For BMRB entry 19003: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 115.027 -0.622 RESID 11 (T): HA 4.246 4.246 3.914 0.332 RESID 11 (T): C 174.586 174.586 173.440 1.146 RESID 11 (T): CA 62.246 62.246 63.005 -0.759 RESID 11 (T): CB 69.310 69.310 69.547 -0.237 RESID 12 (Y): N 123.008 123.008 116.974 6.034 RESID 12 (Y): HA 4.395 4.395 4.694 -0.299 RESID 12 (Y): C 176.070 176.070 173.705 2.365 RESID 12 (Y): CA 58.510 58.510 57.162 1.348 RESID 12 (Y): CB 38.584 38.584 40.086 -1.502 RESID 12 (Y): H 8.274 8.274 7.819 0.455 RESID 13 (R): N 123.852 123.852 119.336 4.516 RESID 13 (R): HA 4.250 4.250 4.386 -0.136 RESID 13 (R): C 176.829 176.829 176.366 0.463 RESID 13 (R): CA 56.375 56.375 55.873 0.502 RESID 13 (R): CB 30.489 30.489 32.803 -2.314 RESID 13 (R): H 8.371 8.371 8.597 -0.226 RESID 14 (G): N 108.394 108.394 114.265 -5.871 RESID 14 (G): C 173.911 173.911 174.967 -1.056 RESID 14 (G): CA 45.167 45.167 46.233 -1.066 RESID 14 (G): H 7.646 7.646 8.741 -1.095 RESID 15 (R): N 121.238 121.238 124.231 -2.993 RESID 15 (R): HA 4.266 4.266 4.243 0.023 RESID 15 (R): C 177.053 177.053 176.688 0.365 RESID 15 (R): CA 56.286 56.286 53.887 2.399 RESID 15 (R): CB 30.578 30.578 28.040 2.538 RESID 15 (R): H 8.568 8.568 7.580 0.988 RESID 16 (G): N 110.085 110.085 108.635 1.450 RESID 16 (G): C 173.911 173.911 175.012 -1.101 RESID 16 (G): CA 45.523 45.523 45.285 0.238 RESID 16 (G): H 8.525 8.525 7.807 0.718 RESID 17 (V): N 119.300 119.300 115.429 3.871 RESID 17 (V): HA 4.049 4.049 3.944 0.105 RESID 17 (V): C 175.147 175.147 176.684 -1.537 RESID 17 (V): CA 61.890 61.890 63.580 -1.690 RESID 17 (V): CB 32.713 32.713 31.918 0.795 RESID 18 (A): N 128.131 128.131 130.395 -2.264 RESID 18 (A): HA 4.334 4.334 4.022 0.312 RESID 18 (A): C 177.082 177.082 176.662 0.420 RESID 18 (A): CA 52.016 52.016 52.029 -0.013 RESID 18 (A): CB 19.014 19.014 18.909 0.105 RESID 18 (A): H 8.367 8.367 8.372 -0.005 RESID 19 (L): N 122.503 122.503 117.589 4.914 RESID 19 (L): HA 4.638 4.638 4.126 0.512 RESID 19 (L): C 177.058 177.058 176.313 0.745 RESID 19 (L): CA 54.596 54.596 55.656 -1.060 RESID 19 (L): CB 43.832 43.832 42.178 1.654 RESID 19 (L): H 8.160 8.160 7.715 0.445 RESID 20 (T): N 115.199 115.199 114.440 0.759 RESID 20 (T): HA 4.524 4.524 4.309 0.215 RESID 20 (T): C 177.950 177.950 175.649 2.301 RESID 20 (T): CA 61.001 61.001 62.626 -1.625 RESID 20 (T): CB 70.697 70.697 70.163 0.534 RESID 21 (D): N 121.413 121.413 123.575 -2.162 RESID 21 (D): HA 4.516 4.516 4.402 0.114 RESID 21 (D): C 178.378 178.378 178.109 0.269 RESID 21 (D): CA 57.798 57.798 58.469 -0.671 RESID 21 (D): CB 39.918 39.918 41.053 -1.135 RESID 21 (D): H 8.962 8.962 8.845 0.117 RESID 22 (D): N 117.981 117.981 119.444 -1.463 RESID 22 (D): HA 4.556 4.556 4.489 0.067 RESID 22 (D): C 178.869 178.869 178.437 0.432 RESID 22 (D): CA 57.709 57.709 57.846 -0.138 RESID 22 (D): CB 40.274 40.274 40.892 -0.618 RESID 22 (D): H 8.467 8.467 8.169 0.298 RESID 23 (E): N 120.900 120.900 120.396 0.504 RESID 23 (E): HA 4.178 4.178 4.284 -0.106 RESID 23 (E): C 178.452 178.452 178.828 -0.376 RESID 23 (E): CA 59.667 59.667 59.363 0.304 RESID 23 (E): CB 30.688 30.688 29.415 1.273 RESID 23 (E): H 7.933 7.933 8.717 -0.784 RESID 24 (Y): N 119.764 119.764 120.348 -0.584 RESID 24 (Y): HA 4.323 4.323 3.953 0.370 RESID 24 (Y): C 177.589 177.589 177.640 -0.051 RESID 24 (Y): CA 62.498 62.498 61.888 0.610 RESID 24 (Y): CB 38.479 38.479 38.494 -0.015 RESID 24 (Y): H 8.539 8.539 7.746 0.793 RESID 25 (D): N 119.296 119.296 118.439 0.857 RESID 25 (D): HA 4.476 4.476 4.438 0.038 RESID 25 (D): C 179.078 179.078 178.961 0.117 RESID 25 (D): CA 57.532 57.532 58.012 -0.480 RESID 25 (D): CB 40.181 40.181 40.649 -0.468 RESID 25 (D): H 8.369 8.369 7.962 0.407 RESID 26 (E): N 121.770 121.770 119.234 2.536 RESID 26 (E): HA 4.205 4.205 4.339 -0.134 RESID 26 (E): C 177.514 177.514 178.638 -1.124 RESID 26 (E): CA 59.400 59.400 58.304 1.095 RESID 26 (E): CB 30.777 30.777 29.413 1.364 RESID 26 (E): H 8.356 8.356 8.591 -0.235 RESID 27 (W): N 122.248 122.248 122.142 0.106 RESID 27 (W): HA 4.178 4.178 4.078 0.100 RESID 27 (W): C 177.873 177.873 177.220 0.653 RESID 27 (W): CA 59.885 59.885 60.798 -0.913 RESID 27 (W): CB 30.578 30.578 28.312 2.266 RESID 27 (W): H 8.314 8.314 8.139 0.175 RESID 28 (R): N 117.274 117.274 117.573 -0.299 RESID 28 (R): HA 3.070 3.070 3.095 -0.025 RESID 28 (R): C 179.775 179.775 178.433 1.342 RESID 28 (R): CA 58.421 58.421 59.392 -0.970 RESID 28 (R): CB 29.734 29.734 29.412 0.322 RESID 28 (R): H 7.974 7.974 7.317 0.657 RESID 29 (E): N 121.770 121.770 119.924 1.846 RESID 29 (E): HA 4.049 4.049 4.103 -0.054 RESID 29 (E): C 178.720 178.720 178.186 0.534 RESID 29 (E): CA 58.955 58.955 59.151 -0.196 RESID 29 (E): CB 29.511 29.511 29.799 -0.288 RESID 29 (E): H 8.591 8.591 7.639 0.952 RESID 30 (H): N 121.863 121.863 119.529 2.334 RESID 30 (H): HA 3.135 3.135 4.357 -1.222 RESID 30 (H): C 176.308 176.308 177.523 -1.215 RESID 30 (H): CA 60.253 60.253 59.441 0.812 RESID 30 (H): CB 27.869 27.869 30.155 -2.286 RESID 30 (H): H 8.723 8.723 8.586 0.137 RESID 31 (N): N 117.257 117.257 117.519 -0.262 RESID 31 (N): HA 4.056 4.056 4.024 0.032 RESID 31 (N): C 178.035 178.035 176.861 1.174 RESID 31 (N): CA 55.179 55.179 56.171 -0.992 RESID 31 (N): CB 36.823 36.823 38.139 -1.315 RESID 31 (N): H 7.405 7.405 8.318 -0.913 RESID 32 (A): N 120.650 120.650 120.977 -0.327 RESID 32 (A): HA 4.065 4.065 3.941 0.124 RESID 32 (A): C 180.463 180.463 180.188 0.275 RESID 32 (A): CA 54.685 54.685 54.954 -0.269 RESID 32 (A): CB 18.213 18.213 18.315 -0.102 RESID 32 (A): H 7.905 7.905 7.213 0.692 RESID 33 (S): N 112.890 112.890 115.130 -2.240 RESID 33 (S): HA 4.205 4.205 4.312 -0.107 RESID 33 (S): CA 61.074 61.074 60.912 0.162 RESID 33 (S): CB 63.834 63.834 63.633 0.202 RESID 33 (S): H 8.569 8.569 8.617 -0.048 RESID 34 (R): HA 4.161 4.161 4.083 0.078 RESID 34 (R): C 174.641 174.641 175.789 -1.148 RESID 34 (R): CA 56.019 56.019 54.772 1.247 RESID 35 (K): N 117.509 117.509 114.940 2.569 RESID 35 (K): HA 3.888 3.888 3.981 -0.093 RESID 35 (K): C 175.501 175.501 175.944 -0.443 RESID 35 (K): CA 57.087 57.087 56.992 0.095 RESID 35 (K): CB 28.710 28.710 29.409 -0.699 RESID 35 (K): H 7.492 7.492 7.757 -0.265 RESID 36 (L): N 118.727 118.727 116.406 2.321 RESID 36 (L): HA 4.595 4.595 4.573 0.022 RESID 36 (L): C 175.281 175.281 176.226 -0.945 RESID 36 (L): CA 52.791 52.791 52.799 -0.008 RESID 36 (L): CB 46.374 46.374 43.315 3.059 RESID 36 (L): H 8.165 8.165 7.214 0.951 RESID 37 (D): N 121.035 121.035 119.694 1.341 RESID 37 (D): HA 4.740 4.740 4.971 -0.231 RESID 37 (D): C 175.921 175.921 175.818 0.103 RESID 37 (D): CA 52.791 52.791 53.290 -0.499 RESID 37 (D): CB 41.300 41.300 41.309 -0.009 RESID 37 (D): H 8.403 8.403 8.143 0.260 RESID 38 (L): N 119.070 119.070 118.289 0.781 RESID 38 (L): HA 4.661 4.661 4.924 -0.263 RESID 38 (L): C 180.209 180.209 176.222 3.987 RESID 38 (L): CA 55.308 55.308 53.773 1.535 RESID 38 (L): CB 43.210 43.210 44.187 -0.977 RESID 38 (L): H 7.515 7.515 7.710 -0.195 RESID 39 (S): N 122.093 122.093 116.620 5.473 RESID 39 (S): HA 4.663 4.663 4.917 -0.254 RESID 39 (S): C 174.730 174.730 175.243 -0.513 RESID 39 (S): CA 57.343 57.343 57.370 -0.027 RESID 39 (S): CB 64.879 64.879 64.160 0.719 RESID 39 (S): H 9.706 9.706 8.357 1.349 RESID 40 (V): N 122.917 122.917 123.090 -0.173 RESID 40 (V): HA 2.668 2.668 2.143 0.525 RESID 40 (V): C 177.187 177.187 177.077 0.110 RESID 40 (V): CA 66.372 66.372 66.030 0.342 RESID 40 (V): CB 30.853 30.853 30.924 -0.071 RESID 41 (E): N 118.661 118.661 119.742 -1.081 RESID 41 (E): HA 3.815 3.815 3.738 0.077 RESID 41 (E): C 179.108 179.108 178.095 1.013 RESID 41 (E): CA 60.734 60.734 60.584 0.150 RESID 41 (E): CB 28.888 28.888 28.623 0.265 RESID 41 (E): H 8.725 8.725 8.688 0.037 RESID 42 (D): N 120.291 120.291 118.556 1.735 RESID 42 (D): HA 4.424 4.424 4.296 0.128 RESID 42 (D): C 179.703 179.703 178.379 1.324 RESID 42 (D): CA 57.443 57.443 57.325 0.118 RESID 42 (D): CB 40.007 40.007 40.322 -0.315 RESID 42 (D): H 7.979 7.979 8.277 -0.298 RESID 43 (F): N 123.091 123.091 121.366 1.725 RESID 43 (F): HA 4.010 4.010 3.976 0.034 RESID 43 (F): C 175.459 175.459 176.716 -1.257 RESID 43 (F): CA 61.148 61.148 61.224 -0.076 RESID 43 (F): CB 39.733 39.733 39.141 0.592 RESID 43 (F): H 8.656 8.656 7.488 1.168 RESID 44 (L): N 119.965 119.965 118.590 1.375 RESID 44 (L): HA 3.430 3.430 3.668 -0.238 RESID 44 (L): C 180.537 180.537 178.956 1.581 RESID 44 (L): CA 57.716 57.716 57.839 -0.123 RESID 44 (L): CB 41.225 41.225 40.693 0.532 RESID 44 (L): H 8.702 8.702 8.730 -0.028 RESID 45 (M): N 118.100 118.100 118.244 -0.144 RESID 45 (M): HA 4.117 4.117 3.982 0.135 RESID 45 (M): C 178.274 178.274 178.770 -0.496 RESID 45 (M): CA 58.421 58.421 59.238 -0.817 RESID 45 (M): CB 32.268 32.268 32.635 -0.367 RESID 45 (M): H 7.829 7.829 7.912 -0.083 RESID 46 (L): N 123.359 123.359 118.907 4.452 RESID 46 (L): HA 3.842 3.842 3.649 0.193 RESID 46 (L): C 176.531 176.531 178.840 -2.309 RESID 46 (L): CA 57.618 57.618 57.667 -0.049 RESID 46 (L): CB 41.793 41.793 40.418 1.375 RESID 46 (L): H 7.659 7.659 7.959 -0.300 RESID 47 (R): N 118.271 118.271 116.308 1.963 RESID 47 (R): HA 2.751 2.751 3.944 -1.193 RESID 47 (R): C 178.363 178.363 178.292 0.071 RESID 47 (R): CA 58.004 58.004 58.706 -0.702 RESID 47 (R): CB 30.107 30.107 29.091 1.016 RESID 47 (R): H 7.955 7.955 7.752 0.203 RESID 48 (H): N 117.915 117.915 121.015 -3.100 RESID 48 (H): HA 4.225 4.225 4.099 0.126 RESID 48 (H): C 177.097 177.097 177.683 -0.586 RESID 48 (H): CA 59.311 59.311 59.207 0.104 RESID 48 (H): CB 30.578 30.578 29.879 0.699 RESID 48 (H): H 7.609 7.609 8.250 -0.641 RESID 49 (R): N 116.831 116.831 117.995 -1.164 RESID 49 (R): HA 3.978 3.978 3.923 0.055 RESID 49 (R): C 179.242 179.242 178.762 0.480 RESID 49 (R): CA 59.059 59.059 59.508 -0.449 RESID 49 (R): CB 28.690 28.690 30.000 -1.310 RESID 49 (R): H 7.980 7.980 8.647 -0.667 RESID 50 (A): N 122.916 122.916 122.733 0.183 RESID 50 (A): HA 3.980 3.980 4.147 -0.167 RESID 50 (A): C 181.207 181.207 179.319 1.888 RESID 50 (A): CA 55.041 55.041 54.756 0.285 RESID 50 (A): CB 19.192 19.192 18.455 0.737 RESID 50 (A): H 8.734 8.734 7.674 1.060 RESID 51 (A): N 122.005 122.005 121.038 0.967 RESID 51 (A): HA 4.113 4.113 4.159 -0.046 RESID 51 (A): C 179.033 179.033 179.240 -0.207 RESID 51 (A): CA 54.582 54.582 54.457 0.125 RESID 51 (A): CB 18.019 18.019 18.818 -0.799 RESID 51 (A): H 7.861 7.861 8.161 -0.300 RESID 52 (L): N 117.205 117.205 117.488 -0.283 RESID 52 (L): HA 4.258 4.258 4.211 0.047 RESID 52 (L): C 177.842 177.842 178.201 -0.359 RESID 52 (L): CA 54.623 54.623 56.243 -1.620 RESID 52 (L): CB 41.609 41.609 42.590 -0.981 RESID 52 (L): H 7.277 7.277 8.233 -0.956 RESID 53 (G): N 105.824 105.824 103.232 2.592 RESID 53 (G): C 174.745 174.745 172.992 1.753 RESID 53 (G): CA 45.523 45.523 44.975 0.548 RESID 53 (G): H 7.616 7.616 7.726 -0.110 RESID 54 (A): N 122.086 122.086 123.060 -0.974 RESID 54 (A): HA 4.227 4.227 4.695 -0.468 RESID 54 (A): C 178.035 178.035 175.525 2.510 RESID 54 (A): CA 53.440 53.440 51.029 2.411 RESID 54 (A): CB 19.725 19.725 21.422 -1.697 RESID 54 (A): H 7.637 7.637 8.074 -0.437 RESID 55 (D): N 118.303 118.303 121.361 -3.058 RESID 55 (D): HA 4.746 4.746 4.759 -0.013 RESID 55 (D): C 176.129 176.129 174.998 1.131 RESID 55 (D): CA 52.995 52.995 53.477 -0.482 RESID 55 (D): CB 41.342 41.342 42.380 -1.038 RESID 55 (D): H 8.540 8.540 8.458 0.082 RESID 56 (D): N 116.381 116.381 121.558 -5.177 RESID 56 (D): HA 4.613 4.613 4.548 0.065 RESID 56 (D): C 175.638 175.638 177.742 -2.104 RESID 56 (D): CA 53.529 53.529 54.442 -0.913 RESID 56 (D): CB 42.053 42.053 42.070 -0.017 RESID 56 (D): H 7.469 7.469 8.021 -0.552 RESID 57 (N): N 118.913 118.913 124.966 -6.053 RESID 57 (N): HA 4.331 4.331 4.340 -0.009 RESID 57 (N): C 176.963 176.963 176.783 0.180 RESID 57 (N): CA 57.354 57.354 56.290 1.064 RESID 57 (N): CB 39.296 39.296 38.014 1.282 RESID 57 (N): H 9.033 9.033 8.849 0.184 RESID 58 (D): N 117.610 117.610 121.477 -3.867 RESID 58 (D): HA 4.485 4.485 4.432 0.053 RESID 58 (D): C 178.944 178.944 178.075 0.869 RESID 58 (D): CA 57.621 57.621 57.563 0.058 RESID 58 (D): CB 40.007 40.007 40.505 -0.498 RESID 58 (D): H 8.519 8.519 8.247 0.272 RESID 59 (A): N 126.800 126.800 121.706 5.094 RESID 59 (A): HA 3.978 3.978 4.062 -0.084 RESID 59 (A): C 178.974 178.974 179.380 -0.406 RESID 59 (A): CA 55.752 55.752 55.215 0.537 RESID 59 (A): CB 19.103 19.103 18.611 0.492 RESID 59 (A): H 8.067 8.067 7.765 0.302 RESID 60 (V): N 119.673 119.673 116.850 2.823 RESID 60 (V): HA 3.589 3.589 3.796 -0.207 RESID 60 (V): C 179.934 179.934 177.449 2.485 RESID 60 (V): CA 66.745 66.745 65.749 0.996 RESID 60 (V): CB 32.121 32.121 31.284 0.837 RESID 61 (K): N 119.673 119.673 121.361 -1.688 RESID 61 (K): HA 4.202 4.202 4.089 0.113 RESID 61 (K): C 180.135 180.135 179.066 1.069 RESID 61 (K): CA 59.437 59.437 59.446 -0.009 RESID 61 (K): CB 32.357 32.357 32.098 0.259 RESID 61 (K): H 8.383 8.383 8.459 -0.076 RESID 62 (F): N 122.324 122.324 122.448 -0.124 RESID 62 (F): HA 4.334 4.334 4.289 0.045 RESID 62 (F): C 177.038 177.038 176.968 0.070 RESID 62 (F): CA 62.691 62.691 61.400 1.291 RESID 62 (F): CB 39.207 39.207 39.376 -0.169 RESID 62 (F): H 8.510 8.510 8.377 0.133 RESID 63 (R): N 119.741 119.741 120.096 -0.355 RESID 63 (R): HA 4.074 4.074 3.918 0.156 RESID 63 (R): C 178.586 178.586 178.502 0.084 RESID 63 (R): CA 61.179 61.179 59.533 1.645 RESID 63 (R): CB 30.756 30.756 29.618 1.138 RESID 63 (R): H 8.724 8.724 8.796 -0.072 RESID 64 (S): N 113.962 113.962 115.728 -1.766 RESID 64 (S): HA 4.324 4.324 4.138 0.186 RESID 64 (S): C 177.297 177.297 176.558 0.739 RESID 64 (S): CA 61.550 61.550 61.854 -0.304 RESID 64 (S): CB 62.316 62.316 63.023 -0.707 RESID 64 (S): H 8.224 8.224 8.597 -0.373 RESID 65 (W): N 123.490 123.490 123.781 -0.291 RESID 65 (W): HA 4.153 4.153 4.371 -0.218 RESID 65 (W): C 178.318 178.318 178.212 0.106 RESID 65 (W): CA 61.712 61.712 60.602 1.111 RESID 65 (W): CB 27.287 27.287 29.317 -2.030 RESID 65 (W): H 8.054 8.054 7.960 0.094 RESID 66 (W): N 122.351 122.351 120.341 2.010 RESID 66 (W): HA 3.088 3.088 3.239 -0.151 RESID 66 (W): C 178.959 178.959 176.632 2.327 RESID 66 (W): CA 60.253 60.253 58.682 1.571 RESID 66 (W): CB 29.510 29.510 29.524 -0.014 RESID 66 (W): H 9.333 9.333 8.807 0.526 RESID 67 (N): N 115.529 115.529 115.759 -0.230 RESID 67 (N): HA 4.376 4.376 4.617 -0.241 RESID 67 (N): C 176.591 176.591 175.454 1.137 RESID 67 (N): CA 55.308 55.308 55.002 0.306 RESID 67 (N): CB 38.495 38.495 38.751 -0.256 RESID 67 (N): H 8.586 8.586 8.414 0.172 RESID 68 (S): N 114.677 114.677 113.815 0.862 RESID 68 (S): HA 4.332 4.332 4.386 -0.054 RESID 68 (S): C 174.581 174.581 174.486 0.095 RESID 68 (S): CA 59.578 59.578 60.082 -0.504 RESID 68 (S): CB 63.670 63.670 63.812 -0.142 RESID 68 (S): H 7.600 7.600 7.456 0.144 RESID 69 (R): N 121.618 121.618 118.676 2.942 RESID 69 (R): HA 3.879 3.879 4.402 -0.523 RESID 69 (R): C 176.963 176.963 176.729 0.234 RESID 69 (R): CA 57.087 57.087 57.311 -0.224 RESID 69 (R): CB 29.955 29.955 30.776 -0.820 RESID 69 (R): H 6.992 6.992 7.244 -0.252 RESID 70 (T): N 114.140 114.140 113.834 0.306 RESID 70 (T): HA 4.030 4.030 4.057 -0.027 RESID 70 (T): C 174.506 174.506 174.076 0.430 RESID 70 (T): CA 62.513 62.513 62.048 0.465 RESID 70 (T): CB 69.378 69.378 69.537 -0.159 RESID 71 (K): N 123.490 123.490 116.336 7.154 RESID 71 (K): HA 4.187 4.187 3.850 0.337 RESID 71 (K): C 176.531 176.531 175.608 0.923 RESID 71 (K): CA 56.286 56.286 56.897 -0.611 RESID 71 (K): CB 32.624 32.624 30.593 2.031 RESID 71 (K): H 8.051 8.051 7.882 0.169 RESID 72 (M): N 121.388 121.388 113.363 8.025 RESID 72 (M): HA 4.376 4.376 4.426 -0.050 RESID 72 (M): C 176.115 176.115 175.303 0.812 RESID 72 (M): CA 55.397 55.397 57.115 -1.718 RESID 72 (M): CB 32.446 32.446 32.154 0.292 RESID 72 (M): H 8.305 8.305 7.233 1.072 RESID 73 (A): N 124.890 124.890 122.206 2.684 RESID 73 (A): HA 4.229 4.229 4.835 -0.606 RESID 73 (A): C 177.499 177.499 177.144 0.355 RESID 73 (A): CA 52.639 52.639 51.470 1.169 RESID 73 (A): CB 19.103 19.103 19.960 -0.857 RESID 73 (A): H 8.272 8.272 8.496 -0.224 RESID 74 (N): N 117.940 117.940 122.664 -4.724 RESID 74 (N): HA 4.630 4.630 4.421 0.209 RESID 74 (N): C 174.893 174.893 174.809 0.084 RESID 74 (N): CA 53.084 53.084 53.745 -0.661 RESID 74 (N): CB 39.118 39.118 36.442 2.676 RESID 74 (N): H 8.408 8.408 9.073 -0.665 RESID 75 (D): N 120.439 120.439 114.815 5.624 RESID 75 (D): HA 4.542 4.542 4.237 0.305 RESID 75 (D): C 175.861 175.861 175.014 0.847 RESID 75 (D): CA 54.240 54.240 55.675 -1.435 RESID 75 (D): CB 41.075 41.075 39.772 1.303 RESID 75 (D): H 8.298 8.298 8.341 -0.043 N HA C CA CB H RESID 12 (Y): 6.034 -0.299 2.365 1.348 -1.502 0.455 RESID 13 (R): 4.516 -0.136 0.463 0.502 -2.314 -0.226 RESID 14 (G): -5.871 ----- -1.056 -1.066 ----- -1.095 RESID 15 (R): -2.993 0.023 0.365 2.399 2.538 0.988 RESID 16 (G): 1.450 ----- -1.101 0.238 ----- 0.718 RESID 17 (V): 3.871 0.105 -1.537 -1.690 0.795 ----- RESID 18 (A): -2.264 0.312 0.420 -0.013 0.105 -0.005 RESID 19 (L): 4.914 0.512 0.745 -1.060 1.654 0.445 RESID 20 (T): 0.759 0.215 2.301 -1.625 0.534 ----- RESID 21 (D): -2.162 0.114 0.269 -0.671 -1.135 0.117 RESID 22 (D): -1.463 0.067 0.432 -0.138 -0.618 0.298 RESID 23 (E): 0.504 -0.106 -0.376 0.304 1.273 -0.784 RESID 24 (Y): -0.584 0.370 -0.051 0.610 -0.015 0.793 RESID 25 (D): 0.857 0.038 0.117 -0.480 -0.468 0.407 RESID 26 (E): 2.536 -0.134 -1.124 1.095 1.364 -0.235 RESID 27 (W): 0.106 0.100 0.653 -0.913 2.266 0.175 RESID 28 (R): -0.299 -0.025 1.342 -0.970 0.322 0.657 RESID 29 (E): 1.846 -0.054 0.534 -0.196 -0.288 0.952 RESID 30 (H): 2.334 -1.222 -1.215 0.812 -2.286 0.137 RESID 31 (N): -0.262 0.032 1.174 -0.992 -1.315 -0.913 RESID 32 (A): -0.327 0.124 0.275 -0.269 -0.102 0.692 RESID 33 (S): -2.240 -0.107 ----- 0.162 0.202 -0.048 RESID 34 (R): ----- 0.078 -1.148 1.247 ----- ----- RESID 35 (K): 2.569 -0.093 -0.443 0.095 -0.699 -0.265 RESID 36 (L): 2.321 0.022 -0.945 -0.008 3.059 0.951 RESID 37 (D): 1.341 -0.231 0.103 -0.499 -0.009 0.260 RESID 38 (L): 0.781 -0.263 3.987 1.535 -0.977 -0.195 RESID 39 (S): 5.473 -0.254 -0.513 -0.027 0.719 1.349 RESID 40 (V): -0.173 0.525 0.110 0.342 -0.071 ----- RESID 41 (E): -1.081 0.077 1.013 0.150 0.265 0.037 RESID 42 (D): 1.735 0.128 1.324 0.118 -0.315 -0.298 RESID 43 (F): 1.725 0.034 -1.257 -0.076 0.592 1.168 RESID 44 (L): 1.375 -0.238 1.581 -0.123 0.532 -0.028 RESID 45 (M): -0.144 0.135 -0.496 -0.817 -0.367 -0.083 RESID 46 (L): 4.452 0.193 -2.309 -0.049 1.375 -0.300 RESID 47 (R): 1.963 -1.193 0.071 -0.702 1.016 0.203 RESID 48 (H): -3.100 0.126 -0.586 0.104 0.699 -0.641 RESID 49 (R): -1.164 0.055 0.480 -0.449 -1.310 -0.667 RESID 50 (A): 0.183 -0.167 1.888 0.285 0.737 1.060 RESID 51 (A): 0.967 -0.046 -0.207 0.125 -0.799 -0.300 RESID 52 (L): -0.283 0.047 -0.359 -1.620 -0.981 -0.956 RESID 53 (G): 2.592 ----- 1.753 0.548 ----- -0.110 RESID 54 (A): -0.974 -0.468 2.510 2.411 -1.697 -0.437 RESID 55 (D): -3.058 -0.013 1.131 -0.482 -1.038 0.082 RESID 56 (D): -5.177 0.065 -2.104 -0.913 -0.017 -0.552 RESID 57 (N): -6.053 -0.009 0.180 1.064 1.282 0.184 RESID 58 (D): -3.867 0.053 0.869 0.058 -0.498 0.272 RESID 59 (A): 5.094 -0.084 -0.406 0.537 0.492 0.302 RESID 60 (V): 2.823 -0.207 2.485 0.996 0.837 ----- RESID 61 (K): -1.688 0.113 1.069 -0.009 0.259 -0.076 RESID 62 (F): -0.124 0.045 0.070 1.291 -0.169 0.133 RESID 63 (R): -0.355 0.156 0.084 1.645 1.138 -0.072 RESID 64 (S): -1.766 0.186 0.739 -0.304 -0.707 -0.373 RESID 65 (W): -0.291 -0.218 0.106 1.111 -2.030 0.094 RESID 66 (W): 2.010 -0.151 2.327 1.571 -0.014 0.526 RESID 67 (N): -0.230 -0.241 1.137 0.306 -0.256 0.172 RESID 68 (S): 0.862 -0.054 0.095 -0.504 -0.142 0.144 RESID 69 (R): 2.942 -0.523 0.234 -0.224 -0.820 -0.252 RESID 70 (T): 0.306 -0.027 0.430 0.465 -0.159 ----- RESID 71 (K): 7.154 0.337 0.923 -0.611 2.031 0.169 RESID 72 (M): 8.025 -0.050 0.812 -1.718 0.292 1.072 RESID 73 (A): 2.684 -0.606 0.355 1.169 -0.857 -0.224 RESID 74 (N): -4.724 0.209 0.084 -0.661 2.676 -0.665 RESID 75 (D): 5.624 0.305 0.847 -1.435 1.303 -0.043 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 64 Average Difference: -0.647 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 68 Average Difference: 0.016 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 64 Average Difference: -0.378 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 65 Average Difference: -0.040 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 61 Average Difference: -0.101 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 58 Average Difference: -0.089 +/- 0.552 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.089 1.316 RESID 11 (T): HA 4.246 4.246 3.973 0.273 RESID 11 (T): C 174.586 174.586 172.862 1.724 RESID 11 (T): CA 62.246 62.246 60.559 1.687 RESID 11 (T): CB 69.310 69.310 70.200 -0.890 RESID 12 (Y): N 123.008 123.008 118.846 4.162 RESID 12 (Y): HA 4.395 4.395 4.857 -0.462 RESID 12 (Y): C 176.070 176.070 174.143 1.927 RESID 12 (Y): CA 58.510 58.510 56.916 1.594 RESID 12 (Y): CB 38.584 38.584 40.865 -2.281 RESID 12 (Y): H 8.274 8.274 8.218 0.056 RESID 13 (R): N 123.852 123.852 119.213 4.639 RESID 13 (R): HA 4.250 4.250 4.367 -0.117 RESID 13 (R): C 176.829 176.829 176.460 0.369 RESID 13 (R): CA 56.375 56.375 55.879 0.496 RESID 13 (R): CB 30.489 30.489 32.915 -2.426 RESID 13 (R): H 8.371 8.371 8.606 -0.235 RESID 14 (G): N 108.394 108.394 115.049 -6.655 RESID 14 (G): C 173.911 173.911 174.961 -1.050 RESID 14 (G): CA 45.167 45.167 46.250 -1.083 RESID 14 (G): H 7.646 7.646 8.750 -1.104 RESID 15 (R): N 121.238 121.238 124.546 -3.308 RESID 15 (R): HA 4.266 4.266 4.230 0.036 RESID 15 (R): C 177.053 177.053 176.766 0.287 RESID 15 (R): CA 56.286 56.286 53.944 2.342 RESID 15 (R): CB 30.578 30.578 28.031 2.547 RESID 15 (R): H 8.568 8.568 7.621 0.947 RESID 16 (G): N 110.085 110.085 108.623 1.462 RESID 16 (G): C 173.911 173.911 175.010 -1.099 RESID 16 (G): CA 45.523 45.523 45.316 0.207 RESID 16 (G): H 8.525 8.525 7.925 0.600 RESID 17 (V): N 119.300 119.300 115.204 4.096 RESID 17 (V): HA 4.049 4.049 3.977 0.072 RESID 17 (V): C 175.147 175.147 175.950 -0.803 RESID 17 (V): CA 61.890 61.890 63.155 -1.265 RESID 17 (V): CB 32.713 32.713 32.070 0.643 RESID 18 (A): N 128.131 128.131 128.756 -0.625 RESID 18 (A): HA 4.334 4.334 3.960 0.374 RESID 18 (A): C 177.082 177.082 176.654 0.428 RESID 18 (A): CA 52.016 52.016 51.597 0.419 RESID 18 (A): CB 19.014 19.014 19.127 -0.113 RESID 18 (A): H 8.367 8.367 8.271 0.096 RESID 19 (L): N 122.503 122.503 117.876 4.627 RESID 19 (L): HA 4.638 4.638 4.118 0.520 RESID 19 (L): C 177.058 177.058 176.103 0.955 RESID 19 (L): CA 54.596 54.596 55.346 -0.750 RESID 19 (L): CB 43.832 43.832 42.469 1.363 RESID 19 (L): H 8.160 8.160 7.558 0.602 RESID 20 (T): N 115.199 115.199 113.541 1.658 RESID 20 (T): HA 4.524 4.524 4.299 0.225 RESID 20 (T): C 177.950 177.950 175.244 2.706 RESID 20 (T): CA 61.001 61.001 62.413 -1.412 RESID 20 (T): CB 70.697 70.697 69.906 0.791 RESID 21 (D): N 121.413 121.413 122.634 -1.221 RESID 21 (D): HA 4.516 4.516 4.392 0.124 RESID 21 (D): C 178.378 178.378 178.184 0.194 RESID 21 (D): CA 57.798 57.798 58.308 -0.510 RESID 21 (D): CB 39.918 39.918 41.197 -1.279 RESID 21 (D): H 8.962 8.962 8.769 0.193 RESID 22 (D): N 117.981 117.981 119.356 -1.375 RESID 22 (D): HA 4.556 4.556 4.542 0.014 RESID 22 (D): C 178.869 178.869 178.374 0.495 RESID 22 (D): CA 57.709 57.709 57.274 0.435 RESID 22 (D): CB 40.274 40.274 41.197 -0.923 RESID 22 (D): H 8.467 8.467 8.597 -0.130 RESID 23 (E): N 120.900 120.900 120.066 0.834 RESID 23 (E): HA 4.178 4.178 4.321 -0.143 RESID 23 (E): C 178.452 178.452 178.829 -0.377 RESID 23 (E): CA 59.667 59.667 59.692 -0.025 RESID 23 (E): CB 30.688 30.688 29.402 1.286 RESID 23 (E): H 7.933 7.933 8.720 -0.787 RESID 24 (Y): N 119.764 119.764 119.950 -0.186 RESID 24 (Y): HA 4.323 4.323 4.014 0.309 RESID 24 (Y): C 177.589 177.589 177.494 0.095 RESID 24 (Y): CA 62.498 62.498 61.749 0.749 RESID 24 (Y): CB 38.479 38.479 38.639 -0.160 RESID 24 (Y): H 8.539 8.539 7.710 0.829 RESID 25 (D): N 119.296 119.296 118.372 0.924 RESID 25 (D): HA 4.476 4.476 4.414 0.062 RESID 25 (D): C 179.078 179.078 179.001 0.077 RESID 25 (D): CA 57.532 57.532 57.876 -0.344 RESID 25 (D): CB 40.181 40.181 40.682 -0.501 RESID 25 (D): H 8.369 8.369 8.006 0.363 RESID 26 (E): N 121.770 121.770 120.084 1.686 RESID 26 (E): HA 4.205 4.205 4.380 -0.175 RESID 26 (E): C 177.514 177.514 178.518 -1.004 RESID 26 (E): CA 59.400 59.400 58.273 1.127 RESID 26 (E): CB 30.777 30.777 29.577 1.200 RESID 26 (E): H 8.356 8.356 8.559 -0.203 RESID 27 (W): N 122.248 122.248 121.852 0.396 RESID 27 (W): HA 4.178 4.178 4.131 0.047 RESID 27 (W): C 177.873 177.873 177.219 0.654 RESID 27 (W): CA 59.885 59.885 60.748 -0.863 RESID 27 (W): CB 30.578 30.578 28.424 2.154 RESID 27 (W): H 8.314 8.314 8.125 0.189 RESID 28 (R): N 117.274 117.274 117.244 0.030 RESID 28 (R): HA 3.070 3.070 3.150 -0.080 RESID 28 (R): C 179.775 179.775 178.598 1.177 RESID 28 (R): CA 58.421 58.421 59.308 -0.887 RESID 28 (R): CB 29.734 29.734 29.391 0.343 RESID 28 (R): H 7.974 7.974 7.202 0.772 RESID 29 (E): N 121.770 121.770 119.429 2.341 RESID 29 (E): HA 4.049 4.049 4.171 -0.122 RESID 29 (E): C 178.720 178.720 177.825 0.895 RESID 29 (E): CA 58.955 58.955 58.356 0.599 RESID 29 (E): CB 29.511 29.511 29.244 0.267 RESID 29 (E): H 8.591 8.591 7.748 0.843 RESID 30 (H): N 121.863 121.863 120.266 1.597 RESID 30 (H): HA 3.135 3.135 4.700 -1.565 RESID 30 (H): C 176.308 176.308 177.647 -1.339 RESID 30 (H): CA 60.253 60.253 59.402 0.851 RESID 30 (H): CB 27.869 27.869 30.442 -2.573 RESID 30 (H): H 8.723 8.723 8.613 0.110 RESID 31 (N): N 117.257 117.257 117.630 -0.373 RESID 31 (N): HA 4.056 4.056 4.136 -0.080 RESID 31 (N): C 178.035 178.035 176.932 1.103 RESID 31 (N): CA 55.179 55.179 56.306 -1.127 RESID 31 (N): CB 36.823 36.823 38.369 -1.546 RESID 31 (N): H 7.405 7.405 8.296 -0.891 RESID 32 (A): N 120.650 120.650 121.824 -1.174 RESID 32 (A): HA 4.065 4.065 4.001 0.064 RESID 32 (A): C 180.463 180.463 180.356 0.107 RESID 32 (A): CA 54.685 54.685 54.813 -0.128 RESID 32 (A): CB 18.213 18.213 18.446 -0.233 RESID 32 (A): H 7.905 7.905 7.304 0.601 RESID 33 (S): N 112.890 112.890 114.732 -1.842 RESID 33 (S): HA 4.205 4.205 4.313 -0.108 RESID 33 (S): CA 61.074 61.074 61.042 0.032 RESID 33 (S): CB 63.834 63.834 63.610 0.224 RESID 33 (S): H 8.569 8.569 8.821 -0.252 RESID 34 (R): HA 4.161 4.161 4.238 -0.077 RESID 34 (R): C 174.641 174.641 175.476 -0.835 RESID 34 (R): CA 56.019 56.019 54.467 1.552 RESID 35 (K): N 117.509 117.509 115.732 1.777 RESID 35 (K): HA 3.888 3.888 3.907 -0.019 RESID 35 (K): C 175.501 175.501 176.235 -0.734 RESID 35 (K): CA 57.087 57.087 57.119 -0.032 RESID 35 (K): CB 28.710 28.710 29.822 -1.111 RESID 35 (K): H 7.492 7.492 7.760 -0.268 RESID 36 (L): N 118.727 118.727 115.601 3.126 RESID 36 (L): HA 4.595 4.595 4.563 0.032 RESID 36 (L): C 175.281 175.281 176.108 -0.827 RESID 36 (L): CA 52.791 52.791 52.686 0.105 RESID 36 (L): CB 46.374 46.374 43.502 2.872 RESID 36 (L): H 8.165 8.165 7.162 1.003 RESID 37 (D): N 121.035 121.035 117.737 3.298 RESID 37 (D): HA 4.740 4.740 4.658 0.082 RESID 37 (D): C 175.921 175.921 176.088 -0.167 RESID 37 (D): CA 52.791 52.791 52.968 -0.177 RESID 37 (D): CB 41.300 41.300 41.490 -0.190 RESID 37 (D): H 8.403 8.403 8.218 0.185 RESID 38 (L): N 119.070 119.070 118.214 0.856 RESID 38 (L): HA 4.661 4.661 4.467 0.194 RESID 38 (L): C 180.209 180.209 176.783 3.426 RESID 38 (L): CA 55.308 55.308 55.300 0.008 RESID 38 (L): CB 43.210 43.210 42.684 0.526 RESID 38 (L): H 7.515 7.515 7.487 0.028 RESID 39 (S): N 122.093 122.093 117.771 4.322 RESID 39 (S): HA 4.663 4.663 4.910 -0.247 RESID 39 (S): C 174.730 174.730 175.328 -0.598 RESID 39 (S): CA 57.343 57.343 57.683 -0.340 RESID 39 (S): CB 64.879 64.879 64.637 0.242 RESID 39 (S): H 9.706 9.706 8.293 1.413 RESID 40 (V): N 122.917 122.917 123.101 -0.184 RESID 40 (V): HA 2.668 2.668 2.318 0.350 RESID 40 (V): C 177.187 177.187 177.239 -0.052 RESID 40 (V): CA 66.372 66.372 65.343 1.029 RESID 40 (V): CB 30.853 30.853 30.762 0.090 RESID 41 (E): N 118.661 118.661 119.805 -1.144 RESID 41 (E): HA 3.815 3.815 3.783 0.032 RESID 41 (E): C 179.108 179.108 178.129 0.979 RESID 41 (E): CA 60.734 60.734 60.629 0.105 RESID 41 (E): CB 28.888 28.888 28.835 0.053 RESID 41 (E): H 8.725 8.725 8.719 0.006 RESID 42 (D): N 120.291 120.291 118.334 1.957 RESID 42 (D): HA 4.424 4.424 4.314 0.110 RESID 42 (D): C 179.703 179.703 178.335 1.368 RESID 42 (D): CA 57.443 57.443 57.950 -0.507 RESID 42 (D): CB 40.007 40.007 40.280 -0.273 RESID 42 (D): H 7.979 7.979 8.523 -0.544 RESID 43 (F): N 123.091 123.091 120.596 2.495 RESID 43 (F): HA 4.010 4.010 4.071 -0.061 RESID 43 (F): C 175.459 175.459 176.294 -0.835 RESID 43 (F): CA 61.148 61.148 60.853 0.295 RESID 43 (F): CB 39.733 39.733 39.126 0.607 RESID 43 (F): H 8.656 8.656 7.221 1.435 RESID 44 (L): N 119.965 119.965 118.617 1.348 RESID 44 (L): HA 3.430 3.430 3.606 -0.176 RESID 44 (L): C 180.537 180.537 178.904 1.633 RESID 44 (L): CA 57.716 57.716 57.728 -0.013 RESID 44 (L): CB 41.225 41.225 40.686 0.539 RESID 44 (L): H 8.702 8.702 8.621 0.081 RESID 45 (M): N 118.100 118.100 118.236 -0.136 RESID 45 (M): HA 4.117 4.117 3.932 0.185 RESID 45 (M): C 178.274 178.274 178.683 -0.409 RESID 45 (M): CA 58.421 58.421 59.251 -0.830 RESID 45 (M): CB 32.268 32.268 32.593 -0.325 RESID 45 (M): H 7.829 7.829 7.933 -0.104 RESID 46 (L): N 123.359 123.359 118.578 4.781 RESID 46 (L): HA 3.842 3.842 3.681 0.161 RESID 46 (L): C 176.531 176.531 178.875 -2.344 RESID 46 (L): CA 57.618 57.618 57.493 0.125 RESID 46 (L): CB 41.793 41.793 40.400 1.393 RESID 46 (L): H 7.659 7.659 7.666 -0.007 RESID 47 (R): N 118.271 118.271 116.161 2.110 RESID 47 (R): HA 2.751 2.751 3.759 -1.008 RESID 47 (R): C 178.363 178.363 178.120 0.243 RESID 47 (R): CA 58.004 58.004 58.557 -0.553 RESID 47 (R): CB 30.107 30.107 28.796 1.311 RESID 47 (R): H 7.955 7.955 7.710 0.245 RESID 48 (H): N 117.915 117.915 120.406 -2.491 RESID 48 (H): HA 4.225 4.225 4.050 0.175 RESID 48 (H): C 177.097 177.097 177.449 -0.352 RESID 48 (H): CA 59.311 59.311 59.185 0.126 RESID 48 (H): CB 30.578 30.578 29.903 0.675 RESID 48 (H): H 7.609 7.609 8.020 -0.411 RESID 49 (R): N 116.831 116.831 118.121 -1.290 RESID 49 (R): HA 3.978 3.978 3.886 0.092 RESID 49 (R): C 179.242 179.242 178.733 0.509 RESID 49 (R): CA 59.059 59.059 59.539 -0.480 RESID 49 (R): CB 28.690 28.690 29.951 -1.262 RESID 49 (R): H 7.980 7.980 8.686 -0.706 RESID 50 (A): N 122.916 122.916 122.527 0.389 RESID 50 (A): HA 3.980 3.980 4.169 -0.189 RESID 50 (A): C 181.207 181.207 179.201 2.006 RESID 50 (A): CA 55.041 55.041 54.762 0.279 RESID 50 (A): CB 19.192 19.192 18.473 0.719 RESID 50 (A): H 8.734 8.734 7.878 0.856 RESID 51 (A): N 122.005 122.005 119.998 2.007 RESID 51 (A): HA 4.113 4.113 4.124 -0.011 RESID 51 (A): C 179.033 179.033 179.329 -0.296 RESID 51 (A): CA 54.582 54.582 54.364 0.218 RESID 51 (A): CB 18.019 18.019 19.054 -1.035 RESID 51 (A): H 7.861 7.861 7.916 -0.055 RESID 52 (L): N 117.205 117.205 117.210 -0.005 RESID 52 (L): HA 4.258 4.258 4.195 0.063 RESID 52 (L): C 177.842 177.842 178.421 -0.579 RESID 52 (L): CA 54.623 54.623 56.295 -1.672 RESID 52 (L): CB 41.609 41.609 42.631 -1.022 RESID 52 (L): H 7.277 7.277 8.285 -1.008 RESID 53 (G): N 105.824 105.824 103.288 2.536 RESID 53 (G): C 174.745 174.745 172.997 1.748 RESID 53 (G): CA 45.523 45.523 45.132 0.391 RESID 53 (G): H 7.616 7.616 7.719 -0.103 RESID 54 (A): N 122.086 122.086 123.092 -1.006 RESID 54 (A): HA 4.227 4.227 4.713 -0.486 RESID 54 (A): C 178.035 178.035 175.180 2.855 RESID 54 (A): CA 53.440 53.440 51.488 1.952 RESID 54 (A): CB 19.725 19.725 21.656 -1.931 RESID 54 (A): H 7.637 7.637 8.064 -0.427 RESID 55 (D): N 118.303 118.303 120.983 -2.680 RESID 55 (D): HA 4.746 4.746 4.759 -0.013 RESID 55 (D): C 176.129 176.129 175.090 1.039 RESID 55 (D): CA 52.995 52.995 53.310 -0.315 RESID 55 (D): CB 41.342 41.342 41.975 -0.633 RESID 55 (D): H 8.540 8.540 8.512 0.028 RESID 56 (D): N 116.381 116.381 121.093 -4.712 RESID 56 (D): HA 4.613 4.613 4.588 0.025 RESID 56 (D): C 175.638 175.638 177.675 -2.037 RESID 56 (D): CA 53.529 53.529 54.321 -0.792 RESID 56 (D): CB 42.053 42.053 42.211 -0.158 RESID 56 (D): H 7.469 7.469 8.093 -0.624 RESID 57 (N): N 118.913 118.913 124.770 -5.857 RESID 57 (N): HA 4.331 4.331 4.339 -0.008 RESID 57 (N): C 176.963 176.963 176.784 0.179 RESID 57 (N): CA 57.354 57.354 56.242 1.112 RESID 57 (N): CB 39.296 39.296 38.177 1.119 RESID 57 (N): H 9.033 9.033 8.858 0.175 RESID 58 (D): N 117.610 117.610 120.471 -2.861 RESID 58 (D): HA 4.485 4.485 4.409 0.076 RESID 58 (D): C 178.944 178.944 178.148 0.796 RESID 58 (D): CA 57.621 57.621 56.864 0.757 RESID 58 (D): CB 40.007 40.007 39.587 0.419 RESID 58 (D): H 8.519 8.519 8.045 0.474 RESID 59 (A): N 126.800 126.800 121.818 4.982 RESID 59 (A): HA 3.978 3.978 4.111 -0.133 RESID 59 (A): C 178.974 178.974 179.391 -0.417 RESID 59 (A): CA 55.752 55.752 54.990 0.762 RESID 59 (A): CB 19.103 19.103 18.611 0.492 RESID 59 (A): H 8.067 8.067 7.763 0.304 RESID 60 (V): N 119.673 119.673 116.398 3.275 RESID 60 (V): HA 3.589 3.589 3.841 -0.252 RESID 60 (V): C 179.934 179.934 177.320 2.614 RESID 60 (V): CA 66.745 66.745 65.932 0.813 RESID 60 (V): CB 32.121 32.121 30.924 1.196 RESID 61 (K): N 119.673 119.673 120.848 -1.175 RESID 61 (K): HA 4.202 4.202 4.311 -0.109 RESID 61 (K): C 180.135 180.135 179.476 0.659 RESID 61 (K): CA 59.437 59.437 59.170 0.267 RESID 61 (K): CB 32.357 32.357 32.082 0.275 RESID 61 (K): H 8.383 8.383 8.630 -0.247 RESID 62 (F): N 122.324 122.324 122.497 -0.173 RESID 62 (F): HA 4.334 4.334 4.422 -0.088 RESID 62 (F): C 177.038 177.038 176.806 0.232 RESID 62 (F): CA 62.691 62.691 61.172 1.519 RESID 62 (F): CB 39.207 39.207 39.411 -0.204 RESID 62 (F): H 8.510 8.510 8.072 0.438 RESID 63 (R): N 119.741 119.741 120.377 -0.636 RESID 63 (R): HA 4.074 4.074 3.857 0.217 RESID 63 (R): C 178.586 178.586 178.590 -0.004 RESID 63 (R): CA 61.179 61.179 59.745 1.434 RESID 63 (R): CB 30.756 30.756 29.892 0.864 RESID 63 (R): H 8.724 8.724 8.915 -0.191 RESID 64 (S): N 113.962 113.962 114.857 -0.895 RESID 64 (S): HA 4.324 4.324 4.174 0.150 RESID 64 (S): C 177.297 177.297 176.226 1.071 RESID 64 (S): CA 61.550 61.550 61.269 0.281 RESID 64 (S): CB 62.316 62.316 62.437 -0.121 RESID 64 (S): H 8.224 8.224 8.345 -0.121 RESID 65 (W): N 123.490 123.490 123.989 -0.499 RESID 65 (W): HA 4.153 4.153 4.524 -0.371 RESID 65 (W): C 178.318 178.318 178.493 -0.175 RESID 65 (W): CA 61.712 61.712 59.681 2.031 RESID 65 (W): CB 27.287 27.287 29.508 -2.221 RESID 65 (W): H 8.054 8.054 7.666 0.388 RESID 66 (W): N 122.351 122.351 121.581 0.770 RESID 66 (W): HA 3.088 3.088 2.982 0.106 RESID 66 (W): C 178.959 178.959 176.602 2.357 RESID 66 (W): CA 60.253 60.253 59.386 0.867 RESID 66 (W): CB 29.510 29.510 29.130 0.380 RESID 66 (W): H 9.333 9.333 8.737 0.596 RESID 67 (N): N 115.529 115.529 114.970 0.559 RESID 67 (N): HA 4.376 4.376 4.412 -0.036 RESID 67 (N): C 176.591 176.591 175.486 1.105 RESID 67 (N): CA 55.308 55.308 55.168 0.140 RESID 67 (N): CB 38.495 38.495 38.148 0.347 RESID 67 (N): H 8.586 8.586 8.221 0.365 RESID 68 (S): N 114.677 114.677 113.085 1.592 RESID 68 (S): HA 4.332 4.332 4.438 -0.106 RESID 68 (S): C 174.581 174.581 174.606 -0.025 RESID 68 (S): CA 59.578 59.578 59.138 0.440 RESID 68 (S): CB 63.670 63.670 63.870 -0.200 RESID 68 (S): H 7.600 7.600 7.609 -0.009 RESID 69 (R): N 121.618 121.618 118.973 2.645 RESID 69 (R): HA 3.879 3.879 4.444 -0.565 RESID 69 (R): C 176.963 176.963 177.450 -0.487 RESID 69 (R): CA 57.087 57.087 56.960 0.127 RESID 69 (R): CB 29.955 29.955 30.958 -1.003 RESID 69 (R): H 6.992 6.992 7.184 -0.192 RESID 70 (T): N 114.140 114.140 113.927 0.213 RESID 70 (T): HA 4.030 4.030 4.064 -0.034 RESID 70 (T): C 174.506 174.506 174.910 -0.404 RESID 70 (T): CA 62.513 62.513 62.748 -0.235 RESID 70 (T): CB 69.378 69.378 69.353 0.025 RESID 71 (K): N 123.490 123.490 115.582 7.908 RESID 71 (K): HA 4.187 4.187 3.873 0.314 RESID 71 (K): C 176.531 176.531 175.649 0.882 RESID 71 (K): CA 56.286 56.286 57.285 -0.999 RESID 71 (K): CB 32.624 32.624 31.207 1.417 RESID 71 (K): H 8.051 8.051 7.682 0.369 RESID 72 (M): N 121.388 121.388 112.130 9.258 RESID 72 (M): HA 4.376 4.376 4.299 0.077 RESID 72 (M): C 176.115 176.115 175.701 0.414 RESID 72 (M): CA 55.397 55.397 57.370 -1.973 RESID 72 (M): CB 32.446 32.446 31.728 0.718 RESID 72 (M): H 8.305 8.305 7.346 0.959 RESID 73 (A): N 124.890 124.890 121.253 3.637 RESID 73 (A): HA 4.229 4.229 4.812 -0.583 RESID 73 (A): C 177.499 177.499 176.940 0.559 RESID 73 (A): CA 52.639 52.639 50.800 1.839 RESID 73 (A): CB 19.103 19.103 20.303 -1.200 RESID 73 (A): H 8.272 8.272 8.551 -0.279 RESID 74 (N): N 117.940 117.940 118.630 -0.690 RESID 74 (N): HA 4.630 4.630 4.367 0.263 RESID 74 (N): C 174.893 174.893 173.971 0.922 RESID 74 (N): CA 53.084 53.084 56.881 -3.797 RESID 74 (N): CB 39.118 39.118 37.648 1.470 RESID 74 (N): H 8.408 8.408 8.749 -0.341 RESID 75 (D): N 120.439 120.439 116.897 3.542 RESID 75 (D): HA 4.542 4.542 4.686 -0.144 RESID 75 (D): C 175.861 175.861 175.220 0.641 RESID 75 (D): CA 54.240 54.240 53.070 1.170 RESID 75 (D): CB 41.075 41.075 41.659 -0.584 RESID 75 (D): H 8.298 8.298 7.689 0.609 N HA C CA CB H RESID 12 (Y): 4.162 -0.462 1.927 1.594 -2.281 0.056 RESID 13 (R): 4.639 -0.117 0.369 0.496 -2.426 -0.235 RESID 14 (G): -6.655 ----- -1.050 -1.083 ----- -1.104 RESID 15 (R): -3.308 0.036 0.287 2.342 2.547 0.947 RESID 16 (G): 1.462 ----- -1.099 0.207 ----- 0.600 RESID 17 (V): 4.096 0.072 -0.803 -1.265 0.643 ----- RESID 18 (A): -0.625 0.374 0.428 0.419 -0.113 0.096 RESID 19 (L): 4.627 0.520 0.955 -0.750 1.363 0.602 RESID 20 (T): 1.658 0.225 2.706 -1.412 0.791 ----- RESID 21 (D): -1.221 0.124 0.194 -0.510 -1.279 0.193 RESID 22 (D): -1.375 0.014 0.495 0.435 -0.923 -0.130 RESID 23 (E): 0.834 -0.143 -0.377 -0.025 1.286 -0.787 RESID 24 (Y): -0.186 0.309 0.095 0.749 -0.160 0.829 RESID 25 (D): 0.924 0.062 0.077 -0.344 -0.501 0.363 RESID 26 (E): 1.686 -0.175 -1.004 1.127 1.200 -0.203 RESID 27 (W): 0.396 0.047 0.654 -0.863 2.154 0.189 RESID 28 (R): 0.030 -0.080 1.177 -0.887 0.343 0.772 RESID 29 (E): 2.341 -0.122 0.895 0.599 0.267 0.843 RESID 30 (H): 1.597 -1.565 -1.339 0.851 -2.573 0.110 RESID 31 (N): -0.373 -0.080 1.103 -1.127 -1.546 -0.891 RESID 32 (A): -1.174 0.064 0.107 -0.128 -0.233 0.601 RESID 33 (S): -1.842 -0.108 ----- 0.032 0.224 -0.252 RESID 34 (R): ----- -0.077 -0.835 1.552 ----- ----- RESID 35 (K): 1.777 -0.019 -0.734 -0.032 -1.111 -0.268 RESID 36 (L): 3.126 0.032 -0.827 0.105 2.872 1.003 RESID 37 (D): 3.298 0.082 -0.167 -0.177 -0.190 0.185 RESID 38 (L): 0.856 0.194 3.426 0.008 0.526 0.028 RESID 39 (S): 4.322 -0.247 -0.598 -0.340 0.242 1.413 RESID 40 (V): -0.184 0.350 -0.052 1.029 0.090 ----- RESID 41 (E): -1.144 0.032 0.979 0.105 0.053 0.006 RESID 42 (D): 1.957 0.110 1.368 -0.507 -0.273 -0.544 RESID 43 (F): 2.495 -0.061 -0.835 0.295 0.607 1.435 RESID 44 (L): 1.348 -0.176 1.633 -0.013 0.539 0.081 RESID 45 (M): -0.136 0.185 -0.409 -0.830 -0.325 -0.104 RESID 46 (L): 4.781 0.161 -2.344 0.125 1.393 -0.007 RESID 47 (R): 2.110 -1.008 0.243 -0.553 1.311 0.245 RESID 48 (H): -2.491 0.175 -0.352 0.126 0.675 -0.411 RESID 49 (R): -1.290 0.092 0.509 -0.480 -1.262 -0.706 RESID 50 (A): 0.389 -0.189 2.006 0.279 0.719 0.856 RESID 51 (A): 2.007 -0.011 -0.296 0.218 -1.035 -0.055 RESID 52 (L): -0.005 0.063 -0.579 -1.672 -1.022 -1.008 RESID 53 (G): 2.536 ----- 1.748 0.391 ----- -0.103 RESID 54 (A): -1.006 -0.486 2.855 1.952 -1.931 -0.427 RESID 55 (D): -2.680 -0.013 1.039 -0.315 -0.633 0.028 RESID 56 (D): -4.712 0.025 -2.037 -0.792 -0.158 -0.624 RESID 57 (N): -5.857 -0.008 0.179 1.112 1.119 0.175 RESID 58 (D): -2.861 0.076 0.796 0.757 0.419 0.474 RESID 59 (A): 4.982 -0.133 -0.417 0.762 0.492 0.304 RESID 60 (V): 3.275 -0.252 2.614 0.813 1.196 ----- RESID 61 (K): -1.175 -0.109 0.659 0.267 0.275 -0.247 RESID 62 (F): -0.173 -0.088 0.232 1.519 -0.204 0.438 RESID 63 (R): -0.636 0.217 -0.004 1.434 0.864 -0.191 RESID 64 (S): -0.895 0.150 1.071 0.281 -0.121 -0.121 RESID 65 (W): -0.499 -0.371 -0.175 2.031 -2.221 0.388 RESID 66 (W): 0.770 0.106 2.357 0.867 0.380 0.596 RESID 67 (N): 0.559 -0.036 1.105 0.140 0.347 0.365 RESID 68 (S): 1.592 -0.106 -0.025 0.440 -0.200 -0.009 RESID 69 (R): 2.645 -0.565 -0.487 0.127 -1.003 -0.192 RESID 70 (T): 0.213 -0.034 -0.404 -0.235 0.025 ----- RESID 71 (K): 7.908 0.314 0.882 -0.999 1.417 0.369 RESID 72 (M): 9.258 0.077 0.414 -1.973 0.718 0.959 RESID 73 (A): 3.637 -0.583 0.559 1.839 -1.200 -0.279 RESID 74 (N): -0.690 0.263 0.922 -3.797 1.470 -0.341 RESID 75 (D): 3.542 -0.144 0.641 1.170 -0.584 0.609 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 64 Average Difference: -0.874 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 68 Average Difference: 0.027 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 64 Average Difference: -0.378 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 65 Average Difference: -0.141 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 61 Average Difference: -0.036 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 58 Average Difference: -0.119 +/- 0.557 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.683 0.722 RESID 11 (T): HA 4.246 4.246 4.093 0.153 RESID 11 (T): C 174.586 174.586 172.349 2.237 RESID 11 (T): CA 62.246 62.246 61.166 1.080 RESID 11 (T): CB 69.310 69.310 70.628 -1.318 RESID 12 (Y): N 123.008 123.008 119.703 3.305 RESID 12 (Y): HA 4.395 4.395 5.046 -0.651 RESID 12 (Y): C 176.070 176.070 174.160 1.910 RESID 12 (Y): CA 58.510 58.510 56.975 1.535 RESID 12 (Y): CB 38.584 38.584 41.119 -2.535 RESID 12 (Y): H 8.274 8.274 8.006 0.268 RESID 13 (R): N 123.852 123.852 119.729 4.123 RESID 13 (R): HA 4.250 4.250 4.375 -0.125 RESID 13 (R): C 176.829 176.829 175.297 1.532 RESID 13 (R): CA 56.375 56.375 55.873 0.502 RESID 13 (R): CB 30.489 30.489 32.462 -1.973 RESID 13 (R): H 8.371 8.371 8.748 -0.377 RESID 14 (G): N 108.394 108.394 110.832 -2.438 RESID 14 (G): C 173.911 173.911 173.882 0.029 RESID 14 (G): CA 45.167 45.167 45.587 -0.421 RESID 14 (G): H 7.646 7.646 8.487 -0.841 RESID 15 (R): N 121.238 121.238 118.281 2.957 RESID 15 (R): HA 4.266 4.266 4.331 -0.065 RESID 15 (R): C 177.053 177.053 176.374 0.679 RESID 15 (R): CA 56.286 56.286 55.146 1.140 RESID 15 (R): CB 30.578 30.578 30.249 0.329 RESID 15 (R): H 8.568 8.568 8.130 0.438 RESID 16 (G): N 110.085 110.085 109.044 1.041 RESID 16 (G): C 173.911 173.911 174.596 -0.685 RESID 16 (G): CA 45.523 45.523 44.875 0.648 RESID 16 (G): H 8.525 8.525 8.077 0.448 RESID 17 (V): N 119.300 119.300 115.862 3.438 RESID 17 (V): HA 4.049 4.049 4.025 0.024 RESID 17 (V): C 175.147 175.147 176.666 -1.519 RESID 17 (V): CA 61.890 61.890 63.219 -1.329 RESID 17 (V): CB 32.713 32.713 32.060 0.653 RESID 18 (A): N 128.131 128.131 130.331 -2.200 RESID 18 (A): HA 4.334 4.334 3.937 0.397 RESID 18 (A): C 177.082 177.082 176.626 0.456 RESID 18 (A): CA 52.016 52.016 51.778 0.238 RESID 18 (A): CB 19.014 19.014 18.759 0.255 RESID 18 (A): H 8.367 8.367 8.358 0.009 RESID 19 (L): N 122.503 122.503 117.425 5.078 RESID 19 (L): HA 4.638 4.638 4.096 0.542 RESID 19 (L): C 177.058 177.058 176.343 0.715 RESID 19 (L): CA 54.596 54.596 55.851 -1.255 RESID 19 (L): CB 43.832 43.832 42.199 1.633 RESID 19 (L): H 8.160 8.160 7.673 0.487 RESID 20 (T): N 115.199 115.199 114.844 0.355 RESID 20 (T): HA 4.524 4.524 4.248 0.276 RESID 20 (T): C 177.950 177.950 175.636 2.314 RESID 20 (T): CA 61.001 61.001 61.984 -0.983 RESID 20 (T): CB 70.697 70.697 70.375 0.322 RESID 21 (D): N 121.413 121.413 122.577 -1.164 RESID 21 (D): HA 4.516 4.516 4.390 0.126 RESID 21 (D): C 178.378 178.378 177.915 0.463 RESID 21 (D): CA 57.798 57.798 58.646 -0.848 RESID 21 (D): CB 39.918 39.918 40.980 -1.062 RESID 21 (D): H 8.962 8.962 8.908 0.054 RESID 22 (D): N 117.981 117.981 120.223 -2.242 RESID 22 (D): HA 4.556 4.556 4.498 0.058 RESID 22 (D): C 178.869 178.869 178.370 0.499 RESID 22 (D): CA 57.709 57.709 57.817 -0.108 RESID 22 (D): CB 40.274 40.274 40.909 -0.635 RESID 22 (D): H 8.467 8.467 8.637 -0.170 RESID 23 (E): N 120.900 120.900 120.340 0.560 RESID 23 (E): HA 4.178 4.178 4.205 -0.027 RESID 23 (E): C 178.452 178.452 178.668 -0.216 RESID 23 (E): CA 59.667 59.667 59.191 0.476 RESID 23 (E): CB 30.688 30.688 29.745 0.943 RESID 23 (E): H 7.933 7.933 8.631 -0.698 RESID 24 (Y): N 119.764 119.764 120.402 -0.638 RESID 24 (Y): HA 4.323 4.323 3.889 0.434 RESID 24 (Y): C 177.589 177.589 177.386 0.203 RESID 24 (Y): CA 62.498 62.498 61.730 0.768 RESID 24 (Y): CB 38.479 38.479 38.561 -0.082 RESID 24 (Y): H 8.539 8.539 7.558 0.981 RESID 25 (D): N 119.296 119.296 118.202 1.094 RESID 25 (D): HA 4.476 4.476 4.412 0.064 RESID 25 (D): C 179.078 179.078 178.946 0.132 RESID 25 (D): CA 57.532 57.532 57.454 0.078 RESID 25 (D): CB 40.181 40.181 40.870 -0.689 RESID 25 (D): H 8.369 8.369 7.999 0.370 RESID 26 (E): N 121.770 121.770 119.097 2.673 RESID 26 (E): HA 4.205 4.205 4.287 -0.082 RESID 26 (E): C 177.514 177.514 178.814 -1.300 RESID 26 (E): CA 59.400 59.400 58.598 0.802 RESID 26 (E): CB 30.777 30.777 29.475 1.302 RESID 26 (E): H 8.356 8.356 8.629 -0.273 RESID 27 (W): N 122.248 122.248 122.046 0.202 RESID 27 (W): HA 4.178 4.178 4.343 -0.165 RESID 27 (W): C 177.873 177.873 177.387 0.486 RESID 27 (W): CA 59.885 59.885 60.946 -1.061 RESID 27 (W): CB 30.578 30.578 28.504 2.074 RESID 27 (W): H 8.314 8.314 8.138 0.176 RESID 28 (R): N 117.274 117.274 117.354 -0.080 RESID 28 (R): HA 3.070 3.070 3.114 -0.044 RESID 28 (R): C 179.775 179.775 178.434 1.341 RESID 28 (R): CA 58.421 58.421 59.394 -0.973 RESID 28 (R): CB 29.734 29.734 29.451 0.283 RESID 28 (R): H 7.974 7.974 7.326 0.648 RESID 29 (E): N 121.770 121.770 119.915 1.855 RESID 29 (E): HA 4.049 4.049 4.058 -0.009 RESID 29 (E): C 178.720 178.720 177.770 0.950 RESID 29 (E): CA 58.955 58.955 59.130 -0.175 RESID 29 (E): CB 29.511 29.511 29.821 -0.310 RESID 29 (E): H 8.591 8.591 7.627 0.964 RESID 30 (H): N 121.863 121.863 120.133 1.730 RESID 30 (H): HA 3.135 3.135 4.361 -1.226 RESID 30 (H): C 176.308 176.308 177.510 -1.202 RESID 30 (H): CA 60.253 60.253 59.157 1.096 RESID 30 (H): CB 27.869 27.869 30.159 -2.290 RESID 30 (H): H 8.723 8.723 8.664 0.059 RESID 31 (N): N 117.257 117.257 117.530 -0.273 RESID 31 (N): HA 4.056 4.056 4.102 -0.046 RESID 31 (N): C 178.035 178.035 176.913 1.122 RESID 31 (N): CA 55.179 55.179 56.379 -1.200 RESID 31 (N): CB 36.823 36.823 38.303 -1.480 RESID 31 (N): H 7.405 7.405 8.054 -0.649 RESID 32 (A): N 120.650 120.650 122.490 -1.840 RESID 32 (A): HA 4.065 4.065 3.930 0.135 RESID 32 (A): C 180.463 180.463 179.974 0.489 RESID 32 (A): CA 54.685 54.685 54.984 -0.299 RESID 32 (A): CB 18.213 18.213 18.373 -0.160 RESID 32 (A): H 7.905 7.905 7.283 0.622 RESID 33 (S): N 112.890 112.890 114.602 -1.712 RESID 33 (S): HA 4.205 4.205 4.317 -0.112 RESID 33 (S): CA 61.074 61.074 60.959 0.115 RESID 33 (S): CB 63.834 63.834 63.690 0.144 RESID 33 (S): H 8.569 8.569 8.620 -0.051 RESID 34 (R): HA 4.161 4.161 4.127 0.034 RESID 34 (R): C 174.641 174.641 175.543 -0.902 RESID 34 (R): CA 56.019 56.019 54.132 1.887 RESID 35 (K): N 117.509 117.509 118.445 -0.936 RESID 35 (K): HA 3.888 3.888 3.845 0.043 RESID 35 (K): C 175.501 175.501 175.295 0.206 RESID 35 (K): CA 57.087 57.087 56.943 0.144 RESID 35 (K): CB 28.710 28.710 30.198 -1.488 RESID 35 (K): H 7.492 7.492 7.568 -0.076 RESID 36 (L): N 118.727 118.727 116.693 2.034 RESID 36 (L): HA 4.595 4.595 4.702 -0.107 RESID 36 (L): C 175.281 175.281 175.419 -0.138 RESID 36 (L): CA 52.791 52.791 53.220 -0.429 RESID 36 (L): CB 46.374 46.374 43.792 2.582 RESID 36 (L): H 8.165 8.165 7.678 0.487 RESID 37 (D): N 121.035 121.035 118.447 2.588 RESID 37 (D): HA 4.740 4.740 4.750 -0.010 RESID 37 (D): C 175.921 175.921 175.831 0.090 RESID 37 (D): CA 52.791 52.791 53.208 -0.417 RESID 37 (D): CB 41.300 41.300 41.025 0.275 RESID 37 (D): H 8.403 8.403 8.289 0.114 RESID 38 (L): N 119.070 119.070 117.552 1.518 RESID 38 (L): HA 4.661 4.661 4.477 0.184 RESID 38 (L): C 180.209 180.209 176.621 3.588 RESID 38 (L): CA 55.308 55.308 55.167 0.141 RESID 38 (L): CB 43.210 43.210 42.832 0.378 RESID 38 (L): H 7.515 7.515 7.533 -0.018 RESID 39 (S): N 122.093 122.093 117.059 5.034 RESID 39 (S): HA 4.663 4.663 4.892 -0.229 RESID 39 (S): C 174.730 174.730 175.270 -0.540 RESID 39 (S): CA 57.343 57.343 57.398 -0.055 RESID 39 (S): CB 64.879 64.879 64.154 0.725 RESID 39 (S): H 9.706 9.706 8.275 1.431 RESID 40 (V): N 122.917 122.917 123.156 -0.239 RESID 40 (V): HA 2.668 2.668 2.142 0.526 RESID 40 (V): C 177.187 177.187 176.921 0.266 RESID 40 (V): CA 66.372 66.372 65.332 1.040 RESID 40 (V): CB 30.853 30.853 31.219 -0.366 RESID 41 (E): N 118.661 118.661 118.524 0.137 RESID 41 (E): HA 3.815 3.815 3.769 0.046 RESID 41 (E): C 179.108 179.108 177.994 1.114 RESID 41 (E): CA 60.734 60.734 60.580 0.155 RESID 41 (E): CB 28.888 28.888 28.317 0.571 RESID 41 (E): H 8.725 8.725 8.385 0.340 RESID 42 (D): N 120.291 120.291 118.777 1.514 RESID 42 (D): HA 4.424 4.424 4.320 0.104 RESID 42 (D): C 179.703 179.703 178.288 1.415 RESID 42 (D): CA 57.443 57.443 57.410 0.033 RESID 42 (D): CB 40.007 40.007 40.276 -0.269 RESID 42 (D): H 7.979 7.979 8.249 -0.270 RESID 43 (F): N 123.091 123.091 121.574 1.517 RESID 43 (F): HA 4.010 4.010 4.058 -0.048 RESID 43 (F): C 175.459 175.459 176.594 -1.135 RESID 43 (F): CA 61.148 61.148 61.192 -0.044 RESID 43 (F): CB 39.733 39.733 39.126 0.607 RESID 43 (F): H 8.656 8.656 7.583 1.073 RESID 44 (L): N 119.965 119.965 118.459 1.506 RESID 44 (L): HA 3.430 3.430 3.810 -0.380 RESID 44 (L): C 180.537 180.537 179.151 1.386 RESID 44 (L): CA 57.716 57.716 57.549 0.167 RESID 44 (L): CB 41.225 41.225 40.883 0.342 RESID 44 (L): H 8.702 8.702 8.607 0.095 RESID 45 (M): N 118.100 118.100 118.667 -0.567 RESID 45 (M): HA 4.117 4.117 4.009 0.108 RESID 45 (M): C 178.274 178.274 178.650 -0.376 RESID 45 (M): CA 58.421 58.421 59.266 -0.845 RESID 45 (M): CB 32.268 32.268 32.665 -0.397 RESID 45 (M): H 7.829 7.829 7.911 -0.082 RESID 46 (L): N 123.359 123.359 119.057 4.302 RESID 46 (L): HA 3.842 3.842 3.687 0.155 RESID 46 (L): C 176.531 176.531 178.885 -2.354 RESID 46 (L): CA 57.618 57.618 57.564 0.054 RESID 46 (L): CB 41.793 41.793 40.475 1.318 RESID 46 (L): H 7.659 7.659 7.576 0.083 RESID 47 (R): N 118.271 118.271 117.806 0.465 RESID 47 (R): HA 2.751 2.751 3.737 -0.986 RESID 47 (R): C 178.363 178.363 177.854 0.509 RESID 47 (R): CA 58.004 58.004 59.252 -1.248 RESID 47 (R): CB 30.107 30.107 29.666 0.441 RESID 47 (R): H 7.955 7.955 7.640 0.315 RESID 48 (H): N 117.915 117.915 119.251 -1.336 RESID 48 (H): HA 4.225 4.225 4.097 0.128 RESID 48 (H): C 177.097 177.097 177.851 -0.754 RESID 48 (H): CA 59.311 59.311 59.203 0.108 RESID 48 (H): CB 30.578 30.578 29.786 0.792 RESID 48 (H): H 7.609 7.609 7.956 -0.347 RESID 49 (R): N 116.831 116.831 117.881 -1.050 RESID 49 (R): HA 3.978 3.978 3.979 -0.001 RESID 49 (R): C 179.242 179.242 178.661 0.581 RESID 49 (R): CA 59.059 59.059 59.201 -0.142 RESID 49 (R): CB 28.690 28.690 30.027 -1.337 RESID 49 (R): H 7.980 7.980 8.475 -0.495 RESID 50 (A): N 122.916 122.916 123.181 -0.265 RESID 50 (A): HA 3.980 3.980 4.179 -0.199 RESID 50 (A): C 181.207 181.207 179.513 1.694 RESID 50 (A): CA 55.041 55.041 54.754 0.287 RESID 50 (A): CB 19.192 19.192 18.455 0.737 RESID 50 (A): H 8.734 8.734 7.652 1.082 RESID 51 (A): N 122.005 122.005 121.028 0.977 RESID 51 (A): HA 4.113 4.113 4.065 0.048 RESID 51 (A): C 179.033 179.033 179.549 -0.516 RESID 51 (A): CA 54.582 54.582 54.640 -0.058 RESID 51 (A): CB 18.019 18.019 18.929 -0.910 RESID 51 (A): H 7.861 7.861 8.152 -0.291 RESID 52 (L): N 117.205 117.205 117.022 0.183 RESID 52 (L): HA 4.258 4.258 4.285 -0.027 RESID 52 (L): C 177.842 177.842 178.141 -0.299 RESID 52 (L): CA 54.623 54.623 56.389 -1.766 RESID 52 (L): CB 41.609 41.609 42.538 -0.929 RESID 52 (L): H 7.277 7.277 8.744 -1.467 RESID 53 (G): N 105.824 105.824 103.279 2.545 RESID 53 (G): C 174.745 174.745 173.105 1.640 RESID 53 (G): CA 45.523 45.523 44.635 0.888 RESID 53 (G): H 7.616 7.616 7.714 -0.098 RESID 54 (A): N 122.086 122.086 122.953 -0.867 RESID 54 (A): HA 4.227 4.227 4.662 -0.435 RESID 54 (A): C 178.035 178.035 175.893 2.142 RESID 54 (A): CA 53.440 53.440 51.282 2.159 RESID 54 (A): CB 19.725 19.725 21.045 -1.320 RESID 54 (A): H 7.637 7.637 7.959 -0.322 RESID 55 (D): N 118.303 118.303 120.703 -2.400 RESID 55 (D): HA 4.746 4.746 4.708 0.038 RESID 55 (D): C 176.129 176.129 175.209 0.920 RESID 55 (D): CA 52.995 52.995 53.662 -0.667 RESID 55 (D): CB 41.342 41.342 42.148 -0.806 RESID 55 (D): H 8.540 8.540 8.511 0.029 RESID 56 (D): N 116.381 116.381 120.632 -4.251 RESID 56 (D): HA 4.613 4.613 4.547 0.066 RESID 56 (D): C 175.638 175.638 177.535 -1.897 RESID 56 (D): CA 53.529 53.529 54.467 -0.938 RESID 56 (D): CB 42.053 42.053 41.784 0.269 RESID 56 (D): H 7.469 7.469 8.008 -0.539 RESID 57 (N): N 118.913 118.913 125.196 -6.283 RESID 57 (N): HA 4.331 4.331 4.292 0.039 RESID 57 (N): C 176.963 176.963 176.631 0.332 RESID 57 (N): CA 57.354 57.354 56.408 0.945 RESID 57 (N): CB 39.296 39.296 37.995 1.301 RESID 57 (N): H 9.033 9.033 8.860 0.173 RESID 58 (D): N 117.610 117.610 121.976 -4.366 RESID 58 (D): HA 4.485 4.485 4.432 0.053 RESID 58 (D): C 178.944 178.944 178.162 0.782 RESID 58 (D): CA 57.621 57.621 57.314 0.307 RESID 58 (D): CB 40.007 40.007 40.477 -0.470 RESID 58 (D): H 8.519 8.519 8.039 0.480 RESID 59 (A): N 126.800 126.800 121.898 4.902 RESID 59 (A): HA 3.978 3.978 4.114 -0.136 RESID 59 (A): C 178.974 178.974 179.297 -0.323 RESID 59 (A): CA 55.752 55.752 55.218 0.534 RESID 59 (A): CB 19.103 19.103 18.554 0.549 RESID 59 (A): H 8.067 8.067 8.253 -0.186 RESID 60 (V): N 119.673 119.673 117.108 2.565 RESID 60 (V): HA 3.589 3.589 3.779 -0.190 RESID 60 (V): C 179.934 179.934 177.520 2.414 RESID 60 (V): CA 66.745 66.745 65.835 0.910 RESID 60 (V): CB 32.121 32.121 31.216 0.905 RESID 61 (K): N 119.673 119.673 121.478 -1.805 RESID 61 (K): HA 4.202 4.202 4.070 0.132 RESID 61 (K): C 180.135 180.135 178.899 1.236 RESID 61 (K): CA 59.437 59.437 59.514 -0.077 RESID 61 (K): CB 32.357 32.357 32.088 0.269 RESID 61 (K): H 8.383 8.383 8.493 -0.110 RESID 62 (F): N 122.324 122.324 122.408 -0.084 RESID 62 (F): HA 4.334 4.334 4.249 0.085 RESID 62 (F): C 177.038 177.038 177.000 0.038 RESID 62 (F): CA 62.691 62.691 61.552 1.139 RESID 62 (F): CB 39.207 39.207 39.282 -0.075 RESID 62 (F): H 8.510 8.510 8.168 0.342 RESID 63 (R): N 119.741 119.741 119.926 -0.185 RESID 63 (R): HA 4.074 4.074 3.905 0.169 RESID 63 (R): C 178.586 178.586 178.491 0.095 RESID 63 (R): CA 61.179 61.179 59.346 1.833 RESID 63 (R): CB 30.756 30.756 29.540 1.216 RESID 63 (R): H 8.724 8.724 8.849 -0.125 RESID 64 (S): N 113.962 113.962 115.391 -1.429 RESID 64 (S): HA 4.324 4.324 4.220 0.104 RESID 64 (S): C 177.297 177.297 176.413 0.884 RESID 64 (S): CA 61.550 61.550 62.133 -0.583 RESID 64 (S): CB 62.316 62.316 62.823 -0.507 RESID 64 (S): H 8.224 8.224 8.529 -0.305 RESID 65 (W): N 123.490 123.490 123.021 0.469 RESID 65 (W): HA 4.153 4.153 4.453 -0.300 RESID 65 (W): C 178.318 178.318 178.624 -0.306 RESID 65 (W): CA 61.712 61.712 60.522 1.190 RESID 65 (W): CB 27.287 27.287 29.535 -2.248 RESID 65 (W): H 8.054 8.054 8.276 -0.222 RESID 66 (W): N 122.351 122.351 120.408 1.943 RESID 66 (W): HA 3.088 3.088 3.169 -0.081 RESID 66 (W): C 178.959 178.959 176.418 2.541 RESID 66 (W): CA 60.253 60.253 58.795 1.458 RESID 66 (W): CB 29.510 29.510 29.486 0.024 RESID 66 (W): H 9.333 9.333 8.853 0.480 RESID 67 (N): N 115.529 115.529 115.731 -0.202 RESID 67 (N): HA 4.376 4.376 4.599 -0.223 RESID 67 (N): C 176.591 176.591 175.286 1.305 RESID 67 (N): CA 55.308 55.308 54.780 0.528 RESID 67 (N): CB 38.495 38.495 38.534 -0.039 RESID 67 (N): H 8.586 8.586 8.350 0.236 RESID 68 (S): N 114.677 114.677 114.054 0.623 RESID 68 (S): HA 4.332 4.332 4.383 -0.051 RESID 68 (S): C 174.581 174.581 174.406 0.175 RESID 68 (S): CA 59.578 59.578 60.097 -0.519 RESID 68 (S): CB 63.670 63.670 63.806 -0.136 RESID 68 (S): H 7.600 7.600 7.509 0.091 RESID 69 (R): N 121.618 121.618 119.198 2.420 RESID 69 (R): HA 3.879 3.879 4.381 -0.502 RESID 69 (R): C 176.963 176.963 177.220 -0.257 RESID 69 (R): CA 57.087 57.087 57.318 -0.231 RESID 69 (R): CB 29.955 29.955 30.666 -0.711 RESID 69 (R): H 6.992 6.992 7.025 -0.033 RESID 70 (T): N 114.140 114.140 114.476 -0.336 RESID 70 (T): HA 4.030 4.030 3.983 0.047 RESID 70 (T): C 174.506 174.506 174.618 -0.112 RESID 70 (T): CA 62.513 62.513 62.624 -0.111 RESID 70 (T): CB 69.378 69.378 69.072 0.306 RESID 71 (K): N 123.490 123.490 115.836 7.654 RESID 71 (K): HA 4.187 4.187 3.842 0.345 RESID 71 (K): C 176.531 176.531 175.460 1.071 RESID 71 (K): CA 56.286 56.286 56.599 -0.313 RESID 71 (K): CB 32.624 32.624 30.766 1.858 RESID 71 (K): H 8.051 8.051 7.893 0.158 RESID 72 (M): N 121.388 121.388 112.528 8.860 RESID 72 (M): HA 4.376 4.376 4.240 0.136 RESID 72 (M): C 176.115 176.115 175.473 0.642 RESID 72 (M): CA 55.397 55.397 57.238 -1.841 RESID 72 (M): CB 32.446 32.446 32.200 0.246 RESID 72 (M): H 8.305 8.305 7.169 1.136 RESID 73 (A): N 124.890 124.890 121.680 3.210 RESID 73 (A): HA 4.229 4.229 4.785 -0.556 RESID 73 (A): C 177.499 177.499 177.286 0.213 RESID 73 (A): CA 52.639 52.639 52.066 0.573 RESID 73 (A): CB 19.103 19.103 19.946 -0.843 RESID 73 (A): H 8.272 8.272 8.870 -0.598 RESID 74 (N): N 117.940 117.940 121.665 -3.725 RESID 74 (N): HA 4.630 4.630 4.343 0.287 RESID 74 (N): C 174.893 174.893 175.100 -0.207 RESID 74 (N): CA 53.084 53.084 56.527 -3.443 RESID 74 (N): CB 39.118 39.118 38.547 0.571 RESID 74 (N): H 8.408 8.408 9.028 -0.620 RESID 75 (D): N 120.439 120.439 114.111 6.328 RESID 75 (D): HA 4.542 4.542 4.740 -0.198 RESID 75 (D): C 175.861 175.861 174.600 1.261 RESID 75 (D): CA 54.240 54.240 53.197 1.043 RESID 75 (D): CB 41.075 41.075 39.714 1.361 RESID 75 (D): H 8.298 8.298 8.215 0.083 N HA C CA CB H RESID 12 (Y): 3.305 -0.651 1.910 1.535 -2.535 0.268 RESID 13 (R): 4.123 -0.125 1.532 0.502 -1.973 -0.377 RESID 14 (G): -2.438 ----- 0.029 -0.421 ----- -0.841 RESID 15 (R): 2.957 -0.065 0.679 1.140 0.329 0.438 RESID 16 (G): 1.041 ----- -0.685 0.648 ----- 0.448 RESID 17 (V): 3.438 0.024 -1.519 -1.329 0.653 ----- RESID 18 (A): -2.200 0.397 0.456 0.238 0.255 0.009 RESID 19 (L): 5.078 0.542 0.715 -1.255 1.633 0.487 RESID 20 (T): 0.355 0.276 2.314 -0.983 0.322 ----- RESID 21 (D): -1.164 0.126 0.463 -0.848 -1.062 0.054 RESID 22 (D): -2.242 0.058 0.499 -0.108 -0.635 -0.170 RESID 23 (E): 0.560 -0.027 -0.216 0.476 0.943 -0.698 RESID 24 (Y): -0.638 0.434 0.203 0.768 -0.082 0.981 RESID 25 (D): 1.094 0.064 0.132 0.078 -0.689 0.370 RESID 26 (E): 2.673 -0.082 -1.300 0.802 1.302 -0.273 RESID 27 (W): 0.202 -0.165 0.486 -1.061 2.074 0.176 RESID 28 (R): -0.080 -0.044 1.341 -0.973 0.283 0.648 RESID 29 (E): 1.855 -0.009 0.950 -0.175 -0.310 0.964 RESID 30 (H): 1.730 -1.226 -1.202 1.096 -2.290 0.059 RESID 31 (N): -0.273 -0.046 1.122 -1.200 -1.480 -0.649 RESID 32 (A): -1.840 0.135 0.489 -0.299 -0.160 0.622 RESID 33 (S): -1.712 -0.112 ----- 0.115 0.144 -0.051 RESID 34 (R): ----- 0.034 -0.902 1.887 ----- ----- RESID 35 (K): -0.936 0.043 0.206 0.144 -1.488 -0.076 RESID 36 (L): 2.034 -0.107 -0.138 -0.429 2.582 0.487 RESID 37 (D): 2.588 -0.010 0.090 -0.417 0.275 0.114 RESID 38 (L): 1.518 0.184 3.588 0.141 0.378 -0.018 RESID 39 (S): 5.034 -0.229 -0.540 -0.055 0.725 1.431 RESID 40 (V): -0.239 0.526 0.266 1.040 -0.366 ----- RESID 41 (E): 0.137 0.046 1.114 0.155 0.571 0.340 RESID 42 (D): 1.514 0.104 1.415 0.033 -0.269 -0.270 RESID 43 (F): 1.517 -0.048 -1.135 -0.044 0.607 1.073 RESID 44 (L): 1.506 -0.380 1.386 0.167 0.342 0.095 RESID 45 (M): -0.567 0.108 -0.376 -0.845 -0.397 -0.082 RESID 46 (L): 4.302 0.155 -2.354 0.054 1.318 0.083 RESID 47 (R): 0.465 -0.986 0.509 -1.248 0.441 0.315 RESID 48 (H): -1.336 0.128 -0.754 0.108 0.792 -0.347 RESID 49 (R): -1.050 -0.001 0.581 -0.142 -1.337 -0.495 RESID 50 (A): -0.265 -0.199 1.694 0.287 0.737 1.082 RESID 51 (A): 0.977 0.048 -0.516 -0.058 -0.910 -0.291 RESID 52 (L): 0.183 -0.027 -0.299 -1.766 -0.929 -1.467 RESID 53 (G): 2.545 ----- 1.640 0.888 ----- -0.098 RESID 54 (A): -0.867 -0.435 2.142 2.159 -1.320 -0.322 RESID 55 (D): -2.400 0.038 0.920 -0.667 -0.806 0.029 RESID 56 (D): -4.251 0.066 -1.897 -0.938 0.269 -0.539 RESID 57 (N): -6.283 0.039 0.332 0.945 1.301 0.173 RESID 58 (D): -4.366 0.053 0.782 0.307 -0.470 0.480 RESID 59 (A): 4.902 -0.136 -0.323 0.534 0.549 -0.186 RESID 60 (V): 2.565 -0.190 2.414 0.910 0.905 ----- RESID 61 (K): -1.805 0.132 1.236 -0.077 0.269 -0.110 RESID 62 (F): -0.084 0.085 0.038 1.139 -0.075 0.342 RESID 63 (R): -0.185 0.169 0.095 1.833 1.216 -0.125 RESID 64 (S): -1.429 0.104 0.884 -0.583 -0.507 -0.305 RESID 65 (W): 0.469 -0.300 -0.306 1.190 -2.248 -0.222 RESID 66 (W): 1.943 -0.081 2.541 1.458 0.024 0.480 RESID 67 (N): -0.202 -0.223 1.305 0.528 -0.039 0.236 RESID 68 (S): 0.623 -0.051 0.175 -0.519 -0.136 0.091 RESID 69 (R): 2.420 -0.502 -0.257 -0.231 -0.711 -0.033 RESID 70 (T): -0.336 0.047 -0.112 -0.111 0.306 ----- RESID 71 (K): 7.654 0.345 1.071 -0.313 1.858 0.158 RESID 72 (M): 8.860 0.136 0.642 -1.841 0.246 1.136 RESID 73 (A): 3.210 -0.556 0.213 0.573 -0.843 -0.598 RESID 74 (N): -3.725 0.287 -0.207 -3.443 0.571 -0.620 RESID 75 (D): 6.328 -0.198 1.261 1.043 1.361 0.083 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 64 Average Difference: -0.774 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 68 Average Difference: 0.025 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 64 Average Difference: -0.454 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 65 Average Difference: -0.056 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 61 Average Difference: -0.003 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 58 Average Difference: -0.077 +/- 0.529 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.765 0.640 RESID 11 (T): HA 4.246 4.246 4.114 0.132 RESID 11 (T): C 174.586 174.586 172.779 1.807 RESID 11 (T): CA 62.246 62.246 60.691 1.556 RESID 11 (T): CB 69.310 69.310 70.820 -1.510 RESID 12 (Y): N 123.008 123.008 119.477 3.531 RESID 12 (Y): HA 4.395 4.395 5.002 -0.607 RESID 12 (Y): C 176.070 176.070 174.217 1.853 RESID 12 (Y): CA 58.510 58.510 56.871 1.639 RESID 12 (Y): CB 38.584 38.584 40.383 -1.799 RESID 12 (Y): H 8.274 8.274 7.907 0.367 RESID 13 (R): N 123.852 123.852 119.527 4.325 RESID 13 (R): HA 4.250 4.250 4.373 -0.123 RESID 13 (R): C 176.829 176.829 175.184 1.645 RESID 13 (R): CA 56.375 56.375 56.335 0.040 RESID 13 (R): CB 30.489 30.489 33.094 -2.606 RESID 13 (R): H 8.371 8.371 8.702 -0.331 RESID 14 (G): N 108.394 108.394 112.024 -3.630 RESID 14 (G): C 173.911 173.911 173.738 0.173 RESID 14 (G): CA 45.167 45.167 45.164 0.003 RESID 14 (G): H 7.646 7.646 8.557 -0.911 RESID 15 (R): N 121.238 121.238 118.391 2.847 RESID 15 (R): HA 4.266 4.266 4.279 -0.013 RESID 15 (R): C 177.053 177.053 176.384 0.669 RESID 15 (R): CA 56.286 56.286 55.580 0.706 RESID 15 (R): CB 30.578 30.578 30.187 0.391 RESID 15 (R): H 8.568 8.568 8.229 0.339 RESID 16 (G): N 110.085 110.085 109.313 0.772 RESID 16 (G): C 173.911 173.911 174.307 -0.396 RESID 16 (G): CA 45.523 45.523 45.221 0.302 RESID 16 (G): H 8.525 8.525 8.265 0.260 RESID 17 (V): N 119.300 119.300 113.562 5.738 RESID 17 (V): HA 4.049 4.049 3.964 0.085 RESID 17 (V): C 175.147 175.147 176.805 -1.658 RESID 17 (V): CA 61.890 61.890 62.928 -1.038 RESID 17 (V): CB 32.713 32.713 31.649 1.064 RESID 18 (A): N 128.131 128.131 130.377 -2.246 RESID 18 (A): HA 4.334 4.334 3.894 0.440 RESID 18 (A): C 177.082 177.082 177.131 -0.049 RESID 18 (A): CA 52.016 52.016 51.963 0.053 RESID 18 (A): CB 19.014 19.014 18.769 0.245 RESID 18 (A): H 8.367 8.367 8.486 -0.119 RESID 19 (L): N 122.503 122.503 116.724 5.779 RESID 19 (L): HA 4.638 4.638 4.037 0.601 RESID 19 (L): C 177.058 177.058 176.195 0.863 RESID 19 (L): CA 54.596 54.596 55.789 -1.193 RESID 19 (L): CB 43.832 43.832 41.700 2.132 RESID 19 (L): H 8.160 8.160 7.590 0.570 RESID 20 (T): N 115.199 115.199 113.903 1.296 RESID 20 (T): HA 4.524 4.524 4.293 0.231 RESID 20 (T): C 177.950 177.950 175.093 2.857 RESID 20 (T): CA 61.001 61.001 61.932 -0.931 RESID 20 (T): CB 70.697 70.697 69.890 0.807 RESID 21 (D): N 121.413 121.413 122.592 -1.179 RESID 21 (D): HA 4.516 4.516 4.345 0.171 RESID 21 (D): C 178.378 178.378 178.012 0.366 RESID 21 (D): CA 57.798 57.798 57.986 -0.188 RESID 21 (D): CB 39.918 39.918 41.279 -1.361 RESID 21 (D): H 8.962 8.962 8.794 0.168 RESID 22 (D): N 117.981 117.981 120.116 -2.135 RESID 22 (D): HA 4.556 4.556 4.469 0.087 RESID 22 (D): C 178.869 178.869 178.493 0.376 RESID 22 (D): CA 57.709 57.709 57.215 0.494 RESID 22 (D): CB 40.274 40.274 40.999 -0.725 RESID 22 (D): H 8.467 8.467 8.405 0.062 RESID 23 (E): N 120.900 120.900 120.248 0.652 RESID 23 (E): HA 4.178 4.178 4.278 -0.100 RESID 23 (E): C 178.452 178.452 178.759 -0.307 RESID 23 (E): CA 59.667 59.667 59.612 0.055 RESID 23 (E): CB 30.688 30.688 29.486 1.202 RESID 23 (E): H 7.933 7.933 8.719 -0.786 RESID 24 (Y): N 119.764 119.764 120.198 -0.434 RESID 24 (Y): HA 4.323 4.323 3.898 0.425 RESID 24 (Y): C 177.589 177.589 177.622 -0.033 RESID 24 (Y): CA 62.498 62.498 61.662 0.836 RESID 24 (Y): CB 38.479 38.479 38.443 0.036 RESID 24 (Y): H 8.539 8.539 7.707 0.832 RESID 25 (D): N 119.296 119.296 118.062 1.234 RESID 25 (D): HA 4.476 4.476 4.399 0.077 RESID 25 (D): C 179.078 179.078 178.893 0.185 RESID 25 (D): CA 57.532 57.532 57.670 -0.138 RESID 25 (D): CB 40.181 40.181 40.936 -0.755 RESID 25 (D): H 8.369 8.369 8.078 0.291 RESID 26 (E): N 121.770 121.770 119.088 2.682 RESID 26 (E): HA 4.205 4.205 4.246 -0.041 RESID 26 (E): C 177.514 177.514 178.722 -1.208 RESID 26 (E): CA 59.400 59.400 58.558 0.842 RESID 26 (E): CB 30.777 30.777 29.363 1.413 RESID 26 (E): H 8.356 8.356 8.437 -0.081 RESID 27 (W): N 122.248 122.248 121.855 0.393 RESID 27 (W): HA 4.178 4.178 4.053 0.125 RESID 27 (W): C 177.873 177.873 177.248 0.625 RESID 27 (W): CA 59.885 59.885 60.718 -0.833 RESID 27 (W): CB 30.578 30.578 28.202 2.376 RESID 27 (W): H 8.314 8.314 8.084 0.230 RESID 28 (R): N 117.274 117.274 118.297 -1.023 RESID 28 (R): HA 3.070 3.070 3.243 -0.173 RESID 28 (R): C 179.775 179.775 178.571 1.204 RESID 28 (R): CA 58.421 58.421 58.902 -0.481 RESID 28 (R): CB 29.734 29.734 29.409 0.325 RESID 28 (R): H 7.974 7.974 7.277 0.697 RESID 29 (E): N 121.770 121.770 119.560 2.210 RESID 29 (E): HA 4.049 4.049 4.088 -0.039 RESID 29 (E): C 178.720 178.720 178.226 0.494 RESID 29 (E): CA 58.955 58.955 59.037 -0.082 RESID 29 (E): CB 29.511 29.511 29.790 -0.279 RESID 29 (E): H 8.591 8.591 7.625 0.966 RESID 30 (H): N 121.863 121.863 119.416 2.447 RESID 30 (H): HA 3.135 3.135 4.299 -1.164 RESID 30 (H): C 176.308 176.308 177.622 -1.314 RESID 30 (H): CA 60.253 60.253 59.648 0.605 RESID 30 (H): CB 27.869 27.869 30.068 -2.199 RESID 30 (H): H 8.723 8.723 8.605 0.118 RESID 31 (N): N 117.257 117.257 117.977 -0.720 RESID 31 (N): HA 4.056 4.056 4.019 0.037 RESID 31 (N): C 178.035 178.035 177.075 0.960 RESID 31 (N): CA 55.179 55.179 56.865 -1.686 RESID 31 (N): CB 36.823 36.823 37.846 -1.024 RESID 31 (N): H 7.405 7.405 8.275 -0.870 RESID 32 (A): N 120.650 120.650 121.744 -1.094 RESID 32 (A): HA 4.065 4.065 3.969 0.096 RESID 32 (A): C 180.463 180.463 180.078 0.385 RESID 32 (A): CA 54.685 54.685 54.917 -0.232 RESID 32 (A): CB 18.213 18.213 18.327 -0.114 RESID 32 (A): H 7.905 7.905 7.242 0.663 RESID 33 (S): N 112.890 112.890 114.924 -2.034 RESID 33 (S): HA 4.205 4.205 4.291 -0.086 RESID 33 (S): CA 61.074 61.074 60.848 0.226 RESID 33 (S): CB 63.834 63.834 63.688 0.146 RESID 33 (S): H 8.569 8.569 8.697 -0.128 RESID 34 (R): HA 4.161 4.161 4.126 0.035 RESID 34 (R): C 174.641 174.641 175.720 -1.079 RESID 34 (R): CA 56.019 56.019 54.586 1.433 RESID 35 (K): N 117.509 117.509 116.327 1.182 RESID 35 (K): HA 3.888 3.888 3.972 -0.084 RESID 35 (K): C 175.501 175.501 175.740 -0.239 RESID 35 (K): CA 57.087 57.087 56.899 0.188 RESID 35 (K): CB 28.710 28.710 29.400 -0.690 RESID 35 (K): H 7.492 7.492 7.871 -0.379 RESID 36 (L): N 118.727 118.727 115.056 3.671 RESID 36 (L): HA 4.595 4.595 4.596 -0.001 RESID 36 (L): C 175.281 175.281 175.378 -0.097 RESID 36 (L): CA 52.791 52.791 52.504 0.287 RESID 36 (L): CB 46.374 46.374 44.042 2.332 RESID 36 (L): H 8.165 8.165 7.559 0.606 RESID 37 (D): N 121.035 121.035 120.376 0.659 RESID 37 (D): HA 4.740 4.740 4.737 0.003 RESID 37 (D): C 175.921 175.921 174.911 1.010 RESID 37 (D): CA 52.791 52.791 53.470 -0.679 RESID 37 (D): CB 41.300 41.300 41.681 -0.381 RESID 37 (D): H 8.403 8.403 8.140 0.263 RESID 38 (L): N 119.070 119.070 119.303 -0.233 RESID 38 (L): HA 4.661 4.661 4.907 -0.246 RESID 38 (L): C 180.209 180.209 175.777 4.432 RESID 38 (L): CA 55.308 55.308 53.597 1.711 RESID 38 (L): CB 43.210 43.210 45.254 -2.044 RESID 38 (L): H 7.515 7.515 7.989 -0.474 RESID 39 (S): N 122.093 122.093 116.083 6.010 RESID 39 (S): HA 4.663 4.663 5.006 -0.343 RESID 39 (S): C 174.730 174.730 175.222 -0.492 RESID 39 (S): CA 57.343 57.343 57.210 0.133 RESID 39 (S): CB 64.879 64.879 64.325 0.554 RESID 39 (S): H 9.706 9.706 8.746 0.960 RESID 40 (V): N 122.917 122.917 123.108 -0.191 RESID 40 (V): HA 2.668 2.668 2.181 0.487 RESID 40 (V): C 