024 -0.006 RESID 58 (R): C 178.921 178.921 178.342 0.579 RESID 58 (R): CA 59.084 59.084 59.191 -0.107 RESID 58 (R): CB 30.055 30.055 30.148 -0.093 RESID 58 (R): H 7.576 7.576 7.487 0.089 RESID 59 (R): N 120.229 120.229 118.847 1.382 RESID 59 (R): HA 4.090 4.090 4.022 0.068 RESID 59 (R): C 177.979 177.979 178.602 -0.623 RESID 59 (R): CA 57.444 57.444 58.342 -0.898 RESID 59 (R): CB 28.379 28.379 29.473 -1.093 RESID 59 (R): H 7.570 7.570 7.941 -0.371 RESID 60 (A): N 121.756 121.756 121.011 0.745 RESID 60 (A): HA 3.671 3.671 4.057 -0.386 RESID 60 (A): C 179.172 179.172 178.803 0.369 RESID 60 (A): CA 55.524 55.524 54.998 0.526 RESID 60 (A): CB 16.703 16.703 18.450 -1.747 RESID 60 (A): H 8.696 8.696 8.009 0.687 RESID 61 (D): N 118.500 118.500 118.167 0.333 RESID 61 (D): HA 4.385 4.385 4.464 -0.079 RESID 61 (D): C 180.565 180.565 178.369 2.196 RESID 61 (D): CA 57.523 57.523 56.970 0.553 RESID 61 (D): CB 39.649 39.649 41.152 -1.503 RESID 61 (D): H 8.137 8.137 8.100 0.037 RESID 62 (K): N 122.101 122.101 118.329 3.772 RESID 62 (K): HA 3.952 3.952 4.209 -0.257 RESID 62 (K): C 178.554 178.554 178.556 -0.002 RESID 62 (K): CA 59.099 59.099 57.546 1.553 RESID 62 (K): CB 29.473 29.473 32.328 -2.855 RESID 62 (K): H 8.024 8.024 7.632 0.392 RESID 63 (E): N 116.090 116.090 117.004 -0.914 RESID 63 (E): HA 4.344 4.344 4.458 -0.114 RESID 63 (E): C 176.266 176.266 177.422 -1.156 RESID 63 (E): CA 55.750 55.750 56.392 -0.642 RESID 63 (E): CB 29.418 29.418 30.049 -0.631 RESID 63 (E): H 7.834 7.834 7.930 -0.096 RESID 64 (G): N 108.817 108.817 107.435 1.382 RESID 64 (G): C 174.442 174.442 174.327 0.115 RESID 64 (G): CA 45.605 45.605 45.417 0.188 RESID 64 (G): H 7.934 7.934 7.545 0.389 RESID 65 (A): N 123.776 123.776 123.155 0.621 RESID 65 (A): HA 4.380 4.380 4.603 -0.223 RESID 65 (A): C 176.492 176.492 177.438 -0.946 RESID 65 (A): CA 52.121 52.121 51.883 0.238 RESID 65 (A): CB 20.247 20.247 20.054 0.193 RESID 65 (A): H 8.271 8.271 7.671 0.600 RESID 66 (A): N 122.824 122.824 126.338 -3.514 RESID 66 (A): HA 4.412 4.412 4.195 0.217 RESID 66 (A): C 179.038 179.038 177.483 1.555 RESID 66 (A): CA 53.490 53.490 54.238 -0.748 RESID 66 (A): CB 20.555 20.555 19.514 1.041 RESID 66 (A): H 8.464 8.464 8.421 0.043 RESID 67 (S): N 109.756 109.756 110.595 -0.839 RESID 67 (S): HA 5.646 5.646 5.599 0.047 RESID 67 (S): C 172.183 172.183 173.196 -1.013 RESID 67 (S): CA 56.725 56.725 57.242 -0.517 RESID 67 (S): CB 66.381 66.381 67.136 -0.756 RESID 67 (S): H 8.034 8.034 8.010 0.024 RESID 68 (F): N 116.125 116.125 115.905 0.220 RESID 68 (F): HA 6.023 6.023 5.852 0.171 RESID 68 (F): C 171.221 171.221 173.011 -1.790 RESID 68 (F): CA 55.671 55.671 56.421 -0.750 RESID 68 (F): CB 42.915 42.915 42.497 0.418 RESID 68 (F): H 8.534 8.534 8.921 -0.387 RESID 69 (Y): N 120.475 120.475 119.353 1.122 RESID 69 (Y): HA 4.764 4.764 4.866 -0.102 RESID 69 (Y): C 174.446 174.446 173.697 0.749 RESID 69 (Y): CA 57.026 57.026 57.917 -0.891 RESID 69 (Y): CB 43.495 43.495 42.065 1.430 RESID 69 (Y): H 9.297 9.297 9.090 0.207 RESID 70 (V): N 129.114 129.114 127.716 1.398 RESID 70 (V): HA 3.725 3.725 4.029 -0.304 RESID 70 (V): C 174.122 174.122 175.335 -1.213 RESID 70 (V): CA 64.325 64.325 63.914 0.411 RESID 70 (V): CB 30.659 30.659 31.102 -0.443 RESID 70 (V): H 8.700 8.700 8.683 0.017 RESID 71 (V): N 126.782 126.782 127.358 -0.576 RESID 71 (V): HA 3.801 3.801 4.200 -0.399 RESID 71 (V): C 176.347 176.347 175.425 0.922 RESID 71 (V): CA 62.922 62.922 61.935 0.987 RESID 71 (V): CB 33.335 33.335 33.073 0.262 RESID 71 (V): H 8.616 8.616 8.309 0.307 RESID 72 (D): N 117.539 117.539 119.566 -2.027 RESID 72 (D): HA 4.762 4.762 4.855 -0.093 RESID 72 (D): C 174.304 174.304 173.922 0.382 RESID 72 (D): CA 54.801 54.801 53.599 1.202 RESID 72 (D): CB 45.056 45.056 43.635 1.421 RESID 72 (D): H 7.582 7.582 7.878 -0.296 RESID 73 (T): N 116.553 116.553 113.181 3.372 RESID 73 (T): HA 5.001 5.001 5.033 -0.032 RESID 73 (T): C 173.416 173.416 173.200 0.216 RESID 73 (T): CA 60.724 60.724 61.051 -0.327 RESID 73 (T): CB 70.966 70.966 69.751 1.215 RESID 73 (T): H 8.015 8.015 8.304 -0.289 RESID 74 (S): N 117.369 117.369 120.271 -2.902 RESID 74 (S): HA 4.569 4.569 4.922 -0.353 RESID 74 (S): C 172.077 172.077 172.843 -0.766 RESID 74 (S): CA 57.853 57.853 56.797 1.056 RESID 74 (S): CB 65.692 65.692 64.626 1.066 RESID 74 (S): H 8.669 8.669 8.538 0.131 RESID 75 (E): N 124.926 124.926 119.275 5.651 RESID 75 (E): HA 4.028 4.028 4.962 -0.934 RESID 75 (E): C 176.203 176.203 175.215 0.988 RESID 75 (E): CA 55.403 55.403 55.074 0.329 RESID 75 (E): CB 30.490 30.490 32.860 -2.370 RESID 75 (E): H 8.363 8.363 8.105 0.258 RESID 76 (F): N 123.612 123.612 120.099 3.513 RESID 76 (F): H 8.165 8.165 8.846 -0.681 RESID 79 (S): HA 4.231 4.231 4.622 -0.391 RESID 79 (S): C 175.491 175.491 174.903 0.588 RESID 79 (S): CA 59.249 59.249 57.655 1.594 RESID 79 (S): CB 64.551 64.551 66.382 -1.831 RESID 80 (G): N 112.788 112.788 111.247 1.541 RESID 80 (G): C 173.159 173.159 173.226 -0.067 RESID 80 (G): CA 45.591 45.591 44.645 0.946 RESID 80 (G): H 9.057 9.057 8.810 0.247 RESID 81 (N): N 118.191 118.191 120.224 -2.033 RESID 81 (N): HA 5.014 5.014 5.674 -0.660 RESID 81 (N): C 174.456 174.456 173.656 0.800 RESID 81 (N): CA 52.749 52.749 52.493 0.256 RESID 81 (N): CB 39.791 39.791 42.637 -2.846 RESID 81 (N): H 7.771 7.771 8.290 -0.519 RESID 82 (W): N 121.855 121.855 120.797 1.058 RESID 82 (W): HA 5.224 5.224 5.607 -0.383 RESID 82 (W): C 175.336 175.336 174.451 0.885 RESID 82 (W): CA 56.205 56.205 54.726 1.479 RESID 82 (W): CB 32.840 32.840 31.128 1.712 RESID 82 (W): H 9.138 9.138 9.584 -0.446 RESID 83 (R): N 121.329 121.329 123.883 -2.554 RESID 83 (R): HA 5.163 5.163 4.647 0.516 RESID 83 (R): C 175.012 175.012 174.564 0.448 RESID 83 (R): CA 55.111 55.111 55.291 -0.180 RESID 83 (R): CB 32.912 32.912 31.003 1.909 RESID 83 (R): H 9.080 9.080 8.498 0.582 RESID 84 (V): N 128.424 128.424 124.246 4.178 RESID 84 (V): HA 4.746 4.746 4.490 0.256 RESID 84 (V): C 173.087 173.087 174.924 -1.837 RESID 84 (V): CA 60.910 60.910 61.073 -0.163 RESID 84 (V): CB 34.156 34.156 33.384 0.772 RESID 84 (V): H 9.442 9.442 7.809 1.633 RESID 85 (V): N 126.897 126.897 128.292 -1.395 RESID 85 (V): HA 4.742 4.742 4.591 0.151 RESID 85 (V): C 175.225 175.225 174.500 0.725 RESID 85 (V): CA 60.627 60.627 60.974 -0.347 RESID 85 (V): CB 34.130 34.130 33.258 0.872 RESID 85 (V): H 8.697 8.697 8.459 0.238 RESID 86 (A): N 128.589 128.589 129.053 -0.464 RESID 86 (A): HA 5.353 5.353 5.141 0.212 RESID 86 (A): C 174.893 174.893 175.112 -0.219 RESID 86 (A): CA 50.509 50.509 50.378 0.131 RESID 86 (A): CB 23.493 23.493 23.028 0.465 RESID 86 (A): H 9.346 9.346 8.840 0.506 RESID 87 (D): N 124.072 124.072 122.244 1.828 RESID 87 (D): HA 5.532 5.532 4.978 0.554 RESID 87 (D): C 176.231 176.231 175.749 0.482 RESID 87 (D): CA 54.220 54.220 54.980 -0.760 RESID 87 (D): CB 42.819 42.819 43.218 -0.399 RESID 87 (D): H 8.803 8.803 8.452 0.351 RESID 88 (V): N 111.577 111.577 115.704 -4.127 RESID 88 (V): HA 5.172 5.172 4.839 0.333 RESID 88 (V): C 173.940 173.940 173.973 -0.033 RESID 88 (V): CA 59.203 59.203 59.854 -0.651 RESID 88 (V): CB 34.159 34.159 33.069 1.090 RESID 88 (V): H 7.900 7.900 8.290 -0.390 RESID 89 (Y): N 117.873 117.873 124.797 -6.924 RESID 89 (Y): HA 4.999 4.999 4.952 0.047 RESID 89 (Y): C 176.201 176.201 175.415 0.786 RESID 89 (Y): CA 57.535 57.535 56.493 1.042 RESID 89 (Y): CB 41.235 41.235 41.482 -0.247 RESID 89 (Y): H 8.290 8.290 8.954 -0.664 RESID 90 (K): N 121.674 121.674 125.441 -3.767 RESID 90 (K): HA 4.519 4.519 4.457 0.062 RESID 90 (K): C 175.988 175.988 175.593 0.395 RESID 90 (K): CA 55.007 55.007 55.388 -0.381 RESID 90 (K): CB 34.091 34.091 32.779 1.312 RESID 90 (K): H 8.923 8.923 8.971 -0.048 N HA C CA CB H RESID 23 (A): ----- -0.547 -4.370 -0.686 1.210 ----- RESID 24 (T): -3.074 -0.072 -1.620 -0.401 0.356 0.260 RESID 25 (E): 1.786 -0.421 0.231 -0.588 -0.151 0.077 RESID 26 (L): -0.381 0.065 0.285 -0.503 0.747 0.150 RESID 27 (T): -1.132 ----- ----- ----- ----- -0.112 RESID 28 (P): ----- -0.088 1.058 0.253 -0.365 ----- RESID 29 (E): -2.097 -0.215 0.454 0.453 -0.413 -0.086 RESID 30 (Q): 1.253 -0.183 0.354 -0.037 1.512 -0.191 RESID 31 (A): -0.976 -0.397 0.657 0.207 -0.246 0.148 RESID 32 (A): -2.320 -0.111 -0.312 -0.091 -0.586 -0.119 RESID 33 (A): -1.963 -0.073 -0.702 -0.758 0.097 -0.608 RESID 34 (L): 0.304 -0.008 0.250 -0.384 1.687 0.107 RESID 35 (K): -1.422 0.248 ----- -0.814 ----- 0.020 RESID 36 (P): ----- -0.402 0.237 0.559 1.169 ----- RESID 37 (Y): -0.431 0.039 -1.276 -0.856 -1.099 0.397 RESID 38 (D): -0.558 -0.256 -0.865 -0.955 -0.242 0.136 RESID 39 (R): 0.549 0.350 0.542 0.042 1.153 0.364 RESID 40 (I): -0.341 0.130 -0.285 -0.939 1.417 0.473 RESID 41 (V): -1.333 0.053 1.869 0.008 -0.834 0.013 RESID 42 (I): 4.334 -0.190 0.060 -0.298 0.477 0.714 RESID 43 (T): 4.460 1.146 -0.047 -1.417 1.335 0.229 RESID 44 (G): -2.619 ----- 9.989 1.619 ----- 0.063 RESID 45 (R): 0.190 0.096 -0.849 -0.357 -3.325 -0.814 RESID 46 (F): -2.609 ----- ----- ----- ----- -1.194 RESID 47 (N): -6.068 -0.319 0.925 1.539 -2.540 -0.522 RESID 48 (A): -2.291 0.076 0.749 -1.052 1.624 -0.068 RESID 49 (I): 0.738 -0.929 -0.164 -0.733 -0.814 0.287 RESID 50 (G): 1.577 ----- 0.652 -0.087 ----- -0.112 RESID 51 (D): -1.607 -0.076 -0.011 -1.091 0.435 -1.163 RESID 52 (A): 2.644 -1.716 -1.219 -0.680 -0.670 -0.562 RESID 53 (V): -0.739 -0.475 0.097 0.480 0.698 -0.243 RESID 54 (S): -0.166 -0.066 0.046 0.258 -0.487 -0.255 RESID 55 (A): -0.480 -0.133 1.151 0.373 0.154 -0.083 RESID 56 (V): 1.625 -0.336 -1.483 -0.849 -0.930 -0.446 RESID 57 (S): -0.937 -0.740 -0.290 -0.645 0.488 -0.340 RESID 58 (R): -5.639 -0.006 0.579 -0.107 -0.093 0.089 RESID 59 (R): 1.382 0.068 -0.623 -0.898 -1.093 -0.371 RESID 60 (A): 0.745 -0.386 0.369 0.526 -1.747 0.687 RESID 61 (D): 0.333 -0.079 2.196 0.553 -1.503 0.037 RESID 62 (K): 3.772 -0.257 -0.002 1.553 -2.855 0.392 RESID 63 (E): -0.914 -0.114 -1.156 -0.642 -0.631 -0.096 RESID 64 (G): 1.382 ----- 0.115 0.188 ----- 0.389 RESID 65 (A): 0.621 -0.223 -0.946 0.238 0.193 0.600 RESID 66 (A): -3.514 0.217 1.555 -0.748 1.041 0.043 RESID 67 (S): -0.839 0.047 -1.013 -0.517 -0.756 0.024 RESID 68 (F): 0.220 0.171 -1.790 -0.750 0.418 -0.387 RESID 69 (Y): 1.122 -0.102 0.749 -0.891 1.430 0.207 RESID 70 (V): 1.398 -0.304 -1.213 0.411 -0.443 0.017 RESID 71 (V): -0.576 -0.399 0.922 0.987 0.262 0.307 RESID 72 (D): -2.027 -0.093 0.382 1.202 1.421 -0.296 RESID 73 (T): 3.372 -0.032 0.216 -0.327 1.215 -0.289 RESID 74 (S): -2.902 -0.353 -0.766 1.056 1.066 0.131 RESID 75 (E): 5.651 -0.934 0.988 0.329 -2.370 0.258 RESID 76 (F): 3.513 ----- ----- ----- ----- -0.681 RESID 79 (S): ----- -0.391 0.588 1.594 -1.831 ----- RESID 80 (G): 1.541 ----- -0.067 0.946 ----- 0.247 RESID 81 (N): -2.033 -0.660 0.800 0.256 -2.846 -0.519 RESID 82 (W): 1.058 -0.383 0.885 1.479 1.712 -0.446 RESID 83 (R): -2.554 0.516 0.448 -0.180 1.909 0.582 RESID 84 (V): 4.178 0.256 -1.837 -0.163 0.772 1.633 RESID 85 (V): -1.395 0.151 0.725 -0.347 0.872 0.238 RESID 86 (A): -0.464 0.212 -0.219 0.131 0.465 0.506 RESID 87 (D): 1.828 0.554 0.482 -0.760 -0.399 0.351 RESID 88 (V): -4.127 0.333 -0.033 -0.651 1.090 -0.390 RESID 89 (Y): -6.924 0.047 0.786 1.042 -0.247 -0.664 RESID 90 (K): -3.767 0.062 0.395 -0.381 1.312 -0.048 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 63 Average Difference: 0.308 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 67 Average Difference: 0.130 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.628 ppm Count: 62 Average Difference: -0.155 +/- 1.634 ppm DATA CS_STAT_INFO CA RMS: 0.760 ppm Count: 63 Average Difference: 0.052 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 58 Average Difference: -0.004 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 63 Average Difference: 0.020 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.151 2.563 RESID 22 (A): H 7.847 7.847 8.239 -0.392 RESID 23 (A): HA 4.092 4.092 4.558 -0.466 RESID 23 (A): C 173.419 173.419 177.612 -4.193 RESID 23 (A): CA 51.518 51.518 52.165 -0.647 RESID 23 (A): CB 20.627 20.627 19.748 0.879 RESID 24 (T): N 116.995 116.995 120.214 -3.219 RESID 24 (T): HA 4.178 4.178 4.314 -0.136 RESID 24 (T): C 172.092 172.092 173.168 -1.076 RESID 24 (T): CA 62.513 62.513 62.204 0.309 RESID 24 (T): CB 70.299 70.299 69.883 0.416 RESID 24 (T): H 8.348 8.348 8.260 0.088 RESID 25 (E): N 128.063 128.063 126.764 1.299 RESID 25 (E): HA 2.971 2.971 3.595 -0.624 RESID 25 (E): C 176.140 176.140 175.812 0.328 RESID 25 (E): CA 55.053 55.053 55.528 -0.475 RESID 25 (E): CB 29.593 29.593 29.945 -0.352 RESID 25 (E): H 8.518 8.518 8.415 0.103 RESID 26 (L): N 128.014 128.014 127.744 0.270 RESID 26 (L): HA 4.376 4.376 4.438 -0.062 RESID 26 (L): C 177.240 177.240 176.931 0.309 RESID 26 (L): CA 54.104 54.104 54.163 -0.059 RESID 26 (L): CB 43.233 43.233 42.855 0.378 RESID 26 (L): H 8.487 8.487 8.450 0.037 RESID 27 (T): N 110.909 110.909 111.159 -0.250 RESID 27 (T): H 8.052 8.052 8.043 0.009 RESID 28 (P): HA 3.707 3.707 3.863 -0.156 RESID 28 (P): C 179.595 179.595 178.825 0.770 RESID 28 (P): CA 65.752 65.752 65.915 -0.163 RESID 28 (P): CB 31.407 31.407 31.645 -0.238 RESID 29 (E): N 116.083 116.083 116.931 -0.848 RESID 29 (E): HA 3.829 3.829 4.059 -0.230 RESID 29 (E): C 179.461 179.461 179.185 0.276 RESID 29 (E): CA 59.728 59.728 59.675 0.053 RESID 29 (E): CB 28.787 28.787 28.712 0.075 RESID 29 (E): H 8.449 8.449 8.774 -0.325 RESID 30 (Q): N 119.269 119.269 117.940 1.329 RESID 30 (Q): HA 3.823 3.823 4.147 -0.324 RESID 30 (Q): C 178.660 178.660 178.250 0.410 RESID 30 (Q): CA 57.808 57.808 57.445 0.363 RESID 30 (Q): CB 29.581 29.581 28.152 1.429 RESID 30 (Q): H 7.383 7.383 7.584 -0.201 RESID 31 (A): N 120.163 120.163 121.570 -1.407 RESID 31 (A): HA 3.258 3.258 3.959 -0.701 RESID 31 (A): C 179.172 179.172 178.138 1.034 RESID 31 (A): CA 54.221 54.221 53.779 0.442 RESID 31 (A): CB 17.456 17.456 17.852 -0.396 RESID 31 (A): H 8.037 8.037 7.906 0.131 RESID 32 (A): N 116.614 116.614 119.769 -3.155 RESID 32 (A): HA 3.977 3.977 4.120 -0.143 RESID 32 (A): C 178.159 178.159 178.856 -0.697 RESID 32 (A): CA 53.575 53.575 54.160 -0.584 RESID 32 (A): CB 18.244 18.244 19.208 -0.964 RESID 32 (A): H 7.231 7.231 7.556 -0.325 RESID 33 (A): N 118.162 118.162 121.105 -2.943 RESID 33 (A): HA 4.250 4.250 4.132 0.118 RESID 33 (A): C 176.862 176.862 178.001 -1.139 RESID 33 (A): CA 52.158 52.158 54.028 -1.870 RESID 33 (A): CB 19.637 19.637 19.065 0.572 RESID 33 (A): H 6.941 6.941 7.542 -0.601 RESID 34 (L): N 119.497 119.497 117.981 1.516 RESID 34 (L): HA 4.580 4.580 4.447 0.133 RESID 34 (L): C 175.517 175.517 175.223 0.294 RESID 34 (L): CA 53.385 53.385 53.656 -0.271 RESID 34 (L): CB 46.147 46.147 43.333 2.814 RESID 34 (L): H 7.353 7.353 7.626 -0.273 RESID 35 (K): N 120.623 120.623 118.131 2.492 RESID 35 (K): HA 4.992 4.992 4.895 0.097 RESID 35 (K): CA 52.386 52.386 52.922 -0.536 RESID 35 (K): H 8.474 8.474 8.358 0.116 RESID 36 (P): HA 3.859 3.859 3.933 -0.074 RESID 36 (P): C 176.599 176.599 176.385 0.214 RESID 36 (P): CA 62.929 62.929 62.581 0.348 RESID 36 (P): CB 32.965 32.965 31.847 1.118 RESID 37 (Y): N 117.338 117.338 119.326 -1.988 RESID 37 (Y): HA 4.793 4.793 4.729 0.064 RESID 37 (Y): C 174.043 174.043 175.362 -1.319 RESID 37 (Y): CA 56.537 56.537 57.085 -0.548 RESID 37 (Y): CB 38.868 38.868 39.783 -0.915 RESID 37 (Y): H 8.514 8.514 8.348 0.166 RESID 38 (D): N 118.814 118.814 118.686 0.128 RESID 38 (D): HA 4.435 4.435 4.591 -0.156 RESID 38 (D): C 172.619 172.619 173.671 -1.052 RESID 38 (D): CA 52.407 52.407 53.340 -0.933 RESID 38 (D): CB 43.197 43.197 43.079 0.118 RESID 38 (D): H 7.146 7.146 7.106 0.040 RESID 39 (R): N 121.789 121.789 121.905 -0.116 RESID 39 (R): HA 5.143 5.143 4.686 0.457 RESID 39 (R): C 175.199 175.199 174.842 0.357 RESID 39 (R): CA 55.216 55.216 55.566 -0.350 RESID 39 (R): CB 33.535 33.535 32.273 1.262 RESID 39 (R): H 8.683 8.683 8.328 0.355 RESID 40 (I): N 122.495 122.495 122.804 -0.309 RESID 40 (I): HA 4.536 4.536 4.493 0.043 RESID 40 (I): C 173.378 173.378 173.141 0.237 RESID 40 (I): CA 59.241 59.241 59.904 -0.663 RESID 40 (I): CB 41.395 41.395 40.728 0.667 RESID 40 (I): H 9.407 9.407 8.802 0.605 RESID 41 (V): N 121.345 121.345 122.920 -1.575 RESID 41 (V): HA 4.909 4.909 5.231 -0.322 RESID 41 (V): C 175.964 175.964 174.302 1.662 RESID 41 (V): CA 60.780 60.780 60.575 0.205 RESID 41 (V): CB 34.265 34.265 34.890 -0.625 RESID 41 (V): H 8.162 8.162 8.208 -0.046 RESID 42 (I): N 127.439 127.439 123.726 3.713 RESID 42 (I): HA 4.607 4.607 4.772 -0.165 RESID 42 (I): C 174.602 174.602 174.309 0.293 RESID 42 (I): CA 59.121 59.121 59.199 -0.078 RESID 42 (I): CB 41.225 41.225 42.269 -1.044 RESID 42 (I): H 9.216 9.216 8.202 1.014 RESID 43 (T): N 116.415 116.415 113.088 3.327 RESID 43 (T): HA 5.709 5.709 4.403 1.306 RESID 43 (T): C 174.350 174.350 174.503 -0.153 RESID 43 (T): CA 59.016 59.016 60.343 -1.327 RESID 43 (T): CB 71.587 71.587 69.500 2.087 RESID 43 (T): H 8.331 8.331 8.096 0.235 RESID 44 (G): N 108.844 108.844 111.320 -2.476 RESID 44 (G): C 182.523 182.523 172.061 10.462 RESID 44 (G): CA 45.118 45.118 43.181 1.937 RESID 44 (G): H 8.301 8.301 8.007 0.294 RESID 45 (R): N 120.984 120.984 121.491 -0.507 RESID 45 (R): HA 4.742 4.742 5.379 -0.637 RESID 45 (R): C 175.296 175.296 177.200 -1.904 RESID 45 (R): CA 54.732 54.732 53.774 0.958 RESID 45 (R): CB 29.624 29.624 33.974 -4.350 RESID 45 (R): H 7.834 7.834 8.474 -0.640 RESID 46 (F): N 121.772 121.772 121.380 0.392 RESID 46 (F): H 7.522 7.522 8.642 -1.120 RESID 47 (N): N 118.980 118.980 124.284 -5.304 RESID 47 (N): HA 4.515 4.515 4.886 -0.371 RESID 47 (N): C 174.756 174.756 174.038 0.718 RESID 47 (N): CA 54.988 54.988 53.234 1.754 RESID 47 (N): CB 38.817 38.817 40.273 -1.456 RESID 47 (N): H 7.765 7.765 8.527 -0.762 RESID 48 (A): N 118.980 118.980 122.324 -3.344 RESID 48 (A): HA 4.594 4.594 4.723 -0.129 RESID 48 (A): C 177.503 177.503 176.731 0.772 RESID 48 (A): CA 50.742 50.742 52.075 -1.333 RESID 48 (A): CB 22.001 22.001 20.362 1.639 RESID 48 (A): H 7.765 7.765 8.033 -0.268 RESID 49 (I): N 122.249 122.249 122.434 -0.185 RESID 49 (I): HA 3.288 3.288 4.172 -0.884 RESID 49 (I): C 176.947 176.947 177.348 -0.401 RESID 49 (I): CA 62.863 62.863 63.464 -0.601 RESID 49 (I): CB 37.336 37.336 38.446 -1.110 RESID 49 (I): H 8.755 8.755 8.507 0.248 RESID 50 (G): N 108.009 108.009 106.424 1.585 RESID 50 (G): C 176.605 176.605 175.885 0.720 RESID 50 (G): CA 46.740 46.740 46.538 0.202 RESID 50 (G): H 8.445 8.445 8.554 -0.109 RESID 51 (D): N 119.967 119.967 121.912 -1.945 RESID 51 (D): HA 4.325 4.325 4.417 -0.092 RESID 51 (D): C 178.001 178.001 177.859 0.142 RESID 51 (D): CA 56.337 56.337 57.163 -0.826 RESID 51 (D): CB 41.213 41.213 40.814 0.399 RESID 51 (D): H 7.254 7.254 8.187 -0.933 RESID 52 (A): N 124.625 124.625 121.930 2.695 RESID 52 (A): HA 2.278 2.278 3.853 -1.575 RESID 52 (A): C 178.538 178.538 179.491 -0.953 RESID 52 (A): CA 54.040 54.040 55.040 -1.000 RESID 52 (A): CB 17.459 17.459 18.434 -0.975 RESID 52 (A): H 6.887 6.887 7.372 -0.485 RESID 53 (V): N 117.327 117.327 117.891 -0.564 RESID 53 (V): HA 3.091 3.091 3.660 -0.569 RESID 53 (V): C 178.081 178.081 178.101 -0.020 RESID 53 (V): CA 67.040 67.040 66.549 0.491 RESID 53 (V): CB 31.204 31.204 30.680 0.524 RESID 53 (V): H 7.969 7.969 7.827 0.142 RESID 54 (S): N 115.334 115.334 115.202 0.132 RESID 54 (S): HA 4.059 4.059 4.109 -0.050 RESID 54 (S): C 176.539 176.539 176.237 0.302 RESID 54 (S): CA 61.625 61.625 61.599 0.027 RESID 54 (S): CB 62.402 62.402 62.767 -0.364 RESID 54 (S): H 7.768 7.768 7.959 -0.191 RESID 55 (A): N 123.563 123.563 124.281 -0.718 RESID 55 (A): HA 3.973 3.973 4.142 -0.169 RESID 55 (A): C 180.700 180.700 179.598 1.102 RESID 55 (A): CA 55.004 55.004 54.704 0.300 RESID 55 (A): CB 18.336 18.336 18.300 0.036 RESID 55 (A): H 7.195 7.195 7.551 -0.356 RESID 56 (V): N 120.853 120.853 118.728 2.125 RESID 56 (V): HA 3.057 3.057 3.356 -0.299 RESID 56 (V): C 176.088 176.088 177.393 -1.305 RESID 56 (V): CA 65.917 65.917 66.361 -0.444 RESID 56 (V): CB 30.315 30.315 31.318 -1.003 RESID 56 (V): H 7.686 7.686 7.904 -0.218 RESID 57 (S): N 113.822 113.822 114.672 -0.850 RESID 57 (S): HA 3.169 3.169 3.755 -0.586 RESID 57 (S): C 176.321 176.321 175.821 0.500 RESID 57 (S): CA 60.743 60.743 61.685 -0.942 RESID 57 (S): CB 63.101 63.101 63.054 0.047 RESID 57 (S): H 7.738 7.738 7.937 -0.199 RESID 58 (R): N 116.993 116.993 121.103 -4.110 RESID 58 (R): HA 4.018 4.018 4.011 0.007 RESID 58 (R): C 178.921 178.921 178.455 0.466 RESID 58 (R): CA 59.084 59.084 59.031 0.053 RESID 58 (R): CB 30.055 30.055 30.095 -0.040 RESID 58 (R): H 7.576 7.576 7.693 -0.117 RESID 59 (R): N 120.229 120.229 119.032 1.197 RESID 59 (R): HA 4.090 4.090 4.056 0.034 RESID 59 (R): C 177.979 177.979 178.374 -0.395 RESID 59 (R): CA 57.444 57.444 58.646 -1.202 RESID 59 (R): CB 28.379 28.379 29.811 -1.432 RESID 59 (R): H 7.570 7.570 7.841 -0.271 RESID 60 (A): N 121.756 121.756 121.833 -0.077 RESID 60 (A): HA 3.671 3.671 4.276 -0.605 RESID 60 (A): C 179.172 179.172 179.364 -0.192 RESID 60 (A): CA 55.524 55.524 54.940 0.584 RESID 60 (A): CB 16.703 16.703 18.475 -1.772 RESID 60 (A): H 8.696 8.696 8.097 0.599 RESID 61 (D): N 118.500 118.500 116.982 1.518 RESID 61 (D): HA 4.385 4.385 4.416 -0.031 RESID 61 (D): C 180.565 180.565 178.481 2.084 RESID 61 (D): CA 57.523 57.523 56.999 0.524 RESID 61 (D): CB 39.649 39.649 41.144 -1.495 RESID 61 (D): H 8.137 8.137 8.230 -0.093 RESID 62 (K): N 122.101 122.101 118.570 3.531 RESID 62 (K): HA 3.952 3.952 4.149 -0.197 RESID 62 (K): C 178.554 178.554 178.448 0.106 RESID 62 (K): CA 59.099 59.099 58.187 0.912 RESID 62 (K): CB 29.473 29.473 32.324 -2.851 RESID 62 (K): H 8.024 8.024 7.369 0.655 RESID 63 (E): N 116.090 116.090 115.722 0.368 RESID 63 (E): HA 4.344 4.344 4.286 0.058 RESID 63 (E): C 176.266 176.266 177.336 -1.070 RESID 63 (E): CA 55.750 55.750 57.164 -1.414 RESID 63 (E): CB 29.418 29.418 30.530 -1.112 RESID 63 (E): H 7.834 7.834 8.076 -0.242 RESID 64 (G): N 108.817 108.817 105.335 3.482 RESID 64 (G): C 174.442 174.442 173.762 0.680 RESID 64 (G): CA 45.605 45.605 44.713 0.892 RESID 64 (G): H 7.934 7.934 7.909 0.025 RESID 65 (A): N 123.776 123.776 124.130 -0.354 RESID 65 (A): HA 4.380 4.380 4.353 0.027 RESID 65 (A): C 176.492 176.492 177.271 -0.779 RESID 65 (A): CA 52.121 52.121 52.306 -0.185 RESID 65 (A): CB 20.247 20.247 19.394 0.853 RESID 65 (A): H 8.271 8.271 7.868 0.403 RESID 66 (A): N 122.824 122.824 128.124 -5.300 RESID 66 (A): HA 4.412 4.412 4.140 0.272 RESID 66 (A): C 179.038 179.038 177.270 1.768 RESID 66 (A): CA 53.490 53.490 53.868 -0.378 RESID 66 (A): CB 20.555 20.555 19.478 1.077 RESID 66 (A): H 8.464 8.464 8.358 0.106 RESID 67 (S): N 109.756 109.756 111.137 -1.381 RESID 67 (S): HA 5.646 5.646 5.659 -0.013 RESID 67 (S): C 172.183 172.183 173.297 -1.114 RESID 67 (S): CA 56.725 56.725 57.252 -0.527 RESID 67 (S): CB 66.381 66.381 67.114 -0.733 RESID 67 (S): H 8.034 8.034 7.977 0.057 RESID 68 (F): N 116.125 116.125 115.508 0.617 RESID 68 (F): HA 6.023 6.023 5.623 0.400 RESID 68 (F): C 171.221 171.221 172.906 -1.685 RESID 68 (F): CA 55.671 55.671 56.945 -1.274 RESID 68 (F): CB 42.915 42.915 42.273 0.642 RESID 68 (F): H 8.534 8.534 8.889 -0.355 RESID 69 (Y): N 120.475 120.475 118.932 1.543 RESID 69 (Y): HA 4.764 4.764 4.792 -0.028 RESID 69 (Y): C 174.446 174.446 173.364 1.082 RESID 69 (Y): CA 57.026 57.026 58.201 -1.175 RESID 69 (Y): CB 43.495 43.495 41.876 1.619 RESID 69 (Y): H 9.297 9.297 8.913 0.384 RESID 70 (V): N 129.114 129.114 127.556 1.558 RESID 70 (V): HA 3.725 3.725 4.115 -0.390 RESID 70 (V): C 174.122 174.122 175.452 -1.330 RESID 70 (V): CA 64.325 64.325 63.236 1.089 RESID 70 (V): CB 30.659 30.659 30.784 -0.124 RESID 70 (V): H 8.700 8.700 8.554 0.146 RESID 71 (V): N 126.782 126.782 127.489 -0.707 RESID 71 (V): HA 3.801 3.801 3.986 -0.185 RESID 71 (V): C 176.347 176.347 175.576 0.771 RESID 71 (V): CA 62.922 62.922 62.883 0.039 RESID 71 (V): CB 33.335 33.335 32.852 0.483 RESID 71 (V): H 8.616 8.616 8.460 0.156 RESID 72 (D): N 117.539 117.539 117.532 0.007 RESID 72 (D): HA 4.762 4.762 4.919 -0.157 RESID 72 (D): C 174.304 174.304 173.789 0.515 RESID 72 (D): CA 54.801 54.801 53.929 0.872 RESID 72 (D): CB 45.056 45.056 43.707 1.349 RESID 72 (D): H 7.582 7.582 7.790 -0.208 RESID 73 (T): N 116.553 116.553 113.620 2.933 RESID 73 (T): HA 5.001 5.001 5.151 -0.150 RESID 73 (T): C 173.416 173.416 173.380 0.036 RESID 73 (T): CA 60.724 60.724 60.701 0.023 RESID 73 (T): CB 70.966 70.966 72.415 -1.449 RESID 73 (T): H 8.015 8.015 8.201 -0.186 RESID 74 (S): N 117.369 117.369 117.773 -0.404 RESID 74 (S): HA 4.569 4.569 4.838 -0.269 RESID 74 (S): C 172.077 172.077 173.310 -1.233 RESID 74 (S): CA 57.853 57.853 57.395 0.458 RESID 74 (S): CB 65.692 65.692 64.402 1.290 RESID 74 (S): H 8.669 8.669 8.802 -0.133 RESID 75 (E): N 124.926 124.926 126.872 -1.946 RESID 75 (E): HA 4.028 4.028 4.485 -0.457 RESID 75 (E): C 176.203 176.203 176.445 -0.242 RESID 75 (E): CA 55.403 55.403 55.944 -0.541 RESID 75 (E): CB 30.490 30.490 30.205 0.285 RESID 75 (E): H 8.363 8.363 8.509 -0.146 RESID 76 (F): N 123.612 123.612 115.368 8.244 RESID 76 (F): H 8.165 8.165 8.242 -0.077 RESID 79 (S): HA 4.231 4.231 4.688 -0.457 RESID 79 (S): C 175.491 175.491 173.897 1.594 RESID 79 (S): CA 59.249 59.249 58.339 0.910 RESID 79 (S): CB 64.551 64.551 63.983 0.568 RESID 80 (G): N 112.788 112.788 111.952 0.836 RESID 80 (G): C 173.159 173.159 173.270 -0.111 RESID 80 (G): CA 45.591 45.591 45.457 0.134 RESID 80 (G): H 9.057 9.057 8.714 0.343 RESID 81 (N): N 118.191 118.191 117.905 0.286 RESID 81 (N): HA 5.014 5.014 5.905 -0.891 RESID 81 (N): C 174.456 174.456 174.157 0.299 RESID 81 (N): CA 52.749 52.749 52.735 0.014 RESID 81 (N): CB 39.791 39.791 41.167 -1.376 RESID 81 (N): H 7.771 7.771 7.961 -0.190 RESID 82 (W): N 121.855 121.855 120.661 1.194 RESID 82 (W): HA 5.224 5.224 5.389 -0.165 RESID 82 (W): C 175.336 175.336 174.364 0.972 RESID 82 (W): CA 56.205 56.205 54.877 1.328 RESID 82 (W): CB 32.840 32.840 30.366 2.474 RESID 82 (W): H 9.138 9.138 9.271 -0.133 RESID 83 (R): N 121.329 121.329 124.281 -2.952 RESID 83 (R): HA 5.163 5.163 4.968 0.195 RESID 83 (R): C 175.012 175.012 175.241 -0.229 RESID 83 (R): CA 55.111 55.111 54.761 0.349 RESID 83 (R): CB 32.912 32.912 31.266 1.646 RESID 83 (R): H 9.080 9.080 8.751 0.329 RESID 84 (V): N 128.424 128.424 118.903 9.521 RESID 84 (V): HA 4.746 4.746 4.638 0.108 RESID 84 (V): C 173.087 173.087 174.215 -1.128 RESID 84 (V): CA 60.910 60.910 60.267 0.643 RESID 84 (V): CB 34.156 34.156 32.842 1.314 RESID 84 (V): H 9.442 9.442 8.384 1.058 RESID 85 (V): N 126.897 126.897 128.127 -1.230 RESID 85 (V): HA 4.742 4.742 4.115 0.627 RESID 85 (V): C 175.225 175.225 174.467 0.758 RESID 85 (V): CA 60.627 60.627 62.636 -2.010 RESID 85 (V): CB 34.130 34.130 31.048 3.082 RESID 85 (V): H 8.697 8.697 8.352 0.345 RESID 86 (A): N 128.589 128.589 131.069 -2.480 RESID 86 (A): HA 5.353 5.353 5.229 0.124 RESID 86 (A): C 174.893 174.893 175.342 -0.449 RESID 86 (A): CA 50.509 50.509 49.910 0.599 RESID 86 (A): CB 23.493 23.493 22.202 1.291 RESID 86 (A): H 9.346 9.346 8.899 0.447 RESID 87 (D): N 124.072 124.072 123.739 0.333 RESID 87 (D): HA 5.532 5.532 4.836 0.696 RESID 87 (D): C 176.231 176.231 175.483 0.748 RESID 87 (D): CA 54.220 54.220 53.009 1.211 RESID 87 (D): CB 42.819 42.819 42.868 -0.049 RESID 87 (D): H 8.803 8.803 8.505 0.298 RESID 88 (V): N 111.577 111.577 114.623 -3.046 RESID 88 (V): HA 5.172 5.172 4.804 0.368 RESID 88 (V): C 173.940 173.940 174.298 -0.358 RESID 88 (V): CA 59.203 59.203 60.372 -1.169 RESID 88 (V): CB 34.159 34.159 34.491 -0.332 RESID 88 (V): H 7.900 7.900 8.293 -0.393 RESID 89 (Y): N 117.873 117.873 122.604 -4.731 RESID 89 (Y): HA 4.999 4.999 5.079 -0.080 RESID 89 (Y): C 176.201 176.201 175.707 0.494 RESID 89 (Y): CA 57.535 57.535 57.102 0.433 RESID 89 (Y): CB 41.235 41.235 42.181 -0.946 RESID 89 (Y): H 8.290 8.290 8.909 -0.619 RESID 90 (K): N 121.674 121.674 122.905 -1.231 RESID 90 (K): HA 4.519 4.519 4.455 0.064 RESID 90 (K): C 175.988 175.988 175.725 0.263 RESID 90 (K): CA 55.007 55.007 54.161 0.846 RESID 90 (K): CB 34.091 34.091 34.232 -0.141 RESID 90 (K): H 8.923 8.923 8.586 0.337 N HA C CA CB H RESID 23 (A): ----- -0.466 -4.193 -0.647 0.879 ----- RESID 24 (T): -3.219 -0.136 -1.076 0.309 0.416 0.088 RESID 25 (E): 1.299 -0.624 0.328 -0.475 -0.352 0.103 RESID 26 (L): 0.270 -0.062 0.309 -0.059 0.378 0.037 RESID 27 (T): -0.250 ----- ----- ----- ----- 0.009 RESID 28 (P): ----- -0.156 0.770 -0.163 -0.238 ----- RESID 29 (E): -0.848 -0.230 0.276 0.053 0.075 -0.325 RESID 30 (Q): 1.329 -0.324 0.410 0.363 1.429 -0.201 RESID 31 (A): -1.407 -0.701 1.034 0.442 -0.396 0.131 RESID 32 (A): -3.155 -0.143 -0.697 -0.584 -0.964 -0.325 RESID 33 (A): -2.943 0.118 -1.139 -1.870 0.572 -0.601 RESID 34 (L): 1.516 0.133 0.294 -0.271 2.814 -0.273 RESID 35 (K): 2.492 0.097 ----- -0.536 ----- 0.116 RESID 36 (P): ----- -0.074 0.214 0.348 1.118 ----- RESID 37 (Y): -1.988 0.064 -1.319 -0.548 -0.915 0.166 RESID 38 (D): 0.128 -0.156 -1.052 -0.933 0.118 0.040 RESID 39 (R): -0.116 0.457 0.357 -0.350 1.262 0.355 RESID 40 (I): -0.309 0.043 0.237 -0.663 0.667 0.605 RESID 41 (V): -1.575 -0.322 1.662 0.205 -0.625 -0.046 RESID 42 (I): 3.713 -0.165 0.293 -0.078 -1.044 1.014 RESID 43 (T): 3.327 1.306 -0.153 -1.327 2.087 0.235 RESID 44 (G): -2.476 ----- 10.462 1.937 ----- 0.294 RESID 45 (R): -0.507 -0.637 -1.904 0.958 -4.350 -0.640 RESID 46 (F): 0.392 ----- ----- ----- ----- -1.120 RESID 47 (N): -5.304 -0.371 0.718 1.754 -1.456 -0.762 RESID 48 (A): -3.344 -0.129 0.772 -1.333 1.639 -0.268 RESID 49 (I): -0.185 -0.884 -0.401 -0.601 -1.110 0.248 RESID 50 (G): 1.585 ----- 0.720 0.202 ----- -0.109 RESID 51 (D): -1.945 -0.092 0.142 -0.826 0.399 -0.933 RESID 52 (A): 2.695 -1.575 -0.953 -1.000 -0.975 -0.485 RESID 53 (V): -0.564 -0.569 -0.020 0.491 0.524 0.142 RESID 54 (S): 0.132 -0.050 0.302 0.027 -0.364 -0.191 RESID 55 (A): -0.718 -0.169 1.102 0.300 0.036 -0.356 RESID 56 (V): 2.125 -0.299 -1.305 -0.444 -1.003 -0.218 RESID 57 (S): -0.850 -0.586 0.500 -0.942 0.047 -0.199 RESID 58 (R): -4.110 0.007 0.466 0.053 -0.040 -0.117 RESID 59 (R): 1.197 0.034 -0.395 -1.202 -1.432 -0.271 RESID 60 (A): -0.077 -0.605 -0.192 0.584 -1.772 0.599 RESID 61 (D): 1.518 -0.031 2.084 0.524 -1.495 -0.093 RESID 62 (K): 3.531 -0.197 0.106 0.912 -2.851 0.655 RESID 63 (E): 0.368 0.058 -1.070 -1.414 -1.112 -0.242 RESID 64 (G): 3.482 ----- 0.680 0.892 ----- 0.025 RESID 65 (A): -0.354 0.027 -0.779 -0.185 0.853 0.403 RESID 66 (A): -5.300 0.272 1.768 -0.378 1.077 0.106 RESID 67 (S): -1.381 -0.013 -1.114 -0.527 -0.733 0.057 RESID 68 (F): 0.617 0.400 -1.685 -1.274 0.642 -0.355 RESID 69 (Y): 1.543 -0.028 1.082 -1.175 1.619 0.384 RESID 70 (V): 1.558 -0.390 -1.330 1.089 -0.124 0.146 RESID 71 (V): -0.707 -0.185 0.771 0.039 0.483 0.156 RESID 72 (D): 0.007 -0.157 0.515 0.872 1.349 -0.208 RESID 73 (T): 2.933 -0.150 0.036 0.023 -1.449 -0.186 RESID 74 (S): -0.404 -0.269 -1.233 0.458 1.290 -0.133 RESID 75 (E): -1.946 -0.457 -0.242 -0.541 0.285 -0.146 RESID 76 (F): 8.244 ----- ----- ----- ----- -0.077 RESID 79 (S): ----- -0.457 1.594 0.910 0.568 ----- RESID 80 (G): 0.836 ----- -0.111 0.134 ----- 0.343 RESID 81 (N): 0.286 -0.891 0.299 0.014 -1.376 -0.190 RESID 82 (W): 1.194 -0.165 0.972 1.328 2.474 -0.133 RESID 83 (R): -2.952 0.195 -0.229 0.349 1.646 0.329 RESID 84 (V): 9.521 0.108 -1.128 0.643 1.314 1.058 RESID 85 (V): -1.230 0.627 0.758 -2.010 3.082 0.345 RESID 86 (A): -2.480 0.124 -0.449 0.599 1.291 0.447 RESID 87 (D): 0.333 0.696 0.748 1.211 -0.049 0.298 RESID 88 (V): -3.046 0.368 -0.358 -1.169 -0.332 -0.393 RESID 89 (Y): -4.731 -0.080 0.494 0.433 -0.946 -0.619 RESID 90 (K): -1.231 0.064 0.263 0.846 -0.141 0.337 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 63 Average Difference: 0.015 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 67 Average Difference: 0.120 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.675 ppm Count: 62 Average Difference: -0.145 +/- 1.682 ppm DATA CS_STAT_INFO CA RMS: 0.844 ppm Count: 63 Average Difference: 0.067 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 58 Average Difference: -0.083 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 63 Average Difference: 0.021 +/- 0.408 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 125.342 0.372 RESID 22 (A): H 7.847 7.847 8.598 -0.751 RESID 23 (A): HA 4.092 4.092 4.699 -0.607 RESID 23 (A): C 173.419 173.419 176.399 -2.980 RESID 23 (A): CA 51.518 51.518 51.454 0.064 RESID 23 (A): CB 20.627 20.627 22.639 -2.012 RESID 24 (T): N 116.995 116.995 117.881 -0.886 RESID 24 (T): HA 4.178 4.178 4.214 -0.036 RESID 24 (T): C 172.092 172.092 173.611 -1.519 RESID 24 (T): CA 62.513 62.513 63.139 -0.626 RESID 24 (T): CB 70.299 70.299 69.534 0.765 RESID 24 (T): H 8.348 8.348 8.240 0.108 RESID 25 (E): N 128.063 128.063 127.262 0.801 RESID 25 (E): HA 2.971 2.971 3.820 -0.849 RESID 25 (E): C 176.140 176.140 175.991 0.149 RESID 25 (E): CA 55.053 55.053 55.480 -0.427 RESID 25 (E): CB 29.593 29.593 29.801 -0.208 RESID 25 (E): H 8.518 8.518 8.479 0.039 RESID 26 (L): N 128.014 128.014 128.797 -0.783 RESID 26 (L): HA 4.376 4.376 4.262 0.114 RESID 26 (L): C 177.240 177.240 177.435 -0.195 RESID 26 (L): CA 54.104 54.104 54.705 -0.601 RESID 26 (L): CB 43.233 43.233 42.701 0.532 RESID 26 (L): H 8.487 8.487 8.095 0.392 RESID 27 (T): N 110.909 110.909 112.674 -1.765 RESID 27 (T): H 8.052 8.052 8.082 -0.030 RESID 28 (P): HA 3.707 3.707 3.619 0.088 RESID 28 (P): C 179.595 179.595 178.602 0.993 RESID 28 (P): CA 65.752 65.752 65.335 0.417 RESID 28 (P): CB 31.407 31.407 31.734 -0.327 RESID 29 (E): N 116.083 116.083 118.953 -2.870 RESID 29 (E): HA 3.829 3.829 4.059 -0.230 RESID 29 (E): C 179.461 179.461 178.608 0.853 RESID 29 (E): CA 59.728 59.728 59.179 0.549 RESID 29 (E): CB 28.787 28.787 29.123 -0.336 RESID 29 (E): H 8.449 8.449 8.653 -0.204 RESID 30 (Q): N 119.269 119.269 118.780 0.489 RESID 30 (Q): HA 3.823 3.823 4.035 -0.212 RESID 30 (Q): C 178.660 178.660 178.487 0.173 RESID 30 (Q): CA 57.808 57.808 58.132 -0.324 RESID 30 (Q): CB 29.581 29.581 28.865 0.716 RESID 30 (Q): H 7.383 7.383 7.554 -0.171 RESID 31 (A): N 120.163 120.163 121.098 -0.935 RESID 31 (A): HA 3.258 3.258 3.719 -0.461 RESID 31 (A): C 179.172 179.172 178.054 1.118 RESID 31 (A): CA 54.221 54.221 54.026 0.195 RESID 31 (A): CB 17.456 17.456 17.831 -0.376 RESID 31 (A): H 8.037 8.037 7.879 0.158 RESID 32 (A): N 116.614 116.614 119.432 -2.818 RESID 32 (A): HA 3.977 3.977 4.129 -0.152 RESID 32 (A): C 178.159 178.159 178.981 -0.822 RESID 32 (A): CA 53.575 53.575 53.789 -0.214 RESID 32 (A): CB 18.244 18.244 18.803 -0.559 RESID 32 (A): H 7.231 7.231 7.314 -0.083 RESID 33 (A): N 118.162 118.162 120.421 -2.259 RESID 33 (A): HA 4.250 4.250 4.111 0.139 RESID 33 (A): C 176.862 176.862 177.687 -0.825 RESID 33 (A): CA 52.158 52.158 53.450 -1.292 RESID 33 (A): CB 19.637 19.637 19.356 0.281 RESID 33 (A): H 6.941 6.941 7.584 -0.643 RESID 34 (L): N 119.497 119.497 117.918 1.579 RESID 34 (L): HA 4.580 4.580 4.531 0.049 RESID 34 (L): C 175.517 175.517 175.168 0.349 RESID 34 (L): CA 53.385 53.385 53.575 -0.190 RESID 34 (L): CB 46.147 46.147 43.523 2.624 RESID 34 (L): H 7.353 7.353 7.250 0.103 RESID 35 (K): N 120.623 120.623 120.592 0.031 RESID 35 (K): HA 4.992 4.992 4.808 0.184 RESID 35 (K): CA 52.386 52.386 53.158 -0.772 RESID 35 (K): H 8.474 8.474 8.443 0.031 RESID 36 (P): HA 3.859 3.859 4.071 -0.212 RESID 36 (P): C 176.599 176.599 176.558 0.041 RESID 36 (P): CA 62.929 62.929 62.710 0.219 RESID 36 (P): CB 32.965 32.965 31.688 1.277 RESID 37 (Y): N 117.338 117.338 119.459 -2.121 RESID 37 (Y): HA 4.793 4.793 4.582 0.211 RESID 37 (Y): C 174.043 174.043 175.505 -1.462 RESID 37 (Y): CA 56.537 56.537 57.548 -1.011 RESID 37 (Y): CB 38.868 38.868 39.316 -0.449 RESID 37 (Y): H 8.514 8.514 8.374 0.140 RESID 38 (D): N 118.814 118.814 118.163 0.651 RESID 38 (D): HA 4.435 4.435 4.597 -0.162 RESID 38 (D): C 172.619 172.619 173.558 -0.939 RESID 38 (D): CA 52.407 52.407 53.033 -0.626 RESID 38 (D): CB 43.197 43.197 43.014 0.183 RESID 38 (D): H 7.146 7.146 6.988 0.158 RESID 39 (R): N 121.789 121.789 121.406 0.383 RESID 39 (R): HA 5.143 5.143 4.574 0.569 RESID 39 (R): C 175.199 175.199 175.142 0.057 RESID 39 (R): CA 55.216 55.216 54.863 0.353 RESID 39 (R): CB 33.535 33.535 33.245 0.290 RESID 39 (R): H 8.683 8.683 8.242 0.441 RESID 40 (I): N 122.495 122.495 121.412 1.083 RESID 40 (I): HA 4.536 4.536 4.528 0.008 RESID 40 (I): C 173.378 173.378 173.610 -0.232 RESID 40 (I): CA 59.241 59.241 60.040 -0.799 RESID 40 (I): CB 41.395 41.395 40.862 0.533 RESID 40 (I): H 9.407 9.407 8.709 0.698 RESID 41 (V): N 121.345 121.345 124.689 -3.344 RESID 41 (V): HA 4.909 4.909 5.072 -0.163 RESID 41 (V): C 175.964 175.964 174.714 1.250 RESID 41 (V): CA 60.780 60.780 59.779 1.001 RESID 41 (V): CB 34.265 34.265 34.157 0.107 RESID 41 (V): H 8.162 8.162 8.099 0.063 RESID 42 (I): N 127.439 127.439 123.235 4.204 RESID 42 (I): HA 4.607 4.607 4.740 -0.133 RESID 42 (I): C 174.602 174.602 174.113 0.489 RESID 42 (I): CA 59.121 59.121 59.314 -0.193 RESID 42 (I): CB 41.225 41.225 42.182 -0.957 RESID 42 (I): H 9.216 9.216 8.427 0.789 RESID 43 (T): N 116.415 116.415 114.700 1.715 RESID 43 (T): HA 5.709 5.709 4.634 1.075 RESID 43 (T): C 174.350 174.350 175.080 -0.730 RESID 43 (T): CA 59.016 59.016 60.525 -1.509 RESID 43 (T): CB 71.587 71.587 69.546 2.041 RESID 43 (T): H 8.331 8.331 8.156 0.175 RESID 44 (G): N 108.844 108.844 112.024 -3.180 RESID 44 (G): C 182.523 182.523 172.616 9.907 RESID 44 (G): CA 45.118 45.118 43.451 1.667 RESID 44 (G): H 8.301 8.301 8.146 0.155 RESID 45 (R): N 120.984 120.984 121.186 -0.202 RESID 45 (R): HA 4.742 4.742 5.053 -0.311 RESID 45 (R): C 175.296 175.296 175.607 -0.311 RESID 45 (R): CA 54.732 54.732 54.083 0.649 RESID 45 (R): CB 29.624 29.624 34.172 -4.548 RESID 45 (R): H 7.834 7.834 8.503 -0.669 RESID 46 (F): N 121.772 121.772 123.939 -2.167 RESID 46 (F): H 7.522 7.522 8.912 -1.390 RESID 47 (N): N 118.980 118.980 124.567 -5.587 RESID 47 (N): HA 4.515 4.515 4.774 -0.259 RESID 47 (N): C 174.756 174.756 173.588 1.168 RESID 47 (N): CA 54.988 54.988 53.096 1.891 RESID 47 (N): CB 38.817 38.817 40.329 -1.512 RESID 47 (N): H 7.765 7.765 8.242 -0.477 RESID 48 (A): N 118.980 118.980 121.739 -2.759 RESID 48 (A): HA 4.594 4.594 4.576 0.018 RESID 48 (A): C 177.503 177.503 176.678 0.825 RESID 48 (A): CA 50.742 50.742 51.949 -1.207 RESID 48 (A): CB 22.001 22.001 20.214 1.787 RESID 48 (A): H 7.765 7.765 7.804 -0.039 RESID 49 (I): N 122.249 122.249 120.774 1.475 RESID 49 (I): HA 3.288 3.288 4.122 -0.834 RESID 49 (I): C 176.947 176.947 177.162 -0.215 RESID 49 (I): CA 62.863 62.863 63.208 -0.345 RESID 49 (I): CB 37.336 37.336 38.226 -0.890 RESID 49 (I): H 8.755 8.755 8.409 0.346 RESID 50 (G): N 108.009 108.009 106.752 1.257 RESID 50 (G): C 176.605 176.605 175.828 0.777 RESID 50 (G): CA 46.740 46.740 46.635 0.106 RESID 50 (G): H 8.445 8.445 8.544 -0.099 RESID 51 (D): N 119.967 119.967 121.749 -1.782 RESID 51 (D): HA 4.325 4.325 4.377 -0.052 RESID 51 (D): C 178.001 178.001 177.892 0.109 RESID 51 (D): CA 56.337 56.337 57.639 -1.302 RESID 51 (D): CB 41.213 41.213 40.876 0.337 RESID 51 (D): H 7.254 7.254 8.477 -1.223 RESID 52 (A): N 124.625 124.625 121.169 3.456 RESID 52 (A): HA 2.278 2.278 3.943 -1.665 RESID 52 (A): C 178.538 178.538 179.399 -0.861 RESID 52 (A): CA 54.040 54.040 54.651 -0.611 RESID 52 (A): CB 17.459 17.459 18.519 -1.060 RESID 52 (A): H 6.887 6.887 7.461 -0.574 RESID 53 (V): N 117.327 117.327 118.084 -0.757 RESID 53 (V): HA 3.091 3.091 3.441 -0.350 RESID 53 (V): C 178.081 178.081 178.202 -0.121 RESID 53 (V): CA 67.040 67.040 66.460 0.580 RESID 53 (V): CB 31.204 31.204 31.624 -0.420 RESID 53 (V): H 7.969 7.969 7.709 0.260 RESID 54 (S): N 115.334 115.334 116.058 -0.724 RESID 54 (S): HA 4.059 4.059 4.124 -0.065 RESID 54 (S): C 176.539 176.539 176.188 0.351 RESID 54 (S): CA 61.625 61.625 62.305 -0.680 RESID 54 (S): CB 62.402 62.402 62.494 -0.092 RESID 54 (S): H 7.768 7.768 8.199 -0.431 RESID 55 (A): N 123.563 123.563 123.263 0.300 RESID 55 (A): HA 3.973 3.973 4.159 -0.186 RESID 55 (A): C 180.700 180.700 179.581 1.119 RESID 55 (A): CA 55.004 55.004 54.520 0.484 RESID 55 (A): CB 18.336 18.336 18.094 0.242 RESID 55 (A): H 7.195 7.195 7.403 -0.208 RESID 56 (V): N 120.853 120.853 119.645 1.208 RESID 56 (V): HA 3.057 3.057 3.378 -0.321 RESID 56 (V): C 176.088 176.088 177.587 -1.499 RESID 56 (V): CA 65.917 65.917 67.042 -1.125 RESID 56 (V): CB 30.315 30.315 31.325 -1.010 RESID 56 (V): H 7.686 7.686 8.216 -0.530 RESID 57 (S): N 113.822 113.822 114.170 -0.348 RESID 57 (S): HA 3.169 3.169 3.760 -0.591 RESID 57 (S): C 176.321 176.321 176.552 -0.231 RESID 57 (S): CA 60.743 60.743 61.529 -0.785 RESID 57 (S): CB 63.101 63.101 63.056 0.045 RESID 57 (S): H 7.738 7.738 7.868 -0.130 RESID 58 (R): N 116.993 116.993 121.156 -4.163 RESID 58 (R): HA 4.018 4.018 4.173 -0.155 RESID 58 (R): C 178.921 178.921 178.614 0.307 RESID 58 (R): CA 59.084 59.084 57.865 1.219 RESID 58 (R): CB 30.055 30.055 29.666 0.389 RESID 58 (R): H 7.576 7.576 7.504 0.072 RESID 59 (R): N 120.229 120.229 119.825 0.404 RESID 59 (R): HA 4.090 4.090 4.019 0.071 RESID 59 (R): C 177.979 177.979 178.457 -0.478 RESID 59 (R): CA 57.444 57.444 58.407 -0.963 RESID 59 (R): CB 28.379 28.379 29.521 -1.142 RESID 59 (R): H 7.570 7.570 8.019 -0.449 RESID 60 (A): N 121.756 121.756 120.873 0.883 RESID 60 (A): HA 3.671 3.671 4.027 -0.356 RESID 60 (A): C 179.172 179.172 178.726 0.446 RESID 60 (A): CA 55.524 55.524 55.125 0.399 RESID 60 (A): CB 16.703 16.703 18.360 -1.657 RESID 60 (A): H 8.696 8.696 8.232 0.464 RESID 61 (D): N 118.500 118.500 118.173 0.327 RESID 61 (D): HA 4.385 4.385 4.411 -0.026 RESID 61 (D): C 180.565 180.565 178.048 2.517 RESID 61 (D): CA 57.523 57.523 57.024 0.499 RESID 61 (D): CB 39.649 39.649 41.010 -1.361 RESID 61 (D): H 8.137 8.137 7.728 0.409 RESID 62 (K): N 122.101 122.101 118.373 3.728 RESID 62 (K): HA 3.952 3.952 4.171 -0.219 RESID 62 (K): C 178.554 178.554 178.571 -0.017 RESID 62 (K): CA 59.099 59.099 58.220 0.879 RESID 62 (K): CB 29.473 29.473 32.679 -3.206 RESID 62 (K): H 8.024 8.024 7.496 0.528 RESID 63 (E): N 116.090 116.090 116.492 -0.402 RESID 63 (E): HA 4.344 4.344 4.430 -0.086 RESID 63 (E): C 176.266 176.266 177.187 -0.921 RESID 63 (E): CA 55.750 55.750 55.953 -0.203 RESID 63 (E): CB 29.418 29.418 29.807 -0.389 RESID 63 (E): H 7.834 7.834 7.879 -0.045 RESID 64 (G): N 108.817 108.817 106.901 1.916 RESID 64 (G): C 174.442 174.442 174.183 0.259 RESID 64 (G): CA 45.605 45.605 45.373 0.232 RESID 64 (G): H 7.934 7.934 7.689 0.245 RESID 65 (A): N 123.776 123.776 123.629 0.147 RESID 65 (A): HA 4.380 4.380 4.392 -0.012 RESID 65 (A): C 176.492 176.492 177.455 -0.963 RESID 65 (A): CA 52.121 52.121 52.168 -0.047 RESID 65 (A): CB 20.247 20.247 19.655 0.592 RESID 65 (A): H 8.271 8.271 7.651 0.620 RESID 66 (A): N 122.824 122.824 127.347 -4.523 RESID 66 (A): HA 4.412 4.412 4.151 0.261 RESID 66 (A): C 179.038 179.038 177.406 1.632 RESID 66 (A): CA 53.490 53.490 54.062 -0.572 RESID 66 (A): CB 20.555 20.555 19.417 1.138 RESID 66 (A): H 8.464 8.464 8.413 0.051 RESID 67 (S): N 109.756 109.756 110.989 -1.233 RESID 67 (S): HA 5.646 5.646 5.680 -0.034 RESID 67 (S): C 172.183 172.183 173.238 -1.055 RESID 67 (S): CA 56.725 56.725 57.328 -0.603 RESID 67 (S): CB 66.381 66.381 67.163 -0.782 RESID 67 (S): H 8.034 8.034 8.035 -0.001 RESID 68 (F): N 116.125 116.125 115.932 0.193 RESID 68 (F): HA 6.023 6.023 5.834 0.189 RESID 68 (F): C 171.221 171.221 172.874 -1.653 RESID 68 (F): CA 55.671 55.671 56.756 -1.085 RESID 68 (F): CB 42.915 42.915 42.399 0.516 RESID 68 (F): H 8.534 8.534 8.946 -0.412 RESID 69 (Y): N 120.475 120.475 119.216 1.259 RESID 69 (Y): HA 4.764 4.764 4.850 -0.086 RESID 69 (Y): C 174.446 174.446 173.487 0.959 RESID 69 (Y): CA 57.026 57.026 58.243 -1.217 RESID 69 (Y): CB 43.495 43.495 42.187 1.308 RESID 69 (Y): H 9.297 9.297 9.090 0.207 RESID 70 (V): N 129.114 129.114 127.618 1.496 RESID 70 (V): HA 3.725 3.725 4.331 -0.606 RESID 70 (V): C 174.122 174.122 175.162 -1.040 RESID 70 (V): CA 64.325 64.325 63.112 1.213 RESID 70 (V): CB 30.659 30.659 31.907 -1.248 RESID 70 (V): H 8.700 8.700 8.303 0.397 RESID 71 (V): N 126.782 126.782 126.618 0.164 RESID 71 (V): HA 3.801 3.801 4.235 -0.434 RESID 71 (V): C 176.347 176.347 175.494 0.853 RESID 71 (V): CA 62.922 62.922 62.593 0.329 RESID 71 (V): CB 33.335 33.335 33.103 0.232 RESID 71 (V): H 8.616 8.616 8.640 -0.024 RESID 72 (D): N 117.539 117.539 120.424 -2.885 RESID 72 (D): HA 4.762 4.762 4.878 -0.116 RESID 72 (D): C 174.304 174.304 174.302 0.002 RESID 72 (D): CA 54.801 54.801 53.144 1.657 RESID 72 (D): CB 45.056 45.056 43.004 2.053 RESID 72 (D): H 7.582 7.582 7.622 -0.040 RESID 73 (T): N 116.553 116.553 115.005 1.548 RESID 73 (T): HA 5.001 5.001 5.176 -0.175 RESID 73 (T): C 173.416 173.416 173.872 -0.456 RESID 73 (T): CA 60.724 60.724 60.831 -0.107 RESID 73 (T): CB 70.966 70.966 70.638 0.328 RESID 73 (T): H 8.015 8.015 8.365 -0.350 RESID 74 (S): N 117.369 117.369 122.913 -5.544 RESID 74 (S): HA 4.569 4.569 4.872 -0.303 RESID 74 (S): C 172.077 172.077 173.436 -1.359 RESID 74 (S): CA 57.853 57.853 57.690 0.163 RESID 74 (S): CB 65.692 65.692 64.094 1.598 RESID 74 (S): H 8.669 8.669 8.382 0.287 RESID 75 (E): N 124.926 124.926 124.742 0.184 RESID 75 (E): HA 4.028 4.028 4.707 -0.679 RESID 75 (E): C 176.203 176.203 176.044 0.159 RESID 75 (E): CA 55.403 55.403 55.199 0.204 RESID 75 (E): CB 30.490 30.490 31.760 -1.270 RESID 75 (E): H 8.363 8.363 8.530 -0.167 RESID 76 (F): N 123.612 123.612 118.732 4.880 RESID 76 (F): H 8.165 8.165 8.744 -0.579 RESID 79 (S): HA 4.231 4.231 3.720 0.511 RESID 79 (S): C 175.491 175.491 175.164 0.327 RESID 79 (S): CA 59.249 59.249 59.226 0.023 RESID 79 (S): CB 64.551 64.551 61.533 3.018 RESID 80 (G): N 112.788 112.788 110.864 1.924 RESID 80 (G): C 173.159 173.159 174.142 -0.983 RESID 80 (G): CA 45.591 45.591 45.469 0.122 RESID 80 (G): H 9.057 9.057 8.778 0.279 RESID 81 (N): N 118.191 118.191 121.387 -3.196 RESID 81 (N): HA 5.014 5.014 5.038 -0.024 RESID 81 (N): C 174.456 174.456 174.460 -0.004 RESID 81 (N): CA 52.749 52.749 54.077 -1.328 RESID 81 (N): CB 39.791 39.791 39.259 0.532 RESID 81 (N): H 7.771 7.771 7.445 0.326 RESID 82 (W): N 121.855 121.855 118.317 3.538 RESID 82 (W): HA 5.224 5.224 5.405 -0.181 RESID 82 (W): C 175.336 175.336 174.135 1.201 RESID 82 (W): CA 56.205 56.205 55.609 0.596 RESID 82 (W): CB 32.840 32.840 31.501 1.339 RESID 82 (W): H 9.138 9.138 9.203 -0.065 RESID 83 (R): N 121.329 121.329 117.739 3.590 RESID 83 (R): HA 5.163 5.163 4.813 0.350 RESID 83 (R): C 175.012 175.012 174.219 0.793 RESID 83 (R): CA 55.111 55.111 55.223 -0.112 RESID 83 (R): CB 32.912 32.912 33.559 -0.647 RESID 83 (R): H 9.080 9.080 8.665 0.415 RESID 84 (V): N 128.424 128.424 116.699 11.725 RESID 84 (V): HA 4.746 4.746 4.877 -0.131 RESID 84 (V): C 173.087 173.087 173.988 -0.901 RESID 84 (V): CA 60.910 60.910 59.514 1.396 RESID 84 (V): CB 34.156 34.156 34.319 -0.163 RESID 84 (V): H 9.442 9.442 8.511 0.931 RESID 85 (V): N 126.897 126.897 125.290 1.607 RESID 85 (V): HA 4.742 4.742 4.557 0.185 RESID 85 (V): C 175.225 175.225 174.076 1.149 RESID 85 (V): CA 60.627 60.627 60.812 -0.185 RESID 85 (V): CB 34.130 34.130 33.055 1.075 RESID 85 (V): H 8.697 8.697 8.746 -0.049 RESID 86 (A): N 128.589 128.589 130.670 -2.081 RESID 86 (A): HA 5.353 5.353 5.221 0.132 RESID 86 (A): C 174.893 174.893 175.837 -0.944 RESID 86 (A): CA 50.509 50.509 49.583 0.926 RESID 86 (A): CB 23.493 23.493 21.811 1.681 RESID 86 (A): H 9.346 9.346 8.794 0.552 RESID 87 (D): N 124.072 124.072 125.687 -1.615 RESID 87 (D): HA 5.532 5.532 4.668 0.864 RESID 87 (D): C 176.231 176.231 175.557 0.674 RESID 87 (D): CA 54.220 54.220 55.632 -1.412 RESID 87 (D): CB 42.819 42.819 42.785 0.034 RESID 87 (D): H 8.803 8.803 8.373 0.430 RESID 88 (V): N 111.577 111.577 116.692 -5.115 RESID 88 (V): HA 5.172 5.172 4.772 0.400 RESID 88 (V): C 173.940 173.940 174.027 -0.087 RESID 88 (V): CA 59.203 59.203 60.206 -1.003 RESID 88 (V): CB 34.159 34.159 33.813 0.346 RESID 88 (V): H 7.900 7.900 8.220 -0.320 RESID 89 (Y): N 117.873 117.873 124.702 -6.829 RESID 89 (Y): HA 4.999 4.999 4.998 0.001 RESID 89 (Y): C 176.201 176.201 175.368 0.833 RESID 89 (Y): CA 57.535 57.535 56.882 0.653 RESID 89 (Y): CB 41.235 41.235 42.270 -1.035 RESID 89 (Y): H 8.290 8.290 8.905 -0.615 RESID 90 (K): N 121.674 121.674 124.604 -2.930 RESID 90 (K): HA 4.519 4.519 4.463 0.056 RESID 90 (K): C 175.988 175.988 175.206 0.782 RESID 90 (K): CA 55.007 55.007 54.867 0.140 RESID 90 (K): CB 34.091 34.091 33.071 1.020 RESID 90 (K): H 8.923 8.923 8.767 0.156 N HA C CA CB H RESID 23 (A): ----- -0.607 -2.980 0.064 -2.012 ----- RESID 24 (T): -0.886 -0.036 -1.519 -0.626 0.765 0.108 RESID 25 (E): 0.801 -0.849 0.149 -0.427 -0.208 0.039 RESID 26 (L): -0.783 0.114 -0.195 -0.601 0.532 0.392 RESID 27 (T): -1.765 ----- ----- ----- ----- -0.030 RESID 28 (P): ----- 0.088 0.993 0.417 -0.327 ----- RESID 29 (E): -2.870 -0.230 0.853 0.549 -0.336 -0.204 RESID 30 (Q): 0.489 -0.212 0.173 -0.324 0.716 -0.171 RESID 31 (A): -0.935 -0.461 1.118 0.195 -0.376 0.158 RESID 32 (A): -2.818 -0.152 -0.822 -0.214 -0.559 -0.083 RESID 33 (A): -2.259 0.139 -0.825 -1.292 0.281 -0.643 RESID 34 (L): 1.579 0.049 0.349 -0.190 2.624 0.103 RESID 35 (K): 0.031 0.184 ----- -0.772 ----- 0.031 RESID 36 (P): ----- -0.212 0.041 0.219 1.277 ----- RESID 37 (Y): -2.121 0.211 -1.462 -1.011 -0.449 0.140 RESID 38 (D): 0.651 -0.162 -0.939 -0.626 0.183 0.158 RESID 39 (R): 0.383 0.569 0.057 0.353 0.290 0.441 RESID 40 (I): 1.083 0.008 -0.232 -0.799 0.533 0.698 RESID 41 (V): -3.344 -0.163 1.250 1.001 0.107 0.063 RESID 42 (I): 4.204 -0.133 0.489 -0.193 -0.957 0.789 RESID 43 (T): 1.715 1.075 -0.730 -1.509 2.041 0.175 RESID 44 (G): -3.180 ----- 9.907 1.667 ----- 0.155 RESID 45 (R): -0.202 -0.311 -0.311 0.649 -4.548 -0.669 RESID 46 (F): -2.167 ----- ----- ----- ----- -1.390 RESID 47 (N): -5.587 -0.259 1.168 1.891 -1.512 -0.477 RESID 48 (A): -2.759 0.018 0.825 -1.207 1.787 -0.039 RESID 49 (I): 1.475 -0.834 -0.215 -0.345 -0.890 0.346 RESID 50 (G): 1.257 ----- 0.777 0.106 ----- -0.099 RESID 51 (D): -1.782 -0.052 0.109 -1.302 0.337 -1.223 RESID 52 (A): 3.456 -1.665 -0.861 -0.611 -1.060 -0.574 RESID 53 (V): -0.757 -0.350 -0.121 0.580 -0.420 0.260 RESID 54 (S): -0.724 -0.065 0.351 -0.680 -0.092 -0.431 RESID 55 (A): 0.300 -0.186 1.119 0.484 0.242 -0.208 RESID 56 (V): 1.208 -0.321 -1.499 -1.125 -1.010 -0.530 RESID 57 (S): -0.348 -0.591 -0.231 -0.785 0.045 -0.130 RESID 58 (R): -4.163 -0.155 0.307 1.219 0.389 0.072 RESID 59 (R): 0.404 0.071 -0.478 -0.963 -1.142 -0.449 RESID 60 (A): 0.883 -0.356 0.446 0.399 -1.657 0.464 RESID 61 (D): 0.327 -0.026 2.517 0.499 -1.361 0.409 RESID 62 (K): 3.728 -0.219 -0.017 0.879 -3.206 0.528 RESID 63 (E): -0.402 -0.086 -0.921 -0.203 -0.389 -0.045 RESID 64 (G): 1.916 ----- 0.259 0.232 ----- 0.245 RESID 65 (A): 0.147 -0.012 -0.963 -0.047 0.592 0.620 RESID 66 (A): -4.523 0.261 1.632 -0.572 1.138 0.051 RESID 67 (S): -1.233 -0.034 -1.055 -0.603 -0.782 -0.001 RESID 68 (F): 0.193 0.189 -1.653 -1.085 0.516 -0.412 RESID 69 (Y): 1.259 -0.086 0.959 -1.217 1.308 0.207 RESID 70 (V): 1.496 -0.606 -1.040 1.213 -1.248 0.397 RESID 71 (V): 0.164 -0.434 0.853 0.329 0.232 -0.024 RESID 72 (D): -2.885 -0.116 0.002 1.657 2.053 -0.040 RESID 73 (T): 1.548 -0.175 -0.456 -0.107 0.328 -0.350 RESID 74 (S): -5.544 -0.303 -1.359 0.163 1.598 0.287 RESID 75 (E): 0.184 -0.679 0.159 0.204 -1.270 -0.167 RESID 76 (F): 4.880 ----- ----- ----- ----- -0.579 RESID 79 (S): ----- 0.511 0.327 0.023 3.018 ----- RESID 80 (G): 1.924 ----- -0.983 0.122 ----- 0.279 RESID 81 (N): -3.196 -0.024 -0.004 -1.328 0.532 0.326 RESID 82 (W): 3.538 -0.181 1.201 0.596 1.339 -0.065 RESID 83 (R): 3.590 0.350 0.793 -0.112 -0.647 0.415 RESID 84 (V): 11.725 -0.131 -0.901 1.396 -0.163 0.931 RESID 85 (V): 1.607 0.185 1.149 -0.185 1.075 -0.049 RESID 86 (A): -2.081 0.132 -0.944 0.926 1.681 0.552 RESID 87 (D): -1.615 0.864 0.674 -1.412 0.034 0.430 RESID 88 (V): -5.115 0.400 -0.087 -1.003 0.346 -0.320 RESID 89 (Y): -6.829 0.001 0.833 0.653 -1.035 -0.615 RESID 90 (K): -2.930 0.056 0.782 0.140 1.020 0.156 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 63 Average Difference: 0.274 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 67 Average Difference: 0.083 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.578 ppm Count: 62 Average Difference: -0.142 +/- 1.585 ppm DATA CS_STAT_INFO CA RMS: 0.823 ppm Count: 63 Average Difference: 0.074 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 58 Average Difference: -0.022 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 63 Average Difference: 0.006 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 122.786 2.928 RESID 22 (A): H 7.847 7.847 8.491 -0.644 RESID 23 (A): HA 4.092 4.092 4.571 -0.479 RESID 23 (A): C 173.419 173.419 176.992 -3.573 RESID 23 (A): CA 51.518 51.518 52.340 -0.821 RESID 23 (A): CB 20.627 20.627 19.798 0.829 RESID 24 (T): N 116.995 116.995 118.592 -1.597 RESID 24 (T): HA 4.178 4.178 4.475 -0.297 RESID 24 (T): C 172.092 172.092 173.510 -1.418 RESID 24 (T): CA 62.513 62.513 61.473 1.040 RESID 24 (T): CB 70.299 70.299 70.624 -0.325 RESID 24 (T): H 8.348 8.348 8.006 0.342 RESID 25 (E): N 128.063 128.063 127.547 0.516 RESID 25 (E): HA 2.971 2.971 3.726 -0.755 RESID 25 (E): C 176.140 176.140 175.874 0.266 RESID 25 (E): CA 55.053 55.053 55.854 -0.801 RESID 25 (E): CB 29.593 29.593 29.709 -0.116 RESID 25 (E): H 8.518 8.518 8.384 0.134 RESID 26 (L): N 128.014 128.014 128.783 -0.769 RESID 26 (L): HA 4.376 4.376 4.353 0.023 RESID 26 (L): C 177.240 177.240 177.362 -0.122 RESID 26 (L): CA 54.104 54.104 54.533 -0.429 RESID 26 (L): CB 43.233 43.233 43.044 0.189 RESID 26 (L): H 8.487 8.487 8.470 0.017 RESID 27 (T): N 110.909 110.909 112.538 -1.629 RESID 27 (T): H 8.052 8.052 8.155 -0.103 RESID 28 (P): HA 3.707 3.707 3.839 -0.132 RESID 28 (P): C 179.595 179.595 178.860 0.735 RESID 28 (P): CA 65.752 65.752 65.409 0.343 RESID 28 (P): CB 31.407 31.407 31.758 -0.351 RESID 29 (E): N 116.083 116.083 118.947 -2.864 RESID 29 (E): HA 3.829 3.829 4.035 -0.206 RESID 29 (E): C 179.461 179.461 178.553 0.908 RESID 29 (E): CA 59.728 59.728 59.305 0.423 RESID 29 (E): CB 28.787 28.787 29.350 -0.563 RESID 29 (E): H 8.449 8.449 8.566 -0.117 RESID 30 (Q): N 119.269 119.269 118.806 0.463 RESID 30 (Q): HA 3.823 3.823 3.967 -0.144 RESID 30 (Q): C 178.660 178.660 178.356 0.304 RESID 30 (Q): CA 57.808 57.808 58.271 -0.463 RESID 30 (Q): CB 29.581 29.581 28.583 0.998 RESID 30 (Q): H 7.383 7.383 7.690 -0.307 RESID 31 (A): N 120.163 120.163 121.777 -1.614 RESID 31 (A): HA 3.258 3.258 3.533 -0.275 RESID 31 (A): C 179.172 179.172 178.656 0.516 RESID 31 (A): CA 54.221 54.221 54.187 0.034 RESID 31 (A): CB 17.456 17.456 17.784 -0.328 RESID 31 (A): H 8.037 8.037 7.989 0.048 RESID 32 (A): N 116.614 116.614 119.208 -2.594 RESID 32 (A): HA 3.977 3.977 4.055 -0.078 RESID 32 (A): C 178.159 178.159 178.560 -0.401 RESID 32 (A): CA 53.575 53.575 53.960 -0.385 RESID 32 (A): CB 18.244 18.244 18.589 -0.345 RESID 32 (A): H 7.231 7.231 7.353 -0.122 RESID 33 (A): N 118.162 118.162 121.437 -3.275 RESID 33 (A): HA 4.250 4.250 4.334 -0.084 RESID 33 (A): C 176.862 176.862 178.030 -1.168 RESID 33 (A): CA 52.158 52.158 53.280 -1.122 RESID 33 (A): CB 19.637 19.637 19.405 0.232 RESID 33 (A): H 6.941 6.941 7.376 -0.435 RESID 34 (L): N 119.497 119.497 119.901 -0.404 RESID 34 (L): HA 4.580 4.580 4.493 0.087 RESID 34 (L): C 175.517 175.517 175.847 -0.330 RESID 34 (L): CA 53.385 53.385 54.096 -0.711 RESID 34 (L): CB 46.147 46.147 42.969 3.178 RESID 34 (L): H 7.353 7.353 7.603 -0.250 RESID 35 (K): N 120.623 120.623 121.769 -1.146 RESID 35 (K): HA 4.992 4.992 4.791 0.201 RESID 35 (K): CA 52.386 52.386 53.120 -0.734 RESID 35 (K): H 8.474 8.474 8.553 -0.079 RESID 36 (P): HA 3.859 3.859 4.482 -0.623 RESID 36 (P): C 176.599 176.599 176.774 -0.175 RESID 36 (P): CA 62.929 62.929 62.460 0.469 RESID 36 (P): CB 32.965 32.965 31.774 1.191 RESID 37 (Y): N 117.338 117.338 121.119 -3.781 RESID 37 (Y): HA 4.793 4.793 4.647 0.146 RESID 37 (Y): C 174.043 174.043 175.260 -1.217 RESID 37 (Y): CA 56.537 56.537 57.231 -0.694 RESID 37 (Y): CB 38.868 38.868 39.260 -0.392 RESID 37 (Y): H 8.514 8.514 8.535 -0.021 RESID 38 (D): N 118.814 118.814 118.362 0.452 RESID 38 (D): HA 4.435 4.435 4.586 -0.151 RESID 38 (D): C 172.619 172.619 173.555 -0.936 RESID 38 (D): CA 52.407 52.407 53.533 -1.127 RESID 38 (D): CB 43.197 43.197 42.992 0.205 RESID 38 (D): H 7.146 7.146 7.133 0.013 RESID 39 (R): N 121.789 121.789 122.140 -0.351 RESID 39 (R): HA 5.143 5.143 4.812 0.331 RESID 39 (R): C 175.199 175.199 175.239 -0.040 RESID 39 (R): CA 55.216 55.216 54.935 0.281 RESID 39 (R): CB 33.535 33.535 32.757 0.778 RESID 39 (R): H 8.683 8.683 8.313 0.370 RESID 40 (I): N 122.495 122.495 122.822 -0.327 RESID 40 (I): HA 4.536 4.536 4.475 0.061 RESID 40 (I): C 173.378 173.378 174.055 -0.677 RESID 40 (I): CA 59.241 59.241 60.151 -0.910 RESID 40 (I): CB 41.395 41.395 39.945 1.450 RESID 40 (I): H 9.407 9.407 8.632 0.775 RESID 41 (V): N 121.345 121.345 122.585 -1.240 RESID 41 (V): HA 4.909 4.909 4.961 -0.052 RESID 41 (V): C 175.964 175.964 174.616 1.348 RESID 41 (V): CA 60.780 60.780 60.482 0.298 RESID 41 (V): CB 34.265 34.265 33.966 0.299 RESID 41 (V): H 8.162 8.162 7.991 0.171 RESID 42 (I): N 127.439 127.439 124.086 3.353 RESID 42 (I): HA 4.607 4.607 4.732 -0.125 RESID 42 (I): C 174.602 174.602 174.394 0.208 RESID 42 (I): CA 59.121 59.121 60.054 -0.933 RESID 42 (I): CB 41.225 41.225 41.235 -0.010 RESID 42 (I): H 9.216 9.216 8.710 0.506 RESID 43 (T): N 116.415 116.415 115.124 1.291 RESID 43 (T): HA 5.709 5.709 4.970 0.739 RESID 43 (T): C 174.350 174.350 174.885 -0.535 RESID 43 (T): CA 59.016 59.016 60.583 -1.567 RESID 43 (T): CB 71.587 71.587 70.618 0.969 RESID 43 (T): H 8.331 8.331 8.298 0.033 RESID 44 (G): N 108.844 108.844 108.282 0.562 RESID 44 (G): C 182.523 182.523 171.751 10.772 RESID 44 (G): CA 45.118 45.118 45.095 0.023 RESID 44 (G): H 8.301 8.301 8.622 -0.321 RESID 45 (R): N 120.984 120.984 119.737 1.247 RESID 45 (R): HA 4.742 4.742 4.659 0.083 RESID 45 (R): C 175.296 175.296 175.954 -0.658 RESID 45 (R): CA 54.732 54.732 55.518 -0.786 RESID 45 (R): CB 29.624 29.624 32.562 -2.938 RESID 45 (R): H 7.834 7.834 8.623 -0.789 RESID 46 (F): N 121.772 121.772 126.577 -4.805 RESID 46 (F): H 7.522 7.522 8.661 -1.139 RESID 47 (N): N 118.980 118.980 123.464 -4.484 RESID 47 (N): HA 4.515 4.515 4.583 -0.068 RESID 47 (N): C 174.756 174.756 174.054 0.702 RESID 47 (N): CA 54.988 54.988 53.527 1.461 RESID 47 (N): CB 38.817 38.817 40.511 -1.694 RESID 47 (N): H 7.765 7.765 8.302 -0.537 RESID 48 (A): N 118.980 118.980 120.748 -1.768 RESID 48 (A): HA 4.594 4.594 4.240 0.354 RESID 48 (A): C 177.503 177.503 176.453 1.050 RESID 48 (A): CA 50.742 50.742 51.351 -0.609 RESID 48 (A): CB 22.001 22.001 20.689 1.312 RESID 48 (A): H 7.765 7.765 7.226 0.539 RESID 49 (I): N 122.249 122.249 120.816 1.433 RESID 49 (I): HA 3.288 3.288 4.089 -0.801 RESID 49 (I): C 176.947 176.947 177.191 -0.244 RESID 49 (I): CA 62.863 62.863 63.237 -0.374 RESID 49 (I): CB 37.336 37.336 38.267 -0.931 RESID 49 (I): H 8.755 8.755 8.329 0.426 RESID 50 (G): N 108.009 108.009 106.244 1.765 RESID 50 (G): C 176.605 176.605 175.719 0.886 RESID 50 (G): CA 46.740 46.740 46.266 0.474 RESID 50 (G): H 8.445 8.445 8.499 -0.054 RESID 51 (D): N 119.967 119.967 122.285 -2.318 RESID 51 (D): HA 4.325 4.325 4.345 -0.020 RESID 51 (D): C 178.001 178.001 178.182 -0.181 RESID 51 (D): CA 56.337 56.337 57.232 -0.895 RESID 51 (D): CB 41.213 41.213 40.816 0.397 RESID 51 (D): H 7.254 7.254 8.199 -0.945 RESID 52 (A): N 124.625 124.625 121.782 2.843 RESID 52 (A): HA 2.278 2.278 3.888 -1.610 RESID 52 (A): C 178.538 178.538 179.565 -1.027 RESID 52 (A): CA 54.040 54.040 54.950 -0.910 RESID 52 (A): CB 17.459 17.459 18.226 -0.767 RESID 52 (A): H 6.887 6.887 7.772 -0.885 RESID 53 (V): N 117.327 117.327 117.869 -0.542 RESID 53 (V): HA 3.091 3.091 3.500 -0.409 RESID 53 (V): C 178.081 178.081 177.917 0.164 RESID 53 (V): CA 67.040 67.040 66.561 0.479 RESID 53 (V): CB 31.204 31.204 31.344 -0.140 RESID 53 (V): H 7.969 7.969 7.642 0.327 RESID 54 (S): N 115.334 115.334 115.816 -0.482 RESID 54 (S): HA 4.059 4.059 4.054 0.005 RESID 54 (S): C 176.539 176.539 175.935 0.604 RESID 54 (S): CA 61.625 61.625 61.979 -0.354 RESID 54 (S): CB 62.402 62.402 62.852 -0.450 RESID 54 (S): H 7.768 7.768 7.940 -0.172 RESID 55 (A): N 123.563 123.563 123.157 0.406 RESID 55 (A): HA 3.973 3.973 4.161 -0.188 RESID 55 (A): C 180.700 180.700 179.597 1.103 RESID 55 (A): CA 55.004 55.004 54.563 0.441 RESID 55 (A): CB 18.336 18.336 18.216 0.120 RESID 55 (A): H 7.195 7.195 7.410 -0.215 RESID 56 (V): N 120.853 120.853 120.218 0.635 RESID 56 (V): HA 3.057 3.057 3.336 -0.279 RESID 56 (V): C 176.088 176.088 177.435 -1.347 RESID 56 (V): CA 65.917 65.917 66.991 -1.074 RESID 56 (V): CB 30.315 30.315 31.135 -0.820 RESID 56 (V): H 7.686 7.686 8.077 -0.391 RESID 57 (S): N 113.822 113.822 114.262 -0.440 RESID 57 (S): HA 3.169 3.169 4.015 -0.846 RESID 57 (S): C 176.321 176.321 176.638 -0.317 RESID 57 (S): CA 60.743 60.743 61.071 -0.328 RESID 57 (S): CB 63.101 63.101 62.790 0.311 RESID 57 (S): H 7.738 7.738 7.836 -0.098 RESID 58 (R): N 116.993 116.993 121.661 -4.668 RESID 58 (R): HA 4.018 4.018 4.037 -0.019 RESID 58 (R): C 178.921 178.921 178.862 0.059 RESID 58 (R): CA 59.084 59.084 59.283 -0.199 RESID 58 (R): CB 30.055 30.055 30.065 -0.010 RESID 58 (R): H 7.576 7.576 7.648 -0.072 RESID 59 (R): N 120.229 120.229 118.540 1.689 RESID 59 (R): HA 4.090 4.090 4.094 -0.004 RESID 59 (R): C 177.979 177.979 178.396 -0.417 RESID 59 (R): CA 57.444 57.444 57.966 -0.522 RESID 59 (R): CB 28.379 28.379 29.628 -1.249 RESID 59 (R): H 7.570 7.570 7.821 -0.251 RESID 60 (A): N 121.756 121.756 122.047 -0.291 RESID 60 (A): HA 3.671 3.671 4.090 -0.419 RESID 60 (A): C 179.172 179.172 178.942 0.230 RESID 60 (A): CA 55.524 55.524 55.175 0.349 RESID 60 (A): CB 16.703 16.703 18.565 -1.862 RESID 60 (A): H 8.696 8.696 8.165 0.531 RESID 61 (D): N 118.500 118.500 117.330 1.170 RESID 61 (D): HA 4.385 4.385 4.483 -0.098 RESID 61 (D): C 180.565 180.565 178.314 2.251 RESID 61 (D): CA 57.523 57.523 56.731 0.792 RESID 61 (D): CB 39.649 39.649 41.136 -1.488 RESID 61 (D): H 8.137 8.137 8.263 -0.126 RESID 62 (K): N 122.101 122.101 118.892 3.209 RESID 62 (K): HA 3.952 3.952 4.156 -0.204 RESID 62 (K): C 178.554 178.554 178.424 0.130 RESID 62 (K): CA 59.099 59.099 58.166 0.933 RESID 62 (K): CB 29.473 29.473 32.321 -2.848 RESID 62 (K): H 8.024 8.024 7.346 0.678 RESID 63 (E): N 116.090 116.090 115.965 0.125 RESID 63 (E): HA 4.344 4.344 4.398 -0.054 RESID 63 (E): C 176.266 176.266 178.153 -1.887 RESID 63 (E): CA 55.750 55.750 56.770 -1.020 RESID 63 (E): CB 29.418 29.418 30.508 -1.089 RESID 63 (E): H 7.834 7.834 7.864 -0.030 RESID 64 (G): N 108.817 108.817 107.498 1.319 RESID 64 (G): C 174.442 174.442 174.081 0.361 RESID 64 (G): CA 45.605 45.605 44.987 0.618 RESID 64 (G): H 7.934 7.934 8.009 -0.075 RESID 65 (A): N 123.776 123.776 123.662 0.114 RESID 65 (A): HA 4.380 4.380 4.370 0.010 RESID 65 (A): C 176.492 176.492 177.377 -0.885 RESID 65 (A): CA 52.121 52.121 52.494 -0.373 RESID 65 (A): CB 20.247 20.247 19.861 0.386 RESID 65 (A): H 8.271 8.271 7.870 0.401 RESID 66 (A): N 122.824 122.824 127.281 -4.457 RESID 66 (A): HA 4.412 4.412 4.534 -0.122 RESID 66 (A): C 179.038 179.038 177.718 1.320 RESID 66 (A): CA 53.490 53.490 53.190 0.300 RESID 66 (A): CB 20.555 20.555 19.773 0.782 RESID 66 (A): H 8.464 8.464 8.388 0.076 RESID 67 (S): N 109.756 109.756 111.353 -1.597 RESID 67 (S): HA 5.646 5.646 5.490 0.155 RESID 67 (S): C 172.183 172.183 173.382 -1.199 RESID 67 (S): CA 56.725 56.725 57.436 -0.711 RESID 67 (S): CB 66.381 66.381 67.122 -0.741 RESID 67 (S): H 8.034 8.034 8.084 -0.050 RESID 68 (F): N 116.125 116.125 116.230 -0.105 RESID 68 (F): HA 6.023 6.023 5.702 0.321 RESID 68 (F): C 171.221 171.221 173.021 -1.800 RESID 68 (F): CA 55.671 55.671 56.758 -1.087 RESID 68 (F): CB 42.915 42.915 42.309 0.606 RESID 68 (F): H 8.534 8.534 8.763 -0.229 RESID 69 (Y): N 120.475 120.475 119.067 1.408 RESID 69 (Y): HA 4.764 4.764 4.779 -0.015 RESID 69 (Y): C 174.446 174.446 173.336 1.110 RESID 69 (Y): CA 57.026 57.026 58.467 -1.441 RESID 69 (Y): CB 43.495 43.495 41.950 1.545 RESID 69 (Y): H 9.297 9.297 9.101 0.197 RESID 70 (V): N 129.114 129.114 127.968 1.146 RESID 70 (V): HA 3.725 3.725 4.123 -0.398 RESID 70 (V): C 174.122 174.122 175.556 -1.434 RESID 70 (V): CA 64.325 64.325 64.040 0.285 RESID 70 (V): CB 30.659 30.659 31.816 -1.157 RESID 70 (V): H 8.700 8.700 8.763 -0.063 RESID 71 (V): N 126.782 126.782 127.591 -0.809 RESID 71 (V): HA 3.801 3.801 4.249 -0.448 RESID 71 (V): C 176.347 176.347 175.691 0.656 RESID 71 (V): CA 62.922 62.922 62.942 -0.020 RESID 71 (V): CB 33.335 33.335 32.928 0.407 RESID 71 (V): H 8.616 8.616 8.537 0.079 RESID 72 (D): N 117.539 117.539 118.665 -1.126 RESID 72 (D): HA 4.762 4.762 4.929 -0.167 RESID 72 (D): C 174.304 174.304 173.738 0.566 RESID 72 (D): CA 54.801 54.801 53.171 1.630 RESID 72 (D): CB 45.056 45.056 43.735 1.321 RESID 72 (D): H 7.582 7.582 7.834 -0.252 RESID 73 (T): N 116.553 116.553 112.215 4.338 RESID 73 (T): HA 5.001 5.001 4.945 0.056 RESID 73 (T): C 173.416 173.416 172.988 0.428 RESID 73 (T): CA 60.724 60.724 60.380 0.344 RESID 73 (T): CB 70.966 70.966 71.213 -0.247 RESID 73 (T): H 8.015 8.015 8.244 -0.229 RESID 74 (S): N 117.369 117.369 117.893 -0.524 RESID 74 (S): HA 4.569 4.569 4.636 -0.067 RESID 74 (S): C 172.077 172.077 172.515 -0.438 RESID 74 (S): CA 57.853 57.853 57.469 0.384 RESID 74 (S): CB 65.692 65.692 64.777 0.915 RESID 74 (S): H 8.669 8.669 8.633 0.036 RESID 75 (E): N 124.926 124.926 124.813 0.113 RESID 75 (E): HA 4.028 4.028 4.557 -0.529 RESID 75 (E): C 176.203 176.203 174.887 1.316 RESID 75 (E): CA 55.403 55.403 55.027 0.376 RESID 75 (E): CB 30.490 30.490 31.179 -0.689 RESID 75 (E): H 8.363 8.363 8.355 0.008 RESID 76 (F): N 123.612 123.612 119.591 4.021 RESID 76 (F): H 8.165 8.165 8.177 -0.012 RESID 79 (S): HA 4.231 4.231 4.494 -0.263 RESID 79 (S): C 175.491 175.491 174.886 0.605 RESID 79 (S): CA 59.249 59.249 59.157 0.092 RESID 79 (S): CB 64.551 64.551 64.353 0.198 RESID 80 (G): N 112.788 112.788 109.794 2.994 RESID 80 (G): C 173.159 173.159 173.423 -0.264 RESID 80 (G): CA 45.591 45.591 45.684 -0.093 RESID 80 (G): H 9.057 9.057 7.987 1.070 RESID 81 (N): N 118.191 118.191 118.093 0.098 RESID 81 (N): HA 5.014 5.014 5.722 -0.708 RESID 81 (N): C 174.456 174.456 173.985 0.471 RESID 81 (N): CA 52.749 52.749 52.745 0.004 RESID 81 (N): CB 39.791 39.791 42.286 -2.495 RESID 81 (N): H 7.771 7.771 8.327 -0.556 RESID 82 (W): N 121.855 121.855 117.632 4.223 RESID 82 (W): HA 5.224 5.224 5.273 -0.049 RESID 82 (W): C 175.336 175.336 173.194 2.142 RESID 82 (W): CA 56.205 56.205 56.639 -0.434 RESID 82 (W): CB 32.840 32.840 30.870 1.970 RESID 82 (W): H 9.138 9.138 9.576 -0.438 RESID 83 (R): N 121.329 121.329 116.485 4.844 RESID 83 (R): HA 5.163 5.163 4.932 0.231 RESID 83 (R): C 175.012 175.012 173.953 1.059 RESID 83 (R): CA 55.111 55.111 55.275 -0.164 RESID 83 (R): CB 32.912 32.912 33.462 -0.550 RESID 83 (R): H 9.080 9.080 8.782 0.298 RESID 84 (V): N 128.424 128.424 116.159 12.265 RESID 84 (V): HA 4.746 4.746 4.894 -0.148 RESID 84 (V): C 173.087 173.087 173.702 -0.615 RESID 84 (V): CA 60.910 60.910 60.038 0.872 RESID 84 (V): CB 34.156 34.156 35.157 -1.001 RESID 84 (V): H 9.442 9.442 8.493 0.949 RESID 85 (V): N 126.897 126.897 123.044 3.853 RESID 85 (V): HA 4.742 4.742 4.656 0.086 RESID 85 (V): C 175.225 175.225 174.280 0.945 RESID 85 (V): CA 60.627 60.627 61.200 -0.573 RESID 85 (V): CB 34.130 34.130 34.776 -0.646 RESID 85 (V): H 8.697 8.697 8.592 0.105 RESID 86 (A): N 128.589 128.589 129.747 -1.158 RESID 86 (A): HA 5.353 5.353 5.213 0.140 RESID 86 (A): C 174.893 174.893 175.250 -0.357 RESID 86 (A): CA 50.509 50.509 50.344 0.165 RESID 86 (A): CB 23.493 23.493 22.534 0.959 RESID 86 (A): H 9.346 9.346 8.955 0.391 RESID 87 (D): N 124.072 124.072 125.234 -1.162 RESID 87 (D): HA 5.532 5.532 4.601 0.931 RESID 87 (D): C 176.231 176.231 175.823 0.408 RESID 87 (D): CA 54.220 54.220 55.865 -1.645 RESID 87 (D): CB 42.819 42.819 42.018 0.801 RESID 87 (D): H 8.803 8.803 8.319 0.484 RESID 88 (V): N 111.577 111.577 117.476 -5.899 RESID 88 (V): HA 5.172 5.172 4.772 0.400 RESID 88 (V): C 173.940 173.940 174.087 -0.147 RESID 88 (V): CA 59.203 59.203 60.386 -1.183 RESID 88 (V): CB 34.159 34.159 32.643 1.516 RESID 88 (V): H 7.900 7.900 8.162 -0.262 RESID 89 (Y): N 117.873 117.873 125.915 -8.042 RESID 89 (Y): HA 4.999 4.999 4.920 0.079 RESID 89 (Y): C 176.201 176.201 175.145 1.056 RESID 89 (Y): CA 57.535 57.535 57.507 0.028 RESID 89 (Y): CB 41.235 41.235 41.322 -0.087 RESID 89 (Y): H 8.290 8.290 8.750 -0.460 RESID 90 (K): N 121.674 121.674 122.365 -0.691 RESID 90 (K): HA 4.519 4.519 4.718 -0.199 RESID 90 (K): C 175.988 175.988 174.743 1.245 RESID 90 (K): CA 55.007 55.007 53.739 1.268 RESID 90 (K): CB 34.091 34.091 36.273 -2.182 RESID 90 (K): H 8.923 8.923 8.668 0.255 N HA C CA CB H RESID 23 (A): ----- -0.479 -3.573 -0.821 0.829 ----- RESID 24 (T): -1.597 -0.297 -1.418 1.040 -0.325 0.342 RESID 25 (E): 0.516 -0.755 0.266 -0.801 -0.116 0.134 RESID 26 (L): -0.769 0.023 -0.122 -0.429 0.189 0.017 RESID 27 (T): -1.629 ----- ----- ----- ----- -0.103 RESID 28 (P): ----- -0.132 0.735 0.343 -0.351 ----- RESID 29 (E): -2.864 -0.206 0.908 0.423 -0.563 -0.117 RESID 30 (Q): 0.463 -0.144 0.304 -0.463 0.998 -0.307 RESID 31 (A): -1.614 -0.275 0.516 0.034 -0.328 0.048 RESID 32 (A): -2.594 -0.078 -0.401 -0.385 -0.345 -0.122 RESID 33 (A): -3.275 -0.084 -1.168 -1.122 0.232 -0.435 RESID 34 (L): -0.404 0.087 -0.330 -0.711 3.178 -0.250 RESID 35 (K): -1.146 0.201 ----- -0.734 ----- -0.079 RESID 36 (P): ----- -0.623 -0.175 0.469 1.191 ----- RESID 37 (Y): -3.781 0.146 -1.217 -0.694 -0.392 -0.021 RESID 38 (D): 0.452 -0.151 -0.936 -1.127 0.205 0.013 RESID 39 (R): -0.351 0.331 -0.040 0.281 0.778 0.370 RESID 40 (I): -0.327 0.061 -0.677 -0.910 1.450 0.775 RESID 41 (V): -1.240 -0.052 1.348 0.298 0.299 0.171 RESID 42 (I): 3.353 -0.125 0.208 -0.933 -0.010 0.506 RESID 43 (T): 1.291 0.739 -0.535 -1.567 0.969 0.033 RESID 44 (G): 0.562 ----- 10.772 0.023 ----- -0.321 RESID 45 (R): 1.247 0.083 -0.658 -0.786 -2.938 -0.789 RESID 46 (F): -4.805 ----- ----- ----- ----- -1.139 RESID 47 (N): -4.484 -0.068 0.702 1.461 -1.694 -0.537 RESID 48 (A): -1.768 0.354 1.050 -0.609 1.312 0.539 RESID 49 (I): 1.433 -0.801 -0.244 -0.374 -0.931 0.426 RESID 50 (G): 1.765 ----- 0.886 0.474 ----- -0.054 RESID 51 (D): -2.318 -0.020 -0.181 -0.895 0.397 -0.945 RESID 52 (A): 2.843 -1.610 -1.027 -0.910 -0.767 -0.885 RESID 53 (V): -0.542 -0.409 0.164 0.479 -0.140 0.327 RESID 54 (S): -0.482 0.005 0.604 -0.354 -0.450 -0.172 RESID 55 (A): 0.406 -0.188 1.103 0.441 0.120 -0.215 RESID 56 (V): 0.635 -0.279 -1.347 -1.074 -0.820 -0.391 RESID 57 (S): -0.440 -0.846 -0.317 -0.328 0.311 -0.098 RESID 58 (R): -4.668 -0.019 0.059 -0.199 -0.010 -0.072 RESID 59 (R): 1.689 -0.004 -0.417 -0.522 -1.249 -0.251 RESID 60 (A): -0.291 -0.419 0.230 0.349 -1.862 0.531 RESID 61 (D): 1.170 -0.098 2.251 0.792 -1.488 -0.126 RESID 62 (K): 3.209 -0.204 0.130 0.933 -2.848 0.678 RESID 63 (E): 0.125 -0.054 -1.887 -1.020 -1.089 -0.030 RESID 64 (G): 1.319 ----- 0.361 0.618 ----- -0.075 RESID 65 (A): 0.114 0.010 -0.885 -0.373 0.386 0.401 RESID 66 (A): -4.457 -0.122 1.320 0.300 0.782 0.076 RESID 67 (S): -1.597 0.155 -1.199 -0.711 -0.741 -0.050 RESID 68 (F): -0.105 0.321 -1.800 -1.087 0.606 -0.229 RESID 69 (Y): 1.408 -0.015 1.110 -1.441 1.545 0.197 RESID 70 (V): 1.146 -0.398 -1.434 0.285 -1.157 -0.063 RESID 71 (V): -0.809 -0.448 0.656 -0.020 0.407 0.079 RESID 72 (D): -1.126 -0.167 0.566 1.630 1.321 -0.252 RESID 73 (T): 4.338 0.056 0.428 0.344 -0.247 -0.229 RESID 74 (S): -0.524 -0.067 -0.438 0.384 0.915 0.036 RESID 75 (E): 0.113 -0.529 1.316 0.376 -0.689 0.008 RESID 76 (F): 4.021 ----- ----- ----- ----- -0.012 RESID 79 (S): ----- -0.263 0.605 0.092 0.198 ----- RESID 80 (G): 2.994 ----- -0.264 -0.093 ----- 1.070 RESID 81 (N): 0.098 -0.708 0.471 0.004 -2.495 -0.556 RESID 82 (W): 4.223 -0.049 2.142 -0.434 1.970 -0.438 RESID 83 (R): 4.844 0.231 1.059 -0.164 -0.550 0.298 RESID 84 (V): 12.265 -0.148 -0.615 0.872 -1.001 0.949 RESID 85 (V): 3.853 0.086 0.945 -0.573 -0.646 0.105 RESID 86 (A): -1.158 0.140 -0.357 0.165 0.959 0.391 RESID 87 (D): -1.162 0.931 0.408 -1.645 0.801 0.484 RESID 88 (V): -5.899 0.400 -0.147 -1.183 1.516 -0.262 RESID 89 (Y): -8.042 0.079 1.056 0.028 -0.087 -0.460 RESID 90 (K): -0.691 -0.199 1.245 1.268 -2.182 0.255 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 63 Average Difference: 0.034 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 67 Average Difference: 0.109 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.702 ppm Count: 62 Average Difference: -0.195 +/- 1.705 ppm DATA CS_STAT_INFO CA RMS: 0.759 ppm Count: 63 Average Difference: 0.179 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 58 Average Difference: 0.080 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 63 Average Difference: 0.023 +/- 0.428 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.697 2.017 RESID 22 (A): H 7.847 7.847 7.414 0.433 RESID 23 (A): HA 4.092 4.092 4.532 -0.440 RESID 23 (A): C 173.419 173.419 177.103 -3.684 RESID 23 (A): CA 51.518 51.518 52.149 -0.631 RESID 23 (A): CB 20.627 20.627 20.014 0.613 RESID 24 (T): N 116.995 116.995 119.332 -2.337 RESID 24 (T): HA 4.178 4.178 4.289 -0.111 RESID 24 (T): C 172.092 172.092 173.773 -1.681 RESID 24 (T): CA 62.513 62.513 62.842 -0.329 RESID 24 (T): CB 70.299 70.299 69.794 0.505 RESID 24 (T): H 8.348 8.348 8.406 -0.058 RESID 25 (E): N 128.063 128.063 127.458 0.605 RESID 25 (E): HA 2.971 2.971 3.386 -0.415 RESID 25 (E): C 176.140 176.140 175.914 0.226 RESID 25 (E): CA 55.053 55.053 55.874 -0.821 RESID 25 (E): CB 29.593 29.593 29.735 -0.142 RESID 25 (E): H 8.518 8.518 8.542 -0.024 RESID 26 (L): N 128.014 128.014 128.973 -0.959 RESID 26 (L): HA 4.376 4.376 4.312 0.064 RESID 26 (L): C 177.240 177.240 177.325 -0.085 RESID 26 (L): CA 54.104 54.104 54.649 -0.545 RESID 26 (L): CB 43.233 43.233 42.514 0.719 RESID 26 (L): H 8.487 8.487 8.240 0.247 RESID 27 (T): N 110.909 110.909 113.317 -2.408 RESID 27 (T): H 8.052 8.052 8.255 -0.203 RESID 28 (P): HA 3.707 3.707 3.764 -0.057 RESID 28 (P): C 179.595 179.595 178.781 0.814 RESID 28 (P): CA 65.752 65.752 65.493 0.259 RESID 28 (P): CB 31.407 31.407 31.886 -0.479 RESID 29 (E): N 116.083 116.083 118.217 -2.134 RESID 29 (E): HA 3.829 3.829 4.024 -0.195 RESID 29 (E): C 179.461 179.461 178.575 0.886 RESID 29 (E): CA 59.728 59.728 59.394 0.334 RESID 29 (E): CB 28.787 28.787 29.269 -0.482 RESID 29 (E): H 8.449 8.449 8.661 -0.212 RESID 30 (Q): N 119.269 119.269 118.806 0.463 RESID 30 (Q): HA 3.823 3.823 4.003 -0.180 RESID 30 (Q): C 178.660 178.660 178.384 0.276 RESID 30 (Q): CA 57.808 57.808 58.182 -0.374 RESID 30 (Q): CB 29.581 29.581 28.799 0.782 RESID 30 (Q): H 7.383 7.383 7.345 0.038 RESID 31 (A): N 120.163 120.163 120.007 0.156 RESID 31 (A): HA 3.258 3.258 3.850 -0.592 RESID 31 (A): C 179.172 179.172 178.163 1.009 RESID 31 (A): CA 54.221 54.221 53.518 0.703 RESID 31 (A): CB 17.456 17.456 17.728 -0.272 RESID 31 (A): H 8.037 8.037 7.811 0.226 RESID 32 (A): N 116.614 116.614 120.634 -4.020 RESID 32 (A): HA 3.977 3.977 4.024 -0.047 RESID 32 (A): C 178.159 178.159 179.060 -0.901 RESID 32 (A): CA 53.575 53.575 54.490 -0.915 RESID 32 (A): CB 18.244 18.244 18.679 -0.435 RESID 32 (A): H 7.231 7.231 7.438 -0.207 RESID 33 (A): N 118.162 118.162 119.839 -1.677 RESID 33 (A): HA 4.250 4.250 4.297 -0.047 RESID 33 (A): C 176.862 176.862 177.894 -1.032 RESID 33 (A): CA 52.158 52.158 52.805 -0.647 RESID 33 (A): CB 19.637 19.637 19.311 0.326 RESID 33 (A): H 6.941 6.941 7.632 -0.691 RESID 34 (L): N 119.497 119.497 119.806 -0.309 RESID 34 (L): HA 4.580 4.580 4.507 0.073 RESID 34 (L): C 175.517 175.517 175.337 0.180 RESID 34 (L): CA 53.385 53.385 54.233 -0.848 RESID 34 (L): CB 46.147 46.147 43.329 2.818 RESID 34 (L): H 7.353 7.353 7.571 -0.218 RESID 35 (K): N 120.623 120.623 122.382 -1.759 RESID 35 (K): HA 4.992 4.992 4.782 0.210 RESID 35 (K): CA 52.386 52.386 52.981 -0.595 RESID 35 (K): H 8.474 8.474 8.453 0.021 RESID 36 (P): HA 3.859 3.859 4.318 -0.459 RESID 36 (P): C 176.599 176.599 176.805 -0.206 RESID 36 (P): CA 62.929 62.929 62.433 0.496 RESID 36 (P): CB 32.965 32.965 31.842 1.123 RESID 37 (Y): N 117.338 117.338 117.023 0.315 RESID 37 (Y): HA 4.793 4.793 4.638 0.155 RESID 37 (Y): C 174.043 174.043 175.512 -1.469 RESID 37 (Y): CA 56.537 56.537 58.052 -1.515 RESID 37 (Y): CB 38.868 38.868 39.447 -0.578 RESID 37 (Y): H 8.514 8.514 8.453 0.061 RESID 38 (D): N 118.814 118.814 118.419 0.395 RESID 38 (D): HA 4.435 4.435 4.736 -0.301 RESID 38 (D): C 172.619 172.619 173.865 -1.246 RESID 38 (D): CA 52.407 52.407 53.368 -0.961 RESID 38 (D): CB 43.197 43.197 44.813 -1.616 RESID 38 (D): H 7.146 7.146 6.974 0.172 RESID 39 (R): N 121.789 121.789 120.306 1.483 RESID 39 (R): HA 5.143 5.143 4.625 0.518 RESID 39 (R): C 175.199 175.199 174.934 0.265 RESID 39 (R): CA 55.216 55.216 55.411 -0.195 RESID 39 (R): CB 33.535 33.535 32.554 0.981 RESID 39 (R): H 8.683 8.683 8.360 0.323 RESID 40 (I): N 122.495 122.495 122.587 -0.092 RESID 40 (I): HA 4.536 4.536 4.570 -0.034 RESID 40 (I): C 173.378 173.378 173.612 -0.234 RESID 40 (I): CA 59.241 59.241 59.893 -0.652 RESID 40 (I): CB 41.395 41.395 40.591 0.804 RESID 40 (I): H 9.407 9.407 8.752 0.655 RESID 41 (V): N 121.345 121.345 124.425 -3.080 RESID 41 (V): HA 4.909 4.909 4.965 -0.056 RESID 41 (V): C 175.964 175.964 175.825 0.139 RESID 41 (V): CA 60.780 60.780 60.856 -0.076 RESID 41 (V): CB 34.265 34.265 33.204 1.061 RESID 41 (V): H 8.162 8.162 8.125 0.037 RESID 42 (I): N 127.439 127.439 124.325 3.114 RESID 42 (I): HA 4.607 4.607 4.854 -0.247 RESID 42 (I): C 174.602 174.602 174.260 0.342 RESID 42 (I): CA 59.121 59.121 59.083 0.038 RESID 42 (I): CB 41.225 41.225 41.442 -0.217 RESID 42 (I): H 9.216 9.216 8.788 0.428 RESID 43 (T): N 116.415 116.415 113.016 3.399 RESID 43 (T): HA 5.709 5.709 4.627 1.082 RESID 43 (T): C 174.350 174.350 174.294 0.056 RESID 43 (T): CA 59.016 59.016 60.368 -1.353 RESID 43 (T): CB 71.587 71.587 69.871 1.716 RESID 43 (T): H 8.331 8.331 8.095 0.236 RESID 44 (G): N 108.844 108.844 112.302 -3.458 RESID 44 (G): C 182.523 182.523 171.803 10.720 RESID 44 (G): CA 45.118 45.118 43.212 1.906 RESID 44 (G): H 8.301 8.301 8.374 -0.073 RESID 45 (R): N 120.984 120.984 122.138 -1.154 RESID 45 (R): HA 4.742 4.742 4.734 0.008 RESID 45 (R): C 175.296 175.296 175.987 -0.691 RESID 45 (R): CA 54.732 54.732 54.052 0.680 RESID 45 (R): CB 29.624 29.624 33.913 -4.289 RESID 45 (R): H 7.834 7.834 8.563 -0.729 RESID 46 (F): N 121.772 121.772 124.633 -2.861 RESID 46 (F): H 7.522 7.522 8.626 -1.104 RESID 47 (N): N 118.980 118.980 125.139 -6.159 RESID 47 (N): HA 4.515 4.515 4.740 -0.225 RESID 47 (N): C 174.756 174.756 173.681 1.075 RESID 47 (N): CA 54.988 54.988 53.316 1.671 RESID 47 (N): CB 38.817 38.817 41.363 -2.546 RESID 47 (N): H 7.765 7.765 8.246 -0.481 RESID 48 (A): N 118.980 118.980 122.175 -3.195 RESID 48 (A): HA 4.594 4.594 4.530 0.064 RESID 48 (A): C 177.503 177.503 176.457 1.046 RESID 48 (A): CA 50.742 50.742 52.021 -1.279 RESID 48 (A): CB 22.001 22.001 20.156 1.845 RESID 48 (A): H 7.765 7.765 7.562 0.203 RESID 49 (I): N 122.249 122.249 120.513 1.736 RESID 49 (I): HA 3.288 3.288 4.153 -0.865 RESID 49 (I): C 176.947 176.947 177.004 -0.057 RESID 49 (I): CA 62.863 62.863 63.042 -0.179 RESID 49 (I): CB 37.336 37.336 38.257 -0.921 RESID 49 (I): H 8.755 8.755 8.374 0.381 RESID 50 (G): N 