177.187 177.187 177.090 0.097 RESID 40 (V): CA 66.372 66.372 66.061 0.311 RESID 40 (V): CB 30.853 30.853 31.027 -0.174 RESID 41 (E): N 118.661 118.661 119.310 -0.649 RESID 41 (E): HA 3.815 3.815 3.733 0.082 RESID 41 (E): C 179.108 179.108 178.485 0.623 RESID 41 (E): CA 60.734 60.734 60.312 0.422 RESID 41 (E): CB 28.888 28.888 28.948 -0.060 RESID 41 (E): H 8.725 8.725 8.589 0.136 RESID 42 (D): N 120.291 120.291 118.626 1.665 RESID 42 (D): HA 4.424 4.424 4.326 0.098 RESID 42 (D): C 179.703 179.703 178.455 1.248 RESID 42 (D): CA 57.443 57.443 57.710 -0.267 RESID 42 (D): CB 40.007 40.007 40.488 -0.481 RESID 42 (D): H 7.979 7.979 7.917 0.062 RESID 43 (F): N 123.091 123.091 121.588 1.503 RESID 43 (F): HA 4.010 4.010 4.035 -0.025 RESID 43 (F): C 175.459 175.459 176.590 -1.131 RESID 43 (F): CA 61.148 61.148 60.745 0.403 RESID 43 (F): CB 39.733 39.733 38.986 0.747 RESID 43 (F): H 8.656 8.656 7.210 1.446 RESID 44 (L): N 119.965 119.965 118.334 1.631 RESID 44 (L): HA 3.430 3.430 3.643 -0.213 RESID 44 (L): C 180.537 180.537 178.942 1.595 RESID 44 (L): CA 57.716 57.716 57.779 -0.063 RESID 44 (L): CB 41.225 41.225 40.653 0.572 RESID 44 (L): H 8.702 8.702 8.710 -0.008 RESID 45 (M): N 118.100 118.100 118.331 -0.231 RESID 45 (M): HA 4.117 4.117 4.028 0.089 RESID 45 (M): C 178.274 178.274 178.756 -0.482 RESID 45 (M): CA 58.421 58.421 59.256 -0.835 RESID 45 (M): CB 32.268 32.268 32.719 -0.451 RESID 45 (M): H 7.829 7.829 7.853 -0.024 RESID 46 (L): N 123.359 123.359 118.939 4.420 RESID 46 (L): HA 3.842 3.842 3.655 0.187 RESID 46 (L): C 176.531 176.531 178.804 -2.273 RESID 46 (L): CA 57.618 57.618 57.704 -0.086 RESID 46 (L): CB 41.793 41.793 40.461 1.332 RESID 46 (L): H 7.659 7.659 8.012 -0.353 RESID 47 (R): N 118.271 118.271 115.936 2.335 RESID 47 (R): HA 2.751 2.751 3.913 -1.162 RESID 47 (R): C 178.363 178.363 178.198 0.165 RESID 47 (R): CA 58.004 58.004 58.837 -0.834 RESID 47 (R): CB 30.107 30.107 29.216 0.891 RESID 47 (R): H 7.955 7.955 7.502 0.453 RESID 48 (H): N 117.915 117.915 120.291 -2.376 RESID 48 (H): HA 4.225 4.225 4.031 0.194 RESID 48 (H): C 177.097 177.097 177.514 -0.417 RESID 48 (H): CA 59.311 59.311 59.334 -0.023 RESID 48 (H): CB 30.578 30.578 29.952 0.626 RESID 48 (H): H 7.609 7.609 8.090 -0.481 RESID 49 (R): N 116.831 116.831 117.940 -1.109 RESID 49 (R): HA 3.978 3.978 3.890 0.088 RESID 49 (R): C 179.242 179.242 178.797 0.445 RESID 49 (R): CA 59.059 59.059 59.551 -0.492 RESID 49 (R): CB 28.690 28.690 29.899 -1.209 RESID 49 (R): H 7.980 7.980 8.677 -0.697 RESID 50 (A): N 122.916 122.916 122.582 0.334 RESID 50 (A): HA 3.980 3.980 4.102 -0.122 RESID 50 (A): C 181.207 181.207 179.408 1.799 RESID 50 (A): CA 55.041 55.041 54.772 0.269 RESID 50 (A): CB 19.192 19.192 18.406 0.786 RESID 50 (A): H 8.734 8.734 7.466 1.268 RESID 51 (A): N 122.005 122.005 120.145 1.860 RESID 51 (A): HA 4.113 4.113 4.069 0.044 RESID 51 (A): C 179.033 179.033 179.269 -0.236 RESID 51 (A): CA 54.582 54.582 54.544 0.038 RESID 51 (A): CB 18.019 18.019 19.026 -1.007 RESID 51 (A): H 7.861 7.861 8.074 -0.213 RESID 52 (L): N 117.205 117.205 116.881 0.324 RESID 52 (L): HA 4.258 4.258 4.452 -0.194 RESID 52 (L): C 177.842 177.842 178.272 -0.430 RESID 52 (L): CA 54.623 54.623 56.088 -1.465 RESID 52 (L): CB 41.609 41.609 42.838 -1.229 RESID 52 (L): H 7.277 7.277 8.458 -1.181 RESID 53 (G): N 105.824 105.824 103.393 2.431 RESID 53 (G): C 174.745 174.745 173.010 1.735 RESID 53 (G): CA 45.523 45.523 45.182 0.341 RESID 53 (G): H 7.616 7.616 7.802 -0.186 RESID 54 (A): N 122.086 122.086 123.149 -1.063 RESID 54 (A): HA 4.227 4.227 4.690 -0.463 RESID 54 (A): C 178.035 178.035 175.413 2.622 RESID 54 (A): CA 53.440 53.440 51.412 2.028 RESID 54 (A): CB 19.725 19.725 21.316 -1.591 RESID 54 (A): H 7.637 7.637 7.930 -0.293 RESID 55 (D): N 118.303 118.303 121.085 -2.782 RESID 55 (D): HA 4.746 4.746 4.758 -0.012 RESID 55 (D): C 176.129 176.129 175.119 1.010 RESID 55 (D): CA 52.995 52.995 53.631 -0.636 RESID 55 (D): CB 41.342 41.342 42.224 -0.882 RESID 55 (D): H 8.540 8.540 8.502 0.038 RESID 56 (D): N 116.381 116.381 120.845 -4.464 RESID 56 (D): HA 4.613 4.613 4.590 0.023 RESID 56 (D): C 175.638 175.638 177.745 -2.107 RESID 56 (D): CA 53.529 53.529 54.221 -0.692 RESID 56 (D): CB 42.053 42.053 42.014 0.039 RESID 56 (D): H 7.469 7.469 7.955 -0.486 RESID 57 (N): N 118.913 118.913 124.679 -5.766 RESID 57 (N): HA 4.331 4.331 4.351 -0.020 RESID 57 (N): C 176.963 176.963 176.882 0.081 RESID 57 (N): CA 57.354 57.354 56.234 1.120 RESID 57 (N): CB 39.296 39.296 38.216 1.080 RESID 57 (N): H 9.033 9.033 8.872 0.161 RESID 58 (D): N 117.610 117.610 122.148 -4.538 RESID 58 (D): HA 4.485 4.485 4.452 0.033 RESID 58 (D): C 178.944 178.944 178.239 0.705 RESID 58 (D): CA 57.621 57.621 57.859 -0.238 RESID 58 (D): CB 40.007 40.007 40.469 -0.462 RESID 58 (D): H 8.519 8.519 8.033 0.486 RESID 59 (A): N 126.800 126.800 121.615 5.185 RESID 59 (A): HA 3.978 3.978 4.068 -0.090 RESID 59 (A): C 178.974 178.974 179.295 -0.321 RESID 59 (A): CA 55.752 55.752 55.218 0.534 RESID 59 (A): CB 19.103 19.103 18.508 0.595 RESID 59 (A): H 8.067 8.067 7.907 0.160 RESID 60 (V): N 119.673 119.673 116.813 2.860 RESID 60 (V): HA 3.589 3.589 3.807 -0.218 RESID 60 (V): C 179.934 179.934 177.479 2.455 RESID 60 (V): CA 66.745 66.745 65.760 0.985 RESID 60 (V): CB 32.121 32.121 31.285 0.836 RESID 61 (K): N 119.673 119.673 120.986 -1.313 RESID 61 (K): HA 4.202 4.202 4.118 0.084 RESID 61 (K): C 180.135 180.135 179.253 0.882 RESID 61 (K): CA 59.437 59.437 59.257 0.180 RESID 61 (K): CB 32.357 32.357 32.083 0.274 RESID 61 (K): H 8.383 8.383 8.502 -0.119 RESID 62 (F): N 122.324 122.324 122.510 -0.186 RESID 62 (F): HA 4.334 4.334 4.362 -0.028 RESID 62 (F): C 177.038 177.038 176.916 0.122 RESID 62 (F): CA 62.691 62.691 61.238 1.453 RESID 62 (F): CB 39.207 39.207 39.484 -0.277 RESID 62 (F): H 8.510 8.510 8.192 0.318 RESID 63 (R): N 119.741 119.741 120.202 -0.461 RESID 63 (R): HA 4.074 4.074 3.921 0.153 RESID 63 (R): C 178.586 178.586 178.485 0.101 RESID 63 (R): CA 61.179 61.179 59.566 1.613 RESID 63 (R): CB 30.756 30.756 29.655 1.101 RESID 63 (R): H 8.724 8.724 8.758 -0.034 RESID 64 (S): N 113.962 113.962 115.343 -1.381 RESID 64 (S): HA 4.324 4.324 4.190 0.134 RESID 64 (S): C 177.297 177.297 176.358 0.939 RESID 64 (S): CA 61.550 61.550 62.330 -0.780 RESID 64 (S): CB 62.316 62.316 63.025 -0.709 RESID 64 (S): H 8.224 8.224 8.759 -0.535 RESID 65 (W): N 123.490 123.490 123.111 0.379 RESID 65 (W): HA 4.153 4.153 4.477 -0.324 RESID 65 (W): C 178.318 178.318 178.149 0.169 RESID 65 (W): CA 61.712 61.712 59.875 1.837 RESID 65 (W): CB 27.287 27.287 29.701 -2.414 RESID 65 (W): H 8.054 8.054 7.686 0.368 RESID 66 (W): N 122.351 122.351 121.173 1.178 RESID 66 (W): HA 3.088 3.088 3.106 -0.018 RESID 66 (W): C 178.959 178.959 176.550 2.409 RESID 66 (W): CA 60.253 60.253 58.939 1.314 RESID 66 (W): CB 29.510 29.510 29.459 0.051 RESID 66 (W): H 9.333 9.333 8.836 0.497 RESID 67 (N): N 115.529 115.529 115.673 -0.144 RESID 67 (N): HA 4.376 4.376 4.593 -0.217 RESID 67 (N): C 176.591 176.591 175.433 1.158 RESID 67 (N): CA 55.308 55.308 54.964 0.344 RESID 67 (N): CB 38.495 38.495 38.618 -0.123 RESID 67 (N): H 8.586 8.586 8.396 0.190 RESID 68 (S): N 114.677 114.677 114.042 0.635 RESID 68 (S): HA 4.332 4.332 4.387 -0.055 RESID 68 (S): C 174.581 174.581 174.345 0.236 RESID 68 (S): CA 59.578 59.578 60.070 -0.492 RESID 68 (S): CB 63.670 63.670 63.818 -0.148 RESID 68 (S): H 7.600 7.600 7.667 -0.067 RESID 69 (R): N 121.618 121.618 119.146 2.472 RESID 69 (R): HA 3.879 3.879 4.400 -0.521 RESID 69 (R): C 176.963 176.963 177.061 -0.098 RESID 69 (R): CA 57.087 57.087 57.264 -0.177 RESID 69 (R): CB 29.955 29.955 30.379 -0.424 RESID 69 (R): H 6.992 6.992 7.156 -0.164 RESID 70 (T): N 114.140 114.140 114.751 -0.611 RESID 70 (T): HA 4.030 4.030 3.952 0.078 RESID 70 (T): C 174.506 174.506 174.378 0.128 RESID 70 (T): CA 62.513 62.513 62.783 -0.270 RESID 70 (T): CB 69.378 69.378 68.713 0.664 RESID 71 (K): N 123.490 123.490 114.891 8.599 RESID 71 (K): HA 4.187 4.187 3.827 0.360 RESID 71 (K): C 176.531 176.531 175.478 1.053 RESID 71 (K): CA 56.286 56.286 56.538 -0.252 RESID 71 (K): CB 32.624 32.624 30.604 2.020 RESID 71 (K): H 8.051 8.051 7.933 0.118 RESID 72 (M): N 121.388 121.388 112.245 9.143 RESID 72 (M): HA 4.376 4.376 4.308 0.068 RESID 72 (M): C 176.115 176.115 175.549 0.566 RESID 72 (M): CA 55.397 55.397 57.357 -1.960 RESID 72 (M): CB 32.446 32.446 32.240 0.206 RESID 72 (M): H 8.305 8.305 6.958 1.347 RESID 73 (A): N 124.890 124.890 121.289 3.601 RESID 73 (A): HA 4.229 4.229 4.698 -0.469 RESID 73 (A): C 177.499 177.499 177.440 0.059 RESID 73 (A): CA 52.639 52.639 51.728 0.911 RESID 73 (A): CB 19.103 19.103 20.395 -1.292 RESID 73 (A): H 8.272 8.272 8.226 0.046 RESID 74 (N): N 117.940 117.940 121.474 -3.534 RESID 74 (N): HA 4.630 4.630 4.355 0.275 RESID 74 (N): C 174.893 174.893 175.076 -0.183 RESID 74 (N): CA 53.084 53.084 57.047 -3.963 RESID 74 (N): CB 39.118 39.118 38.546 0.572 RESID 74 (N): H 8.408 8.408 8.950 -0.542 RESID 75 (D): N 120.439 120.439 110.543 9.896 RESID 75 (D): HA 4.542 4.542 4.665 -0.123 RESID 75 (D): C 175.861 175.861 175.267 0.594 RESID 75 (D): CA 54.240 54.240 53.154 1.086 RESID 75 (D): CB 41.075 41.075 40.533 0.541 RESID 75 (D): H 8.298 8.298 8.084 0.214 N HA C CA CB H RESID 12 (Y): 3.531 -0.607 1.853 1.639 -1.799 0.367 RESID 13 (R): 4.325 -0.123 1.645 0.040 -2.606 -0.331 RESID 14 (G): -3.630 ----- 0.173 0.003 ----- -0.911 RESID 15 (R): 2.847 -0.013 0.669 0.706 0.391 0.339 RESID 16 (G): 0.772 ----- -0.396 0.302 ----- 0.260 RESID 17 (V): 5.738 0.085 -1.658 -1.038 1.064 ----- RESID 18 (A): -2.246 0.440 -0.049 0.053 0.245 -0.119 RESID 19 (L): 5.779 0.601 0.863 -1.193 2.132 0.570 RESID 20 (T): 1.296 0.231 2.857 -0.931 0.807 ----- RESID 21 (D): -1.179 0.171 0.366 -0.188 -1.361 0.168 RESID 22 (D): -2.135 0.087 0.376 0.494 -0.725 0.062 RESID 23 (E): 0.652 -0.100 -0.307 0.055 1.202 -0.786 RESID 24 (Y): -0.434 0.425 -0.033 0.836 0.036 0.832 RESID 25 (D): 1.234 0.077 0.185 -0.138 -0.755 0.291 RESID 26 (E): 2.682 -0.041 -1.208 0.842 1.413 -0.081 RESID 27 (W): 0.393 0.125 0.625 -0.833 2.376 0.230 RESID 28 (R): -1.023 -0.173 1.204 -0.481 0.325 0.697 RESID 29 (E): 2.210 -0.039 0.494 -0.082 -0.279 0.966 RESID 30 (H): 2.447 -1.164 -1.314 0.605 -2.199 0.118 RESID 31 (N): -0.720 0.037 0.960 -1.686 -1.024 -0.870 RESID 32 (A): -1.094 0.096 0.385 -0.232 -0.114 0.663 RESID 33 (S): -2.034 -0.086 ----- 0.226 0.146 -0.128 RESID 34 (R): ----- 0.035 -1.079 1.433 ----- ----- RESID 35 (K): 1.182 -0.084 -0.239 0.188 -0.690 -0.379 RESID 36 (L): 3.671 -0.001 -0.097 0.287 2.332 0.606 RESID 37 (D): 0.659 0.003 1.010 -0.679 -0.381 0.263 RESID 38 (L): -0.233 -0.246 4.432 1.711 -2.044 -0.474 RESID 39 (S): 6.010 -0.343 -0.492 0.133 0.554 0.960 RESID 40 (V): -0.191 0.487 0.097 0.311 -0.174 ----- RESID 41 (E): -0.649 0.082 0.623 0.422 -0.060 0.136 RESID 42 (D): 1.665 0.098 1.248 -0.267 -0.481 0.062 RESID 43 (F): 1.503 -0.025 -1.131 0.403 0.747 1.446 RESID 44 (L): 1.631 -0.213 1.595 -0.063 0.572 -0.008 RESID 45 (M): -0.231 0.089 -0.482 -0.835 -0.451 -0.024 RESID 46 (L): 4.420 0.187 -2.273 -0.086 1.332 -0.353 RESID 47 (R): 2.335 -1.162 0.165 -0.834 0.891 0.453 RESID 48 (H): -2.376 0.194 -0.417 -0.023 0.626 -0.481 RESID 49 (R): -1.109 0.088 0.445 -0.492 -1.209 -0.697 RESID 50 (A): 0.334 -0.122 1.799 0.269 0.786 1.268 RESID 51 (A): 1.860 0.044 -0.236 0.038 -1.007 -0.213 RESID 52 (L): 0.324 -0.194 -0.430 -1.465 -1.229 -1.181 RESID 53 (G): 2.431 ----- 1.735 0.341 ----- -0.186 RESID 54 (A): -1.063 -0.463 2.622 2.028 -1.591 -0.293 RESID 55 (D): -2.782 -0.012 1.010 -0.636 -0.882 0.038 RESID 56 (D): -4.464 0.023 -2.107 -0.692 0.039 -0.486 RESID 57 (N): -5.766 -0.020 0.081 1.120 1.080 0.161 RESID 58 (D): -4.538 0.033 0.705 -0.238 -0.462 0.486 RESID 59 (A): 5.185 -0.090 -0.321 0.534 0.595 0.160 RESID 60 (V): 2.860 -0.218 2.455 0.985 0.836 ----- RESID 61 (K): -1.313 0.084 0.882 0.180 0.274 -0.119 RESID 62 (F): -0.186 -0.028 0.122 1.453 -0.277 0.318 RESID 63 (R): -0.461 0.153 0.101 1.613 1.101 -0.034 RESID 64 (S): -1.381 0.134 0.939 -0.780 -0.709 -0.535 RESID 65 (W): 0.379 -0.324 0.169 1.837 -2.414 0.368 RESID 66 (W): 1.178 -0.018 2.409 1.314 0.051 0.497 RESID 67 (N): -0.144 -0.217 1.158 0.344 -0.123 0.190 RESID 68 (S): 0.635 -0.055 0.236 -0.492 -0.148 -0.067 RESID 69 (R): 2.472 -0.521 -0.098 -0.177 -0.424 -0.164 RESID 70 (T): -0.611 0.078 0.128 -0.270 0.664 ----- RESID 71 (K): 8.599 0.360 1.053 -0.252 2.020 0.118 RESID 72 (M): 9.143 0.068 0.566 -1.960 0.206 1.347 RESID 73 (A): 3.601 -0.469 0.059 0.911 -1.292 0.046 RESID 74 (N): -3.534 0.275 -0.183 -3.963 0.572 -0.542 RESID 75 (D): 9.896 -0.123 0.594 1.086 0.541 0.214 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 64 Average Difference: -0.953 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 68 Average Difference: 0.029 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 64 Average Difference: -0.443 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 65 Average Difference: -0.081 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 61 Average Difference: 0.040 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 58 Average Difference: -0.090 +/- 0.544 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 114.537 -0.132 RESID 11 (T): HA 4.246 4.246 4.384 -0.138 RESID 11 (T): C 174.586 174.586 172.985 1.601 RESID 11 (T): CA 62.246 62.246 60.701 1.545 RESID 11 (T): CB 69.310 69.310 70.765 -1.455 RESID 12 (Y): N 123.008 123.008 119.204 3.804 RESID 12 (Y): HA 4.395 4.395 4.993 -0.598 RESID 12 (Y): C 176.070 176.070 174.131 1.939 RESID 12 (Y): CA 58.510 58.510 56.981 1.529 RESID 12 (Y): CB 38.584 38.584 40.811 -2.227 RESID 12 (Y): H 8.274 8.274 8.079 0.195 RESID 13 (R): N 123.852 123.852 119.756 4.096 RESID 13 (R): HA 4.250 4.250 4.329 -0.079 RESID 13 (R): C 176.829 176.829 174.667 2.162 RESID 13 (R): CA 56.375 56.375 55.876 0.499 RESID 13 (R): CB 30.489 30.489 32.509 -2.020 RESID 13 (R): H 8.371 8.371 8.464 -0.093 RESID 14 (G): N 108.394 108.394 113.916 -5.522 RESID 14 (G): C 173.911 173.911 174.225 -0.314 RESID 14 (G): CA 45.167 45.167 45.016 0.151 RESID 14 (G): H 7.646 7.646 8.531 -0.885 RESID 15 (R): N 121.238 121.238 124.037 -2.799 RESID 15 (R): HA 4.266 4.266 4.276 -0.010 RESID 15 (R): C 177.053 177.053 176.339 0.714 RESID 15 (R): CA 56.286 56.286 54.126 2.160 RESID 15 (R): CB 30.578 30.578 27.818 2.760 RESID 15 (R): H 8.568 8.568 8.367 0.201 RESID 16 (G): N 110.085 110.085 108.666 1.419 RESID 16 (G): C 173.911 173.911 174.894 -0.983 RESID 16 (G): CA 45.523 45.523 45.373 0.150 RESID 16 (G): H 8.525 8.525 8.032 0.493 RESID 17 (V): N 119.300 119.300 115.647 3.653 RESID 17 (V): HA 4.049 4.049 4.044 0.005 RESID 17 (V): C 175.147 175.147 176.765 -1.618 RESID 17 (V): CA 61.890 61.890 63.140 -1.250 RESID 17 (V): CB 32.713 32.713 32.337 0.376 RESID 18 (A): N 128.131 128.131 130.238 -2.107 RESID 18 (A): HA 4.334 4.334 4.157 0.177 RESID 18 (A): C 177.082 177.082 176.779 0.303 RESID 18 (A): CA 52.016 52.016 51.931 0.084 RESID 18 (A): CB 19.014 19.014 18.625 0.389 RESID 18 (A): H 8.367 8.367 8.429 -0.062 RESID 19 (L): N 122.503 122.503 117.486 5.017 RESID 19 (L): HA 4.638 4.638 4.113 0.525 RESID 19 (L): C 177.058 177.058 176.226 0.832 RESID 19 (L): CA 54.596 54.596 55.718 -1.121 RESID 19 (L): CB 43.832 43.832 41.761 2.071 RESID 19 (L): H 8.160 8.160 7.687 0.473 RESID 20 (T): N 115.199 115.199 115.072 0.127 RESID 20 (T): HA 4.524 4.524 4.242 0.282 RESID 20 (T): C 177.950 177.950 175.253 2.697 RESID 20 (T): CA 61.001 61.001 61.484 -0.483 RESID 20 (T): CB 70.697 70.697 70.081 0.616 RESID 21 (D): N 121.413 121.413 121.240 0.173 RESID 21 (D): HA 4.516 4.516 4.439 0.077 RESID 21 (D): C 178.378 178.378 177.355 1.023 RESID 21 (D): CA 57.798 57.798 57.766 0.032 RESID 21 (D): CB 39.918 39.918 41.134 -1.216 RESID 21 (D): H 8.962 8.962 8.835 0.127 RESID 22 (D): N 117.981 117.981 119.443 -1.462 RESID 22 (D): HA 4.556 4.556 4.516 0.040 RESID 22 (D): C 178.869 178.869 178.424 0.445 RESID 22 (D): CA 57.709 57.709 57.705 0.004 RESID 22 (D): CB 40.274 40.274 41.081 -0.807 RESID 22 (D): H 8.467 8.467 8.404 0.063 RESID 23 (E): N 120.900 120.900 120.280 0.620 RESID 23 (E): HA 4.178 4.178 4.305 -0.127 RESID 23 (E): C 178.452 178.452 178.738 -0.286 RESID 23 (E): CA 59.667 59.667 59.127 0.541 RESID 23 (E): CB 30.688 30.688 29.020 1.668 RESID 23 (E): H 7.933 7.933 8.841 -0.908 RESID 24 (Y): N 119.764 119.764 120.416 -0.652 RESID 24 (Y): HA 4.323 4.323 3.968 0.355 RESID 24 (Y): C 177.589 177.589 177.535 0.054 RESID 24 (Y): CA 62.498 62.498 61.690 0.808 RESID 24 (Y): CB 38.479 38.479 38.459 0.020 RESID 24 (Y): H 8.539 8.539 7.596 0.943 RESID 25 (D): N 119.296 119.296 118.159 1.137 RESID 25 (D): HA 4.476 4.476 4.429 0.047 RESID 25 (D): C 179.078 179.078 178.936 0.142 RESID 25 (D): CA 57.532 57.532 57.991 -0.459 RESID 25 (D): CB 40.181 40.181 40.700 -0.519 RESID 25 (D): H 8.369 8.369 7.882 0.487 RESID 26 (E): N 121.770 121.770 118.809 2.961 RESID 26 (E): HA 4.205 4.205 4.360 -0.155 RESID 26 (E): C 177.514 177.514 178.802 -1.288 RESID 26 (E): CA 59.400 59.400 58.220 1.180 RESID 26 (E): CB 30.777 30.777 29.369 1.407 RESID 26 (E): H 8.356 8.356 8.550 -0.194 RESID 27 (W): N 122.248 122.248 122.181 0.067 RESID 27 (W): HA 4.178 4.178 4.295 -0.117 RESID 27 (W): C 177.873 177.873 177.284 0.589 RESID 27 (W): CA 59.885 59.885 60.891 -1.006 RESID 27 (W): CB 30.578 30.578 28.422 2.156 RESID 27 (W): H 8.314 8.314 8.169 0.145 RESID 28 (R): N 117.274 117.274 117.529 -0.255 RESID 28 (R): HA 3.070 3.070 3.068 0.002 RESID 28 (R): C 179.775 179.775 178.482 1.293 RESID 28 (R): CA 58.421 58.421 59.433 -1.012 RESID 28 (R): CB 29.734 29.734 29.442 0.292 RESID 28 (R): H 7.974 7.974 7.382 0.592 RESID 29 (E): N 121.770 121.770 119.630 2.140 RESID 29 (E): HA 4.049 4.049 4.131 -0.082 RESID 29 (E): C 178.720 178.720 178.212 0.508 RESID 29 (E): CA 58.955 58.955 59.018 -0.063 RESID 29 (E): CB 29.511 29.511 29.835 -0.324 RESID 29 (E): H 8.591 8.591 7.665 0.926 RESID 30 (H): N 121.863 121.863 119.664 2.199 RESID 30 (H): HA 3.135 3.135 4.326 -1.191 RESID 30 (H): C 176.308 176.308 177.586 -1.278 RESID 30 (H): CA 60.253 60.253 59.450 0.803 RESID 30 (H): CB 27.869 27.869 30.193 -2.324 RESID 30 (H): H 8.723 8.723 8.644 0.079 RESID 31 (N): N 117.257 117.257 117.540 -0.283 RESID 31 (N): HA 4.056 4.056 4.070 -0.014 RESID 31 (N): C 178.035 178.035 176.783 1.252 RESID 31 (N): CA 55.179 55.179 56.126 -0.946 RESID 31 (N): CB 36.823 36.823 38.191 -1.368 RESID 31 (N): H 7.405 7.405 8.355 -0.950 RESID 32 (A): N 120.650 120.650 121.248 -0.598 RESID 32 (A): HA 4.065 4.065 3.962 0.103 RESID 32 (A): C 180.463 180.463 180.117 0.346 RESID 32 (A): CA 54.685 54.685 54.866 -0.181 RESID 32 (A): CB 18.213 18.213 18.364 -0.151 RESID 32 (A): H 7.905 7.905 7.211 0.694 RESID 33 (S): N 112.890 112.890 115.200 -2.310 RESID 33 (S): HA 4.205 4.205 4.281 -0.076 RESID 33 (S): CA 61.074 61.074 61.057 0.017 RESID 33 (S): CB 63.834 63.834 63.695 0.139 RESID 33 (S): H 8.569 8.569 8.737 -0.168 RESID 34 (R): HA 4.161 4.161 4.080 0.081 RESID 34 (R): C 174.641 174.641 175.650 -1.009 RESID 34 (R): CA 56.019 56.019 54.781 1.238 RESID 35 (K): N 117.509 117.509 115.836 1.673 RESID 35 (K): HA 3.888 3.888 3.961 -0.073 RESID 35 (K): C 175.501 175.501 175.932 -0.431 RESID 35 (K): CA 57.087 57.087 57.093 -0.006 RESID 35 (K): CB 28.710 28.710 29.403 -0.693 RESID 35 (K): H 7.492 7.492 7.750 -0.258 RESID 36 (L): N 118.727 118.727 115.932 2.795 RESID 36 (L): HA 4.595 4.595 4.544 0.051 RESID 36 (L): C 175.281 175.281 176.020 -0.739 RESID 36 (L): CA 52.791 52.791 52.634 0.157 RESID 36 (L): CB 46.374 46.374 43.250 3.124 RESID 36 (L): H 8.165 8.165 7.084 1.081 RESID 37 (D): N 121.035 121.035 120.216 0.819 RESID 37 (D): HA 4.740 4.740 5.171 -0.431 RESID 37 (D): C 175.921 175.921 175.477 0.444 RESID 37 (D): CA 52.791 52.791 53.391 -0.600 RESID 37 (D): CB 41.300 41.300 41.633 -0.333 RESID 37 (D): H 8.403 8.403 7.954 0.449 RESID 38 (L): N 119.070 119.070 121.392 -2.322 RESID 38 (L): HA 4.661 4.661 5.000 -0.339 RESID 38 (L): C 180.209 180.209 175.657 4.552 RESID 38 (L): CA 55.308 55.308 53.646 1.662 RESID 38 (L): CB 43.210 43.210 45.218 -2.008 RESID 38 (L): H 7.515 7.515 8.018 -0.503 RESID 39 (S): N 122.093 122.093 115.582 6.511 RESID 39 (S): HA 4.663 4.663 5.070 -0.407 RESID 39 (S): C 174.730 174.730 175.363 -0.633 RESID 39 (S): CA 57.343 57.343 56.879 0.464 RESID 39 (S): CB 64.879 64.879 64.966 -0.087 RESID 39 (S): H 9.706 9.706 8.629 1.077 RESID 40 (V): N 122.917 122.917 124.452 -1.535 RESID 40 (V): HA 2.668 2.668 1.982 0.686 RESID 40 (V): C 177.187 177.187 177.011 0.176 RESID 40 (V): CA 66.372 66.372 65.575 0.797 RESID 40 (V): CB 30.853 30.853 31.053 -0.200 RESID 41 (E): N 118.661 118.661 118.957 -0.296 RESID 41 (E): HA 3.815 3.815 3.713 0.102 RESID 41 (E): C 179.108 179.108 178.580 0.528 RESID 41 (E): CA 60.734 60.734 60.169 0.565 RESID 41 (E): CB 28.888 28.888 28.948 -0.060 RESID 41 (E): H 8.725 8.725 8.527 0.198 RESID 42 (D): N 120.291 120.291 119.047 1.244 RESID 42 (D): HA 4.424 4.424 4.341 0.083 RESID 42 (D): C 179.703 179.703 178.373 1.330 RESID 42 (D): CA 57.443 57.443 57.495 -0.052 RESID 42 (D): CB 40.007 40.007 40.672 -0.665 RESID 42 (D): H 7.979 7.979 7.874 0.105 RESID 43 (F): N 123.091 123.091 121.708 1.383 RESID 43 (F): HA 4.010 4.010 4.156 -0.146 RESID 43 (F): C 175.459 175.459 176.415 -0.956 RESID 43 (F): CA 61.148 61.148 60.731 0.417 RESID 43 (F): CB 39.733 39.733 39.105 0.628 RESID 43 (F): H 8.656 8.656 7.218 1.438 RESID 44 (L): N 119.965 119.965 118.763 1.202 RESID 44 (L): HA 3.430 3.430 3.806 -0.376 RESID 44 (L): C 180.537 180.537 179.023 1.514 RESID 44 (L): CA 57.716 57.716 57.777 -0.061 RESID 44 (L): CB 41.225 41.225 40.727 0.498 RESID 44 (L): H 8.702 8.702 8.647 0.055 RESID 45 (M): N 118.100 118.100 118.375 -0.275 RESID 45 (M): HA 4.117 4.117 4.013 0.104 RESID 45 (M): C 178.274 178.274 178.690 -0.416 RESID 45 (M): CA 58.421 58.421 59.259 -0.838 RESID 45 (M): CB 32.268 32.268 32.630 -0.362 RESID 45 (M): H 7.829 7.829 8.111 -0.282 RESID 46 (L): N 123.359 123.359 119.356 4.003 RESID 46 (L): HA 3.842 3.842 3.617 0.225 RESID 46 (L): C 176.531 176.531 178.675 -2.144 RESID 46 (L): CA 57.618 57.618 57.570 0.048 RESID 46 (L): CB 41.793 41.793 40.392 1.401 RESID 46 (L): H 7.659 7.659 7.627 0.032 RESID 47 (R): N 118.271 118.271 117.647 0.624 RESID 47 (R): HA 2.751 2.751 3.623 -0.872 RESID 47 (R): C 178.363 178.363 177.919 0.444 RESID 47 (R): CA 58.004 58.004 59.280 -1.276 RESID 47 (R): CB 30.107 30.107 29.816 0.291 RESID 47 (R): H 7.955 7.955 7.628 0.327 RESID 48 (H): N 117.915 117.915 118.967 -1.052 RESID 48 (H): HA 4.225 4.225 4.053 0.172 RESID 48 (H): C 177.097 177.097 177.586 -0.489 RESID 48 (H): CA 59.311 59.311 59.450 -0.139 RESID 48 (H): CB 30.578 30.578 29.879 0.699 RESID 48 (H): H 7.609 7.609 8.245 -0.636 RESID 49 (R): N 116.831 116.831 118.076 -1.245 RESID 49 (R): HA 3.978 3.978 3.902 0.076 RESID 49 (R): C 179.242 179.242 178.749 0.493 RESID 49 (R): CA 59.059 59.059 59.315 -0.256 RESID 49 (R): CB 28.690 28.690 30.014 -1.323 RESID 49 (R): H 7.980 7.980 8.540 -0.560 RESID 50 (A): N 122.916 122.916 122.271 0.645 RESID 50 (A): HA 3.980 3.980 4.124 -0.144 RESID 50 (A): C 181.207 181.207 179.477 1.730 RESID 50 (A): CA 55.041 55.041 54.762 0.279 RESID 50 (A): CB 19.192 19.192 18.468 0.724 RESID 50 (A): H 8.734 8.734 7.571 1.163 RESID 51 (A): N 122.005 122.005 120.429 1.576 RESID 51 (A): HA 4.113 4.113 4.059 0.054 RESID 51 (A): C 179.033 179.033 179.299 -0.266 RESID 51 (A): CA 54.582 54.582 54.574 0.008 RESID 51 (A): CB 18.019 18.019 18.977 -0.958 RESID 51 (A): H 7.861 7.861 8.070 -0.209 RESID 52 (L): N 117.205 117.205 116.981 0.224 RESID 52 (L): HA 4.258 4.258 4.345 -0.087 RESID 52 (L): C 177.842 177.842 178.354 -0.512 RESID 52 (L): CA 54.623 54.623 56.359 -1.736 RESID 52 (L): CB 41.609 41.609 42.576 -0.967 RESID 52 (L): H 7.277 7.277 8.680 -1.403 RESID 53 (G): N 105.824 105.824 102.379 3.445 RESID 53 (G): C 174.745 174.745 173.200 1.545 RESID 53 (G): CA 45.523 45.523 45.009 0.514 RESID 53 (G): H 7.616 7.616 7.765 -0.149 RESID 54 (A): N 122.086 122.086 123.131 -1.045 RESID 54 (A): HA 4.227 4.227 4.532 -0.305 RESID 54 (A): C 178.035 178.035 176.269 1.766 RESID 54 (A): CA 53.440 53.440 51.474 1.966 RESID 54 (A): CB 19.725 19.725 20.265 -0.540 RESID 54 (A): H 7.637 7.637 7.694 -0.057 RESID 55 (D): N 118.303 118.303 121.780 -3.477 RESID 55 (D): HA 4.746 4.746 4.728 0.018 RESID 55 (D): C 176.129 176.129 175.279 0.850 RESID 55 (D): CA 52.995 52.995 53.710 -0.715 RESID 55 (D): CB 41.342 41.342 42.582 -1.240 RESID 55 (D): H 8.540 8.540 8.555 -0.015 RESID 56 (D): N 116.381 116.381 120.994 -4.613 RESID 56 (D): HA 4.613 4.613 4.560 0.053 RESID 56 (D): C 175.638 175.638 177.570 -1.932 RESID 56 (D): CA 53.529 53.529 54.312 -0.783 RESID 56 (D): CB 42.053 42.053 41.958 0.095 RESID 56 (D): H 7.469 7.469 8.037 -0.568 RESID 57 (N): N 118.913 118.913 125.525 -6.612 RESID 57 (N): HA 4.331 4.331 4.296 0.035 RESID 57 (N): C 176.963 176.963 176.663 0.300 RESID 57 (N): CA 57.354 57.354 56.418 0.936 RESID 57 (N): CB 39.296 39.296 37.989 1.307 RESID 57 (N): H 9.033 9.033 8.887 0.146 RESID 58 (D): N 117.610 117.610 121.793 -4.183 RESID 58 (D): HA 4.485 4.485 4.450 0.035 RESID 58 (D): C 178.944 178.944 178.301 0.643 RESID 58 (D): CA 57.621 57.621 57.343 0.278 RESID 58 (D): CB 40.007 40.007 40.454 -0.447 RESID 58 (D): H 8.519 8.519 8.115 0.404 RESID 59 (A): N 126.800 126.800 122.078 4.722 RESID 59 (A): HA 3.978 3.978 4.107 -0.129 RESID 59 (A): C 178.974 178.974 179.180 -0.206 RESID 59 (A): CA 55.752 55.752 55.251 0.501 RESID 59 (A): CB 19.103 19.103 18.617 0.486 RESID 59 (A): H 8.067 8.067 8.167 -0.100 RESID 60 (V): N 119.673 119.673 116.681 2.992 RESID 60 (V): HA 3.589 3.589 3.826 -0.237 RESID 60 (V): C 179.934 179.934 177.424 2.510 RESID 60 (V): CA 66.745 66.745 66.028 0.717 RESID 60 (V): CB 32.121 32.121 30.909 1.212 RESID 61 (K): N 119.673 119.673 121.201 -1.528 RESID 61 (K): HA 4.202 4.202 4.125 0.077 RESID 61 (K): C 180.135 180.135 178.993 1.142 RESID 61 (K): CA 59.437 59.437 59.418 0.019 RESID 61 (K): CB 32.357 32.357 32.130 0.227 RESID 61 (K): H 8.383 8.383 8.508 -0.125 RESID 62 (F): N 122.324 122.324 122.766 -0.442 RESID 62 (F): HA 4.334 4.334 4.259 0.075 RESID 62 (F): C 177.038 177.038 177.022 0.016 RESID 62 (F): CA 62.691 62.691 61.565 1.126 RESID 62 (F): CB 39.207 39.207 39.292 -0.085 RESID 62 (F): H 8.510 8.510 8.235 0.275 RESID 63 (R): N 119.741 119.741 119.782 -0.041 RESID 63 (R): HA 4.074 4.074 3.942 0.132 RESID 63 (R): C 178.586 178.586 178.490 0.096 RESID 63 (R): CA 61.179 61.179 59.601 1.578 RESID 63 (R): CB 30.756 30.756 29.685 1.071 RESID 63 (R): H 8.724 8.724 8.865 -0.141 RESID 64 (S): N 113.962 113.962 115.759 -1.797 RESID 64 (S): HA 4.324 4.324 4.168 0.156 RESID 64 (S): C 177.297 177.297 176.491 0.806 RESID 64 (S): CA 61.550 61.550 62.905 -1.355 RESID 64 (S): CB 62.316 62.316 62.944 -0.628 RESID 64 (S): H 8.224 8.224 8.645 -0.421 RESID 65 (W): N 123.490 123.490 123.531 -0.041 RESID 65 (W): HA 4.153 4.153 4.393 -0.240 RESID 65 (W): C 178.318 178.318 178.444 -0.126 RESID 65 (W): CA 61.712 61.712 60.220 1.492 RESID 65 (W): CB 27.287 27.287 29.441 -2.154 RESID 65 (W): H 8.054 8.054 8.172 -0.118 RESID 66 (W): N 122.351 122.351 120.438 1.913 RESID 66 (W): HA 3.088 3.088 3.107 -0.019 RESID 66 (W): C 178.959 178.959 176.443 2.516 RESID 66 (W): CA 60.253 60.253 58.742 1.511 RESID 66 (W): CB 29.510 29.510 29.432 0.078 RESID 66 (W): H 9.333 9.333 8.860 0.473 RESID 67 (N): N 115.529 115.529 115.503 0.026 RESID 67 (N): HA 4.376 4.376 4.606 -0.230 RESID 67 (N): C 176.591 176.591 175.323 1.268 RESID 67 (N): CA 55.308 55.308 54.765 0.543 RESID 67 (N): CB 38.495 38.495 38.551 -0.056 RESID 67 (N): H 8.586 8.586 8.356 0.230 RESID 68 (S): N 114.677 114.677 113.956 0.721 RESID 68 (S): HA 4.332 4.332 4.392 -0.060 RESID 68 (S): C 174.581 174.581 174.413 0.168 RESID 68 (S): CA 59.578 59.578 60.046 -0.468 RESID 68 (S): CB 63.670 63.670 63.797 -0.127 RESID 68 (S): H 7.600 7.600 7.541 0.059 RESID 69 (R): N 121.618 121.618 119.480 2.138 RESID 69 (R): HA 3.879 3.879 4.391 -0.512 RESID 69 (R): C 176.963 176.963 177.294 -0.331 RESID 69 (R): CA 57.087 57.087 57.198 -0.111 RESID 69 (R): CB 29.955 29.955 30.622 -0.667 RESID 69 (R): H 6.992 6.992 7.173 -0.181 RESID 70 (T): N 114.140 114.140 114.218 -0.078 RESID 70 (T): HA 4.030 4.030 3.950 0.080 RESID 70 (T): C 174.506 174.506 174.656 -0.150 RESID 70 (T): CA 62.513 62.513 63.326 -0.813 RESID 70 (T): CB 69.378 69.378 68.942 0.436 RESID 71 (K): N 123.490 123.490 115.634 7.856 RESID 71 (K): HA 4.187 4.187 3.861 0.326 RESID 71 (K): C 176.531 176.531 175.569 0.962 RESID 71 (K): CA 56.286 56.286 56.965 -0.679 RESID 71 (K): CB 32.624 32.624 30.576 2.048 RESID 71 (K): H 8.051 8.051 7.775 0.276 RESID 72 (M): N 121.388 121.388 113.237 8.151 RESID 72 (M): HA 4.376 4.376 4.406 -0.030 RESID 72 (M): C 176.115 176.115 175.320 0.795 RESID 72 (M): CA 55.397 55.397 57.388 -1.991 RESID 72 (M): CB 32.446 32.446 32.206 0.240 RESID 72 (M): H 8.305 8.305 7.169 1.136 RESID 73 (A): N 124.890 124.890 121.119 3.771 RESID 73 (A): HA 4.229 4.229 4.915 -0.686 RESID 73 (A): C 177.499 177.499 177.377 0.122 RESID 73 (A): CA 52.639 52.639 51.472 1.167 RESID 73 (A): CB 19.103 19.103 19.705 -0.602 RESID 73 (A): H 8.272 8.272 8.526 -0.254 RESID 74 (N): N 117.940 117.940 119.760 -1.820 RESID 74 (N): HA 4.630 4.630 4.332 0.298 RESID 74 (N): C 174.893 174.893 175.462 -0.569 RESID 74 (N): CA 53.084 53.084 57.202 -4.118 RESID 74 (N): CB 39.118 39.118 37.838 1.280 RESID 74 (N): H 8.408 8.408 8.512 -0.104 RESID 75 (D): N 120.439 120.439 117.529 2.910 RESID 75 (D): HA 4.542 4.542 4.825 -0.283 RESID 75 (D): C 175.861 175.861 175.654 0.207 RESID 75 (D): CA 54.240 54.240 53.131 1.109 RESID 75 (D): CB 41.075 41.075 40.645 0.430 RESID 75 (D): H 8.298 8.298 8.140 0.158 N HA C CA CB H RESID 12 (Y): 3.804 -0.598 1.939 1.529 -2.227 0.195 RESID 13 (R): 4.096 -0.079 2.162 0.499 -2.020 -0.093 RESID 14 (G): -5.522 ----- -0.314 0.151 ----- -0.885 RESID 15 (R): -2.799 -0.010 0.714 2.160 2.760 0.201 RESID 16 (G): 1.419 ----- -0.983 0.150 ----- 0.493 RESID 17 (V): 3.653 0.005 -1.618 -1.250 0.376 ----- RESID 18 (A): -2.107 0.177 0.303 0.084 0.389 -0.062 RESID 19 (L): 5.017 0.525 0.832 -1.121 2.071 0.473 RESID 20 (T): 0.127 0.282 2.697 -0.483 0.616 ----- RESID 21 (D): 0.173 0.077 1.023 0.032 -1.216 0.127 RESID 22 (D): -1.462 0.040 0.445 0.004 -0.807 0.063 RESID 23 (E): 0.620 -0.127 -0.286 0.541 1.668 -0.908 RESID 24 (Y): -0.652 0.355 0.054 0.808 0.020 0.943 RESID 25 (D): 1.137 0.047 0.142 -0.459 -0.519 0.487 RESID 26 (E): 2.961 -0.155 -1.288 1.180 1.407 -0.194 RESID 27 (W): 0.067 -0.117 0.589 -1.006 2.156 0.145 RESID 28 (R): -0.255 0.002 1.293 -1.012 0.292 0.592 RESID 29 (E): 2.140 -0.082 0.508 -0.063 -0.324 0.926 RESID 30 (H): 2.199 -1.191 -1.278 0.803 -2.324 0.079 RESID 31 (N): -0.283 -0.014 1.252 -0.946 -1.368 -0.950 RESID 32 (A): -0.598 0.103 0.346 -0.181 -0.151 0.694 RESID 33 (S): -2.310 -0.076 ----- 0.017 0.139 -0.168 RESID 34 (R): ----- 0.081 -1.009 1.238 ----- ----- RESID 35 (K): 1.673 -0.073 -0.431 -0.006 -0.693 -0.258 RESID 36 (L): 2.795 0.051 -0.739 0.157 3.124 1.081 RESID 37 (D): 0.819 -0.431 0.444 -0.600 -0.333 0.449 RESID 38 (L): -2.322 -0.339 4.552 1.662 -2.008 -0.503 RESID 39 (S): 6.511 -0.407 -0.633 0.464 -0.087 1.077 RESID 40 (V): -1.535 0.686 0.176 0.797 -0.200 ----- RESID 41 (E): -0.296 0.102 0.528 0.565 -0.060 0.198 RESID 42 (D): 1.244 0.083 1.330 -0.052 -0.665 0.105 RESID 43 (F): 1.383 -0.146 -0.956 0.417 0.628 1.438 RESID 44 (L): 1.202 -0.376 1.514 -0.061 0.498 0.055 RESID 45 (M): -0.275 0.104 -0.416 -0.838 -0.362 -0.282 RESID 46 (L): 4.003 0.225 -2.144 0.048 1.401 0.032 RESID 47 (R): 0.624 -0.872 0.444 -1.276 0.291 0.327 RESID 48 (H): -1.052 0.172 -0.489 -0.139 0.699 -0.636 RESID 49 (R): -1.245 0.076 0.493 -0.256 -1.323 -0.560 RESID 50 (A): 0.645 -0.144 1.730 0.279 0.724 1.163 RESID 51 (A): 1.576 0.054 -0.266 0.008 -0.958 -0.209 RESID 52 (L): 0.224 -0.087 -0.512 -1.736 -0.967 -1.403 RESID 53 (G): 3.445 ----- 1.545 0.514 ----- -0.149 RESID 54 (A): -1.045 -0.305 1.766 1.966 -0.540 -0.057 RESID 55 (D): -3.477 0.018 0.850 -0.715 -1.240 -0.015 RESID 56 (D): -4.613 0.053 -1.932 -0.783 0.095 -0.568 RESID 57 (N): -6.612 0.035 0.300 0.936 1.307 0.146 RESID 58 (D): -4.183 0.035 0.643 0.278 -0.447 0.404 RESID 59 (A): 4.722 -0.129 -0.206 0.501 0.486 -0.100 RESID 60 (V): 2.992 -0.237 2.510 0.717 1.212 ----- RESID 61 (K): -1.528 0.077 1.142 0.019 0.227 -0.125 RESID 62 (F): -0.442 0.075 0.016 1.126 -0.085 0.275 RESID 63 (R): -0.041 0.132 0.096 1.578 1.071 -0.141 RESID 64 (S): -1.797 0.156 0.806 -1.355 -0.628 -0.421 RESID 65 (W): -0.041 -0.240 -0.126 1.492 -2.154 -0.118 RESID 66 (W): 1.913 -0.019 2.516 1.511 0.078 0.473 RESID 67 (N): 0.026 -0.230 1.268 0.543 -0.056 0.230 RESID 68 (S): 0.721 -0.060 0.168 -0.468 -0.127 0.059 RESID 69 (R): 2.138 -0.512 -0.331 -0.111 -0.667 -0.181 RESID 70 (T): -0.078 0.080 -0.150 -0.813 0.436 ----- RESID 71 (K): 7.856 0.326 0.962 -0.679 2.048 0.276 RESID 72 (M): 8.151 -0.030 0.795 -1.991 0.240 1.136 RESID 73 (A): 3.771 -0.686 0.122 1.167 -0.602 -0.254 RESID 74 (N): -1.820 0.298 -0.569 -4.118 1.280 -0.104 RESID 75 (D): 2.910 -0.283 0.207 1.109 0.430 0.158 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 64 Average Difference: -0.629 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 68 Average Difference: 0.043 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 64 Average Difference: -0.409 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 65 Average Difference: -0.093 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 61 Average Difference: -0.026 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 58 Average Difference: -0.089 +/- 0.553 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.179 1.226 RESID 11 (T): HA 4.246 4.246 4.258 -0.012 RESID 11 (T): C 174.586 174.586 172.426 2.160 RESID 11 (T): CA 62.246 62.246 60.471 1.775 RESID 11 (T): CB 69.310 69.310 70.358 -1.048 RESID 12 (Y): N 123.008 123.008 119.351 3.657 RESID 12 (Y): HA 4.395 4.395 4.913 -0.518 RESID 12 (Y): C 176.070 176.070 174.476 1.594 RESID 12 (Y): CA 58.510 58.510 56.991 1.519 RESID 12 (Y): CB 38.584 38.584 40.643 -2.059 RESID 12 (Y): H 8.274 8.274 7.996 0.278 RESID 13 (R): N 123.852 123.852 119.921 3.931 RESID 13 (R): HA 4.250 4.250 4.380 -0.130 RESID 13 (R): C 176.829 176.829 175.172 1.657 RESID 13 (R): CA 56.375 56.375 56.249 0.126 RESID 13 (R): CB 30.489 30.489 32.895 -2.406 RESID 13 (R): H 8.371 8.371 8.591 -0.220 