108.009 108.009 106.394 1.615 RESID 50 (G): C 176.605 176.605 176.205 0.400 RESID 50 (G): CA 46.740 46.740 47.008 -0.268 RESID 50 (G): H 8.445 8.445 8.329 0.116 RESID 51 (D): N 119.967 119.967 120.942 -0.975 RESID 51 (D): HA 4.325 4.325 4.276 0.049 RESID 51 (D): C 178.001 178.001 177.432 0.569 RESID 51 (D): CA 56.337 56.337 57.231 -0.894 RESID 51 (D): CB 41.213 41.213 40.738 0.475 RESID 51 (D): H 7.254 7.254 8.102 -0.848 RESID 52 (A): N 124.625 124.625 121.679 2.946 RESID 52 (A): HA 2.278 2.278 4.057 -1.779 RESID 52 (A): C 178.538 178.538 179.545 -1.007 RESID 52 (A): CA 54.040 54.040 54.626 -0.586 RESID 52 (A): CB 17.459 17.459 18.442 -0.983 RESID 52 (A): H 6.887 6.887 7.486 -0.599 RESID 53 (V): N 117.327 117.327 118.492 -1.165 RESID 53 (V): HA 3.091 3.091 3.529 -0.438 RESID 53 (V): C 178.081 178.081 177.928 0.153 RESID 53 (V): CA 67.040 67.040 66.845 0.195 RESID 53 (V): CB 31.204 31.204 31.624 -0.420 RESID 53 (V): H 7.969 7.969 7.934 0.035 RESID 54 (S): N 115.334 115.334 114.575 0.759 RESID 54 (S): HA 4.059 4.059 4.061 -0.002 RESID 54 (S): C 176.539 176.539 176.012 0.527 RESID 54 (S): CA 61.625 61.625 61.408 0.217 RESID 54 (S): CB 62.402 62.402 62.859 -0.457 RESID 54 (S): H 7.768 7.768 7.885 -0.117 RESID 55 (A): N 123.563 123.563 124.907 -1.344 RESID 55 (A): HA 3.973 3.973 4.072 -0.099 RESID 55 (A): C 180.700 180.700 179.586 1.114 RESID 55 (A): CA 55.004 55.004 54.812 0.192 RESID 55 (A): CB 18.336 18.336 18.160 0.176 RESID 55 (A): H 7.195 7.195 7.331 -0.136 RESID 56 (V): N 120.853 120.853 118.875 1.978 RESID 56 (V): HA 3.057 3.057 3.342 -0.285 RESID 56 (V): C 176.088 176.088 177.538 -1.450 RESID 56 (V): CA 65.917 65.917 66.650 -0.733 RESID 56 (V): CB 30.315 30.315 31.281 -0.966 RESID 56 (V): H 7.686 7.686 8.241 -0.555 RESID 57 (S): N 113.822 113.822 114.361 -0.539 RESID 57 (S): HA 3.169 3.169 3.665 -0.496 RESID 57 (S): C 176.321 176.321 176.291 0.030 RESID 57 (S): CA 60.743 60.743 61.546 -0.803 RESID 57 (S): CB 63.101 63.101 62.772 0.329 RESID 57 (S): H 7.738 7.738 7.584 0.154 RESID 58 (R): N 116.993 116.993 122.046 -5.053 RESID 58 (R): HA 4.018 4.018 4.029 -0.011 RESID 58 (R): C 178.921 178.921 178.423 0.498 RESID 58 (R): CA 59.084 59.084 59.265 -0.181 RESID 58 (R): CB 30.055 30.055 29.986 0.069 RESID 58 (R): H 7.576 7.576 7.888 -0.312 RESID 59 (R): N 120.229 120.229 119.338 0.891 RESID 59 (R): HA 4.090 4.090 4.057 0.033 RESID 59 (R): C 177.979 177.979 178.366 -0.387 RESID 59 (R): CA 57.444 57.444 58.419 -0.975 RESID 59 (R): CB 28.379 28.379 29.658 -1.279 RESID 59 (R): H 7.570 7.570 7.860 -0.290 RESID 60 (A): N 121.756 121.756 120.836 0.920 RESID 60 (A): HA 3.671 3.671 4.077 -0.406 RESID 60 (A): C 179.172 179.172 178.836 0.336 RESID 60 (A): CA 55.524 55.524 55.059 0.464 RESID 60 (A): CB 16.703 16.703 18.429 -1.726 RESID 60 (A): H 8.696 8.696 8.082 0.614 RESID 61 (D): N 118.500 118.500 118.432 0.068 RESID 61 (D): HA 4.385 4.385 4.420 -0.035 RESID 61 (D): C 180.565 180.565 178.574 1.991 RESID 61 (D): CA 57.523 57.523 56.900 0.623 RESID 61 (D): CB 39.649 39.649 40.990 -1.341 RESID 61 (D): H 8.137 8.137 7.920 0.217 RESID 62 (K): N 122.101 122.101 119.067 3.034 RESID 62 (K): HA 3.952 3.952 4.102 -0.150 RESID 62 (K): C 178.554 178.554 178.796 -0.242 RESID 62 (K): CA 59.099 59.099 58.546 0.553 RESID 62 (K): CB 29.473 29.473 32.432 -2.959 RESID 62 (K): H 8.024 8.024 7.612 0.412 RESID 63 (E): N 116.090 116.090 115.965 0.125 RESID 63 (E): HA 4.344 4.344 4.521 -0.177 RESID 63 (E): C 176.266 176.266 177.306 -1.040 RESID 63 (E): CA 55.750 55.750 55.555 0.195 RESID 63 (E): CB 29.418 29.418 29.783 -0.365 RESID 63 (E): H 7.834 7.834 7.746 0.088 RESID 64 (G): N 108.817 108.817 107.222 1.595 RESID 64 (G): C 174.442 174.442 173.865 0.577 RESID 64 (G): CA 45.605 45.605 45.423 0.182 RESID 64 (G): H 7.934 7.934 7.576 0.358 RESID 65 (A): N 123.776 123.776 122.942 0.834 RESID 65 (A): HA 4.380 4.380 4.616 -0.236 RESID 65 (A): C 176.492 176.492 177.110 -0.618 RESID 65 (A): CA 52.121 52.121 51.800 0.321 RESID 65 (A): CB 20.247 20.247 19.535 0.712 RESID 65 (A): H 8.271 8.271 7.801 0.470 RESID 66 (A): N 122.824 122.824 127.192 -4.368 RESID 66 (A): HA 4.412 4.412 4.284 0.128 RESID 66 (A): C 179.038 179.038 176.953 2.085 RESID 66 (A): CA 53.490 53.490 53.375 0.115 RESID 66 (A): CB 20.555 20.555 19.498 1.057 RESID 66 (A): H 8.464 8.464 8.491 -0.027 RESID 67 (S): N 109.756 109.756 111.959 -2.203 RESID 67 (S): HA 5.646 5.646 5.721 -0.075 RESID 67 (S): C 172.183 172.183 173.288 -1.105 RESID 67 (S): CA 56.725 56.725 57.240 -0.515 RESID 67 (S): CB 66.381 66.381 67.176 -0.795 RESID 67 (S): H 8.034 8.034 8.104 -0.070 RESID 68 (F): N 116.125 116.125 115.880 0.245 RESID 68 (F): HA 6.023 6.023 5.678 0.345 RESID 68 (F): C 171.221 171.221 172.901 -1.680 RESID 68 (F): CA 55.671 55.671 56.752 -1.081 RESID 68 (F): CB 42.915 42.915 42.456 0.459 RESID 68 (F): H 8.534 8.534 8.731 -0.197 RESID 69 (Y): N 120.475 120.475 119.695 0.780 RESID 69 (Y): HA 4.764 4.764 4.781 -0.017 RESID 69 (Y): C 174.446 174.446 173.525 0.921 RESID 69 (Y): CA 57.026 57.026 58.042 -1.016 RESID 69 (Y): CB 43.495 43.495 41.744 1.751 RESID 69 (Y): H 9.297 9.297 9.079 0.218 RESID 70 (V): N 129.114 129.114 128.119 0.995 RESID 70 (V): HA 3.725 3.725 4.059 -0.334 RESID 70 (V): C 174.122 174.122 175.236 -1.114 RESID 70 (V): CA 64.325 64.325 63.579 0.746 RESID 70 (V): CB 30.659 30.659 30.575 0.084 RESID 70 (V): H 8.700 8.700 8.548 0.152 RESID 71 (V): N 126.782 126.782 127.107 -0.325 RESID 71 (V): HA 3.801 3.801 4.264 -0.463 RESID 71 (V): C 176.347 176.347 175.576 0.771 RESID 71 (V): CA 62.922 62.922 62.348 0.574 RESID 71 (V): CB 33.335 33.335 33.359 -0.024 RESID 71 (V): H 8.616 8.616 8.440 0.176 RESID 72 (D): N 117.539 117.539 120.013 -2.474 RESID 72 (D): HA 4.762 4.762 4.910 -0.148 RESID 72 (D): C 174.304 174.304 174.142 0.162 RESID 72 (D): CA 54.801 54.801 53.225 1.576 RESID 72 (D): CB 45.056 45.056 43.286 1.770 RESID 72 (D): H 7.582 7.582 7.999 -0.417 RESID 73 (T): N 116.553 116.553 114.231 2.322 RESID 73 (T): HA 5.001 5.001 5.365 -0.364 RESID 73 (T): C 173.416 173.416 173.626 -0.210 RESID 73 (T): CA 60.724 60.724 60.480 0.244 RESID 73 (T): CB 70.966 70.966 72.073 -1.107 RESID 73 (T): H 8.015 8.015 8.299 -0.284 RESID 74 (S): N 117.369 117.369 118.686 -1.317 RESID 74 (S): HA 4.569 4.569 4.699 -0.130 RESID 74 (S): C 172.077 172.077 173.509 -1.432 RESID 74 (S): CA 57.853 57.853 58.092 -0.239 RESID 74 (S): CB 65.692 65.692 64.436 1.256 RESID 74 (S): H 8.669 8.669 8.783 -0.114 RESID 75 (E): N 124.926 124.926 127.271 -2.345 RESID 75 (E): HA 4.028 4.028 4.241 -0.213 RESID 75 (E): C 176.203 176.203 176.368 -0.165 RESID 75 (E): CA 55.403 55.403 56.534 -1.131 RESID 75 (E): CB 30.490 30.490 29.105 1.385 RESID 75 (E): H 8.363 8.363 8.525 -0.162 RESID 76 (F): N 123.612 123.612 115.016 8.596 RESID 76 (F): H 8.165 8.165 8.397 -0.232 RESID 79 (S): HA 4.231 4.231 4.494 -0.263 RESID 79 (S): C 175.491 175.491 175.561 -0.070 RESID 79 (S): CA 59.249 59.249 60.516 -1.267 RESID 79 (S): CB 64.551 64.551 62.078 2.473 RESID 80 (G): N 112.788 112.788 114.338 -1.550 RESID 80 (G): C 173.159 173.159 173.505 -0.346 RESID 80 (G): CA 45.591 45.591 45.318 0.273 RESID 80 (G): H 9.057 9.057 9.006 0.051 RESID 81 (N): N 118.191 118.191 117.898 0.293 RESID 81 (N): HA 5.014 5.014 5.802 -0.788 RESID 81 (N): C 174.456 174.456 173.238 1.218 RESID 81 (N): CA 52.749 52.749 52.510 0.239 RESID 81 (N): CB 39.791 39.791 42.299 -2.508 RESID 81 (N): H 7.771 7.771 7.997 -0.226 RESID 82 (W): N 121.855 121.855 118.080 3.775 RESID 82 (W): HA 5.224 5.224 5.245 -0.021 RESID 82 (W): C 175.336 175.336 174.430 0.906 RESID 82 (W): CA 56.205 56.205 54.761 1.444 RESID 82 (W): CB 32.840 32.840 30.886 1.954 RESID 82 (W): H 9.138 9.138 9.082 0.056 RESID 83 (R): N 121.329 121.329 126.501 -5.172 RESID 83 (R): HA 5.163 5.163 4.364 0.799 RESID 83 (R): C 175.012 175.012 174.504 0.508 RESID 83 (R): CA 55.111 55.111 55.922 -0.811 RESID 83 (R): CB 32.912 32.912 30.252 2.660 RESID 83 (R): H 9.080 9.080 8.741 0.339 RESID 84 (V): N 128.424 128.424 127.672 0.752 RESID 84 (V): HA 4.746 4.746 4.186 0.560 RESID 84 (V): C 173.087 173.087 174.409 -1.322 RESID 84 (V): CA 60.910 60.910 61.559 -0.648 RESID 84 (V): CB 34.156 34.156 33.379 0.777 RESID 84 (V): H 9.442 9.442 8.403 1.039 RESID 85 (V): N 126.897 126.897 126.245 0.652 RESID 85 (V): HA 4.742 4.742 4.778 -0.036 RESID 85 (V): C 175.225 175.225 174.071 1.154 RESID 85 (V): CA 60.627 60.627 60.483 0.144 RESID 85 (V): CB 34.130 34.130 33.716 0.414 RESID 85 (V): H 8.697 8.697 8.784 -0.087 RESID 86 (A): N 128.589 128.589 129.868 -1.279 RESID 86 (A): HA 5.353 5.353 5.042 0.311 RESID 86 (A): C 174.893 174.893 175.455 -0.562 RESID 86 (A): CA 50.509 50.509 50.703 -0.194 RESID 86 (A): CB 23.493 23.493 22.621 0.872 RESID 86 (A): H 9.346 9.346 9.141 0.205 RESID 87 (D): N 124.072 124.072 125.061 -0.989 RESID 87 (D): HA 5.532 5.532 4.730 0.802 RESID 87 (D): C 176.231 176.231 176.027 0.204 RESID 87 (D): CA 54.220 54.220 55.733 -1.513 RESID 87 (D): CB 42.819 42.819 42.371 0.448 RESID 87 (D): H 8.803 8.803 8.470 0.333 RESID 88 (V): N 111.577 111.577 113.679 -2.102 RESID 88 (V): HA 5.172 5.172 4.832 0.340 RESID 88 (V): C 173.940 173.940 174.119 -0.179 RESID 88 (V): CA 59.203 59.203 60.293 -1.090 RESID 88 (V): CB 34.159 34.159 33.959 0.200 RESID 88 (V): H 7.900 7.900 8.019 -0.119 RESID 89 (Y): N 117.873 117.873 125.206 -7.333 RESID 89 (Y): HA 4.999 4.999 5.067 -0.068 RESID 89 (Y): C 176.201 176.201 175.644 0.557 RESID 89 (Y): CA 57.535 57.535 57.074 0.461 RESID 89 (Y): CB 41.235 41.235 41.638 -0.403 RESID 89 (Y): H 8.290 8.290 8.910 -0.620 RESID 90 (K): N 121.674 121.674 122.420 -0.746 RESID 90 (K): HA 4.519 4.519 4.401 0.118 RESID 90 (K): C 175.988 175.988 175.753 0.235 RESID 90 (K): CA 55.007 55.007 55.147 -0.140 RESID 90 (K): CB 34.091 34.091 33.317 0.774 RESID 90 (K): H 8.923 8.923 8.736 0.187 N HA C CA CB H RESID 23 (A): ----- -0.440 -3.684 -0.631 0.613 ----- RESID 24 (T): -2.337 -0.111 -1.681 -0.329 0.505 -0.058 RESID 25 (E): 0.605 -0.415 0.226 -0.821 -0.142 -0.024 RESID 26 (L): -0.959 0.064 -0.085 -0.545 0.719 0.247 RESID 27 (T): -2.408 ----- ----- ----- ----- -0.203 RESID 28 (P): ----- -0.057 0.814 0.259 -0.479 ----- RESID 29 (E): -2.134 -0.195 0.886 0.334 -0.482 -0.212 RESID 30 (Q): 0.463 -0.180 0.276 -0.374 0.782 0.038 RESID 31 (A): 0.156 -0.592 1.009 0.703 -0.272 0.226 RESID 32 (A): -4.020 -0.047 -0.901 -0.915 -0.435 -0.207 RESID 33 (A): -1.677 -0.047 -1.032 -0.647 0.326 -0.691 RESID 34 (L): -0.309 0.073 0.180 -0.848 2.818 -0.218 RESID 35 (K): -1.759 0.210 ----- -0.595 ----- 0.021 RESID 36 (P): ----- -0.459 -0.206 0.496 1.123 ----- RESID 37 (Y): 0.315 0.155 -1.469 -1.515 -0.578 0.061 RESID 38 (D): 0.395 -0.301 -1.246 -0.961 -1.616 0.172 RESID 39 (R): 1.483 0.518 0.265 -0.195 0.981 0.323 RESID 40 (I): -0.092 -0.034 -0.234 -0.652 0.804 0.655 RESID 41 (V): -3.080 -0.056 0.139 -0.076 1.061 0.037 RESID 42 (I): 3.114 -0.247 0.342 0.038 -0.217 0.428 RESID 43 (T): 3.399 1.082 0.056 -1.353 1.716 0.236 RESID 44 (G): -3.458 ----- 10.720 1.906 ----- -0.073 RESID 45 (R): -1.154 0.008 -0.691 0.680 -4.289 -0.729 RESID 46 (F): -2.861 ----- ----- ----- ----- -1.104 RESID 47 (N): -6.159 -0.225 1.075 1.671 -2.546 -0.481 RESID 48 (A): -3.195 0.064 1.046 -1.279 1.845 0.203 RESID 49 (I): 1.736 -0.865 -0.057 -0.179 -0.921 0.381 RESID 50 (G): 1.615 ----- 0.400 -0.268 ----- 0.116 RESID 51 (D): -0.975 0.049 0.569 -0.894 0.475 -0.848 RESID 52 (A): 2.946 -1.779 -1.007 -0.586 -0.983 -0.599 RESID 53 (V): -1.165 -0.438 0.153 0.195 -0.420 0.035 RESID 54 (S): 0.759 -0.002 0.527 0.217 -0.457 -0.117 RESID 55 (A): -1.344 -0.099 1.114 0.192 0.176 -0.136 RESID 56 (V): 1.978 -0.285 -1.450 -0.733 -0.966 -0.555 RESID 57 (S): -0.539 -0.496 0.030 -0.803 0.329 0.154 RESID 58 (R): -5.053 -0.011 0.498 -0.181 0.069 -0.312 RESID 59 (R): 0.891 0.033 -0.387 -0.975 -1.279 -0.290 RESID 60 (A): 0.920 -0.406 0.336 0.464 -1.726 0.614 RESID 61 (D): 0.068 -0.035 1.991 0.623 -1.341 0.217 RESID 62 (K): 3.034 -0.150 -0.242 0.553 -2.959 0.412 RESID 63 (E): 0.125 -0.177 -1.040 0.195 -0.365 0.088 RESID 64 (G): 1.595 ----- 0.577 0.182 ----- 0.358 RESID 65 (A): 0.834 -0.236 -0.618 0.321 0.712 0.470 RESID 66 (A): -4.368 0.128 2.085 0.115 1.057 -0.027 RESID 67 (S): -2.203 -0.075 -1.105 -0.515 -0.795 -0.070 RESID 68 (F): 0.245 0.345 -1.680 -1.081 0.459 -0.197 RESID 69 (Y): 0.780 -0.017 0.921 -1.016 1.751 0.218 RESID 70 (V): 0.995 -0.334 -1.114 0.746 0.084 0.152 RESID 71 (V): -0.325 -0.463 0.771 0.574 -0.024 0.176 RESID 72 (D): -2.474 -0.148 0.162 1.576 1.770 -0.417 RESID 73 (T): 2.322 -0.364 -0.210 0.244 -1.107 -0.284 RESID 74 (S): -1.317 -0.130 -1.432 -0.239 1.256 -0.114 RESID 75 (E): -2.345 -0.213 -0.165 -1.131 1.385 -0.162 RESID 76 (F): 8.596 ----- ----- ----- ----- -0.232 RESID 79 (S): ----- -0.263 -0.070 -1.267 2.473 ----- RESID 80 (G): -1.550 ----- -0.346 0.273 ----- 0.051 RESID 81 (N): 0.293 -0.788 1.218 0.239 -2.508 -0.226 RESID 82 (W): 3.775 -0.021 0.906 1.444 1.954 0.056 RESID 83 (R): -5.172 0.799 0.508 -0.811 2.660 0.339 RESID 84 (V): 0.752 0.560 -1.322 -0.648 0.777 1.039 RESID 85 (V): 0.652 -0.036 1.154 0.144 0.414 -0.087 RESID 86 (A): -1.279 0.311 -0.562 -0.194 0.872 0.205 RESID 87 (D): -0.989 0.802 0.204 -1.513 0.448 0.333 RESID 88 (V): -2.102 0.340 -0.179 -1.090 0.200 -0.119 RESID 89 (Y): -7.333 -0.068 0.557 0.461 -0.403 -0.620 RESID 90 (K): -0.746 0.118 0.235 -0.140 0.774 0.187 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 63 Average Difference: 0.477 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 67 Average Difference: 0.075 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.674 ppm Count: 62 Average Difference: -0.125 +/- 1.683 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 63 Average Difference: 0.177 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 58 Average Difference: -0.105 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 63 Average Difference: 0.012 +/- 0.378 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 124.516 1.198 RESID 22 (A): H 7.847 7.847 8.307 -0.460 RESID 23 (A): HA 4.092 4.092 4.518 -0.426 RESID 23 (A): C 173.419 173.419 177.677 -4.258 RESID 23 (A): CA 51.518 51.518 52.419 -0.901 RESID 23 (A): CB 20.627 20.627 18.241 2.386 RESID 24 (T): N 116.995 116.995 120.754 -3.759 RESID 24 (T): HA 4.178 4.178 4.355 -0.177 RESID 24 (T): C 172.092 172.092 173.887 -1.795 RESID 24 (T): CA 62.513 62.513 62.751 -0.238 RESID 24 (T): CB 70.299 70.299 69.973 0.326 RESID 24 (T): H 8.348 8.348 8.251 0.097 RESID 25 (E): N 128.063 128.063 125.056 3.007 RESID 25 (E): HA 2.971 2.971 3.077 -0.106 RESID 25 (E): C 176.140 176.140 175.499 0.641 RESID 25 (E): CA 55.053 55.053 56.251 -1.198 RESID 25 (E): CB 29.593 29.593 30.245 -0.652 RESID 25 (E): H 8.518 8.518 8.492 0.026 RESID 26 (L): N 128.014 128.014 127.005 1.009 RESID 26 (L): HA 4.376 4.376 4.565 -0.189 RESID 26 (L): C 177.240 177.240 176.197 1.043 RESID 26 (L): CA 54.104 54.104 53.246 0.858 RESID 26 (L): CB 43.233 43.233 44.038 -0.805 RESID 26 (L): H 8.487 8.487 7.980 0.507 RESID 27 (T): N 110.909 110.909 112.761 -1.852 RESID 27 (T): H 8.052 8.052 8.329 -0.277 RESID 28 (P): HA 3.707 3.707 3.712 -0.005 RESID 28 (P): C 179.595 179.595 178.669 0.926 RESID 28 (P): CA 65.752 65.752 65.507 0.245 RESID 28 (P): CB 31.407 31.407 31.767 -0.360 RESID 29 (E): N 116.083 116.083 118.495 -2.412 RESID 29 (E): HA 3.829 3.829 3.984 -0.155 RESID 29 (E): C 179.461 179.461 178.534 0.927 RESID 29 (E): CA 59.728 59.728 59.348 0.380 RESID 29 (E): CB 28.787 28.787 29.184 -0.397 RESID 29 (E): H 8.449 8.449 8.321 0.128 RESID 30 (Q): N 119.269 119.269 117.938 1.331 RESID 30 (Q): HA 3.823 3.823 3.983 -0.160 RESID 30 (Q): C 178.660 178.660 178.427 0.233 RESID 30 (Q): CA 57.808 57.808 57.888 -0.080 RESID 30 (Q): CB 29.581 29.581 28.255 1.326 RESID 30 (Q): H 7.383 7.383 7.462 -0.079 RESID 31 (A): N 120.163 120.163 120.772 -0.609 RESID 31 (A): HA 3.258 3.258 3.736 -0.478 RESID 31 (A): C 179.172 179.172 179.305 -0.133 RESID 31 (A): CA 54.221 54.221 53.969 0.252 RESID 31 (A): CB 17.456 17.456 17.677 -0.221 RESID 31 (A): H 8.037 8.037 7.942 0.095 RESID 32 (A): N 116.614 116.614 120.572 -3.958 RESID 32 (A): HA 3.977 3.977 4.082 -0.105 RESID 32 (A): C 178.159 178.159 178.873 -0.714 RESID 32 (A): CA 53.575 53.575 54.178 -0.603 RESID 32 (A): CB 18.244 18.244 18.735 -0.491 RESID 32 (A): H 7.231 7.231 7.580 -0.349 RESID 33 (A): N 118.162 118.162 120.484 -2.322 RESID 33 (A): HA 4.250 4.250 4.172 0.078 RESID 33 (A): C 176.862 176.862 177.513 -0.651 RESID 33 (A): CA 52.158 52.158 53.509 -1.351 RESID 33 (A): CB 19.637 19.637 19.340 0.297 RESID 33 (A): H 6.941 6.941 7.749 -0.808 RESID 34 (L): N 119.497 119.497 117.191 2.306 RESID 34 (L): HA 4.580 4.580 4.618 -0.038 RESID 34 (L): C 175.517 175.517 175.324 0.193 RESID 34 (L): CA 53.385 53.385 53.300 0.084 RESID 34 (L): CB 46.147 46.147 44.099 2.048 RESID 34 (L): H 7.353 7.353 7.073 0.280 RESID 35 (K): N 120.623 120.623 120.374 0.249 RESID 35 (K): HA 4.992 4.992 4.803 0.189 RESID 35 (K): CA 52.386 52.386 52.745 -0.358 RESID 35 (K): H 8.474 8.474 8.588 -0.114 RESID 36 (P): HA 3.859 3.859 4.036 -0.177 RESID 36 (P): C 176.599 176.599 176.355 0.244 RESID 36 (P): CA 62.929 62.929 62.316 0.613 RESID 36 (P): CB 32.965 32.965 31.302 1.663 RESID 37 (Y): N 117.338 117.338 122.593 -5.255 RESID 37 (Y): HA 4.793 4.793 4.419 0.374 RESID 37 (Y): C 174.043 174.043 175.361 -1.318 RESID 37 (Y): CA 56.537 56.537 58.318 -1.781 RESID 37 (Y): CB 38.868 38.868 38.928 -0.060 RESID 37 (Y): H 8.514 8.514 8.204 0.310 RESID 38 (D): N 118.814 118.814 117.888 0.926 RESID 38 (D): HA 4.435 4.435 4.658 -0.223 RESID 38 (D): C 172.619 172.619 173.776 -1.157 RESID 38 (D): CA 52.407 52.407 52.921 -0.514 RESID 38 (D): CB 43.197 43.197 43.250 -0.053 RESID 38 (D): H 7.146 7.146 6.985 0.161 RESID 39 (R): N 121.789 121.789 121.184 0.605 RESID 39 (R): HA 5.143 5.143 4.548 0.595 RESID 39 (R): C 175.199 175.199 174.962 0.237 RESID 39 (R): CA 55.216 55.216 55.428 -0.212 RESID 39 (R): CB 33.535 33.535 32.773 0.762 RESID 39 (R): H 8.683 8.683 8.274 0.409 RESID 40 (I): N 122.495 122.495 124.124 -1.629 RESID 40 (I): HA 4.536 4.536 4.574 -0.038 RESID 40 (I): C 173.378 173.378 174.176 -0.798 RESID 40 (I): CA 59.241 59.241 60.241 -1.000 RESID 40 (I): CB 41.395 41.395 39.783 1.612 RESID 40 (I): H 9.407 9.407 8.826 0.581 RESID 41 (V): N 121.345 121.345 126.058 -4.713 RESID 41 (V): HA 4.909 4.909 5.148 -0.239 RESID 41 (V): C 175.964 175.964 175.873 0.091 RESID 41 (V): CA 60.780 60.780 60.801 -0.021 RESID 41 (V): CB 34.265 34.265 33.945 0.320 RESID 41 (V): H 8.162 8.162 8.269 -0.107 RESID 42 (I): N 127.439 127.439 123.448 3.991 RESID 42 (I): HA 4.607 4.607 4.808 -0.201 RESID 42 (I): C 174.602 174.602 174.601 0.001 RESID 42 (I): CA 59.121 59.121 59.239 -0.118 RESID 42 (I): CB 41.225 41.225 42.197 -0.972 RESID 42 (I): H 9.216 9.216 8.477 0.739 RESID 43 (T): N 116.415 116.415 114.815 1.600 RESID 43 (T): HA 5.709 5.709 4.523 1.186 RESID 43 (T): C 174.350 174.350 174.919 -0.569 RESID 43 (T): CA 59.016 59.016 60.652 -1.636 RESID 43 (T): CB 71.587 71.587 69.615 1.972 RESID 43 (T): H 8.331 8.331 8.173 0.158 RESID 44 (G): N 108.844 108.844 111.230 -2.386 RESID 44 (G): C 182.523 182.523 172.573 9.950 RESID 44 (G): CA 45.118 45.118 43.144 1.974 RESID 44 (G): H 8.301 8.301 7.898 0.403 RESID 45 (R): N 120.984 120.984 117.537 3.447 RESID 45 (R): HA 4.742 4.742 4.630 0.112 RESID 45 (R): C 175.296 175.296 175.137 0.159 RESID 45 (R): CA 54.732 54.732 55.293 -0.561 RESID 45 (R): CB 29.624 29.624 34.318 -4.694 RESID 45 (R): H 7.834 7.834 8.154 -0.320 RESID 46 (F): N 121.772 121.772 125.260 -3.488 RESID 46 (F): H 7.522 7.522 8.680 -1.158 RESID 47 (N): N 118.980 118.980 124.345 -5.365 RESID 47 (N): HA 4.515 4.515 4.826 -0.311 RESID 47 (N): C 174.756 174.756 173.792 0.964 RESID 47 (N): CA 54.988 54.988 53.081 1.907 RESID 47 (N): CB 38.817 38.817 40.508 -1.690 RESID 47 (N): H 7.765 7.765 8.392 -0.627 RESID 48 (A): N 118.980 118.980 121.952 -2.972 RESID 48 (A): HA 4.594 4.594 4.550 0.044 RESID 48 (A): C 177.503 177.503 176.507 0.996 RESID 48 (A): CA 50.742 50.742 52.020 -1.278 RESID 48 (A): CB 22.001 22.001 20.224 1.777 RESID 48 (A): H 7.765 7.765 7.758 0.007 RESID 49 (I): N 122.249 122.249 122.186 0.063 RESID 49 (I): HA 3.288 3.288 4.099 -0.811 RESID 49 (I): C 176.947 176.947 177.234 -0.287 RESID 49 (I): CA 62.863 62.863 63.176 -0.313 RESID 49 (I): CB 37.336 37.336 38.143 -0.807 RESID 49 (I): H 8.755 8.755 8.572 0.183 RESID 50 (G): N 108.009 108.009 104.783 3.226 RESID 50 (G): C 176.605 176.605 175.753 0.852 RESID 50 (G): CA 46.740 46.740 46.263 0.477 RESID 50 (G): H 8.445 8.445 8.586 -0.141 RESID 51 (D): N 119.967 119.967 122.094 -2.127 RESID 51 (D): HA 4.325 4.325 4.406 -0.081 RESID 51 (D): C 178.001 178.001 177.661 0.340 RESID 51 (D): CA 56.337 56.337 57.182 -0.845 RESID 51 (D): CB 41.213 41.213 40.834 0.379 RESID 51 (D): H 7.254 7.254 7.449 -0.195 RESID 52 (A): N 124.625 124.625 121.303 3.322 RESID 52 (A): HA 2.278 2.278 3.871 -1.593 RESID 52 (A): C 178.538 178.538 179.483 -0.945 RESID 52 (A): CA 54.040 54.040 54.910 -0.870 RESID 52 (A): CB 17.459 17.459 18.265 -0.806 RESID 52 (A): H 6.887 6.887 7.503 -0.616 RESID 53 (V): N 117.327 117.327 118.000 -0.673 RESID 53 (V): HA 3.091 3.091 3.556 -0.465 RESID 53 (V): C 178.081 178.081 177.909 0.172 RESID 53 (V): CA 67.040 67.040 66.380 0.660 RESID 53 (V): CB 31.204 31.204 31.398 -0.194 RESID 53 (V): H 7.969 7.969 7.624 0.345 RESID 54 (S): N 115.334 115.334 116.079 -0.745 RESID 54 (S): HA 4.059 4.059 4.240 -0.181 RESID 54 (S): C 176.539 176.539 176.124 0.415 RESID 54 (S): CA 61.625 61.625 61.500 0.125 RESID 54 (S): CB 62.402 62.402 62.897 -0.495 RESID 54 (S): H 7.768 7.768 7.947 -0.179 RESID 55 (A): N 123.563 123.563 123.859 -0.296 RESID 55 (A): HA 3.973 3.973 4.161 -0.188 RESID 55 (A): C 180.700 180.700 179.918 0.782 RESID 55 (A): CA 55.004 55.004 54.564 0.440 RESID 55 (A): CB 18.336 18.336 18.291 0.045 RESID 55 (A): H 7.195 7.195 7.629 -0.434 RESID 56 (V): N 120.853 120.853 119.723 1.130 RESID 56 (V): HA 3.057 3.057 3.400 -0.343 RESID 56 (V): C 176.088 176.088 177.260 -1.172 RESID 56 (V): CA 65.917 65.917 66.306 -0.389 RESID 56 (V): CB 30.315 30.315 31.540 -1.225 RESID 56 (V): H 7.686 7.686 7.861 -0.175 RESID 57 (S): N 113.822 113.822 115.554 -1.732 RESID 57 (S): HA 3.169 3.169 3.443 -0.274 RESID 57 (S): C 176.321 176.321 176.767 -0.446 RESID 57 (S): CA 60.743 60.743 61.699 -0.956 RESID 57 (S): CB 63.101 63.101 62.676 0.425 RESID 57 (S): H 7.738 7.738 7.983 -0.245 RESID 58 (R): N 116.993 116.993 120.390 -3.397 RESID 58 (R): HA 4.018 4.018 4.260 -0.242 RESID 58 (R): C 178.921 178.921 178.791 0.130 RESID 58 (R): CA 59.084 59.084 57.717 1.367 RESID 58 (R): CB 30.055 30.055 29.616 0.439 RESID 58 (R): H 7.576 7.576 7.824 -0.248 RESID 59 (R): N 120.229 120.229 119.935 0.294 RESID 59 (R): HA 4.090 4.090 4.079 0.011 RESID 59 (R): C 177.979 177.979 178.338 -0.359 RESID 59 (R): CA 57.444 57.444 58.238 -0.794 RESID 59 (R): CB 28.379 28.379 29.613 -1.234 RESID 59 (R): H 7.570 7.570 7.504 0.066 RESID 60 (A): N 121.756 121.756 121.777 -0.021 RESID 60 (A): HA 3.671 3.671 4.055 -0.384 RESID 60 (A): C 179.172 179.172 178.894 0.278 RESID 60 (A): CA 55.524 55.524 55.308 0.216 RESID 60 (A): CB 16.703 16.703 18.424 -1.721 RESID 60 (A): H 8.696 8.696 8.313 0.383 RESID 61 (D): N 118.500 118.500 117.738 0.762 RESID 61 (D): HA 4.385 4.385 4.490 -0.105 RESID 61 (D): C 180.565 180.565 178.526 2.039 RESID 61 (D): CA 57.523 57.523 56.622 0.901 RESID 61 (D): CB 39.649 39.649 40.991 -1.342 RESID 61 (D): H 8.137 8.137 8.161 -0.024 RESID 62 (K): N 122.101 122.101 118.003 4.098 RESID 62 (K): HA 3.952 3.952 4.219 -0.267 RESID 62 (K): C 178.554 178.554 178.611 -0.057 RESID 62 (K): CA 59.099 59.099 57.903 1.196 RESID 62 (K): CB 29.473 29.473 32.439 -2.966 RESID 62 (K): H 8.024 8.024 7.712 0.312 RESID 63 (E): N 116.090 116.090 116.491 -0.401 RESID 63 (E): HA 4.344 4.344 4.342 0.002 RESID 63 (E): C 176.266 176.266 177.709 -1.443 RESID 63 (E): CA 55.750 55.750 56.650 -0.900 RESID 63 (E): CB 29.418 29.418 30.424 -1.006 RESID 63 (E): H 7.834 7.834 8.018 -0.184 RESID 64 (G): N 108.817 108.817 106.587 2.230 RESID 64 (G): C 174.442 174.442 174.202 0.240 RESID 64 (G): CA 45.605 45.605 44.981 0.624 RESID 64 (G): H 7.934 7.934 7.770 0.164 RESID 65 (A): N 123.776 123.776 123.206 0.570 RESID 65 (A): HA 4.380 4.380 4.462 -0.082 RESID 65 (A): C 176.492 176.492 176.980 -0.488 RESID 65 (A): CA 52.121 52.121 52.256 -0.135 RESID 65 (A): CB 20.247 20.247 19.958 0.289 RESID 65 (A): H 8.271 8.271 7.839 0.432 RESID 66 (A): N 122.824 122.824 126.250 -3.426 RESID 66 (A): HA 4.412 4.412 4.340 0.073 RESID 66 (A): C 179.038 179.038 176.931 2.107 RESID 66 (A): CA 53.490 53.490 53.267 0.223 RESID 66 (A): CB 20.555 20.555 19.591 0.964 RESID 66 (A): H 8.464 8.464 8.539 -0.075 RESID 67 (S): N 109.756 109.756 112.224 -2.468 RESID 67 (S): HA 5.646 5.646 5.745 -0.099 RESID 67 (S): C 172.183 172.183 173.196 -1.013 RESID 67 (S): CA 56.725 56.725 57.358 -0.632 RESID 67 (S): CB 66.381 66.381 67.202 -0.821 RESID 67 (S): H 8.034 8.034 8.032 0.002 RESID 68 (F): N 116.125 116.125 115.864 0.261 RESID 68 (F): HA 6.023 6.023 5.513 0.510 RESID 68 (F): C 171.221 171.221 172.734 -1.513 RESID 68 (F): CA 55.671 55.671 56.771 -1.100 RESID 68 (F): CB 42.915 42.915 42.471 0.444 RESID 68 (F): H 8.534 8.534 8.837 -0.303 RESID 69 (Y): N 120.475 120.475 120.123 0.352 RESID 69 (Y): HA 4.764 4.764 4.805 -0.041 RESID 69 (Y): C 174.446 174.446 173.417 1.029 RESID 69 (Y): CA 57.026 57.026 57.437 -0.411 RESID 69 (Y): CB 43.495 43.495 41.992 1.503 RESID 69 (Y): H 9.297 9.297 9.018 0.279 RESID 70 (V): N 129.114 129.114 127.766 1.348 RESID 70 (V): HA 3.725 3.725 4.089 -0.364 RESID 70 (V): C 174.122 174.122 175.062 -0.940 RESID 70 (V): CA 64.325 64.325 62.761 1.564 RESID 70 (V): CB 30.659 30.659 31.023 -0.364 RESID 70 (V): H 8.700 8.700 8.685 0.015 RESID 71 (V): N 126.782 126.782 127.833 -1.051 RESID 71 (V): HA 3.801 3.801 3.732 0.069 RESID 71 (V): C 176.347 176.347 175.668 0.679 RESID 71 (V): CA 62.922 62.922 63.067 -0.145 RESID 71 (V): CB 33.335 33.335 32.669 0.666 RESID 71 (V): H 8.616 8.616 8.148 0.468 RESID 72 (D): N 117.539 117.539 117.487 0.052 RESID 72 (D): HA 4.762 4.762 4.979 -0.217 RESID 72 (D): C 174.304 174.304 173.988 0.316 RESID 72 (D): CA 54.801 54.801 53.856 0.945 RESID 72 (D): CB 45.056 45.056 44.139 0.916 RESID 72 (D): H 7.582 7.582 7.650 -0.068 RESID 73 (T): N 116.553 116.553 114.257 2.296 RESID 73 (T): HA 5.001 5.001 5.273 -0.272 RESID 73 (T): C 173.416 173.416 173.581 -0.165 RESID 73 (T): CA 60.724 60.724 60.568 0.156 RESID 73 (T): CB 70.966 70.966 71.877 -0.911 RESID 73 (T): H 8.015 8.015 8.156 -0.141 RESID 74 (S): N 117.369 117.369 119.490 -2.121 RESID 74 (S): HA 4.569 4.569 4.797 -0.228 RESID 74 (S): C 172.077 172.077 172.809 -0.732 RESID 74 (S): CA 57.853 57.853 57.581 0.272 RESID 74 (S): CB 65.692 65.692 66.093 -0.401 RESID 74 (S): H 8.669 8.669 8.982 -0.313 RESID 75 (E): N 124.926 124.926 124.618 0.308 RESID 75 (E): HA 4.028 4.028 4.526 -0.498 RESID 75 (E): C 176.203 176.203 175.387 0.816 RESID 75 (E): CA 55.403 55.403 55.562 -0.159 RESID 75 (E): CB 30.490 30.490 30.802 -0.312 RESID 75 (E): H 8.363 8.363 8.356 0.007 RESID 76 (F): N 123.612 123.612 118.682 4.930 RESID 76 (F): H 8.165 8.165 8.836 -0.671 RESID 79 (S): HA 4.231 4.231 4.138 0.093 RESID 79 (S): C 175.491 175.491 174.257 1.234 RESID 79 (S): CA 59.249 59.249 59.531 -0.282 RESID 79 (S): CB 64.551 64.551 62.082 2.469 RESID 80 (G): N 112.788 112.788 105.982 6.806 RESID 80 (G): C 173.159 173.159 174.423 -1.264 RESID 80 (G): CA 45.591 45.591 45.673 -0.082 RESID 80 (G): H 9.057 9.057 7.895 1.162 RESID 81 (N): N 118.191 118.191 118.435 -0.244 RESID 81 (N): HA 5.014 5.014 4.996 0.018 RESID 81 (N): C 174.456 174.456 174.323 0.133 RESID 81 (N): CA 52.749 52.749 54.135 -1.386 RESID 81 (N): CB 39.791 39.791 40.146 -0.355 RESID 81 (N): H 7.771 7.771 7.978 -0.207 RESID 82 (W): N 121.855 121.855 118.875 2.980 RESID 82 (W): HA 5.224 5.224 5.400 -0.176 RESID 82 (W): C 175.336 175.336 174.253 1.083 RESID 82 (W): CA 56.205 56.205 55.804 0.401 RESID 82 (W): CB 32.840 32.840 29.766 3.074 RESID 82 (W): H 9.138 9.138 8.225 0.913 RESID 83 (R): N 121.329 121.329 123.390 -2.061 RESID 83 (R): HA 5.163 5.163 4.805 0.358 RESID 83 (R): C 175.012 175.012 175.272 -0.260 RESID 83 (R): CA 55.111 55.111 55.262 -0.151 RESID 83 (R): CB 32.912 32.912 31.142 1.770 RESID 83 (R): H 9.080 9.080 8.772 0.308 RESID 84 (V): N 128.424 128.424 118.361 10.063 RESID 84 (V): HA 4.746 4.746 4.804 -0.058 RESID 84 (V): C 173.087 173.087 174.500 -1.413 RESID 84 (V): CA 60.910 60.910 60.491 0.419 RESID 84 (V): CB 34.156 34.156 33.565 0.591 RESID 84 (V): H 9.442 9.442 8.529 0.913 RESID 85 (V): N 126.897 126.897 127.508 -0.611 RESID 85 (V): HA 4.742 4.742 4.132 0.610 RESID 85 (V): C 175.225 175.225 174.452 0.773 RESID 85 (V): CA 60.627 60.627 61.872 -1.245 RESID 85 (V): CB 34.130 34.130 31.575 2.555 RESID 85 (V): H 8.697 8.697 8.576 0.121 RESID 86 (A): N 128.589 128.589 131.121 -2.532 RESID 86 (A): HA 5.353 5.353 5.230 0.123 RESID 86 (A): C 174.893 174.893 175.400 -0.507 RESID 86 (A): CA 50.509 50.509 50.045 0.464 RESID 86 (A): CB 23.493 23.493 22.074 1.419 RESID 86 (A): H 9.346 9.346 8.948 0.398 RESID 87 (D): N 124.072 124.072 124.358 -0.286 RESID 87 (D): HA 5.532 5.532 4.795 0.737 RESID 87 (D): C 176.231 176.231 175.503 0.728 RESID 87 (D): CA 54.220 54.220 53.243 0.977 RESID 87 (D): CB 42.819 42.819 42.715 0.103 RESID 87 (D): H 8.803 8.803 8.409 0.394 RESID 88 (V): N 111.577 111.577 113.871 -2.294 RESID 88 (V): HA 5.172 5.172 4.833 0.339 RESID 88 (V): C 173.940 173.940 174.077 -0.137 RESID 88 (V): CA 59.203 59.203 60.136 -0.933 RESID 88 (V): CB 34.159 34.159 34.307 -0.148 RESID 88 (V): H 7.900 7.900 8.078 -0.178 RESID 89 (Y): N 117.873 117.873 122.278 -4.405 RESID 89 (Y): HA 4.999 4.999 5.124 -0.125 RESID 89 (Y): C 176.201 176.201 175.667 0.534 RESID 89 (Y): CA 57.535 57.535 56.911 0.624 RESID 89 (Y): CB 41.235 41.235 42.044 -0.809 RESID 89 (Y): H 8.290 8.290 8.827 -0.537 RESID 90 (K): N 121.674 121.674 122.163 -0.489 RESID 90 (K): HA 4.519 4.519 4.609 -0.090 RESID 90 (K): C 175.988 175.988 174.774 1.214 RESID 90 (K): CA 55.007 55.007 54.392 0.615 RESID 90 (K): CB 34.091 34.091 34.700 -0.609 RESID 90 (K): H 8.923 8.923 9.061 -0.138 N HA C CA CB H RESID 23 (A): ----- -0.426 -4.258 -0.901 2.386 ----- RESID 24 (T): -3.759 -0.177 -1.795 -0.238 0.326 0.097 RESID 25 (E): 3.007 -0.106 0.641 -1.198 -0.652 0.026 RESID 26 (L): 1.009 -0.189 1.043 0.858 -0.805 0.507 RESID 27 (T): -1.852 ----- ----- ----- ----- -0.277 RESID 28 (P): ----- -0.005 0.926 0.245 -0.360 ----- RESID 29 (E): -2.412 -0.155 0.927 0.380 -0.397 0.128 RESID 30 (Q): 1.331 -0.160 0.233 -0.080 1.326 -0.079 RESID 31 (A): -0.609 -0.478 -0.133 0.252 -0.221 0.095 RESID 32 (A): -3.958 -0.105 -0.714 -0.603 -0.491 -0.349 RESID 33 (A): -2.322 0.078 -0.651 -1.351 0.297 -0.808 RESID 34 (L): 2.306 -0.038 0.193 0.084 2.048 0.280 RESID 35 (K): 0.249 0.189 ----- -0.358 ----- -0.114 RESID 36 (P): ----- -0.177 0.244 0.613 1.663 ----- RESID 37 (Y): -5.255 0.374 -1.318 -1.781 -0.060 0.310 RESID 38 (D): 0.926 -0.223 -1.157 -0.514 -0.053 0.161 RESID 39 (R): 0.605 0.595 0.237 -0.212 0.762 0.409 RESID 40 (I): -1.629 -0.038 -0.798 -1.000 1.612 0.581 RESID 41 (V): -4.713 -0.239 0.091 -0.021 0.320 -0.107 RESID 42 (I): 3.991 -0.201 0.001 -0.118 -0.972 0.739 RESID 43 (T): 1.600 1.186 -0.569 -1.636 1.972 0.158 RESID 44 (G): -2.386 ----- 9.950 1.974 ----- 0.403 RESID 45 (R): 3.447 0.112 0.159 -0.561 -4.694 -0.320 RESID 46 (F): -3.488 ----- ----- ----- ----- -1.158 RESID 47 (N): -5.365 -0.311 0.964 1.907 -1.690 -0.627 RESID 48 (A): -2.972 0.044 0.996 -1.278 1.777 0.007 RESID 49 (I): 0.063 -0.811 -0.287 -0.313 -0.807 0.183 RESID 50 (G): 3.226 ----- 0.852 0.477 ----- -0.141 RESID 51 (D): -2.127 -0.081 0.340 -0.845 0.379 -0.195 RESID 52 (A): 3.322 -1.593 -0.945 -0.870 -0.806 -0.616 RESID 53 (V): -0.673 -0.465 0.172 0.660 -0.194 0.345 RESID 54 (S): -0.745 -0.181 0.415 0.125 -0.495 -0.179 RESID 55 (A): -0.296 -0.188 0.782 0.440 0.045 -0.434 RESID 56 (V): 1.130 -0.343 -1.172 -0.389 -1.225 -0.175 RESID 57 (S): -1.732 -0.274 -0.446 -0.956 0.425 -0.245 RESID 58 (R): -3.397 -0.242 0.130 1.367 0.439 -0.248 RESID 59 (R): 0.294 0.011 -0.359 -0.794 -1.234 0.066 RESID 60 (A): -0.021 -0.384 0.278 0.216 -1.721 0.383 RESID 61 (D): 0.762 -0.105 2.039 0.901 -1.342 -0.024 RESID 62 (K): 4.098 -0.267 -0.057 1.196 -2.966 0.312 RESID 63 (E): -0.401 0.002 -1.443 -0.900 -1.006 -0.184 RESID 64 (G): 2.230 ----- 0.240 0.624 ----- 0.164 RESID 65 (A): 0.570 -0.082 -0.488 -0.135 0.289 0.432 RESID 66 (A): -3.426 0.073 2.107 0.223 0.964 -0.075 RESID 67 (S): -2.468 -0.099 -1.013 -0.632 -0.821 0.002 RESID 68 (F): 0.261 0.510 -1.513 -1.100 0.444 -0.303 RESID 69 (Y): 0.352 -0.041 1.029 -0.411 1.503 0.279 RESID 70 (V): 1.348 -0.364 -0.940 1.564 -0.364 0.015 RESID 71 (V): -1.051 0.069 0.679 -0.145 0.666 0.468 RESID 72 (D): 0.052 -0.217 0.316 0.945 0.916 -0.068 RESID 73 (T): 2.296 -0.272 -0.165 0.156 -0.911 -0.141 RESID 74 (S): -2.121 -0.228 -0.732 0.272 -0.401 -0.313 RESID 75 (E): 0.308 -0.498 0.816 -0.159 -0.312 0.007 RESID 76 (F): 4.930 ----- ----- ----- ----- -0.671 RESID 79 (S): ----- 0.093 1.234 -0.282 2.469 ----- RESID 80 (G): 6.806 ----- -1.264 -0.082 ----- 1.162 RESID 81 (N): -0.244 0.018 0.133 -1.386 -0.355 -0.207 RESID 82 (W): 2.980 -0.176 1.083 0.401 3.074 0.913 RESID 83 (R): -2.061 0.358 -0.260 -0.151 1.770 0.308 RESID 84 (V): 10.063 -0.058 -1.413 0.419 0.591 0.913 RESID 85 (V): -0.611 0.610 0.773 -1.245 2.555 0.121 RESID 86 (A): -2.532 0.123 -0.507 0.464 1.419 0.398 RESID 87 (D): -0.286 0.737 0.728 0.977 0.103 0.394 RESID 88 (V): -2.294 0.339 -0.137 -0.933 -0.148 -0.178 RESID 89 (Y): -4.405 -0.125 0.534 0.624 -0.809 -0.537 RESID 90 (K): -0.489 -0.090 1.214 0.615 -0.609 -0.138 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 63 Average Difference: 0.117 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 67 Average Difference: 0.065 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.620 ppm Count: 62 Average Difference: -0.128 +/- 1.628 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 63 Average Difference: 0.073 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 58 Average Difference: -0.097 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 63 Average Difference: -0.022 +/- 0.419 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.302 2.412 RESID 22 (A): H 7.847 7.847 8.355 -0.508 RESID 23 (A): HA 4.092 4.092 4.388 -0.296 RESID 23 (A): C 173.419 173.419 177.729 -4.310 RESID 23 (A): CA 51.518 51.518 52.175 -0.657 RESID 23 (A): CB 20.627 20.627 19.866 0.760 RESID 24 (T): N 116.995 116.995 119.305 -2.310 RESID 24 (T): HA 4.178 4.178 4.212 -0.034 RESID 24 (T): C 172.092 172.092 173.679 -1.587 RESID 24 (T): CA 62.513 62.513 63.157 -0.645 RESID 24 (T): CB 70.299 70.299 69.432 0.867 RESID 24 (T): H 8.348 8.348 8.300 0.048 RESID 25 (E): N 128.063 128.063 128.098 -0.035 RESID 25 (E): HA 2.971 2.971 3.133 -0.162 RESID 25 (E): C 176.140 176.140 175.631 0.509 RESID 25 (E): CA 55.053 55.053 56.017 -0.964 RESID 25 (E): CB 29.593 29.593 29.871 -0.278 RESID 25 (E): H 8.518 8.518 8.541 -0.023 RESID 26 (L): N 128.014 128.014 128.264 -0.250 RESID 26 (L): HA 4.376 4.376 4.337 0.039 RESID 26 (L): C 177.240 177.240 177.410 -0.170 RESID 26 (L): CA 54.104 54.104 54.059 0.045 RESID 26 (L): CB 43.233 43.233 43.269 -0.036 RESID 26 (L): H 8.487 8.487 8.153 0.334 RESID 27 (T): N 110.909 110.909 111.699 -0.790 RESID 27 (T): H 8.052 8.052 8.278 -0.226 RESID 28 (P): HA 3.707 3.707 3.510 0.197 RESID 28 (P): C 179.595 179.595 178.052 1.543 RESID 28 (P): CA 65.752 65.752 65.118 0.634 RESID 28 (P): CB 31.407 31.407 31.570 -0.163 RESID 29 (E): N 116.083 116.083 118.009 -1.926 RESID 29 (E): HA 3.829 3.829 4.142 -0.313 RESID 29 (E): C 179.461 179.461 178.938 0.523 RESID 29 (E): CA 59.728 59.728 59.104 0.624 RESID 29 (E): CB 28.787 28.787 28.456 0.332 RESID 29 (E): H 8.449 8.449 8.709 -0.260 RESID 30 (Q): N 119.269 119.269 119.519 -0.250 RESID 30 (Q): HA 3.823 3.823 4.057 -0.234 RESID 30 (Q): C 178.660 178.660 178.214 0.446 RESID 30 (Q): CA 57.808 57.808 58.329 -0.521 RESID 30 (Q): CB 29.581 29.581 28.529 1.052 RESID 30 (Q): H 7.383 7.383 7.554 -0.171 RESID 31 (A): N 120.163 120.163 121.322 -1.159 RESID 31 (A): HA 3.258 3.258 3.753 -0.495 RESID 31 (A): C 179.172 179.172 178.563 0.609 RESID 31 (A): CA 54.221 54.221 54.020 0.201 RESID 31 (A): CB 17.456 17.456 17.762 -0.306 RESID 31 (A): H 8.037 8.037 7.957 0.080 RESID 32 (A): N 116.614 116.614 120.373 -3.759 RESID 32 (A): HA 3.977 3.977 4.039 -0.062 RESID 32 (A): C 178.159 178.159 178.984 -0.825 RESID 32 (A): CA 53.575 53.575 54.348 -0.773 RESID 32 (A): CB 18.244 18.244 18.653 -0.409 RESID 32 (A): H 7.231 7.231 7.308 -0.077 RESID 33 (A): N 118.162 118.162 121.219 -3.057 RESID 33 (A): HA 4.250 4.250 4.196 0.054 RESID 33 (A): C 176.862 176.862 178.309 -1.447 RESID 33 (A): CA 52.158 52.158 53.315 -1.157 RESID 33 (A): CB 19.637 19.637 19.254 0.383 RESID 33 (A): H 6.941 6.941 7.630 -0.689 RESID 34 (L): N 119.497 119.497 119.762 -0.265 RESID 34 (L): HA 4.580 4.580 4.412 0.168 RESID 34 (L): C 175.517 175.517 175.671 -0.154 RESID 34 (L): CA 53.385 53.385 54.099 -0.715 RESID 34 (L): CB 46.147 46.147 42.869 3.278 RESID 34 (L): H 7.353 7.353 7.566 -0.213 RESID 35 (K): N 120.623 120.623 121.716 -1.093 RESID 35 (K): HA 4.992 4.992 4.849 0.143 RESID 35 (K): CA 52.386 52.386 53.021 -0.635 RESID 35 (K): H 8.474 8.474 8.517 -0.043 RESID 36 (P): HA 3.859 3.859 4.402 -0.543 RESID 36 (P): C 176.599 176.599 176.587 0.012 RESID 36 (P): CA 62.929 62.929 62.467 0.462 RESID 36 (P): CB 32.965 32.965 31.818 1.147 RESID 37 (Y): N 117.338 117.338 120.425 -3.087 RESID 37 (Y): HA 4.793 4.793 4.645 0.148 RESID 37 (Y): C 174.043 174.043 175.471 -1.428 RESID 37 (Y): CA 56.537 56.537 57.536 -0.999 RESID 37 (Y): CB 38.868 38.868 39.421 -0.553 RESID 37 (Y): H 8.514 8.514 8.390 0.124 RESID 38 (D): N 118.814 118.814 118.366 0.448 RESID 38 (D): HA 4.435 4.435 4.629 -0.194 RESID 38 (D): C 172.619 172.619 173.646 -1.027 RESID 38 (D): CA 52.407 52.407 53.114 -0.707 RESID 38 (D): CB 43.197 43.197 43.215 -0.018 RESID 38 (D): H 7.146 7.146 6.982 0.164 RESID 39 (R): N 121.789 121.789 121.075 0.714 RESID 39 (R): HA 5.143 5.143 4.668 0.475 RESID 39 (R): C 175.199 175.199 174.976 0.223 RESID 39 (R): CA 55.216 55.216 55.363 -0.147 RESID 39 (R): CB 33.535 33.535 32.914 0.621 RESID 39 (R): H 8.683 8.683 8.258 0.425 RESID 40 (I): N 122.495 122.495 123.607 -1.112 RESID 40 (I): HA 4.536 4.536 4.493 0.043 RESID 40 (I): C 173.378 173.378 173.757 -0.379 RESID 40 (I): CA 59.241 59.241 60.430 -1.189 RESID 40 (I): CB 41.395 41.395 39.230 2.165 RESID 40 (I): H 9.407 9.407 8.580 0.827 RESID 41 (V): N 121.345 121.345 125.480 -4.135 RESID 41 (V): HA 4.909 4.909 4.976 -0.067 RESID 41 (V): C 175.964 175.964 175.781 0.183 RESID 41 (V): CA 60.780 60.780 61.119 -0.339 RESID 41 (V): CB 34.265 34.265 33.481 0.784 RESID 41 (V): H 8.162 8.162 8.206 -0.044 RESID 42 (I): N 127.439 127.439 124.000 3.439 RESID 42 (I): HA 4.607 4.607 4.847 -0.240 RESID 42 (I): C 174.602 174.602 174.353 0.249 RESID 42 (I): CA 59.121 59.121 59.414 -0.293 RESID 42 (I): CB 41.225 41.225 42.043 -0.818 RESID 42 (I): H 9.216 9.216 8.594 0.622 RESID 43 (T): N 116.415 116.415 112.909 3.506 RESID 43 (T): HA 5.709 5.709 4.350 1.359 RESID 43 (T): C 174.350 174.350 174.368 -0.018 RESID 43 (T): CA 59.016 59.016 60.236 -1.220 RESID 43 (T): CB 71.587 71.587 69.357 2.230 RESID 43 (T): H 8.331 8.331 8.158 0.173 RESID 44 (G): N 108.844 108.844 112.777 -3.933 RESID 44 (G): C 182.523 182.523 171.838 10.685 RESID 44 (G): CA 45.118 45.118 43.148 1.970 RESID 44 (G): H 8.301 8.301 8.497 -0.196 RESID 45 (R): N 120.984 120.984 121.336 -0.352 RESID 45 (R): HA 4.742 4.742 4.893 -0.151 RESID 45 (R): C 175.296 175.296 176.496 -1.200 RESID 45 (R): CA 54.732 54.732 54.255 0.477 RESID 45 (R): CB 29.624 29.624 33.777 -4.153 RESID 45 (R): H 7.834 7.834 8.702 -0.868 RESID 46 (F): N 121.772 121.772 125.339 -3.567 RESID 46 (F): H 7.522 7.522 8.822 -1.300 RESID 47 (N): N 118.980 118.980 124.476 -5.496 RESID 47 (N): HA 4.515 4.515 4.753 -0.238 RESID 47 (N): C 174.756 174.756 173.690 1.066 RESID 47 (N): CA 54.988 54.988 53.525 1.463 RESID 47 (N): CB 38.817 38.817 41.505 -2.688 RESID 47 (N): H 7.765 7.765 8.137 -0.372 RESID 48 (A): N 118.980 118.980 121.887 -2.907 RESID 48 (A): HA 4.594 4.594 4.577 0.017 RESID 48 (A): C 177.503 177.503 176.565 0.938 RESID 48 (A): CA 50.742 50.742 51.925 -1.183 RESID 48 (A): CB 22.001 22.001 20.359 1.642 RESID 48 (A): H 7.765 7.765 7.547 0.218 RESID 49 (I): N 122.249 122.249 120.991 1.258 RESID 49 (I): HA 3.288 3.288 4.183 -0.894 RESID 49 (I): C 176.947 176.947 177.241 -0.294 RESID 49 (I): CA 62.863 62.863 63.222 -0.360 RESID 49 (I): CB 37.336 37.336 38.114 -0.778 RESID 49 (I): H 8.755 8.755 8.528 0.227 RESID 50 (G): N 108.009 108.009 105.826 2.183 RESID 50 (G): C 176.605 176.605 176.033 0.572 RESID 50 (G): CA 46.740 46.740 46.736 0.004 RESID 50 (G): H 8.445 8.445 8.328 0.117 RESID 51 (D): N 119.967 119.967 121.688 -1.721 RESID 51 (D): HA 4.325 4.325 4.292 0.033 RESID 51 (D): C 178.001 178.001 177.679 0.322 RESID 51 (D): CA 56.337 56.337 57.335 -0.998 RESID 51 (D): CB 41.213 41.213 40.809 0.404 RESID 51 (D): H 7.254 7.254 7.939 -0.685 RESID 52 (A): N 124.625 124.625 121.422 3.203 RESID 52 (A): HA 2.278 2.278 3.932 -1.654 RESID 52 (A): C 178.538 178.538 179.755 -1.217 RESID 52 (A): CA 54.040 54.040 54.729 -0.689 RESID 52 (A): CB 17.459 17.459 17.947 -0.488 RESID 52 (A): H 6.887 6.887 8.012 -1.125 RESID 53 (V): N 117.327 117.327 117.755 -0.428 RESID 53 (V): HA 3.091 3.091 3.502 -0.411 RESID 53 (V): C 178.081 178.081 177.887 0.194 RESID 53 (V): CA 67.040 67.040 66.609 0.431 RESID 53 (V): CB 31.204 31.204 31.288 -0.083 RESID 53 (V): H 7.969 7.969 7.592 0.377 RESID 54 (S): N 115.334 115.334 115.387 -0.053 RESID 54 (S): HA 4.059 4.059 4.075 -0.016 RESID 54 (S): C 176.539 176.539 176.180 0.359 RESID 54 (S): CA 61.625 61.625 61.432 0.193 RESID 54 (S): CB 62.402 62.402 62.532 -0.130 RESID 54 (S): H 7.768 7.768 7.967 -0.199 RESID 55 (A): N 123.563 123.563 124.209 -0.646 RESID 55 (A): HA 3.973 3.973 4.107 -0.134 RESID 55 (A): C 180.700 180.700 179.685 1.015 RESID 55 (A): CA 55.004 55.004 54.868 0.136 RESID 55 (A): CB 18.336 18.336 18.176 0.160 RESID 55 (A): H 7.195 7.195 7.549 -0.354 RESID 56 (V): N 120.853 120.853 118.809 2.044 RESID 56 (V): HA 3.057 3.057 3.441 -0.384 RESID 56 (V): C 176.088 176.088 177.689 -1.601 RESID 56 (V): CA 65.917 65.917 65.715 0.202 RESID 56 (V): CB 30.315 30.315 30.627 -0.312 RESID 56 (V): H 7.686 7.686 8.107 -0.421 RESID 57 (S): N 113.822 113.822 115.987 -2.165 RESID 57 (S): HA 3.169 3.169 3.930 -0.761 RESID 57 (S): C 176.321 176.321 176.899 -0.578 RESID 57 (S): CA 60.743 60.743 61.822 -1.079 RESID 57 (S): CB 63.101 63.101 62.635 0.467 RESID 57 (S): H 7.738 7.738 8.024 -0.286 RESID 58 (R): N 116.993 116.993 120.015 -3.022 RESID 58 (R): HA 4.018 4.018 4.198 -0.180 RESID 58 (R): C 178.921 178.921 178.642 0.279 RESID 58 (R): CA 59.084 59.084 57.475 1.609 RESID 58 (R): CB 30.055 30.055 29.610 0.445 RESID 58 (R): H 7.576 7.576 7.916 -0.340 RESID 59 (R): N 120.229 120.229 120.379 -0.150 RESID 59 (R): HA 4.090 4.090 4.064 0.026 RESID 59 (R): C 177.979 177.979 178.355 -0.376 RESID 59 (R): CA 57.444 57.444 58.785 -1.341 RESID 59 (R): CB 28.379 28.379 29.830 -1.451 RESID 59 (R): H 7.570 7.570 8.014 -0.444 RESID 60 (A): N 121.756 121.756 121.457 0.299 RESID 60 (A): HA 3.671 3.671 4.016 -0.345 RESID 60 (A): C 179.172 179.172 178.983 0.189 RESID 60 (A): CA 55.524 55.524 55.289 0.235 RESID 60 (A): CB 16.703 16.703 18.354 -1.651 RESID 60 (A): H 8.696 8.696 8.130 0.566 RESID 61 (D): N 118.500 118.500 117.961 0.539 RESID 61 (D): HA 4.385 4.385 4.391 -0.006 RESID 61 (D): C 180.565 180.565 178.426 2.139 RESID 61 (D): CA 57.523 57.523 57.136 0.387 RESID 61 (D): CB 39.649 39.649 41.051 -1.402 RESID 61 (D): H 8.137 8.137 8.069 0.068 RESID 62 (K): N 122.101 122.101 118.167 3.934 RESID 62 (K): HA 3.952 3.952 4.159 -0.207 RESID 62 (K): C 178.554 178.554 178.820 -0.266 RESID 62 (K): CA 59.099 59.099 58.073 1.026 RESID 62 (K): CB 29.473 29.473 32.422 -2.949 RESID 62 (K): H 8.024 8.024 7.495 0.529 RESID 63 (E): N 116.090 116.090 115.824 0.266 RESID 63 (E): HA 4.344 4.344 4.462 -0.118 RESID 63 (E): C 176.266 176.266 177.415 -1.149 RESID 63 (E): CA 55.750 55.750 55.911 -0.161 RESID 63 (E): CB 29.418 29.418 29.972 -0.554 RESID 63 (E): H 7.834 7.834 8.017 -0.183 RESID 64 (G): N 108.817 108.817 106.696 2.121 RESID 64 (G): C 174.442 174.442 174.066 0.376 RESID 64 (G): CA 45.605 45.605 45.145 0.459 RESID 64 (G): H 7.934 7.934 7.635 0.299 RESID 65 (A): N 123.776 123.776 123.625 0.151 RESID 65 (A): HA 4.380 4.380 4.342 0.038 RESID 65 (A): C 176.492 176.492 176.887 -0.395 RESID 65 (A): CA 52.121 52.121 52.454 -0.333 RESID 65 (A): CB 20.247 20.247 19.628 0.619 RESID 65 (A): H 8.271 8.271 7.818 0.453 RESID 66 (A): N 122.824 122.824 126.328 -3.504 RESID 66 (A): HA 4.412 4.412 4.358 0.054 RESID 66 (A): C 179.038 179.038 176.885 2.153 RESID 66 (A): CA 53.490 53.490 53.006 0.484 RESID 66 (A): CB 20.555 20.555 19.481 1.074 RESID 66 (A): H 8.464 8.464 8.504 -0.040 RESID 67 (S): N 109.756 109.756 112.635 -2.879 RESID 67 (S): HA 5.646 5.646 5.672 -0.026 RESID 67 (S): C 172.183 172.183 173.367 -1.184 RESID 67 (S): CA 56.725 56.725 57.425 -0.700 RESID 67 (S): CB 66.381 66.381 67.220 -0.839 RESID 67 (S): H 8.034 8.034 8.088 -0.054 RESID 68 (F): N 116.125 116.125 115.908 0.217 RESID 68 (F): HA 6.023 6.023 5.762 0.261 RESID 68 (F): C 171.221 171.221 172.860 -1.639 RESID 68 (F): CA 55.671 55.671 56.930 -1.259 RESID 68 (F): CB 42.915 42.915 42.342 0.573 RESID 68 (F): H 8.534 8.534 8.938 -0.404 RESID 69 (Y): N 120.475 120.475 119.487 0.988 RESID 69 (Y): HA 4.764 4.764 4.922 -0.158 RESID 69 (Y): C 174.446 174.446 173.505 0.941 RESID 69 (Y): CA 57.026 57.026 58.061 -1.035 RESID 69 (Y): CB 43.495 43.495 42.331 1.164 RESID 69 (Y): H 9.297 9.297 9.004 0.293 RESID 70 (V): N 129.114 129.114 127.468 1.646 RESID 70 (V): HA 3.725 3.725 4.087 -0.362 RESID 70 (V): C 174.122 174.122 176.278 -2.156 RESID 70 (V): CA 64.325 64.325 63.202 1.123 RESID 70 (V): CB 30.659 30.659 30.704 -0.045 RESID 70 (V): H 8.700 8.700 8.553 0.147 RESID 71 (V): N 126.782 126.782 124.556 2.226 RESID 71 (V): HA 3.801 3.801 4.398 -0.597 RESID 71 (V): C 176.347 176.347 175.792 0.555 RESID 71 (V): CA 62.922 62.922 62.316 0.606 RESID 71 (V): CB 33.335 33.335 32.909 0.426 RESID 71 (V): H 8.616 8.616 8.370 0.246 RESID 72 (D): N 117.539 117.539 119.613 -2.074 RESID 72 (D): HA 4.762 4.762 4.985 -0.223 RESID 72 (D): C 174.304 174.304 174.047 0.257 RESID 72 (D): CA 54.801 54.801 54.225 0.576 RESID 72 (D): CB 45.056 45.056 43.778 1.278 RESID 72 (D): H 7.582 7.582 7.805 -0.223 RESID 73 (T): N 116.553 116.553 113.917 2.636 RESID 73 (T): HA 5.001 5.001 5.210 -0.208 RESID 73 (T): C 173.416 173.416 173.460 -0.044 RESID 73 (T): CA 60.724 60.724 60.772 -0.048 RESID 73 (T): CB 70.966 70.966 72.328 -1.362 RESID 73 (T): H 8.015 8.015 8.284 -0.269 RESID 74 (S): N 117.369 117.369 115.729 1.640 RESID 74 (S): HA 4.569 4.569 4.688 -0.119 RESID 74 (S): C 172.077 172.077 172.945 -0.868 RESID 74 (S): CA 57.853 57.853 58.107 -0.254 RESID 74 (S): CB 65.692 65.692 65.082 0.610 RESID 74 (S): H 8.669 8.669 8.760 -0.091 RESID 75 (E): N 124.926 124.926 128.609 -3.683 RESID 75 (E): HA 4.028 4.028 4.640 -0.612 RESID 75 (E): C 176.203 176.203 176.151 0.052 RESID 75 (E): CA 55.403 55.403 56.390 -0.987 RESID 75 (E): CB 30.490 30.490 30.985 -0.495 RESID 75 (E): H 8.363 8.363 8.609 -0.246 RESID 76 (F): N 123.612 123.612 121.905 1.707 RESID 76 (F): H 8.165 8.165 9.087 -0.922 RESID 79 (S): HA 4.231 4.231 4.052 0.179 RESID 79 (S): C 175.491 175.491 174.993 0.498 RESID 79 (S): CA 59.249 59.249 59.816 -0.567 RESID 79 (S): CB 64.551 64.551 62.176 2.375 RESID 80 (G): N 112.788 112.788 113.762 -0.974 RESID 80 (G): C 173.159 173.159 173.293 -0.134 RESID 80 (G): CA 45.591 45.591 45.672 -0.081 RESID 80 (G): H 9.057 9.057 8.327 0.730 RESID 81 (N): N 118.191 118.191 118.252 -0.061 RESID 81 (N): HA 5.014 5.014 5.744 -0.730 RESID 81 (N): C 174.456 174.456 173.699 0.757 RESID 81 (N): CA 52.749 52.749 52.853 -0.104 RESID 81 (N): CB 39.791 39.791 42.218 -2.427 RESID 81 (N): H 7.771 7.771 7.626 0.145 RESID 82 (W): N 121.855 121.855 122.921 -1.066 RESID 82 (W): HA 5.224 5.224 5.580 -0.356 RESID 82 (W): C 175.336 175.336 174.800 0.536 RESID 82 (W): CA 56.205 56.205 54.131 2.074 RESID 82 (W): CB 32.840 32.840 30.728 2.112 RESID 82 (W): H 9.138 9.138 9.434 -0.296 RESID 83 (R): N 121.329 121.329 124.206 -2.877 RESID 83 (R): HA 5.163 5.163 4.750 0.413 RESID 83 (R): C 175.012 175.012 174.969 0.043 RESID 83 (R): CA 55.111 55.111 55.037 0.074 RESID 83 (R): CB 32.912 32.912 31.528 1.384 RESID 83 (R): H 9.080 9.080 8.647 0.433 RESID 84 (V): N 128.424 128.424 116.726 11.698 RESID 84 (V): HA 4.746 4.746 4.856 -0.110 RESID 84 (V): C 173.087 173.087 174.079 -0.992 RESID 84 (V): CA 60.910 60.910 59.889 1.021 RESID 84 (V): CB 34.156 34.156 34.252 -0.096 RESID 84 (V): H 9.442 9.442 8.429 1.013 RESID 85 (V): N 126.897 126.897 126.830 0.067 RESID 85 (V): HA 4.742 4.742 4.450 0.292 RESID 85 (V): C 175.225 175.225 174.433 0.792 RESID 85 (V): CA 60.627 60.627 61.709 -1.082 RESID 85 (V): CB 34.130 34.130 32.661 1.469 RESID 85 (V): H 8.697 8.697 8.363 0.334 RESID 86 (A): N 128.589 128.589 130.343 -1.754 RESID 86 (A): HA 5.353 5.353 5.121 0.232 RESID 86 (A): C 174.893 174.893 175.261 -0.368 RESID 86 (A): CA 50.509 50.509 50.212 0.297 RESID 86 (A): CB 23.493 23.493 22.397 1.096 RESID 86 (A): H 9.346 9.346 9.042 0.304 RESID 87 (D): N 124.072 124.072 124.776 -0.704 RESID 87 (D): HA 5.532 5.532 4.632 0.900 RESID 87 (D): C 176.231 176.231 175.455 0.776 RESID 87 (D): CA 54.220 54.220 55.668 -1.448 RESID 87 (D): CB 42.819 42.819 43.073 -0.254 RESID 87 (D): H 8.803 8.803 8.140 0.663 RESID 88 (V): N 111.577 111.577 117.075 -5.498 RESID 88 (V): HA 5.172 5.172 4.742 0.430 RESID 88 (V): C 173.940 173.940 174.122 -0.182 RESID 88 (V): CA 59.203 59.203 60.235 -1.032 RESID 88 (V): CB 34.159 34.159 33.359 0.800 RESID 88 (V): H 7.900 7.900 8.147 -0.247 RESID 89 (Y): N 117.873 117.873 124.571 -6.698 RESID 89 (Y): HA 4.999 4.999 5.002 -0.003 RESID 89 (Y): C 176.201 176.201 175.845 0.356 RESID 89 (Y): CA 57.535 57.535 56.710 0.825 RESID 89 (Y): CB 41.235 41.235 41.875 -0.640 RESID 89 (Y): H 8.290 8.290 8.756 -0.466 RESID 90 (K): N 121.674 121.674 121.428 0.246 RESID 90 (K): HA 4.519 4.519 4.601 -0.082 RESID 90 (K): C 175.988 175.988 174.944 1.044 RESID 90 (K): CA 55.007 55.007 54.808 0.199 RESID 90 (K): CB 34.091 34.091 33.900 0.191 RESID 90 (K): H 8.923 8.923 9.053 -0.130 N HA C CA CB H RESID 23 (A): ----- -0.296 -4.310 -0.657 0.760 ----- RESID 24 (T): -2.310 -0.034 -1.587 -0.645 0.867 0.048 RESID 25 (E): -0.035 -0.162 0.509 -0.964 -0.278 -0.023 RESID 26 (L): -0.250 0.039 -0.170 0.045 -0.036 0.334 RESID 27 (T): -0.790 ----- ----- ----- ----- -0.226 RESID 28 (P): ----- 0.197 1.543 0.634 -0.163 ----- RESID 29 (E): -1.926 -0.313 0.523 0.624 0.332 -0.260 RESID 30 (Q): -0.250 -0.234 0.446 -0.521 1.052 -0.171 RESID 31 (A): -1.159 -0.495 0.609 0.201 -0.306 0.080 RESID 32 (A): -3.759 -0.062 -0.825 -0.773 -0.409 -0.077 RESID 33 (A): -3.057 0.054 -1.447 -1.157 0.383 -0.689 RESID 34 (L): -0.265 0.168 -0.154 -0.715 3.278 -0.213 RESID 35 (K): -1.093 0.143 ----- -0.635 ----- -0.043 RESID 36 (P): ----- -0.543 0.012 0.462 1.147 ----- RESID 37 (Y): -3.087 0.148 -1.428 -0.999 -0.553 0.124 RESID 38 (D): 0.448 -0.194 -1.027 -0.707 -0.018 0.164 RESID 39 (R): 0.714 0.475 0.223 -0.147 0.621 0.425 RESID 40 (I): -1.112 0.043 -0.379 -1.189 2.165 0.827 RESID 41 (V): -4.135 -0.067 0.183 -0.339 0.784 -0.044 RESID 42 (I): 3.439 -0.240 0.249 -0.293 -0.818 0.622 RESID 43 (T): 3.506 1.359 -0.018 -1.220 2.230 0.173 RESID 44 (G): -3.933 ----- 10.685 1.970 ----- -0.196 RESID 45 (R): -0.352 -0.151 -1.200 0.477 -4.153 -0.868 RESID 46 (F): -3.567 ----- ----- ----- ----- -1.300 RESID 47 (N): -5.496 -0.238 1.066 1.463 -2.688 -0.372 RESID 48 (A): -2.907 0.017 0.938 -1.183 1.642 0.218 RESID 49 (I): 1.258 -0.894 -0.294 -0.360 -0.778 0.227 RESID 50 (G): 2.183 ----- 0.572 0.004 ----- 0.117 RESID 51 (D): -1.721 0.033 0.322 -0.998 0.404 -0.685 RESID 52 (A): 3.203 -1.654 -1.217 -0.689 -0.488 -1.125 RESID 53 (V): -0.428 -0.411 0.194 0.431 -0.083 0.377 RESID 54 (S): -0.053 -0.016 0.359 0.193 -0.130 -0.199 RESID 55 (A): -0.646 -0.134 1.015 0.136 0.160 -0.354 RESID 56 (V): 2.044 -0.384 -1.601 0.202 -0.312 -0.421 RESID 57 (S): -2.165 -0.761 -0.578 -1.079 0.467 -0.286 RESID 58 (R): -3.022 -0.180 0.279 1.609 0.445 -0.340 RESID 59 (R): -0.150 0.026 -0.376 -1.341 -1.451 -0.444 RESID 60 (A): 0.299 -0.345 0.189 0.235 -1.651 0.566 RESID 61 (D): 0.539 -0.006 2.139 0.387 -1.402 0.068 RESID 62 (K): 3.934 -0.207 -0.266 1.026 -2.949 0.529 RESID 63 (E): 0.266 -0.118 -1.149 -0.161 -0.554 -0.183 RESID 64 (G): 2.121 ----- 0.376 0.459 ----- 0.299 RESID 65 (A): 0.151 0.038 -0.395 -0.333 0.619 0.453 RESID 66 (A): -3.504 0.054 2.153 0.484 1.074 -0.040 RESID 67 (S): -2.879 -0.026 -1.184 -0.700 -0.839 -0.054 RESID 68 (F): 0.217 0.261 -1.639 -1.259 0.573 -0.404 RESID 69 (Y): 0.988 -0.158 0.941 -1.035 1.164 0.293 RESID 70 (V): 1.646 -0.362 -2.156 1.123 -0.045 0.147 RESID 71 (V): 2.226 -0.597 0.555 0.606 0.426 0.246 RESID 72 (D): -2.074 -0.223 0.257 0.576 1.278 -0.223 RESID 73 (T): 2.636 -0.208 -0.044 -0.048 -1.362 -0.269 RESID 74 (S): 1.640 -0.119 -0.868 -0.254 0.610 -0.091 RESID 75 (E): -3.683 -0.612 0.052 -0.987 -0.495 -0.246 RESID 76 (F): 1.707 ----- ----- ----- ----- -0.922 RESID 79 (S): ----- 0.179 0.498 -0.567 2.375 ----- RESID 80 (G): -0.974 ----- -0.134 -0.081 ----- 0.730 RESID 81 (N): -0.061 -0.730 0.757 -0.104 -2.427 0.145 RESID 82 (W): -1.066 -0.356 0.536 2.074 2.112 -0.296 RESID 83 (R): -2.877 0.413 0.043 0.074 1.384 0.433 RESID 84 (V): 11.698 -0.110 -0.992 1.021 -0.096 1.013 RESID 85 (V): 0.067 0.292 0.792 -1.082 1.469 0.334 RESID 86 (A): -1.754 0.232 -0.368 0.297 1.096 0.304 RESID 87 (D): -0.704 0.900 0.776 -1.448 -0.254 0.663 RESID 88 (V): -5.498 0.430 -0.182 -1.032 0.800 -0.247 RESID 89 (Y): -6.698 -0.003 0.356 0.825 -0.640 -0.466 RESID 90 (K): 0.246 -0.082 1.044 0.199 0.191 -0.130 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 63 Average Difference: 0.474 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 67 Average Difference: 0.095 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.709 ppm Count: 62 Average Difference: -0.084 +/- 1.721 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 63 Average Difference: 0.125 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 58 Average Difference: -0.113 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 63 Average Difference: 0.039 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 127.957 -2.243 RESID 22 (A): H 7.847 7.847 8.196 -0.349 RESID 23 (A): HA 4.092 4.092 4.540 -0.448 RESID 23 (A): C 173.419 173.419 177.423 -4.004 RESID 23 (A): CA 51.518 51.518 51.572 -0.054 RESID 23 (A): CB 20.627 20.627 19.658 0.969 RESID 24 (T): N 116.995 116.995 121.625 -4.630 RESID 24 (T): HA 4.178 4.178 4.356 -0.178 RESID 24 (T): C 172.092 172.092 173.671 -1.579 RESID 24 (T): CA 62.513 62.513 62.527 -0.014 RESID 24 (T): CB 70.299 70.299 70.018 0.281 RESID 24 (T): H 8.348 8.348 8.079 0.269 RESID 25 (E): N 128.063 128.063 126.090 1.973 RESID 25 (E): HA 2.971 2.971 3.571 -0.600 RESID 25 (E): C 176.140 176.140 175.739 0.401 RESID 25 (E): CA 55.053 55.053 55.517 -0.464 RESID 25 (E): CB 29.593 29.593 30.073 -0.480 RESID 25 (E): H 8.518 8.518 8.382 0.136 RESID 26 (L): N 128.014 128.014 127.931 0.083 RESID 26 (L): HA 4.376 4.376 4.483 -0.107 RESID 26 (L): C 177.240 177.240 176.921 0.319 RESID 26 (L): CA 54.104 54.104 54.075 0.029 RESID 26 (L): CB 43.233 43.233 43.043 0.190 RESID 26 (L): H 8.487 8.487 8.480 0.007 RESID 27 (T): N 110.909 110.909 111.766 -0.857 RESID 27 (T): H 8.052 8.052 8.167 -0.115 RESID 28 (P): HA 3.707 3.707 3.811 -0.104 RESID 28 (P): C 179.595 179.595 178.840 0.755 RESID 28 (P): CA 65.752 65.752 66.142 -0.390 RESID 28 (P): CB 31.407 31.407 31.768 -0.361 RESID 29 (E): N 116.083 116.083 117.209 -1.126 RESID 29 (E): HA 3.829 3.829 4.011 -0.182 RESID 29 (E): C 179.461 179.461 178.749 0.712 RESID 29 (E): CA 59.728 59.728 59.483 0.245 RESID 29 (E): CB 28.787 28.787 29.025 -0.238 RESID 29 (E): H 8.449 8.449 8.652 -0.202 RESID 30 (Q): N 119.269 119.269 117.633 1.636 RESID 30 (Q): HA 3.823 3.823 4.075 -0.252 RESID 30 (Q): C 178.660 178.660 178.476 0.184 RESID 30 (Q): CA 57.808 57.808 57.726 0.082 RESID 30 (Q): CB 29.581 29.581 28.329 1.252 RESID 30 (Q): H 7.383 7.383 7.614 -0.231 RESID 31 (A): N 120.163 120.163 121.271 -1.108 RESID 31 (A): HA 3.258 3.258 4.175 -0.917 RESID 31 (A): C 179.172 179.172 177.986 1.186 RESID 31 (A): CA 54.221 54.221 53.856 0.365 RESID 31 (A): CB 17.456 17.456 17.981 -0.525 RESID 31 (A): H 8.037 8.037 7.863 0.174 RESID 32 (A): N 116.614 116.614 119.738 -3.124 RESID 32 (A): HA 3.977 3.977 4.142 -0.165 RESID 32 (A): C 178.159 178.159 178.998 -0.839 RESID 32 (A): CA 53.575 53.575 54.126 -0.551 RESID 32 (A): CB 18.244 18.244 18.875 -0.631 RESID 32 (A): H 7.231 7.231 7.485 -0.254 RESID 33 (A): N 118.162 118.162 120.693 -2.531 RESID 33 (A): HA 4.250 4.250 4.276 -0.026 RESID 33 (A): C 176.862 176.862 178.008 -1.146 RESID 33 (A): CA 52.158 52.158 53.300 -1.142 RESID 33 (A): CB 19.637 19.637 19.451 0.186 RESID 33 (A): H 6.941 6.941 7.655 -0.714 RESID 34 (L): N 119.497 119.497 119.601 -0.104 RESID 34 (L): HA 4.580 4.580 4.538 0.042 RESID 34 (L): C 175.517 175.517 175.446 0.071 RESID 34 (L): CA 53.385 53.385 54.045 -0.660 RESID 34 (L): CB 46.147 46.147 43.637 2.510 RESID 34 (L): H 7.353 7.353 7.664 -0.311 RESID 35 (K): N 120.623 120.623 122.213 -1.590 RESID 35 (K): HA 4.992 4.992 4.667 0.325 RESID 35 (K): CA 52.386 52.386 52.948 -0.562 RESID 35 (K): H 8.474 8.474 8.373 0.101 RESID 36 (P): HA 3.859 3.859 3.950 -0.091 RESID 36 (P): C 176.599 176.599 176.431 0.168 RESID 36 (P): CA 62.929 62.929 62.442 0.487 RESID 36 (P): CB 32.965 32.965 31.569 1.396 RESID 37 (Y): N 117.338 117.338 119.986 -2.648 RESID 37 (Y): HA 4.793 4.793 4.634 0.159 RESID 37 (Y): C 174.043 174.043 175.403 -1.360 RESID 37 (Y): CA 56.537 56.537 57.384 -0.847 RESID 37 (Y): CB 38.868 38.868 39.471 -0.603 RESID 37 (Y): H 8.514 8.514 8.403 0.111 RESID 38 (D): N 118.814 118.814 118.878 -0.064 RESID 38 (D): HA 4.435 4.435 4.599 -0.164 RESID 38 (D): C 172.619 172.619 173.625 -1.006 RESID 38 (D): CA 52.407 52.407 53.247 -0.840 RESID 38 (D): CB 43.197 43.197 42.988 0.209 RESID 38 (D): H 7.146 7.146 7.062 0.084 RESID 39 (R): N 121.789 121.789 121.197 0.592 RESID 39 (R): HA 5.143 5.143 4.708 0.435 RESID 39 (R): C 175.199 175.199 174.627 0.572 RESID 39 (R): CA 55.216 55.216 55.281 -0.065 RESID 39 (R): CB 33.535 33.535 32.633 0.902 RESID 39 (R): H 8.683 8.683 8.200 0.483 RESID 40 (I): N 122.495 122.495 123.163 -0.668 RESID 40 (I): HA 4.536 4.536 4.490 0.046 RESID 40 (I): C 173.378 173.378 174.025 -0.647 RESID 40 (I): CA 59.241 59.241 60.245 -1.004 RESID 40 (I): CB 41.395 41.395 39.611 1.784 RESID 40 (I): H 9.407 9.407 8.703 0.704 RESID 41 (V): N 121.345 121.345 123.363 -2.018 RESID 41 (V): HA 4.909 4.909 4.877 0.032 RESID 41 (V): C 175.964 175.964 175.414 0.550 RESID 41 (V): CA 60.780 60.780 60.952 -0.172 RESID 41 (V): CB 34.265 34.265 33.099 1.166 RESID 41 (V): H 8.162 8.162 8.073 0.089 RESID 42 (I): N 127.439 127.439 123.531 3.908 RESID 42 (I): HA 4.607 4.607 4.709 -0.102 RESID 42 (I): C 174.602 174.602 174.185 0.417 RESID 42 (I): CA 59.121 59.121 59.089 0.032 RESID 42 (I): CB 41.225 41.225 41.432 -0.207 RESID 42 (I): H 9.216 9.216 8.663 0.553 RESID 43 (T): N 116.415 116.415 112.898 3.517 RESID 43 (T): HA 5.709 5.709 4.474 1.235 RESID 43 (T): C 174.350 174.350 174.792 -0.442 RESID 43 (T): CA 59.016 59.016 60.024 -1.008 RESID 43 (T): CB 71.587 71.587 69.749 1.838 RESID 43 (T): H 8.331 8.331 8.075 0.256 RESID 44 (G): N 108.844 108.844 112.269 -3.425 RESID 44 (G): C 182.523 182.523 173.140 9.383 RESID 44 (G): CA 45.118 45.118 43.688 1.430 RESID 44 (G): H 8.301 8.301 8.019 0.282 RESID 45 (R): N 120.984 120.984 119.046 1.938 RESID 45 (R): HA 4.742 4.742 4.849 -0.107 RESID 45 (R): C 175.296 175.296 175.541 -0.245 RESID 45 (R): CA 54.732 54.732 53.784 0.948 RESID 45 (R): CB 29.624 29.624 34.084 -4.460 RESID 45 (R): H 7.834 7.834 8.032 -0.198 RESID 46 (F): N 121.772 121.772 127.238 -5.466 RESID 46 (F): H 7.522 7.522 8.704 -1.182 RESID 47 (N): N 118.980 118.980 124.119 -5.139 RESID 47 (N): HA 4.515 4.515 4.796 -0.281 RESID 47 (N): C 174.756 174.756 173.864 0.892 RESID 47 (N): CA 54.988 54.988 53.458 1.530 RESID 47 (N): CB 38.817 38.817 41.408 -2.591 RESID 47 (N): H 7.765 7.765 8.258 -0.493 RESID 48 (A): N 118.980 118.980 121.094 -2.114 RESID 48 (A): HA 4.594 4.594 4.458 0.136 RESID 48 (A): C 177.503 177.503 175.919 1.584 RESID 48 (A): CA 50.742 50.742 51.700 -0.958 RESID 48 (A): CB 22.001 22.001 20.421 1.580 RESID 48 (A): H 7.765 7.765 7.600 0.165 RESID 49 (I): N 122.249 122.249 119.736 2.513 RESID 49 (I): HA 3.288 3.288 4.031 -0.743 RESID 49 (I): C 176.947 176.947 177.416 -0.469 RESID 49 (I): CA 62.863 62.863 63.278 -0.415 RESID 49 (I): CB 37.336 37.336 38.109 -0.773 RESID 49 (I): H 8.755 8.755 8.312 0.443 RESID 50 (G): N 108.009 108.009 106.138 1.871 RESID 50 (G): C 176.605 176.605 175.961 0.644 RESID 50 (G): CA 46.740 46.740 46.406 0.334 RESID 50 (G): H 8.445 8.445 8.483 -0.038 RESID 51 (D): N 119.967 119.967 122.033 -2.066 RESID 51 (D): HA 4.325 4.325 4.367 -0.042 RESID 51 (D): C 178.001 178.001 177.736 0.265 RESID 51 (D): CA 56.337 56.337 57.676 -1.339 RESID 51 (D): CB 41.213 41.213 40.955 0.258 RESID 51 (D): H 7.254 7.254 8.393 -1.139 RESID 52 (A): N 124.625 124.625 120.191 4.434 RESID 52 (A): HA 2.278 2.278 4.032 -1.754 RESID 52 (A): C 178.538 178.538 179.203 -0.665 RESID 52 (A): CA 54.040 54.040 54.148 -0.108 RESID 52 (A): CB 17.459 17.459 18.475 -1.016 RESID 52 (A): H 6.887 6.887 7.576 -0.689 RESID 53 (V): N 117.327 117.327 119.019 -1.692 RESID 53 (V): HA 3.091 3.091 3.558 -0.467 RESID 53 (V): C 178.081 178.081 177.651 0.430 RESID 53 (V): CA 67.040 67.040 66.588 0.452 RESID 53 (V): CB 31.204 31.204 30.889 0.316 RESID 53 (V): H 7.969 7.969 7.774 0.195 RESID 54 (S): N 115.334 115.334 115.045 0.289 RESID 54 (S): HA 4.059 4.059 3.984 0.075 RESID 54 (S): C 176.539 176.539 176.012 0.527 RESID 54 (S): CA 61.625 61.625 61.736 -0.111 RESID 54 (S): CB 62.402 62.402 62.794 -0.391 RESID 54 (S): H 7.768 7.768 7.919 -0.151 RESID 55 (A): N 123.563 123.563 124.407 -0.844 RESID 55 (A): HA 3.973 3.973 4.030 -0.057 RESID 55 (A): C 180.700 180.700 179.716 0.984 RESID 55 (A): CA 55.004 55.004 54.934 0.070 RESID 55 (A): CB 18.336 18.336 18.009 0.328 RESID 55 (A): H 7.195 7.195 7.574 -0.379 RESID 56 (V): N 120.853 120.853 118.384 2.469 RESID 56 (V): HA 3.057 3.057 3.425 -0.368 RESID 56 (V): C 176.088 176.088 177.851 -1.763 RESID 56 (V): CA 65.917 65.917 66.132 -0.215 RESID 56 (V): CB 30.315 30.315 30.558 -0.243 RESID 56 (V): H 7.686 7.686 8.068 -0.382 RESID 57 (S): N 113.822 113.822 114.722 -0.900 RESID 57 (S): HA 3.169 3.169 3.851 -0.682 RESID 57 (S): C 176.321 176.321 176.698 -0.377 RESID 57 (S): CA 60.743 60.743 61.584 -0.841 RESID 57 (S): CB 63.101 63.101 63.089 0.012 RESID 57 (S): H 7.738 7.738 7.860 -0.122 RESID 58 (R): N 116.993 116.993 120.662 -3.669 RESID 58 (R): HA 4.018 4.018 4.117 -0.099 RESID 58 (R): C 178.921 178.921 178.766 0.155 RESID 58 (R): CA 59.084 59.084 59.139 -0.055 RESID 58 (R): CB 30.055 30.055 30.105 -0.050 RESID 58 (R): H 7.576 7.576 7.947 -0.371 RESID 59 (R): N 120.229 120.229 119.618 0.611 RESID 59 (R): HA 4.090 4.090 4.094 -0.004 RESID 59 (R): C 177.979 177.979 178.269 -0.290 RESID 59 (R): CA 57.444 57.444 58.081 -0.637 RESID 59 (R): CB 28.379 28.379 29.515 -1.136 RESID 59 (R): H 7.570 7.570 8.104 -0.534 RESID 60 (A): N 121.756 121.756 121.844 -0.088 RESID 60 (A): HA 3.671 3.671 4.067 -0.396 RESID 60 (A): C 179.172 179.172 178.954 0.218 RESID 60 (A): CA 55.524 55.524 55.394 0.130 RESID 60 (A): CB 16.703 16.703 18.496 -1.793 RESID 60 (A): H 8.696 8.696 8.242 0.454 RESID 61 (D): N 118.500 118.500 117.945 0.555 RESID 61 (D): HA 4.385 4.385 4.590 -0.205 RESID 61 (D): C 180.565 180.565 178.342 2.223 RESID 61 (D): CA 57.523 57.523 57.181 0.342 RESID 61 (D): CB 39.649 39.649 41.186 -1.537 RESID 61 (D): H 8.137 8.137 8.145 -0.008 RESID 62 (K): N 122.101 122.101 118.268 3.833 RESID 62 (K): HA 3.952 3.952 4.200 -0.248 RESID 62 (K): C 178.554 178.554 178.512 0.042 RESID 62 (K): CA 59.099 59.099 57.713 1.386 RESID 62 (K): CB 29.473 29.473 32.309 -2.836 RESID 62 (K): H 8.024 8.024 7.513 0.511 RESID 63 (E): N 116.090 116.090 116.470 -0.380 RESID 63 (E): HA 4.344 4.344 4.409 -0.065 RESID 63 (E): C 176.266 176.266 176.949 -0.683 RESID 63 (E): CA 55.750 55.750 56.548 -0.798 RESID 63 (E): CB 29.418 29.418 30.290 -0.872 RESID 63 (E): H 7.834 7.834 7.965 -0.131 RESID 64 (G): N 108.817 108.817 106.225 2.592 RESID 64 (G): C 174.442 174.442 174.168 0.274 RESID 64 (G): CA 45.605 45.605 45.088 0.517 RESID 64 (G): H 7.934 7.934 7.350 0.584 RESID 65 (A): N 123.776 123.776 123.725 0.051 RESID 65 (A): HA 4.380 4.380 4.442 -0.062 RESID 65 (A): C 176.492 176.492 177.513 -1.021 RESID 65 (A): CA 52.121 52.121 51.737 0.383 RESID 65 (A): CB 20.247 20.247 19.807 0.440 RESID 65 (A): H 8.271 8.271 7.839 0.432 RESID 66 (A): N 122.824 122.824 128.166 -5.342 RESID 66 (A): HA 4.412 4.412 4.525 -0.113 RESID 66 (A): C 179.038 179.038 177.822 1.216 RESID 66 (A): CA 53.490 53.490 54.469 -0.979 RESID 66 (A): CB 20.555 20.555 19.654 0.901 RESID 66 (A): H 8.464 8.464 8.429 0.035 RESID 67 (S): N 109.756 109.756 110.451 -0.695 RESID 67 (S): HA 5.646 5.646 5.645 0.001 RESID 67 (S): C 172.183 172.183 173.315 -1.132 RESID 67 (S): CA 56.725 56.725 57.194 -0.469 RESID 67 (S): CB 66.381 66.381 67.118 -0.737 RESID 67 (S): H 8.034 8.034 8.012 0.022 RESID 68 (F): N 116.125 116.125 115.516 0.609 RESID 68 (F): HA 6.023 6.023 5.753 0.270 RESID 68 (F): C 171.221 171.221 172.915 -1.694 RESID 68 (F): CA 55.671 55.671 56.737 -1.066 RESID 68 (F): CB 42.915 42.915 42.405 0.510 RESID 68 (F): H 8.534 8.534 8.883 -0.349 RESID 69 (Y): N 120.475 120.475 119.506 0.969 RESID 69 (Y): HA 4.764 4.764 4.866 -0.102 RESID 69 (Y): C 174.446 174.446 173.524 0.922 RESID 69 (Y): CA 57.026 57.026 58.009 -0.983 RESID 69 (Y): CB 43.495 43.495 41.939 1.556 RESID 69 (Y): H 9.297 9.297 9.075 0.222 RESID 70 (V): N 129.114 129.114 128.312 0.802 RESID 70 (V): HA 3.725 3.725 4.079 -0.354 RESID 70 (V): C 174.122 174.122 175.257 -1.135 RESID 70 (V): CA 64.325 64.325 63.757 0.568 RESID 70 (V): CB 30.659 30.659 31.701 -1.042 RESID 70 (V): H 8.700 8.700 8.691 0.009 RESID 71 (V): N 126.782 126.782 127.981 -1.199 RESID 71 (V): HA 3.801 3.801 4.151 -0.350 RESID 71 (V): C 176.347 176.347 175.448 0.899 RESID 71 (V): CA 62.922 62.922 62.533 0.389 RESID 71 (V): CB 33.335 33.335 33.385 -0.050 RESID 71 (V): H 8.616 8.616 8.365 0.251 RESID 72 (D): N 117.539 117.539 119.260 -1.721 RESID 72 (D): HA 4.762 4.762 4.894 -0.132 RESID 72 (D): C 174.304 174.304 173.991 0.313 RESID 72 (D): CA 54.801 54.801 53.452 1.349 RESID 72 (D): CB 45.056 45.056 43.507 1.549 RESID 72 (D): H 7.582 7.582 7.904 -0.322 RESID 73 (T): N 116.553 116.553 114.166 2.387 RESID 73 (T): HA 5.001 5.001 5.117 -0.116 RESID 73 (T): C 173.416 173.416 173.996 -0.580 RESID 73 (T): CA 60.724 60.724 60.876 -0.152 RESID 73 (T): CB 70.966 70.966 70.389 0.577 RESID 73 (T): H 8.015 8.015 8.335 -0.320 RESID 74 (S): N 117.369 117.369 122.969 -5.600 RESID 74 (S): HA 4.569 4.569 4.724 -0.155 RESID 74 (S): C 172.077 172.077 174.072 -1.995 RESID 74 (S): CA 57.853 57.853 57.406 0.447 RESID 74 (S): CB 65.692 65.692 62.502 3.190 RESID 74 (S): H 8.669 8.669 8.967 -0.298 RESID 75 (E): N 124.926 124.926 124.788 0.138 RESID 75 (E): HA 4.028 4.028 4.401 -0.373 RESID 75 (E): C 176.203 176.203 176.015 0.188 RESID 75 (E): CA 55.403 55.403 56.314 -0.911 RESID 75 (E): CB 30.490 30.490 30.092 0.398 RESID 75 (E): H 8.363 8.363 8.200 0.163 RESID 76 (F): N 123.612 123.612 117.392 6.220 RESID 76 (F): H 8.165 8.165 8.820 -0.655 RESID 79 (S): HA 4.231 4.231 4.610 -0.379 RESID 79 (S): C 175.491 175.491 174.878 0.613 RESID 79 (S): CA 59.249 59.249 57.629 1.620 RESID 79 (S): CB 64.551 64.551 61.516 3.035 RESID 80 (G): N 112.788 112.788 110.704 2.084 RESID 80 (G): C 173.159 173.159 173.504 -0.345 RESID 80 (G): CA 45.591 45.591 45.710 -0.119 RESID 80 (G): H 9.057 9.057 7.967 1.090 RESID 81 (N): N 118.191 118.191 118.799 -0.608 RESID 81 (N): HA 5.014 5.014 4.965 0.049 RESID 81 (N): C 174.456 174.456 174.383 0.073 RESID 81 (N): CA 52.749 52.749 53.607 -0.858 RESID 81 (N): CB 39.791 39.791 39.064 0.727 RESID 81 (N): H 7.771 7.771 8.283 -0.512 RESID 82 (W): N 121.855 121.855 124.077 -2.222 RESID 82 (W): HA 5.224 5.224 5.256 -0.032 RESID 82 (W): C 175.336 175.336 175.948 -0.612 RESID 82 (W): CA 56.205 56.205 53.776 2.429 RESID 82 (W): CB 32.840 32.840 28.883 3.958 RESID 82 (W): H 9.138 9.138 7.791 1.347 RESID 83 (R): N 121.329 121.329 127.080 -5.751 RESID 83 (R): HA 5.163 5.163 4.345 0.818 RESID 83 (R): C 175.012 175.012 174.491 0.521 RESID 83 (R): CA 55.111 55.111 55.397 -0.286 RESID 83 (R): CB 32.912 32.912 30.166 2.745 RESID 83 (R): H 9.080 9.080 8.597 0.483 RESID 84 (V): N 128.424 128.424 128.185 0.239 RESID 84 (V): HA 4.746 4.746 4.332 0.414 RESID 84 (V): C 173.087 173.087 174.894 -1.807 RESID 84 (V): CA 60.910 60.910 61.974 -1.064 RESID 84 (V): CB 34.156 34.156 32.220 1.936 RESID 84 (V): H 9.442 9.442 8.257 1.185 RESID 85 (V): N 126.897 126.897 128.600 -1.703 RESID 85 (V): HA 4.742 4.742 4.608 0.134 RESID 85 (V): C 175.225 175.225 174.376 0.849 RESID 85 (V): CA 60.627 60.627 61.104 -0.477 RESID 85 (V): CB 34.130 34.130 32.648 1.482 RESID 85 (V): H 8.697 8.697 8.501 0.196 RESID 86 (A): N 128.589 128.589 130.403 -1.814 RESID 86 (A): HA 5.353 5.353 5.221 0.132 RESID 86 (A): C 174.893 174.893 175.223 -0.330 RESID 86 (A): CA 50.509 50.509 50.285 0.224 RESID 86 (A): CB 23.493 23.493 22.660 0.833 RESID 86 (A): H 9.346 9.346 9.014 0.332 RESID 87 (D): N 124.072 124.072 123.462 0.610 RESID 87 (D): HA 5.532 5.532 4.800 0.732 RESID 87 (D): C 176.231 176.231 175.575 0.656 RESID 87 (D): CA 54.220 54.220 53.352 0.868 RESID 87 (D): CB 42.819 42.819 42.349 0.470 RESID 87 (D): H 8.803 8.803 8.574 0.229 RESID 88 (V): N 111.577 111.577 115.115 -3.538 RESID 88 (V): HA 5.172 5.172 4.870 0.302 RESID 88 (V): C 173.940 173.940 174.244 -0.304 RESID 88 (V): CA 59.203 59.203 60.302 -1.099 RESID 88 (V): CB 34.159 34.159 34.503 -0.344 RESID 88 (V): H 7.900 7.900 8.155 -0.255 RESID 89 (Y): N 117.873 117.873 123.883 -6.010 RESID 89 (Y): HA 4.999 4.999 5.085 -0.086 RESID 89 (Y): C 176.201 176.201 175.778 0.423 RESID 89 (Y): CA 57.535 57.535 57.066 0.469 RESID 89 (Y): CB 41.235 41.235 41.662 -0.427 RESID 89 (Y): H 8.290 8.290 8.891 -0.601 RESID 90 (K): N 121.674 121.674 123.992 -2.318 RESID 90 (K): HA 4.519 4.519 4.421 0.098 RESID 90 (K): C 175.988 175.988 175.782 0.206 RESID 90 (K): CA 55.007 55.007 54.477 0.530 RESID 90 (K): CB 34.091 34.091 33.725 0.366 RESID 90 (K): H 8.923 8.923 8.735 0.188 N HA C CA CB H RESID 23 (A): ----- -0.448 -4.004 -0.054 0.969 ----- RESID 24 (T): -4.630 -0.178 -1.579 -0.014 0.281 0.269 RESID 25 (E): 1.973 -0.600 0.401 -0.464 -0.480 0.136 RESID 26 (L): 0.083 -0.107 0.319 0.029 0.190 0.007 RESID 27 (T): -0.857 ----- ----- ----- ----- -0.115 RESID 28 (P): ----- -0.104 0.755 -0.390 -0.361 ----- RESID 29 (E): -1.126 -0.182 0.712 0.245 -0.238 -0.202 RESID 30 (Q): 1.636 -0.252 0.184 0.082 1.252 -0.231 RESID 31 (A): -1.108 -0.917 1.186 0.365 -0.525 0.174 RESID 32 (A): -3.124 -0.165 -0.839 -0.551 -0.631 -0.254 RESID 33 (A): -2.531 -0.026 -1.146 -1.142 0.186 -0.714 RESID 34 (L): -0.104 0.042 0.071 -0.660 2.510 -0.311 RESID 35 (K): -1.590 0.325 ----- -0.562 ----- 0.101 RESID 36 (P): ----- -0.091 0.168 0.487 1.396 ----- RESID 37 (Y): -2.648 0.159 -1.360 -0.847 -0.603 0.111 RESID 38 (D): -0.064 -0.164 -1.006 -0.840 0.209 0.084 RESID 39 (R): 0.592 0.435 0.572 -0.065 0.902 0.483 RESID 40 (I): -0.668 0.046 -0.647 -1.004 1.784 0.704 RESID 41 (V): -2.018 0.032 0.550 -0.172 1.166 0.089 RESID 42 (I): 3.908 -0.102 0.417 0.032 -0.207 0.553 RESID 43 (T): 3.517 1.235 -0.442 -1.008 1.838 0.256 RESID 44 (G): -3.425 ----- 9.383 1.430 ----- 0.282 RESID 45 (R): 1.938 -0.107 -0.245 0.948 -4.460 -0.198 RESID 46 (F): -5.466 ----- ----- ----- ----- -1.182 RESID 47 (N): -5.139 -0.281 0.892 1.530 -2.591 -0.493 RESID 48 (A): -2.114 0.136 1.584 -0.958 1.580 0.165 RESID 49 (I): 2.513 -0.743 -0.469 -0.415 -0.773 0.443 RESID 50 (G): 1.871 ----- 0.644 0.334 ----- -0.038 RESID 51 (D): -2.066 -0.042 0.265 -1.339 0.258 -1.139 RESID 52 (A): 4.434 -1.754 -0.665 -0.108 -1.016 -0.689 RESID 53 (V): -1.692 -0.467 0.430 0.452 0.316 0.195 RESID 54 (S): 0.289 0.075 0.527 -0.111 -0.391 -0.151 RESID 55 (A): -0.844 -0.057 0.984 0.070 0.328 -0.379 RESID 56 (V): 2.469 -0.368 -1.763 -0.215 -0.243 -0.382 RESID 57 (S): -0.900 -0.682 -0.377 -0.841 0.012 -0.122 RESID 58 (R): -3.669 -0.099 0.155 -0.055 -0.050 -0.371 RESID 59 (R): 0.611 -0.004 -0.290 -0.637 -1.136 -0.534 RESID 60 (A): -0.088 -0.396 0.218 0.130 -1.793 0.454 RESID 61 (D): 0.555 -0.205 2.223 0.342 -1.537 -0.008 RESID 62 (K): 3.833 -0.248 0.042 1.386 -2.836 0.511 RESID 63 (E): -0.380 -0.065 -0.683 -0.798 -0.872 -0.131 RESID 64 (G): 2.592 ----- 0.274 0.517 ----- 0.584 RESID 65 (A): 0.051 -0.062 -1.021 0.383 0.440 0.432 RESID 66 (A): -5.342 -0.113 1.216 -0.979 0.901 0.035 RESID 67 (S): -0.695 0.001 -1.132 -0.469 -0.737 0.022 RESID 68 (F): 0.609 0.270 -1.694 -1.066 0.510 -0.349 RESID 69 (Y): 0.969 -0.102 0.922 -0.983 1.556 0.222 RESID 70 (V): 0.802 -0.354 -1.135 0.568 -1.042 0.009 RESID 71 (V): -1.199 -0.350 0.899 0.389 -0.050 0.251 RESID 72 (D): -1.721 -0.132 0.313 1.349 1.549 -0.322 RESID 73 (T): 2.387 -0.116 -0.580 -0.152 0.577 -0.320 RESID 74 (S): -5.600 -0.155 -1.995 0.447 3.190 -0.298 RESID 75 (E): 0.138 -0.373 0.188 -0.911 0.398 0.163 RESID 76 (F): 6.220 ----- ----- ----- ----- -0.655 RESID 79 (S): ----- -0.379 0.613 1.620 3.035 ----- RESID 80 (G): 2.084 ----- -0.345 -0.119 ----- 1.090 RESID 81 (N): -0.608 0.049 0.073 -0.858 0.727 -0.512 RESID 82 (W): -2.222 -0.032 -0.612 2.429 3.958 1.347 RESID 83 (R): -5.751 0.818 0.521 -0.286 2.745 0.483 RESID 84 (V): 0.239 0.414 -1.807 -1.064 1.936 1.185 RESID 85 (V): -1.703 0.134 0.849 -0.477 1.482 0.196 RESID 86 (A): -1.814 0.132 -0.330 0.224 0.833 0.332 RESID 87 (D): 0.610 0.732 0.656 0.868 0.470 0.229 RESID 88 (V): -3.538 0.302 -0.304 -1.099 -0.344 -0.255 RESID 89 (Y): -6.010 -0.086 0.423 0.469 -0.427 -0.601 RESID 90 (K): -2.318 0.098 0.206 0.530 0.366 0.188 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 63 Average Difference: 0.636 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 67 Average Difference: 0.078 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.558 ppm Count: 62 Average Difference: -0.054 +/- 1.570 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 63 Average Difference: 0.064 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 58 Average Difference: -0.285 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 63 Average Difference: -0.008 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 125.645 0.069 RESID 22 (A): H 7.847 7.847 8.438 -0.591 RESID 23 (A): HA 4.092 4.092 4.500 -0.408 RESID 23 (A): C 173.419 173.419 177.353 -3.934 RESID 23 (A): CA 51.518 51.518 52.303 -0.785 RESID 23 (A): CB 20.627 20.627 19.073 1.554 RESID 24 (T): N 116.995 116.995 121.360 -4.365 RESID 24 (T): HA 4.178 4.178 4.343 -0.165 RESID 24 (T): C 172.092 172.092 174.044 -1.952 RESID 24 (T): CA 62.513 62.513 62.621 -0.108 RESID 24 (T): CB 70.299 70.299 69.849 0.450 RESID 24 (T): H 8.348 8.348 8.245 0.103 RESID 25 (E): N 128.063 128.063 127.926 0.137 RESID 25 (E): HA 2.971 2.971 3.607 -0.636 RESID 25 (E): C 176.140 176.140 175.917 0.223 RESID 25 (E): CA 55.053 55.053 56.253 -1.200 RESID 25 (E): CB 29.593 29.593 29.694 -0.101 RESID 25 (E): H 8.518 8.518 8.612 -0.094 RESID 26 (L): N 128.014 128.014 128.036 -0.022 RESID 26 (L): HA 4.376 4.376 4.416 -0.040 RESID 26 (L): C 177.240 177.240 177.195 0.045 RESID 26 (L): CA 54.104 54.104 54.412 -0.308 RESID 26 (L): CB 43.233 43.233 43.011 0.222 RESID 26 (L): H 8.487 8.487 8.386 0.101 RESID 27 (T): N 110.909 110.909 110.333 0.576 RESID 27 (T): H 8.052 8.052 8.138 -0.086 RESID 28 (P): HA 3.707 3.707 3.663 0.044 RESID 28 (P): C 179.595 179.595 178.931 0.664 RESID 28 (P): CA 65.752 65.752 65.827 -0.075 RESID 28 (P): CB 31.407 31.407 31.806 -0.399 RESID 29 (E): N 116.083 116.083 118.001 -1.918 RESID 29 (E): HA 3.829 3.829 4.052 -0.223 RESID 29 (E): C 179.461 179.461 178.748 0.713 RESID 29 (E): CA 59.728 59.728 59.208 0.520 RESID 29 (E): CB 28.787 28.787 29.305 -0.518 RESID 29 (E): H 8.449 8.449 8.619 -0.170 RESID 30 (Q): N 119.269 119.269 118.756 0.513 RESID 30 (Q): HA 3.823 3.823 4.011 -0.188 RESID 30 (Q): C 178.660 178.660 178.437 0.223 RESID 30 (Q): CA 57.808 57.808 58.133 -0.325 RESID 30 (Q): CB 29.581 29.581 28.619 0.962 RESID 30 (Q): H 7.383 7.383 7.561 -0.178 RESID 31 (A): N 120.163 120.163 121.856 -1.693 RESID 31 (A): HA 3.258 3.258 3.637 -0.379 RESID 31 (A): C 179.172 179.172 178.979 0.193 RESID 31 (A): CA 54.221 54.221 54.195 0.026 RESID 31 (A): CB 17.456 17.456 17.808 -0.352 RESID 31 (A): H 8.037 8.037 7.910 0.127 RESID 32 (A): N 116.614 116.614 120.267 -3.653 RESID 32 (A): HA 3.977 3.977 4.101 -0.123 RESID 32 (A): C 178.159 178.159 178.625 -0.466 RESID 32 (A): CA 53.575 53.575 53.952 -0.377 RESID 32 (A): CB 18.244 18.244 18.730 -0.486 RESID 32 (A): H 7.231 7.231 7.461 -0.230 RESID 33 (A): N 118.162 118.162 120.442 -2.280 RESID 33 (A): HA 4.250 4.250 4.215 0.035 RESID 33 (A): C 176.862 176.862 177.775 -0.913 RESID 33 (A): CA 52.158 52.158 53.530 -1.372 RESID 33 (A): CB 19.637 19.637 19.306 0.331 RESID 33 (A): H 6.941 6.941 7.648 -0.707 RESID 34 (L): N 119.497 119.497 117.883 1.614 RESID 34 (L): HA 4.580 4.580 4.530 0.050 RESID 34 (L): C 175.517 175.517 175.727 -0.210 RESID 34 (L): CA 53.385 53.385 53.503 -0.118 RESID 34 (L): CB 46.147 46.147 43.363 2.784 RESID 34 (L): H 7.353 7.353 7.114 0.239 RESID 35 (K): N 120.623 120.623 121.233 -0.610 RESID 35 (K): HA 4.992 4.992 4.740 0.252 RESID 35 (K): CA 52.386 52.386 53.495 -1.109 RESID 35 (K): H 8.474 8.474 8.612 -0.138 RESID 36 (P): HA 3.859 3.859 4.348 -0.489 RESID 36 (P): C 176.599 176.599 176.627 -0.028 RESID 36 (P): CA 62.929 62.929 62.282 0.647 RESID 36 (P): CB 32.965 32.965 31.604 1.361 RESID 37 (Y): N 117.338 117.338 122.386 -5.048 RESID 37 (Y): HA 4.793 4.793 4.551 0.242 RESID 37 (Y): C 174.043 174.043 175.401 -1.358 RESID 37 (Y): CA 56.537 56.537 57.670 -1.133 RESID 37 (Y): CB 38.868 38.868 39.147 -0.279 RESID 37 (Y): H 8.514 8.514 8.504 0.010 RESID 38 (D): N 118.814 118.814 118.053 0.761 RESID 38 (D): HA 4.435 4.435 4.616 -0.181 RESID 38 (D): C 172.619 172.619 173.673 -1.054 RESID 38 (D): CA 52.407 52.407 53.236 -0.829 RESID 38 (D): CB 43.197 43.197 43.134 0.063 RESID 38 (D): H 7.146 7.146 6.982 0.164 RESID 39 (R): N 121.789 121.789 121.971 -0.182 RESID 39 (R): HA 5.143 5.143 4.662 0.481 RESID 39 (R): C 175.199 175.199 175.085 0.114 RESID 39 (R): CA 55.216 55.216 55.247 -0.031 RESID 39 (R): CB 33.535 33.535 32.205 1.330 RESID 39 (R): H 8.683 8.683 8.322 0.361 RESID 40 (I): N 122.495 122.495 123.468 -0.973 RESID 40 (I): HA 4.536 4.536 4.402 0.134 RESID 40 (I): C 173.378 173.378 173.685 -0.307 RESID 40 (I): CA 59.241 59.241 60.147 -0.906 RESID 40 (I): CB 41.395 41.395 40.048 1.347 RESID 40 (I): H 