RESID 14 (G): N 108.394 108.394 111.540 -3.146 RESID 14 (G): C 173.911 173.911 173.180 0.731 RESID 14 (G): CA 45.167 45.167 45.252 -0.085 RESID 14 (G): H 7.646 7.646 8.842 -1.196 RESID 15 (R): N 121.238 121.238 117.359 3.879 RESID 15 (R): HA 4.266 4.266 4.538 -0.272 RESID 15 (R): C 177.053 177.053 175.730 1.323 RESID 15 (R): CA 56.286 56.286 54.849 1.437 RESID 15 (R): CB 30.578 30.578 30.732 -0.154 RESID 15 (R): H 8.568 8.568 8.007 0.561 RESID 16 (G): N 110.085 110.085 108.465 1.620 RESID 16 (G): C 173.911 173.911 174.404 -0.493 RESID 16 (G): CA 45.523 45.523 44.918 0.605 RESID 16 (G): H 8.525 8.525 8.505 0.020 RESID 17 (V): N 119.300 119.300 118.166 1.134 RESID 17 (V): HA 4.049 4.049 4.084 -0.035 RESID 17 (V): C 175.147 175.147 175.795 -0.648 RESID 17 (V): CA 61.890 61.890 62.511 -0.621 RESID 17 (V): CB 32.713 32.713 32.176 0.537 RESID 18 (A): N 128.131 128.131 128.456 -0.325 RESID 18 (A): HA 4.334 4.334 4.110 0.224 RESID 18 (A): C 177.082 177.082 176.677 0.405 RESID 18 (A): CA 52.016 52.016 51.807 0.208 RESID 18 (A): CB 19.014 19.014 18.889 0.125 RESID 18 (A): H 8.367 8.367 8.293 0.074 RESID 19 (L): N 122.503 122.503 117.200 5.303 RESID 19 (L): HA 4.638 4.638 4.077 0.561 RESID 19 (L): C 177.058 177.058 176.491 0.567 RESID 19 (L): CA 54.596 54.596 55.999 -1.403 RESID 19 (L): CB 43.832 43.832 41.820 2.012 RESID 19 (L): H 8.160 8.160 7.695 0.465 RESID 20 (T): N 115.199 115.199 114.906 0.293 RESID 20 (T): HA 4.524 4.524 4.263 0.261 RESID 20 (T): C 177.950 177.950 175.478 2.472 RESID 20 (T): CA 61.001 61.001 62.066 -1.065 RESID 20 (T): CB 70.697 70.697 70.064 0.633 RESID 21 (D): N 121.413 121.413 121.193 0.220 RESID 21 (D): HA 4.516 4.516 4.467 0.049 RESID 21 (D): C 178.378 178.378 177.878 0.500 RESID 21 (D): CA 57.798 57.798 58.638 -0.840 RESID 21 (D): CB 39.918 39.918 41.151 -1.233 RESID 21 (D): H 8.962 8.962 8.945 0.017 RESID 22 (D): N 117.981 117.981 120.371 -2.390 RESID 22 (D): HA 4.556 4.556 4.548 0.008 RESID 22 (D): C 178.869 178.869 178.396 0.473 RESID 22 (D): CA 57.709 57.709 57.699 0.010 RESID 22 (D): CB 40.274 40.274 40.701 -0.427 RESID 22 (D): H 8.467 8.467 8.714 -0.247 RESID 23 (E): N 120.900 120.900 120.222 0.678 RESID 23 (E): HA 4.178 4.178 4.266 -0.088 RESID 23 (E): C 178.452 178.452 178.604 -0.152 RESID 23 (E): CA 59.667 59.667 59.663 0.004 RESID 23 (E): CB 30.688 30.688 29.895 0.793 RESID 23 (E): H 7.933 7.933 8.732 -0.799 RESID 24 (Y): N 119.764 119.764 119.813 -0.049 RESID 24 (Y): HA 4.323 4.323 3.924 0.399 RESID 24 (Y): C 177.589 177.589 177.640 -0.051 RESID 24 (Y): CA 62.498 62.498 61.678 0.820 RESID 24 (Y): CB 38.479 38.479 38.542 -0.063 RESID 24 (Y): H 8.539 8.539 7.566 0.973 RESID 25 (D): N 119.296 119.296 119.069 0.227 RESID 25 (D): HA 4.476 4.476 4.401 0.075 RESID 25 (D): C 179.078 179.078 179.057 0.021 RESID 25 (D): CA 57.532 57.532 58.178 -0.646 RESID 25 (D): CB 40.181 40.181 40.716 -0.535 RESID 25 (D): H 8.369 8.369 7.951 0.418 RESID 26 (E): N 121.770 121.770 119.721 2.049 RESID 26 (E): HA 4.205 4.205 4.362 -0.157 RESID 26 (E): C 177.514 177.514 178.695 -1.181 RESID 26 (E): CA 59.400 59.400 58.272 1.128 RESID 26 (E): CB 30.777 30.777 30.019 0.758 RESID 26 (E): H 8.356 8.356 8.469 -0.113 RESID 27 (W): N 122.248 122.248 122.428 -0.180 RESID 27 (W): HA 4.178 4.178 4.345 -0.167 RESID 27 (W): C 177.873 177.873 177.145 0.728 RESID 27 (W): CA 59.885 59.885 60.978 -1.093 RESID 27 (W): CB 30.578 30.578 28.502 2.076 RESID 27 (W): H 8.314 8.314 8.249 0.065 RESID 28 (R): N 117.274 117.274 117.368 -0.094 RESID 28 (R): HA 3.070 3.070 3.065 0.005 RESID 28 (R): C 179.775 179.775 178.420 1.355 RESID 28 (R): CA 58.421 58.421 59.425 -1.004 RESID 28 (R): CB 29.734 29.734 29.397 0.337 RESID 28 (R): H 7.974 7.974 7.276 0.698 RESID 29 (E): N 121.770 121.770 119.949 1.821 RESID 29 (E): HA 4.049 4.049 4.085 -0.036 RESID 29 (E): C 178.720 178.720 178.237 0.483 RESID 29 (E): CA 58.955 58.955 59.241 -0.286 RESID 29 (E): CB 29.511 29.511 29.780 -0.269 RESID 29 (E): H 8.591 8.591 7.682 0.909 RESID 30 (H): N 121.863 121.863 119.356 2.507 RESID 30 (H): HA 3.135 3.135 4.401 -1.266 RESID 30 (H): C 176.308 176.308 177.613 -1.305 RESID 30 (H): CA 60.253 60.253 59.359 0.894 RESID 30 (H): CB 27.869 27.869 30.144 -2.275 RESID 30 (H): H 8.723 8.723 8.600 0.123 RESID 31 (N): N 117.257 117.257 117.348 -0.091 RESID 31 (N): HA 4.056 4.056 4.086 -0.030 RESID 31 (N): C 178.035 178.035 176.874 1.161 RESID 31 (N): CA 55.179 55.179 55.947 -0.767 RESID 31 (N): CB 36.823 36.823 38.200 -1.377 RESID 31 (N): H 7.405 7.405 8.230 -0.825 RESID 32 (A): N 120.650 120.650 121.735 -1.085 RESID 32 (A): HA 4.065 4.065 3.930 0.135 RESID 32 (A): C 180.463 180.463 179.622 0.841 RESID 32 (A): CA 54.685 54.685 54.893 -0.208 RESID 32 (A): CB 18.213 18.213 18.522 -0.309 RESID 32 (A): H 7.905 7.905 7.195 0.710 RESID 33 (S): N 112.890 112.890 114.056 -1.166 RESID 33 (S): HA 4.205 4.205 4.316 -0.111 RESID 33 (S): CA 61.074 61.074 61.102 -0.028 RESID 33 (S): CB 63.834 63.834 63.761 0.073 RESID 33 (S): H 8.569 8.569 8.406 0.163 RESID 34 (R): HA 4.161 4.161 4.145 0.016 RESID 34 (R): C 174.641 174.641 175.340 -0.699 RESID 34 (R): CA 56.019 56.019 55.181 0.838 RESID 35 (K): N 117.509 117.509 115.588 1.921 RESID 35 (K): HA 3.888 3.888 3.961 -0.073 RESID 35 (K): C 175.501 175.501 175.984 -0.483 RESID 35 (K): CA 57.087 57.087 57.143 -0.056 RESID 35 (K): CB 28.710 28.710 29.464 -0.754 RESID 35 (K): H 7.492 7.492 7.630 -0.138 RESID 36 (L): N 118.727 118.727 115.918 2.809 RESID 36 (L): HA 4.595 4.595 4.506 0.089 RESID 36 (L): C 175.281 175.281 176.265 -0.984 RESID 36 (L): CA 52.791 52.791 53.169 -0.378 RESID 36 (L): CB 46.374 46.374 42.518 3.856 RESID 36 (L): H 8.165 8.165 7.201 0.964 RESID 37 (D): N 121.035 121.035 120.605 0.430 RESID 37 (D): HA 4.740 4.740 5.172 -0.432 RESID 37 (D): C 175.921 175.921 175.472 0.449 RESID 37 (D): CA 52.791 52.791 53.749 -0.958 RESID 37 (D): CB 41.300 41.300 41.467 -0.167 RESID 37 (D): H 8.403 8.403 8.225 0.178 RESID 38 (L): N 119.070 119.070 122.599 -3.529 RESID 38 (L): HA 4.661 4.661 5.001 -0.340 RESID 38 (L): C 180.209 180.209 175.777 4.432 RESID 38 (L): CA 55.308 55.308 53.307 2.001 RESID 38 (L): CB 43.210 43.210 45.373 -2.163 RESID 38 (L): H 7.515 7.515 7.950 -0.435 RESID 39 (S): N 122.093 122.093 115.283 6.810 RESID 39 (S): HA 4.663 4.663 4.887 -0.224 RESID 39 (S): C 174.730 174.730 175.288 -0.558 RESID 39 (S): CA 57.343 57.343 56.910 0.432 RESID 39 (S): CB 64.879 64.879 65.150 -0.272 RESID 39 (S): H 9.706 9.706 9.362 0.344 RESID 40 (V): N 122.917 122.917 123.744 -0.827 RESID 40 (V): HA 2.668 2.668 2.096 0.572 RESID 40 (V): C 177.187 177.187 177.080 0.107 RESID 40 (V): CA 66.372 66.372 65.508 0.864 RESID 40 (V): CB 30.853 30.853 30.659 0.194 RESID 41 (E): N 118.661 118.661 118.604 0.057 RESID 41 (E): HA 3.815 3.815 3.814 0.001 RESID 41 (E): C 179.108 179.108 178.505 0.603 RESID 41 (E): CA 60.734 60.734 60.035 0.699 RESID 41 (E): CB 28.888 28.888 29.144 -0.256 RESID 41 (E): H 8.725 8.725 8.568 0.157 RESID 42 (D): N 120.291 120.291 119.157 1.134 RESID 42 (D): HA 4.424 4.424 4.309 0.115 RESID 42 (D): C 179.703 179.703 178.353 1.350 RESID 42 (D): CA 57.443 57.443 56.944 0.499 RESID 42 (D): CB 40.007 40.007 40.372 -0.365 RESID 42 (D): H 7.979 7.979 7.518 0.461 RESID 43 (F): N 123.091 123.091 121.489 1.602 RESID 43 (F): HA 4.010 4.010 4.074 -0.064 RESID 43 (F): C 175.459 175.459 176.580 -1.121 RESID 43 (F): CA 61.148 61.148 61.124 0.024 RESID 43 (F): CB 39.733 39.733 39.149 0.584 RESID 43 (F): H 8.656 8.656 7.538 1.118 RESID 44 (L): N 119.965 119.965 118.667 1.298 RESID 44 (L): HA 3.430 3.430 3.700 -0.270 RESID 44 (L): C 180.537 180.537 178.872 1.665 RESID 44 (L): CA 57.716 57.716 57.770 -0.054 RESID 44 (L): CB 41.225 41.225 40.770 0.455 RESID 44 (L): H 8.702 8.702 8.595 0.107 RESID 45 (M): N 118.100 118.100 118.548 -0.448 RESID 45 (M): HA 4.117 4.117 4.064 0.053 RESID 45 (M): C 178.274 178.274 178.757 -0.483 RESID 45 (M): CA 58.421 58.421 59.307 -0.886 RESID 45 (M): CB 32.268 32.268 32.639 -0.371 RESID 45 (M): H 7.829 7.829 7.989 -0.160 RESID 46 (L): N 123.359 123.359 119.474 3.885 RESID 46 (L): HA 3.842 3.842 3.697 0.145 RESID 46 (L): C 176.531 176.531 179.024 -2.493 RESID 46 (L): CA 57.618 57.618 57.468 0.150 RESID 46 (L): CB 41.793 41.793 40.454 1.339 RESID 46 (L): H 7.659 7.659 7.747 -0.088 RESID 47 (R): N 118.271 118.271 117.888 0.383 RESID 47 (R): HA 2.751 2.751 3.596 -0.845 RESID 47 (R): C 178.363 178.363 177.951 0.412 RESID 47 (R): CA 58.004 58.004 59.251 -1.247 RESID 47 (R): CB 30.107 30.107 29.702 0.405 RESID 47 (R): H 7.955 7.955 7.739 0.216 RESID 48 (H): N 117.915 117.915 118.740 -0.825 RESID 48 (H): HA 4.225 4.225 4.047 0.178 RESID 48 (H): C 177.097 177.097 177.624 -0.527 RESID 48 (H): CA 59.311 59.311 59.440 -0.129 RESID 48 (H): CB 30.578 30.578 29.802 0.776 RESID 48 (H): H 7.609 7.609 8.228 -0.619 RESID 49 (R): N 116.831 116.831 118.273 -1.442 RESID 49 (R): HA 3.978 3.978 3.890 0.088 RESID 49 (R): C 179.242 179.242 178.698 0.544 RESID 49 (R): CA 59.059 59.059 59.464 -0.405 RESID 49 (R): CB 28.690 28.690 29.973 -1.283 RESID 49 (R): H 7.980 7.980 8.521 -0.541 RESID 50 (A): N 122.916 122.916 122.769 0.147 RESID 50 (A): HA 3.980 3.980 4.178 -0.198 RESID 50 (A): C 181.207 181.207 179.554 1.653 RESID 50 (A): CA 55.041 55.041 54.807 0.234 RESID 50 (A): CB 19.192 19.192 18.498 0.694 RESID 50 (A): H 8.734 8.734 7.820 0.914 RESID 51 (A): N 122.005 122.005 120.545 1.460 RESID 51 (A): HA 4.113 4.113 4.083 0.030 RESID 51 (A): C 179.033 179.033 179.518 -0.485 RESID 51 (A): CA 54.582 54.582 54.703 -0.120 RESID 51 (A): CB 18.019 18.019 18.885 -0.866 RESID 51 (A): H 7.861 7.861 8.141 -0.280 RESID 52 (L): N 117.205 117.205 117.135 0.070 RESID 52 (L): HA 4.258 4.258 4.350 -0.092 RESID 52 (L): C 177.842 177.842 178.400 -0.558 RESID 52 (L): CA 54.623 54.623 56.404 -1.781 RESID 52 (L): CB 41.609 41.609 42.715 -1.106 RESID 52 (L): H 7.277 7.277 8.567 -1.290 RESID 53 (G): N 105.824 105.824 102.739 3.085 RESID 53 (G): C 174.745 174.745 173.160 1.585 RESID 53 (G): CA 45.523 45.523 44.961 0.562 RESID 53 (G): H 7.616 7.616 7.797 -0.181 RESID 54 (A): N 122.086 122.086 123.043 -0.957 RESID 54 (A): HA 4.227 4.227 4.652 -0.425 RESID 54 (A): C 178.035 178.035 175.774 2.261 RESID 54 (A): CA 53.440 53.440 50.970 2.470 RESID 54 (A): CB 19.725 19.725 21.028 -1.303 RESID 54 (A): H 7.637 7.637 8.164 -0.527 RESID 55 (D): N 118.303 118.303 122.365 -4.062 RESID 55 (D): HA 4.746 4.746 4.785 -0.039 RESID 55 (D): C 176.129 176.129 174.829 1.300 RESID 55 (D): CA 52.995 52.995 53.776 -0.781 RESID 55 (D): CB 41.342 41.342 42.064 -0.722 RESID 55 (D): H 8.540 8.540 8.483 0.057 RESID 56 (D): N 116.381 116.381 120.496 -4.115 RESID 56 (D): HA 4.613 4.613 4.618 -0.005 RESID 56 (D): C 175.638 175.638 177.448 -1.810 RESID 56 (D): CA 53.529 53.529 53.961 -0.432 RESID 56 (D): CB 42.053 42.053 42.211 -0.157 RESID 56 (D): H 7.469 7.469 7.875 -0.406 RESID 57 (N): N 118.913 118.913 125.269 -6.356 RESID 57 (N): HA 4.331 4.331 4.317 0.014 RESID 57 (N): C 176.963 176.963 176.615 0.348 RESID 57 (N): CA 57.354 57.354 56.440 0.914 RESID 57 (N): CB 39.296 39.296 38.186 1.110 RESID 57 (N): H 9.033 9.033 8.949 0.084 RESID 58 (D): N 117.610 117.610 120.402 -2.792 RESID 58 (D): HA 4.485 4.485 4.396 0.089 RESID 58 (D): C 178.944 178.944 178.169 0.775 RESID 58 (D): CA 57.621 57.621 56.803 0.818 RESID 58 (D): CB 40.007 40.007 39.932 0.075 RESID 58 (D): H 8.519 8.519 7.892 0.627 RESID 59 (A): N 126.800 126.800 121.570 5.230 RESID 59 (A): HA 3.978 3.978 4.132 -0.154 RESID 59 (A): C 178.974 178.974 179.412 -0.438 RESID 59 (A): CA 55.752 55.752 54.901 0.851 RESID 59 (A): CB 19.103 19.103 18.720 0.383 RESID 59 (A): H 8.067 8.067 7.908 0.159 RESID 60 (V): N 119.673 119.673 117.096 2.577 RESID 60 (V): HA 3.589 3.589 3.845 -0.256 RESID 60 (V): C 179.934 179.934 177.954 1.980 RESID 60 (V): CA 66.745 66.745 65.288 1.457 RESID 60 (V): CB 32.121 32.121 31.222 0.899 RESID 61 (K): N 119.673 119.673 120.666 -0.993 RESID 61 (K): HA 4.202 4.202 4.214 -0.012 RESID 61 (K): C 180.135 180.135 179.144 0.991 RESID 61 (K): CA 59.437 59.437 59.166 0.271 RESID 61 (K): CB 32.357 32.357 32.067 0.290 RESID 61 (K): H 8.383 8.383 8.520 -0.137 RESID 62 (F): N 122.324 122.324 121.676 0.648 RESID 62 (F): HA 4.334 4.334 4.355 -0.021 RESID 62 (F): C 177.038 177.038 176.760 0.278 RESID 62 (F): CA 62.691 62.691 61.662 1.029 RESID 62 (F): CB 39.207 39.207 39.185 0.022 RESID 62 (F): H 8.510 8.510 7.685 0.825 RESID 63 (R): N 119.741 119.741 119.632 0.109 RESID 63 (R): HA 4.074 4.074 3.986 0.088 RESID 63 (R): C 178.586 178.586 178.886 -0.300 RESID 63 (R): CA 61.179 61.179 59.146 2.033 RESID 63 (R): CB 30.756 30.756 29.469 1.287 RESID 63 (R): H 8.724 8.724 8.775 -0.051 RESID 64 (S): N 113.962 113.962 116.789 -2.827 RESID 64 (S): HA 4.324 4.324 4.157 0.167 RESID 64 (S): C 177.297 177.297 175.816 1.481 RESID 64 (S): CA 61.550 61.550 61.146 0.404 RESID 64 (S): CB 62.316 62.316 62.548 -0.232 RESID 64 (S): H 8.224 8.224 8.392 -0.168 RESID 65 (W): N 123.490 123.490 123.661 -0.171 RESID 65 (W): HA 4.153 4.153 4.637 -0.484 RESID 65 (W): C 178.318 178.318 177.911 0.407 RESID 65 (W): CA 61.712 61.712 58.990 2.722 RESID 65 (W): CB 27.287 27.287 29.741 -2.454 RESID 65 (W): H 8.054 8.054 7.393 0.661 RESID 66 (W): N 122.351 122.351 121.418 0.933 RESID 66 (W): HA 3.088 3.088 3.297 -0.209 RESID 66 (W): C 178.959 178.959 176.232 2.727 RESID 66 (W): CA 60.253 60.253 58.472 1.781 RESID 66 (W): CB 29.510 29.510 29.849 -0.340 RESID 66 (W): H 9.333 9.333 8.692 0.641 RESID 67 (N): N 115.529 115.529 116.023 -0.494 RESID 67 (N): HA 4.376 4.376 4.453 -0.077 RESID 67 (N): C 176.591 176.591 175.603 0.988 RESID 67 (N): CA 55.308 55.308 55.106 0.202 RESID 67 (N): CB 38.495 38.495 37.940 0.555 RESID 67 (N): H 8.586 8.586 8.512 0.074 RESID 68 (S): N 114.677 114.677 112.718 1.959 RESID 68 (S): HA 4.332 4.332 4.424 -0.092 RESID 68 (S): C 174.581 174.581 174.727 -0.146 RESID 68 (S): CA 59.578 59.578 59.059 0.518 RESID 68 (S): CB 63.670 63.670 63.797 -0.127 RESID 68 (S): H 7.600 7.600 7.439 0.161 RESID 69 (R): N 121.618 121.618 118.533 3.085 RESID 69 (R): HA 3.879 3.879 4.386 -0.507 RESID 69 (R): C 176.963 176.963 177.166 -0.203 RESID 69 (R): CA 57.087 57.087 57.107 -0.020 RESID 69 (R): CB 29.955 29.955 30.789 -0.834 RESID 69 (R): H 6.992 6.992 7.138 -0.146 RESID 70 (T): N 114.140 114.140 114.055 0.085 RESID 70 (T): HA 4.030 4.030 4.021 0.009 RESID 70 (T): C 174.506 174.506 174.022 0.484 RESID 70 (T): CA 62.513 62.513 62.222 0.291 RESID 70 (T): CB 69.378 69.378 69.216 0.162 RESID 71 (K): N 123.490 123.490 116.636 6.854 RESID 71 (K): HA 4.187 4.187 3.909 0.278 RESID 71 (K): C 176.531 176.531 176.235 0.296 RESID 71 (K): CA 56.286 56.286 56.673 -0.387 RESID 71 (K): CB 32.624 32.624 30.017 2.607 RESID 71 (K): H 8.051 8.051 7.768 0.283 RESID 72 (M): N 121.388 121.388 114.512 6.876 RESID 72 (M): HA 4.376 4.376 4.293 0.083 RESID 72 (M): C 176.115 176.115 176.044 0.071 RESID 72 (M): CA 55.397 55.397 57.901 -2.504 RESID 72 (M): CB 32.446 32.446 31.522 0.924 RESID 72 (M): H 8.305 8.305 7.896 0.409 RESID 73 (A): N 124.890 124.890 122.300 2.590 RESID 73 (A): HA 4.229 4.229 4.350 -0.121 RESID 73 (A): C 177.499 177.499 177.285 0.214 RESID 73 (A): CA 52.639 52.639 52.307 0.332 RESID 73 (A): CB 19.103 19.103 18.513 0.590 RESID 73 (A): H 8.272 8.272 8.378 -0.106 RESID 74 (N): N 117.940 117.940 121.464 -3.524 RESID 74 (N): HA 4.630 4.630 4.499 0.131 RESID 74 (N): C 174.893 174.893 175.155 -0.262 RESID 74 (N): CA 53.084 53.084 53.737 -0.653 RESID 74 (N): CB 39.118 39.118 37.377 1.741 RESID 74 (N): H 8.408 8.408 8.952 -0.544 RESID 75 (D): N 120.439 120.439 115.270 5.169 RESID 75 (D): HA 4.542 4.542 4.179 0.363 RESID 75 (D): C 175.861 175.861 175.206 0.655 RESID 75 (D): CA 54.240 54.240 55.595 -1.355 RESID 75 (D): CB 41.075 41.075 40.011 1.064 RESID 75 (D): H 8.298 8.298 8.473 -0.175 N HA C CA CB H RESID 12 (Y): 3.657 -0.518 1.594 1.519 -2.059 0.278 RESID 13 (R): 3.931 -0.130 1.657 0.126 -2.406 -0.220 RESID 14 (G): -3.146 ----- 0.731 -0.085 ----- -1.196 RESID 15 (R): 3.879 -0.272 1.323 1.437 -0.154 0.561 RESID 16 (G): 1.620 ----- -0.493 0.605 ----- 0.020 RESID 17 (V): 1.134 -0.035 -0.648 -0.621 0.537 ----- RESID 18 (A): -0.325 0.224 0.405 0.208 0.125 0.074 RESID 19 (L): 5.303 0.561 0.567 -1.403 2.012 0.465 RESID 20 (T): 0.293 0.261 2.472 -1.065 0.633 ----- RESID 21 (D): 0.220 0.049 0.500 -0.840 -1.233 0.017 RESID 22 (D): -2.390 0.008 0.473 0.010 -0.427 -0.247 RESID 23 (E): 0.678 -0.088 -0.152 0.004 0.793 -0.799 RESID 24 (Y): -0.049 0.399 -0.051 0.820 -0.063 0.973 RESID 25 (D): 0.227 0.075 0.021 -0.646 -0.535 0.418 RESID 26 (E): 2.049 -0.157 -1.181 1.128 0.758 -0.113 RESID 27 (W): -0.180 -0.167 0.728 -1.093 2.076 0.065 RESID 28 (R): -0.094 0.005 1.355 -1.004 0.337 0.698 RESID 29 (E): 1.821 -0.036 0.483 -0.286 -0.269 0.909 RESID 30 (H): 2.507 -1.266 -1.305 0.894 -2.275 0.123 RESID 31 (N): -0.091 -0.030 1.161 -0.767 -1.377 -0.825 RESID 32 (A): -1.085 0.135 0.841 -0.208 -0.309 0.710 RESID 33 (S): -1.166 -0.111 ----- -0.028 0.073 0.163 RESID 34 (R): ----- 0.016 -0.699 0.838 ----- ----- RESID 35 (K): 1.921 -0.073 -0.483 -0.056 -0.754 -0.138 RESID 36 (L): 2.809 0.089 -0.984 -0.378 3.856 0.964 RESID 37 (D): 0.430 -0.432 0.449 -0.958 -0.167 0.178 RESID 38 (L): -3.529 -0.340 4.432 2.001 -2.163 -0.435 RESID 39 (S): 6.810 -0.224 -0.558 0.432 -0.272 0.344 RESID 40 (V): -0.827 0.572 0.107 0.864 0.194 ----- RESID 41 (E): 0.057 0.001 0.603 0.699 -0.256 0.157 RESID 42 (D): 1.134 0.115 1.350 0.499 -0.365 0.461 RESID 43 (F): 1.602 -0.064 -1.121 0.024 0.584 1.118 RESID 44 (L): 1.298 -0.270 1.665 -0.054 0.455 0.107 RESID 45 (M): -0.448 0.053 -0.483 -0.886 -0.371 -0.160 RESID 46 (L): 3.885 0.145 -2.493 0.150 1.339 -0.088 RESID 47 (R): 0.383 -0.845 0.412 -1.247 0.405 0.216 RESID 48 (H): -0.825 0.178 -0.527 -0.129 0.776 -0.619 RESID 49 (R): -1.442 0.088 0.544 -0.405 -1.283 -0.541 RESID 50 (A): 0.147 -0.198 1.653 0.234 0.694 0.914 RESID 51 (A): 1.460 0.030 -0.485 -0.120 -0.866 -0.280 RESID 52 (L): 0.070 -0.092 -0.558 -1.781 -1.106 -1.290 RESID 53 (G): 3.085 ----- 1.585 0.562 ----- -0.181 RESID 54 (A): -0.957 -0.425 2.261 2.470 -1.303 -0.527 RESID 55 (D): -4.062 -0.039 1.300 -0.781 -0.722 0.057 RESID 56 (D): -4.115 -0.005 -1.810 -0.432 -0.157 -0.406 RESID 57 (N): -6.356 0.014 0.348 0.914 1.110 0.084 RESID 58 (D): -2.792 0.089 0.775 0.818 0.075 0.627 RESID 59 (A): 5.230 -0.154 -0.438 0.851 0.383 0.159 RESID 60 (V): 2.577 -0.256 1.980 1.457 0.899 ----- RESID 61 (K): -0.993 -0.012 0.991 0.271 0.290 -0.137 RESID 62 (F): 0.648 -0.021 0.278 1.029 0.022 0.825 RESID 63 (R): 0.109 0.088 -0.300 2.033 1.287 -0.051 RESID 64 (S): -2.827 0.167 1.481 0.404 -0.232 -0.168 RESID 65 (W): -0.171 -0.484 0.407 2.722 -2.454 0.661 RESID 66 (W): 0.933 -0.209 2.727 1.781 -0.340 0.641 RESID 67 (N): -0.494 -0.077 0.988 0.202 0.555 0.074 RESID 68 (S): 1.959 -0.092 -0.146 0.518 -0.127 0.161 RESID 69 (R): 3.085 -0.507 -0.203 -0.020 -0.834 -0.146 RESID 70 (T): 0.085 0.009 0.484 0.291 0.162 ----- RESID 71 (K): 6.854 0.278 0.296 -0.387 2.607 0.283 RESID 72 (M): 6.876 0.083 0.071 -2.504 0.924 0.409 RESID 73 (A): 2.590 -0.121 0.214 0.332 0.590 -0.106 RESID 74 (N): -3.524 0.131 -0.262 -0.653 1.741 -0.544 RESID 75 (D): 5.169 0.363 0.655 -1.355 1.064 -0.175 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 64 Average Difference: -0.748 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 68 Average Difference: 0.050 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 64 Average Difference: -0.455 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 65 Average Difference: -0.165 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 61 Average Difference: -0.023 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 58 Average Difference: -0.078 +/- 0.519 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.047 1.358 RESID 11 (T): HA 4.246 4.246 4.264 -0.018 RESID 11 (T): C 174.586 174.586 172.575 2.011 RESID 11 (T): CA 62.246 62.246 60.267 1.979 RESID 11 (T): CB 69.310 69.310 70.908 -1.598 RESID 12 (Y): N 123.008 123.008 119.259 3.749 RESID 12 (Y): HA 4.395 4.395 5.056 -0.661 RESID 12 (Y): C 176.070 176.070 174.300 1.770 RESID 12 (Y): CA 58.510 58.510 56.590 1.919 RESID 12 (Y): CB 38.584 38.584 40.637 -2.053 RESID 12 (Y): H 8.274 8.274 8.098 0.176 RESID 13 (R): N 123.852 123.852 119.697 4.155 RESID 13 (R): HA 4.250 4.250 4.370 -0.120 RESID 13 (R): C 176.829 176.829 175.461 1.368 RESID 13 (R): CA 56.375 56.375 56.143 0.232 RESID 13 (R): CB 30.489 30.489 32.730 -2.240 RESID 13 (R): H 8.371 8.371 8.622 -0.251 RESID 14 (G): N 108.394 108.394 110.761 -2.367 RESID 14 (G): C 173.911 173.911 173.977 -0.066 RESID 14 (G): CA 45.167 45.167 45.678 -0.511 RESID 14 (G): H 7.646 7.646 8.485 -0.839 RESID 15 (R): N 121.238 121.238 117.791 3.447 RESID 15 (R): HA 4.266 4.266 4.425 -0.159 RESID 15 (R): C 177.053 177.053 176.118 0.935 RESID 15 (R): CA 56.286 56.286 55.011 1.275 RESID 15 (R): CB 30.578 30.578 29.805 0.772 RESID 15 (R): H 8.568 8.568 7.953 0.615 RESID 16 (G): N 110.085 110.085 109.209 0.876 RESID 16 (G): C 173.911 173.911 175.285 -1.374 RESID 16 (G): CA 45.523 45.523 45.191 0.332 RESID 16 (G): H 8.525 8.525 8.410 0.115 RESID 17 (V): N 119.300 119.300 115.606 3.694 RESID 17 (V): HA 4.049 4.049 4.036 0.013 RESID 17 (V): C 175.147 175.147 176.048 -0.901 RESID 17 (V): CA 61.890 61.890 62.958 -1.068 RESID 17 (V): CB 32.713 32.713 32.115 0.598 RESID 18 (A): N 128.131 128.131 129.554 -1.423 RESID 18 (A): HA 4.334 4.334 4.068 0.266 RESID 18 (A): C 177.082 177.082 176.878 0.204 RESID 18 (A): CA 52.016 52.016 51.886 0.130 RESID 18 (A): CB 19.014 19.014 19.081 -0.067 RESID 18 (A): H 8.367 8.367 8.308 0.059 RESID 19 (L): N 122.503 122.503 117.603 4.900 RESID 19 (L): HA 4.638 4.638 4.095 0.543 RESID 19 (L): C 177.058 177.058 176.503 0.555 RESID 19 (L): CA 54.596 54.596 55.494 -0.898 RESID 19 (L): CB 43.832 43.832 42.171 1.661 RESID 19 (L): H 8.160 8.160 7.618 0.542 RESID 20 (T): N 115.199 115.199 114.659 0.540 RESID 20 (T): HA 4.524 4.524 4.288 0.236 RESID 20 (T): C 177.950 177.950 176.013 1.937 RESID 20 (T): CA 61.001 61.001 62.268 -1.267 RESID 20 (T): CB 70.697 70.697 70.231 0.466 RESID 21 (D): N 121.413 121.413 121.465 -0.052 RESID 21 (D): HA 4.516 4.516 4.384 0.132 RESID 21 (D): C 178.378 178.378 177.981 0.397 RESID 21 (D): CA 57.798 57.798 57.540 0.258 RESID 21 (D): CB 39.918 39.918 40.638 -0.720 RESID 21 (D): H 8.962 8.962 8.806 0.156 RESID 22 (D): N 117.981 117.981 120.626 -2.645 RESID 22 (D): HA 4.556 4.556 4.533 0.023 RESID 22 (D): C 178.869 178.869 178.204 0.665 RESID 22 (D): CA 57.709 57.709 56.772 0.937 RESID 22 (D): CB 40.274 40.274 41.476 -1.202 RESID 22 (D): H 8.467 8.467 8.210 0.257 RESID 23 (E): N 120.900 120.900 120.747 0.153 RESID 23 (E): HA 4.178 4.178 4.193 -0.015 RESID 23 (E): C 178.452 178.452 178.687 -0.235 RESID 23 (E): CA 59.667 59.667 59.480 0.187 RESID 23 (E): CB 30.688 30.688 29.709 0.979 RESID 23 (E): H 7.933 7.933 8.706 -0.773 RESID 24 (Y): N 119.764 119.764 119.941 -0.177 RESID 24 (Y): HA 4.323 4.323 3.878 0.445 RESID 24 (Y): C 177.589 177.589 177.455 0.134 RESID 24 (Y): CA 62.498 62.498 61.779 0.720 RESID 24 (Y): CB 38.479 38.479 38.525 -0.046 RESID 24 (Y): H 8.539 8.539 7.593 0.946 RESID 25 (D): N 119.296 119.296 118.337 0.959 RESID 25 (D): HA 4.476 4.476 4.420 0.056 RESID 25 (D): C 179.078 179.078 178.906 0.172 RESID 25 (D): CA 57.532 57.532 58.135 -0.603 RESID 25 (D): CB 40.181 40.181 40.729 -0.548 RESID 25 (D): H 8.369 8.369 8.164 0.205 RESID 26 (E): N 121.770 121.770 119.235 2.535 RESID 26 (E): HA 4.205 4.205 4.295 -0.090 RESID 26 (E): C 177.514 177.514 178.708 -1.194 RESID 26 (E): CA 59.400 59.400 58.446 0.954 RESID 26 (E): CB 30.777 30.777 29.394 1.383 RESID 26 (E): H 8.356 8.356 8.454 -0.098 RESID 27 (W): N 122.248 122.248 121.886 0.362 RESID 27 (W): HA 4.178 4.178 4.213 -0.035 RESID 27 (W): C 177.873 177.873 177.292 0.581 RESID 27 (W): CA 59.885 59.885 60.813 -0.928 RESID 27 (W): CB 30.578 30.578 28.365 2.213 RESID 27 (W): H 8.314 8.314 8.106 0.208 RESID 28 (R): N 117.274 117.274 117.647 -0.373 RESID 28 (R): HA 3.070 3.070 3.065 0.005 RESID 28 (R): C 179.775 179.775 178.452 1.323 RESID 28 (R): CA 58.421 58.421 59.386 -0.965 RESID 28 (R): CB 29.734 29.734 29.422 0.312 RESID 28 (R): H 7.974 7.974 7.285 0.689 RESID 29 (E): N 121.770 121.770 119.708 2.062 RESID 29 (E): HA 4.049 4.049 4.079 -0.030 RESID 29 (E): C 178.720 178.720 178.276 0.444 RESID 29 (E): CA 58.955 58.955 59.191 -0.236 RESID 29 (E): CB 29.511 29.511 29.754 -0.243 RESID 29 (E): H 8.591 8.591 7.641 0.950 RESID 30 (H): N 121.863 121.863 119.832 2.031 RESID 30 (H): HA 3.135 3.135 4.376 -1.241 RESID 30 (H): C 176.308 176.308 177.662 -1.354 RESID 30 (H): CA 60.253 60.253 59.405 0.848 RESID 30 (H): CB 27.869 27.869 30.104 -2.235 RESID 30 (H): H 8.723 8.723 8.511 0.212 RESID 31 (N): N 117.257 117.257 117.351 -0.094 RESID 31 (N): HA 4.056 4.056 4.089 -0.033 RESID 31 (N): C 178.035 178.035 177.175 0.860 RESID 31 (N): CA 55.179 55.179 56.069 -0.889 RESID 31 (N): CB 36.823 36.823 37.754 -0.931 RESID 31 (N): H 7.405 7.405 8.010 -0.605 RESID 32 (A): N 120.650 120.650 122.161 -1.511 RESID 32 (A): HA 4.065 4.065 3.989 0.076 RESID 32 (A): C 180.463 180.463 180.217 0.246 RESID 32 (A): CA 54.685 54.685 54.966 -0.281 RESID 32 (A): CB 18.213 18.213 18.374 -0.161 RESID 32 (A): H 7.905 7.905 7.284 0.621 RESID 33 (S): N 112.890 112.890 115.148 -2.258 RESID 33 (S): HA 4.205 4.205 4.275 -0.070 RESID 33 (S): CA 61.074 61.074 60.818 0.256 RESID 33 (S): CB 63.834 63.834 63.661 0.173 RESID 33 (S): H 8.569 8.569 8.620 -0.051 RESID 34 (R): HA 4.161 4.161 4.152 0.009 RESID 34 (R): C 174.641 174.641 175.673 -1.032 RESID 34 (R): CA 56.019 56.019 54.645 1.374 RESID 35 (K): N 117.509 117.509 117.311 0.198 RESID 35 (K): HA 3.888 3.888 3.902 -0.014 RESID 35 (K): C 175.501 175.501 175.896 -0.395 RESID 35 (K): CA 57.087 57.087 56.947 0.140 RESID 35 (K): CB 28.710 28.710 29.614 -0.904 RESID 35 (K): H 7.492 7.492 7.671 -0.179 RESID 36 (L): N 118.727 118.727 115.217 3.510 RESID 36 (L): HA 4.595 4.595 4.607 -0.012 RESID 36 (L): C 175.281 175.281 175.411 -0.130 RESID 36 (L): CA 52.791 52.791 52.939 -0.148 RESID 36 (L): CB 46.374 46.374 44.683 1.691 RESID 36 (L): H 8.165 8.165 7.592 0.573 RESID 37 (D): N 121.035 121.035 119.998 1.037 RESID 37 (D): HA 4.740 4.740 4.974 -0.234 RESID 37 (D): C 175.921 175.921 175.213 0.708 RESID 37 (D): CA 52.791 52.791 53.676 -0.885 RESID 37 (D): CB 41.300 41.300 41.553 -0.253 RESID 37 (D): H 8.403 8.403 7.984 0.419 RESID 38 (L): N 119.070 119.070 120.782 -1.712 RESID 38 (L): HA 4.661 4.661 4.992 -0.331 RESID 38 (L): C 180.209 180.209 176.095 4.114 RESID 38 (L): CA 55.308 55.308 53.180 2.128 RESID 38 (L): CB 43.210 43.210 45.494 -2.284 RESID 38 (L): H 7.515 7.515 9.087 -1.572 RESID 39 (S): N 122.093 122.093 115.954 6.139 RESID 39 (S): HA 4.663 4.663 4.899 -0.236 RESID 39 (S): C 174.730 174.730 175.316 -0.586 RESID 39 (S): CA 57.343 57.343 57.805 -0.462 RESID 39 (S): CB 64.879 64.879 64.328 0.551 RESID 39 (S): H 9.706 9.706 8.345 1.361 RESID 40 (V): N 122.917 122.917 123.310 -0.393 RESID 40 (V): HA 2.668 2.668 2.153 0.515 RESID 40 (V): C 177.187 177.187 177.070 0.117 RESID 40 (V): CA 66.372 66.372 66.187 0.185 RESID 40 (V): CB 30.853 30.853 30.937 -0.084 RESID 41 (E): N 118.661 118.661 119.860 -1.199 RESID 41 (E): HA 3.815 3.815 3.764 0.051 RESID 41 (E): C 179.108 179.108 178.079 1.029 RESID 41 (E): CA 60.734 60.734 60.592 0.142 RESID 41 (E): CB 28.888 28.888 28.751 0.137 RESID 41 (E): H 8.725 8.725 8.692 0.033 RESID 42 (D): N 120.291 120.291 119.192 1.099 RESID 42 (D): HA 4.424 4.424 4.314 0.110 RESID 42 (D): C 179.703 179.703 178.352 1.351 RESID 42 (D): CA 57.443 57.443 57.633 -0.190 RESID 42 (D): CB 40.007 40.007 40.219 -0.212 RESID 42 (D): H 7.979 7.979 8.300 -0.321 RESID 43 (F): N 123.091 123.091 120.978 2.113 RESID 43 (F): HA 4.010 4.010 4.012 -0.002 RESID 43 (F): C 175.459 175.459 176.431 -0.972 RESID 43 (F): CA 61.148 61.148 61.258 -0.110 RESID 43 (F): CB 39.733 39.733 39.218 0.515 RESID 43 (F): H 8.656 8.656 7.537 1.119 RESID 44 (L): N 119.965 119.965 118.770 1.195 RESID 44 (L): HA 3.430 3.430 3.712 -0.282 RESID 44 (L): C 180.537 180.537 178.977 1.560 RESID 44 (L): CA 57.716 57.716 57.806 -0.090 RESID 44 (L): CB 41.225 41.225 40.682 0.543 RESID 44 (L): H 8.702 8.702 8.722 -0.020 RESID 45 (M): N 118.100 118.100 118.293 -0.193 RESID 45 (M): HA 4.117 4.117 3.961 0.156 RESID 45 (M): C 178.274 178.274 178.739 -0.465 RESID 45 (M): CA 58.421 58.421 59.353 -0.932 RESID 45 (M): CB 32.268 32.268 32.583 -0.315 RESID 45 (M): H 7.829 7.829 8.079 -0.250 RESID 46 (L): N 123.359 123.359 118.622 4.737 RESID 46 (L): HA 3.842 3.842 3.691 0.151 RESID 46 (L): C 176.531 176.531 178.938 -2.407 RESID 46 (L): CA 57.618 57.618 57.592 0.026 RESID 46 (L): CB 41.793 41.793 40.438 1.355 RESID 46 (L): H 7.659 7.659 7.599 0.060 RESID 47 (R): N 118.271 118.271 116.418 1.853 RESID 47 (R): HA 2.751 2.751 4.039 -1.288 RESID 47 (R): C 178.363 178.363 178.562 -0.199 RESID 47 (R): CA 58.004 58.004 58.447 -0.443 RESID 47 (R): CB 30.107 30.107 29.026 1.081 RESID 47 (R): H 7.955 7.955 7.616 0.339 RESID 48 (H): N 117.915 117.915 120.585 -2.670 RESID 48 (H): HA 4.225 4.225 4.075 0.150 RESID 48 (H): C 177.097 177.097 177.512 -0.415 RESID 48 (H): CA 59.311 59.311 59.290 0.021 RESID 48 (H): CB 30.578 30.578 29.960 0.618 RESID 48 (H): H 7.609 7.609 8.292 -0.683 RESID 49 (R): N 116.831 116.831 117.970 -1.139 RESID 49 (R): HA 3.978 3.978 3.896 0.082 RESID 49 (R): C 179.242 179.242 178.804 0.438 RESID 49 (R): CA 59.059 59.059 59.565 -0.506 RESID 49 (R): CB 28.690 28.690 29.942 -1.252 RESID 49 (R): H 7.980 7.980 8.606 -0.626 RESID 50 (A): N 122.916 122.916 122.461 0.455 RESID 50 (A): HA 3.980 3.980 4.111 -0.131 RESID 50 (A): C 181.207 181.207 179.268 1.939 RESID 50 (A): CA 55.041 55.041 54.772 0.269 RESID 50 (A): CB 19.192 19.192 18.420 0.772 RESID 50 (A): H 8.734 8.734 7.501 1.233 RESID 51 (A): N 122.005 122.005 120.421 1.584 RESID 51 (A): HA 4.113 4.113 4.136 -0.023 RESID 51 (A): C 179.033 179.033 179.294 -0.261 RESID 51 (A): CA 54.582 54.582 54.352 0.230 RESID 51 (A): CB 18.019 18.019 18.949 -0.930 RESID 51 (A): H 7.861 7.861 8.056 -0.195 RESID 52 (L): N 117.205 117.205 117.110 0.095 RESID 52 (L): HA 4.258 4.258 4.376 -0.118 RESID 52 (L): C 177.842 177.842 178.213 -0.371 RESID 52 (L): CA 54.623 54.623 56.207 -1.584 RESID 52 (L): CB 41.609 41.609 42.710 -1.101 RESID 52 (L): H 7.277 7.277 8.492 -1.215 RESID 53 (G): N 105.824 105.824 103.357 2.467 RESID 53 (G): C 174.745 174.745 173.018 1.727 RESID 53 (G): CA 45.523 45.523 45.056 0.466 RESID 53 (G): H 7.616 7.616 7.774 -0.158 RESID 54 (A): N 122.086 122.086 123.572 -1.486 RESID 54 (A): HA 4.227 4.227 4.748 -0.521 RESID 54 (A): C 178.035 178.035 175.569 2.466 RESID 54 (A): CA 53.440 53.440 50.917 2.523 RESID 54 (A): CB 19.725 19.725 21.343 -1.618 RESID 54 (A): H 7.637 7.637 7.944 -0.307 RESID 55 (D): N 118.303 118.303 120.443 -2.140 RESID 55 (D): HA 4.746 4.746 4.653 0.093 RESID 55 (D): C 176.129 176.129 174.652 1.477 RESID 55 (D): CA 52.995 52.995 52.783 0.212 RESID 55 (D): CB 41.342 41.342 41.604 -0.262 RESID 55 (D): H 8.540 8.540 8.388 0.152 RESID 56 (D): N 116.381 116.381 121.341 -4.960 RESID 56 (D): HA 4.613 4.613 4.483 0.130 RESID 56 (D): C 175.638 175.638 177.830 -2.192 RESID 56 (D): CA 53.529 53.529 54.720 -1.191 RESID 56 (D): CB 42.053 42.053 42.011 0.042 RESID 56 (D): H 7.469 7.469 8.061 -0.592 RESID 57 (N): N 118.913 118.913 124.944 -6.031 RESID 57 (N): HA 4.331 4.331 4.348 -0.017 RESID 57 (N): C 176.963 176.963 176.767 0.196 RESID 57 (N): CA 57.354 57.354 56.201 1.153 RESID 57 (N): CB 39.296 39.296 38.032 1.264 RESID 57 (N): H 9.033 9.033 8.834 0.199 RESID 58 (D): N 117.610 117.610 121.762 -4.152 RESID 58 (D): HA 4.485 4.485 4.442 0.043 RESID 58 (D): C 178.944 178.944 178.011 0.933 RESID 58 (D): CA 57.621 57.621 57.547 0.074 RESID 58 (D): CB 40.007 40.007 40.572 -0.565 RESID 58 (D): H 8.519 8.519 8.168 0.351 RESID 59 (A): N 126.800 126.800 121.986 4.814 RESID 59 (A): HA 3.978 3.978 4.059 -0.081 RESID 59 (A): C 178.974 178.974 179.456 -0.482 RESID 59 (A): CA 55.752 55.752 55.293 0.459 RESID 59 (A): CB 19.103 19.103 18.626 0.477 RESID 59 (A): H 8.067 8.067 7.727 0.340 RESID 60 (V): N 119.673 119.673 116.680 2.993 RESID 60 (V): HA 3.589 3.589 3.794 -0.205 RESID 60 (V): C 179.934 179.934 177.497 2.437 RESID 60 (V): CA 66.745 66.745 65.835 0.910 RESID 60 (V): CB 32.121 32.121 31.272 0.849 RESID 61 (K): N 119.673 119.673 121.549 -1.876 RESID 61 (K): HA 4.202 4.202 4.100 0.102 RESID 61 (K): C 180.135 180.135 178.978 1.157 RESID 61 (K): CA 59.437 59.437 59.433 0.004 RESID 61 (K): CB 32.357 32.357 32.130 0.227 RESID 61 (K): H 8.383 8.383 8.404 -0.021 RESID 62 (F): N 122.324 122.324 122.437 -0.113 RESID 62 (F): HA 4.334 4.334 4.287 0.047 RESID 62 (F): C 177.038 177.038 176.937 0.101 RESID 62 (F): CA 62.691 62.691 61.477 1.214 RESID 62 (F): CB 39.207 39.207 39.348 -0.141 RESID 62 (F): H 8.510 8.510 8.647 -0.137 RESID 63 (R): N 119.741 119.741 120.729 -0.988 RESID 63 (R): HA 4.074 4.074 3.859 0.215 RESID 63 (R): C 178.586 178.586 178.555 0.031 RESID 63 (R): CA 61.179 61.179 59.239 1.940 RESID 63 (R): CB 30.756 30.756 29.440 1.316 RESID 63 (R): H 8.724 8.724 8.672 0.052 RESID 64 (S): N 113.962 113.962 115.548 -1.586 RESID 64 (S): HA 4.324 4.324 4.187 0.137 RESID 64 (S): C 177.297 177.297 176.423 0.874 RESID 64 (S): CA 61.550 61.550 62.584 -1.034 RESID 64 (S): CB 62.316 62.316 62.856 -0.540 RESID 64 (S): H 8.224 8.224 8.524 -0.300 RESID 65 (W): N 123.490 123.490 123.092 0.398 RESID 65 (W): HA 4.153 4.153 4.456 -0.303 RESID 65 (W): C 178.318 178.318 178.559 -0.241 RESID 65 (W): CA 61.712 61.712 60.705 1.007 RESID 65 (W): CB 27.287 27.287 29.320 -2.033 RESID 65 (W): H 8.054 8.054 8.016 0.038 RESID 66 (W): N 122.351 122.351 120.449 1.902 RESID 66 (W): HA 3.088 3.088 3.019 0.069 RESID 66 (W): C 178.959 178.959 176.709 2.250 RESID 66 (W): CA 60.253 60.253 58.888 1.365 RESID 66 (W): CB 29.510 29.510 29.213 0.297 RESID 66 (W): H 9.333 9.333 8.782 0.551 RESID 67 (N): N 115.529 115.529 115.748 -0.219 RESID 67 (N): HA 4.376 4.376 4.544 -0.168 RESID 67 (N): C 176.591 176.591 175.546 1.045 RESID 67 (N): CA 55.308 55.308 55.136 0.172 RESID 67 (N): CB 38.495 38.495 38.609 -0.114 RESID 67 (N): H 8.586 8.586 8.301 0.285 RESID 68 (S): N 114.677 114.677 113.897 0.780 RESID 68 (S): HA 4.332 4.332 4.414 -0.082 RESID 68 (S): C 174.581 174.581 174.262 0.319 RESID 68 (S): CA 59.578 59.578 59.903 -0.325 RESID 68 (S): CB 63.670 