9.407 9.407 8.832 0.575 RESID 41 (V): N 121.345 121.345 123.787 -2.442 RESID 41 (V): HA 4.909 4.909 4.936 -0.027 RESID 41 (V): C 175.964 175.964 174.238 1.726 RESID 41 (V): CA 60.780 60.780 61.016 -0.236 RESID 41 (V): CB 34.265 34.265 34.423 -0.158 RESID 41 (V): H 8.162 8.162 8.193 -0.031 RESID 42 (I): N 127.439 127.439 124.869 2.570 RESID 42 (I): HA 4.607 4.607 4.819 -0.212 RESID 42 (I): C 174.602 174.602 174.132 0.470 RESID 42 (I): CA 59.121 59.121 59.445 -0.324 RESID 42 (I): CB 41.225 41.225 42.411 -1.186 RESID 42 (I): H 9.216 9.216 8.537 0.679 RESID 43 (T): N 116.415 116.415 114.374 2.041 RESID 43 (T): HA 5.709 5.709 4.652 1.057 RESID 43 (T): C 174.350 174.350 174.496 -0.146 RESID 43 (T): CA 59.016 59.016 60.345 -1.329 RESID 43 (T): CB 71.587 71.587 69.474 2.113 RESID 43 (T): H 8.331 8.331 8.195 0.136 RESID 44 (G): N 108.844 108.844 113.037 -4.193 RESID 44 (G): C 182.523 182.523 172.243 10.280 RESID 44 (G): CA 45.118 45.118 43.322 1.796 RESID 44 (G): H 8.301 8.301 8.593 -0.292 RESID 45 (R): N 120.984 120.984 120.301 0.683 RESID 45 (R): HA 4.742 4.742 4.932 -0.190 RESID 45 (R): C 175.296 175.296 175.812 -0.516 RESID 45 (R): CA 54.732 54.732 54.576 0.156 RESID 45 (R): CB 29.624 29.624 33.172 -3.548 RESID 45 (R): H 7.834 7.834 8.713 -0.879 RESID 46 (F): N 121.772 121.772 128.056 -6.284 RESID 46 (F): H 7.522 7.522 8.912 -1.390 RESID 47 (N): N 118.980 118.980 124.283 -5.303 RESID 47 (N): HA 4.515 4.515 4.659 -0.144 RESID 47 (N): C 174.756 174.756 173.830 0.926 RESID 47 (N): CA 54.988 54.988 53.228 1.760 RESID 47 (N): CB 38.817 38.817 41.457 -2.640 RESID 47 (N): H 7.765 7.765 8.035 -0.270 RESID 48 (A): N 118.980 118.980 122.628 -3.648 RESID 48 (A): HA 4.594 4.594 4.479 0.115 RESID 48 (A): C 177.503 177.503 176.025 1.478 RESID 48 (A): CA 50.742 50.742 51.778 -1.036 RESID 48 (A): CB 22.001 22.001 20.057 1.944 RESID 48 (A): H 7.765 7.765 7.490 0.275 RESID 49 (I): N 122.249 122.249 120.990 1.259 RESID 49 (I): HA 3.288 3.288 4.138 -0.850 RESID 49 (I): C 176.947 176.947 176.903 0.044 RESID 49 (I): CA 62.863 62.863 63.508 -0.645 RESID 49 (I): CB 37.336 37.336 38.465 -1.129 RESID 49 (I): H 8.755 8.755 8.351 0.405 RESID 50 (G): N 108.009 108.009 106.595 1.414 RESID 50 (G): C 176.605 176.605 176.041 0.564 RESID 50 (G): CA 46.740 46.740 47.140 -0.400 RESID 50 (G): H 8.445 8.445 8.310 0.135 RESID 51 (D): N 119.967 119.967 121.616 -1.649 RESID 51 (D): HA 4.325 4.325 4.363 -0.038 RESID 51 (D): C 178.001 178.001 177.671 0.330 RESID 51 (D): CA 56.337 56.337 57.030 -0.693 RESID 51 (D): CB 41.213 41.213 40.828 0.386 RESID 51 (D): H 7.254 7.254 8.061 -0.807 RESID 52 (A): N 124.625 124.625 121.982 2.643 RESID 52 (A): HA 2.278 2.278 4.084 -1.806 RESID 52 (A): C 178.538 178.538 179.819 -1.281 RESID 52 (A): CA 54.040 54.040 54.756 -0.716 RESID 52 (A): CB 17.459 17.459 18.298 -0.839 RESID 52 (A): H 6.887 6.887 7.654 -0.767 RESID 53 (V): N 117.327 117.327 118.028 -0.701 RESID 53 (V): HA 3.091 3.091 3.615 -0.524 RESID 53 (V): C 178.081 178.081 178.139 -0.058 RESID 53 (V): CA 67.040 67.040 66.147 0.893 RESID 53 (V): CB 31.204 31.204 30.713 0.491 RESID 53 (V): H 7.969 7.969 8.092 -0.123 RESID 54 (S): N 115.334 115.334 115.858 -0.524 RESID 54 (S): HA 4.059 4.059 4.157 -0.098 RESID 54 (S): C 176.539 176.539 176.065 0.474 RESID 54 (S): CA 61.625 61.625 61.655 -0.030 RESID 54 (S): CB 62.402 62.402 62.932 -0.530 RESID 54 (S): H 7.768 7.768 7.976 -0.208 RESID 55 (A): N 123.563 123.563 123.102 0.461 RESID 55 (A): HA 3.973 3.973 4.192 -0.219 RESID 55 (A): C 180.700 180.700 179.701 0.999 RESID 55 (A): CA 55.004 55.004 54.398 0.606 RESID 55 (A): CB 18.336 18.336 18.166 0.170 RESID 55 (A): H 7.195 7.195 7.378 -0.183 RESID 56 (V): N 120.853 120.853 119.843 1.010 RESID 56 (V): HA 3.057 3.057 3.380 -0.323 RESID 56 (V): C 176.088 176.088 177.560 -1.472 RESID 56 (V): CA 65.917 65.917 66.596 -0.679 RESID 56 (V): CB 30.315 30.315 31.463 -1.148 RESID 56 (V): H 7.686 7.686 8.060 -0.374 RESID 57 (S): N 113.822 113.822 114.434 -0.612 RESID 57 (S): HA 3.169 3.169 3.431 -0.262 RESID 57 (S): C 176.321 176.321 176.660 -0.339 RESID 57 (S): CA 60.743 60.743 61.657 -0.914 RESID 57 (S): CB 63.101 63.101 62.714 0.387 RESID 57 (S): H 7.738 7.738 7.887 -0.149 RESID 58 (R): N 116.993 116.993 122.140 -5.147 RESID 58 (R): HA 4.018 4.018 3.989 0.029 RESID 58 (R): C 178.921 178.921 178.151 0.770 RESID 58 (R): CA 59.084 59.084 59.334 -0.250 RESID 58 (R): CB 30.055 30.055 30.175 -0.120 RESID 58 (R): H 7.576 7.576 7.689 -0.113 RESID 59 (R): N 120.229 120.229 119.156 1.073 RESID 59 (R): HA 4.090 4.090 4.079 0.011 RESID 59 (R): C 177.979 177.979 178.500 -0.521 RESID 59 (R): CA 57.444 57.444 57.878 -0.434 RESID 59 (R): CB 28.379 28.379 29.498 -1.119 RESID 59 (R): H 7.570 7.570 7.785 -0.215 RESID 60 (A): N 121.756 121.756 121.414 0.342 RESID 60 (A): HA 3.671 3.671 4.018 -0.347 RESID 60 (A): C 179.172 179.172 178.823 0.349 RESID 60 (A): CA 55.524 55.524 55.334 0.190 RESID 60 (A): CB 16.703 16.703 18.372 -1.669 RESID 60 (A): H 8.696 8.696 8.145 0.551 RESID 61 (D): N 118.500 118.500 117.989 0.511 RESID 61 (D): HA 4.385 4.385 4.516 -0.131 RESID 61 (D): C 180.565 180.565 178.458 2.107 RESID 61 (D): CA 57.523 57.523 56.727 0.796 RESID 61 (D): CB 39.649 39.649 41.111 -1.462 RESID 61 (D): H 8.137 8.137 7.844 0.293 RESID 62 (K): N 122.101 122.101 117.756 4.345 RESID 62 (K): HA 3.952 3.952 4.163 -0.211 RESID 62 (K): C 178.554 178.554 178.557 -0.003 RESID 62 (K): CA 59.099 59.099 58.122 0.977 RESID 62 (K): CB 29.473 29.473 32.270 -2.797 RESID 62 (K): H 8.024 8.024 7.746 0.278 RESID 63 (E): N 116.090 116.090 116.193 -0.103 RESID 63 (E): HA 4.344 4.344 4.410 -0.066 RESID 63 (E): C 176.266 176.266 177.995 -1.729 RESID 63 (E): CA 55.750 55.750 56.262 -0.512 RESID 63 (E): CB 29.418 29.418 30.513 -1.095 RESID 63 (E): H 7.834 7.834 7.764 0.070 RESID 64 (G): N 108.817 108.817 106.922 1.895 RESID 64 (G): C 174.442 174.442 173.768 0.674 RESID 64 (G): CA 45.605 45.605 45.081 0.524 RESID 64 (G): H 7.934 7.934 7.687 0.247 RESID 65 (A): N 123.776 123.776 123.229 0.547 RESID 65 (A): HA 4.380 4.380 4.472 -0.092 RESID 65 (A): C 176.492 176.492 177.237 -0.745 RESID 65 (A): CA 52.121 52.121 52.202 -0.081 RESID 65 (A): CB 20.247 20.247 20.031 0.216 RESID 65 (A): H 8.271 8.271 7.743 0.528 RESID 66 (A): N 122.824 122.824 127.211 -4.387 RESID 66 (A): HA 4.412 4.412 4.289 0.123 RESID 66 (A): C 179.038 179.038 177.322 1.716 RESID 66 (A): CA 53.490 53.490 53.537 -0.047 RESID 66 (A): CB 20.555 20.555 19.664 0.891 RESID 66 (A): H 8.464 8.464 8.447 0.017 RESID 67 (S): N 109.756 109.756 111.584 -1.828 RESID 67 (S): HA 5.646 5.646 5.619 0.027 RESID 67 (S): C 172.183 172.183 173.351 -1.168 RESID 67 (S): CA 56.725 56.725 57.512 -0.787 RESID 67 (S): CB 66.381 66.381 67.258 -0.877 RESID 67 (S): H 8.034 8.034 8.087 -0.053 RESID 68 (F): N 116.125 116.125 116.035 0.090 RESID 68 (F): HA 6.023 6.023 5.612 0.411 RESID 68 (F): C 171.221 171.221 172.734 -1.513 RESID 68 (F): CA 55.671 55.671 57.116 -1.445 RESID 68 (F): CB 42.915 42.915 41.964 0.951 RESID 68 (F): H 8.534 8.534 8.910 -0.376 RESID 69 (Y): N 120.475 120.475 119.258 1.217 RESID 69 (Y): HA 4.764 4.764 4.675 0.089 RESID 69 (Y): C 174.446 174.446 173.556 0.890 RESID 69 (Y): CA 57.026 57.026 57.748 -0.722 RESID 69 (Y): CB 43.495 43.495 42.359 1.136 RESID 69 (Y): H 9.297 9.297 8.830 0.467 RESID 70 (V): N 129.114 129.114 127.753 1.361 RESID 70 (V): HA 3.725 3.725 4.172 -0.447 RESID 70 (V): C 174.122 174.122 175.500 -1.378 RESID 70 (V): CA 64.325 64.325 63.723 0.602 RESID 70 (V): CB 30.659 30.659 30.808 -0.149 RESID 70 (V): H 8.700 8.700 8.407 0.293 RESID 71 (V): N 126.782 126.782 128.141 -1.359 RESID 71 (V): HA 3.801 3.801 4.507 -0.706 RESID 71 (V): C 176.347 176.347 175.614 0.733 RESID 71 (V): CA 62.922 62.922 62.260 0.662 RESID 71 (V): CB 33.335 33.335 33.528 -0.193 RESID 71 (V): H 8.616 8.616 8.303 0.313 RESID 72 (D): N 117.539 117.539 120.033 -2.494 RESID 72 (D): HA 4.762 4.762 4.949 -0.187 RESID 72 (D): C 174.304 174.304 173.886 0.418 RESID 72 (D): CA 54.801 54.801 53.513 1.288 RESID 72 (D): CB 45.056 45.056 43.278 1.778 RESID 72 (D): H 7.582 7.582 7.847 -0.265 RESID 73 (T): N 116.553 116.553 113.349 3.204 RESID 73 (T): HA 5.001 5.001 5.208 -0.207 RESID 73 (T): C 173.416 173.416 173.441 -0.025 RESID 73 (T): CA 60.724 60.724 60.533 0.191 RESID 73 (T): CB 70.966 70.966 71.888 -0.922 RESID 73 (T): H 8.015 8.015 8.259 -0.244 RESID 74 (S): N 117.369 117.369 114.845 2.524 RESID 74 (S): HA 4.569 4.569 4.740 -0.171 RESID 74 (S): C 172.077 172.077 172.528 -0.451 RESID 74 (S): CA 57.853 57.853 57.767 0.086 RESID 74 (S): CB 65.692 65.692 65.583 0.109 RESID 74 (S): H 8.669 8.669 8.656 0.013 RESID 75 (E): N 124.926 124.926 120.191 4.735 RESID 75 (E): HA 4.028 4.028 4.748 -0.720 RESID 75 (E): C 176.203 176.203 175.565 0.638 RESID 75 (E): CA 55.403 55.403 55.571 -0.168 RESID 75 (E): CB 30.490 30.490 31.614 -1.124 RESID 75 (E): H 8.363 8.363 8.512 -0.149 RESID 76 (F): N 123.612 123.612 119.043 4.569 RESID 76 (F): H 8.165 8.165 8.612 -0.447 RESID 79 (S): HA 4.231 4.231 4.312 -0.081 RESID 79 (S): C 175.491 175.491 175.472 0.019 RESID 79 (S): CA 59.249 59.249 59.640 -0.391 RESID 79 (S): CB 64.551 64.551 62.729 1.822 RESID 80 (G): N 112.788 112.788 114.659 -1.871 RESID 80 (G): C 173.159 173.159 173.670 -0.511 RESID 80 (G): CA 45.591 45.591 45.659 -0.068 RESID 80 (G): H 9.057 9.057 8.356 0.701 RESID 81 (N): N 118.191 118.191 118.027 0.164 RESID 81 (N): HA 5.014 5.014 5.771 -0.757 RESID 81 (N): C 174.456 174.456 173.758 0.698 RESID 81 (N): CA 52.749 52.749 52.263 0.486 RESID 81 (N): CB 39.791 39.791 42.277 -2.486 RESID 81 (N): H 7.771 7.771 7.950 -0.179 RESID 82 (W): N 121.855 121.855 121.782 0.073 RESID 82 (W): HA 5.224 5.224 5.195 0.029 RESID 82 (W): C 175.336 175.336 174.276 1.060 RESID 82 (W): CA 56.205 56.205 54.561 1.644 RESID 82 (W): CB 32.840 32.840 31.530 1.310 RESID 82 (W): H 9.138 9.138 9.268 -0.130 RESID 83 (R): N 121.329 121.329 126.367 -5.038 RESID 83 (R): HA 5.163 5.163 4.712 0.451 RESID 83 (R): C 175.012 175.012 174.655 0.357 RESID 83 (R): CA 55.111 55.111 54.865 0.246 RESID 83 (R): CB 32.912 32.912 31.505 1.407 RESID 83 (R): H 9.080 9.080 8.325 0.755 RESID 84 (V): N 128.424 128.424 122.288 6.136 RESID 84 (V): HA 4.746 4.746 4.563 0.183 RESID 84 (V): C 173.087 173.087 173.784 -0.697 RESID 84 (V): CA 60.910 60.910 59.865 1.045 RESID 84 (V): CB 34.156 34.156 34.096 0.060 RESID 84 (V): H 9.442 9.442 8.417 1.025 RESID 85 (V): N 126.897 126.897 123.341 3.556 RESID 85 (V): HA 4.742 4.742 4.741 0.001 RESID 85 (V): C 175.225 175.225 174.235 0.990 RESID 85 (V): CA 60.627 60.627 61.191 -0.564 RESID 85 (V): CB 34.130 34.130 35.683 -1.553 RESID 85 (V): H 8.697 8.697 8.681 0.016 RESID 86 (A): N 128.589 128.589 129.156 -0.567 RESID 86 (A): HA 5.353 5.353 5.282 0.071 RESID 86 (A): C 174.893 174.893 175.229 -0.336 RESID 86 (A): CA 50.509 50.509 50.280 0.229 RESID 86 (A): CB 23.493 23.493 22.800 0.693 RESID 86 (A): H 9.346 9.346 8.935 0.411 RESID 87 (D): N 124.072 124.072 123.245 0.827 RESID 87 (D): HA 5.532 5.532 4.655 0.877 RESID 87 (D): C 176.231 176.231 175.411 0.820 RESID 87 (D): CA 54.220 54.220 52.796 1.424 RESID 87 (D): CB 42.819 42.819 42.217 0.602 RESID 87 (D): H 8.803 8.803 8.345 0.458 RESID 88 (V): N 111.577 111.577 116.133 -4.556 RESID 88 (V): HA 5.172 5.172 4.738 0.434 RESID 88 (V): C 173.940 173.940 174.076 -0.136 RESID 88 (V): CA 59.203 59.203 60.539 -1.336 RESID 88 (V): CB 34.159 34.159 33.958 0.201 RESID 88 (V): H 7.900 7.900 8.039 -0.139 RESID 89 (Y): N 117.873 117.873 124.436 -6.563 RESID 89 (Y): HA 4.999 4.999 5.050 -0.051 RESID 89 (Y): C 176.201 176.201 176.009 0.192 RESID 89 (Y): CA 57.535 57.535 57.077 0.458 RESID 89 (Y): CB 41.235 41.235 42.269 -1.034 RESID 89 (Y): H 8.290 8.290 8.819 -0.529 RESID 90 (K): N 121.674 121.674 121.625 0.049 RESID 90 (K): HA 4.519 4.519 4.653 -0.134 RESID 90 (K): C 175.988 175.988 175.154 0.834 RESID 90 (K): CA 55.007 55.007 54.040 0.967 RESID 90 (K): CB 34.091 34.091 34.476 -0.385 RESID 90 (K): H 8.923 8.923 8.748 0.175 N HA C CA CB H RESID 23 (A): ----- -0.408 -3.934 -0.785 1.554 ----- RESID 24 (T): -4.365 -0.165 -1.952 -0.108 0.450 0.103 RESID 25 (E): 0.137 -0.636 0.223 -1.200 -0.101 -0.094 RESID 26 (L): -0.022 -0.040 0.045 -0.308 0.222 0.101 RESID 27 (T): 0.576 ----- ----- ----- ----- -0.086 RESID 28 (P): ----- 0.044 0.664 -0.075 -0.399 ----- RESID 29 (E): -1.918 -0.223 0.713 0.520 -0.518 -0.170 RESID 30 (Q): 0.513 -0.188 0.223 -0.325 0.962 -0.178 RESID 31 (A): -1.693 -0.379 0.193 0.026 -0.352 0.127 RESID 32 (A): -3.653 -0.123 -0.466 -0.377 -0.486 -0.230 RESID 33 (A): -2.280 0.035 -0.913 -1.372 0.331 -0.707 RESID 34 (L): 1.614 0.050 -0.210 -0.118 2.784 0.239 RESID 35 (K): -0.610 0.252 ----- -1.109 ----- -0.138 RESID 36 (P): ----- -0.489 -0.028 0.647 1.361 ----- RESID 37 (Y): -5.048 0.242 -1.358 -1.133 -0.279 0.010 RESID 38 (D): 0.761 -0.181 -1.054 -0.829 0.063 0.164 RESID 39 (R): -0.182 0.481 0.114 -0.031 1.330 0.361 RESID 40 (I): -0.973 0.134 -0.307 -0.906 1.347 0.575 RESID 41 (V): -2.442 -0.027 1.726 -0.236 -0.158 -0.031 RESID 42 (I): 2.570 -0.212 0.470 -0.324 -1.186 0.679 RESID 43 (T): 2.041 1.057 -0.146 -1.329 2.113 0.136 RESID 44 (G): -4.193 ----- 10.280 1.796 ----- -0.292 RESID 45 (R): 0.683 -0.190 -0.516 0.156 -3.548 -0.879 RESID 46 (F): -6.284 ----- ----- ----- ----- -1.390 RESID 47 (N): -5.303 -0.144 0.926 1.760 -2.640 -0.270 RESID 48 (A): -3.648 0.115 1.478 -1.036 1.944 0.275 RESID 49 (I): 1.259 -0.850 0.044 -0.645 -1.129 0.405 RESID 50 (G): 1.414 ----- 0.564 -0.400 ----- 0.135 RESID 51 (D): -1.649 -0.038 0.330 -0.693 0.386 -0.807 RESID 52 (A): 2.643 -1.806 -1.281 -0.716 -0.839 -0.767 RESID 53 (V): -0.701 -0.524 -0.058 0.893 0.491 -0.123 RESID 54 (S): -0.524 -0.098 0.474 -0.030 -0.530 -0.208 RESID 55 (A): 0.461 -0.219 0.999 0.606 0.170 -0.183 RESID 56 (V): 1.010 -0.323 -1.472 -0.679 -1.148 -0.374 RESID 57 (S): -0.612 -0.262 -0.339 -0.914 0.387 -0.149 RESID 58 (R): -5.147 0.029 0.770 -0.250 -0.120 -0.113 RESID 59 (R): 1.073 0.011 -0.521 -0.434 -1.119 -0.215 RESID 60 (A): 0.342 -0.347 0.349 0.190 -1.669 0.551 RESID 61 (D): 0.511 -0.131 2.107 0.796 -1.462 0.293 RESID 62 (K): 4.345 -0.211 -0.003 0.977 -2.797 0.278 RESID 63 (E): -0.103 -0.066 -1.729 -0.512 -1.095 0.070 RESID 64 (G): 1.895 ----- 0.674 0.524 ----- 0.247 RESID 65 (A): 0.547 -0.092 -0.745 -0.081 0.216 0.528 RESID 66 (A): -4.387 0.123 1.716 -0.047 0.891 0.017 RESID 67 (S): -1.828 0.027 -1.168 -0.787 -0.877 -0.053 RESID 68 (F): 0.090 0.411 -1.513 -1.445 0.951 -0.376 RESID 69 (Y): 1.217 0.089 0.890 -0.722 1.136 0.467 RESID 70 (V): 1.361 -0.447 -1.378 0.602 -0.149 0.293 RESID 71 (V): -1.359 -0.706 0.733 0.662 -0.193 0.313 RESID 72 (D): -2.494 -0.187 0.418 1.288 1.778 -0.265 RESID 73 (T): 3.204 -0.207 -0.025 0.191 -0.922 -0.244 RESID 74 (S): 2.524 -0.171 -0.451 0.086 0.109 0.013 RESID 75 (E): 4.735 -0.720 0.638 -0.168 -1.124 -0.149 RESID 76 (F): 4.569 ----- ----- ----- ----- -0.447 RESID 79 (S): ----- -0.081 0.019 -0.391 1.822 ----- RESID 80 (G): -1.871 ----- -0.511 -0.068 ----- 0.701 RESID 81 (N): 0.164 -0.757 0.698 0.486 -2.486 -0.179 RESID 82 (W): 0.073 0.029 1.060 1.644 1.310 -0.130 RESID 83 (R): -5.038 0.451 0.357 0.246 1.407 0.755 RESID 84 (V): 6.136 0.183 -0.697 1.045 0.060 1.025 RESID 85 (V): 3.556 0.001 0.990 -0.564 -1.553 0.016 RESID 86 (A): -0.567 0.071 -0.336 0.229 0.693 0.411 RESID 87 (D): 0.827 0.877 0.820 1.424 0.602 0.458 RESID 88 (V): -4.556 0.434 -0.136 -1.336 0.201 -0.139 RESID 89 (Y): -6.563 -0.051 0.192 0.458 -1.034 -0.529 RESID 90 (K): 0.049 -0.134 0.834 0.967 -0.385 0.175 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 63 Average Difference: 0.429 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 67 Average Difference: 0.100 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.643 ppm Count: 62 Average Difference: -0.153 +/- 1.649 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 63 Average Difference: 0.068 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 58 Average Difference: 0.056 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 63 Average Difference: 0.009 +/- 0.427 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 124.701 1.013 RESID 22 (A): H 7.847 7.847 8.214 -0.367 RESID 23 (A): HA 4.092 4.092 4.628 -0.536 RESID 23 (A): C 173.419 173.419 177.488 -4.069 RESID 23 (A): CA 51.518 51.518 52.367 -0.849 RESID 23 (A): CB 20.627 20.627 19.332 1.295 RESID 24 (T): N 116.995 116.995 121.699 -4.704 RESID 24 (T): HA 4.178 4.178 4.425 -0.247 RESID 24 (T): C 172.092 172.092 173.721 -1.629 RESID 24 (T): CA 62.513 62.513 62.395 0.118 RESID 24 (T): CB 70.299 70.299 70.052 0.247 RESID 24 (T): H 8.348 8.348 8.249 0.099 RESID 25 (E): N 128.063 128.063 125.920 2.143 RESID 25 (E): HA 2.971 2.971 3.276 -0.305 RESID 25 (E): C 176.140 176.140 175.815 0.325 RESID 25 (E): CA 55.053 55.053 55.690 -0.637 RESID 25 (E): CB 29.593 29.593 30.202 -0.609 RESID 25 (E): H 8.518 8.518 8.469 0.049 RESID 26 (L): N 128.014 128.014 128.464 -0.450 RESID 26 (L): HA 4.376 4.376 4.349 0.027 RESID 26 (L): C 177.240 177.240 176.708 0.532 RESID 26 (L): CA 54.104 54.104 54.399 -0.295 RESID 26 (L): CB 43.233 43.233 42.750 0.483 RESID 26 (L): H 8.487 8.487 8.118 0.369 RESID 27 (T): N 110.909 110.909 118.299 -7.390 RESID 27 (T): H 8.052 8.052 8.311 -0.259 RESID 28 (P): HA 3.707 3.707 3.657 0.050 RESID 28 (P): C 179.595 179.595 178.702 0.893 RESID 28 (P): CA 65.752 65.752 65.564 0.188 RESID 28 (P): CB 31.407 31.407 31.712 -0.305 RESID 29 (E): N 116.083 116.083 117.868 -1.785 RESID 29 (E): HA 3.829 3.829 3.983 -0.154 RESID 29 (E): C 179.461 179.461 179.079 0.382 RESID 29 (E): CA 59.728 59.728 59.609 0.119 RESID 29 (E): CB 28.787 28.787 29.003 -0.216 RESID 29 (E): H 8.449 8.449 8.855 -0.406 RESID 30 (Q): N 119.269 119.269 117.864 1.405 RESID 30 (Q): HA 3.823 3.823 4.091 -0.268 RESID 30 (Q): C 178.660 178.660 178.200 0.460 RESID 30 (Q): CA 57.808 57.808 57.679 0.128 RESID 30 (Q): CB 29.581 29.581 28.241 1.340 RESID 30 (Q): H 7.383 7.383 7.655 -0.272 RESID 31 (A): N 120.163 120.163 121.395 -1.232 RESID 31 (A): HA 3.258 3.258 3.722 -0.464 RESID 31 (A): C 179.172 179.172 178.408 0.764 RESID 31 (A): CA 54.221 54.221 54.362 -0.141 RESID 31 (A): CB 17.456 17.456 17.735 -0.279 RESID 31 (A): H 8.037 8.037 7.958 0.078 RESID 32 (A): N 116.614 116.614 119.426 -2.812 RESID 32 (A): HA 3.977 3.977 4.084 -0.107 RESID 32 (A): C 178.159 178.159 179.206 -1.047 RESID 32 (A): CA 53.575 53.575 54.072 -0.497 RESID 32 (A): CB 18.244 18.244 18.849 -0.605 RESID 32 (A): H 7.231 7.231 7.488 -0.257 RESID 33 (A): N 118.162 118.162 120.461 -2.299 RESID 33 (A): HA 4.250 4.250 4.175 0.075 RESID 33 (A): C 176.862 176.862 177.567 -0.705 RESID 33 (A): CA 52.158 52.158 53.480 -1.322 RESID 33 (A): CB 19.637 19.637 19.337 0.300 RESID 33 (A): H 6.941 6.941 7.583 -0.642 RESID 34 (L): N 119.497 119.497 117.393 2.104 RESID 34 (L): HA 4.580 4.580 4.599 -0.019 RESID 34 (L): C 175.517 175.517 175.033 0.484 RESID 34 (L): CA 53.385 53.385 53.400 -0.015 RESID 34 (L): CB 46.147 46.147 44.096 2.051 RESID 34 (L): H 7.353 7.353 7.242 0.111 RESID 35 (K): N 120.623 120.623 120.261 0.362 RESID 35 (K): HA 4.992 4.992 4.832 0.160 RESID 35 (K): CA 52.386 52.386 53.192 -0.806 RESID 35 (K): H 8.474 8.474 8.502 -0.028 RESID 36 (P): HA 3.859 3.859 4.157 -0.298 RESID 36 (P): C 176.599 176.599 176.370 0.229 RESID 36 (P): CA 62.929 62.929 62.409 0.520 RESID 36 (P): CB 32.965 32.965 31.649 1.316 RESID 37 (Y): N 117.338 117.338 120.447 -3.109 RESID 37 (Y): HA 4.793 4.793 4.636 0.157 RESID 37 (Y): C 174.043 174.043 175.581 -1.538 RESID 37 (Y): CA 56.537 56.537 57.446 -0.909 RESID 37 (Y): CB 38.868 38.868 39.501 -0.633 RESID 37 (Y): H 8.514 8.514 8.548 -0.034 RESID 38 (D): N 118.814 118.814 118.157 0.657 RESID 38 (D): HA 4.435 4.435 4.588 -0.153 RESID 38 (D): C 172.619 172.619 173.623 -1.004 RESID 38 (D): CA 52.407 52.407 53.005 -0.598 RESID 38 (D): CB 43.197 43.197 42.977 0.220 RESID 38 (D): H 7.146 7.146 7.068 0.078 RESID 39 (R): N 121.789 121.789 120.897 0.892 RESID 39 (R): HA 5.143 5.143 4.560 0.583 RESID 39 (R): C 175.199 175.199 175.125 0.074 RESID 39 (R): CA 55.216 55.216 54.776 0.440 RESID 39 (R): CB 33.535 33.535 33.472 0.063 RESID 39 (R): H 8.683 8.683 8.242 0.441 RESID 40 (I): N 122.495 122.495 121.134 1.361 RESID 40 (I): HA 4.536 4.536 4.559 -0.023 RESID 40 (I): C 173.378 173.378 173.818 -0.440 RESID 40 (I): CA 59.241 59.241 59.959 -0.718 RESID 40 (I): CB 41.395 41.395 40.695 0.700 RESID 40 (I): H 9.407 9.407 8.766 0.641 RESID 41 (V): N 121.345 121.345 124.313 -2.968 RESID 41 (V): HA 4.909 4.909 4.976 -0.067 RESID 41 (V): C 175.964 175.964 174.694 1.270 RESID 41 (V): CA 60.780 60.780 59.961 0.819 RESID 41 (V): CB 34.265 34.265 33.951 0.314 RESID 41 (V): H 8.162 8.162 8.097 0.065 RESID 42 (I): N 127.439 127.439 124.056 3.383 RESID 42 (I): HA 4.607 4.607 4.752 -0.145 RESID 42 (I): C 174.602 174.602 174.124 0.478 RESID 42 (I): CA 59.121 59.121 59.324 -0.203 RESID 42 (I): CB 41.225 41.225 42.057 -0.832 RESID 42 (I): H 9.216 9.216 8.718 0.498 RESID 43 (T): N 116.415 116.415 112.022 4.393 RESID 43 (T): HA 5.709 5.709 4.474 1.235 RESID 43 (T): C 174.350 174.350 174.478 -0.128 RESID 43 (T): CA 59.016 59.016 59.959 -0.943 RESID 43 (T): CB 71.587 71.587 70.303 1.284 RESID 43 (T): H 8.331 8.331 8.035 0.296 RESID 44 (G): N 108.844 108.844 111.426 -2.582 RESID 44 (G): C 182.523 182.523 172.551 9.972 RESID 44 (G): CA 45.118 45.118 43.146 1.972 RESID 44 (G): H 8.301 8.301 8.033 0.268 RESID 45 (R): N 120.984 120.984 118.700 2.284 RESID 45 (R): HA 4.742 4.742 4.979 -0.237 RESID 45 (R): C 175.296 175.296 175.474 -0.178 RESID 45 (R): CA 54.732 54.732 54.570 0.162 RESID 45 (R): CB 29.624 29.624 34.803 -5.179 RESID 45 (R): H 7.834 7.834 8.182 -0.348 RESID 46 (F): N 121.772 121.772 123.742 -1.970 RESID 46 (F): H 7.522 7.522 8.767 -1.245 RESID 47 (N): N 118.980 118.980 122.612 -3.632 RESID 47 (N): HA 4.515 4.515 4.768 -0.253 RESID 47 (N): C 174.756 174.756 173.995 0.761 RESID 47 (N): CA 54.988 54.988 53.053 1.935 RESID 47 (N): CB 38.817 38.817 41.459 -2.642 RESID 47 (N): H 7.765 7.765 8.333 -0.568 RESID 48 (A): N 118.980 118.980 121.394 -2.414 RESID 48 (A): HA 4.594 4.594 4.530 0.064 RESID 48 (A): C 177.503 177.503 175.597 1.906 RESID 48 (A): CA 50.742 50.742 51.936 -1.194 RESID 48 (A): CB 22.001 22.001 20.308 1.693 RESID 48 (A): H 7.765 7.765 7.525 0.240 RESID 49 (I): N 122.249 122.249 119.666 2.583 RESID 49 (I): HA 3.288 3.288 4.026 -0.738 RESID 49 (I): C 176.947 176.947 177.173 -0.226 RESID 49 (I): CA 62.863 62.863 62.860 0.003 RESID 49 (I): CB 37.336 37.336 38.344 -1.008 RESID 49 (I): H 8.755 8.755 8.258 0.497 RESID 50 (G): N 108.009 108.009 106.957 1.052 RESID 50 (G): C 176.605 176.605 175.986 0.619 RESID 50 (G): CA 46.740 46.740 46.616 0.124 RESID 50 (G): H 8.445 8.445 8.237 0.208 RESID 51 (D): N 119.967 119.967 121.694 -1.727 RESID 51 (D): HA 4.325 4.325 4.278 0.047 RESID 51 (D): C 178.001 178.001 177.651 0.350 RESID 51 (D): CA 56.337 56.337 57.288 -0.951 RESID 51 (D): CB 41.213 41.213 40.812 0.401 RESID 51 (D): H 7.254 7.254 7.964 -0.710 RESID 52 (A): N 124.625 124.625 120.279 4.346 RESID 52 (A): HA 2.278 2.278 3.960 -1.682 RESID 52 (A): C 178.538 178.538 179.364 -0.826 RESID 52 (A): CA 54.040 54.040 54.458 -0.418 RESID 52 (A): CB 17.459 17.459 18.145 -0.687 RESID 52 (A): H 6.887 6.887 8.133 -1.246 RESID 53 (V): N 117.327 117.327 117.980 -0.653 RESID 53 (V): HA 3.091 3.091 3.555 -0.464 RESID 53 (V): C 178.081 178.081 177.862 0.219 RESID 53 (V): CA 67.040 67.040 66.252 0.788 RESID 53 (V): CB 31.204 31.204 31.350 -0.146 RESID 53 (V): H 7.969 7.969 7.696 0.273 RESID 54 (S): N 115.334 115.334 115.830 -0.496 RESID 54 (S): HA 4.059 4.059 4.080 -0.021 RESID 54 (S): C 176.539 176.539 175.840 0.699 RESID 54 (S): CA 61.625 61.625 61.580 0.045 RESID 54 (S): CB 62.402 62.402 62.803 -0.401 RESID 54 (S): H 7.768 7.768 8.058 -0.290 RESID 55 (A): N 123.563 123.563 123.978 -0.415 RESID 55 (A): HA 3.973 3.973 4.065 -0.092 RESID 55 (A): C 180.700 180.700 179.541 1.159 RESID 55 (A): CA 55.004 55.004 54.733 0.271 RESID 55 (A): CB 18.336 18.336 18.064 0.272 RESID 55 (A): H 7.195 7.195 7.382 -0.187 RESID 56 (V): N 120.853 120.853 119.611 1.242 RESID 56 (V): HA 3.057 3.057 3.404 -0.347 RESID 56 (V): C 176.088 176.088 177.558 -1.470 RESID 56 (V): CA 65.917 65.917 67.024 -1.107 RESID 56 (V): CB 30.315 30.315 31.358 -1.043 RESID 56 (V): H 7.686 7.686 7.994 -0.308 RESID 57 (S): N 113.822 113.822 113.705 0.117 RESID 57 (S): HA 3.169 3.169 3.684 -0.515 RESID 57 (S): C 176.321 176.321 176.567 -0.246 RESID 57 (S): CA 60.743 60.743 61.163 -0.420 RESID 57 (S): CB 63.101 63.101 62.975 0.126 RESID 57 (S): H 7.738 7.738 7.658 0.080 RESID 58 (R): N 116.993 116.993 121.299 -4.306 RESID 58 (R): HA 4.018 4.018 4.068 -0.050 RESID 58 (R): C 178.921 178.921 178.431 0.490 RESID 58 (R): CA 59.084 59.084 59.142 -0.058 RESID 58 (R): CB 30.055 30.055 30.082 -0.027 RESID 58 (R): H 7.576 7.576 7.794 -0.218 RESID 59 (R): N 120.229 120.229 119.374 0.855 RESID 59 (R): HA 4.090 4.090 4.022 0.068 RESID 59 (R): C 177.979 177.979 178.572 -0.593 RESID 59 (R): CA 57.444 57.444 58.337 -0.894 RESID 59 (R): CB 28.379 28.379 29.455 -1.076 RESID 59 (R): H 7.570 7.570 7.903 -0.333 RESID 60 (A): N 121.756 121.756 120.993 0.763 RESID 60 (A): HA 3.671 3.671 4.060 -0.389 RESID 60 (A): C 179.172 179.172 178.745 0.427 RESID 60 (A): CA 55.524 55.524 55.141 0.383 RESID 60 (A): CB 16.703 16.703 18.421 -1.718 RESID 60 (A): H 8.696 8.696 8.183 0.513 RESID 61 (D): N 118.500 118.500 117.621 0.879 RESID 61 (D): HA 4.385 4.385 4.484 -0.099 RESID 61 (D): C 180.565 180.565 178.523 2.042 RESID 61 (D): CA 57.523 57.523 56.757 0.766 RESID 61 (D): CB 39.649 39.649 41.087 -1.438 RESID 61 (D): H 8.137 8.137 8.011 0.126 RESID 62 (K): N 122.101 122.101 118.229 3.872 RESID 62 (K): HA 3.952 3.952 4.195 -0.243 RESID 62 (K): C 178.554 178.554 178.565 -0.011 RESID 62 (K): CA 59.099 59.099 58.268 0.831 RESID 62 (K): CB 29.473 29.473 32.431 -2.958 RESID 62 (K): H 8.024 8.024 7.703 0.321 RESID 63 (E): N 116.090 116.090 117.097 -1.007 RESID 63 (E): HA 4.344 4.344 4.412 -0.068 RESID 63 (E): C 176.266 176.266 177.190 -0.924 RESID 63 (E): CA 55.750 55.750 56.388 -0.638 RESID 63 (E): CB 29.418 29.418 30.398 -0.980 RESID 63 (E): H 7.834 7.834 8.031 -0.197 RESID 64 (G): N 108.817 108.817 106.380 2.437 RESID 64 (G): C 174.442 174.442 174.144 0.298 RESID 64 (G): CA 45.605 45.605 45.397 0.208 RESID 64 (G): H 7.934 7.934 7.504 0.430 RESID 65 (A): N 123.776 123.776 123.593 0.183 RESID 65 (A): HA 4.380 4.380 4.357 0.023 RESID 65 (A): C 176.492 176.492 177.715 -1.223 RESID 65 (A): CA 52.121 52.121 52.148 -0.027 RESID 65 (A): CB 20.247 20.247 19.573 0.674 RESID 65 (A): H 8.271 8.271 7.715 0.556 RESID 66 (A): N 122.824 122.824 127.668 -4.844 RESID 66 (A): HA 4.412 4.412 4.097 0.315 RESID 66 (A): C 179.038 179.038 177.508 1.530 RESID 66 (A): CA 53.490 53.490 54.363 -0.873 RESID 66 (A): CB 20.555 20.555 19.358 1.197 RESID 66 (A): H 8.464 8.464 8.448 0.016 RESID 67 (S): N 109.756 109.756 110.238 -0.482 RESID 67 (S): HA 5.646 5.646 5.737 -0.091 RESID 67 (S): C 172.183 172.183 173.037 -0.854 RESID 67 (S): CA 56.725 56.725 57.340 -0.615 RESID 67 (S): CB 66.381 66.381 67.027 -0.646 RESID 67 (S): H 8.034 8.034 7.827 0.207 RESID 68 (F): N 116.125 116.125 116.044 0.081 RESID 68 (F): HA 6.023 6.023 5.829 0.194 RESID 68 (F): C 171.221 171.221 173.037 -1.816 RESID 68 (F): CA 55.671 55.671 56.247 -0.576 RESID 68 (F): CB 42.915 42.915 42.526 0.389 RESID 68 (F): H 8.534 8.534 8.804 -0.270 RESID 69 (Y): N 120.475 120.475 119.083 1.392 RESID 69 (Y): HA 4.764 4.764 4.857 -0.093 RESID 69 (Y): C 174.446 174.446 173.705 0.741 RESID 69 (Y): CA 57.026 57.026 57.962 -0.935 RESID 69 (Y): CB 43.495 43.495 42.337 1.158 RESID 69 (Y): H 9.297 9.297 9.087 0.210 RESID 70 (V): N 129.114 129.114 127.414 1.700 RESID 70 (V): HA 3.725 3.725 3.967 -0.242 RESID 70 (V): C 174.122 174.122 176.259 -2.137 RESID 70 (V): CA 64.325 64.325 63.681 0.644 RESID 70 (V): CB 30.659 30.659 31.119 -0.459 RESID 70 (V): H 8.700 8.700 8.614 0.086 RESID 71 (V): N 126.782 126.782 125.118 1.664 RESID 71 (V): HA 3.801 3.801 4.399 -0.598 RESID 71 (V): C 176.347 176.347 175.817 0.530 RESID 71 (V): CA 62.922 62.922 62.600 0.322 RESID 71 (V): CB 33.335 33.335 33.018 0.317 RESID 71 (V): H 8.616 8.616 8.244 0.372 RESID 72 (D): N 117.539 117.539 120.015 -2.476 RESID 72 (D): HA 4.762 4.762 4.953 -0.191 RESID 72 (D): C 174.304 174.304 173.989 0.315 RESID 72 (D): CA 54.801 54.801 54.308 0.493 RESID 72 (D): CB 45.056 45.056 43.833 1.223 RESID 72 (D): H 7.582 7.582 8.033 -0.451 RESID 73 (T): N 116.553 116.553 116.394 0.159 RESID 73 (T): HA 5.001 5.001 4.928 0.073 RESID 73 (T): C 173.416 173.416 173.526 -0.110 RESID 73 (T): CA 60.724 60.724 61.169 -0.445 RESID 73 (T): CB 70.966 70.966 71.288 -0.322 RESID 73 (T): H 8.015 8.015 8.275 -0.260 RESID 74 (S): N 117.369 117.369 121.200 -3.831 RESID 74 (S): HA 4.569 4.569 4.757 -0.188 RESID 74 (S): C 172.077 172.077 173.499 -1.422 RESID 74 (S): CA 57.853 57.853 57.264 0.589 RESID 74 (S): CB 65.692 65.692 63.963 1.729 RESID 74 (S): H 8.669 8.669 8.427 0.242 RESID 75 (E): N 124.926 124.926 125.792 -0.866 RESID 75 (E): HA 4.028 4.028 4.487 -0.459 RESID 75 (E): C 176.203 176.203 175.849 0.354 RESID 75 (E): CA 55.403 55.403 55.712 -0.308 RESID 75 (E): CB 30.490 30.490 30.476 0.014 RESID 75 (E): H 8.363 8.363 8.570 -0.207 RESID 76 (F): N 123.612 123.612 117.075 6.537 RESID 76 (F): H 8.165 8.165 8.702 -0.537 RESID 79 (S): HA 4.231 4.231 4.332 -0.102 RESID 79 (S): C 175.491 175.491 175.302 0.189 RESID 79 (S): CA 59.249 59.249 59.874 -0.625 RESID 79 (S): CB 64.551 64.551 61.851 2.700 RESID 80 (G): N 112.788 112.788 113.941 -1.153 RESID 80 (G): C 173.159 173.159 173.063 0.096 RESID 80 (G): CA 45.591 45.591 45.718 -0.127 RESID 80 (G): H 9.057 9.057 8.557 0.500 RESID 81 (N): N 118.191 118.191 117.926 0.265 RESID 81 (N): HA 5.014 5.014 5.419 -0.405 RESID 81 (N): C 174.456 174.456 173.646 0.810 RESID 81 (N): CA 52.749 52.749 52.777 -0.028 RESID 81 (N): CB 39.791 39.791 42.524 -2.733 RESID 81 (N): H 7.771 7.771 7.934 -0.163 RESID 82 (W): N 121.855 121.855 123.138 -1.283 RESID 82 (W): HA 5.224 5.224 5.301 -0.077 RESID 82 (W): C 175.336 175.336 175.114 0.222 RESID 82 (W): CA 56.205 56.205 54.217 1.988 RESID 82 (W): CB 32.840 32.840 29.788 3.052 RESID 82 (W): H 9.138 9.138 8.449 0.689 RESID 83 (R): N 121.329 121.329 123.927 -2.598 RESID 83 (R): HA 5.163 5.163 4.261 0.902 RESID 83 (R): C 175.012 175.012 174.527 0.485 RESID 83 (R): CA 55.111 55.111 55.640 -0.529 RESID 83 (R): CB 32.912 32.912 30.755 2.157 RESID 83 (R): H 9.080 9.080 8.511 0.569 RESID 84 (V): N 128.424 128.424 123.174 5.250 RESID 84 (V): HA 4.746 4.746 4.379 0.367 RESID 84 (V): C 173.087 173.087 174.570 -1.483 RESID 84 (V): CA 60.910 60.910 61.509 -0.599 RESID 84 (V): CB 34.156 34.156 33.897 0.259 RESID 84 (V): H 9.442 9.442 8.168 1.274 RESID 85 (V): N 126.897 126.897 128.845 -1.948 RESID 85 (V): HA 4.742 4.742 4.458 0.284 RESID 85 (V): C 175.225 175.225 174.255 0.970 RESID 85 (V): CA 60.627 60.627 61.611 -0.984 RESID 85 (V): CB 34.130 34.130 32.981 1.149 RESID 85 (V): H 8.697 8.697 8.325 0.372 RESID 86 (A): N 128.589 128.589 130.078 -1.489 RESID 86 (A): HA 5.353 5.353 5.078 0.275 RESID 86 (A): C 174.893 174.893 175.022 -0.129 RESID 86 (A): CA 50.509 50.509 50.526 -0.018 RESID 86 (A): CB 23.493 23.493 22.897 0.596 RESID 86 (A): H 9.346 9.346 8.869 0.477 RESID 87 (D): N 124.072 124.072 123.247 0.825 RESID 87 (D): HA 5.532 5.532 4.901 0.631 RESID 87 (D): C 176.231 176.231 175.615 0.616 RESID 87 (D): CA 54.220 54.220 54.821 -0.601 RESID 87 (D): CB 42.819 42.819 43.326 -0.507 RESID 87 (D): H 8.803 8.803 8.313 0.490 RESID 88 (V): N 111.577 111.577 114.674 -3.097 RESID 88 (V): HA 5.172 5.172 4.988 0.184 RESID 88 (V): C 173.940 173.940 174.314 -0.374 RESID 88 (V): CA 59.203 59.203 60.374 -1.171 RESID 88 (V): CB 34.159 34.159 34.343 -0.184 RESID 88 (V): H 7.900 7.900 8.296 -0.396 RESID 89 (Y): N 117.873 117.873 122.943 -5.070 RESID 89 (Y): HA 4.999 4.999 5.049 -0.050 RESID 89 (Y): C 176.201 176.201 175.157 1.044 RESID 89 (Y): CA 57.535 57.535 56.609 0.926 RESID 89 (Y): CB 41.235 41.235 41.311 -0.076 RESID 89 (Y): H 8.290 8.290 9.151 -0.861 RESID 90 (K): N 121.674 121.674 125.758 -4.084 RESID 90 (K): HA 4.519 4.519 4.377 0.142 RESID 90 (K): C 175.988 175.988 175.696 0.292 RESID 90 (K): CA 55.007 55.007 54.698 0.309 RESID 90 (K): CB 34.091 34.091 32.564 1.527 RESID 90 (K): H 8.923 8.923 8.687 0.236 N HA C CA CB H RESID 23 (A): ----- -0.536 -4.069 -0.849 1.295 ----- RESID 24 (T): -4.704 -0.247 -1.629 0.118 0.247 0.099 RESID 25 (E): 2.143 -0.305 0.325 -0.637 -0.609 0.049 RESID 26 (L): -0.450 0.027 0.532 -0.295 0.483 0.369 RESID 27 (T): -7.390 ----- ----- ----- ----- -0.259 RESID 28 (P): ----- 0.050 0.893 0.188 -0.305 ----- RESID 29 (E): -1.785 -0.154 0.382 0.119 -0.216 -0.406 RESID 30 (Q): 1.405 -0.268 0.460 0.128 1.340 -0.272 RESID 31 (A): -1.232 -0.464 0.764 -0.141 -0.279 0.078 RESID 32 (A): -2.812 -0.107 -1.047 -0.497 -0.605 -0.257 RESID 33 (A): -2.299 0.075 -0.705 -1.322 0.300 -0.642 RESID 34 (L): 2.104 -0.019 0.484 -0.015 2.051 0.111 RESID 35 (K): 0.362 0.160 ----- -0.806 ----- -0.028 RESID 36 (P): ----- -0.298 0.229 0.520 1.316 ----- RESID 37 (Y): -3.109 0.157 -1.538 -0.909 -0.633 -0.034 RESID 38 (D): 0.657 -0.153 -1.004 -0.598 0.220 0.078 RESID 39 (R): 0.892 0.583 0.074 0.440 0.063 0.441 RESID 40 (I): 1.361 -0.023 -0.440 -0.718 0.700 0.641 RESID 41 (V): -2.968 -0.067 1.270 0.819 0.314 0.065 RESID 42 (I): 3.383 -0.145 0.478 -0.203 -0.832 0.498 RESID 43 (T): 4.393 1.235 -0.128 -0.943 1.284 0.296 RESID 44 (G): -2.582 ----- 9.972 1.972 ----- 0.268 RESID 45 (R): 2.284 -0.237 -0.178 0.162 -5.179 -0.348 RESID 46 (F): -1.970 ----- ----- ----- ----- -1.245 RESID 47 (N): -3.632 -0.253 0.761 1.935 -2.642 -0.568 RESID 48 (A): -2.414 0.064 1.906 -1.194 1.693 0.240 RESID 49 (I): 2.583 -0.738 -0.226 0.003 -1.008 0.497 RESID 50 (G): 1.052 ----- 0.619 0.124 ----- 0.208 RESID 51 (D): -1.727 0.047 0.350 -0.951 0.401 -0.710 RESID 52 (A): 4.346 -1.682 -0.826 -0.418 -0.687 -1.246 RESID 53 (V): -0.653 -0.464 0.219 0.788 -0.146 0.273 RESID 54 (S): -0.496 -0.021 0.699 0.045 -0.401 -0.290 RESID 55 (A): -0.415 -0.092 1.159 0.271 0.272 -0.187 RESID 56 (V): 1.242 -0.347 -1.470 -1.107 -1.043 -0.308 RESID 57 (S): 0.117 -0.515 -0.246 -0.420 0.126 0.080 RESID 58 (R): -4.306 -0.050 0.490 -0.058 -0.027 -0.218 RESID 59 (R): 0.855 0.068 -0.593 -0.894 -1.076 -0.333 RESID 60 (A): 0.763 -0.389 0.427 0.383 -1.718 0.513 RESID 61 (D): 0.879 -0.099 2.042 0.766 -1.438 0.126 RESID 62 (K): 3.872 -0.243 -0.011 0.831 -2.958 0.321 RESID 63 (E): -1.007 -0.068 -0.924 -0.638 -0.980 -0.197 RESID 64 (G): 2.437 ----- 0.298 0.208 ----- 0.430 RESID 65 (A): 0.183 0.023 -1.223 -0.027 0.674 0.556 RESID 66 (A): -4.844 0.315 1.530 -0.873 1.197 0.016 RESID 67 (S): -0.482 -0.091 -0.854 -0.615 -0.646 0.207 RESID 68 (F): 0.081 0.194 -1.816 -0.576 0.389 -0.270 RESID 69 (Y): 1.392 -0.093 0.741 -0.935 1.158 0.210 RESID 70 (V): 1.700 -0.242 -2.137 0.644 -0.459 0.086 RESID 71 (V): 1.664 -0.598 0.530 0.322 0.317 0.372 RESID 72 (D): -2.476 -0.191 0.315 0.493 1.223 -0.451 RESID 73 (T): 0.159 0.073 -0.110 -0.445 -0.322 -0.260 RESID 74 (S): -3.831 -0.188 -1.422 0.589 1.729 0.242 RESID 75 (E): -0.866 -0.459 0.354 -0.308 0.014 -0.207 RESID 76 (F): 6.537 ----- ----- ----- ----- -0.537 RESID 79 (S): ----- -0.102 0.189 -0.625 2.700 ----- RESID 80 (G): -1.153 ----- 0.096 -0.127 ----- 0.500 RESID 81 (N): 0.265 -0.405 0.810 -0.028 -2.733 -0.163 RESID 82 (W): -1.283 -0.077 0.222 1.988 3.052 0.689 RESID 83 (R): -2.598 0.902 0.485 -0.529 2.157 0.569 RESID 84 (V): 5.250 0.367 -1.483 -0.599 0.259 1.274 RESID 85 (V): -1.948 0.284 0.970 -0.984 1.149 0.372 RESID 86 (A): -1.489 0.275 -0.129 -0.018 0.596 0.477 RESID 87 (D): 0.825 0.631 0.616 -0.601 -0.507 0.490 RESID 88 (V): -3.097 0.184 -0.374 -1.171 -0.184 -0.396 RESID 89 (Y): -5.070 -0.050 1.044 0.926 -0.076 -0.861 RESID 90 (K): -4.084 0.142 0.292 0.309 1.527 0.236 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 63 Average Difference: 0.365 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 67 Average Difference: 0.075 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.631 ppm Count: 62 Average Difference: -0.136 +/- 1.638 ppm DATA CS_STAT_INFO CA RMS: 0.746 ppm Count: 63 Average Difference: 0.111 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 58 Average Difference: -0.044 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 63 Average Difference: -0.015 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.998 1.716 RESID 22 (A): H 7.847 7.847 8.163 -0.316 RESID 23 (A): HA 4.092 4.092 4.444 -0.352 RESID 23 (A): C 173.419 173.419 177.220 -3.801 RESID 23 (A): CA 51.518 51.518 52.701 -1.183 RESID 23 (A): CB 20.627 20.627 18.541 2.086 RESID 24 (T): N 116.995 116.995 120.552 -3.557 RESID 24 (T): HA 4.178 4.178 4.350 -0.172 RESID 24 (T): C 172.092 172.092 173.460 -1.368 RESID 24 (T): CA 62.513 62.513 62.206 0.307 RESID 24 (T): CB 70.299 70.299 70.176 0.123 RESID 24 (T): H 8.348 8.348 8.163 0.185 RESID 25 (E): N 128.063 128.063 126.005 2.058 RESID 25 (E): HA 2.971 2.971 3.622 -0.651 RESID 25 (E): C 176.140 176.140 175.661 0.479 RESID 25 (E): CA 55.053 55.053 55.590 -0.537 RESID 25 (E): CB 29.593 29.593 30.224 -0.631 RESID 25 (E): H 8.518 8.518 8.432 0.086 RESID 26 (L): N 128.014 128.014 128.945 -0.931 RESID 26 (L): HA 4.376 4.376 4.546 -0.170 RESID 26 (L): C 177.240 177.240 177.421 -0.181 RESID 26 (L): CA 54.104 54.104 53.989 0.115 RESID 26 (L): CB 43.233 43.233 43.381 -0.148 RESID 26 (L): H 8.487 8.487 8.254 0.233 RESID 27 (T): N 110.909 110.909 118.419 -7.510 RESID 27 (T): H 8.052 8.052 8.537 -0.485 RESID 28 (P): HA 3.707 3.707 3.595 0.112 RESID 28 (P): C 179.595 179.595 178.624 0.971 RESID 28 (P): CA 65.752 65.752 66.021 -0.269 RESID 28 (P): CB 31.407 31.407 31.655 -0.248 RESID 29 (E): N 116.083 116.083 116.939 -0.856 RESID 29 (E): HA 3.829 3.829 3.949 -0.120 RESID 29 (E): C 179.461 179.461 179.046 0.415 RESID 29 (E): CA 59.728 59.728 59.788 -0.060 RESID 29 (E): CB 28.787 28.787 28.960 -0.173 RESID 29 (E): H 8.449 8.449 8.734 -0.285 RESID 30 (Q): N 119.269 119.269 118.834 0.435 RESID 30 (Q): HA 3.823 3.823 3.984 -0.161 RESID 30 (Q): C 178.660 178.660 178.272 0.388 RESID 30 (Q): CA 57.808 57.808 58.447 -0.638 RESID 30 (Q): CB 29.581 29.581 28.310 1.271 RESID 30 (Q): H 7.383 7.383 7.464 -0.081 RESID 31 (A): N 120.163 120.163 121.068 -0.905 RESID 31 (A): HA 3.258 3.258 3.808 -0.550 RESID 31 (A): C 179.172 179.172 178.490 0.682 RESID 31 (A): CA 54.221 54.221 54.266 -0.045 RESID 31 (A): CB 17.456 17.456 17.768 -0.312 RESID 31 (A): H 8.037 8.037 7.969 0.068 RESID 32 (A): N 116.614 116.614 119.677 -3.063 RESID 32 (A): HA 3.977 3.977 4.060 -0.083 RESID 32 (A): C 178.159 178.159 179.120 -0.961 RESID 32 (A): CA 53.575 53.575 54.290 -0.715 RESID 32 (A): CB 18.244 18.244 18.796 -0.552 RESID 32 (A): H 7.231 7.231 7.415 -0.184 RESID 33 (A): N 118.162 118.162 121.260 -3.098 RESID 33 (A): HA 4.250 4.250 4.215 0.035 RESID 33 (A): C 176.862 176.862 178.022 -1.160 RESID 33 (A): CA 52.158 52.158 53.319 -1.161 RESID 33 (A): CB 19.637 19.637 19.371 0.266 RESID 33 (A): H 6.941 6.941 7.591 -0.650 RESID 34 (L): N 119.497 119.497 118.597 0.900 RESID 34 (L): HA 4.580 4.580 4.412 0.168 RESID 34 (L): C 175.517 175.517 175.305 0.212 RESID 34 (L): CA 53.385 53.385 54.042 -0.658 RESID 34 (L): CB 46.147 46.147 43.032 3.115 RESID 34 (L): H 7.353 7.353 7.622 -0.269 RESID 35 (K): N 120.623 120.623 120.264 0.359 RESID 35 (K): HA 4.992 4.992 4.789 0.203 RESID 35 (K): CA 52.386 52.386 53.001 -0.615 RESID 35 (K): H 8.474 8.474 8.494 -0.020 RESID 36 (P): HA 3.859 3.859 4.128 -0.269 RESID 36 (P): C 176.599 176.599 176.601 -0.002 RESID 36 (P): CA 62.929 62.929 62.285 0.644 RESID 36 (P): CB 32.965 