63.670 63.778 -0.108 RESID 68 (S): H 7.600 7.600 7.609 -0.009 RESID 69 (R): N 121.618 121.618 118.979 2.639 RESID 69 (R): HA 3.879 3.879 4.387 -0.508 RESID 69 (R): C 176.963 176.963 177.054 -0.091 RESID 69 (R): CA 57.087 57.087 57.364 -0.277 RESID 69 (R): CB 29.955 29.955 30.527 -0.573 RESID 69 (R): H 6.992 6.992 7.184 -0.192 RESID 70 (T): N 114.140 114.140 114.617 -0.477 RESID 70 (T): HA 4.030 4.030 3.989 0.041 RESID 70 (T): C 174.506 174.506 173.571 0.935 RESID 70 (T): CA 62.513 62.513 61.929 0.584 RESID 70 (T): CB 69.378 69.378 69.020 0.358 RESID 71 (K): N 123.490 123.490 119.220 4.270 RESID 71 (K): HA 4.187 4.187 3.822 0.365 RESID 71 (K): C 176.531 176.531 175.456 1.075 RESID 71 (K): CA 56.286 56.286 56.394 -0.108 RESID 71 (K): CB 32.624 32.624 30.809 1.815 RESID 71 (K): H 8.051 8.051 7.629 0.422 RESID 72 (M): N 121.388 121.388 115.032 6.356 RESID 72 (M): HA 4.376 4.376 4.498 -0.122 RESID 72 (M): C 176.115 176.115 177.527 -1.412 RESID 72 (M): CA 55.397 55.397 57.110 -1.713 RESID 72 (M): CB 32.446 32.446 33.272 -0.826 RESID 72 (M): H 8.305 8.305 7.842 0.463 RESID 73 (A): N 124.890 124.890 122.991 1.899 RESID 73 (A): HA 4.229 4.229 4.856 -0.627 RESID 73 (A): C 177.499 177.499 176.840 0.659 RESID 73 (A): CA 52.639 52.639 50.587 2.052 RESID 73 (A): CB 19.103 19.103 18.519 0.584 RESID 73 (A): H 8.272 8.272 8.796 -0.524 RESID 74 (N): N 117.940 117.940 123.704 -5.764 RESID 74 (N): HA 4.630 4.630 4.570 0.060 RESID 74 (N): C 174.893 174.893 174.443 0.450 RESID 74 (N): CA 53.084 53.084 54.482 -1.398 RESID 74 (N): CB 39.118 39.118 37.233 1.885 RESID 74 (N): H 8.408 8.408 8.304 0.104 RESID 75 (D): N 120.439 120.439 112.386 8.053 RESID 75 (D): HA 4.542 4.542 4.199 0.343 RESID 75 (D): C 175.861 175.861 175.202 0.659 RESID 75 (D): CA 54.240 54.240 55.582 -1.342 RESID 75 (D): CB 41.075 41.075 39.250 1.825 RESID 75 (D): H 8.298 8.298 8.416 -0.118 N HA C CA CB H RESID 12 (Y): 3.749 -0.661 1.770 1.919 -2.053 0.176 RESID 13 (R): 4.155 -0.120 1.368 0.232 -2.240 -0.251 RESID 14 (G): -2.367 ----- -0.066 -0.511 ----- -0.839 RESID 15 (R): 3.447 -0.159 0.935 1.275 0.772 0.615 RESID 16 (G): 0.876 ----- -1.374 0.332 ----- 0.115 RESID 17 (V): 3.694 0.013 -0.901 -1.068 0.598 ----- RESID 18 (A): -1.423 0.266 0.204 0.130 -0.067 0.059 RESID 19 (L): 4.900 0.543 0.555 -0.898 1.661 0.542 RESID 20 (T): 0.540 0.236 1.937 -1.267 0.466 ----- RESID 21 (D): -0.052 0.132 0.397 0.258 -0.720 0.156 RESID 22 (D): -2.645 0.023 0.665 0.937 -1.202 0.257 RESID 23 (E): 0.153 -0.015 -0.235 0.187 0.979 -0.773 RESID 24 (Y): -0.177 0.445 0.134 0.720 -0.046 0.946 RESID 25 (D): 0.959 0.056 0.172 -0.603 -0.548 0.205 RESID 26 (E): 2.535 -0.090 -1.194 0.954 1.383 -0.098 RESID 27 (W): 0.362 -0.035 0.581 -0.928 2.213 0.208 RESID 28 (R): -0.373 0.005 1.323 -0.965 0.312 0.689 RESID 29 (E): 2.062 -0.030 0.444 -0.236 -0.243 0.950 RESID 30 (H): 2.031 -1.241 -1.354 0.848 -2.235 0.212 RESID 31 (N): -0.094 -0.033 0.860 -0.889 -0.931 -0.605 RESID 32 (A): -1.511 0.076 0.246 -0.281 -0.161 0.621 RESID 33 (S): -2.258 -0.070 ----- 0.256 0.173 -0.051 RESID 34 (R): ----- 0.009 -1.032 1.374 ----- ----- RESID 35 (K): 0.198 -0.014 -0.395 0.140 -0.904 -0.179 RESID 36 (L): 3.510 -0.012 -0.130 -0.148 1.691 0.573 RESID 37 (D): 1.037 -0.234 0.708 -0.885 -0.253 0.419 RESID 38 (L): -1.712 -0.331 4.114 2.128 -2.284 -1.572 RESID 39 (S): 6.139 -0.236 -0.586 -0.462 0.551 1.361 RESID 40 (V): -0.393 0.515 0.117 0.185 -0.084 ----- RESID 41 (E): -1.199 0.051 1.029 0.142 0.137 0.033 RESID 42 (D): 1.099 0.110 1.351 -0.190 -0.212 -0.321 RESID 43 (F): 2.113 -0.002 -0.972 -0.110 0.515 1.119 RESID 44 (L): 1.195 -0.282 1.560 -0.090 0.543 -0.020 RESID 45 (M): -0.193 0.156 -0.465 -0.932 -0.315 -0.250 RESID 46 (L): 4.737 0.151 -2.407 0.026 1.355 0.060 RESID 47 (R): 1.853 -1.288 -0.199 -0.443 1.081 0.339 RESID 48 (H): -2.670 0.150 -0.415 0.021 0.618 -0.683 RESID 49 (R): -1.139 0.082 0.438 -0.506 -1.252 -0.626 RESID 50 (A): 0.455 -0.131 1.939 0.269 0.772 1.233 RESID 51 (A): 1.584 -0.023 -0.261 0.230 -0.930 -0.195 RESID 52 (L): 0.095 -0.118 -0.371 -1.584 -1.101 -1.215 RESID 53 (G): 2.467 ----- 1.727 0.466 ----- -0.158 RESID 54 (A): -1.486 -0.521 2.466 2.523 -1.618 -0.307 RESID 55 (D): -2.140 0.093 1.477 0.212 -0.262 0.152 RESID 56 (D): -4.960 0.130 -2.192 -1.191 0.042 -0.592 RESID 57 (N): -6.031 -0.017 0.196 1.153 1.264 0.199 RESID 58 (D): -4.152 0.043 0.933 0.074 -0.565 0.351 RESID 59 (A): 4.814 -0.081 -0.482 0.459 0.477 0.340 RESID 60 (V): 2.993 -0.205 2.437 0.910 0.849 ----- RESID 61 (K): -1.876 0.102 1.157 0.004 0.227 -0.021 RESID 62 (F): -0.113 0.047 0.101 1.214 -0.141 -0.137 RESID 63 (R): -0.988 0.215 0.031 1.940 1.316 0.052 RESID 64 (S): -1.586 0.137 0.874 -1.034 -0.540 -0.300 RESID 65 (W): 0.398 -0.303 -0.241 1.007 -2.033 0.038 RESID 66 (W): 1.902 0.069 2.250 1.365 0.297 0.551 RESID 67 (N): -0.219 -0.168 1.045 0.172 -0.114 0.285 RESID 68 (S): 0.780 -0.082 0.319 -0.325 -0.108 -0.009 RESID 69 (R): 2.639 -0.508 -0.091 -0.277 -0.573 -0.192 RESID 70 (T): -0.477 0.041 0.935 0.584 0.358 ----- RESID 71 (K): 4.270 0.365 1.075 -0.108 1.815 0.422 RESID 72 (M): 6.356 -0.122 -1.412 -1.713 -0.826 0.463 RESID 73 (A): 1.899 -0.627 0.659 2.052 0.584 -0.524 RESID 74 (N): -5.764 0.060 0.450 -1.398 1.885 0.104 RESID 75 (D): 8.053 0.343 0.659 -1.342 1.825 -0.118 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 64 Average Difference: -0.678 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 68 Average Difference: 0.040 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 64 Average Difference: -0.420 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 65 Average Difference: -0.128 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 61 Average Difference: -0.010 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 58 Average Difference: -0.066 +/- 0.552 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 116.404 -1.999 RESID 11 (T): HA 4.246 4.246 4.119 0.127 RESID 11 (T): C 174.586 174.586 173.045 1.541 RESID 11 (T): CA 62.246 62.246 60.293 1.953 RESID 11 (T): CB 69.310 69.310 70.940 -1.630 RESID 12 (Y): N 123.008 123.008 118.195 4.813 RESID 12 (Y): HA 4.395 4.395 5.002 -0.607 RESID 12 (Y): C 176.070 176.070 174.075 1.995 RESID 12 (Y): CA 58.510 58.510 56.472 2.038 RESID 12 (Y): CB 38.584 38.584 40.520 -1.936 RESID 12 (Y): H 8.274 8.274 7.925 0.349 RESID 13 (R): N 123.852 123.852 117.666 6.186 RESID 13 (R): HA 4.250 4.250 4.369 -0.119 RESID 13 (R): C 176.829 176.829 176.385 0.444 RESID 13 (R): CA 56.375 56.375 55.222 1.153 RESID 13 (R): CB 30.489 30.489 33.445 -2.956 RESID 13 (R): H 8.371 8.371 8.489 -0.118 RESID 14 (G): N 108.394 108.394 108.847 -0.453 RESID 14 (G): C 173.911 173.911 175.374 -1.463 RESID 14 (G): CA 45.167 45.167 46.113 -0.946 RESID 14 (G): H 7.646 7.646 8.758 -1.112 RESID 15 (R): N 121.238 121.238 126.193 -4.955 RESID 15 (R): HA 4.266 4.266 4.129 0.137 RESID 15 (R): C 177.053 177.053 177.203 -0.150 RESID 15 (R): CA 56.286 56.286 55.420 0.866 RESID 15 (R): CB 30.578 30.578 29.040 1.538 RESID 15 (R): H 8.568 8.568 8.154 0.414 RESID 16 (G): N 110.085 110.085 109.018 1.067 RESID 16 (G): C 173.911 173.911 173.932 -0.021 RESID 16 (G): CA 45.523 45.523 45.709 -0.186 RESID 16 (G): H 8.525 8.525 8.543 -0.018 RESID 17 (V): N 119.300 119.300 115.741 3.559 RESID 17 (V): HA 4.049 4.049 3.835 0.214 RESID 17 (V): C 175.147 175.147 176.109 -0.962 RESID 17 (V): CA 61.890 61.890 62.689 -0.799 RESID 17 (V): CB 32.713 32.713 31.006 1.708 RESID 18 (A): N 128.131 128.131 128.513 -0.382 RESID 18 (A): HA 4.334 4.334 3.868 0.466 RESID 18 (A): C 177.082 177.082 177.106 -0.024 RESID 18 (A): CA 52.016 52.016 52.569 -0.553 RESID 18 (A): CB 19.014 19.014 19.042 -0.028 RESID 18 (A): H 8.367 8.367 8.471 -0.104 RESID 19 (L): N 122.503 122.503 116.681 5.822 RESID 19 (L): HA 4.638 4.638 4.007 0.631 RESID 19 (L): C 177.058 177.058 175.856 1.202 RESID 19 (L): CA 54.596 54.596 55.648 -1.052 RESID 19 (L): CB 43.832 43.832 41.816 2.016 RESID 19 (L): H 8.160 8.160 7.515 0.645 RESID 20 (T): N 115.199 115.199 113.632 1.567 RESID 20 (T): HA 4.524 4.524 4.404 0.120 RESID 20 (T): C 177.950 177.950 175.478 2.472 RESID 20 (T): CA 61.001 61.001 61.118 -0.117 RESID 20 (T): CB 70.697 70.697 70.818 -0.121 RESID 21 (D): N 121.413 121.413 121.852 -0.439 RESID 21 (D): HA 4.516 4.516 4.460 0.056 RESID 21 (D): C 178.378 178.378 177.828 0.550 RESID 21 (D): CA 57.798 57.798 59.050 -1.252 RESID 21 (D): CB 39.918 39.918 41.063 -1.145 RESID 21 (D): H 8.962 8.962 8.914 0.048 RESID 22 (D): N 117.981 117.981 119.849 -1.868 RESID 22 (D): HA 4.556 4.556 4.481 0.075 RESID 22 (D): C 178.869 178.869 178.496 0.373 RESID 22 (D): CA 57.709 57.709 57.961 -0.252 RESID 22 (D): CB 40.274 40.274 40.611 -0.337 RESID 22 (D): H 8.467 8.467 8.557 -0.090 RESID 23 (E): N 120.900 120.900 119.886 1.014 RESID 23 (E): HA 4.178 4.178 4.392 -0.214 RESID 23 (E): C 178.452 178.452 178.665 -0.213 RESID 23 (E): CA 59.667 59.667 59.511 0.156 RESID 23 (E): CB 30.688 30.688 29.293 1.395 RESID 23 (E): H 7.933 7.933 8.883 -0.950 RESID 24 (Y): N 119.764 119.764 119.423 0.341 RESID 24 (Y): HA 4.323 4.323 4.026 0.297 RESID 24 (Y): C 177.589 177.589 177.695 -0.106 RESID 24 (Y): CA 62.498 62.498 61.689 0.809 RESID 24 (Y): CB 38.479 38.479 38.681 -0.202 RESID 24 (Y): H 8.539 8.539 7.728 0.811 RESID 25 (D): N 119.296 119.296 118.466 0.830 RESID 25 (D): HA 4.476 4.476 4.397 0.079 RESID 25 (D): C 179.078 179.078 178.937 0.141 RESID 25 (D): CA 57.532 57.532 57.542 -0.010 RESID 25 (D): CB 40.181 40.181 40.879 -0.698 RESID 25 (D): H 8.369 8.369 7.853 0.516 RESID 26 (E): N 121.770 121.770 119.245 2.525 RESID 26 (E): HA 4.205 4.205 4.306 -0.101 RESID 26 (E): C 177.514 177.514 178.714 -1.200 RESID 26 (E): CA 59.400 59.400 58.793 0.607 RESID 26 (E): CB 30.777 30.777 29.541 1.236 RESID 26 (E): H 8.356 8.356 8.558 -0.202 RESID 27 (W): N 122.248 122.248 121.890 0.358 RESID 27 (W): HA 4.178 4.178 3.858 0.320 RESID 27 (W): C 177.873 177.873 177.252 0.621 RESID 27 (W): CA 59.885 59.885 60.872 -0.987 RESID 27 (W): CB 30.578 30.578 28.180 2.398 RESID 27 (W): H 8.314 8.314 8.184 0.130 RESID 28 (R): N 117.274 117.274 117.014 0.260 RESID 28 (R): HA 3.070 3.070 3.074 -0.004 RESID 28 (R): C 179.775 179.775 178.388 1.387 RESID 28 (R): CA 58.421 58.421 59.397 -0.976 RESID 28 (R): CB 29.734 29.734 29.379 0.355 RESID 28 (R): H 7.974 7.974 7.245 0.729 RESID 29 (E): N 121.770 121.770 120.075 1.695 RESID 29 (E): HA 4.049 4.049 4.110 -0.061 RESID 29 (E): C 178.720 178.720 178.190 0.530 RESID 29 (E): CA 58.955 58.955 59.133 -0.178 RESID 29 (E): CB 29.511 29.511 29.811 -0.300 RESID 29 (E): H 8.591 8.591 7.640 0.951 RESID 30 (H): N 121.863 121.863 120.289 1.574 RESID 30 (H): HA 3.135 3.135 4.470 -1.335 RESID 30 (H): C 176.308 176.308 177.577 -1.269 RESID 30 (H): CA 60.253 60.253 59.327 0.926 RESID 30 (H): CB 27.869 27.869 30.218 -2.349 RESID 30 (H): H 8.723 8.723 8.482 0.240 RESID 31 (N): N 117.257 117.257 117.699 -0.442 RESID 31 (N): HA 4.056 4.056 4.100 -0.044 RESID 31 (N): C 178.035 178.035 177.209 0.826 RESID 31 (N): CA 55.179 55.179 55.938 -0.759 RESID 31 (N): CB 36.823 36.823 37.997 -1.174 RESID 31 (N): H 7.405 7.405 8.127 -0.722 RESID 32 (A): N 120.650 120.650 121.845 -1.195 RESID 32 (A): HA 4.065 4.065 3.931 0.134 RESID 32 (A): C 180.463 180.463 180.278 0.185 RESID 32 (A): CA 54.685 54.685 54.944 -0.259 RESID 32 (A): CB 18.213 18.213 18.388 -0.175 RESID 32 (A): H 7.905 7.905 7.350 0.555 RESID 33 (S): N 112.890 112.890 114.184 -1.294 RESID 33 (S): HA 4.205 4.205 4.315 -0.110 RESID 33 (S): CA 61.074 61.074 61.437 -0.363 RESID 33 (S): CB 63.834 63.834 63.711 0.123 RESID 33 (S): H 8.569 8.569 8.631 -0.062 RESID 34 (R): HA 4.161 4.161 4.203 -0.042 RESID 34 (R): C 174.641 174.641 175.564 -0.923 RESID 34 (R): CA 56.019 56.019 54.599 1.420 RESID 35 (K): N 117.509 117.509 115.487 2.022 RESID 35 (K): HA 3.888 3.888 3.876 0.012 RESID 35 (K): C 175.501 175.501 176.229 -0.728 RESID 35 (K): CA 57.087 57.087 57.222 -0.135 RESID 35 (K): CB 28.710 28.710 29.780 -1.070 RESID 35 (K): H 7.492 7.492 7.582 -0.090 RESID 36 (L): N 118.727 118.727 116.194 2.533 RESID 36 (L): HA 4.595 4.595 4.424 0.171 RESID 36 (L): C 175.281 175.281 176.664 -1.383 RESID 36 (L): CA 52.791 52.791 53.776 -0.986 RESID 36 (L): CB 46.374 46.374 42.656 3.718 RESID 36 (L): H 8.165 8.165 7.263 0.902 RESID 37 (D): N 121.035 121.035 118.390 2.645 RESID 37 (D): HA 4.740 4.740 4.876 -0.136 RESID 37 (D): C 175.921 175.921 175.086 0.835 RESID 37 (D): CA 52.791 52.791 53.588 -0.797 RESID 37 (D): CB 41.300 41.300 40.467 0.833 RESID 37 (D): H 8.403 8.403 8.197 0.206 RESID 38 (L): N 119.070 119.070 117.666 1.404 RESID 38 (L): HA 4.661 4.661 4.702 -0.041 RESID 38 (L): C 180.209 180.209 176.055 4.154 RESID 38 (L): CA 55.308 55.308 54.523 0.785 RESID 38 (L): CB 43.210 43.210 43.136 0.074 RESID 38 (L): H 7.515 7.515 7.643 -0.128 RESID 39 (S): N 122.093 122.093 115.693 6.400 RESID 39 (S): HA 4.663 4.663 4.919 -0.256 RESID 39 (S): C 174.730 174.730 175.500 -0.770 RESID 39 (S): CA 57.343 57.343 57.482 -0.139 RESID 39 (S): CB 64.879 64.879 65.301 -0.422 RESID 39 (S): H 9.706 9.706 8.537 1.169 RESID 40 (V): N 122.917 122.917 124.341 -1.424 RESID 40 (V): HA 2.668 2.668 2.167 0.501 RESID 40 (V): C 177.187 177.187 177.078 0.109 RESID 40 (V): CA 66.372 66.372 66.299 0.073 RESID 40 (V): CB 30.853 30.853 31.028 -0.175 RESID 41 (E): N 118.661 118.661 118.851 -0.190 RESID 41 (E): HA 3.815 3.815 3.750 0.065 RESID 41 (E): C 179.108 179.108 178.684 0.424 RESID 41 (E): CA 60.734 60.734 60.104 0.630 RESID 41 (E): CB 28.888 28.888 29.070 -0.182 RESID 41 (E): H 8.725 8.725 8.615 0.110 RESID 42 (D): N 120.291 120.291 119.294 0.997 RESID 42 (D): HA 4.424 4.424 4.331 0.093 RESID 42 (D): C 179.703 179.703 178.267 1.436 RESID 42 (D): CA 57.443 57.443 58.079 -0.636 RESID 42 (D): CB 40.007 40.007 40.501 -0.493 RESID 42 (D): H 7.979 7.979 7.822 0.157 RESID 43 (F): N 123.091 123.091 120.860 2.231 RESID 43 (F): HA 4.010 4.010 4.100 -0.090 RESID 43 (F): C 175.459 175.459 176.297 -0.838 RESID 43 (F): CA 61.148 61.148 60.984 0.164 RESID 43 (F): CB 39.733 39.733 39.151 0.582 RESID 43 (F): H 8.656 8.656 7.240 1.416 RESID 44 (L): N 119.965 119.965 118.794 1.171 RESID 44 (L): HA 3.430 3.430 3.650 -0.220 RESID 44 (L): C 180.537 180.537 179.033 1.504 RESID 44 (L): CA 57.716 57.716 57.745 -0.029 RESID 44 (L): CB 41.225 41.225 40.966 0.259 RESID 44 (L): H 8.702 8.702 8.491 0.211 RESID 45 (M): N 118.100 118.100 118.383 -0.283 RESID 45 (M): HA 4.117 4.117 3.924 0.193 RESID 45 (M): C 178.274 178.274 178.692 -0.418 RESID 45 (M): CA 58.421 58.421 59.291 -0.869 RESID 45 (M): CB 32.268 32.268 32.623 -0.355 RESID 45 (M): H 7.829 7.829 7.967 -0.138 RESID 46 (L): N 123.359 123.359 119.026 4.333 RESID 46 (L): HA 3.842 3.842 3.681 0.161 RESID 46 (L): C 176.531 176.531 178.829 -2.298 RESID 46 (L): CA 57.618 57.618 57.652 -0.034 RESID 46 (L): CB 41.793 41.793 40.442 1.351 RESID 46 (L): H 7.659 7.659 7.857 -0.198 RESID 47 (R): N 118.271 118.271 116.203 2.068 RESID 47 (R): HA 2.751 2.751 3.760 -1.009 RESID 47 (R): C 178.363 178.363 178.169 0.194 RESID 47 (R): CA 58.004 58.004 58.707 -0.703 RESID 47 (R): CB 30.107 30.107 28.811 1.296 RESID 47 (R): H 7.955 7.955 7.617 0.338 RESID 48 (H): N 117.915 117.915 119.905 -1.990 RESID 48 (H): HA 4.225 4.225 4.027 0.198 RESID 48 (H): C 177.097 177.097 177.393 -0.296 RESID 48 (H): CA 59.311 59.311 59.317 -0.006 RESID 48 (H): CB 30.578 30.578 30.001 0.577 RESID 48 (H): H 7.609 7.609 7.932 -0.323 RESID 49 (R): N 116.831 116.831 118.413 -1.582 RESID 49 (R): HA 3.978 3.978 3.926 0.052 RESID 49 (R): C 179.242 179.242 178.817 0.425 RESID 49 (R): CA 59.059 59.059 59.169 -0.110 RESID 49 (R): CB 28.690 28.690 30.076 -1.385 RESID 49 (R): H 7.980 7.980 8.445 -0.465 RESID 50 (A): N 122.916 122.916 121.295 1.621 RESID 50 (A): HA 3.980 3.980 4.149 -0.169 RESID 50 (A): C 181.207 181.207 179.088 2.119 RESID 50 (A): CA 55.041 55.041 54.792 0.249 RESID 50 (A): CB 19.192 19.192 18.584 0.608 RESID 50 (A): H 8.734 8.734 7.844 0.890 RESID 51 (A): N 122.005 122.005 120.088 1.917 RESID 51 (A): HA 4.113 4.113 4.309 -0.196 RESID 51 (A): C 179.033 179.033 179.097 -0.064 RESID 51 (A): CA 54.582 54.582 53.855 0.727 RESID 51 (A): CB 18.019 18.019 19.093 -1.074 RESID 51 (A): H 7.861 7.861 7.695 0.166 RESID 52 (L): N 117.205 117.205 118.138 -0.933 RESID 52 (L): HA 4.258 4.258 4.149 0.109 RESID 52 (L): C 177.842 177.842 178.391 -0.549 RESID 52 (L): CA 54.623 54.623 56.728 -2.105 RESID 52 (L): CB 41.609 41.609 42.296 -0.687 RESID 52 (L): H 7.277 7.277 8.397 -1.120 RESID 53 (G): N 105.824 105.824 101.862 3.962 RESID 53 (G): C 174.745 174.745 173.485 1.260 RESID 53 (G): CA 45.523 45.523 45.025 0.498 RESID 53 (G): H 7.616 7.616 7.762 -0.146 RESID 54 (A): N 122.086 122.086 124.054 -1.968 RESID 54 (A): HA 4.227 4.227 4.467 -0.240 RESID 54 (A): C 178.035 178.035 176.436 1.599 RESID 54 (A): CA 53.440 53.440 52.009 1.431 RESID 54 (A): CB 19.725 19.725 19.764 -0.039 RESID 54 (A): H 7.637 7.637 7.503 0.134 RESID 55 (D): N 118.303 118.303 120.169 -1.866 RESID 55 (D): HA 4.746 4.746 4.524 0.222 RESID 55 (D): C 176.129 176.129 175.022 1.107 RESID 55 (D): CA 52.995 52.995 53.087 -0.092 RESID 55 (D): CB 41.342 41.342 41.136 0.205 RESID 55 (D): H 8.540 8.540 8.362 0.178 RESID 56 (D): N 116.381 116.381 120.511 -4.130 RESID 56 (D): HA 4.613 4.613 4.541 0.072 RESID 56 (D): C 175.638 175.638 177.338 -1.700 RESID 56 (D): CA 53.529 53.529 53.843 -0.314 RESID 56 (D): CB 42.053 42.053 41.681 0.372 RESID 56 (D): H 7.469 7.469 7.683 -0.214 RESID 57 (N): N 118.913 118.913 125.378 -6.465 RESID 57 (N): HA 4.331 4.331 4.306 0.025 RESID 57 (N): C 176.963 176.963 176.476 0.487 RESID 57 (N): CA 57.354 57.354 56.434 0.920 RESID 57 (N): CB 39.296 39.296 38.023 1.273 RESID 57 (N): H 9.033 9.033 8.896 0.137 RESID 58 (D): N 117.610 117.610 120.027 -2.417 RESID 58 (D): HA 4.485 4.485 4.394 0.091 RESID 58 (D): C 178.944 178.944 178.066 0.878 RESID 58 (D): CA 57.621 57.621 56.774 0.847 RESID 58 (D): CB 40.007 40.007 40.195 -0.188 RESID 58 (D): H 8.519 8.519 7.994 0.525 RESID 59 (A): N 126.800 126.800 122.437 4.363 RESID 59 (A): HA 3.978 3.978 4.144 -0.166 RESID 59 (A): C 178.974 178.974 179.466 -0.492 RESID 59 (A): CA 55.752 55.752 55.045 0.707 RESID 59 (A): CB 19.103 19.103 18.837 0.266 RESID 59 (A): H 8.067 8.067 8.269 -0.202 RESID 60 (V): N 119.673 119.673 117.116 2.557 RESID 60 (V): HA 3.589 3.589 3.795 -0.206 RESID 60 (V): C 179.934 179.934 177.470 2.464 RESID 60 (V): CA 66.745 66.745 65.820 0.924 RESID 60 (V): CB 32.121 32.121 31.262 0.859 RESID 61 (K): N 119.673 119.673 121.275 -1.602 RESID 61 (K): HA 4.202 4.202 4.106 0.096 RESID 61 (K): C 180.135 180.135 179.002 1.133 RESID 61 (K): CA 59.437 59.437 59.409 0.028 RESID 61 (K): CB 32.357 32.357 32.073 0.284 RESID 61 (K): H 8.383 8.383 8.572 -0.189 RESID 62 (F): N 122.324 122.324 122.396 -0.072 RESID 62 (F): HA 4.334 4.334 4.315 0.019 RESID 62 (F): C 177.038 177.038 177.009 0.029 RESID 62 (F): CA 62.691 62.691 61.443 1.248 RESID 62 (F): CB 39.207 39.207 39.353 -0.146 RESID 62 (F): H 8.510 8.510 7.935 0.575 RESID 63 (R): N 119.741 119.741 120.454 -0.713 RESID 63 (R): HA 4.074 4.074 3.968 0.106 RESID 63 (R): C 178.586 178.586 178.850 -0.264 RESID 63 (R): CA 61.179 61.179 59.208 1.971 RESID 63 (R): CB 30.756 30.756 29.599 1.157 RESID 63 (R): H 8.724 8.724 8.821 -0.097 RESID 64 (S): N 113.962 113.962 114.534 -0.572 RESID 64 (S): HA 4.324 4.324 4.213 0.111 RESID 64 (S): C 177.297 177.297 176.245 1.052 RESID 64 (S): CA 61.550 61.550 61.519 0.031 RESID 64 (S): CB 62.316 62.316 63.001 -0.685 RESID 64 (S): H 8.224 8.224 8.177 0.047 RESID 65 (W): N 123.490 123.490 122.513 0.977 RESID 65 (W): HA 4.153 4.153 4.518 -0.365 RESID 65 (W): C 178.318 178.318 177.564 0.754 RESID 65 (W): CA 61.712 61.712 59.916 1.796 RESID 65 (W): CB 27.287 27.287 29.589 -2.302 RESID 65 (W): H 8.054 8.054 8.002 0.052 RESID 66 (W): N 122.351 122.351 120.237 2.114 RESID 66 (W): HA 3.088 3.088 3.179 -0.091 RESID 66 (W): C 178.959 178.959 177.230 1.729 RESID 66 (W): CA 60.253 60.253 58.747 1.506 RESID 66 (W): CB 29.510 29.510 29.637 -0.127 RESID 66 (W): H 9.333 9.333 8.716 0.617 RESID 67 (N): N 115.529 115.529 115.690 -0.161 RESID 67 (N): HA 4.376 4.376 4.334 0.042 RESID 67 (N): C 176.591 176.591 175.546 1.045 RESID 67 (N): CA 55.308 55.308 55.658 -0.350 RESID 67 (N): CB 38.495 38.495 37.705 0.790 RESID 67 (N): H 8.586 8.586 7.962 0.624 RESID 68 (S): N 114.677 114.677 111.752 2.925 RESID 68 (S): HA 4.332 4.332 4.332 -0.000 RESID 68 (S): C 174.581 174.581 174.614 -0.033 RESID 68 (S): CA 59.578 59.578 59.236 0.342 RESID 68 (S): CB 63.670 63.670 63.557 0.113 RESID 68 (S): H 7.600 7.600 7.295 0.305 RESID 69 (R): N 121.618 121.618 118.982 2.636 RESID 69 (R): HA 3.879 3.879 4.387 -0.508 RESID 69 (R): C 176.963 176.963 177.552 -0.589 RESID 69 (R): CA 57.087 57.087 56.787 0.300 RESID 69 (R): CB 29.955 29.955 31.022 -1.067 RESID 69 (R): H 6.992 6.992 7.888 -0.896 RESID 70 (T): N 114.140 114.140 113.423 0.717 RESID 70 (T): HA 4.030 4.030 4.007 0.023 RESID 70 (T): C 174.506 174.506 174.319 0.187 RESID 70 (T): CA 62.513 62.513 62.464 0.049 RESID 70 (T): CB 69.378 69.378 69.279 0.099 RESID 71 (K): N 123.490 123.490 115.235 8.255 RESID 71 (K): HA 4.187 4.187 3.939 0.248 RESID 71 (K): C 176.531 176.531 175.376 1.155 RESID 71 (K): CA 56.286 56.286 56.784 -0.498 RESID 71 (K): CB 32.624 32.624 31.190 1.434 RESID 71 (K): H 8.051 8.051 7.300 0.751 RESID 72 (M): N 121.388 121.388 112.635 8.753 RESID 72 (M): HA 4.376 4.376 4.454 -0.078 RESID 72 (M): C 176.115 176.115 175.535 0.580 RESID 72 (M): CA 55.397 55.397 57.402 -2.005 RESID 72 (M): CB 32.446 32.446 31.973 0.473 RESID 72 (M): H 8.305 8.305 7.272 1.033 RESID 73 (A): N 124.890 124.890 120.648 4.242 RESID 73 (A): HA 4.229 4.229 4.629 -0.400 RESID 73 (A): C 177.499 177.499 177.469 0.030 RESID 73 (A): CA 52.639 52.639 51.844 0.795 RESID 73 (A): CB 19.103 19.103 20.099 -0.996 RESID 73 (A): H 8.272 8.272 8.741 -0.469 RESID 74 (N): N 117.940 117.940 118.838 -0.898 RESID 74 (N): HA 4.630 4.630 4.355 0.275 RESID 74 (N): C 174.893 174.893 174.542 0.351 RESID 74 (N): CA 53.084 53.084 57.391 -4.307 RESID 74 (N): CB 39.118 39.118 37.989 1.129 RESID 74 (N): H 8.408 8.408 8.592 -0.184 RESID 75 (D): N 120.439 120.439 117.666 2.773 RESID 75 (D): HA 4.542 4.542 4.793 -0.251 RESID 75 (D): C 175.861 175.861 175.503 0.358 RESID 75 (D): CA 54.240 54.240 53.474 0.766 RESID 75 (D): CB 41.075 41.075 42.383 -1.308 RESID 75 (D): H 8.298 8.298 8.379 -0.081 N HA C CA CB H RESID 12 (Y): 4.813 -0.607 1.995 2.038 -1.936 0.349 RESID 13 (R): 6.186 -0.119 0.444 1.153 -2.956 -0.118 RESID 14 (G): -0.453 ----- -1.463 -0.946 ----- -1.112 RESID 15 (R): -4.955 0.137 -0.150 0.866 1.538 0.414 RESID 16 (G): 1.067 ----- -0.021 -0.186 ----- -0.018 RESID 17 (V): 3.559 0.214 -0.962 -0.799 1.708 ----- RESID 18 (A): -0.382 0.466 -0.024 -0.553 -0.028 -0.104 RESID 19 (L): 5.822 0.631 1.202 -1.052 2.016 0.645 RESID 20 (T): 1.567 0.120 2.472 -0.117 -0.121 ----- RESID 21 (D): -0.439 0.056 0.550 -1.252 -1.145 0.048 RESID 22 (D): -1.868 0.075 0.373 -0.252 -0.337 -0.090 RESID 23 (E): 1.014 -0.214 -0.213 0.156 1.395 -0.950 RESID 24 (Y): 0.341 0.297 -0.106 0.809 -0.202 0.811 RESID 25 (D): 0.830 0.079 0.141 -0.010 -0.698 0.516 RESID 26 (E): 2.525 -0.101 -1.200 0.607 1.236 -0.202 RESID 27 (W): 0.358 0.320 0.621 -0.987 2.398 0.130 RESID 28 (R): 0.260 -0.004 1.387 -0.976 0.355 0.729 RESID 29 (E): 1.695 -0.061 0.530 -0.178 -0.300 0.951 RESID 30 (H): 1.574 -1.335 -1.269 0.926 -2.349 0.240 RESID 31 (N): -0.442 -0.044 0.826 -0.759 -1.174 -0.722 RESID 32 (A): -1.195 0.134 0.185 -0.259 -0.175 0.555 RESID 33 (S): -1.294 -0.110 ----- -0.363 0.123 -0.062 RESID 34 (R): ----- -0.042 -0.923 1.420 ----- ----- RESID 35 (K): 2.022 0.012 -0.728 -0.135 -1.070 -0.090 RESID 36 (L): 2.533 0.171 -1.383 -0.986 3.718 0.902 RESID 37 (D): 2.645 -0.136 0.835 -0.797 0.833 0.206 RESID 38 (L): 1.404 -0.041 4.154 0.785 0.074 -0.128 RESID 39 (S): 6.400 -0.256 -0.770 -0.139 -0.422 1.169 RESID 40 (V): -1.424 0.501 0.109 0.073 -0.175 ----- RESID 41 (E): -0.190 0.065 0.424 0.630 -0.182 0.110 RESID 42 (D): 0.997 0.093 1.436 -0.636 -0.493 0.157 RESID 43 (F): 2.231 -0.090 -0.838 0.164 0.582 1.416 RESID 44 (L): 1.171 -0.220 1.504 -0.029 0.259 0.211 RESID 45 (M): -0.283 0.193 -0.418 -0.869 -0.355 -0.138 RESID 46 (L): 4.333 0.161 -2.298 -0.034 1.351 -0.198 RESID 47 (R): 2.068 -1.009 0.194 -0.703 1.296 0.338 RESID 48 (H): -1.990 0.198 -0.296 -0.006 0.577 -0.323 RESID 49 (R): -1.582 0.052 0.425 -0.110 -1.385 -0.465 RESID 50 (A): 1.621 -0.169 2.119 0.249 0.608 0.890 RESID 51 (A): 1.917 -0.196 -0.064 0.727 -1.074 0.166 RESID 52 (L): -0.933 0.109 -0.549 -2.105 -0.687 -1.120 RESID 53 (G): 3.962 ----- 1.260 0.498 ----- -0.146 RESID 54 (A): -1.968 -0.240 1.599 1.431 -0.039 0.134 RESID 55 (D): -1.866 0.222 1.107 -0.092 0.205 0.178 RESID 56 (D): -4.130 0.072 -1.700 -0.314 0.372 -0.214 RESID 57 (N): -6.465 0.025 0.487 0.920 1.273 0.137 RESID 58 (D): -2.417 0.091 0.878 0.847 -0.188 0.525 RESID 59 (A): 4.363 -0.166 -0.492 0.707 0.266 -0.202 RESID 60 (V): 2.557 -0.206 2.464 0.924 0.859 ----- RESID 61 (K): -1.602 0.096 1.133 0.028 0.284 -0.189 RESID 62 (F): -0.072 0.019 0.029 1.248 -0.146 0.575 RESID 63 (R): -0.713 0.106 -0.264 1.971 1.157 -0.097 RESID 64 (S): -0.572 0.111 1.052 0.031 -0.685 0.047 RESID 65 (W): 0.977 -0.365 0.754 1.796 -2.302 0.052 RESID 66 (W): 2.114 -0.091 1.729 1.506 -0.127 0.617 RESID 67 (N): -0.161 0.042 1.045 -0.350 0.790 0.624 RESID 68 (S): 2.925 -0.000 -0.033 0.342 0.113 0.305 RESID 69 (R): 2.636 -0.508 -0.589 0.300 -1.067 -0.896 RESID 70 (T): 0.717 0.023 0.187 0.049 0.099 ----- RESID 71 (K): 8.255 0.248 1.155 -0.498 1.434 0.751 RESID 72 (M): 8.753 -0.078 0.580 -2.005 0.473 1.033 RESID 73 (A): 4.242 -0.400 0.030 0.795 -0.996 -0.469 RESID 74 (N): -0.898 0.275 0.351 -4.307 1.129 -0.184 RESID 75 (D): 2.773 -0.251 0.358 0.766 -1.308 -0.081 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 64 Average Difference: -1.015 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 68 Average Difference: 0.005 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 64 Average Difference: -0.358 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 65 Average Difference: -0.060 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 61 Average Difference: -0.045 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 58 Average Difference: -0.131 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 114.415 -0.010 RESID 11 (T): HA 4.246 4.246 4.240 0.006 RESID 11 (T): C 174.586 174.586 173.501 1.085 RESID 11 (T): CA 62.246 62.246 61.475 0.771 RESID 11 (T): CB 69.310 69.310 69.905 -0.595 RESID 12 (Y): N 123.008 123.008 118.983 4.025 RESID 12 (Y): HA 4.395 4.395 4.924 -0.529 RESID 12 (Y): C 176.070 176.070 174.062 2.008 RESID 12 (Y): CA 58.510 58.510 57.034 1.476 RESID 12 (Y): CB 38.584 38.584 40.883 -2.299 RESID 12 (Y): H 8.274 8.274 7.935 0.339 RESID 13 (R): N 123.852 123.852 119.839 4.013 RESID 13 (R): HA 4.250 4.250 4.341 -0.091 RESID 13 (R): C 176.829 176.829 174.640 2.189 RESID 13 (R): CA 56.375 56.375 55.799 0.576 RESID 13 (R): CB 30.489 30.489 32.627 -2.138 RESID 13 (R): H 8.371 8.371 8.480 -0.109 RESID 14 (G): N 108.394 108.394 113.783 -5.389 RESID 14 (G): C 173.911 173.911 174.130 -0.219 RESID 14 (G): CA 45.167 45.167 45.007 0.160 RESID 14 (G): H 7.646 7.646 8.514 -0.868 RESID 15 (R): N 121.238 121.238 123.993 -2.755 RESID 15 (R): HA 4.266 4.266 4.294 -0.028 RESID 15 (R): C 177.053 177.053 176.362 0.691 RESID 15 (R): CA 56.286 56.286 53.964 2.322 RESID 15 (R): CB 30.578 30.578 27.756 2.822 RESID 15 (R): H 8.568 8.568 8.353 0.215 RESID 16 (G): N 110.085 110.085 108.644 1.441 RESID 16 (G): C 173.911 173.911 174.884 -0.973 RESID 16 (G): CA 45.523 45.523 45.448 0.075 RESID 16 (G): H 8.525 8.525 7.948 0.577 RESID 17 (V): N 119.300 119.300 115.038 4.262 RESID 17 (V): HA 4.049 4.049 3.976 0.073 RESID 17 (V): C 175.147 175.147 175.942 -0.795 RESID 17 (V): CA 61.890 61.890 63.031 -1.141 RESID 17 (V): CB 32.713 32.713 32.483 0.231 RESID 18 (A): N 128.131 128.131 128.265 -0.134 RESID 18 (A): HA 4.334 4.334 4.120 0.214 RESID 18 (A): C 177.082 177.082 176.681 0.401 RESID 18 (A): CA 52.016 52.016 51.525 0.491 RESID 18 (A): CB 19.014 19.014 19.078 -0.064 RESID 18 (A): H 8.367 8.367 8.286 0.081 RESID 19 (L): N 122.503 122.503 117.300 5.203 RESID 19 (L): HA 4.638 4.638 4.130 0.508 RESID 19 (L): C 177.058 177.058 176.465 0.593 RESID 19 (L): CA 54.596 54.596 55.703 -1.107 RESID 19 (L): CB 43.832 43.832 42.422 1.410 RESID 19 (L): H 8.160 8.160 7.738 0.422 RESID 20 (T): N 115.199 115.199 114.482 0.717 RESID 20 (T): HA 4.524 4.524 4.254 0.270 RESID 20 (T): C 177.950 177.950 175.437 2.513 RESID 20 (T): CA 61.001 61.001 62.345 -1.344 RESID 20 (T): CB 70.697 70.697 70.041 0.656 RESID 21 (D): N 121.413 121.413 123.109 -1.696 RESID 21 (D): HA 4.516 4.516 4.373 0.143 RESID 21 (D): C 178.378 178.378 177.355 1.023 RESID 21 (D): CA 57.798 57.798 57.498 0.300 RESID 21 (D): CB 39.918 39.918 40.827 -0.909 RESID 21 (D): H 8.962 8.962 8.992 -0.029 RESID 22 (D): N 117.981 117.981 120.833 -2.852 RESID 22 (D): HA 4.556 4.556 4.574 -0.018 RESID 22 (D): C 178.869 178.869 178.272 0.597 RESID 22 (D): CA 57.709 57.709 56.594 1.115 RESID 22 (D): CB 40.274 40.274 41.341 -1.067 RESID 22 (D): H 8.467 8.467 8.232 0.235 RESID 23 (E): N 120.900 120.900 120.988 -0.088 RESID 23 (E): HA 4.178 4.178 4.236 -0.058 RESID 23 (E): C 178.452 178.452 178.641 -0.189 RESID 23 (E): CA 59.667 59.667 59.588 0.079 RESID 23 (E): CB 30.688 30.688 29.943 0.745 RESID 23 (E): H 7.933 7.933 8.640 -0.707 RESID 24 (Y): N 119.764 119.764 119.327 0.437 RESID 24 (Y): HA 4.323 4.323 3.885 0.438 RESID 24 (Y): C 177.589 177.589 177.520 0.069 RESID 24 (Y): CA 62.498 62.498 61.632 0.866 RESID 24 (Y): CB 38.479 38.479 38.515 -0.036 RESID 24 (Y): H 8.539 8.539 7.626 0.913 RESID 25 (D): N 119.296 119.296 118.135 1.161 RESID 25 (D): HA 4.476 4.476 4.448 0.028 RESID 25 (D): C 179.078 179.078 178.878 0.200 RESID 25 (D): CA 57.532 57.532 57.443 0.089 RESID 25 (D): CB 40.181 40.181 40.877 -0.696 RESID 25 (D): H 8.369 8.369 8.203 0.166 RESID 26 (E): N 121.770 121.770 119.118 2.652 RESID 26 (E): HA 4.205 4.205 4.308 -0.103 RESID 26 (E): C 177.514 177.514 178.728 -1.214 RESID 26 (E): CA 59.400 59.400 58.654 0.746 RESID 26 (E): CB 30.777 30.777 29.429 1.348 RESID 26 (E): H 8.356 8.356 8.509 -0.153 RESID 27 (W): N 122.248 122.248 121.768 0.480 RESID 27 (W): HA 4.178 4.178 4.273 -0.095 RESID 27 (W): C 177.873 177.873 177.200 0.673 RESID 27 (W): CA 59.885 59.885 60.555 -0.670 RESID 27 (W): CB 30.578 30.578 28.461 2.117 RESID 27 (W): H 8.314 8.314 8.039 0.275 RESID 28 (R): N 117.274 117.274 117.482 -0.208 RESID 28 (R): HA 3.070 3.070 3.097 -0.027 RESID 28 (R): C 179.775 179.775 178.500 1.275 RESID 28 (R): CA 58.421 58.421 59.372 -0.951 RESID 28 (R): CB 29.734 29.734 29.219 0.515 RESID 28 (R): H 7.974 7.974 7.339 0.635 RESID 29 (E): N 121.770 121.770 119.549 2.221 RESID 29 (E): HA 4.049 4.049 4.057 -0.008 RESID 29 (E): C 178.720 178.720 177.873 0.847 RESID 29 (E): CA 58.955 58.955 59.212 -0.257 RESID 29 (E): CB 29.511 29.511 29.800 -0.289 RESID 29 (E): H 8.591 8.591 7.629 0.962 RESID 30 (H): N 121.863 121.863 120.241 1.622 RESID 30 (H): HA 3.135 3.135 4.368 -1.233 RESID 30 (H): C 176.308 176.308 177.452 -1.144 RESID 30 (H): CA 60.253 60.253 59.232 1.021 RESID 30 (H): CB 27.869 27.869 30.145 -2.276 RESID 30 (H): H 8.723 8.723 8.438 0.285 RESID 31 (N): N 117.257 117.257 117.456 -0.199 RESID 31 (N): HA 4.056 4.056 4.062 -0.006 RESID 31 (N): C 178.035 178.035 176.958 1.077 RESID 31 (N): CA 55.179 55.179 56.384 -1.205 RESID 31 (N): CB 36.823 36.823 38.284 -1.461 RESID 31 (N): H 7.405 7.405 8.229 -0.824 RESID 32 (A): N 120.650 120.650 122.156 -1.506 RESID 32 (A): HA 4.065 4.065 3.966 0.099 RESID 32 (A): C 180.463 180.463 180.313 0.150 RESID 32 (A): CA 54.685 54.685 54.943 -0.258 RESID 32 (A): CB 18.213 18.213 18.361 -0.148 RESID 32 (A): H 7.905 7.905 7.307 0.598 RESID 33 (S): N 112.890 112.890 114.917 -2.027 RESID 33 (S): HA 4.205 4.205 4.310 -0.105 RESID 33 (S): CA 61.074 61.074 60.809 0.265 RESID 33 (S): CB 63.834 63.834 63.642 0.192 RESID 33 (S): H 8.569 8.569 8.715 -0.146 RESID 34 (R): HA 4.161 4.161 4.175 -0.014 RESID 34 (R): C 174.641 174.641 175.707 -1.066 RESID 34 (R): CA 56.019 56.019 54.749 1.270 RESID 35 (K): N 117.509 117.509 117.144 0.365 RESID 35 (K): HA 3.888 3.888 3.957 -0.069 RESID 35 (K): C 175.501 175.501 175.909 -0.408 RESID 35 (K): CA 57.087 57.087 56.897 0.191 RESID 35 (K): CB 28.710 28.710 29.569 -0.859 RESID 35 (K): H 7.492 7.492 7.884 -0.392 RESID 36 (L): N 118.727 118.727 115.372 3.355 RESID 36 (L): HA 4.595 4.595 4.623 -0.028 RESID 36 (L): C 175.281 175.281 175.587 -0.306 RESID 36 (L): CA 52.791 52.791 52.757 0.034 RESID 36 (L): CB 46.374 46.374 44.693 1.681 RESID 36 (L): H 8.165 8.165 7.790 0.375 RESID 37 (D): N 121.035 121.035 119.721 1.314 RESID 37 (D): HA 4.740 4.740 4.672 0.068 RESID 37 (D): C 175.921 175.921 175.332 0.589 RESID 37 (D): CA 52.791 52.791 53.436 -0.645 RESID 37 (D): CB 41.300 41.300 40.814 0.486 RESID 37 (D): H 8.403 8.403 8.214 0.189 RESID 38 (L): N 119.070 119.070 118.184 0.886 RESID 38 (L): HA 4.661 4.661 4.845 -0.184 RESID 38 (L): C 180.209 180.209 176.525 3.684 RESID 38 (L): CA 55.308 55.308 53.822 1.486 RESID 38 (L): CB 43.210 43.210 44.457 -1.247 RESID 38 (L): H 7.515 7.515 7.561 -0.046 RESID 39 (S): N 122.093 122.093 116.253 5.840 RESID 39 (S): HA 4.663 4.663 4.854 -0.191 RESID 39 (S): C 174.730 174.730 175.296 -0.566 RESID 39 (S): CA 57.343 57.343 57.338 0.005 RESID 39 (S): CB 64.879 64.879 64.260 0.619 RESID 39 (S): H 9.706 9.706 8.483 1.223 RESID 40 (V): N 122.917 122.917 123.319 -0.402 RESID 40 (V): HA 2.668 2.668 2.110 0.558 RESID 40 (V): C 177.187 177.187 177.090 0.097 RESID 40 (V): CA 66.372 66.372 64.835 1.537 RESID 40 (V): CB 30.853 30.853 30.955 -0.102 RESID 41 (E): N 118.661 118.661 119.959 -1.298 RESID 41 (E): HA 3.815 3.815 3.773 0.042 RESID 41 (E): C 179.108 179.108 178.258 0.850 RESID 41 (E): CA 60.734 60.734 60.628 0.106 RESID 41 (E): CB 28.888 28.888 28.394 0.494 RESID 41 (E): H 8.725 8.725 8.468 0.257 RESID 42 (D): N 120.291 120.291 118.867 1.424 RESID 42 (D): HA 4.424 4.424 4.348 0.076 RESID 42 (D): C 179.703 179.703 178.112 1.591 RESID 42 (D): CA 57.443 57.443 57.604 -0.161 RESID 42 (D): CB 40.007 40.007 40.127 -0.120 RESID 42 (D): H 7.979 7.979 8.583 -0.604 RESID 43 (F): N 123.091 123.091 120.625 2.466 RESID 43 (F): HA 4.010 4.010 3.964 0.046 RESID 43 (F): C 175.459 175.459 176.374 -0.915 RESID 43 (F): CA 61.148 61.148 61.040 0.108 RESID 43 (F): CB 39.733 39.733 39.008 0.725 RESID 43 (F): H 8.656 8.656 7.201 1.455 RESID 44 (L): N 119.965 119.965 119.478 0.487 RESID 44 (L): HA 3.430 3.430 3.769 -0.339 RESID 44 (L): C 180.537 180.537 179.268 1.269 RESID 44 (L): CA 57.716 57.716 57.774 -0.058 RESID 44 (L): CB 41.225 41.225 40.984 0.241 RESID 44 (L): H 8.702 8.702 8.720 -0.018 RESID 45 (M): N 118.100 118.100 118.454 -0.354 RESID 45 (M): HA 4.117 4.117 3.972 0.145 RESID 45 (M): C 178.274 178.274 178.694 -0.420 RESID 45 (M): CA 58.421 58.421 59.336 -0.915 RESID 45 (M): CB 32.268 32.268 32.650 -0.382 RESID 45 (M): H 7.829 7.829 8.205 -0.376 RESID 46 (L): N 123.359 123.359 118.918 4.441 RESID 46 (L): HA 3.842 3.842 3.685 0.157 RESID 46 (L): C 176.531 176.531 178.804 -2.273 RESID 46 (L): CA 57.618 57.618 57.768 -0.150 RESID 46 (L): CB 41.793 41.793 40.475 1.318 RESID 46 (L): H 7.659 7.659 7.757 -0.098 RESID 47 (R): N 118.271 118.271 116.137 2.134 RESID 47 (R): HA 2.751 2.751 3.904 -1.153 RESID 47 (R): C 178.363 178.363 178.248 0.115 RESID 47 (R): CA 58.004 58.004 58.859 -0.855 RESID 47 (R): CB 30.107 30.107 29.038 1.069 RESID 47 (R): H 7.955 7.955 7.760 0.195 RESID 48 (H): N 117.915 117.915 120.156 -2.241 RESID 48 (H): HA 4.225 4.225 4.101 0.124 RESID 48 (H): C 177.097 177.097 177.544 -0.447 RESID 48 (H): CA 59.311 59.311 59.219 0.092 RESID 48 (H): CB 30.578 30.578 29.972 0.606 RESID 48 (H): H 7.609 7.609 8.051 -0.442 RESID 49 (R): N 116.831 116.831 118.068 -1.237 RESID 49 (R): HA 3.978 3.978 3.914 0.064 RESID 49 (R): C 179.242 179.242 178.763 0.479 RESID 49 (R): CA 59.059 59.059 59.525 -0.466 RESID 49 (R): CB 28.690 28.690 30.024 -1.334 RESID 49 (R): H 7.980 7.980 8.663 -0.683 RESID 50 (A): N 122.916 122.916 122.908 0.008 RESID 50 (A): HA 3.980 3.980 4.188 -0.208 RESID 50 (A): C 181.207 181.207 179.457 1.750 RESID 50 (A): CA 55.041 55.041 54.834 0.207 RESID 50 (A): CB 19.192 19.192 18.501 0.691 RESID 50 (A): H 8.734 8.734 8.046 0.688 RESID 51 (A): N 122.005 122.005 120.064 1.941 RESID 51 (A): HA 4.113 4.113 4.119 -0.006 RESID 51 (A): C 179.033 179.033 179.362 -0.329 RESID 51 (A): CA 54.582 54.582 54.435 0.147 RESID 51 (A): CB 18.019 18.019 18.961 -0.942 RESID 51 (A): H 7.861 7.861 8.113 -0.252 RESID 52 (L): N 117.205 117.205 116.979 0.226 RESID 52 (L): HA 4.258 4.258 4.437 -0.179 RESID 52 (L): C 177.842 177.842 178.297 -0.455 RESID 52 (L): CA 54.623 54.623 56.150 -1.527 RESID 52 (L): CB 41.609 41.609 42.847 -1.238 RESID 52 (L): H 7.277 7.277 8.452 -1.175 RESID 53 (G): N 105.824 105.824 103.242 2.582 RESID 53 (G): C 174.745 174.745 173.104 1.641 RESID 53 (G): CA 45.523 45.523 45.084 0.439 RESID 53 (G): H 7.616 7.616 7.838 -0.222 RESID 54 (A): N 122.086 122.086 123.073 -0.987 RESID 54 (A): HA 4.227 4.227 4.696 -0.469 RESID 54 (A): C 178.035 178.035 175.551 2.484 RESID 54 (A): CA 53.440 53.440 50.941 2.499 RESID 54 (A): CB 19.725 19.725 21.402 -1.677 RESID 54 (A): H 7.637 7.637 8.214 -0.577 RESID 55 (D): N 118.303 118.303 121.535 -3.232 RESID 55 (D): HA 4.746 4.746 4.760 -0.014 RESID 55 (D): C 176.129 176.129 175.144 0.985 RESID 55 (D): CA 52.995 52.995 53.656 -0.660 RESID 55 (D): CB 41.342 41.342 42.815 -1.473 RESID 55 (D): H 8.540 8.540 8.518 0.022 RESID 56 (D): N 116.381 116.381 121.154 -4.773 RESID 56 (D): HA 4.613 4.613 4.550 0.063 RESID 56 (D): C 175.638 175.638 177.714 -2.076 RESID 56 (D): CA 53.529 53.529 54.365 -0.836 RESID 56 (D): CB 42.053 42.053 42.048 0.005 RESID 56 (D): H 7.469 7.469 7.988 -0.519 RESID 57 (N): N 118.913 118.913 125.048 -6.135 RESID 57 (N): HA 4.331 4.331 4.330 0.001 RESID 57 (N): C 176.963 176.963 176.908 0.055 RESID 57 (N): CA 57.354 57.354 56.341 1.013 RESID 57 (N): CB 39.296 39.296 38.190 1.106 RESID 57 (N): H 9.033 9.033 8.878 0.155 RESID 58 (D): N 117.610 117.610 121.506 -3.896 RESID 58 (D): HA 4.485 4.485 4.460 0.025 RESID 58 (D): C 178.944 178.944 178.036 0.908 RESID 58 (D): CA 57.621 57.621 57.485 0.136 RESID 58 (D): CB 40.007 40.007 40.720 -0.713 RESID 58 (D): H 8.519 8.519 8.052 0.467 RESID 59 (A): N 126.800 126.800 121.401 5.399 RESID 59 (A): HA 3.978 3.978 4.080 -0.102 RESID 59 (A): C 178.974 178.974 179.243 -0.269 RESID 59 (A): CA 55.752 55.752 55.220 0.532 RESID 59 (A): CB 19.103 19.103 18.536 0.567 RESID 59 (A): H 8.067 8.067 7.885 0.182 RESID 60 (V): N 119.673 119.673 115.932 3.741 RESID 60 (V): HA 3.589 3.589 3.714 -0.125 RESID 60 (V): C 179.934 179.934 177.526 2.408 RESID 60 (V): CA 66.745 66.745 66.000 0.745 RESID 60 (V): CB 32.121 32.121 31.658 0.463 RESID 61 (K): N 119.673 119.673 120.896 -1.223 RESID 61 (K): HA 4.202 4.202 4.056 0.146 RESID 61 (K): C 180.135 180.135 179.258 0.877 RESID 61 (K): CA 59.437 59.437 59.493 -0.056 RESID 61 (K): CB 32.357 32.357 32.068 0.289 RESID 61 (K): H 8.383 8.383 8.455 -0.072 RESID 62 (F): N 122.324 122.324 122.113 0.211 RESID 62 (F): HA 4.334 4.334 4.324 0.010 RESID 62 (F): C 177.038 177.038 176.987 0.051 RESID 62 (F): CA 62.691 62.691 61.134 1.557 RESID 62 (F): CB 39.207 39.207 39.346 -0.139 RESID 62 (F): H 8.510 8.510 8.067 0.443 RESID 63 (R): N 119.741 119.741 120.005 -0.264 RESID 63 (R): HA 4.074 4.074 3.861 0.213 RESID 63 (R): C 178.586 178.586 178.532 0.054 RESID 63 (R): CA 61.179 61.179 59.531 1.648 RESID 63 (R): CB 30.756 30.756 29.625 1.131 RESID 63 (R): H 8.724 8.724 8.742 -0.018 RESID 64 (S): N 113.962 113.962 115.458 -1.496 RESID 64 (S): HA 4.324 4.324 4.156 0.168 RESID 64 (S): C 177.297 177.297 176.399 0.898 RESID 64 (S): CA 61.550 61.550 61.926 -0.376 RESID 64 (S): CB 62.316 62.316 63.045 -0.729 RESID 64 (S): H 8.224 8.224 8.713 -0.489 RESID 65 (W): N 123.490 123.490 123.184 0.306 RESID 65 (W): HA 4.153 4.153 4.476 -0.323 RESID 65 (W): C 178.318 178.318 178.026 0.292 RESID 65 (W): CA 61.712 61.712 59.980 1.732 RESID 65 (W): CB 27.287 27.287 29.666 -2.379 RESID 65 (W): H 8.054 8.054 7.738 0.316 RESID 66 (W): N 122.351 122.351 121.140 1.211 RESID 66 (W): HA 3.088 3.088 3.268 -0.180 RESID 66 (W): C 178.959 178.959 176.454 2.505 RESID 66 (W): CA 60.253 60.253 58.850 1.403 RESID 66 (W): CB 29.510 29.510 29.631 -0.121 RESID 66 (W): H 9.333 9.333 8.846 0.487 RESID 67 (N): N 115.529 115.529 115.736 -0.207 RESID 67 (N): HA 4.376 4.376 4.594 -0.218 RESID 67 (N): C 176.591 176.591 175.316 1.275 RESID 67 (N): CA 55.308 55.308 54.947 0.361 RESID 67 (N): CB 38.495 38.495 38.596 -0.101 RESID 67 (N): H 8.586 8.586 8.385 0.201 RESID 68 (S): N 114.677 114.677 113.478 1.199 RESID 68 (S): HA 4.332 4.332 4.412 -0.080 RESID 68 (S): C 174.581 174.581 174.343 0.238 RESID 68 (S): CA 59.578 59.578 59.792 -0.214 RESID 68 (S): CB 63.670 63.670 63.822 -0.152 RESID 68 (S): H 7.600 7.600 7.407 0.193 RESID 69 (R): N 121.618 121.618 118.720 2.898 RESID 69 (R): HA 3.879 3.879 4.384 -0.505 RESID 69 (R): C 176.963 176.963 176.890 0.073 RESID 69 (R): CA 57.087 57.087 57.337 -0.250 RESID 69 (R): CB 29.955 29.955 30.720 -0.765 RESID 69 (R): H 6.992 6.992 7.085 -0.093 RESID 70 (T): N 114.140 114.140 114.027 0.113 RESID 70 (T): HA 4.030 4.030 4.024 0.006 RESID 70 (T): C 174.506 174.506 174.083 0.423 RESID 70 (T): CA 62.513 62.513 62.073 0.440 RESID 70 (T): CB 69.378 69.378 69.323 0.055 RESID 71 (K): N 123.490 123.490 116.190 7.300 RESID 71 (K): HA 4.187 4.187 3.861 0.326 RESID 71 (K): C 176.531 176.531 175.533 0.998 RESID 71 (K): CA 56.286 56.286 56.636 -0.350 RESID 71 (K): CB 32.624 32.624 30.624 2.000 RESID 71 (K): H 8.051 8.051 7.923 0.128 RESID 72 (M): N 121.388 121.388 112.302 9.086 RESID 72 (M): HA 4.376 4.376 4.245 0.131 RESID 72 (M): C 176.115 176.115 175.653 0.462 RESID 72 (M): CA 55.397 55.397 57.301 -1.904 RESID 72 (M): CB 32.446 32.446 32.203 0.243 RESID 72 (M): H 8.305 8.305 7.061 1.244 RESID 73 (A): N 124.890 124.890 121.580 3.310 RESID 73 (A): HA 4.229 4.229 4.771 -0.542 RESID 73 (A): C 177.499 177.499 177.145 0.354 RESID 73 (A): CA 52.639 52.639 51.750 0.889 RESID 73 (A): CB 19.103 19.103 19.978 -0.875 RESID 73 (A): H 8.272 8.272 8.916 -0.644 RESID 74 (N): N 117.940 117.940 120.846 -2.906 RESID 74 (N): HA 4.630 4.630 4.448 0.182 RESID 74 (N): C 174.893 174.893 174.948 -0.055 RESID 74 (N): CA 53.084 53.084 56.541 -3.457 RESID 74 (N): CB 39.118 39.118 38.866 0.252 RESID 74 (N): H 8.408 8.408 8.570 -0.162 RESID 75 (D): N 120.439 120.439 112.563 7.876 RESID 75 (D): HA 4.542 4.542 4.649 -0.107 RESID 75 (D): C 175.861 175.861 174.202 1.659 RESID 75 (D): CA 54.240 54.240 52.801 1.439 RESID 75 (D): CB 41.075 41.075 40.358 0.717 RESID 75 (D): H 8.298 8.298 8.104 0.194 N HA C CA CB H RESID 12 (Y): 4.025 -0.529 2.008 1.476 -2.299 0.339 RESID 13 (R): 4.013 -0.091 2.189 0.576 -2.138 -0.109 RESID 14 (G): -5.389 ----- -0.219 0.160 ----- -0.868 RESID 15 (R): -2.755 -0.028 0.691 2.322 2.822 0.215 RESID 16 (G): 1.441 ----- -0.973 0.075 ----- 0.577 RESID 17 (V): 4.262 0.073 -0.795 -1.141 0.231 ----- RESID 18 (A): -0.134 0.214 0.401 0.491 -0.064 0.081 RESID 19 (L): 5.203 0.508 0.593 -1.107 1.410 0.422 RESID 20 (T): 0.717 0.270 2.513 -1.344 0.656 ----- RESID 21 (D): -1.696 0.143 1.023 0.300 -0.909 -0.029 RESID 22 (D): -2.852 -0.018 0.597 1.115 -1.067 0.235 RESID 23 (E): -0.088 -0.058 -0.189 0.079 0.745 -0.707 RESID 24 (Y): 0.437 0.438 0.069 0.866 -0.036 0.913 RESID 25 (D): 1.161 0.028 0.200 0.089 -0.696 0.166 RESID 26 (E): 2.652 -0.103 -1.214 0.746 1.348 -0.153 RESID 27 (W): 0.480 -0.095 0.673 -0.670 2.117 0.275 RESID 28 (R): -0.208 -0.027 1.275 -0.951 0.515 0.635 RESID 29 (E): 2.221 -0.008 0.847 -0.257 -0.289 0.962 RESID 30 (H): 1.622 -1.233 -1.144 1.021 -2.276 0.285 RESID 31 (N): -0.199 -0.006 1.077 -1.205 -1.461 -0.824 RESID 32 (A): -1.506 0.099 0.150 -0.258 -0.148 0.598 RESID 33 (S): -2.027 -0.105 ----- 0.265 0.192 -0.146 RESID 34 (R): ----- -0.014 -1.066 1.270 ----- ----- RESID 35 (K): 0.365 -0.069 -0.408 0.191 -0.859 -0.392 RESID 36 (L): 3.355 -0.028 -0.306 0.034 1.681 0.375 RESID 37 (D): 1.314 0.068 0.589 -0.645 0.486 0.189 RESID 38 (L): 0.886 -0.184 3.684 1.486 -1.247 -0.046 RESID 39 (S): 5.840 -0.191 -0.566 0.005 0.619 1.223 RESID 40 (V): -0.402 0.558 0.097 1.537 -0.102 ----- RESID 41 (E): -1.298 0.042 0.850 0.106 0.494 0.257 RESID 42 (D): 1.424 0.076 1.591 -0.161 -0.120 -0.604 RESID 43 (F): 2.466 0.046 -0.915 0.108 0.725 1.455 RESID 44 (L): 0.487 -0.339 1.269 -0.058 0.241 -0.018 RESID 45 (M): -0.354 0.145 -0.420 -0.915 -0.382 -0.376 RESID 46 (L): 4.441 0.157 -2.273 -0.150 1.318 -0.098 RESID 47 (R): 2.134 -1.153 0.115 -0.855 1.069 0.195 RESID 48 (H): -2.241 0.124 -0.447 0.092 0.606 -0.442 RESID 49 (R): -1.237 0.064 0.479 -0.466 -1.334 -0.683 RESID 50 (A): 0.008 -0.208 1.750 0.207 0.691 0.688 RESID 51 (A): 1.941 -0.006 -0.329 0.147 -0.942 -0.252 RESID 52 (L): 0.226 -0.179 -0.455 -1.527 -1.238 -1.175 RESID 53 (G): 2.582 ----- 1.641 0.439 ----- -0.222 RESID 54 (A): -0.987 -0.469 2.484 2.499 -1.677 -0.577 RESID 55 (D): -3.232 -0.014 0.985 -0.660 -1.473 0.022 RESID 56 (D): -4.773 0.063 -2.076 -0.836 0.005 -0.519 RESID 57 (N): -6.135 0.001 0.055 1.013 1.106 0.155 RESID 58 (D): -3.896 0.025 0.908 0.136 -0.713 0.467 RESID 59 (A): 5.399 -0.102 -0.269 0.532 0.567 0.182 RESID 60 (V): 3.741 -0.125 2.408 0.745 0.463 ----- RESID 61 (K): -1.223 0.146 0.877 -0.056 0.289 -0.072 RESID 62 (F): 0.211 0.010 0.051 1.557 -0.139 0.443 RESID 63 (R): -0.264 0.213 0.054 1.648 1.131 -0.018 RESID 64 (S): -1.496 0.168 0.898 -0.376 -0.729 -0.489 RESID 65 (W): 0.306 -0.323 0.292 1.732 -2.379 0.316 RESID 66 (W): 1.211 -0.180 2.505 1.403 -0.121 0.487 RESID 67 (N): -0.207 -0.218 1.275 0.361 -0.101 0.201 RESID 68 (S): 1.199 -0.080 0.238 -0.214 -0.152 0.193 RESID 69 (R): 2.898 -0.505 0.073 -0.250 -0.765 -0.093 RESID 70 (T): 0.113 0.006 0.423 0.440 0.055 ----- RESID 71 (K): 7.300 0.326 0.998 -0.350 2.000 0.128 RESID 72 (M): 9.086 0.131 0.462 -1.904 0.243 1.244 RESID 73 (A): 3.310 -0.542 0.354 0.889 -0.875 -0.644 RESID 74 (N): -2.906 0.182 -0.055 -3.457 0.252 -0.162 RESID 75 (D): 7.876 -0.107 1.659 1.439 0.717 0.194 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 64 Average Difference: -0.794 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 68 Average Difference: 0.034 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 64 Average Difference: -0.474 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 65 Average Difference: -0.162 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 61 Average Difference: 0.042 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 58 Average Difference: -0.076 +/- 0.531 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 114.962 -0.557 RESID 11 (T): HA 4.246 4.246 4.202 0.044 RESID 11 (T): C 174.586 174.586 172.856 1.730 RESID 11 (T): CA 62.246 62.246 61.216 1.030 RESID 11 (T): CB 69.310 69.310 70.535 -1.225 RESID 12 (Y): N 123.008 123.008 119.022 3.986 RESID 12 (Y): HA 4.395 4.395 4.872 -0.477 RESID 12 (Y): C 176.070 176.070 174.349 1.721 RESID 12 (Y): CA 58.510 58.510 57.224 1.286 RESID 12 (Y): CB 38.584 38.584 40.371 -1.787 RESID 12 (Y): H 8.274 8.274 8.149 0.125 RESID 13 (R): N 123.852 123.852 119.086 4.766 RESID 13 (R): HA 4.250 4.250 4.377 -0.127 RESID 13 (R): C 176.829 176.829 176.545 0.284 RESID 13 (R): CA 56.375 56.375 55.729 0.646 RESID 13 (R): CB 30.489 30.489 33.083 -2.594 RESID 13 (R): H 8.371 8.371 8.642 -0.271 RESID 14 (G): N 108.394 108.394 115.151 -6.757 RESID 14 (G): C 173.911 173.911 175.008 -1.097 RESID 14 (G): CA 45.167 45.167 46.398 -1.231 RESID 14 (G): H 7.646 7.646 8.789 -1.143 RESID 15 (R): N 121.238 121.238 124.709 -3.471 RESID 15 (R): HA 4.266 4.266 4.215 0.051 RESID 15 (R): C 177.053 177.053 176.748 0.305 RESID 15 (R): CA 56.286 56.286 53.986 2.300 RESID 15 (R): CB 30.578 30.578 28.106 2.472 RESID 15 (R): H 8.568 8.568 7.752 0.816 RESID 16 (G): N 110.085 110.085 108.675 1.410 RESID 16 (G): C 173.911 173.911 174.994 -1.083 RESID 16 (G): CA 45.523 45.523 45.297 0.225 RESID 16 (G): H 8.525 8.525 7.974 0.551 RESID 17 (V): N 119.300 119.300 115.202 4.098 RESID 17 (V): HA 4.049 4.049 4.002 0.047 RESID 17 (V): C 175.147 175.147 175.957 -0.810 RESID 17 (V): CA 61.890 61.890 63.144 -1.254 RESID 17 (V): CB 32.713 32.713 32.154 0.559 RESID 18 (A): N 128.131 128.131 128.878 -0.747 RESID 18 (A): HA 4.334 4.334 4.072 0.262 RESID 18 (A): C 177.082 177.082 176.849 0.233 RESID 18 (A): CA 52.016 52.016 51.610 0.406 RESID 18 (A): CB 19.014 19.014 19.232 -0.218 RESID 18 (A): H 8.367 8.367 8.314 0.053 RESID 19 (L): N 122.503 122.503 117.389 5.114 RESID 19 (L): HA 4.638 4.638 4.144 0.494 RESID 19 (L): C 177.058 177.058 176.242 0.816 RESID 19 (L): CA 54.596 54.596 55.759 -1.163 RESID 19 (L): CB 43.832 43.832 42.144 1.688 RESID 19 (L): H 8.160 8.160 7.653 0.507 RESID 20 (T): N 115.199 115.199 113.873 1.326 RESID 20 (T): HA 4.524 4.524 4.347 0.177 RESID 20 (T): C 177.950 177.950 175.888 2.062 RESID 20 (T): CA 61.001 61.001 62.497 -1.496 RESID 20 (T): CB 70.697 70.697 70.065 0.632 RESID 21 (D): N 121.413 121.413 120.954 0.459 RESID 21 (D): HA 4.516 4.516 4.411 0.105 RESID 21 (D): C 178.378 178.378 177.847 0.531 RESID 21 (D): CA 57.798 57.798 57.654 0.145 RESID 21 (D): CB 39.918 39.918 40.726 -0.808 RESID 21 (D): H 8.962 8.962 8.761 0.201 RESID 22 (D): N 117.981 117.981 120.879 -2.898 RESID 22 (D): HA 4.556 4.556 4.609 -0.053 RESID 22 (D): C 178.869 178.869 178.248 0.621 RESID 22 (D): CA 57.709 57.709 56.731 0.978 RESID 22 (D): CB 40.274 40.274 41.582 -1.308 RESID 22 (D): H 8.467 8.467 8.118 0.349 RESID 23 (E): N 120.900 120.900 120.679 0.221 RESID 23 (E): HA 4.178 4.178 4.217 -0.039 RESID 23 (E): C 178.452 178.452 178.715 -0.263 RESID 23 (E): CA 59.667 59.667 59.473 0.194 RESID 23 (E): CB 30.688 30.688 29.816 0.872 RESID 23 (E): H 7.933 7.933 8.805 -0.872 RESID 24 (Y): N 119.764 119.764 119.814 -0.050 RESID 24 (Y): HA 4.323 4.323 3.887 0.436 RESID 24 (Y): C 177.589 177.589 177.329 0.260 RESID 24 (Y): CA 62.498 62.498 61.552 0.946 RESID 24 (Y): CB 38.479 38.479 38.566 -0.087 RESID 24 (Y): H 8.539 8.539 7.610 0.929 RESID 25 (D): N 119.296 119.296 118.069 1.227 RESID 25 (D): HA 4.476 4.476 4.429 0.047 RESID 25 (D): C 179.078 179.078 178.840 0.238 RESID 25 (D): CA 57.532 57.532 57.582 -0.050 RESID 25 (D): CB 40.181 40.181 40.953 -0.772 RESID 25 (D): H 8.369 8.369 8.123 0.246 RESID 26 (E): N 121.770 121.770 119.144 2.626 RESID 26 (E): HA 4.205 4.205 4.253 -0.048 RESID 26 (E): C 177.514 177.514 178.742 -1.228 RESID 26 (E): CA 59.400 59.400 58.648 0.752 RESID 26 (E): CB 30.777 30.777 29.401 1.375 RESID 26 (E): H 8.356 8.356 8.470 -0.114 RESID 27 (W): N 122.248 122.248 121.887 0.361 RESID 27 (W): HA 4.178 4.178 4.198 -0.020 RESID 27 (W): C 177.873 177.873 177.273 0.600 RESID 27 (W): CA 59.885 59.885 60.760 -0.875 RESID 27 (W): CB 30.578 30.578 28.376 2.202 RESID 27 (W): H 8.314 8.314 8.131 0.183 RESID 28 (R): N 117.274 117.274 117.707 -0.433 RESID 28 (R): HA 3.070 3.070 3.052 0.018 RESID 28 (R): C 179.775 179.775 178.434 1.341 RESID 28 (R): CA 58.421 58.421 59.467 -1.046 RESID 28 (R): CB 29.734 29.734 29.445 0.288 RESID 28 (R): H 7.974 7.974 7.476 0.498 RESID 29 (E): N 121.770 121.770 119.781 1.989 RESID 29 (E): HA 4.049 4.049 4.074 -0.025 RESID 29 (E): C 178.720 178.720 178.248 0.472 RESID 29 (E): CA 58.955 58.955 59.214 -0.259 RESID 29 (E): CB 29.511 29.511 29.753 -0.242 RESID 29 (E): H 8.591 8.591 7.646 0.945 RESID 30 (H): N 121.863 121.863 119.499 2.364 RESID 30 (H): HA 3.135 3.135 4.352 -1.217 RESID 30 (H): C 176.308 176.308 177.520 -1.212 RESID 30 (H): CA 60.253 60.253 59.302 0.951 RESID 30 (H): CB 27.869 27.869 30.147 -2.278 RESID 30 (H): H 8.723 8.723 8.524 0.199 RESID 31 (N): N 117.257 117.257 117.355 -0.098 RESID 31 (N): HA 4.056 4.056 4.047 0.009 RESID 31 (N): C 178.035 178.035 176.823 1.212 RESID 31 (N): CA 55.179 55.179 56.252 -1.073 RESID 31 (N): CB 36.823 36.823 38.116 -1.293 RESID 31 (N): H 7.405 7.405 8.306 -0.901 RESID 32 (A): N 120.650 120.650 121.500 -0.850 RESID 32 (A): HA 4.065 4.065 3.949 0.116 RESID 32 (A): C 180.463 180.463 180.120 0.343 RESID 32 (A): CA 54.685 54.685 55.040 -0.355 RESID 32 (A): CB 18.213 18.213 18.284 -0.071 RESID 32 (A): H 7.905 7.905 7.234 0.671 RESID 33 (S): N 112.890 112.890 114.906 -2.016 RESID 33 (S): HA 4.205 4.205 4.309 -0.104 RESID 33 (S): CA 61.074 61.074 60.686 0.388 RESID 33 (S): CB 63.834 63.834 63.600 0.234 RESID 33 (S): H 8.569 8.569 8.668 -0.099 RESID 34 (R): HA 4.161 4.161 4.195 -0.034 RESID 34 (R): C 174.641 174.641 175.616 -0.975 RESID 34 (R): CA 56.019 56.019 54.532 1.488 RESID 35 (K): N 117.509 117.509 117.480 0.029 RESID 35 (K): HA 3.888 3.888 3.904 -0.016 RESID 35 (K): C 175.501 175.501 175.891 -0.390 RESID 35 (K): CA 57.087 57.087 56.971 0.116 RESID 35 (K): CB 28.710 28.710 29.634 -0.924 RESID 35 (K): H 7.492 7.492 7.747 -0.255 RESID 36 (L): N 118.727 118.727 115.370 3.357 RESID 36 (L): HA 4.595 4.595 4.614 -0.019 RESID 36 (L): C 175.281 175.281 175.504 -0.223 RESID 36 (L): CA 52.791 52.791 53.041 -0.250 RESID 36 (L): CB 46.374 46.374 44.828 1.546 RESID 36 (L): H 8.165 8.165 7.748 0.417 RESID 37 (D): N 121.035 121.035 120.832 0.203 RESID 37 (D): HA 4.740 4.740 4.996 -0.256 RESID 37 (D): C 175.921 175.921 175.240 0.681 RESID 37 (D): CA 52.791 52.791 53.355 -0.564 RESID 37 (D): CB 41.300 41.300 41.129 0.171 RESID 37 (D): H 8.403 8.403 8.162 0.241 RESID 38 (L): N 119.070 119.070 118.961 0.109 RESID 38 (L): HA 4.661 4.661 4.925 -0.264 RESID 38 (L): C 180.209 180.209 176.102 4.107 RESID 38 (L): CA 55.308 55.308 53.843 1.465 RESID 38 (L): CB 43.210 43.210 43.831 -0.621 RESID 38 (L): H 7.515 7.515 7.697 -0.182 RESID 39 (S): N 122.093 122.093 117.989 4.104 RESID 39 (S): HA 4.663 4.663 4.846 -0.183 RESID 39 (S): C 174.730 174.730 175.385 -0.655 RESID 39 (S): CA 57.343 57.343 57.065 0.279 RESID 39 (S): CB 64.879 64.879 64.131 0.748 RESID 39 (S): H 9.706 9.706 8.765 0.941 RESID 40 (V): N 122.917 122.917 123.631 -0.714 RESID 40 (V): HA 2.668 2.668 2.137 0.531 RESID 40 (V): C 177.187 177.187 177.310 -0.123 RESID 40 (V): CA 66.372 66.372 65.509 0.863 RESID 40 (V): CB 30.853 30.853 30.866 -0.013 RESID 41 (E): N 118.661 118.661 119.610 -0.949 RESID 41 (E): HA 3.815 3.815 3.756 0.059 RESID 41 (E): C 179.108 179.108 178.200 0.908 RESID 41 (E): CA 60.734 60.734 60.570 0.164 RESID 41 (E): CB 28.888 28.888 28.755 0.133 RESID 41 (E): H 8.725 8.725 8.676 0.049 RESID 42 (D): N 120.291 120.291 118.394 1.897 RESID 42 (D): HA 4.424 4.424 4.331 0.093 RESID 42 (D): C 179.703 179.703 178.466 1.237 RESID 42 (D): CA 57.443 57.443 57.291 0.152 RESID 42 (D): CB 40.007 40.007 40.318 -0.311 RESID 42 (D): H 7.979 7.979 8.294 -0.315 RESID 43 (F): N 123.091 123.091 121.842 1.249 RESID 43 (F): HA 4.010 4.010 4.054 -0.044 RESID 43 (F): C 175.459 175.459 176.605 -1.146 RESID 43 (F): CA 61.148 61.148 61.377 -0.229 RESID 43 (F): CB 39.733 39.733 39.138 0.595 RESID 43 (F): H 8.656 8.656 7.562 1.094 RESID 44 (L): N 119.965 119.965 118.980 0.985 RESID 44 (L): HA 3.430 3.430 3.725 -0.295 RESID 44 (L): C 180.537 180.537 179.182 1.355 RESID 44 (L): CA 57.716 57.716 57.910 -0.194 RESID 44 (L): CB 41.225 41.225 40.961 0.264 RESID 44 (L): H 8.702 8.702 8.707 -0.005 RESID 45 (M): N 118.100 118.100 118.230 -0.130 RESID 45 (M): HA 4.117 4.117 3.968 0.149 RESID 45 (M): C 178.274 178.274 178.740 -0.466 RESID 45 (M): CA 58.421 58.421 59.288 -0.867 RESID 45 (M): CB 32.268 32.268 32.652 -0.384 RESID 45 (M): H 7.829 7.829 8.127 -0.298 RESID 46 (L): N 123.359 123.359 118.971 4.388 RESID 46 (L): HA 3.842 3.842 3.656 0.186 RESID 46 (L): C 176.531 176.531 178.801 -2.270 RESID 46 (L): CA 57.618 57.618 57.658 -0.040 RESID 46 (L): CB 41.793 41.793 40.453 1.340 RESID 46 (L): H 7.659 7.659 7.918 -0.259 RESID 47 (R): N 118.271 118.271 116.255 2.016 RESID 47 (R): HA 2.751 2.751 3.846 -1.095 RESID 47 (R): C 178.363 178.363 178.065 0.298 RESID 47 (R): CA 58.004 58.004 58.723 -0.719 RESID 47 (R): CB 30.107 30.107 28.944 1.163 RESID 47 (R): H 7.955 7.955 7.697 0.258 RESID 48 (H): N 117.915 117.915 120.524 -2.609 RESID 48 (H): HA 4.225 4.225 4.060 0.165 RESID 48 (H): C 177.097 177.097 177.501 -0.404 RESID 48 (H): CA 59.311 59.311 59.384 -0.073 RESID 48 (H): CB 30.578 30.578 29.945 0.633 RESID 48 (H): H 7.609 7.609 8.232 -0.623 RESID 49 (R): N 116.831 116.831 118.072 -1.241 RESID 49 (R): HA 3.978 3.978 3.907 0.071 RESID 49 (R): C 179.242 179.242 178.767 0.475 RESID 49 (R): CA 59.059 59.059 59.510 -0.451 RESID 49 (R): CB 28.690 28.690 29.990 -1.300 RESID 49 (R): H 7.980 7.980 8.675 -0.695 RESID 50 (A): N 122.916 122.916 122.653 0.263 RESID 50 (A): HA 3.980 3.980 4.136 -0.156 RESID 50 (A): C 181.207 181.207 179.464 1.743 RESID 50 (A): CA 55.041 55.041 54.811 0.230 RESID 50 (A): CB 19.192 19.192 18.455 0.737 RESID 50 (A): H 8.734 8.734 7.705 1.029 RESID 51 (A): N 122.005 122.005 121.093 0.912 RESID 51 (A): HA 4.113 4.113 4.139 -0.026 RESID 51 (A): C 179.033 179.033 179.304 -0.271 RESID 51 (A): CA 54.582 54.582 54.396 0.186 RESID 51 (A): CB 18.019 18.019 19.029 -1.010 RESID 51 (A): H 7.861 7.861 8.045 -0.184 RESID 52 (L): N 117.205 117.205 117.366 -0.161 RESID 52 (L): HA 4.258 4.258 4.204 0.054 RESID 52 (L): C 177.842 177.842 178.264 -0.422 RESID 52 (L): CA 54.623 54.623 56.318 -1.695 RESID 52 (L): CB 41.609 41.609 42.568 -0.959 RESID 52 (L): H 7.277 7.277 8.289 -1.012 RESID 53 (G): N 105.824 105.824 102.869 2.955 RESID 53 (G): C 174.745 174.745 173.076 1.669 RESID 53 (G): CA 45.523 45.523 44.895 0.628 RESID 53 (G): H 7.616 7.616 7.711 -0.095 RESID 54 (A): N 122.086 122.086 123.036 -0.950 RESID 54 (A): HA 4.227 4.227 4.668 -0.441 RESID 54 (A): C 178.035 178.035 175.634 2.401 RESID 54 (A): CA 53.440 53.440 50.972 2.468 RESID 54 (A): CB 19.725 19.725 21.161 -1.436 RESID 54 (A): H 7.637 7.637 8.079 -0.442 RESID 55 (D): N 118.303 118.303 121.326 -3.023 RESID 55 (D): HA 4.746 4.746 4.755 -0.009 RESID 55 (D): C 176.129 176.129 175.082 1.047 RESID 55 (D): CA 52.995 52.995 53.642 -0.647 RESID 55 (D): CB 41.342 41.342 42.874 -1.532 RESID 55 (D): H 8.540 8.540 8.493 0.047 RESID 56 (D): N 116.381 116.381 120.945 -4.564 RESID 56 (D): HA 4.613 4.613 4.597 0.016 RESID 56 (D): C 175.638 175.638 177.572 -1.934 RESID 56 (D): CA 53.529 53.529 53.974 -0.445 RESID 56 (D): CB 42.053 42.053 42.154 -0.100 RESID 56 (D): H 7.469 7.469 8.007 -0.538 RESID 57 (N): N 118.913 118.913 124.866 -5.953 RESID 57 (N): HA 4.331 4.331 4.376 -0.045 RESID 57 (N): C 176.963 176.963 176.457 0.506 RESID 57 (N): CA 57.354 57.354 56.235 1.119 RESID 57 (N): CB 39.296 39.296 38.199 1.097 RESID 57 (N): H 9.033 9.033 8.904 0.129 RESID 58 (D): N 117.610 117.610 121.497 -3.887 RESID 58 (D): HA 4.485 4.485 4.463 0.022 RESID 58 (D): C 178.944 178.944 177.831 1.113 RESID 58 (D): CA 57.621 57.621 57.524 0.097 RESID 58 (D): CB 40.007 40.007 40.552 -0.545 RESID 58 (D): H 8.519 8.519 8.056 0.463 RESID 59 (A): N 126.800 126.800 121.939 4.861 RESID 59 (A): HA 3.978 3.978 4.052 -0.074 RESID 59 (A): C 178.974 178.974 179.341 -0.367 RESID 59 (A): CA 55.752 55.752 55.220 0.532 RESID 59 (A): CB 19.103 19.103 18.655 0.448 RESID 59 (A): H 8.067 8.067 7.773 0.294 RESID 60 (V): N 119.673 119.673 115.649 4.024 RESID 60 (V): HA 3.589 3.589 3.715 -0.126 RESID 60 (V): C 179.934 179.934 177.538 2.396 RESID 60 (V): CA 66.745 66.745 66.124 0.621 RESID 60 (V): CB 32.121 32.121 31.666 0.455 RESID 61 (K): N 119.673 119.673 121.074 -1.401 RESID 61 (K): HA 4.202 4.202 4.125 0.077 RESID 61 (K): C 180.135 180.135 179.076 1.059 RESID 61 (K): CA 59.437 59.437 59.240 0.197 RESID 61 (K): CB 32.357 32.357 32.227 0.130 RESID 61 (K): H 8.383 8.383 8.315 0.068 RESID 62 (F): N 122.324 122.324 122.795 -0.471 RESID 62 (F): HA 4.334 4.334 4.267 0.067 RESID 62 (F): C 177.038 177.038 176.965 0.073 RESID 62 (F): CA 62.691 62.691 61.650 1.041 RESID 62 (F): CB 39.207 39.207 39.311 -0.104 RESID 62 (F): H 8.510 8.510 8.479 0.031 RESID 63 (R): N 119.741 119.741 119.843 -0.102 RESID 63 (R): HA 4.074 4.074 3.931 0.143 RESID 63 (R): C 178.586 178.586 178.447 0.139 RESID 63 (R): CA 61.179 61.179 59.440 1.739 RESID 63 (R): CB 30.756 30.756 29.674 1.082 RESID 63 (R): H 8.724 8.724 8.776 -0.052 RESID 64 (S): N 113.962 113.962 115.234 -1.272 RESID 64 (S): HA 4.324 4.324 4.205 0.119 RESID 64 (S): C 177.297 177.297 176.323 0.974 RESID 64 (S): CA 61.550 61.550 62.740 -1.190 RESID 64 (S): CB 62.316 62.316 63.016 -0.700 RESID 64 (S): H 8.224 8.224 8.659 -0.435 RESID 65 (W): N 123.490 123.490 122.252 1.238 RESID 65 (W): HA 4.153 4.153 4.445 -0.292 RESID 65 (W): C 178.318 178.318 178.665 -0.347 RESID 65 (W): CA 61.712 61.712 60.376 1.336 RESID 65 (W): CB 27.287 27.287 29.610 -2.323 RESID 65 (W): H 8.054 8.054 8.133 -0.079 RESID 66 (W): N 122.351 122.351 120.506 1.845 RESID 66 (W): HA 3.088 3.088 3.243 -0.155 RESID 66 (W): C 178.959 178.959 176.479 2.480 RESID 66 (W): CA 60.253 60.253 58.780 1.473 RESID 66 (W): CB 29.510 29.510 29.604 -0.094 RESID 66 (W): H 9.333 9.333 8.810 0.523 RESID 67 (N): N 115.529 115.529 115.959 -0.430 RESID 67 (N): HA 4.376 4.376 4.613 -0.237 RESID 67 (N): C 176.591 176.591 175.384 1.207 RESID 67 (N): CA 55.308 55.308 54.939 0.369 RESID 67 (N): CB 38.495 38.495 38.697 -0.202 RESID 67 (N): H 8.586 8.586 8.447 0.139 RESID 68 (S): N 114.677 114.677 113.899 0.778 RESID 68 (S): HA 4.332 4.332 4.393 -0.061 RESID 68 (S): C 174.581 174.581 174.341 0.240 RESID 68 (S): CA 59.578 59.578 59.931 -0.353 RESID 68 (S): CB 63.670 63.670 63.791 -0.121 RESID 68 (S): H 7.600 7.600 7.432 0.168 RESID 69 (R): N 121.618 121.618 118.915 2.703 RESID 69 (R): HA 3.879 3.879 4.384 -0.505 RESID 69 (R): C 176.963 176.963 176.897 0.066 RESID 69 (R): CA 57.087 57.087 57.324 -0.237 RESID 69 (R): CB 29.955 29.955 30.676 -0.721 RESID 69 (R): H 6.992 6.992 7.077 -0.085 RESID 70 (T): N 114.140 114.140 114.091 0.049 RESID 70 (T): HA 4.030 4.030 4.021 0.009 RESID 70 (T): C 174.506 174.506 174.598 -0.092 RESID 70 (T): CA 62.513 62.513 62.899 -0.386 RESID 70 (T): CB 69.378 69.378 69.481 -0.103 RESID 71 (K): N 123.490 123.490 115.656 7.834 RESID 71 (K): HA 4.187 4.187 3.865 0.322 RESID 71 (K): C 176.531 176.531 175.567 0.964 RESID 71 (K): CA 56.286 56.286 56.783 -0.497 RESID 71 (K): CB 32.624 32.624 30.780 1.844 RESID 71 (K): H 8.051 8.051 7.899 0.152 RESID 72 (M): N 121.388 121.388 111.973 9.415 RESID 72 (M): HA 4.376 4.376 4.221 0.155 RESID 72 (M): C 176.115 176.115 175.808 0.307 RESID 72 (M): CA 55.397 55.397 57.336 -1.939 RESID 72 (M): CB 32.446 32.446 32.179 0.267 RESID 72 (M): H 8.305 8.305 7.154 1.151 RESID 73 (A): N 124.890 124.890 121.892 2.998 RESID 73 (A): HA 4.229 4.229 4.912 -0.683 RESID 73 (A): C 177.499 177.499 177.431 0.068 RESID 73 (A): CA 52.639 52.639 52.053 0.585 RESID 73 (A): CB 19.103 19.103 20.035 -0.932 RESID 73 (A): H 8.272 8.272 8.433 -0.161 RESID 74 (N): N 117.940 117.940 121.504 -3.564 RESID 74 (N): HA 4.630 4.630 4.487 0.143 RESID 74 (N): C 174.893 174.893 175.371 -0.478 RESID 74 (N): CA 53.084 53.084 56.300 -3.216 RESID 74 (N): CB 39.118 39.118 38.673 0.445 RESID 74 (N): H 8.408 8.408 9.227 -0.819 RESID 75 (D): N 120.439 120.439 114.289 6.150 RESID 75 (D): HA 4.542 4.542 4.805 -0.263 RESID 75 (D): C 175.861 175.861 174.731 1.130 RESID 75 (D): CA 54.240 54.240 53.082 1.158 RESID 75 (D): CB 41.075 41.075 40.345 0.730 RESID 75 (D): H 8.298 8.298 8.048 0.250 N HA C CA CB H RESID 12 (Y): 3.986 -0.477 1.721 1.286 -1.787 0.125 RESID 13 (R): 4.766 -0.127 0.284 0.646 -2.594 -0.271 RESID 14 (G): -6.757 ----- -1.097 -1.231 ----- -1.143 RESID 15 (R): -3.471 0.051 0.305 2.300 2.472 0.816 RESID 16 (G): 1.410 ----- -1.083 0.225 ----- 0.551 RESID 17 (V): 4.098 0.047 -0.810 -1.254 0.559 ----- RESID 18 (A): -0.747 0.262 0.233 0.406 -0.218 0.053 RESID 19 (L): 5.114 0.494 0.816 -1.163 1.688 0.507 RESID 20 (T): 1.326 0.177 2.062 -1.496 0.632 ----- RESID 21 (D): 0.459 0.105 0.531 0.145 -0.808 0.201 RESID 22 (D): -2.898 -0.053 0.621 0.978 -1.308 0.349 RESID 23 (E): 0.221 -0.039 -0.263 0.194 0.872 -0.872 RESID 24 (Y): -0.050 0.436 0.260 0.946 -0.087 0.929 RESID 25 (D): 1.227 0.047 0.238 -0.050 -0.772 0.246 RESID 26 (E): 2.626 -0.048 -1.228 0.752 1.375 -0.114 RESID 27 (W): 0.361 -0.020 0.600 -0.875 2.202 0.183 RESID 28 (R): -0.433 0.018 1.341 -1.046 0.288 0.498 RESID 29 (E): 1.989 -0.025 0.472 -0.259 -0.242 0.945 RESID 30 (H): 2.364 -1.217 -1.212 0.951 -2.278 0.199 RESID 31 (N): -0.098 0.009 1.212 -1.073 -1.293 -0.901 RESID 32 (A): -0.850 0.116 0.343 -0.355 -0.071 0.671 RESID 33 (S): -2.016 -0.104 ----- 0.388 0.234 -0.099 RESID 34 (R): ----- -0.034 -0.975 1.488 ----- ----- RESID 35 (K): 0.029 -0.016 -0.390 0.116 -0.924 -0.255 RESID 36 (L): 3.357 -0.019 -0.223 -0.250 1.546 0.417 RESID 37 (D): 0.203 -0.256 0.681 -0.564 0.171 0.241 RESID 38 (L): 0.109 -0.264 4.107 1.465 -0.621 -0.182 RESID 39 (S): 4.104 -0.183 -0.655 0.279 0.748 0.941 RESID 40 (V): -0.714 0.531 -0.123 0.863 -0.013 ----- RESID 41 (E): -0.949 0.059 0.908 0.164 0.133 0.049 RESID 42 (D): 1.897 0.093 1.237 0.152 -0.311 -0.315 RESID 43 (F): 1.249 -0.044 -1.146 -0.229 0.595 1.094 RESID 44 (L): 0.985 -0.295 1.355 -0.194 0.264 -0.005 RESID 45 (M): -0.130 0.149 -0.466 -0.867 -0.384 -0.298 RESID 46 (L): 4.388 0.186 -2.270 -0.040 1.340 -0.259 RESID 47 (R): 2.016 -1.095 0.298 -0.719 1.163 0.258 RESID 48 (H): -2.609 0.165 -0.404 -0.073 0.633 -0.623 RESID 49 (R): -1.241 0.071 0.475 -0.451 -1.300 -0.695 RESID 50 (A): 0.263 -0.156 1.743 0.230 0.737 1.029 RESID 51 (A): 0.912 -0.026 -0.271 0.186 -1.010 -0.184 RESID 52 (L): -0.161 0.054 -0.422 -1.695 -0.959 -1.012 RESID 53 (G): 2.955 ----- 1.669 0.628 ----- -0.095 RESID 54 (A): -0.950 -0.441 2.401 2.468 -1.436 -0.442 RESID 55 (D): -3.023 -0.009 1.047 -0.647 -1.532 0.047 RESID 56 (D): -4.564 0.016 -1.934 -0.445 -0.100 -0.538 RESID 57 (N): -5.953 -0.045 0.506 1.119 1.097 0.129 RESID 58 (D): -3.887 0.022 1.113 0.097 -0.545 0.463 RESID 59 (A): 4.861 -0.074 -0.367 0.532 0.448 0.294 RESID 60 (V): 4.024 -0.126 2.396 0.621 0.455 ----- RESID 61 (K): -1.401 0.077 1.059 0.197 0.130 0.068 RESID 62 (F): -0.471 0.067 0.073 1.041 -0.104 0.031 RESID 63 (R): -0.102 0.143 0.139 1.739 1.082 -0.052 RESID 64 (S): -1.272 0.119 0.974 -1.190 -0.700 -0.435 RESID 65 (W): 1.238 -0.292 -0.347 1.336 -2.323 -0.079 RESID 66 (W): 1.845 -0.155 2.480 1.473 -0.094 0.523 RESID 67 (N): -0.430 -0.237 1.207 0.369 -0.202 0.139 RESID 68 (S): 0.778 -0.061 0.240 -0.353 -0.121 0.168 RESID 69 (R): 2.703 -0.505 0.066 -0.237 -0.721 -0.085 RESID 70 (T): 0.049 0.009 -0.092 -0.386 -0.103 ----- RESID 71 (K): 7.834 0.322 0.964 -0.497 1.844 0.152 RESID 72 (M): 9.415 0.155 0.307 -1.939 0.267 1.151 RESID 73 (A): 2.998 -0.683 0.068 0.585 -0.932 -0.161 RESID 74 (N): -3.564 0.143 -0.478 -3.216 0.445 -0.819 RESID 75 (D): 6.150 -0.263 1.130 1.158 0.730 0.250 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 64 Average Difference: -0.703 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 68 Average Difference: 0.029 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 64 Average Difference: -0.393 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 65 Average Difference: -0.089 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 61 Average Difference: 0.049 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 58 Average Difference: -0.065 +/- 0.528 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 112.793 1.612 RESID 11 (T): HA 4.246 4.246 4.144 0.102 RESID 11 (T): C 174.586 174.586 172.552 2.034 RESID 11 (T): CA 62.246 62.246 61.376 0.870 RESID 11 (T): CB 69.310 69.310 70.597 -1.287 RESID 12 (Y): N 123.008 123.008 118.985 4.023 RESID 12 (Y): HA 4.395 4.395 4.944 -0.549 RESID 12 (Y): C 176.070 176.070 174.069 2.001 RESID 12 (Y): CA 58.510 58.510 56.523 1.987 RESID 12 (Y): CB 38.584 38.584 41.097 -2.513 RESID 12 (Y): H 8.274 8.274 8.317 -0.043 RESID 13 (R): N 123.852 123.852 119.148 4.704 RESID 13 (R): HA 4.250 4.250 4.394 -0.144 RESID 13 (R): C 176.829 176.829 176.506 0.323 RESID 13 (R): CA 56.375 56.375 55.846 0.529 RESID 13 (R): CB 30.489 30.489 33.062 -2.572 RESID 13 (R): H 8.371 8.371 8.633 -0.262 RESID 14 (G): N 108.394 108.394 114.881 -6.487 RESID 14 (G): C 173.911 173.911 174.939 -1.028 RESID 14 (G): CA 45.167 45.167 46.339 -1.172 RESID 14 (G): H 7.646 7.646 8.770 -1.124 RESID 15 (R): N 121.238 121.238 124.325 -3.087 RESID 15 (R): HA 4.266 4.266 4.249 0.017 RESID 15 (R): C 177.053 177.053 176.714 0.339 RESID 15 (R): CA 56.286 56.286 54.003 2.283 RESID 15 (R): CB 30.578 30.578 28.125 2.453 RESID 15 (R): H 8.568 8.568 7.646 0.922 RESID 16 (G): N 110.085 110.085 108.356 1.729 RESID 16 (G): C 173.911 173.911 174.894 -0.983 RESID 16 (G): CA 45.523 45.523 45.340 0.183 RESID 16 (G): H 8.525 8.525 7.924 0.601 RESID 17 (V): N 119.300 119.300 115.535 3.765 RESID 17 (V): HA 4.049 4.049 4.012 0.037 RESID 17 (V): C 175.147 175.147 175.671 -0.524 RESID 17 (V): CA 61.890 61.890 