32.965 31.666 1.299 RESID 37 (Y): N 117.338 117.338 118.807 -1.469 RESID 37 (Y): HA 4.793 4.793 4.609 0.184 RESID 37 (Y): C 174.043 174.043 175.523 -1.480 RESID 37 (Y): CA 56.537 56.537 57.462 -0.925 RESID 37 (Y): CB 38.868 38.868 39.314 -0.446 RESID 37 (Y): H 8.514 8.514 8.241 0.273 RESID 38 (D): N 118.814 118.814 118.382 0.432 RESID 38 (D): HA 4.435 4.435 4.610 -0.175 RESID 38 (D): C 172.619 172.619 173.579 -0.960 RESID 38 (D): CA 52.407 52.407 53.282 -0.875 RESID 38 (D): CB 43.197 43.197 43.114 0.083 RESID 38 (D): H 7.146 7.146 6.956 0.190 RESID 39 (R): N 121.789 121.789 121.778 0.011 RESID 39 (R): HA 5.143 5.143 4.691 0.452 RESID 39 (R): C 175.199 175.199 175.308 -0.109 RESID 39 (R): CA 55.216 55.216 54.970 0.246 RESID 39 (R): CB 33.535 33.535 32.677 0.858 RESID 39 (R): H 8.683 8.683 8.311 0.372 RESID 40 (I): N 122.495 122.495 123.243 -0.748 RESID 40 (I): HA 4.536 4.536 4.462 0.074 RESID 40 (I): C 173.378 173.378 174.017 -0.639 RESID 40 (I): CA 59.241 59.241 60.325 -1.084 RESID 40 (I): CB 41.395 41.395 39.517 1.878 RESID 40 (I): H 9.407 9.407 8.652 0.755 RESID 41 (V): N 121.345 121.345 123.549 -2.204 RESID 41 (V): HA 4.909 4.909 4.789 0.120 RESID 41 (V): C 175.964 175.964 175.639 0.325 RESID 41 (V): CA 60.780 60.780 60.498 0.282 RESID 41 (V): CB 34.265 34.265 34.180 0.085 RESID 41 (V): H 8.162 8.162 8.036 0.127 RESID 42 (I): N 127.439 127.439 123.311 4.128 RESID 42 (I): HA 4.607 4.607 4.762 -0.155 RESID 42 (I): C 174.602 174.602 174.506 0.096 RESID 42 (I): CA 59.121 59.121 59.235 -0.114 RESID 42 (I): CB 41.225 41.225 41.755 -0.530 RESID 42 (I): H 9.216 9.216 8.839 0.377 RESID 43 (T): N 116.415 116.415 115.180 1.235 RESID 43 (T): HA 5.709 5.709 4.908 0.801 RESID 43 (T): C 174.350 174.350 173.916 0.434 RESID 43 (T): CA 59.016 59.016 60.631 -1.615 RESID 43 (T): CB 71.587 71.587 69.695 1.892 RESID 43 (T): H 8.331 8.331 8.169 0.162 RESID 44 (G): N 108.844 108.844 112.120 -3.276 RESID 44 (G): C 182.523 182.523 171.950 10.573 RESID 44 (G): CA 45.118 45.118 43.247 1.871 RESID 44 (G): H 8.301 8.301 8.470 -0.169 RESID 45 (R): N 120.984 120.984 121.037 -0.053 RESID 45 (R): HA 4.742 4.742 4.899 -0.157 RESID 45 (R): C 175.296 175.296 176.214 -0.918 RESID 45 (R): CA 54.732 54.732 54.705 0.027 RESID 45 (R): CB 29.624 29.624 32.816 -3.192 RESID 45 (R): H 7.834 7.834 8.263 -0.429 RESID 46 (F): N 121.772 121.772 126.744 -4.972 RESID 46 (F): H 7.522 7.522 8.665 -1.143 RESID 47 (N): N 118.980 118.980 124.763 -5.783 RESID 47 (N): HA 4.515 4.515 4.685 -0.170 RESID 47 (N): C 174.756 174.756 173.770 0.986 RESID 47 (N): CA 54.988 54.988 53.199 1.789 RESID 47 (N): CB 38.817 38.817 41.106 -2.289 RESID 47 (N): H 7.765 7.765 8.270 -0.505 RESID 48 (A): N 118.980 118.980 122.030 -3.050 RESID 48 (A): HA 4.594 4.594 4.520 0.074 RESID 48 (A): C 177.503 177.503 176.453 1.050 RESID 48 (A): CA 50.742 50.742 51.922 -1.179 RESID 48 (A): CB 22.001 22.001 20.113 1.888 RESID 48 (A): H 7.765 7.765 7.674 0.091 RESID 49 (I): N 122.249 122.249 120.772 1.477 RESID 49 (I): HA 3.288 3.288 4.217 -0.929 RESID 49 (I): C 176.947 176.947 177.149 -0.202 RESID 49 (I): CA 62.863 62.863 63.286 -0.423 RESID 49 (I): CB 37.336 37.336 38.249 -0.913 RESID 49 (I): H 8.755 8.755 8.447 0.308 RESID 50 (G): N 108.009 108.009 106.346 1.663 RESID 50 (G): C 176.605 176.605 176.318 0.287 RESID 50 (G): CA 46.740 46.740 47.274 -0.534 RESID 50 (G): H 8.445 8.445 8.433 0.012 RESID 51 (D): N 119.967 119.967 121.573 -1.606 RESID 51 (D): HA 4.325 4.325 4.322 0.003 RESID 51 (D): C 178.001 178.001 177.760 0.241 RESID 51 (D): CA 56.337 56.337 57.104 -0.767 RESID 51 (D): CB 41.213 41.213 40.762 0.451 RESID 51 (D): H 7.254 7.254 8.301 -1.047 RESID 52 (A): N 124.625 124.625 121.533 3.092 RESID 52 (A): HA 2.278 2.278 4.039 -1.761 RESID 52 (A): C 178.538 178.538 179.714 -1.176 RESID 52 (A): CA 54.040 54.040 54.608 -0.568 RESID 52 (A): CB 17.459 17.459 18.294 -0.835 RESID 52 (A): H 6.887 6.887 7.513 -0.626 RESID 53 (V): N 117.327 117.327 118.136 -0.809 RESID 53 (V): HA 3.091 3.091 3.457 -0.366 RESID 53 (V): C 178.081 178.081 177.846 0.235 RESID 53 (V): CA 67.040 67.040 66.615 0.425 RESID 53 (V): CB 31.204 31.204 31.515 -0.311 RESID 53 (V): H 7.969 7.969 8.274 -0.305 RESID 54 (S): N 115.334 115.334 115.282 0.052 RESID 54 (S): HA 4.059 4.059 4.048 0.011 RESID 54 (S): C 176.539 176.539 175.820 0.719 RESID 54 (S): CA 61.625 61.625 61.614 0.011 RESID 54 (S): CB 62.402 62.402 62.865 -0.463 RESID 54 (S): H 7.768 7.768 7.998 -0.230 RESID 55 (A): N 123.563 123.563 124.210 -0.647 RESID 55 (A): HA 3.973 3.973 4.089 -0.116 RESID 55 (A): C 180.700 180.700 179.695 1.005 RESID 55 (A): CA 55.004 55.004 54.926 0.078 RESID 55 (A): CB 18.336 18.336 18.111 0.225 RESID 55 (A): H 7.195 7.195 7.422 -0.227 RESID 56 (V): N 120.853 120.853 118.669 2.184 RESID 56 (V): HA 3.057 3.057 3.482 -0.425 RESID 56 (V): C 176.088 176.088 177.636 -1.548 RESID 56 (V): CA 65.917 65.917 66.025 -0.108 RESID 56 (V): CB 30.315 30.315 30.459 -0.144 RESID 56 (V): H 7.686 7.686 8.130 -0.444 RESID 57 (S): N 113.822 113.822 115.920 -2.098 RESID 57 (S): HA 3.169 3.169 3.898 -0.729 RESID 57 (S): C 176.321 176.321 176.857 -0.536 RESID 57 (S): CA 60.743 60.743 61.948 -1.205 RESID 57 (S): CB 63.101 63.101 62.913 0.188 RESID 57 (S): H 7.738 7.738 8.146 -0.408 RESID 58 (R): N 116.993 116.993 120.249 -3.256 RESID 58 (R): HA 4.018 4.018 4.322 -0.304 RESID 58 (R): C 178.921 178.921 179.227 -0.306 RESID 58 (R): CA 59.084 59.084 58.070 1.014 RESID 58 (R): CB 30.055 30.055 29.555 0.500 RESID 58 (R): H 7.576 7.576 8.035 -0.459 RESID 59 (R): N 120.229 120.229 120.194 0.035 RESID 59 (R): HA 4.090 4.090 4.008 0.082 RESID 59 (R): C 177.979 177.979 178.258 -0.279 RESID 59 (R): CA 57.444 57.444 58.671 -1.227 RESID 59 (R): CB 28.379 28.379 29.649 -1.270 RESID 59 (R): H 7.570 7.570 7.723 -0.153 RESID 60 (A): N 121.756 121.756 121.506 0.250 RESID 60 (A): HA 3.671 3.671 4.072 -0.401 RESID 60 (A): C 179.172 179.172 179.332 -0.160 RESID 60 (A): CA 55.524 55.524 54.982 0.542 RESID 60 (A): CB 16.703 16.703 18.303 -1.600 RESID 60 (A): H 8.696 8.696 7.888 0.808 RESID 61 (D): N 118.500 118.500 118.542 -0.042 RESID 61 (D): HA 4.385 4.385 4.442 -0.057 RESID 61 (D): C 180.565 180.565 178.399 2.166 RESID 61 (D): CA 57.523 57.523 57.353 0.170 RESID 61 (D): CB 39.649 39.649 40.734 -1.085 RESID 61 (D): H 8.137 8.137 8.419 -0.282 RESID 62 (K): N 122.101 122.101 117.868 4.233 RESID 62 (K): HA 3.952 3.952 4.232 -0.280 RESID 62 (K): C 178.554 178.554 178.698 -0.144 RESID 62 (K): CA 59.099 59.099 57.110 1.989 RESID 62 (K): CB 29.473 29.473 32.324 -2.851 RESID 62 (K): H 8.024 8.024 7.567 0.457 RESID 63 (E): N 116.090 116.090 116.910 -0.820 RESID 63 (E): HA 4.344 4.344 4.488 -0.144 RESID 63 (E): C 176.266 176.266 177.468 -1.202 RESID 63 (E): CA 55.750 55.750 55.909 -0.159 RESID 63 (E): CB 29.418 29.418 29.976 -0.558 RESID 63 (E): H 7.834 7.834 8.043 -0.209 RESID 64 (G): N 108.817 108.817 107.270 1.547 RESID 64 (G): C 174.442 174.442 174.022 0.420 RESID 64 (G): CA 45.605 45.605 45.284 0.321 RESID 64 (G): H 7.934 7.934 7.679 0.255 RESID 65 (A): N 123.776 123.776 122.981 0.795 RESID 65 (A): HA 4.380 4.380 4.579 -0.199 RESID 65 (A): C 176.492 176.492 177.154 -0.662 RESID 65 (A): CA 52.121 52.121 51.913 0.208 RESID 65 (A): CB 20.247 20.247 19.789 0.458 RESID 65 (A): H 8.271 8.271 7.778 0.493 RESID 66 (A): N 122.824 122.824 127.867 -5.043 RESID 66 (A): HA 4.412 4.412 4.234 0.178 RESID 66 (A): C 179.038 179.038 177.232 1.806 RESID 66 (A): CA 53.490 53.490 53.990 -0.500 RESID 66 (A): CB 20.555 20.555 19.537 1.018 RESID 66 (A): H 8.464 8.464 8.551 -0.087 RESID 67 (S): N 109.756 109.756 111.388 -1.632 RESID 67 (S): HA 5.646 5.646 5.708 -0.062 RESID 67 (S): C 172.183 172.183 173.252 -1.069 RESID 67 (S): CA 56.725 56.725 57.167 -0.442 RESID 67 (S): CB 66.381 66.381 67.169 -0.788 RESID 67 (S): H 8.034 8.034 7.933 0.101 RESID 68 (F): N 116.125 116.125 115.734 0.391 RESID 68 (F): HA 6.023 6.023 5.796 0.227 RESID 68 (F): C 171.221 171.221 172.834 -1.613 RESID 68 (F): CA 55.671 55.671 56.699 -1.028 RESID 68 (F): CB 42.915 42.915 42.370 0.545 RESID 68 (F): H 8.534 8.534 8.950 -0.416 RESID 69 (Y): N 120.475 120.475 119.445 1.030 RESID 69 (Y): HA 4.764 4.764 4.866 -0.102 RESID 69 (Y): C 174.446 174.446 173.692 0.754 RESID 69 (Y): CA 57.026 57.026 57.823 -0.797 RESID 69 (Y): CB 43.495 43.495 41.913 1.582 RESID 69 (Y): H 9.297 9.297 9.072 0.226 RESID 70 (V): N 129.114 129.114 128.825 0.289 RESID 70 (V): HA 3.725 3.725 4.059 -0.334 RESID 70 (V): C 174.122 174.122 175.305 -1.183 RESID 70 (V): CA 64.325 64.325 63.842 0.483 RESID 70 (V): CB 30.659 30.659 31.253 -0.594 RESID 70 (V): H 8.700 8.700 8.630 0.070 RESID 71 (V): N 126.782 126.782 127.987 -1.205 RESID 71 (V): HA 3.801 3.801 4.160 -0.359 RESID 71 (V): C 176.347 176.347 175.503 0.844 RESID 71 (V): CA 62.922 62.922 62.695 0.227 RESID 71 (V): CB 33.335 33.335 33.309 0.025 RESID 71 (V): H 8.616 8.616 8.268 0.348 RESID 72 (D): N 117.539 117.539 118.631 -1.092 RESID 72 (D): HA 4.762 4.762 4.950 -0.188 RESID 72 (D): C 174.304 174.304 173.848 0.456 RESID 72 (D): CA 54.801 54.801 53.454 1.347 RESID 72 (D): CB 45.056 45.056 43.687 1.369 RESID 72 (D): H 7.582 7.582 7.959 -0.377 RESID 73 (T): N 116.553 116.553 112.737 3.816 RESID 73 (T): HA 5.001 5.001 5.164 -0.163 RESID 73 (T): C 173.416 173.416 173.105 0.311 RESID 73 (T): CA 60.724 60.724 60.766 -0.042 RESID 73 (T): CB 70.966 70.966 71.639 -0.673 RESID 73 (T): H 8.015 8.015 8.283 -0.268 RESID 74 (S): N 117.369 117.369 116.712 0.657 RESID 74 (S): HA 4.569 4.569 4.814 -0.245 RESID 74 (S): C 172.077 172.077 173.064 -0.987 RESID 74 (S): CA 57.853 57.853 57.833 0.020 RESID 74 (S): CB 65.692 65.692 64.620 1.072 RESID 74 (S): H 8.669 8.669 8.766 -0.097 RESID 75 (E): N 124.926 124.926 128.108 -3.182 RESID 75 (E): HA 4.028 4.028 4.542 -0.514 RESID 75 (E): C 176.203 176.203 176.499 -0.296 RESID 75 (E): CA 55.403 55.403 56.580 -1.177 RESID 75 (E): CB 30.490 30.490 30.207 0.283 RESID 75 (E): H 8.363 8.363 8.718 -0.355 RESID 76 (F): N 123.612 123.612 119.984 3.628 RESID 76 (F): H 8.165 8.165 8.439 -0.274 RESID 79 (S): HA 4.231 4.231 4.164 0.067 RESID 79 (S): C 175.491 175.491 175.173 0.318 RESID 79 (S): CA 59.249 59.249 60.563 -1.314 RESID 79 (S): CB 64.551 64.551 62.541 2.010 RESID 80 (G): N 112.788 112.788 114.357 -1.569 RESID 80 (G): C 173.159 173.159 173.432 -0.273 RESID 80 (G): CA 45.591 45.591 45.188 0.403 RESID 80 (G): H 9.057 9.057 8.854 0.203 RESID 81 (N): N 118.191 118.191 116.986 1.205 RESID 81 (N): HA 5.014 5.014 5.797 -0.783 RESID 81 (N): C 174.456 174.456 174.334 0.122 RESID 81 (N): CA 52.749 52.749 52.932 -0.183 RESID 81 (N): CB 39.791 39.791 42.674 -2.883 RESID 81 (N): H 7.771 7.771 8.165 -0.394 RESID 82 (W): N 121.855 121.855 118.916 2.939 RESID 82 (W): HA 5.224 5.224 5.249 -0.025 RESID 82 (W): C 175.336 175.336 173.173 2.163 RESID 82 (W): CA 56.205 56.205 56.168 0.037 RESID 82 (W): CB 32.840 32.840 31.236 1.604 RESID 82 (W): H 9.138 9.138 9.487 -0.349 RESID 83 (R): N 121.329 121.329 116.790 4.539 RESID 83 (R): HA 5.163 5.163 4.772 0.391 RESID 83 (R): C 175.012 175.012 174.155 0.857 RESID 83 (R): CA 55.111 55.111 54.993 0.118 RESID 83 (R): CB 32.912 32.912 33.185 -0.273 RESID 83 (R): H 9.080 9.080 9.006 0.074 RESID 84 (V): N 128.424 128.424 122.109 6.315 RESID 84 (V): HA 4.746 4.746 4.483 0.263 RESID 84 (V): C 173.087 173.087 174.423 -1.336 RESID 84 (V): CA 60.910 60.910 61.361 -0.451 RESID 84 (V): CB 34.156 34.156 35.089 -0.933 RESID 84 (V): H 9.442 9.442 8.008 1.434 RESID 85 (V): N 126.897 126.897 126.626 0.271 RESID 85 (V): HA 4.742 4.742 4.784 -0.042 RESID 85 (V): C 175.225 175.225 174.200 1.025 RESID 85 (V): CA 60.627 60.627 60.589 0.038 RESID 85 (V): CB 34.130 34.130 33.763 0.367 RESID 85 (V): H 8.697 8.697 8.736 -0.039 RESID 86 (A): N 128.589 128.589 129.623 -1.034 RESID 86 (A): HA 5.353 5.353 5.294 0.059 RESID 86 (A): C 174.893 174.893 174.918 -0.025 RESID 86 (A): CA 50.509 50.509 50.104 0.405 RESID 86 (A): CB 23.493 23.493 23.163 0.330 RESID 86 (A): H 9.346 9.346 8.865 0.481 RESID 87 (D): N 124.072 124.072 121.798 2.274 RESID 87 (D): HA 5.532 5.532 4.830 0.703 RESID 87 (D): C 176.231 176.231 175.884 0.347 RESID 87 (D): CA 54.220 54.220 53.005 1.215 RESID 87 (D): CB 42.819 42.819 41.985 0.834 RESID 87 (D): H 8.803 8.803 8.576 0.227 RESID 88 (V): N 111.577 111.577 114.814 -3.237 RESID 88 (V): HA 5.172 5.172 4.930 0.242 RESID 88 (V): C 173.940 173.940 174.037 -0.097 RESID 88 (V): CA 59.203 59.203 60.056 -0.853 RESID 88 (V): CB 34.159 34.159 33.476 0.683 RESID 88 (V): H 7.900 7.900 8.278 -0.378 RESID 89 (Y): N 117.873 117.873 123.929 -6.056 RESID 89 (Y): HA 4.999 4.999 5.003 -0.004 RESID 89 (Y): C 176.201 176.201 175.509 0.692 RESID 89 (Y): CA 57.535 57.535 56.779 0.756 RESID 89 (Y): CB 41.235 41.235 42.253 -1.018 RESID 89 (Y): H 8.290 8.290 8.973 -0.683 RESID 90 (K): N 121.674 121.674 123.530 -1.856 RESID 90 (K): HA 4.519 4.519 4.539 -0.020 RESID 90 (K): C 175.988 175.988 175.543 0.445 RESID 90 (K): CA 55.007 55.007 55.082 -0.075 RESID 90 (K): CB 34.091 34.091 33.374 0.717 RESID 90 (K): H 8.923 8.923 8.789 0.134 N HA C CA CB H RESID 23 (A): ----- -0.352 -3.801 -1.183 2.086 ----- RESID 24 (T): -3.557 -0.172 -1.368 0.307 0.123 0.185 RESID 25 (E): 2.058 -0.651 0.479 -0.537 -0.631 0.086 RESID 26 (L): -0.931 -0.170 -0.181 0.115 -0.148 0.233 RESID 27 (T): -7.510 ----- ----- ----- ----- -0.485 RESID 28 (P): ----- 0.112 0.971 -0.269 -0.248 ----- RESID 29 (E): -0.856 -0.120 0.415 -0.060 -0.173 -0.285 RESID 30 (Q): 0.435 -0.161 0.388 -0.638 1.271 -0.081 RESID 31 (A): -0.905 -0.550 0.682 -0.045 -0.312 0.068 RESID 32 (A): -3.063 -0.083 -0.961 -0.715 -0.552 -0.184 RESID 33 (A): -3.098 0.035 -1.160 -1.161 0.266 -0.650 RESID 34 (L): 0.900 0.168 0.212 -0.658 3.115 -0.269 RESID 35 (K): 0.359 0.203 ----- -0.615 ----- -0.020 RESID 36 (P): ----- -0.269 -0.002 0.644 1.299 ----- RESID 37 (Y): -1.469 0.184 -1.480 -0.925 -0.446 0.273 RESID 38 (D): 0.432 -0.175 -0.960 -0.875 0.083 0.190 RESID 39 (R): 0.011 0.452 -0.109 0.246 0.858 0.372 RESID 40 (I): -0.748 0.074 -0.639 -1.084 1.878 0.755 RESID 41 (V): -2.204 0.120 0.325 0.282 0.085 0.127 RESID 42 (I): 4.128 -0.155 0.096 -0.114 -0.530 0.377 RESID 43 (T): 1.235 0.801 0.434 -1.615 1.892 0.162 RESID 44 (G): -3.276 ----- 10.573 1.871 ----- -0.169 RESID 45 (R): -0.053 -0.157 -0.918 0.027 -3.192 -0.429 RESID 46 (F): -4.972 ----- ----- ----- ----- -1.143 RESID 47 (N): -5.783 -0.170 0.986 1.789 -2.289 -0.505 RESID 48 (A): -3.050 0.074 1.050 -1.179 1.888 0.091 RESID 49 (I): 1.477 -0.929 -0.202 -0.423 -0.913 0.308 RESID 50 (G): 1.663 ----- 0.287 -0.534 ----- 0.012 RESID 51 (D): -1.606 0.003 0.241 -0.767 0.451 -1.047 RESID 52 (A): 3.092 -1.761 -1.176 -0.568 -0.835 -0.626 RESID 53 (V): -0.809 -0.366 0.235 0.425 -0.311 -0.305 RESID 54 (S): 0.052 0.011 0.719 0.011 -0.463 -0.230 RESID 55 (A): -0.647 -0.116 1.005 0.078 0.225 -0.227 RESID 56 (V): 2.184 -0.425 -1.548 -0.108 -0.144 -0.444 RESID 57 (S): -2.098 -0.729 -0.536 -1.205 0.188 -0.408 RESID 58 (R): -3.256 -0.304 -0.306 1.014 0.500 -0.459 RESID 59 (R): 0.035 0.082 -0.279 -1.227 -1.270 -0.153 RESID 60 (A): 0.250 -0.401 -0.160 0.542 -1.600 0.808 RESID 61 (D): -0.042 -0.057 2.166 0.170 -1.085 -0.282 RESID 62 (K): 4.233 -0.280 -0.144 1.989 -2.851 0.457 RESID 63 (E): -0.820 -0.144 -1.202 -0.159 -0.558 -0.209 RESID 64 (G): 1.547 ----- 0.420 0.321 ----- 0.255 RESID 65 (A): 0.795 -0.199 -0.662 0.208 0.458 0.493 RESID 66 (A): -5.043 0.178 1.806 -0.500 1.018 -0.087 RESID 67 (S): -1.632 -0.062 -1.069 -0.442 -0.788 0.101 RESID 68 (F): 0.391 0.227 -1.613 -1.028 0.545 -0.416 RESID 69 (Y): 1.030 -0.102 0.754 -0.797 1.582 0.226 RESID 70 (V): 0.289 -0.334 -1.183 0.483 -0.594 0.070 RESID 71 (V): -1.205 -0.359 0.844 0.227 0.025 0.348 RESID 72 (D): -1.092 -0.188 0.456 1.347 1.369 -0.377 RESID 73 (T): 3.816 -0.163 0.311 -0.042 -0.673 -0.268 RESID 74 (S): 0.657 -0.245 -0.987 0.020 1.072 -0.097 RESID 75 (E): -3.182 -0.514 -0.296 -1.177 0.283 -0.355 RESID 76 (F): 3.628 ----- ----- ----- ----- -0.274 RESID 79 (S): ----- 0.067 0.318 -1.314 2.010 ----- RESID 80 (G): -1.569 ----- -0.273 0.403 ----- 0.203 RESID 81 (N): 1.205 -0.783 0.122 -0.183 -2.883 -0.394 RESID 82 (W): 2.939 -0.025 2.163 0.037 1.604 -0.349 RESID 83 (R): 4.539 0.391 0.857 0.118 -0.273 0.074 RESID 84 (V): 6.315 0.263 -1.336 -0.451 -0.933 1.434 RESID 85 (V): 0.271 -0.042 1.025 0.038 0.367 -0.039 RESID 86 (A): -1.034 0.059 -0.025 0.405 0.330 0.481 RESID 87 (D): 2.274 0.703 0.347 1.215 0.834 0.227 RESID 88 (V): -3.237 0.242 -0.097 -0.853 0.683 -0.378 RESID 89 (Y): -6.056 -0.004 0.692 0.756 -1.018 -0.683 RESID 90 (K): -1.856 -0.020 0.445 -0.075 0.717 0.134 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 63 Average Difference: 0.360 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 67 Average Difference: 0.106 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.667 ppm Count: 62 Average Difference: -0.115 +/- 1.676 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 63 Average Difference: 0.134 +/- 0.789 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 58 Average Difference: -0.059 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 63 Average Difference: 0.065 +/- 0.427 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 126.717 -1.003 RESID 22 (A): H 7.847 7.847 8.487 -0.640 RESID 23 (A): HA 4.092 4.092 4.694 -0.602 RESID 23 (A): C 173.419 173.419 177.431 -4.012 RESID 23 (A): CA 51.518 51.518 52.384 -0.866 RESID 23 (A): CB 20.627 20.627 18.746 1.881 RESID 24 (T): N 116.995 116.995 120.706 -3.711 RESID 24 (T): HA 4.178 4.178 4.179 -0.001 RESID 24 (T): C 172.092 172.092 173.693 -1.601 RESID 24 (T): CA 62.513 62.513 62.989 -0.476 RESID 24 (T): CB 70.299 70.299 69.866 0.433 RESID 24 (T): H 8.348 8.348 7.921 0.427 RESID 25 (E): N 128.063 128.063 127.084 0.979 RESID 25 (E): HA 2.971 2.971 3.443 -0.472 RESID 25 (E): C 176.140 176.140 175.864 0.276 RESID 25 (E): CA 55.053 55.053 56.006 -0.953 RESID 25 (E): CB 29.593 29.593 29.609 -0.016 RESID 25 (E): H 8.518 8.518 8.397 0.121 RESID 26 (L): N 128.014 128.014 127.757 0.257 RESID 26 (L): HA 4.376 4.376 4.381 -0.005 RESID 26 (L): C 177.240 177.240 177.278 -0.038 RESID 26 (L): CA 54.104 54.104 54.607 -0.503 RESID 26 (L): CB 43.233 43.233 42.708 0.525 RESID 26 (L): H 8.487 8.487 8.471 0.016 RESID 27 (T): N 110.909 110.909 110.053 0.856 RESID 27 (T): H 8.052 8.052 8.023 0.029 RESID 28 (P): HA 3.707 3.707 3.877 -0.170 RESID 28 (P): C 179.595 179.595 178.184 1.411 RESID 28 (P): CA 65.752 65.752 65.157 0.595 RESID 28 (P): CB 31.407 31.407 31.652 -0.245 RESID 29 (E): N 116.083 116.083 118.745 -2.662 RESID 29 (E): HA 3.829 3.829 4.141 -0.312 RESID 29 (E): C 179.461 179.461 178.965 0.496 RESID 29 (E): CA 59.728 59.728 59.267 0.461 RESID 29 (E): CB 28.787 28.787 28.677 0.110 RESID 29 (E): H 8.449 8.449 8.654 -0.205 RESID 30 (Q): N 119.269 119.269 118.408 0.861 RESID 30 (Q): HA 3.823 3.823 4.130 -0.307 RESID 30 (Q): C 178.660 178.660 178.202 0.458 RESID 30 (Q): CA 57.808 57.808 57.468 0.340 RESID 30 (Q): CB 29.581 29.581 28.172 1.409 RESID 30 (Q): H 7.383 7.383 7.678 -0.294 RESID 31 (A): N 120.163 120.163 121.676 -1.513 RESID 31 (A): HA 3.258 3.258 3.667 -0.409 RESID 31 (A): C 179.172 179.172 178.127 1.045 RESID 31 (A): CA 54.221 54.221 54.054 0.167 RESID 31 (A): CB 17.456 17.456 17.668 -0.212 RESID 31 (A): H 8.037 8.037 7.985 0.052 RESID 32 (A): N 116.614 116.614 119.864 -3.250 RESID 32 (A): HA 3.977 3.977 4.048 -0.071 RESID 32 (A): C 178.159 178.159 179.104 -0.945 RESID 32 (A): CA 53.575 53.575 54.074 -0.499 RESID 32 (A): CB 18.244 18.244 18.876 -0.632 RESID 32 (A): H 7.231 7.231 7.365 -0.134 RESID 33 (A): N 118.162 118.162 121.316 -3.154 RESID 33 (A): HA 4.250 4.250 4.141 0.109 RESID 33 (A): C 176.862 176.862 177.790 -0.928 RESID 33 (A): CA 52.158 52.158 53.805 -1.647 RESID 33 (A): CB 19.637 19.637 19.294 0.343 RESID 33 (A): H 6.941 6.941 7.700 -0.759 RESID 34 (L): N 119.497 119.497 117.201 2.296 RESID 34 (L): HA 4.580 4.580 4.772 -0.192 RESID 34 (L): C 175.517 175.517 175.500 0.017 RESID 34 (L): CA 53.385 53.385 53.787 -0.402 RESID 34 (L): CB 46.147 46.147 44.146 2.001 RESID 34 (L): H 7.353 7.353 7.597 -0.244 RESID 35 (K): N 120.623 120.623 120.967 -0.344 RESID 35 (K): HA 4.992 4.992 4.716 0.276 RESID 35 (K): CA 52.386 52.386 52.638 -0.252 RESID 35 (K): H 8.474 8.474 8.366 0.108 RESID 36 (P): HA 3.859 3.859 4.148 -0.289 RESID 36 (P): C 176.599 176.599 176.653 -0.054 RESID 36 (P): CA 62.929 62.929 62.657 0.272 RESID 36 (P): CB 32.965 32.965 31.536 1.429 RESID 37 (Y): N 117.338 117.338 122.041 -4.703 RESID 37 (Y): HA 4.793 4.793 4.587 0.206 RESID 37 (Y): C 174.043 174.043 175.463 -1.420 RESID 37 (Y): CA 56.537 56.537 57.548 -1.011 RESID 37 (Y): CB 38.868 38.868 39.342 -0.474 RESID 37 (Y): H 8.514 8.514 8.348 0.166 RESID 38 (D): N 118.814 118.814 118.328 0.486 RESID 38 (D): HA 4.435 4.435 4.659 -0.224 RESID 38 (D): C 172.619 172.619 173.717 -1.098 RESID 38 (D): CA 52.407 52.407 53.051 -0.644 RESID 38 (D): CB 43.197 43.197 43.220 -0.023 RESID 38 (D): H 7.146 7.146 7.011 0.135 RESID 39 (R): N 121.789 121.789 121.321 0.468 RESID 39 (R): HA 5.143 5.143 4.677 0.466 RESID 39 (R): C 175.199 175.199 174.997 0.202 RESID 39 (R): CA 55.216 55.216 55.189 0.027 RESID 39 (R): CB 33.535 33.535 33.055 0.480 RESID 39 (R): H 8.683 8.683 8.288 0.395 RESID 40 (I): N 122.495 122.495 120.986 1.509 RESID 40 (I): HA 4.536 4.536 4.512 0.024 RESID 40 (I): C 173.378 173.378 173.622 -0.244 RESID 40 (I): CA 59.241 59.241 59.820 -0.579 RESID 40 (I): CB 41.395 41.395 40.859 0.536 RESID 40 (I): H 9.407 9.407 8.677 0.730 RESID 41 (V): N 121.345 121.345 123.286 -1.941 RESID 41 (V): HA 4.909 4.909 5.039 -0.130 RESID 41 (V): C 175.964 175.964 174.425 1.539 RESID 41 (V): CA 60.780 60.780 59.957 0.823 RESID 41 (V): CB 34.265 34.265 34.115 0.150 RESID 41 (V): H 8.162 8.162 8.027 0.135 RESID 42 (I): N 127.439 127.439 123.546 3.893 RESID 42 (I): HA 4.607 4.607 4.691 -0.084 RESID 42 (I): C 174.602 174.602 174.372 0.230 RESID 42 (I): CA 59.121 59.121 59.219 -0.098 RESID 42 (I): CB 41.225 41.225 42.245 -1.020 RESID 42 (I): H 9.216 9.216 8.540 0.676 RESID 43 (T): N 116.415 116.415 114.885 1.530 RESID 43 (T): HA 5.709 5.709 4.403 1.306 RESID 43 (T): C 174.350 174.350 174.661 -0.311 RESID 43 (T): CA 59.016 59.016 60.795 -1.779 RESID 43 (T): CB 71.587 71.587 68.875 2.712 RESID 43 (T): H 8.331 8.331 8.193 0.138 RESID 44 (G): N 108.844 108.844 112.951 -4.107 RESID 44 (G): C 182.523 182.523 172.024 10.499 RESID 44 (G): CA 45.118 45.118 43.281 1.837 RESID 44 (G): H 8.301 8.301 8.051 0.250 RESID 45 (R): N 120.984 120.984 119.209 1.775 RESID 45 (R): HA 4.742 4.742 4.907 -0.165 RESID 45 (R): C 175.296 175.296 176.567 -1.271 RESID 45 (R): CA 54.732 54.732 54.120 0.612 RESID 45 (R): CB 29.624 29.624 34.170 -4.546 RESID 45 (R): H 7.834 7.834 8.300 -0.466 RESID 46 (F): N 121.772 121.772 126.654 -4.882 RESID 46 (F): H 7.522 7.522 8.614 -1.092 RESID 47 (N): N 118.980 118.980 120.965 -1.985 RESID 47 (N): HA 4.515 4.515 4.843 -0.328 RESID 47 (N): C 174.756 174.756 174.083 0.673 RESID 47 (N): CA 54.988 54.988 53.325 1.663 RESID 47 (N): CB 38.817 38.817 41.193 -2.376 RESID 47 (N): H 7.765 7.765 8.442 -0.677 RESID 48 (A): N 118.980 118.980 122.805 -3.825 RESID 48 (A): HA 4.594 4.594 4.752 -0.158 RESID 48 (A): C 177.503 177.503 176.412 1.091 RESID 48 (A): CA 50.742 50.742 52.137 -1.395 RESID 48 (A): CB 22.001 22.001 20.747 1.254 RESID 48 (A): H 7.765 7.765 7.747 0.018 RESID 49 (I): N 122.249 122.249 122.208 0.041 RESID 49 (I): HA 3.288 3.288 4.226 -0.938 RESID 49 (I): C 176.947 176.947 177.020 -0.073 RESID 49 (I): CA 62.863 62.863 63.190 -0.327 RESID 49 (I): CB 37.336 37.336 38.346 -1.010 RESID 49 (I): H 8.755 8.755 8.563 0.192 RESID 50 (G): N 108.009 108.009 106.179 1.830 RESID 50 (G): C 176.605 176.605 176.341 0.264 RESID 50 (G): CA 46.740 46.740 47.204 -0.464 RESID 50 (G): H 8.445 8.445 8.368 0.077 RESID 51 (D): N 119.967 119.967 120.701 -0.734 RESID 51 (D): HA 4.325 4.325 4.296 0.029 RESID 51 (D): C 178.001 178.001 177.208 0.793 RESID 51 (D): CA 56.337 56.337 56.798 -0.461 RESID 51 (D): CB 41.213 41.213 40.543 0.670 RESID 51 (D): H 7.254 7.254 8.223 -0.969 RESID 52 (A): N 124.625 124.625 121.889 2.736 RESID 52 (A): HA 2.278 2.278 4.036 -1.758 RESID 52 (A): C 178.538 178.538 179.478 -0.940 RESID 52 (A): CA 54.040 54.040 54.441 -0.400 RESID 52 (A): CB 17.459 17.459 18.497 -1.038 RESID 52 (A): H 6.887 6.887 7.379 -0.492 RESID 53 (V): N 117.327 117.327 118.105 -0.778 RESID 53 (V): HA 3.091 3.091 3.479 -0.388 RESID 53 (V): C 178.081 178.081 177.985 0.096 RESID 53 (V): CA 67.040 67.040 66.744 0.296 RESID 53 (V): CB 31.204 31.204 31.721 -0.517 RESID 53 (V): H 7.969 7.969 8.327 -0.358 RESID 54 (S): N 115.334 115.334 115.494 -0.160 RESID 54 (S): HA 4.059 4.059 4.188 -0.129 RESID 54 (S): C 176.539 176.539 176.012 0.527 RESID 54 (S): CA 61.625 61.625 61.325 0.300 RESID 54 (S): CB 62.402 62.402 62.862 -0.460 RESID 54 (S): H 7.768 7.768 7.841 -0.073 RESID 55 (A): N 123.563 123.563 123.767 -0.204 RESID 55 (A): HA 3.973 3.973 4.125 -0.152 RESID 55 (A): C 180.700 180.700 179.630 1.070 RESID 55 (A): CA 55.004 55.004 54.632 0.372 RESID 55 (A): CB 18.336 18.336 18.080 0.256 RESID 55 (A): H 7.195 7.195 7.450 -0.255 RESID 56 (V): N 120.853 120.853 119.268 1.585 RESID 56 (V): HA 3.057 3.057 3.314 -0.257 RESID 56 (V): C 176.088 176.088 177.553 -1.465 RESID 56 (V): CA 65.917 65.917 66.602 -0.685 RESID 56 (V): CB 30.315 30.315 31.427 -1.112 RESID 56 (V): H 7.686 7.686 8.046 -0.360 RESID 57 (S): N 113.822 113.822 114.754 -0.932 RESID 57 (S): HA 3.169 3.169 4.157 -0.988 RESID 57 (S): C 176.321 176.321 176.779 -0.458 RESID 57 (S): CA 60.743 60.743 61.592 -0.849 RESID 57 (S): CB 63.101 63.101 62.755 0.346 RESID 57 (S): H 7.738 7.738 8.151 -0.413 RESID 58 (R): N 116.993 116.993 122.021 -5.028 RESID 58 (R): HA 4.018 4.018 4.181 -0.163 RESID 58 (R): C 178.921 178.921 178.804 0.117 RESID 58 (R): CA 59.084 59.084 58.238 0.846 RESID 58 (R): CB 30.055 30.055 29.717 0.338 RESID 58 (R): H 7.576 7.576 7.593 -0.017 RESID 59 (R): N 120.229 120.229 119.343 0.886 RESID 59 (R): HA 4.090 4.090 4.070 0.020 RESID 59 (R): C 177.979 177.979 178.518 -0.539 RESID 59 (R): CA 57.444 57.444 58.160 -0.716 RESID 59 (R): CB 28.379 28.379 29.430 -1.051 RESID 59 (R): H 7.570 7.570 8.046 -0.476 RESID 60 (A): N 121.756 121.756 121.719 0.037 RESID 60 (A): HA 3.671 3.671 3.995 -0.324 RESID 60 (A): C 179.172 179.172 178.822 0.350 RESID 60 (A): CA 55.524 55.524 55.426 0.098 RESID 60 (A): CB 16.703 16.703 18.453 -1.750 RESID 60 (A): H 8.696 8.696 8.299 0.397 RESID 61 (D): N 118.500 118.500 117.326 1.174 RESID 61 (D): HA 4.385 4.385 4.728 -0.343 RESID 61 (D): C 180.565 180.565 178.483 2.082 RESID 61 (D): CA 57.523 57.523 56.589 0.934 RESID 61 (D): CB 39.649 39.649 41.241 -1.592 RESID 61 (D): H 8.137 8.137 7.962 0.175 RESID 62 (K): N 122.101 122.101 119.396 2.705 RESID 62 (K): HA 3.952 3.952 4.121 -0.169 RESID 62 (K): C 178.554 178.554 178.665 -0.111 RESID 62 (K): CA 59.099 59.099 58.436 0.663 RESID 62 (K): CB 29.473 29.473 32.305 -2.832 RESID 62 (K): H 8.024 8.024 7.553 0.471 RESID 63 (E): N 116.090 116.090 115.702 0.388 RESID 63 (E): HA 4.344 4.344 4.327 0.017 RESID 63 (E): C 176.266 176.266 178.224 -1.958 RESID 63 (E): CA 55.750 55.750 56.854 -1.104 RESID 63 (E): CB 29.418 29.418 30.313 -0.895 RESID 63 (E): H 7.834 7.834 7.990 -0.156 RESID 64 (G): N 108.817 108.817 106.241 2.576 RESID 64 (G): C 174.442 174.442 174.063 0.379 RESID 64 (G): CA 45.605 45.605 44.929 0.676 RESID 64 (G): H 7.934 7.934 7.768 0.166 RESID 65 (A): N 123.776 123.776 123.570 0.206 RESID 65 (A): HA 4.380 4.380 4.493 -0.113 RESID 65 (A): C 176.492 176.492 177.480 -0.988 RESID 65 (A): CA 52.121 52.121 52.376 -0.255 RESID 65 (A): CB 20.247 20.247 19.873 0.374 RESID 65 (A): H 8.271 8.271 7.813 0.458 RESID 66 (A): N 122.824 122.824 126.690 -3.866 RESID 66 (A): HA 4.412 4.412 4.236 0.176 RESID 66 (A): C 179.038 179.038 177.188 1.850 RESID 66 (A): CA 53.490 53.490 53.578 -0.088 RESID 66 (A): CB 20.555 20.555 19.698 0.857 RESID 66 (A): H 8.464 8.464 8.399 0.065 RESID 67 (S): N 109.756 109.756 110.990 -1.234 RESID 67 (S): HA 5.646 5.646 5.217 0.429 RESID 67 (S): C 172.183 172.183 173.144 -0.961 RESID 67 (S): CA 56.725 56.725 57.531 -0.806 RESID 67 (S): CB 66.381 66.381 67.041 -0.660 RESID 67 (S): H 8.034 8.034 7.949 0.085 RESID 68 (F): N 116.125 116.125 116.006 0.119 RESID 68 (F): HA 6.023 6.023 5.622 0.401 RESID 68 (F): C 171.221 171.221 172.902 -1.681 RESID 68 (F): CA 55.671 55.671 56.582 -0.911 RESID 68 (F): CB 42.915 42.915 42.158 0.757 RESID 68 (F): H 8.534 8.534 8.813 -0.279 RESID 69 (Y): N 120.475 120.475 118.502 1.973 RESID 69 (Y): HA 4.764 4.764 4.841 -0.077 RESID 69 (Y): C 174.446 174.446 173.628 0.818 RESID 69 (Y): CA 57.026 57.026 57.589 -0.563 RESID 69 (Y): CB 43.495 43.495 42.910 0.585 RESID 69 (Y): H 9.297 9.297 9.019 0.278 RESID 70 (V): N 129.114 129.114 126.747 2.367 RESID 70 (V): HA 3.725 3.725 4.192 -0.467 RESID 70 (V): C 174.122 174.122 175.708 -1.586 RESID 70 (V): CA 64.325 64.325 63.387 0.938 RESID 70 (V): CB 30.659 30.659 30.992 -0.334 RESID 70 (V): H 8.700 8.700 8.456 0.244 RESID 71 (V): N 126.782 126.782 128.501 -1.719 RESID 71 (V): HA 3.801 3.801 4.244 -0.443 RESID 71 (V): C 176.347 176.347 175.414 0.933 RESID 71 (V): CA 62.922 62.922 62.349 0.573 RESID 71 (V): CB 33.335 33.335 33.007 0.328 RESID 71 (V): H 8.616 8.616 8.473 0.143 RESID 72 (D): N 117.539 117.539 117.842 -0.303 RESID 72 (D): HA 4.762 4.762 4.973 -0.211 RESID 72 (D): C 174.304 174.304 174.025 0.279 RESID 72 (D): CA 54.801 54.801 54.044 0.757 RESID 72 (D): CB 45.056 45.056 43.988 1.068 RESID 72 (D): H 7.582 7.582 7.879 -0.297 RESID 73 (T): N 116.553 116.553 114.039 2.514 RESID 73 (T): HA 5.001 5.001 5.261 -0.260 RESID 73 (T): C 173.416 173.416 173.334 0.082 RESID 73 (T): CA 60.724 60.724 60.428 0.296 RESID 73 (T): CB 70.966 70.966 72.220 -1.254 RESID 73 (T): H 8.015 8.015 8.367 -0.352 RESID 74 (S): N 117.369 117.369 117.079 0.290 RESID 74 (S): HA 4.569 4.569 4.833 -0.264 RESID 74 (S): C 172.077 172.077 173.226 -1.149 RESID 74 (S): CA 57.853 57.853 58.144 -0.291 RESID 74 (S): CB 65.692 65.692 63.935 1.757 RESID 74 (S): H 8.669 8.669 8.611 0.058 RESID 75 (E): N 124.926 124.926 127.766 -2.840 RESID 75 (E): HA 4.028 4.028 4.489 -0.461 RESID 75 (E): C 176.203 176.203 176.702 -0.499 RESID 75 (E): CA 55.403 55.403 56.950 -1.547 RESID 75 (E): CB 30.490 30.490 30.115 0.375 RESID 75 (E): H 8.363 8.363 8.484 -0.121 RESID 76 (F): N 123.612 123.612 116.956 6.656 RESID 76 (F): H 8.165 8.165 8.637 -0.472 RESID 79 (S): HA 4.231 4.231 4.632 -0.401 RESID 79 (S): C 175.491 175.491 174.730 0.761 RESID 79 (S): CA 59.249 59.249 58.595 0.654 RESID 79 (S): CB 64.551 64.551 61.995 2.556 RESID 80 (G): N 112.788 112.788 112.696 0.092 RESID 80 (G): C 173.159 173.159 173.373 -0.214 RESID 80 (G): CA 45.591 45.591 45.639 -0.048 RESID 80 (G): H 9.057 9.057 8.764 0.293 RESID 81 (N): N 118.191 118.191 117.491 0.700 RESID 81 (N): HA 5.014 5.014 5.317 -0.303 RESID 81 (N): C 174.456 174.456 173.961 0.495 RESID 81 (N): CA 52.749 52.749 52.013 0.736 RESID 81 (N): CB 39.791 39.791 41.068 -1.277 RESID 81 (N): H 7.771 7.771 7.888 -0.117 RESID 82 (W): N 121.855 121.855 119.559 2.296 RESID 82 (W): HA 5.224 5.224 5.214 0.010 RESID 82 (W): C 175.336 175.336 174.169 1.167 RESID 82 (W): CA 56.205 56.205 55.287 0.918 RESID 82 (W): CB 32.840 32.840 29.990 2.850 RESID 82 (W): H 9.138 9.138 8.594 0.544 RESID 83 (R): N 121.329 121.329 124.126 -2.797 RESID 83 (R): HA 5.163 5.163 4.841 0.322 RESID 83 (R): C 175.012 175.012 174.902 0.110 RESID 83 (R): CA 55.111 55.111 54.971 0.140 RESID 83 (R): CB 32.912 32.912 31.499 1.413 RESID 83 (R): H 9.080 9.080 8.591 0.489 RESID 84 (V): N 128.424 128.424 117.240 11.184 RESID 84 (V): HA 4.746 4.746 4.621 0.125 RESID 84 (V): C 173.087 173.087 173.992 -0.905 RESID 84 (V): CA 60.910 60.910 60.043 0.867 RESID 84 (V): CB 34.156 34.156 33.745 0.411 RESID 84 (V): H 9.442 9.442 8.403 1.039 RESID 85 (V): N 126.897 126.897 126.937 -0.040 RESID 85 (V): HA 4.742 4.742 4.554 0.188 RESID 85 (V): C 175.225 175.225 174.476 0.749 RESID 85 (V): CA 60.627 60.627 61.121 -0.494 RESID 85 (V): CB 34.130 34.130 32.673 1.457 RESID 85 (V): H 8.697 8.697 8.573 0.124 RESID 86 (A): N 128.589 128.589 130.521 -1.932 RESID 86 (A): HA 5.353 5.353 5.378 -0.025 RESID 86 (A): C 174.893 174.893 175.612 -0.719 RESID 86 (A): CA 50.509 50.509 49.694 0.815 RESID 86 (A): CB 23.493 23.493 22.320 1.173 RESID 86 (A): H 9.346 9.346 8.860 0.486 RESID 87 (D): N 124.072 124.072 124.031 0.041 RESID 87 (D): HA 5.532 5.532 4.676 0.856 RESID 87 (D): C 176.231 176.231 175.446 0.785 RESID 87 (D): CA 54.220 54.220 52.758 1.462 RESID 87 (D): CB 42.819 42.819 42.244 0.575 RESID 87 (D): H 8.803 8.803 8.433 0.370 RESID 88 (V): N 111.577 111.577 115.418 -3.841 RESID 88 (V): HA 5.172 5.172 4.769 0.403 RESID 88 (V): C 173.940 173.940 173.815 0.125 RESID 88 (V): CA 59.203 59.203 60.033 -0.830 RESID 88 (V): CB 34.159 34.159 33.478 0.680 RESID 88 (V): H 7.900 7.900 8.149 -0.249 RESID 89 (Y): N 117.873 117.873 123.236 -5.363 RESID 89 (Y): HA 4.999 4.999 4.991 0.008 RESID 89 (Y): C 176.201 176.201 175.805 0.396 RESID 89 (Y): CA 57.535 57.535 57.067 0.468 RESID 89 (Y): CB 41.235 41.235 41.915 -0.680 RESID 89 (Y): H 8.290 8.290 8.771 -0.481 RESID 90 (K): N 121.674 121.674 121.370 0.304 RESID 90 (K): HA 4.519 4.519 4.508 0.011 RESID 90 (K): C 175.988 175.988 175.799 0.189 RESID 90 (K): CA 55.007 55.007 54.548 0.459 RESID 90 (K): CB 34.091 34.091 33.468 0.623 RESID 90 (K): H 8.923 8.923 9.016 -0.093 N HA C CA CB H RESID 23 (A): ----- -0.602 -4.012 -0.866 1.881 ----- RESID 24 (T): -3.711 -0.001 -1.601 -0.476 0.433 0.427 RESID 25 (E): 0.979 -0.472 0.276 -0.953 -0.016 0.121 RESID 26 (L): 0.257 -0.005 -0.038 -0.503 0.525 0.016 RESID 27 (T): 0.856 ----- ----- ----- ----- 0.029 RESID 28 (P): ----- -0.170 1.411 0.595 -0.245 ----- RESID 29 (E): -2.662 -0.312 0.496 0.461 0.110 -0.205 RESID 30 (Q): 0.861 -0.307 0.458 0.340 1.409 -0.294 RESID 31 (A): -1.513 -0.409 1.045 0.167 -0.212 0.052 RESID 32 (A): -3.250 -0.071 -0.945 -0.499 -0.632 -0.134 RESID 33 (A): -3.154 0.109 -0.928 -1.647 0.343 -0.759 RESID 34 (L): 2.296 -0.192 0.017 -0.402 2.001 -0.244 RESID 35 (K): -0.344 0.276 ----- -0.252 ----- 0.108 RESID 36 (P): ----- -0.289 -0.054 0.272 1.429 ----- RESID 37 (Y): -4.703 0.206 -1.420 -1.011 -0.474 0.166 RESID 38 (D): 0.486 -0.224 -1.098 -0.644 -0.023 0.135 RESID 39 (R): 0.468 0.466 0.202 0.027 0.480 0.395 RESID 40 (I): 1.509 0.024 -0.244 -0.579 0.536 0.730 RESID 41 (V): -1.941 -0.130 1.539 0.823 0.150 0.135 RESID 42 (I): 3.893 -0.084 0.230 -0.098 -1.020 0.676 RESID 43 (T): 1.530 1.306 -0.311 -1.779 2.712 0.138 RESID 44 (G): -4.107 ----- 10.499 1.837 ----- 0.250 RESID 45 (R): 1.775 -0.165 -1.271 0.612 -4.546 -0.466 RESID 46 (F): -4.882 ----- ----- ----- ----- -1.092 RESID 47 (N): -1.985 -0.328 0.673 1.663 -2.376 -0.677 RESID 48 (A): -3.825 -0.158 1.091 -1.395 1.254 0.018 RESID 49 (I): 0.041 -0.938 -0.073 -0.327 -1.010 0.192 RESID 50 (G): 1.830 ----- 0.264 -0.464 ----- 0.077 RESID 51 (D): -0.734 0.029 0.793 -0.461 0.670 -0.969 RESID 52 (A): 2.736 -1.758 -0.940 -0.400 -1.038 -0.492 RESID 53 (V): -0.778 -0.388 0.096 0.296 -0.517 -0.358 RESID 54 (S): -0.160 -0.129 0.527 0.300 -0.460 -0.073 RESID 55 (A): -0.204 -0.152 1.070 0.372 0.256 -0.255 RESID 56 (V): 1.585 -0.257 -1.465 -0.685 -1.112 -0.360 RESID 57 (S): -0.932 -0.988 -0.458 -0.849 0.346 -0.413 RESID 58 (R): -5.028 -0.163 0.117 0.846 0.338 -0.017 RESID 59 (R): 0.886 0.020 -0.539 -0.716 -1.051 -0.476 RESID 60 (A): 0.037 -0.324 0.350 0.098 -1.750 0.397 RESID 61 (D): 1.174 -0.343 2.082 0.934 -1.592 0.175 RESID 62 (K): 2.705 -0.169 -0.111 0.663 -2.832 0.471 RESID 63 (E): 0.388 0.017 -1.958 -1.104 -0.895 -0.156 RESID 64 (G): 2.576 ----- 0.379 0.676 ----- 0.166 RESID 65 (A): 0.206 -0.113 -0.988 -0.255 0.374 0.458 RESID 66 (A): -3.866 0.176 1.850 -0.088 0.857 0.065 RESID 67 (S): -1.234 0.429 -0.961 -0.806 -0.660 0.085 RESID 68 (F): 0.119 0.401 -1.681 -0.911 0.757 -0.279 RESID 69 (Y): 1.973 -0.077 0.818 -0.563 0.585 0.278 RESID 70 (V): 2.367 -0.467 -1.586 0.938 -0.334 0.244 RESID 71 (V): -1.719 -0.443 0.933 0.573 0.328 0.143 RESID 72 (D): -0.303 -0.211 0.279 0.757 1.068 -0.297 RESID 73 (T): 2.514 -0.260 0.082 0.296 -1.254 -0.352 RESID 74 (S): 0.290 -0.264 -1.149 -0.291 1.757 0.058 RESID 75 (E): -2.840 -0.461 -0.499 -1.547 0.375 -0.121 RESID 76 (F): 6.656 ----- ----- ----- ----- -0.472 RESID 79 (S): ----- -0.401 0.761 0.654 2.556 ----- RESID 80 (G): 0.092 ----- -0.214 -0.048 ----- 0.293 RESID 81 (N): 0.700 -0.303 0.495 0.736 -1.277 -0.117 RESID 82 (W): 2.296 0.010 1.167 0.918 2.850 0.544 RESID 83 (R): -2.797 0.322 0.110 0.140 1.413 0.489 RESID 84 (V): 11.184 0.125 -0.905 0.867 0.411 1.039 RESID 85 (V): -0.040 0.188 0.749 -0.494 1.457 0.124 RESID 86 (A): -1.932 -0.025 -0.719 0.815 1.173 0.486 RESID 87 (D): 0.041 0.856 0.785 1.462 0.575 0.370 RESID 88 (V): -3.841 0.403 0.125 -0.830 0.680 -0.249 RESID 89 (Y): -5.363 0.008 0.396 0.468 -0.680 -0.481 RESID 90 (K): 0.304 0.011 0.189 0.459 0.623 -0.093 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 63 Average Difference: 0.178 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 67 Average Difference: 0.108 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.686 ppm Count: 62 Average Difference: -0.100 +/- 1.697 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 63 Average Difference: 0.030 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 58 Average Difference: -0.116 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 63 Average Difference: 0.016 +/- 0.407 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 124.593 1.121 RESID 22 (A): H 7.847 7.847 8.146 -0.299 RESID 23 (A): HA 4.092 4.092 4.649 -0.557 RESID 23 (A): C 173.419 173.419 177.476 -4.057 RESID 23 (A): CA 51.518 51.518 51.653 -0.135 RESID 23 (A): CB 20.627 20.627 19.859 0.768 RESID 24 (T): N 116.995 116.995 120.605 -3.610 RESID 24 (T): HA 4.178 4.178 4.344 -0.166 RESID 24 (T): C 172.092 172.092 174.304 -2.212 RESID 24 (T): CA 62.513 62.513 62.682 -0.169 RESID 24 (T): CB 70.299 70.299 69.984 0.315 RESID 24 (T): H 8.348 8.348 8.251 0.097 RESID 25 (E): N 128.063 128.063 126.315 1.748 RESID 25 (E): HA 2.971 2.971 3.121 -0.150 RESID 25 (E): C 176.140 176.140 175.810 0.330 RESID 25 (E): CA 55.053 55.053 56.114 -1.061 RESID 25 (E): CB 29.593 29.593 29.757 -0.164 RESID 25 (E): H 8.518 8.518 8.547 -0.029 RESID 26 (L): N 128.014 128.014 128.325 -0.311 RESID 26 (L): HA 4.376 4.376 4.387 -0.011 RESID 26 (L): C 177.240 177.240 176.761 0.479 RESID 26 (L): CA 54.104 54.104 54.261 -0.157 RESID 26 (L): CB 43.233 43.233 42.757 0.476 RESID 26 (L): H 8.487 8.487 8.287 0.200 RESID 27 (T): N 110.909 110.909 112.325 -1.416 RESID 27 (T): H 8.052 8.052 8.231 -0.179 RESID 28 (P): HA 3.707 3.707 3.658 0.049 RESID 28 (P): C 179.595 179.595 178.677 0.918 RESID 28 (P): CA 65.752 65.752 65.680 0.072 RESID 28 (P): CB 31.407 31.407 31.755 -0.348 RESID 29 (E): N 116.083 116.083 117.979 -1.896 RESID 29 (E): HA 3.829 3.829 4.036 -0.207 RESID 29 (E): C 179.461 179.461 179.076 0.385 RESID 29 (E): CA 59.728 59.728 59.363 0.365 RESID 29 (E): CB 28.787 28.787 29.196 -0.409 RESID 29 (E): H 8.449 8.449 8.513 -0.064 RESID 30 (Q): N 119.269 119.269 117.715 1.554 RESID 30 (Q): HA 3.823 3.823 4.032 -0.209 RESID 30 (Q): C 178.660 178.660 178.280 0.380 RESID 30 (Q): CA 57.808 57.808 57.781 0.027 RESID 30 (Q): CB 29.581 29.581 28.238 1.343 RESID 30 (Q): H 7.383 7.383 7.642 -0.259 RESID 31 (A): N 120.163 120.163 120.862 -0.699 RESID 31 (A): HA 3.258 3.258 3.795 -0.537 RESID 31 (A): C 179.172 179.172 178.007 1.165 RESID 31 (A): CA 54.221 54.221 53.791 0.430 RESID 31 (A): CB 17.456 17.456 17.833 -0.377 RESID 31 (A): H 8.037 8.037 7.856 0.181 RESID 32 (A): N 116.614 116.614 119.747 -3.133 RESID 32 (A): HA 3.977 3.977 4.070 -0.093 RESID 32 (A): C 178.159 178.159 178.992 -0.833 RESID 32 (A): CA 53.575 53.575 53.950 -0.375 RESID 32 (A): CB 18.244 18.244 18.798 -0.554 RESID 32 (A): H 7.231 7.231 7.370 -0.139 RESID 33 (A): N 118.162 118.162 120.880 -2.718 RESID 33 (A): HA 4.250 4.250 4.154 0.096 RESID 33 (A): C 176.862 176.862 177.421 -0.559 RESID 33 (A): CA 52.158 52.158 53.608 -1.450 RESID 33 (A): CB 19.637 19.637 19.289 0.348 RESID 33 (A): H 6.941 6.941 7.596 -0.655 RESID 34 (L): N 119.497 119.497 119.569 -0.072 RESID 34 (L): HA 4.580 4.580 4.475 0.105 RESID 34 (L): C 175.517 175.517 175.874 -0.357 RESID 34 (L): CA 53.385 53.385 53.742 -0.358 RESID 34 (L): CB 46.147 46.147 43.633 2.514 RESID 34 (L): H 7.353 7.353 7.067 0.286 RESID 35 (K): N 120.623 120.623 124.737 -4.114 RESID 35 (K): HA 4.992 4.992 4.684 0.308 RESID 35 (K): CA 52.386 52.386 54.093 -1.707 RESID 35 (K): H 8.474 8.474 8.468 0.006 RESID 36 (P): HA 3.859 3.859 4.267 -0.408 RESID 36 (P): C 176.599 176.599 176.369 0.230 RESID 36 (P): CA 62.929 62.929 62.604 0.325 RESID 36 (P): CB 32.965 32.965 31.766 1.199 RESID 37 (Y): N 117.338 117.338 118.056 -0.718 RESID 37 (Y): HA 4.793 4.793 4.752 0.041 RESID 37 (Y): C 174.043 174.043 175.595 -1.552 RESID 37 (Y): CA 56.537 56.537 57.289 -0.752 RESID 37 (Y): CB 38.868 38.868 39.812 -0.944 RESID 37 (Y): H 8.514 8.514 8.407 0.107 RESID 38 (D): N 118.814 118.814 119.277 -0.463 RESID 38 (D): HA 4.435 4.435 4.612 -0.177 RESID 38 (D): C 172.619 172.619 173.585 -0.966 RESID 38 (D): CA 52.407 52.407 52.982 -0.575 RESID 38 (D): CB 43.197 43.197 42.985 0.212 RESID 38 (D): H 7.146 7.146 6.959 0.187 RESID 39 (R): N 121.789 121.789 121.190 0.599 RESID 39 (R): HA 5.143 5.143 4.649 0.494 RESID 39 (R): C 175.199 175.199 174.581 0.618 RESID 39 (R): CA 55.216 55.216 55.294 -0.078 RESID 39 (R): CB 33.535 33.535 32.735 0.800 RESID 39 (R): H 8.683 8.683 8.166 0.517 RESID 40 (I): N 122.495 122.495 122.825 -0.330 RESID 40 (I): HA 4.536 4.536 4.478 0.058 RESID 40 (I): C 173.378 173.378 173.529 -0.151 RESID 40 (I): CA 59.241 59.241 60.266 -1.025 RESID 40 (I): CB 41.395 41.395 39.824 1.571 RESID 40 (I): H 9.407 9.407 8.652 0.755 RESID 41 (V): N 121.345 121.345 125.293 -3.948 RESID 41 (V): HA 4.909 4.909 5.040 -0.131 RESID 41 (V): C 175.964 175.964 175.852 0.112 RESID 41 (V): CA 60.780 60.780 60.776 0.004 RESID 41 (V): CB 34.265 34.265 33.579 0.686 RESID 41 (V): H 8.162 8.162 8.219 -0.057 RESID 42 (I): N 127.439 127.439 124.452 2.987 RESID 42 (I): HA 4.607 4.607 4.870 -0.263 RESID 42 (I): C 174.602 174.602 174.402 0.200 RESID 42 (I): CA 59.121 59.121 59.408 -0.288 RESID 42 (I): CB 41.225 41.225 41.439 -0.214 RESID 42 (I): H 9.216 9.216 8.861 0.355 RESID 43 (T): N 116.415 116.415 112.090 4.325 RESID 43 (T): HA 5.709 5.709 4.558 1.151 RESID 43 (T): C 174.350 174.350 174.758 -0.408 RESID 43 (T): CA 59.016 59.016 60.475 -1.459 RESID 43 (T): CB 71.587 71.587 69.910 1.677 RESID 43 (T): H 8.331 8.331 8.072 0.259 RESID 44 (G): N 108.844 108.844 112.128 -3.284 RESID 44 (G): C 182.523 182.523 172.359 10.164 RESID 44 (G): CA 45.118 45.118 43.482 1.636 RESID 44 (G): H 8.301 8.301 8.293 0.008 RESID 45 (R): N 120.984 120.984 120.407 0.577 RESID 45 (R): HA 4.742 4.742 4.746 -0.004 RESID 45 (R): C 175.296 175.296 175.611 -0.315 RESID 45 (R): CA 54.732 54.732 54.357 0.375 RESID 45 (R): CB 29.624 29.624 33.658 -4.035 RESID 45 (R): H 7.834 7.834 8.657 -0.823 RESID 46 (F): N 121.772 121.772 127.969 -6.197 RESID 46 (F): H 7.522 7.522 8.866 -1.344 RESID 47 (N): N 118.980 118.980 124.148 -5.168 RESID 47 (N): HA 4.515 4.515 4.706 -0.191 RESID 47 (N): C 174.756 174.756 173.978 0.778 RESID 47 (N): CA 54.988 54.988 53.339 1.649 RESID 47 (N): CB 38.817 38.817 41.556 -2.739 RESID 47 (N): H 7.765 7.765 8.176 -0.411 RESID 48 (A): N 118.980 118.980 123.051 -4.071 RESID 48 (A): HA 4.594 4.594 4.666 -0.072 RESID 48 (A): C 177.503 177.503 176.584 0.919 RESID 48 (A): CA 50.742 50.742 51.719 -0.978 RESID 48 (A): CB 22.001 22.001 20.899 1.102 RESID 48 (A): H 7.765 7.765 7.546 0.219 RESID 49 (I): N 122.249 122.249 122.403 -0.154 RESID 49 (I): HA 3.288 3.288 4.081 -0.793 RESID 49 (I): C 176.947 176.947 177.080 -0.133 RESID 49 (I): CA 62.863 62.863 63.080 -0.217 RESID 49 (I): CB 37.336 37.336 38.350 -1.014 RESID 49 (I): H 8.755 8.755 8.450 0.305 RESID 50 (G): N 108.009 108.009 105.909 2.100 RESID 50 (G): C 176.605 176.605 176.207 0.398 RESID 50 (G): CA 46.740 46.740 46.926 -0.186 RESID 50 (G): H 8.445 8.445 8.303 0.142 RESID 51 (D): N 119.967 119.967 121.626 -1.659 RESID 51 (D): HA 4.325 4.325 4.308 0.017 RESID 51 (D): C 178.001 178.001 177.745 0.256 RESID 51 (D): CA 56.337 56.337 57.103 -0.766 RESID 51 (D): CB 41.213 41.213 40.737 0.476 RESID 51 (D): H 7.254 7.254 8.000 -0.746 RESID 52 (A): N 124.625 124.625 120.987 3.638 RESID 52 (A): HA 2.278 2.278 3.924 -1.646 RESID 52 (A): C 178.538 178.538 179.527 -0.989 RESID 52 (A): CA 54.040 54.040 54.742 -0.702 RESID 52 (A): CB 17.459 17.459 18.289 -0.830 RESID 52 (A): H 6.887 6.887 7.886 -0.999 RESID 53 (V): N 117.327 117.327 117.515 -0.188 RESID 53 (V): HA 3.091 3.091 3.612 -0.521 RESID 53 (V): C 178.081 178.081 178.016 0.065 RESID 53 (V): CA 67.040 67.040 66.295 0.745 RESID 53 (V): CB 31.204 31.204 30.764 0.440 RESID 53 (V): H 7.969 7.969 7.757 0.212 RESID 54 (S): N 115.334 115.334 115.630 -0.296 RESID 54 (S): HA 4.059 4.059 4.024 0.035 RESID 54 (S): C 176.539 176.539 176.094 0.445 RESID 54 (S): CA 61.625 61.625 61.339 0.286 RESID 54 (S): CB 62.402 62.402 62.711 -0.309 RESID 54 (S): H 7.768 7.768 7.892 -0.124 RESID 55 (A): N 123.563 123.563 124.379 -0.816 RESID 55 (A): HA 3.973 3.973 4.074 -0.101 RESID 55 (A): C 180.700 180.700 179.581 1.119 RESID 55 (A): CA 55.004 55.004 54.798 0.206 RESID 55 (A): CB 18.336 18.336 18.131 0.205 RESID 55 (A): H 7.195 7.195 7.422 -0.227 RESID 56 (V): N 120.853 120.853 119.818 1.035 RESID 56 (V): HA 3.057 3.057 3.352 -0.295 RESID 56 (V): C 176.088 176.088 177.401 -1.313 RESID 56 (V): CA 65.917 65.917 66.959 -1.042 RESID 56 (V): CB 30.315 30.315 31.119 -0.804 RESID 56 (V): H 7.686 7.686 7.922 -0.236 RESID 57 (S): N 113.822 113.822 113.883 -0.061 RESID 57 (S): HA 3.169 3.169 3.778 -0.609 RESID 57 (S): C 176.321 176.321 176.729 -0.408 RESID 57 (S): CA 60.743 60.743 61.170 -0.427 RESID 57 (S): CB 63.101 63.101 62.814 0.287 RESID 57 (S): H 7.738 7.738 7.624 0.114 RESID 58 (R): N 116.993 116.993 121.846 -4.853 RESID 58 (R): HA 4.018 4.018 4.059 -0.041 RESID 58 (R): C 178.921 178.921 178.544 0.377 RESID 58 (R): CA 59.084 59.084 58.898 0.187 RESID 58 (R): CB 30.055 30.055 29.823 0.232 RESID 58 (R): H 7.576 7.576 7.803 -0.227 RESID 59 (R): N 120.229 120.229 118.788 1.441 RESID 59 (R): HA 4.090 4.090 4.030 0.060 RESID 59 (R): C 177.979 177.979 178.616 -0.637 RESID 59 (R): CA 57.444 57.444 58.507 -1.063 RESID 59 (R): CB 28.379 28.379 29.617 -1.238 RESID 59 (R): H 7.570 7.570 7.802 -0.232 RESID 60 (A): N 121.756 121.756 120.852 0.904 RESID 60 (A): HA 3.671 3.671 4.080 -0.409 RESID 60 (A): C 179.172 179.172 178.665 0.507 RESID 60 (A): CA 55.524 55.524 54.966 0.558 RESID 60 (A): CB 16.703 16.703 18.482 -1.778 RESID 60 (A): H 8.696 8.696 8.212 0.484 RESID 61 (D): N 118.500 118.500 118.307 0.193 RESID 61 (D): HA 4.385 4.385 4.466 -0.081 RESID 61 (D): C 180.565 180.565 178.495 2.070 RESID 61 (D): CA 57.523 57.523 56.903 0.620 RESID 61 (D): CB 39.649 39.649 41.098 -1.449 RESID 61 (D): H 8.137 8.137 8.033 0.104 RESID 62 (K): N 122.101 122.101 118.152 3.949 RESID 62 (K): HA 3.952 3.952 4.182 -0.230 RESID 62 (K): C 178.554 178.554 178.389 0.165 RESID 62 (K): CA 59.099 59.099 58.445 0.654 RESID 62 (K): CB 29.473 29.473 32.369 -2.896 RESID 62 (K): H 8.024 8.024 7.636 0.388 RESID 63 (E): N 116.090 116.090 116.084 0.006 RESID 63 (E): HA 4.344 4.344 4.418 -0.074 RESID 63 (E): C 176.266 176.266 177.312 -1.046 RESID 63 (E): CA 55.750 55.750 56.204 -0.454 RESID 63 (E): CB 29.418 29.418 30.439 -1.021 RESID 63 (E): H 7.834 7.834 7.777 0.057 RESID 64 (G): N 108.817 108.817 107.451 1.366 RESID 64 (G): C 174.442 174.442 174.185 0.257 RESID 64 (G): CA 45.605 45.605 45.270 0.335 RESID 64 (G): H 7.934 7.934 7.623 0.311 RESID 65 (A): N 123.776 123.776 122.737 1.039 RESID 65 (A): HA 4.380 4.380 4.496 -0.116 RESID 65 (A): C 176.492 176.492 177.478 -0.986 RESID 65 (A): CA 52.121 52.121 51.913 0.208 RESID 65 (A): CB 20.247 20.247 19.965 0.282 RESID 65 (A): H 8.271 8.271 7.814 0.457 RESID 66 (A): N 122.824 122.824 126.886 -4.062 RESID 66 (A): HA 4.412 4.412 4.198 0.214 RESID 66 (A): C 179.038 179.038 177.467 1.571 RESID 66 (A): CA 53.490 53.490 54.010 -0.520 RESID 66 (A): CB 20.555 20.555 19.617 0.938 RESID 66 (A): H 8.464 8.464 8.441 0.023 RESID 67 (S): N 109.756 109.756 110.819 -1.063 RESID 67 (S): HA 5.646 5.646 5.591 0.055 RESID 67 (S): C 172.183 172.183 173.068 -0.885 RESID 67 (S): CA 56.725 56.725 57.471 -0.746 RESID 67 (S): CB 66.381 66.381 67.054 -0.673 RESID 67 (S): H 8.034 8.034 8.079 -0.045 RESID 68 (F): N 116.125 116.125 116.121 0.004 RESID 68 (F): HA 6.023 6.023 5.824 0.199 RESID 68 (F): C 171.221 171.221 173.137 -1.916 RESID 68 (F): CA 55.671 55.671 56.391 -0.720 RESID 68 (F): CB 42.915 42.915 42.736 0.179 RESID 68 (F): H 8.534 8.534 8.926 -0.392 RESID 69 (Y): N 120.475 120.475 119.263 1.212 RESID 69 (Y): HA 4.764 4.764 4.848 -0.084 RESID 69 (Y): C 174.446 174.446 173.502 0.944 RESID 69 (Y): CA 57.026 57.026 58.106 -1.080 RESID 69 (Y): CB 43.495 43.495 41.975 1.520 RESID 69 (Y): H 9.297 9.297 8.935 0.362 RESID 70 (V): N 129.114 129.114 127.641 1.473 RESID 70 (V): HA 3.725 3.725 4.100 -0.375 RESID 70 (V): C 174.122 174.122 175.454 -1.332 RESID 70 (V): CA 64.325 64.325 63.490 0.835 RESID 70 (V): CB 30.659 30.659 30.588 0.071 RESID 70 (V): H 8.700 8.700 8.651 0.049 RESID 71 (V): N 126.782 126.782 127.714 -0.932 RESID 71 (V): HA 3.801 3.801 4.162 -0.361 RESID 71 (V): C 176.347 176.347 175.450 0.897 RESID 71 (V): CA 62.922 62.922 62.425 0.497 RESID 71 (V): CB 33.335 33.335 33.530 -0.195 RESID 71 (V): H 8.616 8.616 8.423 0.193 RESID 72 (D): N 117.539 117.539 118.746 -1.207 RESID 72 (D): HA 4.762 4.762 4.942 -0.180 RESID 72 (D): C 174.304 174.304 173.772 0.532 RESID 72 (D): CA 54.801 54.801 53.258 1.543 RESID 72 (D): CB 45.056 45.056 43.602 1.454 RESID 72 (D): H 7.582 7.582 7.698 -0.116 RESID 73 (T): N 116.553 116.553 112.547 4.006 RESID 73 (T): HA 5.001 5.001 5.523 -0.522 RESID 73 (T): C 173.416 173.416 173.469 -0.053 RESID 73 (T): CA 60.724 60.724 60.185 0.539 RESID 73 (T): CB 70.966 70.966 71.721 -0.755 RESID 73 (T): H 8.015 8.015 8.225 -0.210 RESID 74 (S): N 117.369 117.369 119.386 -2.017 RESID 74 (S): HA 4.569 4.569 4.951 -0.382 RESID 74 (S): C 172.077 172.077 174.257 -2.180 RESID 74 (S): CA 57.853 57.853 57.664 0.189 RESID 74 (S): CB 65.692 65.692 65.169 0.522 RESID 74 (S): H 8.669 8.669 8.912 -0.243 RESID 75 (E): N 124.926 124.926 125.656 -0.730 RESID 75 (E): HA 4.028 4.028 4.541 -0.513 RESID 75 (E): C 176.203 176.203 176.653 -0.450 RESID 75 (E): CA 55.403 55.403 55.882 -0.479 RESID 75 (E): CB 30.490 30.490 30.567 -0.076 RESID 75 (E): H 8.363 8.363 8.591 -0.228 RESID 76 (F): N 123.612 123.612 118.351 5.261 RESID 76 (F): H 8.165 8.165 8.407 -0.242 RESID 79 (S): HA 4.231 4.231 4.095 0.136 RESID 79 (S): C 175.491 175.491 174.437 1.054 RESID 79 (S): CA 59.249 59.249 58.954 0.295 RESID 79 (S): CB 64.551 64.551 62.239 2.312 RESID 80 (G): N 112.788 112.788 103.152 9.636 RESID 80 (G): C 173.159 173.159 174.067 -0.908 RESID 80 (G): CA 45.591 45.591 45.050 0.541 RESID 80 (G): H 9.057 9.057 8.486 0.571 RESID 81 (N): N 118.191 118.191 118.977 -0.786 RESID 81 (N): HA 5.014 5.014 5.435 -0.421 RESID 81 (N): C 174.456 174.456 174.174 0.282 RESID 81 (N): CA 52.749 52.749 53.267 -0.518 RESID 81 (N): CB 39.791 39.791 40.441 -0.650 RESID 81 (N): H 7.771 7.771 7.583 0.188 RESID 82 (W): N 121.855 121.855 120.998 0.857 RESID 82 (W): HA 5.224 5.224 5.320 -0.096 RESID 82 (W): C 175.336 175.336 175.001 0.335 RESID 82 (W): CA 56.205 56.205 53.898 2.308 RESID 82 (W): CB 32.840 32.840 30.462 2.377 RESID 82 (W): H 9.138 9.138 9.086 0.052 RESID 83 (R): N 121.329 121.329 126.868 -5.539 RESID 83 (R): HA 5.163 5.163 4.351 0.812 RESID 83 (R): C 175.012 175.012 174.598 0.414 RESID 83 (R): CA 55.111 55.111 55.819 -0.708 RESID 83 (R): CB 32.912 32.912 30.243 2.669 RESID 83 (R): H 9.080 9.080 8.735 0.345 RESID 84 (V): N 128.424 128.424 128.025 0.399 RESID 84 (V): HA 4.746 4.746 4.233 0.513 RESID 84 (V): C 173.087 173.087 174.648 -1.561 RESID 84 (V): CA 60.910 60.910 61.379 -0.469 RESID 84 (V): CB 34.156 34.156 32.237 1.919 RESID 84 (V): H 9.442 9.442 8.289 1.153 RESID 85 (V): N 126.897 126.897 127.584 -0.687 RESID 85 (V): HA 4.742 4.742 4.333 0.409 RESID 85 (V): C 175.225 175.225 174.054 1.171 RESID 85 (V): CA 60.627 60.627 60.994 -0.367 RESID 85 (V): CB 34.130 34.130 32.931 1.199 RESID 85 (V): H 8.697 8.697 8.838 -0.141 RESID 86 (A): N 128.589 128.589 130.378 -1.789 RESID 86 (A): HA 5.353 5.353 5.153 0.200 RESID 86 (A): C 174.893 174.893 175.428 -0.535 RESID 86 (A): CA 50.509 50.509 50.161 0.348 RESID 86 (A): CB 23.493 23.493 22.229 1.264 RESID 86 (A): H 9.346 9.346 9.082 0.264 RESID 87 (D): N 124.072 124.072 125.295 -1.223 RESID 87 (D): HA 5.532 5.532 4.718 0.814 RESID 87 (D): C 176.231 176.231 175.582 0.649 RESID 87 (D): CA 54.220 54.220 55.902 -1.682 RESID 87 (D): CB 42.819 42.819 42.939 -0.120 RESID 87 (D): H 8.803 8.803 8.146 0.657 RESID 88 (V): N 111.577 111.577 116.509 -4.932 RESID 88 (V): HA 5.172 5.172 4.706 0.466 RESID 88 (V): C 173.940 173.940 174.097 -0.157 RESID 88 (V): CA 59.203 59.203 59.967 -0.764 RESID 88 (V): CB 34.159 34.159 34.388 -0.229 RESID 88 (V): H 7.900 7.900 8.176 -0.276 RESID 89 (Y): N 117.873 117.873 122.172 -4.299 RESID 89 (Y): HA 4.999 4.999 5.080 -0.081 RESID 89 (Y): C 176.201 176.201 175.326 0.875 RESID 89 (Y): CA 57.535 57.535 56.738 0.797 RESID 89 (Y): CB 41.235 41.235 41.551 -0.316 RESID 89 (Y): H 8.290 8.290 9.048 -0.758 RESID 90 (K): N 121.674 121.674 124.472 -2.798 RESID 90 (K): HA 4.519 4.519 4.407 0.112 RESID 90 (K): C 175.988 175.988 175.447 0.541 RESID 90 (K): CA 55.007 55.007 55.019 -0.012 RESID 90 (K): CB 34.091 34.091 33.463 0.628 RESID 90 (K): H 8.923 8.923 8.638 0.285 N HA C CA CB H RESID 23 (A): ----- -0.557 -4.057 -0.135 0.768 ----- RESID 24 (T): -3.610 -0.166 -2.212 -0.169 0.315 0.097 RESID 25 (E): 1.748 -0.150 0.330 -1.061 -0.164 -0.029 RESID 26 (L): -0.311 -0.011 0.479 -0.157 0.476 0.200 RESID 27 (T): -1.416 ----- ----- ----- ----- -0.179 RESID 28 (P): ----- 0.049 0.918 0.072 -0.348 ----- RESID 29 (E): -1.896 -0.207 0.385 0.365 -0.409 -0.064 RESID 30 (Q): 1.554 -0.209 0.380 0.027 1.343 -0.259 RESID 31 (A): -0.699 -0.537 1.165 0.430 -0.377 0.181 RESID 32 (A): -3.133 -0.093 -0.833 -0.375 -0.554 -0.139 RESID 33 (A): -2.718 0.096 -0.559 -1.450 0.348 -0.655 RESID 34 (L): -0.072 0.105 -0.357 -0.358 2.514 0.286 RESID 35 (K): -4.114 0.308 ----- -1.707 ----- 0.006 RESID 36 (P): ----- -0.408 0.230 0.325 1.199 ----- RESID 37 (Y): -0.718 0.041 -1.552 -0.752 -0.944 0.107 RESID 38 (D): -0.463 -0.177 -0.966 -0.575 0.212 0.187 RESID 39 (R): 0.599 0.494 0.618 -0.078 0.800 0.517 RESID 40 (I): -0.330 0.058 -0.151 -1.025 1.571 0.755 RESID 41 (V): -3.948 -0.131 0.112 0.004 0.686 -0.057 RESID 42 (I): 2.987 -0.263 0.200 -0.288 -0.214 0.355 RESID 43 (T): 4.325 1.151 -0.408 -1.459 1.677 0.259 RESID 44 (G): -3.284 ----- 10.164 1.636 ----- 0.008 RESID 45 (R): 0.577 -0.004 -0.315 0.375 -4.035 -0.823 RESID 46 (F): -6.197 ----- ----- ----- ----- -1.344 RESID 47 (N): -5.168 -0.191 0.778 1.649 -2.739 -0.411 RESID 48 (A): -4.071 -0.072 0.919 -0.978 1.102 0.219 RESID 49 (I): -0.154 -0.793 -0.133 -0.217 -1.014 0.305 RESID 50 (G): 2.100 ----- 0.398 -0.186 ----- 0.142 RESID 51 (D): -1.659 0.017 0.256 -0.766 0.476 -0.746 RESID 52 (A): 3.638 -1.646 -0.989 -0.702 -0.830 -0.999 RESID 53 (V): -0.188 -0.521 0.065 0.745 0.440 0.212 RESID 54 (S): -0.296 0.035 0.445 0.286 -0.309 -0.124 RESID 55 (A): -0.816 -0.101 1.119 0.206 0.205 -0.227 RESID 56 (V): 1.035 -0.295 -1.313 -1.042 -0.804 -0.236 RESID 57 (S): -0.061 -0.609 -0.408 -0.427 0.287 0.114 RESID 58 (R): -4.853 -0.041 0.377 0.187 0.232 -0.227 RESID 59 (R): 1.441 0.060 -0.637 -1.063 -1.238 -0.232 RESID 60 (A): 0.904 -0.409 0.507 0.558 -1.778 0.484 RESID 61 (D): 0.193 -0.081 2.070 0.620 -1.449 0.104 RESID 62 (K): 3.949 -0.230 0.165 0.654 -2.896 0.388 RESID 63 (E): 0.006 -0.074 -1.046 -0.454 -1.021 0.057 RESID 64 (G): 1.366 ----- 0.257 0.335 ----- 0.311 RESID 65 (A): 1.039 -0.116 -0.986 0.208 0.282 0.457 RESID 66 (A): -4.062 0.214 1.571 -0.520 0.938 0.023 RESID 67 (S): -1.063 0.055 -0.885 -0.746 -0.673 -0.045 RESID 68 (F): 0.004 0.199 -1.916 -0.720 0.179 -0.392 RESID 69 (Y): 1.212 -0.084 0.944 -1.080 1.520 0.362 RESID 70 (V): 1.473 -0.375 -1.332 0.835 0.071 0.049 RESID 71 (V): -0.932 -0.361 0.897 0.497 -0.195 0.193 RESID 72 (D): -1.207 -0.180 0.532 1.543 1.454 -0.116 RESID 73 (T): 4.006 -0.522 -0.053 0.539 -0.755 -0.210 RESID 74 (S): -2.017 -0.382 -2.180 0.189 0.522 -0.243 RESID 75 (E): -0.730 -0.513 -0.450 -0.479 -0.076 -0.228 RESID 76 (F): 5.261 ----- ----- ----- ----- -0.242 RESID 79 (S): ----- 0.136 1.054 0.295 2.312 ----- RESID 80 (G): 9.636 ----- -0.908 0.541 ----- 0.571 RESID 81 (N): -0.786 -0.421 0.282 -0.518 -0.650 0.188 RESID 82 (W): 0.857 -0.096 0.335 2.308 2.377 0.052 RESID 83 (R): -5.539 0.812 0.414 -0.708 2.669 0.345 RESID 84 (V): 0.399 0.513 -1.561 -0.469 1.919 1.153 RESID 85 (V): -0.687 0.409 1.171 -0.367 1.199 -0.141 RESID 86 (A): -1.789 0.200 -0.535 0.348 1.264 0.264 RESID 87 (D): -1.223 0.814 0.649 -1.682 -0.120 0.657 RESID 88 (V): -4.932 0.466 -0.157 -0.764 -0.229 -0.276 RESID 89 (Y): -4.299 -0.081 0.875 0.797 -0.316 -0.758 RESID 90 (K): -2.798 0.112 0.541 -0.012 0.628 0.285 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 63 Average Difference: 0.489 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 67 Average Difference: 0.064 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.654 ppm Count: 62 Average Difference: -0.076 +/- 1.665 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 63 Average Difference: 0.110 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 58 Average Difference: -0.135 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 63 Average Difference: -0.003 +/- 0.419 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 126.610 -0.896 RESID 22 (A): H 7.847 7.847 7.880 -0.033 RESID 23 (A): HA 4.092 4.092 4.451 -0.359 RESID 23 (A): C 173.419 173.419 177.260 -3.841 RESID 23 (A): CA 51.518 51.518 51.937 -0.419 RESID 23 (A): CB 20.627 20.627 18.698 1.929 RESID 24 (T): N 116.995 116.995 122.538 -5.543 RESID 24 (T): HA 4.178 4.178 4.298 -0.120 RESID 24 (T): C 172.092 172.092 173.850 -1.758 RESID 24 (T): CA 62.513 62.513 62.485 0.028 RESID 24 (T): CB 70.299 70.299 69.677 0.622 RESID 24 (T): H 8.348 8.348 8.299 0.049 RESID 25 (E): N 128.063 128.063 127.972 0.091 RESID 25 (E): HA 2.971 2.971 3.317 -0.346 RESID 25 (E): C 176.140 176.140 175.766 0.374 RESID 25 (E): CA 55.053 55.053 56.182 -1.129 RESID 25 (E): CB 29.593 29.593 29.602 -0.009 RESID 25 (E): H 8.518 8.518 8.478 0.040 RESID 26 (L): N 128.014 128.014 128.429 -0.415 RESID 26 (L): HA 4.376 4.376 4.340 0.036 RESID 26 (L): C 177.240 177.240 176.972 0.268 RESID 26 (L): CA 54.104 54.104 54.754 -0.650 RESID 26 (L): CB 43.233 43.233 42.703 0.530 RESID 26 (L): H 8.487 8.487 8.371 0.116 RESID 27 (T): N 110.909 110.909 110.914 -0.005 RESID 27 (T): H 8.052 8.052 8.027 0.025 RESID 28 (P): HA 3.707 3.707 3.566 0.141 RESID 28 (P): C 179.595 179.595 178.772 0.823 RESID 28 (P): CA 65.752 65.752 65.192 0.560 RESID 28 (P): CB 31.407 31.407 31.743 -0.336 RESID 29 (E): N 116.083 116.083 117.977 -1.894 RESID 29 (E): HA 3.829 3.829 4.026 -0.197 RESID 29 (E): C 179.461 179.461 178.981 0.480 RESID 29 (E): CA 59.728 59.728 59.335 0.393 RESID 29 (E): CB 28.787 28.787 29.113 -0.326 RESID 29 (E): H 8.449 8.449 8.661 -0.212 RESID 30 (Q): N 119.269 119.269 117.858 1.411 RESID 30 (Q): HA 3.823 3.823 4.101 -0.278 RESID 30 (Q): C 178.660 178.660 178.248 0.412 RESID 30 (Q): CA 57.808 57.808 57.600 0.208 RESID 30 (Q): CB 29.581 29.581 28.294 1.287 RESID 30 (Q): H 7.383 7.383 7.435 -0.052 RESID 31 (A): N 120.163 120.163 121.566 -1.403 RESID 31 (A): HA 3.258 3.258 3.850 -0.592 RESID 31 (A): C 179.172 179.172 178.995 0.177 RESID 31 (A): CA 54.221 54.221 54.130 0.091 RESID 31 (A): CB 17.456 17.456 17.843 -0.387 RESID 31 (A): H 8.037 8.037 8.094 -0.057 RESID 32 (A): N 116.614 116.614 119.108 -2.494 RESID 32 (A): HA 3.977 3.977 4.108 -0.131 RESID 32 (A): C 178.159 178.159 178.528 -0.369 RESID 32 (A): CA 53.575 53.575 53.977 -0.402 RESID 32 (A): CB 18.244 18.244 18.541 -0.297 RESID 32 (A): H 7.231 7.231 7.634 -0.403 RESID 33 (A): N 118.162 118.162 121.046 -2.884 RESID 33 (A): HA 4.250 4.250 4.296 -0.046 RESID 33 (A): C 176.862 176.862 178.110 -1.248 RESID 33 (A): CA 52.158 52.158 52.973 -0.815 RESID 33 (A): CB 19.637 19.637 19.418 0.219 RESID 33 (A): H 6.941 6.941 7.639 -0.698 RESID 34 (L): N 119.497 119.497 119.759 -0.262 RESID 34 (L): HA 4.580 4.580 4.515 0.065 RESID 34 (L): C 175.517 175.517 175.917 -0.400 RESID 34 (L): CA 53.385 53.385 54.130 -0.745 RESID 34 (L): CB 46.147 46.147 43.070 3.077 RESID 34 (L): H 7.353 7.353 7.601 -0.248 RESID 35 (K): N 120.623 120.623 122.186 -1.563 RESID 35 (K): HA 4.992 4.992 4.719 0.273 RESID 35 (K): CA 52.386 52.386 53.361 -0.975 RESID 35 (K): H 8.474 8.474 8.439 0.035 RESID 36 (P): HA 3.859 3.859 4.140 -0.281 RESID 36 (P): C 176.599 176.599 176.533 0.066 RESID 36 (P): CA 62.929 62.929 62.216 0.713 RESID 36 (P): CB 32.965 32.965 31.616 1.349 RESID 37 (Y): N 117.338 117.338 120.794 -3.456 RESID 37 (Y): HA 4.793 4.793 4.525 0.268 RESID 37 (Y): C 174.043 174.043 175.612 -1.569 RESID 37 (Y): CA 56.537 56.537 57.851 -1.314 RESID 37 (Y): CB 38.868 38.868 39.312 -0.444 RESID 37 (Y): H 8.514 8.514 8.585 -0.071 RESID 38 (D): N 118.814 118.814 118.612 0.202 RESID 38 (D): HA 4.435 4.435 4.614 -0.179 RESID 38 (D): C 172.619 172.619 173.508 -0.889 RESID 38 (D): CA 52.407 52.407 53.387 -0.980 RESID 38 (D): CB 43.197 43.197 42.974 0.223 RESID 38 (D): H 7.146 7.146 6.972 0.174 RESID 39 (R): N 121.789 121.789 121.142 0.647 RESID 39 (R): HA 5.143 5.143 4.673 0.470 RESID 39 (R): C 175.199 175.199 174.534 0.665 RESID 39 (R): CA 55.216 55.216 55.310 -0.095 RESID 39 (R): CB 33.535 33.535 32.729 0.806 RESID 39 (R): H 8.683 8.683 8.203 0.480 RESID 40 (I): N 122.495 122.495 123.179 -0.684 RESID 40 (I): HA 4.536 4.536 4.462 0.074 RESID 40 (I): C 173.378 173.378 173.869 -0.491 RESID 40 (I): CA 59.241 59.241 60.398 -1.157 RESID 40 (I): CB 41.395 41.395 39.343 2.052 RESID 40 (I): H 9.407 9.407 8.574 0.833 RESID 41 (V): N 121.345 121.345 123.981 -2.636 RESID 41 (V): HA 4.909 4.909 5.016 -0.107 RESID 41 (V): C 175.964 175.964 175.598 0.366 RESID 41 (V): CA 60.780 60.780 60.878 -0.098 RESID 41 (V): CB 34.265 34.265 33.249 1.016 RESID 41 (V): H 8.162 8.162 8.159 0.003 RESID 42 (I): N 127.439 127.439 123.646 3.793 RESID 42 (I): HA 4.607 4.607 4.857 -0.250 RESID 42 (I): C 174.602 174.602 174.283 0.319 RESID 42 (I): CA 59.121 59.121 59.153 -0.032 RESID 42 (I): CB 41.225 41.225 41.414 -0.189 RESID 42 (I): H 9.216 9.216 8.699 0.517 RESID 43 (T): N 116.415 116.415 111.786 4.629 RESID 43 (T): HA 5.709 5.709 4.523 1.186 RESID 43 (T): C 174.350 174.350 174.300 0.050 RESID 43 (T): CA 59.016 59.016 60.101 -1.085 RESID 43 (T): CB 71.587 71.587 69.804 1.783 RESID 43 (T): H 8.331 8.331 8.075 0.256 RESID 44 (G): N 108.844 108.844 112.399 -3.555 RESID 44 (G): C 182.523 182.523 172.732 9.791 RESID 44 (G): CA 45.118 45.118 43.646 1.472 RESID 44 (G): H 8.301 8.301 8.070 0.231 RESID 45 (R): N 120.984 120.984 126.724 -5.740 RESID 45 (R): HA 4.742 4.742 4.261 0.481 RESID 45 (R): C 175.296 175.296 175.995 -0.699 RESID 45 (R): CA 54.732 54.732 55.834 -1.102 RESID 45 (R): CB 29.624 29.624 31.666 -2.042 RESID 45 (R): H 7.834 7.834 8.341 -0.507 RESID 46 (F): N 121.772 121.772 125.714 -3.942 RESID 46 (F): H 7.522 7.522 8.614 -1.092 RESID 47 (N): N 118.980 118.980 124.862 -5.882 RESID 47 (N): HA 4.515 4.515 4.720 -0.205 RESID 47 (N): C 174.756 174.756 173.718 1.038 RESID 47 (N): CA 54.988 54.988 52.892 2.095 RESID 47 (N): CB 38.817 38.817 40.485 -1.668 RESID 47 (N): H 7.765 7.765 8.337 -0.572 RESID 48 (A): N 118.980 118.980 121.528 -2.548 RESID 48 (A): HA 4.594 4.594 4.504 0.090 RESID 48 (A): C 177.503 177.503 176.380 1.123 RESID 48 (A): CA 50.742 50.742 51.968 -1.226 RESID 48 (A): CB 22.001 22.001 20.151 1.849 RESID 48 (A): H 7.765 7.765 7.555 0.210 RESID 49 (I): N 122.249 122.249 120.502 1.747 RESID 49 (I): HA 3.288 3.288 4.162 -0.874 RESID 49 (I): C 176.947 176.947 177.087 -0.140 RESID 49 (I): CA 62.863 62.863 62.910 -0.047 RESID 49 (I): CB 37.336 37.336 38.353 -1.017 RESID 49 (I): H 8.755 8.755 8.406 0.349 RESID 50 (G): N 108.009 108.009 106.570 1.439 RESID 50 (G): C 176.605 176.605 175.651 0.954 RESID 50 (G): CA 46.740 46.740 45.991 0.749 RESID 50 (G): H 8.445 8.445 8.456 -0.011 RESID 51 (D): N 119.967 119.967 122.114 -2.147 RESID 51 (D): HA 4.325 4.325 4.356 -0.031 RESID 51 (D): C 178.001 178.001 177.785 0.216 RESID 51 (D): CA 56.337 56.337 57.609 -1.272 RESID 51 (D): CB 41.213 41.213 40.843 0.371 RESID 51 (D): H 7.254 7.254 8.175 -0.921 RESID 52 (A): N 124.625 124.625 120.858 3.767 RESID 52 (A): HA 2.278 2.278 3.852 -1.574 RESID 52 (A): C 178.538 178.538 179.460 -0.922 RESID 52 (A): CA 54.040 54.040 54.736 -0.696 RESID 52 (A): CB 17.459 17.459 18.153 -0.694 RESID 52 (A): H 6.887 6.887 7.789 -0.902 RESID 53 (V): N 117.327 117.327 117.764 -0.437 RESID 53 (V): HA 3.091 3.091 3.486 -0.395 RESID 53 (V): C 178.081 178.081 177.805 0.276 RESID 53 (V): CA 67.040 67.040 66.486 0.554 RESID 53 (V): CB 31.204 31.204 31.565 -0.361 RESID 53 (V): H 7.969 7.969 7.714 0.255 RESID 54 (S): N 115.334 115.334 115.059 0.275 RESID 54 (S): HA 4.059 4.059 4.150 -0.091 RESID 54 (S): C 176.539 176.539 176.159 0.380 RESID 54 (S): CA 61.625 61.625 61.597 0.028 RESID 54 (S): CB 62.402 62.402 63.007 -0.605 RESID 54 (S): H 7.768 7.768 8.013 -0.245 RESID 55 (A): N 123.563 123.563 123.774 -0.211 RESID 55 (A): HA 3.973 3.973 4.086 -0.113 RESID 55 (A): C 180.700 180.700 179.612 1.088 RESID 55 (A): CA 55.004 55.004 54.720 0.284 RESID 55 (A): CB 18.336 18.336 18.100 0.236 RESID 55 (A): H 7.195 7.195 7.532 -0.337 RESID 56 (V): N 120.853 120.853 119.783 1.070 RESID 56 (V): HA 3.057 3.057 3.375 -0.318 RESID 56 (V): C 176.088 176.088 177.535 -1.447 RESID 56 (V): CA 65.917 65.917 66.923 -1.006 RESID 56 (V): CB 30.315 30.315 31.223 -0.908 RESID 56 (V): H 7.686 7.686 7.972 -0.286 RESID 57 (S): N 113.822 113.822 113.806 0.016 RESID 57 (S): HA 3.169 3.169 4.018 -0.849 RESID 57 (S): C 176.321 176.321 176.613 -0.292 RESID 57 (S): CA 60.743 60.743 61.490 -0.747 RESID 57 (S): CB 63.101 63.101 63.057 0.044 RESID 57 (S): H 7.738 7.738 7.548 0.190 RESID 58 (R): N 116.993 116.993 121.582 -4.589 RESID 58 (R): HA 4.018 4.018 3.995 0.023 RESID 58 (R): C 178.921 178.921 178.180 0.741 RESID 58 (R): CA 59.084 59.084 59.353 -0.269 RESID 58 (R): CB 30.055 30.055 30.114 -0.059 RESID 58 (R): H 7.576 7.576 8.144 -0.568 RESID 59 (R): N 120.229 120.229 119.440 0.789 RESID 59 (R): HA 4.090 4.090 4.064 0.026 RESID 59 (R): C 177.979 177.979 178.430 -0.451 RESID 59 (R): CA 57.444 57.444 58.334 -0.890 RESID 59 (R): CB 28.379 28.379 29.634 -1.255 RESID 59 (R): H 7.570 7.570 7.795 -0.225 RESID 60 (A): N 121.756 121.756 121.198 0.558 RESID 60 (A): HA 3.671 3.671 4.046 -0.375 RESID 60 (A): C 179.172 179.172 179.075 0.097 RESID 60 (A): CA 55.524 55.524 55.419 0.105 RESID 60 (A): CB 16.703 16.703 18.358 -1.655 RESID 60 (A): H 8.696 8.696 8.187 0.509 RESID 61 (D): N 118.500 118.500 118.610 -0.110 RESID 61 (D): HA 4.385 4.385 4.425 -0.040 RESID 61 (D): C 180.565 180.565 178.547 2.018 RESID 61 (D): CA 57.523 57.523 57.036 0.487 RESID 61 (D): CB 39.649 39.649 41.040 -1.391 RESID 61 (D): H 8.137 8.137 8.055 0.082 RESID 62 (K): N 122.101 122.101 118.468 3.633 RESID 62 (K): HA 3.952 3.952 4.147 -0.195 RESID 62 (K): C 178.554 178.554 178.939 -0.385 RESID 62 (K): CA 59.099 59.099 58.182 0.917 RESID 62 (K): CB 29.473 29.473 32.357 -2.884 RESID 62 (K): H 8.024 8.024 7.673 0.351 RESID 63 (E): N 116.090 116.090 116.034 0.056 RESID 63 (E): HA 4.344 4.344 4.359 -0.015 RESID 63 (E): C 176.266 176.266 176.954 -0.688 RESID 63 (E): CA 55.750 55.750 56.688 -0.938 RESID 63 (E): CB 29.418 29.418 30.225 -0.807 RESID 63 (E): H 7.834 7.834 7.925 -0.091 RESID 64 (G): N 108.817 108.817 106.106 2.711 RESID 64 (G): C 174.442 174.442 174.128 0.314 RESID 64 (G): CA 45.605 45.605 44.977 0.628 RESID 64 (G): H 7.934 7.934 7.328 0.606 RESID 65 (A): N 123.776 123.776 122.857 0.919 RESID 65 (A): HA 4.380 4.380 4.627 -0.247 RESID 65 (A): C 176.492 176.492 176.552 -0.060 RESID 65 (A): CA 52.121 52.121 51.448 0.673 RESID 65 (A): CB 20.247 20.247 19.988 0.259 RESID 65 (A): H 8.271 8.271 8.064 0.207 RESID 66 (A): N 122.824 122.824 125.638 -2.814 RESID 66 (A): HA 4.412 4.412 4.334 0.078 RESID 66 (A): C 179.038 179.038 176.967 2.071 RESID 66 (A): CA 53.490 53.490 53.459 0.031 RESID 66 (A): CB 20.555 20.555 19.745 0.809 RESID 66 (A): H 8.464 8.464 8.543 -0.079 RESID 67 (S): N 109.756 109.756 111.651 -1.895 RESID 67 (S): HA 5.646 5.646 5.313 0.333 RESID 67 (S): C 172.183 172.183 173.203 -1.020 RESID 67 (S): CA 56.725 56.725 57.463 -0.738 RESID 67 (S): CB 66.381 66.381 67.107 -0.726 RESID 67 (S): H 8.034 8.034 8.123 -0.089 RESID 68 (F): N 116.125 116.125 116.106 0.019 RESID 68 (F): HA 6.023 6.023 5.715 0.308 RESID 68 (F): C 171.221 171.221 172.995 -1.774 RESID 68 (F): CA 55.671 55.671 56.607 -0.936 RESID 68 (F): CB 42.915 42.915 42.407 0.508 RESID 68 (F): H 8.534 8.534 8.857 -0.323 RESID 69 (Y): N 120.475 120.475 119.225 1.250 RESID 69 (Y): HA 4.764 4.764 4.891 -0.127 RESID 69 (Y): C 174.446 174.446 173.571 0.875 RESID 69 (Y): CA 57.026 57.026 58.123 -1.097 RESID 69 (Y): CB 43.495 43.495 42.042 1.453 RESID 69 (Y): H 9.297 9.297 9.205 0.092 RESID 70 (V): N 129.114 129.114 126.869 2.245 RESID 70 (V): HA 3.725 3.725 4.025 -0.300 RESID 70 (V): C 174.122 174.122 176.254 -2.132 RESID 70 (V): CA 64.325 64.325 63.455 0.870 RESID 70 (V): CB 30.659 30.659 31.411 -0.752 RESID 70 (V): H 8.700 8.700 8.588 0.112 RESID 71 (V): N 126.782 126.782 124.006 2.776 RESID 71 (V): HA 3.801 3.801 4.286 -0.485 RESID 71 (V): C 176.347 176.347 175.866 0.481 RESID 71 (V): CA 62.922 62.922 62.186 0.736 RESID 71 (V): CB 33.335 33.335 32.998 0.337 RESID 71 (V): H 8.616 8.616 8.372 0.244 RESID 72 (D): N 117.539 117.539 119.964 -2.425 RESID 72 (D): HA 4.762 4.762 4.941 -0.179 RESID 72 (D): C 174.304 174.304 173.906 0.398 RESID 72 (D): CA 54.801 54.801 54.302 0.499 RESID 72 (D): CB 45.056 45.056 44.068 0.988 RESID 72 (D): H 7.582 7.582 7.799 -0.217 RESID 73 (T): N 116.553 116.553 116.218 0.335 RESID 73 (T): HA 5.001 5.001 5.036 -0.035 RESID 73 (T): C 173.416 173.416 173.975 -0.559 RESID 73 (T): CA 60.724 60.724 61.478 -0.754 RESID 73 (T): CB 70.966 70.966 70.612 0.354 RESID 73 (T): H 8.015 8.015 8.361 -0.346 RESID 74 (S): N 117.369 117.369 121.953 -4.584 RESID 74 (S): HA 4.569 4.569 4.609 -0.040 RESID 74 (S): C 172.077 172.077 174.143 -2.066 RESID 74 (S): CA 57.853 57.853 57.085 0.768 RESID 74 (S): CB 65.692 65.692 62.646 3.046 RESID 74 (S): H 8.669 8.669 8.895 -0.226 RESID 75 (E): N 124.926 124.926 127.610 -2.684 RESID 75 (E): HA 4.028 4.028 4.471 -0.443 RESID 75 (E): C 176.203 176.203 176.736 -0.533 RESID 75 (E): CA 55.403 55.403 56.339 -0.936 RESID 75 (E): CB 30.490 30.490 30.116 0.374 RESID 75 (E): H 8.363 8.363 7.921 0.442 RESID 76 (F): N 123.612 123.612 121.718 1.894 RESID 76 (F): H 8.165 8.165 8.543 -0.378 RESID 79 (S): HA 4.231 4.231 4.141 0.090 RESID 79 (S): C 175.491 175.491 175.021 0.470 RESID 79 (S): CA 59.249 59.249 58.723 0.526 RESID 79 (S): CB 64.551 64.551 62.714 1.837 RESID 80 (G): N 112.788 112.788 104.906 7.882 RESID 80 (G): C 173.159 173.159 173.582 -0.423 RESID 80 (G): CA 45.591 45.591 45.192 0.399 RESID 80 (G): H 9.057 9.057 8.564 0.493 RESID 81 (N): N 118.191 118.191 118.822 -0.631 RESID 81 (N): HA 5.014 5.014 5.504 -0.490 RESID 81 (N): C 174.456 174.456 174.384 0.072 RESID 81 (N): CA 52.749 52.749 52.728 0.021 RESID 81 (N): CB 39.791 39.791 40.767 -0.976 RESID 81 (N): H 7.771 7.771 7.853 -0.082 RESID 82 (W): N 121.855 121.855 121.878 -0.023 RESID 82 (W): HA 5.224 5.224 5.472 -0.248 RESID 82 (W): C 175.336 175.336 175.607 -0.271 RESID 82 (W): CA 56.205 56.205 53.741 2.464 RESID 82 (W): CB 32.840 32.840 29.242 3.598 RESID 82 (W): H 9.138 9.138 9.199 -0.061 RESID 83 (R): N 121.329 121.329 126.899 -5.570 RESID 83 (R): HA 5.163 5.163 4.325 0.838 RESID 83 (R): C 175.012 175.012 174.375 0.637 RESID 83 (R): CA 55.111 55.111 55.886 -0.775 RESID 83 (R): CB 32.912 32.912 30.335 2.577 RESID 83 (R): H 9.080 9.080 8.499 0.581 RESID 84 (V): N 128.424 128.424 127.558 0.866 RESID 84 (V): HA 4.746 4.746 4.230 0.516 RESID 84 (V): C 173.087 173.087 174.665 -1.578 RESID 84 (V): CA 60.910 60.910 61.652 -0.742 RESID 84 (V): CB 34.156 34.156 32.997 1.159 RESID 84 (V): H 9.442 9.442 8.244 1.198 RESID 85 (V): N 126.897 126.897 127.467 -0.570 RESID 85 (V): HA 4.742 4.742 4.429 0.313 RESID 85 (V): C 175.225 175.225 173.900 1.325 RESID 85 (V): CA 60.627 60.627 60.981 -0.354 RESID 85 (V): CB 34.130 34.130 33.046 1.084 RESID 85 (V): H 8.697 8.697 8.665 0.032 RESID 86 (A): N 128.589 128.589 130.295 -1.706 RESID 86 (A): HA 5.353 5.353 5.086 0.267 RESID 86 (A): C 174.893 174.893 174.936 -0.043 RESID 86 (A): CA 50.509 50.509 50.342 0.167 RESID 86 (A): CB 23.493 23.493 22.763 0.730 RESID 86 (A): H 9.346 9.346 8.941 0.405 RESID 87 (D): N 124.072 124.072 124.239 -0.167 RESID 87 (D): HA 5.532 5.532 4.719 0.813 RESID 87 (D): C 176.231 176.231 175.697 0.534 RESID 87 (D): CA 54.220 54.220 55.833 -1.613 RESID 87 (D): CB 42.819 42.819 42.844 -0.025 RESID 87 (D): H 8.803 8.803 8.266 0.537 RESID 88 (V): N 111.577 111.577 115.497 -3.920 RESID 88 (V): HA 5.172 5.172 4.882 0.290 RESID 88 (V): C 173.940 173.940 174.220 -0.280 RESID 88 (V): CA 59.203 59.203 60.433 -1.230 RESID 88 (V): CB 34.159 34.159 33.990 0.169 RESID 88 (V): H 7.900 7.900 8.130 -0.230 RESID 89 (Y): N 117.873 117.873 124.439 -6.566 RESID 89 (Y): HA 4.999 4.999 5.101 -0.102 RESID 89 (Y): C 176.201 176.201 175.953 0.248 RESID 89 (Y): CA 57.535 57.535 56.965 0.570 RESID 89 (Y): CB 41.235 41.235 41.666 -0.431 RESID 89 (Y): H 8.290 8.290 8.855 -0.565 RESID 90 (K): N 121.674 121.674 122.005 -0.331 RESID 90 (K): HA 4.519 4.519 4.320 0.199 RESID 90 (K): C 175.988 175.988 176.251 -0.263 RESID 90 (K): CA 55.007 55.007 55.196 -0.189 RESID 90 (K): CB 34.091 34.091 33.083 1.008 RESID 90 (K): H 8.923 8.923 8.673 0.250 N HA C CA CB H RESID 23 (A): ----- -0.359 -3.841 -0.419 1.929 ----- RESID 24 (T): -5.543 -0.120 -1.758 0.028 0.622 0.049 RESID 25 (E): 0.091 -0.346 0.374 -1.129 -0.009 0.040 RESID 26 (L): -0.415 0.036 0.268 -0.650 0.530 0.116 RESID 27 (T): -0.005 ----- ----- ----- ----- 0.025 RESID 28 (P): ----- 0.141 0.823 0.560 -0.336 ----- RESID 29 (E): -1.894 -0.197 0.480 0.393 -0.326 -0.212 RESID 30 (Q): 1.411 -0.278 0.412 0.208 1.287 -0.052 RESID 31 (A): -1.403 -0.592 0.177 0.091 -0.387 -0.057 RESID 32 (A): -2.494 -0.131 -0.369 -0.402 -0.297 -0.403 RESID 33 (A): -2.884 -0.046 -1.248 -0.815 0.219 -0.698 RESID 34 (L): -0.262 0.065 -0.400 -0.745 3.077 -0.248 RESID 35 (K): -1.563 0.273 ----- -0.975 ----- 0.035 RESID 36 (P): ----- -0.281 0.066 0.713 1.349 ----- RESID 37 (Y): -3.456 0.268 -1.569 -1.314 -0.444 -0.071 RESID 38 (D): 0.202 -0.179 -0.889 -0.980 0.223 0.174 RESID 39 (R): 0.647 0.470 0.665 -0.095 0.806 0.480 RESID 40 (I): -0.684 0.074 -0.491 -1.157 2.052 0.833 RESID 41 (V): -2.636 -0.107 0.366 -0.098 1.016 0.003 RESID 42 (I): 3.793 -0.250 0.319 -0.032 -0.189 0.517 RESID 43 (T): 4.629 1.186 0.050 -1.085 1.783 0.256 RESID 44 (G): -3.555 ----- 9.791 1.472 ----- 0.231 RESID 45 (R): -5.740 0.481 -0.699 -1.102 -2.042 -0.507 RESID 46 (F): -3.942 ----- ----- ----- ----- -1.092 RESID 47 (N): -5.882 -0.205 1.038 2.095 -1.668 -0.572 RESID 48 (A): -2.548 0.090 1.123 -1.226 1.849 0.210 RESID 49 (I): 1.747 -0.874 -0.140 -0.047 -1.017 0.349 RESID 50 (G): 1.439 ----- 0.954 0.749 ----- -0.011 RESID 51 (D): -2.147 -0.031 0.216 -1.272 0.371 -0.921 RESID 52 (A): 3.767 -1.574 -0.922 -0.696 -0.694 -0.902 RESID 53 (V): -0.437 -0.395 0.276 0.554 -0.361 0.255 RESID 54 (S): 0.275 -0.091 0.380 0.028 -0.605 -0.245 RESID 55 (A): -0.211 -0.113 1.088 0.284 0.236 -0.337 RESID 56 (V): 1.070 -0.318 -1.447 -1.006 -0.908 -0.286 RESID 57 (S): 0.016 -0.849 -0.292 -0.747 0.044 0.190 RESID 58 (R): -4.589 0.023 0.741 -0.269 -0.059 -0.568 RESID 59 (R): 0.789 0.026 -0.451 -0.890 -1.255 -0.225 RESID 60 (A): 0.558 -0.375 0.097 0.105 -1.655 0.509 RESID 61 (D): -0.110 -0.040 2.018 0.487 -1.391 0.082 RESID 62 (K): 3.633 -0.195 -0.385 0.917 -2.884 0.351 RESID 63 (E): 0.056 -0.015 -0.688 -0.938 -0.807 -0.091 RESID 64 (G): 2.711 ----- 0.314 0.628 ----- 0.606 RESID 65 (A): 0.919 -0.247 -0.060 0.673 0.259 0.207 RESID 66 (A): -2.814 0.078 2.071 0.031 0.809 -0.079 RESID 67 (S): -1.895 0.333 -1.020 -0.738 -0.726 -0.089 RESID 68 (F): 0.019 0.308 -1.774 -0.936 0.508 -0.323 RESID 69 (Y): 1.250 -0.127 0.875 -1.097 1.453 0.092 RESID 70 (V): 2.245 -0.300 -2.132 0.870 -0.752 0.112 RESID 71 (V): 2.776 -0.485 0.481 0.736 0.337 0.244 RESID 72 (D): -2.425 -0.179 0.398 0.499 0.988 -0.217 RESID 73 (T): 0.335 -0.035 -0.559 -0.754 0.354 -0.346 RESID 74 (S): -4.584 -0.040 -2.066 0.768 3.046 -0.226 RESID 75 (E): -2.684 -0.443 -0.533 -0.936 0.374 0.442 RESID 76 (F): 1.894 ----- ----- ----- ----- -0.378 RESID 79 (S): ----- 0.090 0.470 0.526 1.837 ----- RESID 80 (G): 7.882 ----- -0.423 0.399 ----- 0.493 RESID 81 (N): -0.631 -0.490 0.072 0.021 -0.976 -0.082 RESID 82 (W): -0.023 -0.248 -0.271 2.464 3.598 -0.061 RESID 83 (R): -5.570 0.838 0.637 -0.775 2.577 0.581 RESID 84 (V): 0.866 0.516 -1.578 -0.742 1.159 1.198 RESID 85 (V): -0.570 0.313 1.325 -0.354 1.084 0.032 RESID 86 (A): -1.706 0.267 -0.043 0.167 0.730 0.405 RESID 87 (D): -0.167 0.813 0.534 -1.613 -0.025 0.537 RESID 88 (V): -3.920 0.290 -0.280 -1.230 0.169 -0.230 RESID 89 (Y): -6.566 -0.102 0.248 0.570 -0.431 -0.565 RESID 90 (K): -0.331 0.199 -0.263 -0.189 1.008 0.250 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 63 Average Difference: 0.669 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 67 Average Difference: 0.051 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.604 ppm Count: 62 Average Difference: -0.041 +/- 1.617 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 63 Average Difference: 0.165 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 58 Average Difference: -0.301 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 63 Average Difference: 0.004 +/- 0.420 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 123.431 2.283 RESID 22 (A): H 7.847 7.847 8.622 -0.775 RESID 23 (A): HA 4.092 4.092 4.377 -0.285 RESID 23 (A): C 173.419 173.419 177.497 -4.078 RESID 23 (A): CA 51.518 51.518 52.405 -0.887 RESID 23 (A): CB 20.627 20.627 18.787 1.840 RESID 24 (T): N 116.995 116.995 121.060 -4.065 RESID 24 (T): HA 4.178 4.178 4.233 -0.055 RESID 24 (T): C 172.092 172.092 174.071 -1.979 RESID 24 (T): CA 62.513 62.513 62.763 -0.250 RESID 24 (T): CB 70.299 70.299 69.701 0.598 RESID 24 (T): H 8.348 8.348 8.189 0.159 RESID 25 (E): N 128.063 128.063 127.712 0.351 RESID 25 (E): HA 2.971 2.971 3.575 -0.604 RESID 25 (E): C 176.140 176.140 176.053 0.087 RESID 25 (E): CA 55.053 55.053 56.069 -1.016 RESID 25 (E): CB 29.593 29.593 29.503 0.090 RESID 25 (E): H 8.518 8.518 8.482 0.036 RESID 26 (L): N 128.014 128.014 128.560 -0.546 RESID 26 (L): HA 4.376 4.376 4.259 0.117 RESID 26 (L): C 177.240 177.240 176.989 0.251 RESID 26 (L): CA 54.104 54.104 55.173 -1.069 RESID 26 (L): CB 43.233 43.233 42.524 0.709 RESID 26 (L): H 8.487 8.487 8.383 0.104 RESID 27 (T): N 110.909 110.909 110.295 0.614 RESID 27 (T): H 8.052 8.052 7.945 0.107 RESID 28 (P): HA 3.707 3.707 3.579 0.128 RESID 28 (P): C 179.595 179.595 178.612 0.983 RESID 28 (P): CA 65.752 65.752 65.209 0.543 RESID 28 (P): CB 31.407 31.407 31.701 -0.294 RESID 29 (E): N 116.083 116.083 118.608 -2.525 RESID 29 (E): HA 3.829 3.829 4.044 -0.215 RESID 29 (E): C 179.461 179.461 179.101 0.360 RESID 29 (E): CA 59.728 59.728 59.739 -0.011 RESID 29 (E): CB 28.787 28.787 28.750 0.037 RESID 29 (E): H 8.449 8.449 8.757 -0.308 RESID 30 (Q): N 119.269 119.269 117.744 1.525 RESID 30 (Q): HA 3.823 3.823 4.200 -0.377 RESID 30 (Q): C 178.660 178.660 178.227 0.433 RESID 30 (Q): CA 57.808 57.808 57.239 0.569 RESID 30 (Q): CB 29.581 29.581 28.271 1.310 RESID 30 (Q): H 7.383 7.383 7.546 -0.163 RESID 31 (A): N 120.163 120.163 121.768 -1.605 RESID 31 (A): HA 3.258 3.258 3.810 -0.552 RESID 31 (A): C 179.172 179.172 178.027 1.145 RESID 31 (A): CA 54.221 54.221 53.842 0.380 RESID 31 (A): CB 17.456 17.456 17.908 -0.452 RESID 31 (A): H 8.037 8.037 7.855 0.182 RESID 32 (A): N 116.614 116.614 120.226 -3.612 RESID 32 (A): HA 3.977 3.977 4.131 -0.154 RESID 32 (A): C 178.159 178.159 178.860 -0.701 RESID 32 (A): CA 53.575 53.575 53.891 -0.316 RESID 32 (A): CB 18.244 18.244 18.935 -0.691 RESID 32 (A): H 7.231 7.231 7.448 -0.217 RESID 33 (A): N 118.162 118.162 121.057 -2.895 RESID 33 (A): HA 4.250 4.250 4.204 0.046 RESID 33 (A): C 176.862 176.862 178.236 -1.374 RESID 33 (A): CA 52.158 52.158 53.573 -1.415 RESID 33 (A): CB 19.637 19.637 19.269 0.368 RESID 33 (A): H 6.941 6.941 7.546 -0.605 RESID 34 (L): N 119.497 119.497 120.188 -0.691 RESID 34 (L): HA 4.580 4.580 4.386 0.194 RESID 34 (L): C 175.517 175.517 175.758 -0.241 RESID 34 (L): CA 53.385 53.385 54.284 -0.899 RESID 34 (L): CB 46.147 46.147 42.792 3.355 RESID 34 (L): H 7.353 7.353 7.548 -0.195 RESID 35 (K): N 120.623 120.623 124.345 -3.722 RESID 35 (K): HA 4.992 4.992 4.627 0.365 RESID 35 (K): CA 52.386 52.386 53.418 -1.032 RESID 35 (K): H 8.474 8.474 8.403 0.071 RESID 36 (P): HA 3.859 3.859 4.085 -0.226 RESID 36 (P): C 176.599 176.599 176.607 -0.008 RESID 36 (P): CA 62.929 62.929 62.502 0.427 RESID 36 (P): CB 32.965 32.965 31.615 1.350 RESID 37 (Y): N 117.338 117.338 118.885 -1.547 RESID 37 (Y): HA 4.793 4.793 4.641 0.152 RESID 37 (Y): C 174.043 174.043 175.448 -1.405 RESID 37 (Y): CA 56.537 56.537 57.985 -1.448 RESID 37 (Y): CB 38.868 38.868 39.625 -0.757 RESID 37 (Y): H 8.514 8.514 8.280 0.234 RESID 38 (D): N 118.814 118.814 119.005 -0.191 RESID 38 (D): HA 4.435 4.435 4.759 -0.324 RESID 38 (D): C 172.619 172.619 173.745 -1.126 RESID 38 (D): CA 52.407 52.407 53.150 -0.743 RESID 38 (D): CB 43.197 43.197 44.311 -1.114 RESID 38 (D): H 7.146 7.146 6.921 0.225 RESID 39 (R): N 121.789 121.789 120.054 1.735 RESID 39 (R): HA 5.143 5.143 4.649 0.494 RESID 39 (R): C 175.199 175.199 174.205 0.994 RESID 39 (R): CA 55.216 55.216 55.382 -0.166 RESID 39 (R): CB 33.535 33.535 33.102 0.433 RESID 39 (R): H 8.683 8.683 8.196 0.487 RESID 40 (I): N 122.495 122.495 121.013 1.482 RESID 40 (I): HA 4.536 4.536 4.552 -0.016 RESID 40 (I): C 173.378 173.378 173.333 0.045 RESID 40 (I): CA 59.241 59.241 59.715 -0.474 RESID 40 (I): CB 41.395 41.395 41.188 0.207 RESID 40 (I): H 9.407 9.407 8.900 0.507 RESID 41 (V): N 121.345 121.345 122.681 -1.336 RESID 41 (V): HA 4.909 4.909 5.008 -0.100 RESID 41 (V): C 175.964 175.964 174.761 1.203 RESID 41 (V): CA 60.780 60.780 60.751 0.029 RESID 41 (V): CB 34.265 34.265 34.432 -0.167 RESID 41 (V): H 8.162 8.162 8.114 0.048 RESID 42 (I): N 127.439 127.439 124.693 2.746 RESID 42 (I): HA 4.607 4.607 4.696 -0.089 RESID 42 (I): C 174.602 174.602 174.317 0.285 RESID 42 (I): CA 59.121 59.121 59.758 -0.638 RESID 42 (I): CB 41.225 41.225 41.113 0.112 RESID 42 (I): H 9.216 9.216 8.631 0.585 RESID 43 (T): N 116.415 116.415 114.747 1.668 RESID 43 (T): HA 5.709 5.709 4.557 1.152 RESID 43 (T): C 174.350 174.350 174.331 0.019 RESID 43 (T): CA 59.016 59.016 60.372 -1.356 RESID 43 (T): CB 71.587 71.587 69.754 1.833 RESID 43 (T): H 8.331 8.331 8.259 0.072 RESID 44 (G): N 108.844 108.844 112.009 -3.165 RESID 44 (G): C 182.523 182.523 172.299 10.224 RESID 44 (G): CA 45.118 45.118 43.252 1.866 RESID 44 (G): H 8.301 8.301 8.246 0.055 RESID 45 (R): N 120.984 120.984 120.180 0.804 RESID 45 (R): HA 4.742 4.742 4.735 0.007 RESID 45 (R): C 175.296 175.296 176.058 -0.762 RESID 45 (R): CA 54.732 54.732 55.795 -1.063 RESID 45 (R): CB 29.624 29.624 32.660 -3.036 RESID 45 (R): H 7.834 7.834 8.593 -0.759 RESID 46 (F): N 121.772 121.772 125.209 -3.437 RESID 46 (F): H 7.522 7.522 8.497 -0.975 RESID 47 (N): N 118.980 118.980 124.174 -5.194 RESID 47 (N): HA 4.515 4.515 4.634 -0.119 RESID 47 (N): C 174.756 174.756 174.094 0.662 RESID 47 (N): CA 54.988 54.988 53.373 1.615 RESID 47 (N): CB 38.817 38.817 40.978 -2.161 RESID 47 (N): H 7.765 7.765 8.357 -0.592 RESID 48 (A): N 118.980 118.980 120.308 -1.328 RESID 48 (A): HA 4.594 4.594 4.322 0.272 RESID 48 (A): C 177.503 177.503 176.638 0.865 RESID 48 (A): CA 50.742 50.742 51.508 -0.766 RESID 48 (A): CB 22.001 22.001 20.204 1.797 RESID 48 (A): H 7.765 7.765 7.573 0.192 RESID 49 (I): N 122.249 122.249 121.524 0.725 RESID 49 (I): HA 3.288 3.288 4.269 -0.981 RESID 49 (I): C 176.947 176.947 177.179 -0.232 RESID 49 (I): CA 62.863 62.863 63.631 -0.768 RESID 49 (I): CB 37.336 37.336 38.229 -0.893 RESID 49 (I): H 8.755 8.755 8.467 0.288 RESID 50 (G): N 108.009 108.009 106.516 1.493 RESID 50 (G): C 176.605 176.605 175.929 0.676 RESID 50 (G): CA 46.740 46.740 46.838 -0.098 RESID 50 (G): H 8.445 8.445 8.555 -0.110 RESID 51 (D): N 119.967 119.967 122.101 -2.134 RESID 51 (D): HA 4.325 4.325 4.383 -0.058 RESID 51 (D): C 178.001 178.001 178.120 -0.119 RESID 51 (D): CA 56.337 56.337 57.219 -0.882 RESID 51 (D): CB 41.213 41.213 40.798 0.415 RESID 51 (D): H 7.254 7.254 8.347 -1.093 RESID 52 (A): N 124.625 124.625 121.655 2.970 RESID 52 (A): HA 2.278 2.278 4.066 -1.788 RESID 52 (A): C 178.538 178.538 179.724 -1.186 RESID 52 (A): CA 54.040 54.040 54.863 -0.823 RESID 52 (A): CB 17.459 17.459 18.334 -0.875 RESID 52 (A): H 6.887 6.887 7.494 -0.607 RESID 53 (V): N 117.327 117.327 118.573 -1.246 RESID 53 (V): HA 3.091 3.091 3.557 -0.466 RESID 53 (V): C 178.081 178.081 178.206 -0.125 RESID 53 (V): CA 67.040 67.040 66.791 0.249 RESID 53 (V): CB 31.204 31.204 31.453 -0.249 RESID 53 (V): H 7.969 7.969 8.077 -0.108 RESID 54 (S): N 115.334 115.334 116.267 -0.933 RESID 54 (S): HA 4.059 4.059 4.285 -0.226 RESID 54 (S): C 176.539 176.539 176.367 0.172 RESID 54 (S): CA 61.625 61.625 62.143 -0.518 RESID 54 (S): CB 62.402 62.402 62.459 -0.057 RESID 54 (S): H 7.768 7.768 8.157 -0.389 RESID 55 (A): N 123.563 123.563 123.495 0.068 RESID 55 (A): HA 3.973 3.973 3.971 0.002 RESID 55 (A): C 180.700 180.700 179.179 1.521 RESID 55 (A): CA 55.004 55.004 54.771 0.233 RESID 55 (A): CB 18.336 18.336 18.130 0.206 RESID 55 (A): H 7.195 7.195 7.310 -0.115 RESID 56 (V): N 120.853 120.853 118.453 2.400 RESID 56 (V): HA 3.057 3.057 3.420 -0.363 RESID 56 (V): C 176.088 176.088 177.801 -1.713 RESID 56 (V): CA 65.917 65.917 65.705 0.212 RESID 56 (V): CB 30.315 30.315 30.645 -0.330 RESID 56 (V): H 7.686 7.686 8.129 -0.443 RESID 57 (S): N 113.822 113.822 115.615 -1.793 RESID 57 (S): HA 3.169 3.169 3.676 -0.507 RESID 57 (S): C 176.321 176.321 176.199 0.122 RESID 57 (S): CA 60.743 60.743 61.812 -1.069 RESID 57 (S): CB 63.101 63.101 62.577 0.524 RESID 57 (S): H 7.738 7.738 8.119 -0.381 RESID 58 (R): N 116.993 116.993 121.495 -4.502 RESID 58 (R): HA 4.018 4.018 4.097 -0.079 RESID 58 (R): C 178.921 178.921 178.406 0.515 RESID 58 (R): CA 59.084 59.084 58.717 0.367 RESID 58 (R): CB 30.055 30.055 29.950 0.105 RESID 58 (R): H 7.576 7.576 7.657 -0.081 RESID 59 (R): N 120.229 120.229 119.151 1.078 RESID 59 (R): HA 4.090 4.090 3.973 0.117 RESID 59 (R): C 177.979 177.979 178.426 -0.447 RESID 59 (R): CA 57.444 57.444 58.471 -1.028 RESID 59 (R): CB 28.379 28.379 29.436 -1.057 RESID 59 (R): H 7.570 7.570 7.854 -0.284 RESID 60 (A): N 121.756 121.756 121.539 0.217 RESID 60 (A): HA 3.671 3.671 3.956 -0.285 RESID 60 (A): C 179.172 179.172 179.335 -0.163 RESID 60 (A): CA 55.524 55.524 55.320 0.204 RESID 60 (A): CB 16.703 16.703 18.218 -1.515 RESID 60 (A): H 8.696 8.696 7.986 0.710 RESID 61 (D): N 118.500 118.500 118.553 -0.053 RESID 61 (D): HA 4.385 4.385 4.417 -0.032 RESID 61 (D): C 180.565 180.565 178.656 1.909 RESID 61 (D): CA 57.523 57.523 56.926 0.597 RESID 61 (D): CB 39.649 39.649 40.401 -0.752 RESID 61 (D): H 8.137 8.137 7.865 0.272 RESID 62 (K): N 122.101 122.101 118.668 3.433 RESID 62 (K): HA 3.952 3.952 4.126 -0.174 RESID 62 (K): C 178.554 178.554 178.925 -0.371 RESID 62 (K): CA 59.099 59.099 58.185 0.913 RESID 62 (K): CB 29.473 29.473 32.373 -2.900 RESID 62 (K): H 8.024 8.024 7.555 0.469 RESID 63 (E): N 116.090 116.090 115.516 0.574 RESID 63 (E): HA 4.344 4.344 4.390 -0.046 RESID 63 (E): C 176.266 176.266 177.133 -0.867 RESID 63 (E): CA 55.750 55.750 55.989 -0.239 RESID 63 (E): CB 29.418 29.418 29.533 -0.115 RESID 63 (E): H 7.834 7.834 7.873 -0.039 RESID 64 (G): N 108.817 108.817 106.707 2.110 RESID 64 (G): C 174.442 174.442 174.466 -0.024 RESID 64 (G): CA 45.605 45.605 45.218 0.387 RESID 64 (G): H 7.934 7.934 7.522 0.412 RESID 65 (A): N 123.776 123.776 123.004 0.772 RESID 65 (A): HA 4.380 4.380 4.637 -0.257 RESID 65 (A): C 176.492 176.492 176.460 0.032 RESID 65 (A): CA 52.121 52.121 51.613 0.508 RESID 65 (A): CB 20.247 20.247 19.792 0.455 RESID 65 (A): H 8.271 8.271 7.968 0.303 RESID 66 (A): N 122.824 122.824 125.310 -2.486 RESID 66 (A): HA 4.412 4.412 4.447 -0.035 RESID 66 (A): C 179.038 179.038 176.978 2.060 RESID 66 (A): CA 53.490 53.490 52.718 0.772 RESID 66 (A): CB 20.555 20.555 19.913 0.642 RESID 66 (A): H 8.464 8.464 8.433 0.031 RESID 67 (S): N 109.756 109.756 112.286 -2.530 RESID 67 (S): HA 5.646 5.646 5.620 0.026 RESID 67 (S): C 172.183 172.183 173.188 -1.005 RESID 67 (S): CA 56.725 56.725 57.498 -0.773 RESID 67 (S): CB 66.381 66.381 67.125 -0.744 RESID 67 (S): H 8.034 8.034 8.183 -0.149 RESID 68 (F): N 116.125 116.125 116.232 -0.107 RESID 68 (F): HA 6.023 6.023 5.711 0.312 RESID 68 (F): C 171.221 171.221 172.823 -1.602 RESID 68 (F): CA 55.671 55.671 56.895 -1.224 RESID 68 (F): CB 42.915 42.915 42.412 0.503 RESID 68 (F): H 8.534 8.534 8.725 -0.191 RESID 69 (Y): N 120.475 120.475 119.104 1.371 RESID 69 (Y): HA 4.764 4.764 4.822 -0.058 RESID 69 (Y): C 174.446 174.446 173.661 0.785 RESID 69 (Y): CA 57.026 57.026 58.326 -1.300 RESID 69 (Y): CB 43.495 43.495 42.235 1.260 RESID 69 (Y): H 9.297 9.297 9.172 0.125 RESID 70 (V): N 129.114 129.114 128.699 0.415 RESID 70 (V): HA 3.725 3.725 4.163 -0.438 RESID 70 (V): C 174.122 174.122 176.267 -2.145 RESID 70 (V): CA 64.325 64.325 63.778 0.547 RESID 70 (V): CB 30.659 30.659 31.389 -0.730 RESID 70 (V): H 8.700 8.700 8.637 0.063 RESID 71 (V): N 126.782 126.782 124.110 2.672 RESID 71 (V): HA 3.801 3.801 4.455 -0.654 RESID 71 (V): C 176.347 176.347 176.016 0.331 RESID 71 (V): CA 62.922 62.922 62.485 0.437 RESID 71 (V): CB 33.335 33.335 32.847 0.488 RESID 71 (V): H 8.616 8.616 8.280 0.336 RESID 72 (D): N 117.539 117.539 119.303 -1.764 RESID 72 (D): HA 4.762 4.762 5.070 -0.308 RESID 72 (D): C 174.304 174.304 174.052 0.252 RESID 72 (D): CA 54.801 54.801 54.107 0.694 RESID 72 (D): CB 45.056 45.056 43.825 1.231 RESID 72 (D): H 7.582 7.582 7.762 -0.180 RESID 73 (T): N 116.553 116.553 112.904 3.649 RESID 73 (T): HA 5.001 5.001 5.367 -0.366 RESID 73 (T): C 173.416 173.416 173.097 0.319 RESID 73 (T): CA 60.724 60.724 60.682 0.042 RESID 73 (T): CB 70.966 70.966 72.190 -1.224 RESID 73 (T): H 8.015 8.015 8.183 -0.168 RESID 74 (S): N 117.369 117.369 115.108 2.261 RESID 74 (S): HA 4.569 4.569 4.792 -0.223 RESID 74 (S): C 172.077 172.077 172.631 -0.554 RESID 74 (S): CA 57.853 57.853 57.735 0.118 RESID 74 (S): CB 65.692 65.692 64.742 0.950 RESID 74 (S): H 8.669 8.669 8.871 -0.202 RESID 75 (E): N 124.926 124.926 121.753 3.173 RESID 75 (E): HA 4.028 4.028 5.025 -0.997 RESID 75 (E): C 176.203 176.203 176.388 -0.185 RESID 75 (E): CA 55.403 55.403 55.847 -0.444 RESID 75 (E): CB 30.490 30.490 32.324 -1.834 RESID 75 (E): H 8.363 8.363 8.469 -0.106 RESID 76 (F): N 123.612 123.612 120.952 2.660 RESID 76 (F): H 8.165 8.165 8.974 -0.809 RESID 79 (S): HA 4.231 4.231 4.466 -0.235 RESID 79 (S): C 175.491 175.491 174.634 0.857 RESID 79 (S): CA 59.249 59.249 57.961 1.288 RESID 79 (S): CB 64.551 64.551 64.274 0.277 RESID 80 (G): N 112.788 112.788 111.759 1.029 RESID 80 (G): C 173.159 173.159 173.547 -0.388 RESID 80 (G): CA 45.591 45.591 44.863 0.728 RESID 80 (G): H 9.057 9.057 8.728 0.329 RESID 81 (N): N 118.191 118.191 118.749 -0.558 RESID 81 (N): HA 5.014 5.014 5.702 -0.688 RESID 81 (N): C 174.456 174.456 173.379 1.077 RESID 81 (N): CA 52.749 52.749 52.900 -0.151 RESID 81 (N): CB 39.791 39.791 42.807 -3.016 RESID 81 (N): H 7.771 7.771 8.142 -0.371 RESID 82 (W): N 121.855 121.855 121.033 0.822 RESID 82 (W): HA 5.224 5.224 5.360 -0.136 RESID 82 (W): C 175.336 175.336 174.002 1.334 RESID 82 (W): CA 56.205 56.205 54.647 1.558 RESID 82 (W): CB 32.840 32.840 31.493 1.347 RESID 82 (W): H 9.138 9.138 9.579 -0.441 RESID 83 (R): N 121.329 121.329 125.187 -3.858 RESID 83 (R): HA 5.163 5.163 4.865 0.298 RESID 83 (R): C 175.012 175.012 174.337 0.675 RESID 83 (R): CA 55.111 55.111 54.828 0.283 RESID 83 (R): CB 32.912 32.912 32.142 0.770 RESID 83 (R): H 9.080 9.080 8.591 0.489 RESID 84 (V): N 128.424 128.424 127.576 0.848 RESID 84 (V): HA 4.746 4.746 4.230 0.516 RESID 84 (V): C 173.087 173.087 174.507 -1.420 RESID 84 (V): CA 60.910 60.910 61.687 -0.777 RESID 84 (V): CB 34.156 34.156 32.971 1.185 RESID 84 (V): H 9.442 9.442 8.551 0.891 RESID 85 (V): N 126.897 126.897 127.975 -1.078 RESID 85 (V): HA 4.742 4.742 4.477 0.265 RESID 85 (V): C 175.225 175.225 174.290 0.935 RESID 85 (V): CA 60.627 60.627 61.134 -0.507 RESID 85 (V): CB 34.130 34.130 32.944 1.186 RESID 85 (V): H 8.697 8.697 8.648 0.049 RESID 86 (A): N 128.589 128.589 130.034 -1.445 RESID 86 (A): HA 5.353 5.353 5.116 0.237 RESID 86 (A): C 174.893 174.893 175.294 -0.401 RESID 86 (A): CA 50.509 50.509 50.506 0.003 RESID 86 (A): CB 23.493 23.493 22.705 0.788 RESID 86 (A): H 9.346 9.346 8.920 0.426 RESID 87 (D): N 124.072 124.072 124.202 -0.130 RESID 87 (D): HA 5.532 5.532 4.749 0.783 RESID 87 (D): C 176.231 176.231 175.494 0.737 RESID 87 (D): CA 54.220 54.220 55.434 -1.214 RESID 87 (D): CB 42.819 42.819 43.130 -0.311 RESID 87 (D): H 8.803 8.803 8.356 0.447 RESID 88 (V): N 111.577 111.577 115.502 -3.925 RESID 88 (V): HA 5.172 5.172 4.809 0.363 RESID 88 (V): C 173.940 173.940 174.058 -0.118 RESID 88 (V): CA 59.203 59.203 59.928 -0.725 RESID 88 (V): CB 34.159 34.159 33.175 0.984 RESID 88 (V): H 7.900 7.900 8.008 -0.108 RESID 89 (Y): N 117.873 117.873 124.866 -6.993 RESID 89 (Y): HA 4.999 4.999 5.059 -0.060 RESID 89 (Y): C 176.201 176.201 175.673 0.528 RESID 89 (Y): CA 57.535 57.535 56.885 0.650 RESID 89 (Y): CB 41.235 41.235 41.722 -0.487 RESID 89 (Y): H 8.290 8.290 8.940 -0.650 RESID 90 (K): N 121.674 121.674 122.035 -0.361 RESID 90 (K): HA 4.519 4.519 4.392 0.127 RESID 90 (K): C 175.988 175.988 176.036 -0.048 RESID 90 (K): CA 55.007 55.007 55.209 -0.202 RESID 90 (K): CB 34.091 34.091 33.218 0.873 RESID 90 (K): H 8.923 8.923 8.727 0.196 N HA C CA CB H RESID 23 (A): ----- -0.285 -4.078 -0.887 1.840 ----- RESID 24 (T): -4.065 -0.055 -1.979 -0.250 0.598 0.159 RESID 25 (E): 0.351 -0.604 0.087 -1.016 0.090 0.036 RESID 26 (L): -0.546 0.117 0.251 -1.069 0.709 0.104 RESID 27 (T): 0.614 ----- ----- ----- ----- 0.107 RESID 28 (P): ----- 0.128 0.983 0.543 -0.294 ----- RESID 29 (E): -2.525 -0.215 0.360 -0.011 0.037 -0.308 RESID 30 (Q): 1.525 -0.377 0.433 0.569 1.310 -0.163 RESID 31 (A): -1.605 -0.552 1.145 0.380 -0.452 0.182 RESID 32 (A): -3.612 -0.154 -0.701 -0.316 -0.691 -0.217 RESID 33 (A): -2.895 0.046 -1.374 -1.415 0.368 -0.605 RESID 34 (L): -0.691 0.194 -0.241 -0.899 3.355 -0.195 RESID 35 (K): -3.722 0.365 ----- -1.032 ----- 0.071 RESID 36 (P): ----- -0.226 -0.008 0.427 1.350 ----- RESID 37 (Y): -1.547 0.152 -1.405 -1.448 -0.757 0.234 RESID 38 (D): -0.191 -0.324 -1.126 -0.743 -1.114 0.225 RESID 39 (R): 1.735 0.494 0.994 -0.166 0.433 0.487 RESID 40 (I): 1.482 -0.016 0.045 -0.474 0.207 0.507 RESID 41 (V): -1.336 -0.100 1.203 0.029 -0.167 0.048 RESID 42 (I): 2.746 -0.089 0.285 -0.638 0.112 0.585 RESID 43 (T): 1.668 1.152 0.019 -1.356 1.833 0.072 RESID 44 (G): -3.165 ----- 10.224 1.866 ----- 0.055 RESID 45 (R): 0.804 0.007 -0.762 -1.063 -3.036 -0.759 RESID 46 (F): -3.437 ----- ----- ----- ----- -0.975 RESID 47 (N): -5.194 -0.119 0.662 1.615 -2.161 -0.592 RESID 48 (A): -1.328 0.272 0.865 -0.766 1.797 0.192 RESID 49 (I): 0.725 -0.981 -0.232 -0.768 -0.893 0.288 RESID 50 (G): 1.493 ----- 0.676 -0.098 ----- -0.110 RESID 51 (D): -2.134 -0.058 -0.119 -0.882 0.415 -1.093 RESID 52 (A): 2.970 -1.788 -1.186 -0.823 -0.875 -0.607 RESID 53 (V): -1.246 -0.466 -0.125 0.249 -0.249 -0.108 RESID 54 (S): -0.933 -0.226 0.172 -0.518 -0.057 -0.389 RESID 55 (A): 0.068 0.002 1.521 0.233 0.206 -0.115 RESID 56 (V): 2.400 -0.363 -1.713 0.212 -0.330 -0.443 RESID 57 (S): -1.793 -0.507 0.122 -1.069 0.524 -0.381 RESID 58 (R): -4.502 -0.079 0.515 0.367 0.105 -0.081 RESID 59 (R): 1.078 0.117 -0.447 -1.028 -1.057 -0.284 RESID 60 (A): 0.217 -0.285 -0.163 0.204 -1.515 0.710 RESID 61 (D): -0.053 -0.032 1.909 0.597 -0.752 0.272 RESID 62 (K): 3.433 -0.174 -0.371 0.913 -2.900 0.469 RESID 63 (E): 0.574 -0.046 -0.867 -0.239 -0.115 -0.039 RESID 64 (G): 2.110 ----- -0.024 0.387 ----- 0.412 RESID 65 (A): 0.772 -0.257 0.032 0.508 0.455 0.303 RESID 66 (A): -2.486 -0.035 2.060 0.772 0.642 0.031 RESID 67 (S): -2.530 0.026 -1.005 -0.773 -0.744 -0.149 RESID 68 (F): -0.107 0.312 -1.602 -1.224 0.503 -0.191 RESID 69 (Y): 1.371 -0.058 0.785 -1.300 1.260 0.125 RESID 70 (V): 0.415 -0.438 -2.145 0.547 -0.730 0.063 RESID 71 (V): 2.672 -0.654 0.331 0.437 0.488 0.336 RESID 72 (D): -1.764 -0.308 0.252 0.694 1.231 -0.180 RESID 73 (T): 3.649 -0.366 0.319 0.042 -1.224 -0.168 RESID 74 (S): 2.261 -0.223 -0.554 0.118 0.950 -0.202 RESID 75 (E): 3.173 -0.997 -0.185 -0.444 -1.834 -0.106 RESID 76 (F): 2.660 ----- ----- ----- ----- -0.809 RESID 79 (S): ----- -0.235 0.857 1.288 0.277 ----- RESID 80 (G): 1.029 ----- -0.388 0.728 ----- 0.329 RESID 81 (N): -0.558 -0.688 1.077 -0.151 -3.016 -0.371 RESID 82 (W): 0.822 -0.136 1.334 1.558 1.347 -0.441 RESID 83 (R): -3.858 0.298 0.675 0.283 0.770 0.489 RESID 84 (V): 0.848 0.516 -1.420 -0.777 1.185 0.891 RESID 85 (V): -1.078 0.265 0.935 -0.507 1.186 0.049 RESID 86 (A): -1.445 0.237 -0.401 0.003 0.788 0.426 RESID 87 (D): -0.130 0.783 0.737 -1.214 -0.311 0.447 RESID 88 (V): -3.925 0.363 -0.118 -0.725 0.984 -0.108 RESID 89 (Y): -6.993 -0.060 0.528 0.650 -0.487 -0.650 RESID 90 (K): -0.361 0.127 -0.048 -0.202 0.873 0.196 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 63 Average Difference: 0.378 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 67 Average Difference: 0.117 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.665 ppm Count: 62 Average Difference: -0.123 +/- 1.674 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 63 Average Difference: 0.160 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 58 Average Difference: -0.043 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 63 Average Difference: 0.043 +/- 0.414 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 22 (A): N 125.714 125.714 127.378 -1.664 RESID 22 (A): H 7.847 7.847 8.254 -0.407 RESID 23 (A): HA 4.092 4.092 4.556 -0.464 RESID 23 (A): C 173.419 173.419 177.448 -4.029 RESID 23 (A): CA 51.518 51.518 51.910 -0.392 RESID 23 (A): CB 20.627 20.627 19.507 1.120 RESID 24 (T): N 116.995 116.995 122.004 -5.009 RESID 24 (T): HA 4.178 4.178 4.231 -0.053 RESID 24 (T): C 172.092 172.092 173.439 -1.347 RESID 24 (T): CA 62.513 62.513 62.416 0.097 RESID 24 (T): CB 70.299 70.299 69.804 0.495 RESID 24 (T): H 8.348 8.348 8.140 0.208 RESID 25 (E): N 128.063 128.063 126.591 1.472 RESID 25 (E): HA 2.971 2.971 3.896 -0.925 RESID 25 (E): C 176.140 176.140 176.362 -0.222 RESID 25 (E): CA 55.053 55.053 55.681 -0.628 RESID 25 (E): CB 29.593 29.593 29.683 -0.090 RESID 25 (E): H 8.518 8.518 8.324 0.194 RESID 26 (L): N 128.014 128.014 128.951 -0.937 RESID 26 (L): HA 4.376 4.376 4.122 0.254 RESID 26 (L): C 177.240 177.240 176.970 0.270 RESID 26 (L): CA 54.104 54.104 55.272 -1.168 RESID 26 (L): CB 43.233 43.233 42.110 1.123 RESID 26 (L): H 8.487 8.487 8.363 0.124 RESID 27 (T): N 110.909 110.909 116.630 -5.721 RESID 27 (T): H 8.052 8.052 8.227 -0.175 RESID 28 (P): HA 3.707 3.707 3.664 0.043 RESID 28 (P): C 179.595 179.595 178.579 1.016 RESID 28 (P): CA 65.752 65.752 66.123 -0.371 RESID 28 (P): CB 31.407 31.407 31.964 -0.557 RESID 29 (E): N 116.083 116.083 117.332 -1.249 RESID 29 (E): HA 3.829 3.829 4.007 -0.178 RESID 29 (E): C 179.461 179.461 178.799 0.662 RESID 29 (E): CA 59.728 59.728 59.444 0.284 RESID 29 (E): CB 28.787 28.787 28.922 -0.135 RESID 29 (E): H 8.449 8.449 8.746 -0.297 RESID 30 (Q): N 119.269 119.269 118.614 0.655 RESID 30 (Q): HA 3.823 3.823 3.993 -0.170 RESID 30 (Q): C 178.660 178.660 178.340 0.320 RESID 30 (Q): CA 57.808 57.808 58.374 -0.566 RESID 30 (Q): CB 29.581 29.581 28.309 1.272 RESID 30 (Q): H 7.383 7.383 7.605 -0.222 RESID 31 (A): N 120.163 120.163 121.487 -1.324 RESID 31 (A): HA 3.258 3.258 3.905 -0.647 RESID 31 (A): C 179.172 179.172 178.765 0.407 RESID 31 (A): CA 54.221 54.221 54.303 -0.082 RESID 31 (A): CB 17.456 17.456 17.661 -0.205 RESID 31 (A): H 8.037 8.037 7.974 0.063 RESID 32 (A): N 116.614 116.614 119.513 -2.899 RESID 32 (A): HA 3.977 3.977 4.126 -0.149 RESID 32 (A): C 178.159 178.159 178.946 -0.787 RESID 32 (A): CA 53.575 53.575 54.077 -0.502 RESID 32 (A): CB 18.244 18.244 18.732 -0.488 RESID 32 (A): H 7.231 7.231 7.390 -0.159 RESID 33 (A): N 118.162 118.162 121.404 -3.242 RESID 33 (A): HA 4.250 4.250 4.221 0.029 RESID 33 (A): C 176.862 176.862 177.735 -0.873 RESID 33 (A): CA 52.158 52.158 53.440 -1.282 RESID 33 (A): CB 19.637 19.637 19.444 0.193 RESID 33 (A): H 6.941 6.941 7.725 -0.784 RESID 34 (L): N 119.497 119.497 118.434 1.063 RESID 34 (L): HA 4.580 4.580 4.540 0.040 RESID 34 (L): C 175.517 175.517 175.312 0.205 RESID 34 (L): CA 53.385 53.385 53.736 -0.351 RESID 34 (L): CB 46.147 46.147 43.381 2.766 RESID 34 (L): H 7.353 7.353 7.634 -0.281 RESID 35 (K): N 120.623 120.623 122.011 -1.388 RESID 35 (K): HA 4.992 4.992 4.814 0.178 RESID 35 (K): CA 52.386 52.386 53.269 -0.883 RESID 35 (K): H 8.474 8.474 8.509 -0.035 RESID 36 (P): HA 3.859 3.859 4.224 -0.365 RESID 36 (P): C 176.599 176.599 176.340 0.259 RESID 36 (P): CA 62.929 62.929 62.604 0.325 RESID 36 (P): CB 32.965 32.965 31.795 1.170 RESID 37 (Y): N 117.338 117.338 116.608 0.730 RESID 37 (Y): HA 4.793 4.793 4.837 -0.044 RESID 37 (Y): C 174.043 174.043 175.133 -1.090 RESID 37 (Y): CA 56.537 56.537 56.979 -0.442 RESID 37 (Y): CB 38.868 38.868 40.111 -1.243 RESID 37 (Y): H 8.514 8.514 8.228 0.286 RESID 38 (D): N 118.814 118.814 119.832 -1.018 RESID 38 (D): HA 4.435 4.435 4.618 -0.183 RESID 38 (D): C 172.619 172.619 173.488 -0.869 RESID 38 (D): CA 52.407 52.407 53.455 -1.048 RESID 38 (D): CB 43.197 43.197 43.150 0.047 RESID 38 (D): H 7.146 7.146 7.192 -0.046 RESID 39 (R): N 121.789 121.789 121.870 -0.081 RESID 39 (R): HA 5.143 5.143 4.782 0.361 RESID 39 (R): C 175.199 175.199 175.043 0.156 RESID 39 (R): CA 55.216 55.216 55.208 0.008 RESID 39 (R): CB 33.535 33.535 32.344 1.191 RESID 39 (R): H 8.683 8.683 8.325 0.358 RESID 40 (I): N 122.495 122.495 122.834 -0.339 RESID 40 (I): HA 4.536 4.536 4.421 0.115 RESID 40 (I): C 173.378 173.378 173.434 -0.056 RESID 40 (I): CA 59.241 59.241 60.257 -1.016 RESID 40 (I): CB 41.395 41.395 40.269 1.127 RESID 40 (I): H 9.407 9.407 8.852 0.555 RESID 41 (V): N 121.345 121.345 123.143 -1.798 RESID 41 (V): HA 4.909 4.909 5.086 -0.177 RESID 41 (V): C 175.964 175.964 174.788 1.176 RESID 41 (V): CA 60.780 60.780 60.892 -0.112 RESID 41 (V): CB 34.265 34.265 34.884 -0.619 RESID 41 (V): H 8.162 8.162 8.202 -0.040 RESID 42 (I): N 127.439 127.439 123.750 3.689 RESID 42 (I): HA 4.607 4.607 4.728 -0.121 RESID 42 (I): C 174.602 174.602 174.501 0.101 RESID 42 (I): CA 59.121 59.121 58.933 0.188 RESID 42 (I): CB 41.225 41.225 41.119 0.106 RESID 42 (I): H 9.216 9.216 8.000 1.216 RESID 43 (T): N 116.415 116.415 113.459 2.956 RESID 43 (T): HA 5.709 5.709 4.424 1.285 RESID 43 (T): C 174.350 174.350 175.321 -0.971 RESID 43 (T): CA 59.016 59.016 60.668 -1.652 RESID 43 (T): CB 71.587 71.587 68.758 2.829 RESID 43 (T): H 8.331 8.331 8.096 0.235 RESID 44 (G): N 108.844 108.844 112.331 -3.487 RESID 44 (G): C 182.523 182.523 172.654 9.869 RESID 44 (G): CA 45.118 45.118 43.721 1.397 RESID 44 (G): H 8.301 8.301 7.852 0.449 RESID 45 (R): N 120.984 120.984 120.662 0.322 RESID 45 (R): HA 4.742 4.742 4.822 -0.080 RESID 45 (R): C 175.296 175.296 175.572 -0.276 RESID 45 (R): CA 54.732 54.732 54.745 -0.013 RESID 45 (R): CB 29.624 29.624 34.162 -4.538 RESID 45 (R): H 7.834 7.834 8.352 -0.518 RESID 46 (F): N 121.772 121.772 127.726 -5.954 RESID 46 (F): H 7.522 7.522 8.593 -1.071 RESID 47 (N): N 118.980 118.980 123.962 -4.982 RESID 47 (N): HA 4.515 4.515 4.803 -0.288 RESID 47 (N): C 174.756 174.756 173.886 0.870 RESID 47 (N): CA 54.988 54.988 53.046 1.942 RESID 47 (N): CB 38.817 38.817 40.501 -1.683 RESID 47 (N): H 7.765 7.765 8.364 -0.599 RESID 48 (A): N 118.980 118.980 121.788 -2.808 RESID 48 (A): HA 4.594 4.594 4.503 0.091 RESID 48 (A): C 177.503 177.503 176.304 1.199 RESID 48 (A): CA 50.742 50.742 51.955 -1.213 RESID 48 (A): CB 22.001 22.001 20.078 1.923 RESID 48 (A): H 7.765 7.765 7.713 0.052 RESID 49 (I): N 122.249 122.249 122.186 0.063 RESID 49 (I): HA 3.288 3.288 4.046 -0.758 RESID 49 (I): C 176.947 176.947 177.455 -0.508 RESID 49 (I): CA 62.863 62.863 63.426 -0.563 RESID 49 (I): CB 37.336 37.336 38.334 -0.998 RESID 49 (I): H 8.755 8.755 8.407 0.348 RESID 50 (G): N 108.009 108.009 106.467 1.542 RESID 50 (G): C 176.605 176.605 175.806 0.799 RESID 50 (G): CA 46.740 46.740 46.562 0.178 RESID 50 (G): H 8.445 8.445 8.501 -0.056 RESID 51 (D): N 119.967 119.967 121.958 -1.991 RESID 51 (D): HA 4.325 4.325 4.400 -0.075 RESID 51 (D): C 178.001 178.001 177.969 0.032 RESID 51 (D): CA 56.337 56.337 57.387 -1.050 RESID 51 (D): CB 41.213 41.213 40.795 0.418 RESID 51 (D): H 7.254 7.254 8.179 -0.925 RESID 52 (A): N 124.625 124.625 121.924 2.701 RESID 52 (A): HA 2.278 2.278 3.888 -1.610 RESID 52 (A): C 178.538 178.538 179.427 -0.889 RESID 52 (A): CA 54.040 54.040 55.023 -0.983 RESID 52 (A): CB 17.459 17.459 18.361 -0.902 RESID 52 (A): H 6.887 6.887 7.407 -0.520 RESID 53 (V): N 117.327 117.327 117.975 -0.648 RESID 53 (V): HA 3.091 3.091 3.572 -0.481 RESID 53 (V): C 178.081 178.081 178.030 0.051 RESID 53 (V): CA 67.040 67.040 66.958 0.082 RESID 53 (V): CB 31.204 31.204 31.386 -0.182 RESID 53 (V): H 7.969 7.969 7.601 0.368 RESID 54 (S): N 115.334 115.334 115.595 -0.261 RESID 54 (S): HA 4.059 4.059 4.078 -0.019 RESID 54 (S): C 176.539 176.539 176.146 0.393 RESID 54 (S): CA 61.625 61.625 61.755 -0.130 RESID 54 (S): CB 62.402 62.402 62.742 -0.340 RESID 54 (S): H 7.768 7.768 8.138 -0.370 RESID 55 (A): N 123.563 123.563 124.697 -1.134 RESID 55 (A): HA 3.973 3.973 4.065 -0.092 RESID 55 (A): C 180.700 180.700 179.733 0.967 RESID 55 (A): CA 55.004 55.004 54.897 0.107 RESID 55 (A): CB 18.336 18.336 18.240 0.096 RESID 55 (A): H 7.195 7.195 7.564 -0.369 RESID 56 (V): N 120.853 120.853 117.910 2.943 RESID 56 (V): HA 3.057 3.057 3.323 -0.266 RESID 56 (V): C 176.088 176.088 177.533 -1.445 RESID 56 (V): CA 65.917 65.917 66.201 -0.284 RESID 56 (V): CB 30.315 30.315 31.206 -0.891 RESID 56 (V): H 7.686 7.686 8.095 -0.409 RESID 57 (S): N 113.822 113.822 115.699 -1.877 RESID 57 (S): HA 3.169 3.169 4.094 -0.925 RESID 57 (S): C 176.321 176.321 176.410 -0.089 RESID 57 (S): CA 60.743 60.743 61.742 -1.000 RESID 57 (S): CB 63.101 63.101 63.205 -0.104 RESID 57 (S): H 7.738 7.738 7.956 -0.218 RESID 58 (R): N 116.993 116.993 120.044 -3.051 RESID 58 (R): HA 4.018 4.018 4.217 -0.199 RESID 58 (R): C 178.921 178.921 178.489 0.432 RESID 58 (R): CA 59.084 59.084 57.441 1.643 RESID 58 (R): CB 30.055 30.055 29.471 0.584 RESID 58 (R): H 7.576 7.576 7.950 -0.374 RESID 59 (R): N 120.229 120.229 119.760 0.469 RESID 59 (R): HA 4.090 4.090 4.053 0.037 RESID 59 (R): C 177.979 177.979 178.256 -0.277 RESID 59 (R): CA 57.444 57.444 58.539 -1.095 RESID 59 (R): CB 28.379 28.379 29.790 -1.411 RESID 59 (R): H 7.570 7.570 7.803 -0.233 RESID 60 (A): N 121.756 121.756 121.794 -0.038 RESID 60 (A): HA 3.671 3.671 4.088 -0.417 RESID 60 (A): C 179.172 179.172 178.914 0.258 RESID 60 (A): CA 55.524 55.524 55.191 0.333 RESID 60 (A): CB 16.703 16.703 18.497 -1.794 RESID 60 (A): H 8.696 8.696 8.149 0.547 RESID 61 (D): N 118.500 118.500 117.417 1.083 RESID 61 (D): HA 4.385 4.385 4.581 -0.196 RESID 61 (D): C 180.565 180.565 178.494 2.071 RESID 61 (D): CA 57.523 57.523 57.266 0.257 RESID 61 (D): CB 39.649 39.649 41.162 -1.513 RESID 61 (D): H 8.137 8.137 8.285 -0.148 RESID 62 (K): N 122.101 122.101 118.105 3.996 RESID 62 (K): HA 3.952 3.952 4.175 -0.223 RESID 62 (K): C 178.554 178.554 178.293 0.261 RESID 62 (K): CA 59.099 59.099 58.140 0.959 RESID 62 (K): CB 29.473 29.473 32.244 -2.771 RESID 62 (K): H 8.024 8.024 7.375 0.649 RESID 63 (E): N 116.090 116.090 115.575 0.515 RESID 63 (E): HA 4.344 4.344 4.350 -0.006 RESID 63 (E): C 176.266 176.266 177.385 -1.119 RESID 63 (E): CA 55.750 55.750 56.361 -0.611 RESID 63 (E): CB 29.418 29.418 30.120 -0.702 RESID 63 (E): H 7.834 7.834 7.978 -0.144 RESID 64 (G): N 108.817 108.817 106.561 2.256 RESID 64 (G): C 174.442 174.442 174.107 0.335 RESID 64 (G): CA 45.605 45.605 45.106 0.499 RESID 64 (G): H 7.934 7.934 7.674 0.260 RESID 65 (A): N 123.776 123.776 123.679 0.097 RESID 65 (A): HA 4.380 4.380 4.348 0.032 RESID 65 (A): C 176.492 176.492 177.404 -0.912 RESID 65 (A): CA 52.121 52.121 52.024 0.097 RESID 65 (A): CB 20.247 20.247 19.704 0.543 RESID 65 (A): H 8.271 8.271 7.806 0.465 RESID 66 (A): N 122.824 122.824 127.877 -5.053 RESID 66 (A): HA 4.412 4.412 4.177 0.235 RESID 66 (A): C 179.038 179.038 177.572 1.466 RESID 66 (A): CA 53.490 53.490 54.260 -0.770 RESID 66 (A): CB 20.555 20.555 19.419 1.136 RESID 66 (A): H 8.464 8.464 8.426 0.038 RESID 67 (S): N 109.756 109.756 110.639 -0.883 RESID 67 (S): HA 5.646 5.646 5.360 0.286 RESID 67 (S): C 172.183 172.183 173.212 -1.029 RESID 67 (S): CA 56.725 56.725 57.413 -0.688 RESID 67 (S): CB 66.381 66.381 67.067 -0.686 RESID 67 (S): H 8.034 8.034 7.976 0.058 RESID 68 (F): N 116.125 116.125 116.278 -0.153 RESID 68 (F): HA 6.023 6.023 5.830 0.193 RESID 68 (F): C 171.221 171.221 173.044 -1.823 RESID 68 (F): CA 55.671 55.671 56.490 -0.819 RESID 68 (F): CB 42.915 42.915 42.608 0.307 RESID 68 (F): H 8.534 8.534 8.794 -0.260 RESID 69 (Y): N 120.475 120.475 118.263 2.212 RESID 69 (Y): HA 4.764 4.764 4.647 0.117 RESID 69 (Y): C 174.446 174.446 173.263 1.183 RESID 69 (Y): CA 57.026 57.026 58.357 -1.331 RESID 69 (Y): CB 43.495 43.495 42.172 1.323 RESID 69 (Y): H 9.297 9.297 9.230 0.067 RESID 70 (V): N 129.114 129.114 128.309 0.805 RESID 70 (V): HA 3.725 3.725 4.139 -0.414 RESID 70 (V): C 174.122 174.122 175.754 -1.632 RESID 70 (V): CA 64.325 64.325 63.651 0.674 RESID 70 (V): CB 30.659 30.659 31.296 -0.637 RESID 70 (V): H 8.700 8.700 8.625 0.075 RESID 71 (V): N 126.782 126.782 128.950 -2.168 RESID 71 (V): HA 3.801 3.801 4.313 -0.512 RESID 71 (V): C 176.347 176.347 175.559 0.788 RESID 71 (V): CA 62.922 62.922 63.284 -0.362 RESID 71 (V): CB 33.335 33.335 33.040 0.295 RESID 71 (V): H 8.616 8.616 8.695 -0.079 RESID 72 (D): N 117.539 117.539 117.212 0.327 RESID 72 (D): HA 4.762 4.762 5.000 -0.238 RESID 72 (D): C 174.304 174.304 173.795 0.509 RESID 72 (D): CA 54.801 54.801 53.673 1.128 RESID 72 (D): CB 45.056 45.056 43.850 1.206 RESID 72 (D): H 7.582 7.582 7.667 -0.085 RESID 73 (T): N 116.553 116.553 114.360 2.193 RESID 73 (T): HA 5.001 5.001 5.498 -0.497 RESID 73 (T): C 173.416 173.416 174.015 -0.599 RESID 73 (T): CA 60.724 60.724 60.357 0.367 RESID 73 (T): CB 70.966 70.966 71.679 -0.713 RESID 73 (T): H 8.015 8.015 8.195 -0.180 RESID 74 (S): N 117.369 117.369 121.512 -4.143 RESID 74 (S): HA 4.569 4.569 4.706 -0.137 RESID 74 (S): C 172.077 172.077 174.167 -2.090 RESID 74 (S): CA 57.853 57.853 57.118 0.735 RESID 74 (S): CB 65.692 65.692 63.949 1.743 RESID 74 (S): H 8.669 8.669 8.822 -0.153 RESID 75 (E): N 124.926 124.926 125.227 -0.301 RESID 75 (E): HA 4.028 4.028 4.312 -0.284 RESID 75 (E): C 176.203 176.203 175.473 0.730 RESID 75 (E): CA 55.403 55.403 56.369 -0.966 RESID 75 (E): CB 30.490 30.490 30.238 0.252 RESID 75 (E): H 8.363 8.363 8.631 -0.268 RESID 76 (F): N 123.612 123.612 123.439 0.173 RESID 76 (F): H 8.165 8.165 8.723 -0.558 RESID 79 (S): HA 4.231 4.231 4.187 0.044 RESID 79 (S): C 175.491 175.491 174.940 0.551 RESID 79 (S): CA 59.249 59.249 59.348 -0.099 RESID 79 (S): CB 64.551 64.551 62.806 1.745 RESID 80 (G): N 112.788 112.788 107.450 5.338 RESID 80 (G): C 173.159 173.159 174.225 -1.066 RESID 80 (G): CA 45.591 45.591 45.880 -0.289 RESID 80 (G): H 9.057 9.057 7.852 1.205 RESID 81 (N): N 118.191 118.191 118.655 -0.464 RESID 81 (N): HA 5.014 5.014 5.381 -0.367 RESID 81 (N): C 174.456 174.456 174.776 -0.320 RESID 81 (N): CA 52.749 52.749 53.244 -0.495 RESID 81 (N): CB 39.791 39.791 40.384 -0.593 RESID 81 (N): H 7.771 7.771 8.105 -0.334 RESID 82 (W): N 121.855 121.855 120.352 1.503 RESID 82 (W): HA 5.224 5.224 5.406 -0.182 RESID 82 (W): C 175.336 175.336 174.854 0.482 RESID 82 (W): CA 56.205 56.205 55.038 1.167 RESID 82 (W): CB 32.840 32.840 29.813 3.027 RESID 82 (W): H 9.138 9.138 8.394 0.744 RESID 83 (R): N 121.329 121.329 125.726 -4.397 RESID 83 (R): HA 5.163 5.163 4.544 0.619 RESID 83 (R): C 175.012 175.012 176.494 -1.482 RESID 83 (R): CA 55.111 55.111 55.248 -0.137 RESID 83 (R): CB 32.912 32.912 29.781 3.131 RESID 83 (R): H 9.080 9.080 8.951 0.129 RESID 84 (V): N 128.424 128.424 123.303 5.121 RESID 84 (V): HA 4.746 4.746 4.286 0.460 RESID 84 (V): C 173.087 173.087 174.518 -1.431 RESID 84 (V): CA 60.910 60.910 61.205 -0.295 RESID 84 (V): CB 34.156 34.156 30.459 3.697 RESID 84 (V): H 9.442 9.442 7.751 1.691 RESID 85 (V): N 126.897 126.897 128.516 -1.619 RESID 85 (V): HA 4.742 4.742 4.063 0.679 RESID 85 (V): C 175.225 175.225 174.283 0.942 RESID 85 (V): CA 60.627 60.627 62.052 -1.425 RESID 85 (V): CB 34.130 34.130 30.773 3.357 RESID 85 (V): H 8.697 8.697 8.552 0.145 RESID 86 (A): N 128.589 128.589 130.971 -2.382 RESID 86 (A): HA 5.353 5.353 5.222 0.131 RESID 86 (A): C 174.893 174.893 175.634 -0.741 RESID 86 (A): CA 50.509 50.509 49.738 0.771 RESID 86 (A): CB 23.493 23.493 22.165 1.329 RESID 86 (A): H 9.346 9.346 8.937 0.409 RESID 87 (D): N 124.072 124.072 125.014 -0.942 RESID 87 (D): HA 5.532 5.532 4.807 0.725 RESID 87 (D): C 176.231 176.231 175.733 0.498 RESID 87 (D): CA 54.220 54.220 55.541 -1.321 RESID 87 (D): CB 42.819 42.819 43.100 -0.281 RESID 87 (D): H 8.803 8.803 8.446 0.357 RESID 88 (V): N 111.577 111.577 115.717 -4.140 RESID 88 (V): HA 5.172 5.172 4.890 0.282 RESID 88 (V): C 173.940 173.940 174.345 -0.405 RESID 88 (V): CA 59.203 59.203 60.392 -1.189 RESID 88 (V): CB 34.159 34.159 33.862 0.297 RESID 88 (V): H 7.900 7.900 8.323 -0.423 RESID 89 (Y): N 117.873 117.873 126.030 -8.157 RESID 89 (Y): HA 4.999 4.999 5.024 -0.025 RESID 89 (Y): C 176.201 176.201 175.675 0.526 RESID 89 (Y): CA 57.535 57.535 56.831 0.704 RESID 89 (Y): CB 41.235 41.235 41.476 -0.241 RESID 89 (Y): H 8.290 8.290 9.004 -0.714 RESID 90 (K): N 121.674 121.674 123.821 -2.147 RESID 90 (K): HA 4.519 4.519 4.498 0.021 RESID 90 (K): C 175.988 175.988 176.187 -0.199 RESID 90 (K): CA 55.007 55.007 54.787 0.220 RESID 90 (K): CB 34.091 34.091 33.606 0.485 RESID 90 (K): H 8.923 8.923 8.718 0.205 N HA C CA CB H RESID 23 (A): ----- -0.464 -4.029 -0.392 1.120 ----- RESID 24 (T): -5.009 -0.053 -1.347 0.097 0.495 0.208 RESID 25 (E): 1.472 -0.925 -0.222 -0.628 -0.090 0.194 RESID 26 (L): -0.937 0.254 0.270 -1.168 1.123 0.124 RESID 27 (T): -5.721 ----- ----- ----- ----- -0.175 RESID 28 (P): ----- 0.043 1.016 -0.371 -0.557 ----- RESID 29 (E): -1.249 -0.178 0.662 0.284 -0.135 -0.297 RESID 30 (Q): 0.655 -0.170 0.320 -0.566 1.272 -0.222 RESID 31 (A): -1.324 -0.647 0.407 -0.082 -0.205 0.063 RESID 32 (A): -2.899 -0.149 -0.787 -0.502 -0.488 -0.159 RESID 33 (A): -3.242 0.029 -0.873 -1.282 0.193 -0.784 RESID 34 (L): 1.063 0.040 0.205 -0.351 2.766 -0.281 RESID 35 (K): -1.388 0.178 ----- -0.883 ----- -0.035 RESID 36 (P): ----- -0.365 0.259 0.325 1.170 ----- RESID 37 (Y): 0.730 -0.044 -1.090 -0.442 -1.243 0.286 RESID 38 (D): -1.018 -0.183 -0.869 -1.048 0.047 -0.046 RESID 39 (R): -0.081 0.361 0.156 0.008 1.191 0.358 RESID 40 (I): -0.339 0.115 -0.056 -1.016 1.127 0.555 RESID 41 (V): -1.798 -0.177 1.176 -0.112 -0.619 -0.040 RESID 42 (I): 3.689 -0.121 0.101 0.188 0.106 1.216 RESID 43 (T): 2.956 1.285 -0.971 -1.652 2.829 0.235 RESID 44 (G): -3.487 ----- 9.869 1.397 ----- 0.449 RESID 45 (R): 0.322 -0.080 -0.276 -0.013 -4.538 -0.518 RESID 46 (F): -5.954 ----- ----- ----- ----- -1.071 RESID 47 (N): -4.982 -0.288 0.870 1.942 -1.683 -0.599 RESID 48 (A): -2.808 0.091 1.199 -1.213 1.923 0.052 RESID 49 (I): 0.063 -0.758 -0.508 -0.563 -0.998 0.348 RESID 50 (G): 1.542 ----- 0.799 0.178 ----- -0.056 RESID 51 (D): -1.991 -0.075 0.032 -1.050 0.418 -0.925 RESID 52 (A): 2.701 -1.610 -0.889 -0.983 -0.902 -0.520 RESID 53 (V): -0.648 -0.481 0.051 0.082 -0.182 0.368 RESID 54 (S): -0.261 -0.019 0.393 -0.130 -0.340 -0.370 RESID 55 (A): -1.134 -0.092 0.967 0.107 0.096 -0.369 RESID 56 (V): 2.943 -0.266 -1.445 -0.284 -0.891 -0.409 RESID 57 (S): -1.877 -0.925 -0.089 -1.000 -0.104 -0.218 RESID 58 (R): -3.051 -0.199 0.432 1.643 0.584 -0.374 RESID 59 (R): 0.469 0.037 -0.277 -1.095 -1.411 -0.233 RESID 60 (A): -0.038 -0.417 0.258 0.333 -1.794 0.547 RESID 61 (D): 1.083 -0.196 2.071 0.257 -1.513 -0.148 RESID 62 (K): 3.996 -0.223 0.261 0.959 -2.771 0.649 RESID 63 (E): 0.515 -0.006 -1.119 -0.611 -0.702 -0.144 RESID 64 (G): 2.256 ----- 0.335 0.499 ----- 0.260 RESID 65 (A): 0.097 0.032 -0.912 0.097 0.543 0.465 RESID 66 (A): -5.053 0.235 1.466 -0.770 1.136 0.038 RESID 67 (S): -0.883 0.286 -1.029 -0.688 -0.686 0.058 RESID 68 (F): -0.153 0.193 -1.823 -0.819 0.307 -0.260 RESID 69 (Y): 2.212 0.117 1.183 -1.331 1.323 0.067 RESID 70 (V): 0.805 -0.414 -1.632 0.674 -0.637 0.075 RESID 71 (V): -2.168 -0.512 0.788 -0.362 0.295 -0.079 RESID 72 (D): 0.327 -0.238 0.509 1.128 1.206 -0.085 RESID 73 (T): 2.193 -0.497 -0.599 0.367 -0.713 -0.180 RESID 74 (S): -4.143 -0.137 -2.090 0.735 1.743 -0.153 RESID 75 (E): -0.301 -0.284 0.730 -0.966 0.252 -0.268 RESID 76 (F): 0.173 ----- ----- ----- ----- -0.558 RESID 79 (S): ----- 0.044 0.551 -0.099 1.745 ----- RESID 80 (G): 5.338 ----- -1.066 -0.289 ----- 1.205 RESID 81 (N): -0.464 -0.367 -0.320 -0.495 -0.593 -0.334 RESID 82 (W): 1.503 -0.182 0.482 1.167 3.027 0.744 RESID 83 (R): -4.397 0.619 -1.482 -0.137 3.131 0.129 RESID 84 (V): 5.121 0.460 -1.431 -0.295 3.697 1.691 RESID 85 (V): -1.619 0.679 0.942 -1.425 3.357 0.145 RESID 86 (A): -2.382 0.131 -0.741 0.771 1.329 0.409 RESID 87 (D): -0.942 0.725 0.498 -1.321 -0.281 0.357 RESID 88 (V): -4.140 0.282 -0.405 -1.189 0.297 -0.423 RESID 89 (Y): -8.157 -0.025 0.526 0.704 -0.241 -0.714 RESID 90 (K): -2.147 0.021 -0.199 0.220 0.485 0.205 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 63 Average Difference: 0.724 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 67 Average Difference: 0.065 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.617 ppm Count: 62 Average Difference: -0.019 +/- 1.630 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 63 Average Difference: 0.214 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 58 Average Difference: -0.276 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 63 Average Difference: -0.001 +/- 0.490 ppm