63.273 -1.383 RESID 17 (V): CB 32.713 32.713 32.449 0.264 RESID 18 (A): N 128.131 128.131 129.252 -1.121 RESID 18 (A): HA 4.334 4.334 4.071 0.263 RESID 18 (A): C 177.082 177.082 176.645 0.437 RESID 18 (A): CA 52.016 52.016 51.605 0.411 RESID 18 (A): CB 19.014 19.014 19.248 -0.234 RESID 18 (A): H 8.367 8.367 8.214 0.153 RESID 19 (L): N 122.503 122.503 117.562 4.941 RESID 19 (L): HA 4.638 4.638 4.089 0.549 RESID 19 (L): C 177.058 177.058 175.991 1.067 RESID 19 (L): CA 54.596 54.596 55.749 -1.153 RESID 19 (L): CB 43.832 43.832 42.238 1.594 RESID 19 (L): H 8.160 8.160 7.658 0.502 RESID 20 (T): N 115.199 115.199 113.781 1.418 RESID 20 (T): HA 4.524 4.524 4.367 0.157 RESID 20 (T): C 177.950 177.950 175.678 2.272 RESID 20 (T): CA 61.001 61.001 61.541 -0.540 RESID 20 (T): CB 70.697 70.697 70.477 0.220 RESID 21 (D): N 121.413 121.413 123.681 -2.268 RESID 21 (D): HA 4.516 4.516 4.349 0.167 RESID 21 (D): C 178.378 178.378 177.848 0.530 RESID 21 (D): CA 57.798 57.798 58.961 -1.163 RESID 21 (D): CB 39.918 39.918 41.012 -1.094 RESID 21 (D): H 8.962 8.962 8.898 0.064 RESID 22 (D): N 117.981 117.981 119.918 -1.937 RESID 22 (D): HA 4.556 4.556 4.479 0.077 RESID 22 (D): C 178.869 178.869 178.240 0.629 RESID 22 (D): CA 57.709 57.709 57.169 0.540 RESID 22 (D): CB 40.274 40.274 41.139 -0.865 RESID 22 (D): H 8.467 8.467 8.274 0.193 RESID 23 (E): N 120.900 120.900 120.376 0.524 RESID 23 (E): HA 4.178 4.178 4.178 -0.000 RESID 23 (E): C 178.452 178.452 178.827 -0.375 RESID 23 (E): CA 59.667 59.667 59.515 0.152 RESID 23 (E): CB 30.688 30.688 29.753 0.935 RESID 23 (E): H 7.933 7.933 8.657 -0.724 RESID 24 (Y): N 119.764 119.764 120.176 -0.412 RESID 24 (Y): HA 4.323 4.323 3.924 0.399 RESID 24 (Y): C 177.589 177.589 177.506 0.083 RESID 24 (Y): CA 62.498 62.498 61.493 1.004 RESID 24 (Y): CB 38.479 38.479 38.529 -0.050 RESID 24 (Y): H 8.539 8.539 7.802 0.737 RESID 25 (D): N 119.296 119.296 118.398 0.898 RESID 25 (D): HA 4.476 4.476 4.412 0.064 RESID 25 (D): C 179.078 179.078 178.894 0.184 RESID 25 (D): CA 57.532 57.532 58.047 -0.515 RESID 25 (D): CB 40.181 40.181 40.832 -0.651 RESID 25 (D): H 8.369 8.369 7.824 0.545 RESID 26 (E): N 121.770 121.770 119.014 2.756 RESID 26 (E): HA 4.205 4.205 4.276 -0.071 RESID 26 (E): C 177.514 177.514 178.757 -1.243 RESID 26 (E): CA 59.400 59.400 58.158 1.242 RESID 26 (E): CB 30.777 30.777 29.186 1.591 RESID 26 (E): H 8.356 8.356 8.627 -0.271 RESID 27 (W): N 122.248 122.248 121.858 0.390 RESID 27 (W): HA 4.178 4.178 4.140 0.038 RESID 27 (W): C 177.873 177.873 177.335 0.538 RESID 27 (W): CA 59.885 59.885 60.822 -0.937 RESID 27 (W): CB 30.578 30.578 28.341 2.237 RESID 27 (W): H 8.314 8.314 8.034 0.280 RESID 28 (R): N 117.274 117.274 117.415 -0.141 RESID 28 (R): HA 3.070 3.070 3.063 0.007 RESID 28 (R): C 179.775 179.775 178.443 1.332 RESID 28 (R): CA 58.421 58.421 59.400 -0.979 RESID 28 (R): CB 29.734 29.734 29.430 0.304 RESID 28 (R): H 7.974 7.974 7.305 0.669 RESID 29 (E): N 121.770 121.770 119.726 2.044 RESID 29 (E): HA 4.049 4.049 4.046 0.003 RESID 29 (E): C 178.720 178.720 177.795 0.925 RESID 29 (E): CA 58.955 58.955 59.084 -0.129 RESID 29 (E): CB 29.511 29.511 29.848 -0.337 RESID 29 (E): H 8.591 8.591 7.568 1.023 RESID 30 (H): N 121.863 121.863 120.249 1.614 RESID 30 (H): HA 3.135 3.135 4.351 -1.216 RESID 30 (H): C 176.308 176.308 177.470 -1.162 RESID 30 (H): CA 60.253 60.253 59.286 0.967 RESID 30 (H): CB 27.869 27.869 30.156 -2.287 RESID 30 (H): H 8.723 8.723 8.637 0.086 RESID 31 (N): N 117.257 117.257 117.563 -0.306 RESID 31 (N): HA 4.056 4.056 4.072 -0.016 RESID 31 (N): C 178.035 178.035 176.903 1.132 RESID 31 (N): CA 55.179 55.179 56.218 -1.039 RESID 31 (N): CB 36.823 36.823 38.367 -1.544 RESID 31 (N): H 7.405 7.405 8.126 -0.721 RESID 32 (A): N 120.650 120.650 121.933 -1.283 RESID 32 (A): HA 4.065 4.065 3.957 0.108 RESID 32 (A): C 180.463 180.463 180.327 0.136 RESID 32 (A): CA 54.685 54.685 54.814 -0.129 RESID 32 (A): CB 18.213 18.213 18.406 -0.193 RESID 32 (A): H 7.905 7.905 7.249 0.656 RESID 33 (S): N 112.890 112.890 114.955 -2.065 RESID 33 (S): HA 4.205 4.205 4.285 -0.080 RESID 33 (S): CA 61.074 61.074 61.119 -0.045 RESID 33 (S): CB 63.834 63.834 63.667 0.167 RESID 33 (S): H 8.569 8.569 8.639 -0.070 RESID 34 (R): HA 4.161 4.161 4.054 0.107 RESID 34 (R): C 174.641 174.641 175.666 -1.025 RESID 34 (R): CA 56.019 56.019 54.732 1.287 RESID 35 (K): N 117.509 117.509 115.459 2.050 RESID 35 (K): HA 3.888 3.888 3.952 -0.064 RESID 35 (K): C 175.501 175.501 176.005 -0.504 RESID 35 (K): CA 57.087 57.087 57.153 -0.066 RESID 35 (K): CB 28.710 28.710 29.393 -0.683 RESID 35 (K): H 7.492 7.492 7.702 -0.210 RESID 36 (L): N 118.727 118.727 116.327 2.400 RESID 36 (L): HA 4.595 4.595 4.514 0.081 RESID 36 (L): C 175.281 175.281 176.231 -0.950 RESID 36 (L): CA 52.791 52.791 52.844 -0.053 RESID 36 (L): CB 46.374 46.374 42.993 3.381 RESID 36 (L): H 8.165 8.165 7.004 1.161 RESID 37 (D): N 121.035 121.035 119.684 1.351 RESID 37 (D): HA 4.740 4.740 4.703 0.037 RESID 37 (D): C 175.921 175.921 174.929 0.992 RESID 37 (D): CA 52.791 52.791 53.522 -0.731 RESID 37 (D): CB 41.300 41.300 41.616 -0.316 RESID 37 (D): H 8.403 8.403 8.078 0.325 RESID 38 (L): N 119.070 119.070 119.832 -0.762 RESID 38 (L): HA 4.661 4.661 4.850 -0.189 RESID 38 (L): C 180.209 180.209 175.718 4.491 RESID 38 (L): CA 55.308 55.308 53.574 1.734 RESID 38 (L): CB 43.210 43.210 44.942 -1.732 RESID 38 (L): H 7.515 7.515 8.018 -0.503 RESID 39 (S): N 122.093 122.093 115.785 6.308 RESID 39 (S): HA 4.663 4.663 5.041 -0.378 RESID 39 (S): C 174.730 174.730 174.939 -0.209 RESID 39 (S): CA 57.343 57.343 56.709 0.634 RESID 39 (S): CB 64.879 64.879 64.776 0.103 RESID 39 (S): H 9.706 9.706 8.475 1.231 RESID 40 (V): N 122.917 122.917 123.405 -0.488 RESID 40 (V): HA 2.668 2.668 2.184 0.484 RESID 40 (V): C 177.187 177.187 177.278 -0.091 RESID 40 (V): CA 66.372 66.372 65.377 0.995 RESID 40 (V): CB 30.853 30.853 30.869 -0.016 RESID 41 (E): N 118.661 118.661 119.700 -1.039 RESID 41 (E): HA 3.815 3.815 3.794 0.021 RESID 41 (E): C 179.108 179.108 178.150 0.958 RESID 41 (E): CA 60.734 60.734 60.523 0.211 RESID 41 (E): CB 28.888 28.888 28.829 0.059 RESID 41 (E): H 8.725 8.725 8.715 0.010 RESID 42 (D): N 120.291 120.291 119.174 1.117 RESID 42 (D): HA 4.424 4.424 4.303 0.121 RESID 42 (D): C 179.703 179.703 178.153 1.550 RESID 42 (D): CA 57.443 57.443 57.953 -0.510 RESID 42 (D): CB 40.007 40.007 40.170 -0.163 RESID 42 (D): H 7.979 7.979 8.306 -0.327 RESID 43 (F): N 123.091 123.091 120.746 2.345 RESID 43 (F): HA 4.010 4.010 4.030 -0.020 RESID 43 (F): C 175.459 175.459 176.554 -1.095 RESID 43 (F): CA 61.148 61.148 61.387 -0.239 RESID 43 (F): CB 39.733 39.733 39.221 0.512 RESID 43 (F): H 8.656 8.656 7.420 1.236 RESID 44 (L): N 119.965 119.965 118.551 1.414 RESID 44 (L): HA 3.430 3.430 3.665 -0.235 RESID 44 (L): C 180.537 180.537 178.955 1.582 RESID 44 (L): CA 57.716 57.716 57.817 -0.101 RESID 44 (L): CB 41.225 41.225 40.701 0.524 RESID 44 (L): H 8.702 8.702 8.631 0.071 RESID 45 (M): N 118.100 118.100 118.508 -0.408 RESID 45 (M): HA 4.117 4.117 4.034 0.083 RESID 45 (M): C 178.274 178.274 178.775 -0.501 RESID 45 (M): CA 58.421 58.421 59.297 -0.876 RESID 45 (M): CB 32.268 32.268 32.807 -0.539 RESID 45 (M): H 7.829 7.829 7.966 -0.137 RESID 46 (L): N 123.359 123.359 119.440 3.919 RESID 46 (L): HA 3.842 3.842 3.695 0.147 RESID 46 (L): C 176.531 176.531 178.963 -2.432 RESID 46 (L): CA 57.618 57.618 57.576 0.042 RESID 46 (L): CB 41.793 41.793 40.514 1.279 RESID 46 (L): H 7.659 7.659 7.873 -0.214 RESID 47 (R): N 118.271 118.271 117.722 0.549 RESID 47 (R): HA 2.751 2.751 3.588 -0.837 RESID 47 (R): C 178.363 178.363 177.874 0.489 RESID 47 (R): CA 58.004 58.004 59.239 -1.235 RESID 47 (R): CB 30.107 30.107 29.720 0.387 RESID 47 (R): H 7.955 7.955 7.712 0.243 RESID 48 (H): N 117.915 117.915 118.846 -0.931 RESID 48 (H): HA 4.225 4.225 4.035 0.190 RESID 48 (H): C 177.097 177.097 177.663 -0.566 RESID 48 (H): CA 59.311 59.311 59.374 -0.063 RESID 48 (H): CB 30.578 30.578 29.777 0.801 RESID 48 (H): H 7.609 7.609 8.236 -0.627 RESID 49 (R): N 116.831 116.831 118.073 -1.242 RESID 49 (R): HA 3.978 3.978 3.900 0.078 RESID 49 (R): C 179.242 179.242 178.744 0.498 RESID 49 (R): CA 59.059 59.059 59.327 -0.268 RESID 49 (R): CB 28.690 28.690 30.003 -1.312 RESID 49 (R): H 7.980 7.980 8.447 -0.467 RESID 50 (A): N 122.916 122.916 122.332 0.584 RESID 50 (A): HA 3.980 3.980 4.138 -0.158 RESID 50 (A): C 181.207 181.207 179.428 1.779 RESID 50 (A): CA 55.041 55.041 54.725 0.316 RESID 50 (A): CB 19.192 19.192 18.489 0.703 RESID 50 (A): H 8.734 8.734 7.493 1.241 RESID 51 (A): N 122.005 122.005 120.787 1.218 RESID 51 (A): HA 4.113 4.113 4.077 0.036 RESID 51 (A): C 179.033 179.033 179.360 -0.327 RESID 51 (A): CA 54.582 54.582 54.613 -0.031 RESID 51 (A): CB 18.019 18.019 18.992 -0.973 RESID 51 (A): H 7.861 7.861 8.063 -0.202 RESID 52 (L): N 117.205 117.205 117.017 0.188 RESID 52 (L): HA 4.258 4.258 4.380 -0.122 RESID 52 (L): C 177.842 177.842 178.450 -0.608 RESID 52 (L): CA 54.623 54.623 56.322 -1.699 RESID 52 (L): CB 41.609 41.609 42.643 -1.034 RESID 52 (L): H 7.277 7.277 8.624 -1.347 RESID 53 (G): N 105.824 105.824 102.319 3.505 RESID 53 (G): C 174.745 174.745 173.318 1.427 RESID 53 (G): CA 45.523 45.523 45.033 0.490 RESID 53 (G): H 7.616 7.616 7.782 -0.166 RESID 54 (A): N 122.086 122.086 123.077 -0.991 RESID 54 (A): HA 4.227 4.227 4.536 -0.309 RESID 54 (A): C 178.035 178.035 175.969 2.066 RESID 54 (A): CA 53.440 53.440 51.410 2.030 RESID 54 (A): CB 19.725 19.725 20.488 -0.763 RESID 54 (A): H 7.637 7.637 7.740 -0.103 RESID 55 (D): N 118.303 118.303 121.559 -3.256 RESID 55 (D): HA 4.746 4.746 4.753 -0.007 RESID 55 (D): C 176.129 176.129 174.893 1.236 RESID 55 (D): CA 52.995 52.995 53.700 -0.705 RESID 55 (D): CB 41.342 41.342 42.147 -0.805 RESID 55 (D): H 8.540 8.540 8.453 0.087 RESID 56 (D): N 116.381 116.381 120.481 -4.100 RESID 56 (D): HA 4.613 4.613 4.613 -0.000 RESID 56 (D): C 175.638 175.638 177.381 -1.743 RESID 56 (D): CA 53.529 53.529 54.010 -0.481 RESID 56 (D): CB 42.053 42.053 42.068 -0.015 RESID 56 (D): H 7.469 7.469 7.910 -0.441 RESID 57 (N): N 118.913 118.913 124.991 -6.078 RESID 57 (N): HA 4.331 4.331 4.296 0.035 RESID 57 (N): C 176.963 176.963 176.740 0.223 RESID 57 (N): CA 57.354 57.354 56.402 0.952 RESID 57 (N): CB 39.296 39.296 38.045 1.251 RESID 57 (N): H 9.033 9.033 8.938 0.095 RESID 58 (D): N 117.610 117.610 120.440 -2.830 RESID 58 (D): HA 4.485 4.485 4.394 0.091 RESID 58 (D): C 178.944 178.944 178.222 0.722 RESID 58 (D): CA 57.621 57.621 56.809 0.812 RESID 58 (D): CB 40.007 40.007 39.980 0.027 RESID 58 (D): H 8.519 8.519 8.032 0.487 RESID 59 (A): N 126.800 126.800 121.502 5.298 RESID 59 (A): HA 3.978 3.978 4.113 -0.135 RESID 59 (A): C 178.974 178.974 179.437 -0.463 RESID 59 (A): CA 55.752 55.752 55.044 0.708 RESID 59 (A): CB 19.103 19.103 18.775 0.328 RESID 59 (A): H 8.067 8.067 7.933 0.134 RESID 60 (V): N 119.673 119.673 116.071 3.602 RESID 60 (V): HA 3.589 3.589 3.709 -0.120 RESID 60 (V): C 179.934 179.934 177.604 2.330 RESID 60 (V): CA 66.745 66.745 66.002 0.743 RESID 60 (V): CB 32.121 32.121 31.610 0.511 RESID 61 (K): N 119.673 119.673 120.869 -1.196 RESID 61 (K): HA 4.202 4.202 4.044 0.158 RESID 61 (K): C 180.135 180.135 179.153 0.982 RESID 61 (K): CA 59.437 59.437 59.493 -0.056 RESID 61 (K): CB 32.357 32.357 32.090 0.267 RESID 61 (K): H 8.383 8.383 8.568 -0.185 RESID 62 (F): N 122.324 122.324 121.918 0.406 RESID 62 (F): HA 4.334 4.334 4.282 0.052 RESID 62 (F): C 177.038 177.038 177.030 0.008 RESID 62 (F): CA 62.691 62.691 61.325 1.366 RESID 62 (F): CB 39.207 39.207 39.337 -0.129 RESID 62 (F): H 8.510 8.510 7.851 0.659 RESID 63 (R): N 119.741 119.741 120.040 -0.299 RESID 63 (R): HA 4.074 4.074 3.907 0.167 RESID 63 (R): C 178.586 178.586 178.507 0.079 RESID 63 (R): CA 61.179 61.179 59.529 1.650 RESID 63 (R): CB 30.756 30.756 29.618 1.138 RESID 63 (R): H 8.724 8.724 8.748 -0.024 RESID 64 (S): N 113.962 113.962 114.633 -0.671 RESID 64 (S): HA 4.324 4.324 4.175 0.149 RESID 64 (S): C 177.297 177.297 175.884 1.413 RESID 64 (S): CA 61.550 61.550 61.782 -0.232 RESID 64 (S): CB 62.316 62.316 63.080 -0.764 RESID 64 (S): H 8.224 8.224 8.583 -0.359 RESID 65 (W): N 123.490 123.490 122.266 1.224 RESID 65 (W): HA 4.153 4.153 4.498 -0.345 RESID 65 (W): C 178.318 178.318 177.904 0.414 RESID 65 (W): CA 61.712 61.712 59.323 2.389 RESID 65 (W): CB 27.287 27.287 29.835 -2.549 RESID 65 (W): H 8.054 8.054 7.596 0.458 RESID 66 (W): N 122.351 122.351 121.158 1.193 RESID 66 (W): HA 3.088 3.088 3.134 -0.046 RESID 66 (W): C 178.959 178.959 176.168 2.791 RESID 66 (W): CA 60.253 60.253 58.836 1.417 RESID 66 (W): CB 29.510 29.510 29.585 -0.075 RESID 66 (W): H 9.333 9.333 8.812 0.521 RESID 67 (N): N 115.529 115.529 115.650 -0.121 RESID 67 (N): HA 4.376 4.376 4.622 -0.246 RESID 67 (N): C 176.591 176.591 175.538 1.053 RESID 67 (N): CA 55.308 55.308 54.687 0.621 RESID 67 (N): CB 38.495 38.495 38.611 -0.116 RESID 67 (N): H 8.586 8.586 8.310 0.276 RESID 68 (S): N 114.677 114.677 113.903 0.774 RESID 68 (S): HA 4.332 4.332 4.419 -0.087 RESID 68 (S): C 174.581 174.581 174.311 0.270 RESID 68 (S): CA 59.578 59.578 59.677 -0.099 RESID 68 (S): CB 63.670 63.670 63.867 -0.197 RESID 68 (S): H 7.600 7.600 7.399 0.201 RESID 69 (R): N 121.618 121.618 118.770 2.848 RESID 69 (R): HA 3.879 3.879 4.394 -0.515 RESID 69 (R): C 176.963 176.963 177.228 -0.265 RESID 69 (R): CA 57.087 57.087 57.092 -0.005 RESID 69 (R): CB 29.955 29.955 30.304 -0.349 RESID 69 (R): H 6.992 6.992 7.017 -0.025 RESID 70 (T): N 114.140 114.140 114.086 0.054 RESID 70 (T): HA 4.030 4.030 3.950 0.080 RESID 70 (T): C 174.506 174.506 174.829 -0.323 RESID 70 (T): CA 62.513 62.513 62.836 -0.323 RESID 70 (T): CB 69.378 69.378 69.231 0.147 RESID 71 (K): N 123.490 123.490 116.173 7.317 RESID 71 (K): HA 4.187 4.187 3.843 0.344 RESID 71 (K): C 176.531 176.531 175.395 1.136 RESID 71 (K): CA 56.286 56.286 56.800 -0.514 RESID 71 (K): CB 32.624 32.624 30.795 1.829 RESID 71 (K): H 8.051 8.051 7.808 0.243 RESID 72 (M): N 121.388 121.388 111.400 9.988 RESID 72 (M): HA 4.376 4.376 4.328 0.048 RESID 72 (M): C 176.115 176.115 175.853 0.262 RESID 72 (M): CA 55.397 55.397 57.458 -2.061 RESID 72 (M): CB 32.446 32.446 32.208 0.238 RESID 72 (M): H 8.305 8.305 7.227 1.078 RESID 73 (A): N 124.890 124.890 121.779 3.111 RESID 73 (A): HA 4.229 4.229 4.881 -0.652 RESID 73 (A): C 177.499 177.499 176.786 0.713 RESID 73 (A): CA 52.639 52.639 51.621 1.018 RESID 73 (A): CB 19.103 19.103 20.209 -1.106 RESID 73 (A): H 8.272 8.272 8.431 -0.159 RESID 74 (N): N 117.940 117.940 123.521 -5.581 RESID 74 (N): HA 4.630 4.630 4.409 0.221 RESID 74 (N): C 174.893 174.893 174.663 0.230 RESID 74 (N): CA 53.084 53.084 54.309 -1.225 RESID 74 (N): CB 39.118 39.118 36.568 2.550 RESID 74 (N): H 8.408 8.408 8.976 -0.568 RESID 75 (D): N 120.439 120.439 113.176 7.263 RESID 75 (D): HA 4.542 4.542 4.135 0.407 RESID 75 (D): C 175.861 175.861 175.550 0.311 RESID 75 (D): CA 54.240 54.240 55.150 -0.910 RESID 75 (D): CB 41.075 41.075 38.918 2.157 RESID 75 (D): H 8.298 8.298 9.024 -0.726 N HA C CA CB H RESID 12 (Y): 4.023 -0.549 2.001 1.987 -2.513 -0.043 RESID 13 (R): 4.704 -0.144 0.323 0.529 -2.572 -0.262 RESID 14 (G): -6.487 ----- -1.028 -1.172 ----- -1.124 RESID 15 (R): -3.087 0.017 0.339 2.283 2.453 0.922 RESID 16 (G): 1.729 ----- -0.983 0.183 ----- 0.601 RESID 17 (V): 3.765 0.037 -0.524 -1.383 0.264 ----- RESID 18 (A): -1.121 0.263 0.437 0.411 -0.234 0.153 RESID 19 (L): 4.941 0.549 1.067 -1.153 1.594 0.502 RESID 20 (T): 1.418 0.157 2.272 -0.540 0.220 ----- RESID 21 (D): -2.268 0.167 0.530 -1.163 -1.094 0.064 RESID 22 (D): -1.937 0.077 0.629 0.540 -0.865 0.193 RESID 23 (E): 0.524 -0.000 -0.375 0.152 0.935 -0.724 RESID 24 (Y): -0.412 0.399 0.083 1.004 -0.050 0.737 RESID 25 (D): 0.898 0.064 0.184 -0.515 -0.651 0.545 RESID 26 (E): 2.756 -0.071 -1.243 1.242 1.591 -0.271 RESID 27 (W): 0.390 0.038 0.538 -0.937 2.237 0.280 RESID 28 (R): -0.141 0.007 1.332 -0.979 0.304 0.669 RESID 29 (E): 2.044 0.003 0.925 -0.129 -0.337 1.023 RESID 30 (H): 1.614 -1.216 -1.162 0.967 -2.287 0.086 RESID 31 (N): -0.306 -0.016 1.132 -1.039 -1.544 -0.721 RESID 32 (A): -1.283 0.108 0.136 -0.129 -0.193 0.656 RESID 33 (S): -2.065 -0.080 ----- -0.045 0.167 -0.070 RESID 34 (R): ----- 0.107 -1.025 1.287 ----- ----- RESID 35 (K): 2.050 -0.064 -0.504 -0.066 -0.683 -0.210 RESID 36 (L): 2.400 0.081 -0.950 -0.053 3.381 1.161 RESID 37 (D): 1.351 0.037 0.992 -0.731 -0.316 0.325 RESID 38 (L): -0.762 -0.189 4.491 1.734 -1.732 -0.503 RESID 39 (S): 6.308 -0.378 -0.209 0.634 0.103 1.231 RESID 40 (V): -0.488 0.484 -0.091 0.995 -0.016 ----- RESID 41 (E): -1.039 0.021 0.958 0.211 0.059 0.010 RESID 42 (D): 1.117 0.121 1.550 -0.510 -0.163 -0.327 RESID 43 (F): 2.345 -0.020 -1.095 -0.239 0.512 1.236 RESID 44 (L): 1.414 -0.235 1.582 -0.101 0.524 0.071 RESID 45 (M): -0.408 0.083 -0.501 -0.876 -0.539 -0.137 RESID 46 (L): 3.919 0.147 -2.432 0.042 1.279 -0.214 RESID 47 (R): 0.549 -0.837 0.489 -1.235 0.387 0.243 RESID 48 (H): -0.931 0.190 -0.566 -0.063 0.801 -0.627 RESID 49 (R): -1.242 0.078 0.498 -0.268 -1.312 -0.467 RESID 50 (A): 0.584 -0.158 1.779 0.316 0.703 1.241 RESID 51 (A): 1.218 0.036 -0.327 -0.031 -0.973 -0.202 RESID 52 (L): 0.188 -0.122 -0.608 -1.699 -1.034 -1.347 RESID 53 (G): 3.505 ----- 1.427 0.490 ----- -0.166 RESID 54 (A): -0.991 -0.309 2.066 2.030 -0.763 -0.103 RESID 55 (D): -3.256 -0.007 1.236 -0.705 -0.805 0.087 RESID 56 (D): -4.100 -0.000 -1.743 -0.481 -0.015 -0.441 RESID 57 (N): -6.078 0.035 0.223 0.952 1.251 0.095 RESID 58 (D): -2.830 0.091 0.722 0.812 0.027 0.487 RESID 59 (A): 5.298 -0.135 -0.463 0.708 0.328 0.134 RESID 60 (V): 3.602 -0.120 2.330 0.743 0.511 ----- RESID 61 (K): -1.196 0.158 0.982 -0.056 0.267 -0.185 RESID 62 (F): 0.406 0.052 0.008 1.366 -0.129 0.659 RESID 63 (R): -0.299 0.167 0.079 1.650 1.138 -0.024 RESID 64 (S): -0.671 0.149 1.413 -0.232 -0.764 -0.359 RESID 65 (W): 1.224 -0.345 0.414 2.389 -2.549 0.458 RESID 66 (W): 1.193 -0.046 2.791 1.417 -0.075 0.521 RESID 67 (N): -0.121 -0.246 1.053 0.621 -0.116 0.276 RESID 68 (S): 0.774 -0.087 0.270 -0.099 -0.197 0.201 RESID 69 (R): 2.848 -0.515 -0.265 -0.005 -0.349 -0.025 RESID 70 (T): 0.054 0.080 -0.323 -0.323 0.147 ----- RESID 71 (K): 7.317 0.344 1.136 -0.514 1.829 0.243 RESID 72 (M): 9.988 0.048 0.262 -2.061 0.238 1.078 RESID 73 (A): 3.111 -0.652 0.713 1.018 -1.106 -0.159 RESID 74 (N): -5.581 0.221 0.230 -1.225 2.550 -0.568 RESID 75 (D): 7.263 0.407 0.311 -0.910 2.157 -0.726 DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 64 Average Difference: -0.802 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 68 Average Difference: 0.005 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 64 Average Difference: -0.430 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 65 Average Difference: -0.122 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 61 Average Difference: -0.011 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 58 Average Difference: -0.107 +/- 0.577 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.425 0.980 RESID 11 (T): HA 4.246 4.246 4.189 0.057 RESID 11 (T): C 174.586 174.586 173.329 1.257 RESID 11 (T): CA 62.246 62.246 60.316 1.930 RESID 11 (T): CB 69.310 69.310 70.124 -0.814 RESID 12 (Y): N 123.008 123.008 119.167 3.841 RESID 12 (Y): HA 4.395 4.395 4.981 -0.586 RESID 12 (Y): C 176.070 176.070 174.476 1.594 RESID 12 (Y): CA 58.510 58.510 56.764 1.746 RESID 12 (Y): CB 38.584 38.584 40.296 -1.712 RESID 12 (Y): H 8.274 8.274 7.780 0.494 RESID 13 (R): N 123.852 123.852 120.415 3.437 RESID 13 (R): HA 4.250 4.250 4.362 -0.112 RESID 13 (R): C 176.829 176.829 175.286 1.543 RESID 13 (R): CA 56.375 56.375 55.997 0.378 RESID 13 (R): CB 30.489 30.489 33.252 -2.763 RESID 13 (R): H 8.371 8.371 8.581 -0.210 RESID 14 (G): N 108.394 108.394 113.820 -5.426 RESID 14 (G): C 173.911 173.911 174.397 -0.486 RESID 14 (G): CA 45.167 45.167 45.323 -0.156 RESID 14 (G): H 7.646 7.646 8.240 -0.594 RESID 15 (R): N 121.238 121.238 118.239 2.999 RESID 15 (R): HA 4.266 4.266 4.334 -0.068 RESID 15 (R): C 177.053 177.053 176.467 0.586 RESID 15 (R): CA 56.286 56.286 55.612 0.674 RESID 15 (R): CB 30.578 30.578 30.054 0.524 RESID 15 (R): H 8.568 8.568 9.157 -0.589 RESID 16 (G): N 110.085 110.085 109.732 0.353 RESID 16 (G): C 173.911 173.911 175.170 -1.259 RESID 16 (G): CA 45.523 45.523 45.638 -0.115 RESID 16 (G): H 8.525 8.525 8.549 -0.024 RESID 17 (V): N 119.300 119.300 116.067 3.233 RESID 17 (V): HA 4.049 4.049 3.877 0.172 RESID 17 (V): C 175.147 175.147 175.368 -0.221 RESID 17 (V): CA 61.890 61.890 63.013 -1.123 RESID 17 (V): CB 32.713 32.713 31.888 0.825 RESID 18 (A): N 128.131 128.131 126.749 1.382 RESID 18 (A): HA 4.334 4.334 4.144 0.190 RESID 18 (A): C 177.082 177.082 176.919 0.163 RESID 18 (A): CA 52.016 52.016 52.255 -0.239 RESID 18 (A): CB 19.014 19.014 18.997 0.017 RESID 18 (A): H 8.367 8.367 8.439 -0.072 RESID 19 (L): N 122.503 122.503 117.410 5.093 RESID 19 (L): HA 4.638 4.638 3.965 0.673 RESID 19 (L): C 177.058 177.058 176.505 0.553 RESID 19 (L): CA 54.596 54.596 55.818 -1.222 RESID 19 (L): CB 43.832 43.832 41.866 1.966 RESID 19 (L): H 8.160 8.160 7.538 0.622 RESID 20 (T): N 115.199 115.199 114.305 0.894 RESID 20 (T): HA 4.524 4.524 4.271 0.253 RESID 20 (T): C 177.950 177.950 174.998 2.952 RESID 20 (T): CA 61.001 61.001 62.314 -1.313 RESID 20 (T): CB 70.697 70.697 69.774 0.923 RESID 21 (D): N 121.413 121.413 120.384 1.029 RESID 21 (D): HA 4.516 4.516 4.440 0.076 RESID 21 (D): C 178.378 178.378 177.864 0.514 RESID 21 (D): CA 57.798 57.798 57.831 -0.033 RESID 21 (D): CB 39.918 39.918 41.339 -1.421 RESID 21 (D): H 8.962 8.962 8.950 0.012 RESID 22 (D): N 117.981 117.981 119.574 -1.593 RESID 22 (D): HA 4.556 4.556 4.476 0.080 RESID 22 (D): C 178.869 178.869 178.514 0.355 RESID 22 (D): CA 57.709 57.709 58.201 -0.492 RESID 22 (D): CB 40.274 40.274 40.957 -0.683 RESID 22 (D): H 8.467 8.467 8.715 -0.248 RESID 23 (E): N 120.900 120.900 119.158 1.742 RESID 23 (E): HA 4.178 4.178 4.149 0.029 RESID 23 (E): C 178.452 178.452 178.500 -0.048 RESID 23 (E): CA 59.667 59.667 59.733 -0.066 RESID 23 (E): CB 30.688 30.688 29.409 1.279 RESID 23 (E): H 7.933 7.933 8.970 -1.037 RESID 24 (Y): N 119.764 119.764 119.624 0.140 RESID 24 (Y): HA 4.323 4.323 3.955 0.368 RESID 24 (Y): C 177.589 177.589 177.410 0.179 RESID 24 (Y): CA 62.498 62.498 61.995 0.503 RESID 24 (Y): CB 38.479 38.479 38.377 0.102 RESID 24 (Y): H 8.539 8.539 7.800 0.739 RESID 25 (D): N 119.296 119.296 118.650 0.646 RESID 25 (D): HA 4.476 4.476 4.447 0.029 RESID 25 (D): C 179.078 179.078 178.911 0.167 RESID 25 (D): CA 57.532 57.532 58.186 -0.654 RESID 25 (D): CB 40.181 40.181 40.371 -0.190 RESID 25 (D): H 8.369 8.369 8.218 0.151 RESID 26 (E): N 121.770 121.770 119.352 2.418 RESID 26 (E): HA 4.205 4.205 4.295 -0.090 RESID 26 (E): C 177.514 177.514 178.708 -1.194 RESID 26 (E): CA 59.400 59.400 58.500 0.900 RESID 26 (E): CB 30.777 30.777 29.368 1.409 RESID 26 (E): H 8.356 8.356 8.553 -0.197 RESID 27 (W): N 122.248 122.248 122.034 0.214 RESID 27 (W): HA 4.178 4.178 4.369 -0.191 RESID 27 (W): C 177.873 177.873 177.431 0.442 RESID 27 (W): CA 59.885 59.885 61.016 -1.131 RESID 27 (W): CB 30.578 30.578 28.585 1.993 RESID 27 (W): H 8.314 8.314 8.255 0.059 RESID 28 (R): N 117.274 117.274 117.739 -0.465 RESID 28 (R): HA 3.070 3.070 3.063 0.007 RESID 28 (R): C 179.775 179.775 178.476 1.299 RESID 28 (R): CA 58.421 58.421 59.506 -1.085 RESID 28 (R): CB 29.734 29.734 29.488 0.246 RESID 28 (R): H 7.974 7.974 7.493 0.481 RESID 29 (E): N 121.770 121.770 119.610 2.160 RESID 29 (E): HA 4.049 4.049 4.091 -0.042 RESID 29 (E): C 178.720 178.720 178.305 0.415 RESID 29 (E): CA 58.955 58.955 59.140 -0.185 RESID 29 (E): CB 29.511 29.511 29.776 -0.266 RESID 29 (E): H 8.591 8.591 7.649 0.942 RESID 30 (H): N 121.863 121.863 119.758 2.105 RESID 30 (H): HA 3.135 3.135 4.367 -1.232 RESID 30 (H): C 176.308 176.308 177.690 -1.382 RESID 30 (H): CA 60.253 60.253 59.360 0.893 RESID 30 (H): CB 27.869 27.869 30.071 -2.202 RESID 30 (H): H 8.723 8.723 8.666 0.057 RESID 31 (N): N 117.257 117.257 117.079 0.178 RESID 31 (N): HA 4.056 4.056 4.072 -0.016 RESID 31 (N): C 178.035 178.035 176.979 1.056 RESID 31 (N): CA 55.179 55.179 56.266 -1.087 RESID 31 (N): CB 36.823 36.823 38.124 -1.302 RESID 31 (N): H 7.405 7.405 8.043 -0.638 RESID 32 (A): N 120.650 120.650 122.353 -1.703 RESID 32 (A): HA 4.065 4.065 3.997 0.068 RESID 32 (A): C 180.463 180.463 180.253 0.210 RESID 32 (A): CA 54.685 54.685 54.859 -0.174 RESID 32 (A): CB 18.213 18.213 18.352 -0.139 RESID 32 (A): H 7.905 7.905 7.272 0.633 RESID 33 (S): N 112.890 112.890 114.785 -1.895 RESID 33 (S): HA 4.205 4.205 4.319 -0.114 RESID 33 (S): CA 61.074 61.074 60.660 0.414 RESID 33 (S): CB 63.834 63.834 63.662 0.172 RESID 33 (S): H 8.569 8.569 8.682 -0.113 RESID 34 (R): HA 4.161 4.161 4.218 -0.057 RESID 34 (R): C 174.641 174.641 175.399 -0.758 RESID 34 (R): CA 56.019 56.019 54.695 1.324 RESID 35 (K): N 117.509 117.509 115.974 1.535 RESID 35 (K): HA 3.888 3.888 3.873 0.015 RESID 35 (K): C 175.501 175.501 176.079 -0.578 RESID 35 (K): CA 57.087 57.087 57.173 -0.086 RESID 35 (K): CB 28.710 28.710 29.715 -1.005 RESID 35 (K): H 7.492 7.492 7.754 -0.262 RESID 36 (L): N 118.727 118.727 115.998 2.729 RESID 36 (L): HA 4.595 4.595 4.537 0.058 RESID 36 (L): C 175.281 175.281 176.147 -0.866 RESID 36 (L): CA 52.791 52.791 52.677 0.114 RESID 36 (L): CB 46.374 46.374 43.449 2.925 RESID 36 (L): H 8.165 8.165 7.082 1.083 RESID 37 (D): N 121.035 121.035 118.797 2.238 RESID 37 (D): HA 4.740 4.740 4.811 -0.071 RESID 37 (D): C 175.921 175.921 176.000 -0.079 RESID 37 (D): CA 52.791 52.791 52.933 -0.142 RESID 37 (D): CB 41.300 41.300 41.050 0.249 RESID 37 (D): H 8.403 8.403 8.175 0.228 RESID 38 (L): N 119.070 119.070 116.318 2.752 RESID 38 (L): HA 4.661 4.661 4.707 -0.046 RESID 38 (L): C 180.209 180.209 176.360 3.849 RESID 38 (L): CA 55.308 55.308 54.912 0.396 RESID 38 (L): CB 43.210 43.210 43.073 0.137 RESID 38 (L): H 7.515 7.515 7.518 -0.003 RESID 39 (S): N 122.093 122.093 116.855 5.238 RESID 39 (S): HA 4.663 4.663 4.807 -0.144 RESID 39 (S): C 174.730 174.730 175.135 -0.405 RESID 39 (S): CA 57.343 57.343 57.622 -0.279 RESID 39 (S): CB 64.879 64.879 64.508 0.371 RESID 39 (S): H 9.706 9.706 8.525 1.181 RESID 40 (V): N 122.917 122.917 123.209 -0.292 RESID 40 (V): HA 2.668 2.668 2.115 0.553 RESID 40 (V): C 177.187 177.187 177.063 0.124 RESID 40 (V): CA 66.372 66.372 64.920 1.452 RESID 40 (V): CB 30.853 30.853 30.824 0.029 RESID 41 (E): N 118.661 118.661 119.584 -0.923 RESID 41 (E): HA 3.815 3.815 3.795 0.020 RESID 41 (E): C 179.108 179.108 178.455 0.653 RESID 41 (E): CA 60.734 60.734 60.416 0.318 RESID 41 (E): CB 28.888 28.888 28.420 0.468 RESID 41 (E): H 8.725 8.725 8.475 0.250 RESID 42 (D): N 120.291 120.291 119.424 0.867 RESID 42 (D): HA 4.424 4.424 4.338 0.086 RESID 42 (D): C 179.703 179.703 178.222 1.481 RESID 42 (D): CA 57.443 57.443 58.061 -0.618 RESID 42 (D): CB 40.007 40.007 40.203 -0.196 RESID 42 (D): H 7.979 7.979 8.291 -0.312 RESID 43 (F): N 123.091 123.091 121.058 2.033 RESID 43 (F): HA 4.010 4.010 4.049 -0.039 RESID 43 (F): C 175.459 175.459 176.449 -0.990 RESID 43 (F): CA 61.148 61.148 61.066 0.082 RESID 43 (F): CB 39.733 39.733 39.160 0.574 RESID 43 (F): H 8.656 8.656 7.608 1.048 RESID 44 (L): N 119.965 119.965 118.503 1.462 RESID 44 (L): HA 3.430 3.430 3.812 -0.382 RESID 44 (L): C 180.537 180.537 179.027 1.510 RESID 44 (L): CA 57.716 57.716 57.705 0.011 RESID 44 (L): CB 41.225 41.225 40.685 0.539 RESID 44 (L): H 8.702 8.702 8.708 -0.006 RESID 45 (M): N 118.100 118.100 118.406 -0.306 RESID 45 (M): HA 4.117 4.117 4.064 0.053 RESID 45 (M): C 178.274 178.274 178.750 -0.476 RESID 45 (M): CA 58.421 58.421 59.314 -0.893 RESID 45 (M): CB 32.268 32.268 32.713 -0.445 RESID 45 (M): H 7.829 7.829 7.849 -0.020 RESID 46 (L): N 123.359 123.359 119.365 3.994 RESID 46 (L): HA 3.842 3.842 3.717 0.125 RESID 46 (L): C 176.531 176.531 179.121 -2.590 RESID 46 (L): CA 57.618 57.618 57.579 0.039 RESID 46 (L): CB 41.793 41.793 40.378 1.415 RESID 46 (L): H 7.659 7.659 7.581 0.078 RESID 47 (R): N 118.271 118.271 117.959 0.312 RESID 47 (R): HA 2.751 2.751 3.921 -1.170 RESID 47 (R): C 178.363 178.363 178.289 0.074 RESID 47 (R): CA 58.004 58.004 58.870 -0.866 RESID 47 (R): CB 30.107 30.107 29.483 0.624 RESID 47 (R): H 7.955 7.955 7.555 0.400 RESID 48 (H): N 117.915 117.915 119.862 -1.947 RESID 48 (H): HA 4.225 4.225 4.100 0.125 RESID 48 (H): C 177.097 177.097 177.819 -0.722 RESID 48 (H): CA 59.311 59.311 59.353 -0.042 RESID 48 (H): CB 30.578 30.578 29.804 0.774 RESID 48 (H): H 7.609 7.609 8.176 -0.567 RESID 49 (R): N 116.831 116.831 118.167 -1.336 RESID 49 (R): HA 3.978 3.978 3.925 0.053 RESID 49 (R): C 179.242 179.242 178.751 0.491 RESID 49 (R): CA 59.059 59.059 59.345 -0.286 RESID 49 (R): CB 28.690 28.690 30.055 -1.365 RESID 49 (R): H 7.980 7.980 8.570 -0.590 RESID 50 (A): N 122.916 122.916 122.442 0.474 RESID 50 (A): HA 3.980 3.980 4.147 -0.167 RESID 50 (A): C 181.207 181.207 179.466 1.741 RESID 50 (A): CA 55.041 55.041 54.806 0.235 RESID 50 (A): CB 19.192 19.192 18.494 0.699 RESID 50 (A): H 8.734 8.734 7.699 1.035 RESID 51 (A): N 122.005 122.005 120.628 1.377 RESID 51 (A): HA 4.113 4.113 4.078 0.035 RESID 51 (A): C 179.033 179.033 179.501 -0.468 RESID 51 (A): CA 54.582 54.582 54.429 0.153 RESID 51 (A): CB 18.019 18.019 18.993 -0.974 RESID 51 (A): H 7.861 7.861 7.997 -0.136 RESID 52 (L): N 117.205 117.205 117.292 -0.087 RESID 52 (L): HA 4.258 4.258 4.326 -0.068 RESID 52 (L): C 177.842 177.842 178.464 -0.622 RESID 52 (L): CA 54.623 54.623 56.554 -1.931 RESID 52 (L): CB 41.609 41.609 42.575 -0.966 RESID 52 (L): H 7.277 7.277 8.620 -1.343 RESID 53 (G): N 105.824 105.824 102.177 3.647 RESID 53 (G): C 174.745 174.745 173.269 1.476 RESID 53 (G): CA 45.523 45.523 44.987 0.535 RESID 53 (G): H 7.616 7.616 7.764 -0.148 RESID 54 (A): N 122.086 122.086 123.364 -1.278 RESID 54 (A): HA 4.227 4.227 4.543 -0.316 RESID 54 (A): C 178.035 178.035 175.940 2.095 RESID 54 (A): CA 53.440 53.440 51.659 1.781 RESID 54 (A): CB 19.725 19.725 20.412 -0.687 RESID 54 (A): H 7.637 7.637 7.763 -0.126 RESID 55 (D): N 118.303 118.303 121.558 -3.255 RESID 55 (D): HA 4.746 4.746 4.736 0.010 RESID 55 (D): C 176.129 176.129 174.989 1.140 RESID 55 (D): CA 52.995 52.995 53.723 -0.728 RESID 55 (D): CB 41.342 41.342 41.707 -0.365 RESID 55 (D): H 8.540 8.540 8.484 0.056 RESID 56 (D): N 116.381 116.381 120.149 -3.768 RESID 56 (D): HA 4.613 4.613 4.590 0.023 RESID 56 (D): C 175.638 175.638 177.438 -1.800 RESID 56 (D): CA 53.529 53.529 54.042 -0.513 RESID 56 (D): CB 42.053 42.053 41.916 0.137 RESID 56 (D): H 7.469 7.469 7.748 -0.279 RESID 57 (N): N 118.913 118.913 125.497 -6.584 RESID 57 (N): HA 4.331 4.331 4.308 0.023 RESID 57 (N): C 176.963 176.963 176.730 0.233 RESID 57 (N): CA 57.354 57.354 56.398 0.956 RESID 57 (N): CB 39.296 39.296 38.093 1.203 RESID 57 (N): H 9.033 9.033 8.936 0.097 RESID 58 (D): N 117.610 117.610 120.442 -2.832 RESID 58 (D): HA 4.485 4.485 4.429 0.056 RESID 58 (D): C 178.944 178.944 178.241 0.703 RESID 58 (D): CA 57.621 57.621 56.851 0.770 RESID 58 (D): CB 40.007 40.007 39.869 0.138 RESID 58 (D): H 8.519 8.519 8.029 0.490 RESID 59 (A): N 126.800 126.800 121.948 4.852 RESID 59 (A): HA 3.978 3.978 4.123 -0.145 RESID 59 (A): C 178.974 178.974 179.521 -0.547 RESID 59 (A): CA 55.752 55.752 55.041 0.711 RESID 59 (A): CB 19.103 19.103 18.694 0.409 RESID 59 (A): H 8.067 8.067 7.919 0.148 RESID 60 (V): N 119.673 119.673 116.932 2.741 RESID 60 (V): HA 3.589 3.589 3.793 -0.204 RESID 60 (V): C 179.934 179.934 177.509 2.425 RESID 60 (V): CA 66.745 66.745 65.799 0.946 RESID 60 (V): CB 32.121 32.121 31.240 0.881 RESID 61 (K): N 119.673 119.673 121.187 -1.514 RESID 61 (K): HA 4.202 4.202 4.090 0.112 RESID 61 (K): C 180.135 180.135 179.066 1.069 RESID 61 (K): CA 59.437 59.437 59.319 0.118 RESID 61 (K): CB 32.357 32.357 32.103 0.254 RESID 61 (K): H 8.383 8.383 8.528 -0.145 RESID 62 (F): N 122.324 122.324 122.343 -0.019 RESID 62 (F): HA 4.334 4.334 4.258 0.076 RESID 62 (F): C 177.038 177.038 176.941 0.097 RESID 62 (F): CA 62.691 62.691 61.369 1.322 RESID 62 (F): CB 39.207 39.207 39.312 -0.105 RESID 62 (F): H 8.510 8.510 8.095 0.415 RESID 63 (R): N 119.741 119.741 120.061 -0.320 RESID 63 (R): HA 4.074 4.074 3.892 0.182 RESID 63 (R): C 178.586 178.586 178.427 0.159 RESID 63 (R): CA 61.179 61.179 59.269 1.910 RESID 63 (R): CB 30.756 30.756 29.523 1.233 RESID 63 (R): H 8.724 8.724 8.800 -0.076 RESID 64 (S): N 113.962 113.962 114.556 -0.594 RESID 64 (S): HA 4.324 4.324 4.162 0.162 RESID 64 (S): C 177.297 177.297 176.125 1.172 RESID 64 (S): CA 61.550 61.550 61.781 -0.231 RESID 64 (S): CB 62.316 62.316 62.941 -0.625 RESID 64 (S): H 8.224 8.224 8.512 -0.288 RESID 65 (W): N 123.490 123.490 120.564 2.926 RESID 65 (W): HA 4.153 4.153 4.555 -0.402 RESID 65 (W): C 178.318 178.318 177.728 0.590 RESID 65 (W): CA 61.712 61.712 59.123 2.588 RESID 65 (W): CB 27.287 27.287 30.176 -2.889 RESID 65 (W): H 8.054 8.054 7.525 0.529 RESID 66 (W): N 122.351 122.351 119.609 2.742 RESID 66 (W): HA 3.088 3.088 3.236 -0.148 RESID 66 (W): C 178.959 178.959 176.846 2.113 RESID 66 (W): CA 60.253 60.253 58.480 1.773 RESID 66 (W): CB 29.510 29.510 29.881 -0.371 RESID 66 (W): H 9.333 9.333 8.664 0.669 RESID 67 (N): N 115.529 115.529 115.923 -0.394 RESID 67 (N): HA 4.376 4.376 4.583 -0.207 RESID 67 (N): C 176.591 176.591 175.338 1.253 RESID 67 (N): CA 55.308 55.308 55.069 0.239 RESID 67 (N): CB 38.495 38.495 38.504 -0.009 RESID 67 (N): H 8.586 8.586 8.444 0.142 RESID 68 (S): N 114.677 114.677 113.145 1.532 RESID 68 (S): HA 4.332 4.332 4.361 -0.029 RESID 68 (S): C 174.581 174.581 174.771 -0.190 RESID 68 (S): CA 59.578 59.578 59.212 0.366 RESID 68 (S): CB 63.670 63.670 63.699 -0.029 RESID 68 (S): H 7.600 7.600 7.373 0.227 RESID 69 (R): N 121.618 121.618 118.709 2.909 RESID 69 (R): HA 3.879 3.879 4.399 -0.520 RESID 69 (R): C 176.963 176.963 177.109 -0.146 RESID 69 (R): CA 57.087 57.087 56.799 0.288 RESID 69 (R): CB 29.955 29.955 30.932 -0.977 RESID 69 (R): H 6.992 6.992 7.012 -0.020 RESID 70 (T): N 114.140 114.140 113.920 0.220 RESID 70 (T): HA 4.030 4.030 4.047 -0.017 RESID 70 (T): C 174.506 174.506 174.421 0.085 RESID 70 (T): CA 62.513 62.513 62.344 0.169 RESID 70 (T): CB 69.378 69.378 69.773 -0.395 RESID 71 (K): N 123.490 123.490 117.432 6.058 RESID 71 (K): HA 4.187 4.187 3.884 0.303 RESID 71 (K): C 176.531 176.531 175.631 0.900 RESID 71 (K): CA 56.286 56.286 56.791 -0.505 RESID 71 (K): CB 32.624 32.624 30.785 1.839 RESID 71 (K): H 8.051 8.051 7.868 0.183 RESID 72 (M): N 121.388 121.388 111.611 9.777 RESID 72 (M): HA 4.376 4.376 4.433 -0.057 RESID 72 (M): C 176.115 176.115 175.468 0.647 RESID 72 (M): CA 55.397 55.397 57.663 -2.267 RESID 72 (M): CB 32.446 32.446 32.179 0.267 RESID 72 (M): H 8.305 8.305 7.391 0.914 RESID 73 (A): N 124.890 124.890 122.628 2.262 RESID 73 (A): HA 4.229 4.229 4.977 -0.748 RESID 73 (A): C 177.499 177.499 177.844 -0.345 RESID 73 (A): CA 52.639 52.639 51.121 1.518 RESID 73 (A): CB 19.103 19.103 20.292 -1.189 RESID 73 (A): H 8.272 8.272 9.035 -0.763 RESID 74 (N): N 117.940 117.940 120.534 -2.594 RESID 74 (N): HA 4.630 4.630 4.342 0.288 RESID 74 (N): C 174.893 174.893 174.822 0.071 RESID 74 (N): CA 53.084 53.084 56.878 -3.794 RESID 74 (N): CB 39.118 39.118 38.409 0.709 RESID 74 (N): H 8.408 8.408 9.192 -0.784 RESID 75 (D): N 120.439 120.439 114.425 6.014 RESID 75 (D): HA 4.542 4.542 4.682 -0.140 RESID 75 (D): C 175.861 175.861 174.882 0.979 RESID 75 (D): CA 54.240 54.240 53.228 1.012 RESID 75 (D): CB 41.075 41.075 40.083 0.992 RESID 75 (D): H 8.298 8.298 8.150 0.148 N HA C CA CB H RESID 12 (Y): 3.841 -0.586 1.594 1.746 -1.712 0.494 RESID 13 (R): 3.437 -0.112 1.543 0.378 -2.763 -0.210 RESID 14 (G): -5.426 ----- -0.486 -0.156 ----- -0.594 RESID 15 (R): 2.999 -0.068 0.586 0.674 0.524 -0.589 RESID 16 (G): 0.353 ----- -1.259 -0.115 ----- -0.024 RESID 17 (V): 3.233 0.172 -0.221 -1.123 0.825 ----- RESID 18 (A): 1.382 0.190 0.163 -0.239 0.017 -0.072 RESID 19 (L): 5.093 0.673 0.553 -1.222 1.966 0.622 RESID 20 (T): 0.894 0.253 2.952 -1.313 0.923 ----- RESID 21 (D): 1.029 0.076 0.514 -0.033 -1.421 0.012 RESID 22 (D): -1.593 0.080 0.355 -0.492 -0.683 -0.248 RESID 23 (E): 1.742 0.029 -0.048 -0.066 1.279 -1.037 RESID 24 (Y): 0.140 0.368 0.179 0.503 0.102 0.739 RESID 25 (D): 0.646 0.029 0.167 -0.654 -0.190 0.151 RESID 26 (E): 2.418 -0.090 -1.194 0.900 1.409 -0.197 RESID 27 (W): 0.214 -0.191 0.442 -1.131 1.993 0.059 RESID 28 (R): -0.465 0.007 1.299 -1.085 0.246 0.481 RESID 29 (E): 2.160 -0.042 0.415 -0.185 -0.266 0.942 RESID 30 (H): 2.105 -1.232 -1.382 0.893 -2.202 0.057 RESID 31 (N): 0.178 -0.016 1.056 -1.087 -1.302 -0.638 RESID 32 (A): -1.703 0.068 0.210 -0.174 -0.139 0.633 RESID 33 (S): -1.895 -0.114 ----- 0.414 0.172 -0.113 RESID 34 (R): ----- -0.057 -0.758 1.324 ----- ----- RESID 35 (K): 1.535 0.015 -0.578 -0.086 -1.005 -0.262 RESID 36 (L): 2.729 0.058 -0.866 0.114 2.925 1.083 RESID 37 (D): 2.238 -0.071 -0.079 -0.142 0.249 0.228 RESID 38 (L): 2.752 -0.046 3.849 0.396 0.137 -0.003 RESID 39 (S): 5.238 -0.144 -0.405 -0.279 0.371 1.181 RESID 40 (V): -0.292 0.553 0.124 1.452 0.029 ----- RESID 41 (E): -0.923 0.020 0.653 0.318 0.468 0.250 RESID 42 (D): 0.867 0.086 1.481 -0.618 -0.196 -0.312 RESID 43 (F): 2.033 -0.039 -0.990 0.082 0.574 1.048 RESID 44 (L): 1.462 -0.382 1.510 0.011 0.539 -0.006 RESID 45 (M): -0.306 0.053 -0.476 -0.893 -0.445 -0.020 RESID 46 (L): 3.994 0.125 -2.590 0.039 1.415 0.078 RESID 47 (R): 0.312 -1.170 0.074 -0.866 0.624 0.400 RESID 48 (H): -1.947 0.125 -0.722 -0.042 0.774 -0.567 RESID 49 (R): -1.336 0.053 0.491 -0.286 -1.365 -0.590 RESID 50 (A): 0.474 -0.167 1.741 0.235 0.699 1.035 RESID 51 (A): 1.377 0.035 -0.468 0.153 -0.974 -0.136 RESID 52 (L): -0.087 -0.068 -0.622 -1.931 -0.966 -1.343 RESID 53 (G): 3.647 ----- 1.476 0.535 ----- -0.148 RESID 54 (A): -1.278 -0.316 2.095 1.781 -0.687 -0.126 RESID 55 (D): -3.255 0.010 1.140 -0.728 -0.365 0.056 RESID 56 (D): -3.768 0.023 -1.800 -0.513 0.137 -0.279 RESID 57 (N): -6.584 0.023 0.233 0.956 1.203 0.097 RESID 58 (D): -2.832 0.056 0.703 0.770 0.138 0.490 RESID 59 (A): 4.852 -0.145 -0.547 0.711 0.409 0.148 RESID 60 (V): 2.741 -0.204 2.425 0.946 0.881 ----- RESID 61 (K): -1.514 0.112 1.069 0.118 0.254 -0.145 RESID 62 (F): -0.019 0.076 0.097 1.322 -0.105 0.415 RESID 63 (R): -0.320 0.182 0.159 1.910 1.233 -0.076 RESID 64 (S): -0.594 0.162 1.172 -0.231 -0.625 -0.288 RESID 65 (W): 2.926 -0.402 0.590 2.588 -2.889 0.529 RESID 66 (W): 2.742 -0.148 2.113 1.773 -0.371 0.669 RESID 67 (N): -0.394 -0.207 1.253 0.239 -0.009 0.142 RESID 68 (S): 1.532 -0.029 -0.190 0.366 -0.029 0.227 RESID 69 (R): 2.909 -0.520 -0.146 0.288 -0.977 -0.020 RESID 70 (T): 0.220 -0.017 0.085 0.169 -0.395 ----- RESID 71 (K): 6.058 0.303 0.900 -0.505 1.839 0.183 RESID 72 (M): 9.777 -0.057 0.647 -2.267 0.267 0.914 RESID 73 (A): 2.262 -0.748 -0.345 1.518 -1.189 -0.763 RESID 74 (N): -2.594 0.288 0.071 -3.794 0.709 -0.784 RESID 75 (D): 6.014 -0.140 0.979 1.012 0.992 0.148 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 64 Average Difference: -1.006 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 68 Average Difference: 0.037 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 64 Average Difference: -0.379 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 65 Average Difference: -0.097 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 61 Average Difference: -0.037 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 58 Average Difference: -0.068 +/- 0.531 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 114.264 0.141 RESID 11 (T): HA 4.246 4.246 4.281 -0.035 RESID 11 (T): C 174.586 174.586 172.870 1.716 RESID 11 (T): CA 62.246 62.246 60.000 2.246 RESID 11 (T): CB 69.310 69.310 70.587 -1.277 RESID 12 (Y): N 123.008 123.008 119.749 3.259 RESID 12 (Y): HA 4.395 4.395 5.038 -0.643 RESID 12 (Y): C 176.070 176.070 174.653 1.417 RESID 12 (Y): CA 58.510 58.510 56.466 2.044 RESID 12 (Y): CB 38.584 38.584 40.568 -1.984 RESID 12 (Y): H 8.274 8.274 8.243 0.031 RESID 13 (R): N 123.852 123.852 119.820 4.032 RESID 13 (R): HA 4.250 4.250 4.334 -0.084 RESID 13 (R): C 176.829 176.829 174.996 1.833 RESID 13 (R): CA 56.375 56.375 55.927 0.448 RESID 13 (R): CB 30.489 30.489 32.908 -2.419 RESID 13 (R): H 8.371 8.371 8.524 -0.153 RESID 14 (G): N 108.394 108.394 113.561 -5.167 RESID 14 (G): C 173.911 173.911 174.446 -0.535 RESID 14 (G): CA 45.167 45.167 45.059 0.108 RESID 14 (G): H 7.646 7.646 8.553 -0.907 RESID 15 (R): N 121.238 121.238 124.063 -2.825 RESID 15 (R): HA 4.266 4.266 4.263 0.003 RESID 15 (R): C 177.053 177.053 176.366 0.687 RESID 15 (R): CA 56.286 56.286 54.011 2.276 RESID 15 (R): CB 30.578 30.578 27.823 2.755 RESID 15 (R): H 8.568 8.568 8.391 0.177 RESID 16 (G): N 110.085 110.085 108.605 1.480 RESID 16 (G): C 173.911 173.911 174.996 -1.085 RESID 16 (G): CA 45.523 45.523 45.408 0.115 RESID 16 (G): H 8.525 8.525 7.947 0.578 RESID 17 (V): N 119.300 119.300 113.825 5.475 RESID 17 (V): HA 4.049 4.049 3.959 0.090 RESID 17 (V): C 175.147 175.147 175.736 -0.589 RESID 17 (V): CA 61.890 61.890 62.860 -0.970 RESID 17 (V): CB 32.713 32.713 32.119 0.594 RESID 18 (A): N 128.131 128.131 128.555 -0.424 RESID 18 (A): HA 4.334 4.334 4.171 0.163 RESID 18 (A): C 177.082 177.082 176.914 0.168 RESID 18 (A): CA 52.016 52.016 51.753 0.263 RESID 18 (A): CB 19.014 19.014 19.067 -0.053 RESID 18 (A): H 8.367 8.367 8.391 -0.024 RESID 19 (L): N 122.503 122.503 117.174 5.329 RESID 19 (L): HA 4.638 4.638 4.106 0.532 RESID 19 (L): C 177.058 177.058 176.366 0.692 RESID 19 (L): CA 54.596 54.596 55.669 -1.073 RESID 19 (L): CB 43.832 43.832 42.071 1.762 RESID 19 (L): H 8.160 8.160 7.684 0.476 RESID 20 (T): N 115.199 115.199 114.489 0.710 RESID 20 (T): HA 4.524 4.524 4.263 0.261 RESID 20 (T): C 177.950 177.950 175.658 2.292 RESID 20 (T): CA 61.001 61.001 62.420 -1.419 RESID 20 (T): CB 70.697 70.697 70.227 0.470 RESID 21 (D): N 121.413 121.413 124.962 -3.549 RESID 21 (D): HA 4.516 4.516 4.362 0.154 RESID 21 (D): C 178.378 178.378 177.702 0.676 RESID 21 (D): CA 57.798 57.798 58.465 -0.667 RESID 21 (D): CB 39.918 39.918 40.986 -1.068 RESID 21 (D): H 8.962 8.962 9.037 -0.075 RESID 22 (D): N 117.981 117.981 119.635 -1.654 RESID 22 (D): HA 4.556 4.556 4.545 0.011 RESID 22 (D): C 178.869 178.869 178.360 0.509 RESID 22 (D): CA 57.709 57.709 58.011 -0.302 RESID 22 (D): CB 40.274 40.274 40.423 -0.149 RESID 22 (D): H 8.467 8.467 7.920 0.547 RESID 23 (E): N 120.900 120.900 119.844 1.056 RESID 23 (E): HA 4.178 4.178 4.341 -0.163 RESID 23 (E): C 178.452 178.452 178.599 -0.147 RESID 23 (E): CA 59.667 59.667 59.243 0.424 RESID 23 (E): CB 30.688 30.688 29.185 1.503 RESID 23 (E): H 7.933 7.933 8.901 -0.968 RESID 24 (Y): N 119.764 119.764 120.328 -0.564 RESID 24 (Y): HA 4.323 4.323 3.872 0.451 RESID 24 (Y): C 177.589 177.589 177.557 0.032 RESID 24 (Y): CA 62.498 62.498 61.678 0.820 RESID 24 (Y): CB 38.479 38.479 38.493 -0.014 RESID 24 (Y): H 8.539 8.539 7.702 0.837 RESID 25 (D): N 119.296 119.296 118.232 1.064 RESID 25 (D): HA 4.476 4.476 4.412 0.064 RESID 25 (D): C 179.078 179.078 178.890 0.188 RESID 25 (D): CA 57.532 57.532 57.744 -0.212 RESID 25 (D): CB 40.181 40.181 40.980 -0.798 RESID 25 (D): H 8.369 8.369 7.917 0.452 RESID 26 (E): N 121.770 121.770 119.165 2.605 RESID 26 (E): HA 4.205 4.205 4.233 -0.028 RESID 26 (E): C 177.514 177.514 178.768 -1.254 RESID 26 (E): CA 59.400 59.400 58.844 0.556 RESID 26 (E): CB 30.777 30.777 29.415 1.362 RESID 26 (E): H 8.356 8.356 8.566 -0.210 RESID 27 (W): N 122.248 122.248 121.751 0.497 RESID 27 (W): HA 4.178 4.178 4.236 -0.058 RESID 27 (W): C 177.873 177.873 177.385 0.488 RESID 27 (W): CA 59.885 59.885 60.797 -0.913 RESID 27 (W): CB 30.578 30.578 28.352 2.227 RESID 27 (W): H 8.314 8.314 8.162 0.152 RESID 28 (R): N 117.274 117.274 118.357 -1.083 RESID 28 (R): HA 3.070 3.070 3.254 -0.184 RESID 28 (R): C 179.775 179.775 178.621 1.154 RESID 28 (R): CA 58.421 58.421 58.942 -0.521 RESID 28 (R): CB 29.734 29.734 29.468 0.266 RESID 28 (R): H 7.974 7.974 7.451 0.523 RESID 29 (E): N 121.770 121.770 119.514 2.256 RESID 29 (E): HA 4.049 4.049 4.099 -0.050 RESID 29 (E): C 178.720 178.720 178.268 0.452 RESID 29 (E): CA 58.955 58.955 59.048 -0.093 RESID 29 (E): CB 29.511 29.511 29.790 -0.279 RESID 29 (E): H 8.591 8.591 7.648 0.943 RESID 30 (H): N 121.863 121.863 119.348 2.515 RESID 30 (H): HA 3.135 3.135 4.304 -1.169 RESID 30 (H): C 176.308 176.308 177.656 -1.348 RESID 30 (H): CA 60.253 60.253 59.577 0.676 RESID 30 (H): CB 27.869 27.869 30.066 -2.197 RESID 30 (H): H 8.723 8.723 8.650 0.073 RESID 31 (N): N 117.257 117.257 117.701 -0.444 RESID 31 (N): HA 4.056 4.056 4.042 0.014 RESID 31 (N): C 178.035 178.035 177.019 1.016 RESID 31 (N): CA 55.179 55.179 56.625 -1.446 RESID 31 (N): CB 36.823 36.823 37.863 -1.040 RESID 31 (N): H 7.405 7.405 8.146 -0.741 RESID 32 (A): N 120.650 120.650 121.967 -1.317 RESID 32 (A): HA 4.065 4.065 3.980 0.085 RESID 32 (A): C 180.463 180.463 180.054 0.409 RESID 32 (A): CA 54.685 54.685 54.897 -0.212 RESID 32 (A): CB 18.213 18.213 18.340 -0.127 RESID 32 (A): H 7.905 7.905 7.278 0.627 RESID 33 (S): N 112.890 112.890 114.651 -1.761 RESID 33 (S): HA 4.205 4.205 4.304 -0.099 RESID 33 (S): CA 61.074 61.074 60.992 0.082 RESID 33 (S): CB 63.834 63.834 63.712 0.122 RESID 33 (S): H 8.569 8.569 8.671 -0.102 RESID 34 (R): HA 4.161 4.161 4.098 0.063 RESID 34 (R): C 174.641 174.641 175.790 -1.149 RESID 34 (R): CA 56.019 56.019 54.704 1.315 RESID 35 (K): N 117.509 117.509 117.081 0.428 RESID 35 (K): HA 3.888 3.888 3.974 -0.086 RESID 35 (K): C 175.501 175.501 175.659 -0.158 RESID 35 (K): CA 57.087 57.087 56.841 0.246 RESID 35 (K): CB 28.710 28.710 29.448 -0.738 RESID 35 (K): H 7.492 7.492 7.872 -0.380 RESID 36 (L): N 118.727 118.727 115.167 3.560 RESID 36 (L): HA 4.595 4.595 4.572 0.023 RESID 36 (L): C 175.281 175.281 175.208 0.073 RESID 36 (L): CA 52.791 52.791 52.903 -0.112 RESID 36 (L): CB 46.374 46.374 44.163 2.211 RESID 36 (L): H 8.165 8.165 7.808 0.357 RESID 37 (D): N 121.035 121.035 120.621 0.414 RESID 37 (D): HA 4.740 4.740 4.680 0.060 RESID 37 (D): C 175.921 175.921 174.537 1.384 RESID 37 (D): CA 52.791 52.791 53.745 -0.954 RESID 37 (D): CB 41.300 41.300 41.477 -0.177 RESID 37 (D): H 8.403 8.403 8.173 0.230 RESID 38 (L): N 119.070 119.070 120.525 -1.455 RESID 38 (L): HA 4.661 4.661 4.799 -0.138 RESID 38 (L): C 180.209 180.209 175.355 4.854 RESID 38 (L): CA 55.308 55.308 53.388 1.920 RESID 38 (L): CB 43.210 43.210 44.996 -1.786 RESID 38 (L): H 7.515 7.515 7.954 -0.439 RESID 39 (S): N 122.093 122.093 115.838 6.255 RESID 39 (S): HA 4.663 4.663 5.102 -0.439 RESID 39 (S): C 174.730 174.730 174.922 -0.192 RESID 39 (S): CA 57.343 57.343 56.839 0.504 RESID 39 (S): CB 64.879 64.879 64.544 0.335 RESID 39 (S): H 9.706 9.706 8.769 0.937 RESID 40 (V): N 122.917 122.917 123.519 -0.602 RESID 40 (V): HA 2.668 2.668 2.132 0.536 RESID 40 (V): C 177.187 177.187 176.853 0.334 RESID 40 (V): CA 66.372 66.372 65.645 0.727 RESID 40 (V): CB 30.853 30.853 31.038 -0.185 RESID 41 (E): N 118.661 118.661 119.647 -0.986 RESID 41 (E): HA 3.815 3.815 3.763 0.052 RESID 41 (E): C 179.108 179.108 177.950 1.158 RESID 41 (E): CA 60.734 60.734 60.715 0.019 RESID 41 (E): CB 28.888 28.888 28.157 0.731 RESID 41 (E): H 8.725 8.725 8.451 0.274 RESID 42 (D): N 120.291 120.291 117.932 2.359 RESID 42 (D): HA 4.424 4.424 4.339 0.085 RESID 42 (D): C 179.703 179.703 178.491 1.212 RESID 42 (D): CA 57.443 57.443 57.216 0.227 RESID 42 (D): CB 40.007 40.007 40.142 -0.135 RESID 42 (D): H 7.979 7.979 8.556 -0.577 RESID 43 (F): N 123.091 123.091 121.413 1.678 RESID 43 (F): HA 4.010 4.010 4.129 -0.119 RESID 43 (F): C 175.459 175.459 176.485 -1.026 RESID 43 (F): CA 61.148 61.148 60.741 0.407 RESID 43 (F): CB 39.733 39.733 39.088 0.645 RESID 43 (F): H 8.656 8.656 7.168 1.488 RESID 44 (L): N 119.965 119.965 118.574 1.391 RESID 44 (L): HA 3.430 3.430 3.716 -0.286 RESID 44 (L): C 180.537 180.537 178.967 1.570 RESID 44 (L): CA 57.716 57.716 57.629 0.087 RESID 44 (L): CB 41.225 41.225 40.677 0.548 RESID 44 (L): H 8.702 8.702 8.630 0.072 RESID 45 (M): N 118.100 118.100 118.374 -0.274 RESID 45 (M): HA 4.117 4.117 3.977 0.140 RESID 45 (M): C 178.274 178.274 178.680 -0.406 RESID 45 (M): CA 58.421 58.421 59.352 -0.931 RESID 45 (M): CB 32.268 32.268 32.617 -0.349 RESID 45 (M): H 7.829 7.829 8.084 -0.255 RESID 46 (L): N 123.359 123.359 118.731 4.628 RESID 46 (L): HA 3.842 3.842 3.671 0.171 RESID 46 (L): C 176.531 176.531 178.718 -2.187 RESID 46 (L): CA 57.618 57.618 57.652 -0.034 RESID 46 (L): CB 41.793 41.793 40.434 1.359 RESID 46 (L): H 7.659 7.659 7.499 0.160 RESID 47 (R): N 118.271 118.271 116.330 1.941 RESID 47 (R): HA 2.751 2.751 3.784 -1.033 RESID 47 (R): C 178.363 178.363 178.100 0.263 RESID 47 (R): CA 58.004 58.004 58.779 -0.775 RESID 47 (R): CB 30.107 30.107 28.962 1.145 RESID 47 (R): H 7.955 7.955 7.436 0.519 RESID 48 (H): N 117.915 117.915 120.207 -2.292 RESID 48 (H): HA 4.225 4.225 4.027 0.198 RESID 48 (H): C 177.097 177.097 177.478 -0.381 RESID 48 (H): CA 59.311 59.311 59.247 0.064 RESID 48 (H): CB 30.578 30.578 29.928 0.650 RESID 48 (H): H 7.609 7.609 8.028 -0.419 RESID 49 (R): N 116.831 116.831 118.164 -1.333 RESID 49 (R): HA 3.978 3.978 3.871 0.107 RESID 49 (R): C 179.242 179.242 178.730 0.512 RESID 49 (R): CA 59.059 59.059 59.502 -0.443 RESID 49 (R): CB 28.690 28.690 30.001 -1.311 RESID 49 (R): H 7.980 7.980 8.520 -0.540 RESID 50 (A): N 122.916 122.916 122.300 0.616 RESID 50 (A): HA 3.980 3.980 4.134 -0.154 RESID 50 (A): C 181.207 181.207 179.528 1.679 RESID 50 (A): CA 55.041 55.041 54.823 0.218 RESID 50 (A): CB 19.192 19.192 18.466 0.726 RESID 50 (A): H 8.734 8.734 7.579 1.155 RESID 51 (A): N 122.005 122.005 120.115 1.890 RESID 51 (A): HA 4.113 4.113 4.049 0.064 RESID 51 (A): C 179.033 179.033 179.300 -0.267 RESID 51 (A): CA 54.582 54.582 54.530 0.052 RESID 51 (A): CB 18.019 18.019 18.905 -0.886 RESID 51 (A): H 7.861 7.861 8.057 -0.196 RESID 52 (L): N 117.205 117.205 116.834 0.371 RESID 52 (L): HA 4.258 4.258 4.225 0.033 RESID 52 (L): C 177.842 177.842 178.504 -0.662 RESID 52 (L): CA 54.623 54.623 56.121 -1.498 RESID 52 (L): CB 41.609 41.609 42.700 -1.091 RESID 52 (L): H 7.277 7.277 8.128 -0.851 RESID 53 (G): N 105.824 105.824 102.724 3.100 RESID 53 (G): C 174.745 174.745 173.257 1.488 RESID 53 (G): CA 45.523 45.523 45.045 0.478 RESID 53 (G): H 7.616 7.616 7.880 -0.264 RESID 54 (A): N 122.086 122.086 123.171 -1.085 RESID 54 (A): HA 4.227 4.227 4.572 -0.345 RESID 54 (A): C 178.035 178.035 176.009 2.026 RESID 54 (A): CA 53.440 53.440 51.201 2.239 RESID 54 (A): CB 19.725 19.725 20.551 -0.826 RESID 54 (A): H 7.637 7.637 8.067 -0.430 RESID 55 (D): N 118.303 118.303 122.103 -3.800 RESID 55 (D): HA 4.746 4.746 4.751 -0.005 RESID 55 (D): C 176.129 176.129 175.201 0.928 RESID 55 (D): CA 52.995 52.995 53.700 -0.705 RESID 55 (D): CB 41.342 41.342 42.785 -1.443 RESID 55 (D): H 8.540 8.540 8.572 -0.032 RESID 56 (D): N 116.381 116.381 120.886 -4.505 RESID 56 (D): HA 4.613 4.613 4.590 0.023 RESID 56 (D): C 175.638 175.638 177.638 -2.000 RESID 56 (D): CA 53.529 53.529 54.090 -0.562 RESID 56 (D): CB 42.053 42.053 42.191 -0.138 RESID 56 (D): H 7.469 7.469 8.002 -0.533 RESID 57 (N): N 118.913 118.913 125.089 -6.176 RESID 57 (N): HA 4.331 4.331 4.312 0.019 RESID 57 (N): C 176.963 176.963 176.724 0.239 RESID 57 (N): CA 57.354 57.354 56.411 0.943 RESID 57 (N): CB 39.296 39.296 38.014 1.282 RESID 57 (N): H 9.033 9.033 8.880 0.153 RESID 58 (D): N 117.610 117.610 121.780 -4.170 RESID 58 (D): HA 4.485 4.485 4.450 0.035 RESID 58 (D): C 178.944 178.944 178.256 0.688 RESID 58 (D): CA 57.621 57.621 57.415 0.206 RESID 58 (D): CB 40.007 40.007 40.564 -0.557 RESID 58 (D): H 8.519 8.519 8.203 0.316 RESID 59 (A): N 126.800 126.800 121.887 4.913 RESID 59 (A): HA 3.978 3.978 4.111 -0.133 RESID 59 (A): C 178.974 178.974 179.287 -0.313 RESID 59 (A): CA 55.752 55.752 55.143 0.609 RESID 59 (A): CB 19.103 19.103 18.596 0.506 RESID 59 (A): H 8.067 8.067 7.959 0.108 RESID 60 (V): N 119.673 119.673 116.902 2.771 RESID 60 (V): HA 3.589 3.589 3.847 -0.258 RESID 60 (V): C 179.934 179.934 177.462 2.472 RESID 60 (V): CA 66.745 66.745 65.560 1.185 RESID 60 (V): CB 32.121 32.121 31.331 0.790 RESID 61 (K): N 119.673 119.673 120.705 -1.032 RESID 61 (K): HA 4.202 4.202 4.340 -0.138 RESID 61 (K): C 180.135 180.135 179.353 0.782 RESID 61 (K): CA 59.437 59.437 58.930 0.507 RESID 61 (K): CB 32.357 32.357 32.113 0.244 RESID 61 (K): H 8.383 8.383 8.634 -0.251 RESID 62 (F): N 122.324 122.324 122.660 -0.336 RESID 62 (F): HA 4.334 4.334 4.381 -0.047 RESID 62 (F): C 177.038 177.038 176.853 0.185 RESID 62 (F): CA 62.691 62.691 61.203 1.488 RESID 62 (F): CB 39.207 39.207 39.511 -0.304 RESID 62 (F): H 8.510 8.510 7.900 0.610 RESID 63 (R): N 119.741 119.741 120.645 -0.904 RESID 63 (R): HA 4.074 4.074 3.921 0.153 RESID 63 (R): C 178.586 178.586 178.374 0.212 RESID 63 (R): CA 61.179 61.179 59.455 1.724 RESID 63 (R): CB 30.756 30.756 29.827 0.929 RESID 63 (R): H 8.724 8.724 8.883 -0.159 RESID 64 (S): N 113.962 113.962 114.915 -0.953 RESID 64 (S): HA 4.324 4.324 4.124 0.200 RESID 64 (S): C 177.297 177.297 176.577 0.720 RESID 64 (S): CA 61.550 61.550 61.461 0.089 RESID 64 (S): CB 62.316 62.316 62.755 -0.439 RESID 64 (S): H 8.224 8.224 8.674 -0.450 RESID 65 (W): N 123.490 123.490 124.743 -1.253 RESID 65 (W): HA 4.153 4.153 4.425 -0.272 RESID 65 (W): C 178.318 178.318 178.433 -0.115 RESID 65 (W): CA 61.712 61.712 60.418 1.294 RESID 65 (W): CB 27.287 27.287 29.468 -2.181 RESID 65 (W): H 8.054 8.054 7.689 0.365 RESID 66 (W): N 122.351 122.351 120.342 2.009 RESID 66 (W): HA 3.088 3.088 3.101 -0.013 RESID 66 (W): C 178.959 178.959 176.504 2.455 RESID 66 (W): CA 60.253 60.253 58.799 1.454 RESID 66 (W): CB 29.510 29.510 29.352 0.158 RESID 66 (W): H 9.333 9.333 8.820 0.513 RESID 67 (N): N 115.529 115.529 115.422 0.107 RESID 67 (N): HA 4.376 4.376 4.613 -0.237 RESID 67 (N): C 176.591 176.591 175.296 1.295 RESID 67 (N): CA 55.308 55.308 54.742 0.566 RESID 67 (N): CB 38.495 38.495 38.608 -0.113 RESID 67 (N): H 8.586 8.586 8.352 0.234 RESID 68 (S): N 114.677 114.677 113.896 0.781 RESID 68 (S): HA 4.332 4.332 4.386 -0.054 RESID 68 (S): C 174.581 174.581 174.414 0.167 RESID 68 (S): CA 59.578 59.578 60.056 -0.478 RESID 68 (S): CB 63.670 63.670 63.829 -0.159 RESID 68 (S): H 7.600 7.600 7.602 -0.002 RESID 69 (R): N 121.618 121.618 119.378 2.240 RESID 69 (R): HA 3.879 3.879 4.389 -0.510 RESID 69 (R): C 176.963 176.963 177.224 -0.261 RESID 69 (R): CA 57.087 57.087 57.155 -0.068 RESID 69 (R): CB 29.955 29.955 30.644 -0.689 RESID 69 (R): H 6.992 6.992 7.180 -0.188 RESID 70 (T): N 114.140 114.140 114.230 -0.090 RESID 70 (T): HA 4.030 4.030 3.995 0.035 RESID 70 (T): C 174.506 174.506 174.273 0.233 RESID 70 (T): CA 62.513 62.513 62.571 -0.058 RESID 70 (T): CB 69.378 69.378 68.868 0.510 RESID 71 (K): N 123.490 123.490 115.518 7.972 RESID 71 (K): HA 4.187 4.187 3.955 0.232 RESID 71 (K): C 176.531 176.531 176.213 0.318 RESID 71 (K): CA 56.286 56.286 56.717 -0.431 RESID 71 (K): CB 32.624 32.624 30.936 1.688 RESID 71 (K): H 8.051 8.051 7.901 0.150 RESID 72 (M): N 121.388 121.388 113.186 8.202 RESID 72 (M): HA 4.376 4.376 4.416 -0.040 RESID 72 (M): C 176.115 176.115 175.520 0.595 RESID 72 (M): CA 55.397 55.397 57.306 -1.909 RESID 72 (M): CB 32.446 32.446 31.983 0.463 RESID 72 (M): H 8.305 8.305 7.214 1.091 RESID 73 (A): N 124.890 124.890 120.657 4.233 RESID 73 (A): HA 4.229 4.229 4.638 -0.409 RESID 73 (A): C 177.499 177.499 177.526 -0.027 RESID 73 (A): CA 52.639 52.639 51.517 1.122 RESID 73 (A): CB 19.103 19.103 20.035 -0.932 RESID 73 (A): H 8.272 8.272 8.499 -0.227 RESID 74 (N): N 117.940 117.940 117.953 -0.013 RESID 74 (N): HA 4.630 4.630 4.403 0.227 RESID 74 (N): C 174.893 174.893 174.702 0.191 RESID 74 (N): CA 53.084 53.084 57.146 -4.062 RESID 74 (N): CB 39.118 39.118 37.496 1.622 RESID 74 (N): H 8.408 8.408 8.473 -0.065 RESID 75 (D): N 120.439 120.439 119.210 1.229 RESID 75 (D): HA 4.542 4.542 4.780 -0.238 RESID 75 (D): C 175.861 175.861 175.128 0.733 RESID 75 (D): CA 54.240 54.240 53.396 0.844 RESID 75 (D): CB 41.075 41.075 42.191 -1.116 RESID 75 (D): H 8.298 8.298 7.994 0.304 N HA C CA CB H RESID 12 (Y): 3.259 -0.643 1.417 2.044 -1.984 0.031 RESID 13 (R): 4.032 -0.084 1.833 0.448 -2.419 -0.153 RESID 14 (G): -5.167 ----- -0.535 0.108 ----- -0.907 RESID 15 (R): -2.825 0.003 0.687 2.276 2.755 0.177 RESID 16 (G): 1.480 ----- -1.085 0.115 ----- 0.578 RESID 17 (V): 5.475 0.090 -0.589 -0.970 0.594 ----- RESID 18 (A): -0.424 0.163 0.168 0.263 -0.053 -0.024 RESID 19 (L): 5.329 0.532 0.692 -1.073 1.762 0.476 RESID 20 (T): 0.710 0.261 2.292 -1.419 0.470 ----- RESID 21 (D): -3.549 0.154 0.676 -0.667 -1.068 -0.075 RESID 22 (D): -1.654 0.011 0.509 -0.302 -0.149 0.547 RESID 23 (E): 1.056 -0.163 -0.147 0.424 1.503 -0.968 RESID 24 (Y): -0.564 0.451 0.032 0.820 -0.014 0.837 RESID 25 (D): 1.064 0.064 0.188 -0.212 -0.798 0.452 RESID 26 (E): 2.605 -0.028 -1.254 0.556 1.362 -0.210 RESID 27 (W): 0.497 -0.058 0.488 -0.913 2.227 0.152 RESID 28 (R): -1.083 -0.184 1.154 -0.521 0.266 0.523 RESID 29 (E): 2.256 -0.050 0.452 -0.093 -0.279 0.943 RESID 30 (H): 2.515 -1.169 -1.348 0.676 -2.197 0.073 RESID 31 (N): -0.444 0.014 1.016 -1.446 -1.040 -0.741 RESID 32 (A): -1.317 0.085 0.409 -0.212 -0.127 0.627 RESID 33 (S): -1.761 -0.099 ----- 0.082 0.122 -0.102 RESID 34 (R): ----- 0.063 -1.149 1.315 ----- ----- RESID 35 (K): 0.428 -0.086 -0.158 0.246 -0.738 -0.380 RESID 36 (L): 3.560 0.023 0.073 -0.112 2.211 0.357 RESID 37 (D): 0.414 0.060 1.384 -0.954 -0.177 0.230 RESID 38 (L): -1.455 -0.138 4.854 1.920 -1.786 -0.439 RESID 39 (S): 6.255 -0.439 -0.192 0.504 0.335 0.937 RESID 40 (V): -0.602 0.536 0.334 0.727 -0.185 ----- RESID 41 (E): -0.986 0.052 1.158 0.019 0.731 0.274 RESID 42 (D): 2.359 0.085 1.212 0.227 -0.135 -0.577 RESID 43 (F): 1.678 -0.119 -1.026 0.407 0.645 1.488 RESID 44 (L): 1.391 -0.286 1.570 0.087 0.548 0.072 RESID 45 (M): -0.274 0.140 -0.406 -0.931 -0.349 -0.255 RESID 46 (L): 4.628 0.171 -2.187 -0.034 1.359 0.160 RESID 47 (R): 1.941 -1.033 0.263 -0.775 1.145 0.519 RESID 48 (H): -2.292 0.198 -0.381 0.064 0.650 -0.419 RESID 49 (R): -1.333 0.107 0.512 -0.443 -1.311 -0.540 RESID 50 (A): 0.616 -0.154 1.679 0.218 0.726 1.155 RESID 51 (A): 1.890 0.064 -0.267 0.052 -0.886 -0.196 RESID 52 (L): 0.371 0.033 -0.662 -1.498 -1.091 -0.851 RESID 53 (G): 3.100 ----- 1.488 0.478 ----- -0.264 RESID 54 (A): -1.085 -0.345 2.026 2.239 -0.826 -0.430 RESID 55 (D): -3.800 -0.005 0.928 -0.705 -1.443 -0.032 RESID 56 (D): -4.505 0.023 -2.000 -0.562 -0.138 -0.533 RESID 57 (N): -6.176 0.019 0.239 0.943 1.282 0.153 RESID 58 (D): -4.170 0.035 0.688 0.206 -0.557 0.316 RESID 59 (A): 4.913 -0.133 -0.313 0.609 0.506 0.108 RESID 60 (V): 2.771 -0.258 2.472 1.185 0.790 ----- RESID 61 (K): -1.032 -0.138 0.782 0.507 0.244 -0.251 RESID 62 (F): -0.336 -0.047 0.185 1.488 -0.304 0.610 RESID 63 (R): -0.904 0.153 0.212 1.724 0.929 -0.159 RESID 64 (S): -0.953 0.200 0.720 0.089 -0.439 -0.450 RESID 65 (W): -1.253 -0.272 -0.115 1.294 -2.181 0.365 RESID 66 (W): 2.009 -0.013 2.455 1.454 0.158 0.513 RESID 67 (N): 0.107 -0.237 1.295 0.566 -0.113 0.234 RESID 68 (S): 0.781 -0.054 0.167 -0.478 -0.159 -0.002 RESID 69 (R): 2.240 -0.510 -0.261 -0.068 -0.689 -0.188 RESID 70 (T): -0.090 0.035 0.233 -0.058 0.510 ----- RESID 71 (K): 7.972 0.232 0.318 -0.431 1.688 0.150 RESID 72 (M): 8.202 -0.040 0.595 -1.909 0.463 1.091 RESID 73 (A): 4.233 -0.409 -0.027 1.122 -0.932 -0.227 RESID 74 (N): -0.013 0.227 0.191 -4.062 1.622 -0.065 RESID 75 (D): 1.229 -0.238 0.733 0.844 -1.116 0.304 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 64 Average Difference: -0.679 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 68 Average Difference: 0.039 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 64 Average Difference: -0.444 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 65 Average Difference: -0.150 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 61 Average Difference: -0.010 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 58 Average Difference: -0.086 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 114.729 -0.324 RESID 11 (T): HA 4.246 4.246 4.232 0.014 RESID 11 (T): C 174.586 174.586 172.511 2.075 RESID 11 (T): CA 62.246 62.246 60.991 1.255 RESID 11 (T): CB 69.310 69.310 71.024 -1.714 RESID 12 (Y): N 123.008 123.008 119.055 3.953 RESID 12 (Y): HA 4.395 4.395 5.032 -0.637 RESID 12 (Y): C 176.070 176.070 174.207 1.863 RESID 12 (Y): CA 58.510 58.510 56.584 1.927 RESID 12 (Y): CB 38.584 38.584 41.077 -2.493 RESID 12 (Y): H 8.274 8.274 8.266 0.008 RESID 13 (R): N 123.852 123.852 119.330 4.522 RESID 13 (R): HA 4.250 4.250 4.387 -0.137 RESID 13 (R): C 176.829 176.829 176.360 0.469 RESID 13 (R): CA 56.375 56.375 55.789 0.586 RESID 13 (R): CB 30.489 30.489 32.727 -2.238 RESID 13 (R): H 8.371 8.371 8.570 -0.199 RESID 14 (G): N 108.394 108.394 114.814 -6.420 RESID 14 (G): C 173.911 173.911 174.909 -0.998 RESID 14 (G): CA 45.167 45.167 46.071 -0.904 RESID 14 (G): H 7.646 7.646 8.733 -1.087 RESID 15 (R): N 121.238 121.238 124.051 -2.813 RESID 15 (R): HA 4.266 4.266 4.225 0.041 RESID 15 (R): C 177.053 177.053 176.724 0.329 RESID 15 (R): CA 56.286 56.286 53.852 2.434 RESID 15 (R): CB 30.578 30.578 27.849 2.729 RESID 15 (R): H 8.568 8.568 7.511 1.057 RESID 16 (G): N 110.085 110.085 108.367 1.718 RESID 16 (G): C 173.911 173.911 174.873 -0.962 RESID 16 (G): CA 45.523 45.523 45.431 0.092 RESID 16 (G): H 8.525 8.525 7.939 0.586 RESID 17 (V): N 119.300 119.300 115.419 3.881 RESID 17 (V): HA 4.049 4.049 3.972 0.077 RESID 17 (V): C 175.147 175.147 175.749 -0.602 RESID 17 (V): CA 61.890 61.890 63.340 -1.450 RESID 17 (V): CB 32.713 32.713 32.376 0.337 RESID 18 (A): N 128.131 128.131 129.663 -1.532 RESID 18 (A): HA 4.334 4.334 4.038 0.296 RESID 18 (A): C 177.082 177.082 176.724 0.358 RESID 18 (A): CA 52.016 52.016 51.638 0.378 RESID 18 (A): CB 19.014 19.014 19.452 -0.438 RESID 18 (A): H 8.367 8.367 8.272 0.095 RESID 19 (L): N 122.503 122.503 117.294 5.209 RESID 19 (L): HA 4.638 4.638 4.086 0.552 RESID 19 (L): C 177.058 177.058 176.433 0.625 RESID 19 (L): CA 54.596 54.596 55.621 -1.025 RESID 19 (L): CB 43.832 43.832 42.144 1.688 RESID 19 (L): H 8.160 8.160 7.572 0.588 RESID 20 (T): N 115.199 115.199 114.553 0.646 RESID 20 (T): HA 4.524 4.524 4.182 0.342 RESID 20 (T): C 177.950 177.950 175.613 2.337 RESID 20 (T): CA 61.001 61.001 62.714 -1.713 RESID 20 (T): CB 70.697 70.697 70.021 0.676 RESID 21 (D): N 121.413 121.413 124.656 -3.243 RESID 21 (D): HA 4.516 4.516 4.407 0.109 RESID 21 (D): C 178.378 178.378 177.953 0.425 RESID 21 (D): CA 57.798 57.798 58.651 -0.853 RESID 21 (D): CB 39.918 39.918 40.980 -1.062 RESID 21 (D): H 8.962 8.962 8.993 -0.031 RESID 22 (D): N 117.981 117.981 120.463 -2.482 RESID 22 (D): HA 4.556 4.556 4.528 0.028 RESID 22 (D): C 178.869 178.869 178.617 0.252 RESID 22 (D): CA 57.709 57.709 57.949 -0.240 RESID 22 (D): CB 40.274 40.274 40.297 -0.023 RESID 22 (D): H 8.467 8.467 8.579 -0.112 RESID 23 (E): N 120.900 120.900 119.719 1.181 RESID 23 (E): HA 4.178 4.178 4.443 -0.265 RESID 23 (E): C 178.452 178.452 178.691 -0.239 RESID 23 (E): CA 59.667 59.667 59.532 0.135 RESID 23 (E): CB 30.688 30.688 29.488 1.200 RESID 23 (E): H 7.933 7.933 8.840 -0.907 RESID 24 (Y): N 119.764 119.764 119.547 0.217 RESID 24 (Y): HA 4.323 4.323 3.951 0.372 RESID 24 (Y): C 177.589 177.589 177.656 -0.067 RESID 24 (Y): CA 62.498 62.498 61.541 0.957 RESID 24 (Y): CB 38.479 38.479 38.635 -0.156 RESID 24 (Y): H 8.539 8.539 7.743 0.796 RESID 25 (D): N 119.296 119.296 118.537 0.759 RESID 25 (D): HA 4.476 4.476 4.439 0.037 RESID 25 (D): C 179.078 179.078 178.941 0.137 RESID 25 (D): CA 57.532 57.532 57.452 0.080 RESID 25 (D): CB 40.181 40.181 40.828 -0.647 RESID 25 (D): H 8.369 8.369 7.775 0.594 RESID 26 (E): N 121.770 121.770 119.003 2.767 RESID 26 (E): HA 4.205 4.205 4.323 -0.118 RESID 26 (E): C 177.514 177.514 178.892 -1.378 RESID 26 (E): CA 59.400 59.400 58.178 1.222 RESID 26 (E): CB 30.777 30.777 29.399 1.378 RESID 26 (E): H 8.356 8.356 8.683 -0.327 RESID 27 (W): N 122.248 122.248 122.166 0.082 RESID 27 (W): HA 4.178 4.178 4.148 0.030 RESID 27 (W): C 177.873 177.873 177.326 0.547 RESID 27 (W): CA 59.885 59.885 60.933 -1.048 RESID 27 (W): CB 30.578 30.578 28.223 2.355 RESID 27 (W): H 8.314 8.314 8.137 0.177 RESID 28 (R): N 117.274 117.274 117.460 -0.186 RESID 28 (R): HA 3.070 3.070 3.040 0.030 RESID 28 (R): C 179.775 179.775 178.442 1.333 RESID 28 (R): CA 58.421 58.421 59.483 -1.062 RESID 28 (R): CB 29.734 29.734 29.452 0.282 RESID 28 (R): H 7.974 7.974 7.314 0.660 RESID 29 (E): N 121.770 121.770 119.569 2.201 RESID 29 (E): HA 4.049 4.049 4.089 -0.040 RESID 29 (E): C 178.720 178.720 178.246 0.474 RESID 29 (E): CA 58.955 58.955 59.044 -0.089 RESID 29 (E): CB 29.511 29.511 29.800 -0.289 RESID 29 (E): H 8.591 8.591 7.645 0.946 RESID 30 (H): N 121.863 121.863 119.603 2.260 RESID 30 (H): HA 3.135 3.135 4.308 -1.173 RESID 30 (H): C 176.308 176.308 177.475 -1.167 RESID 30 (H): CA 60.253 60.253 59.354 0.899 RESID 30 (H): CB 27.869 27.869 30.117 -2.248 RESID 30 (H): H 8.723 8.723 8.604 0.119 RESID 31 (N): N 117.257 117.257 117.574 -0.317 RESID 31 (N): HA 4.056 4.056 4.016 0.040 RESID 31 (N): C 178.035 178.035 176.858 1.177 RESID 31 (N): CA 55.179 55.179 56.163 -0.984 RESID 31 (N): CB 36.823 36.823 38.116 -1.293 RESID 31 (N): H 7.405 7.405 8.235 -0.830 RESID 32 (A): N 120.650 120.650 121.061 -0.411 RESID 32 (A): HA 4.065 4.065 3.943 0.122 RESID 32 (A): C 180.463 180.463 180.154 0.309 RESID 32 (A): CA 54.685 54.685 54.953 -0.268 RESID 32 (A): CB 18.213 18.213 18.359 -0.146 RESID 32 (A): H 7.905 7.905 7.210 0.695 RESID 33 (S): N 112.890 112.890 114.093 -1.203 RESID 33 (S): HA 4.205 4.205 4.319 -0.114 RESID 33 (S): CA 61.074 61.074 60.649 0.425 RESID 33 (S): CB 63.834 63.834 63.692 0.142 RESID 33 (S): H 8.569 8.569 8.667 -0.098 RESID 34 (R): HA 4.161 4.161 4.220 -0.059 RESID 34 (R): C 174.641 174.641 175.451 -0.810 RESID 34 (R): CA 56.019 56.019 54.490 1.529 RESID 35 (K): N 117.509 117.509 115.887 1.622 RESID 35 (K): HA 3.888 3.888 3.863 0.025 RESID 35 (K): C 175.501 175.501 176.115 -0.614 RESID 35 (K): CA 57.087 57.087 57.143 -0.056 RESID 35 (K): CB 28.710 28.710 29.608 -0.898 RESID 35 (K): H 7.492 7.492 7.809 -0.317 RESID 36 (L): N 118.727 118.727 115.730 2.997 RESID 36 (L): HA 4.595 4.595 4.545 0.050 RESID 36 (L): C 175.281 175.281 175.951 -0.670 RESID 36 (L): CA 52.791 52.791 52.523 0.268 RESID 36 (L): CB 46.374 46.374 43.689 2.685 RESID 36 (L): H 8.165 8.165 7.084 1.081 RESID 37 (D): N 121.035 121.035 119.183 1.852 RESID 37 (D): HA 4.740 4.740 5.036 -0.296 RESID 37 (D): C 175.921 175.921 176.158 -0.237 RESID 37 (D): CA 52.791 52.791 52.844 -0.053 RESID 37 (D): CB 41.300 41.300 41.110 0.190 RESID 37 (D): H 8.403 8.403 8.127 0.276 RESID 38 (L): N 119.070 119.070 117.444 1.626 RESID 38 (L): HA 4.661 4.661 4.857 -0.196 RESID 38 (L): C 180.209 180.209 176.427 3.782 RESID 38 (L): CA 55.308 55.308 54.057 1.251 RESID 38 (L): CB 43.210 43.210 43.400 -0.190 RESID 38 (L): H 7.515 7.515 7.451 0.064 RESID 39 (S): N 122.093 122.093 116.526 5.567 RESID 39 (S): HA 4.663 4.663 4.855 -0.192 RESID 39 (S): C 174.730 174.730 175.363 -0.633 RESID 39 (S): CA 57.343 57.343 57.722 -0.379 RESID 39 (S): CB 64.879 64.879 64.634 0.245 RESID 39 (S): H 9.706 9.706 8.641 1.065 RESID 40 (V): N 122.917 122.917 122.961 -0.044 RESID 40 (V): HA 2.668 2.668 2.258 0.410 RESID 40 (V): C 177.187 177.187 177.087 0.100 RESID 40 (V): CA 66.372 66.372 65.325 1.048 RESID 40 (V): CB 30.853 30.853 31.094 -0.241 RESID 41 (E): N 118.661 118.661 119.576 -0.915 RESID 41 (E): HA 3.815 3.815 3.760 0.055 RESID 41 (E): C 179.108 179.108 178.372 0.736 RESID 41 (E): CA 60.734 60.734 60.637 0.097 RESID 41 (E): CB 28.888 28.888 28.728 0.160 RESID 41 (E): H 8.725 8.725 8.644 0.081 RESID 42 (D): N 120.291 120.291 118.855 1.436 RESID 42 (D): HA 4.424 4.424 4.321 0.103 RESID 42 (D): C 179.703 179.703 178.246 1.457 RESID 42 (D): CA 57.443 57.443 57.900 -0.457 RESID 42 (D): CB 40.007 40.007 40.286 -0.279 RESID 42 (D): H 7.979 7.979 8.293 -0.314 RESID 43 (F): N 123.091 123.091 121.003 2.088 RESID 43 (F): HA 4.010 4.010 3.979 0.031 RESID 43 (F): C 175.459 175.459 176.523 -1.064 RESID 43 (F): CA 61.148 61.148 61.291 -0.143 RESID 43 (F): CB 39.733 39.733 39.141 0.592 RESID 43 (F): H 8.656 8.656 7.432 1.224 RESID 44 (L): N 119.965 119.965 118.592 1.373 RESID 44 (L): HA 3.430 3.430 3.661 -0.231 RESID 44 (L): C 180.537 180.537 178.949 1.588 RESID 44 (L): CA 57.716 57.716 57.808 -0.092 RESID 44 (L): CB 41.225 41.225 40.707 0.518 RESID 44 (L): H 8.702 8.702 8.693 0.009 RESID 45 (M): N 118.100 118.100 118.205 -0.105 RESID 45 (M): HA 4.117 4.117 3.997 0.120 RESID 45 (M): C 178.274 178.274 178.761 -0.487 RESID 45 (M): CA 58.421 58.421 59.214 -0.793 RESID 45 (M): CB 32.268 32.268 32.656 -0.388 RESID 45 (M): H 7.829 7.829 7.931 -0.102 RESID 46 (L): N 123.359 123.359 118.969 4.390 RESID 46 (L): HA 3.842 3.842 3.726 0.116 RESID 46 (L): C 176.531 176.531 179.138 -2.607 RESID 46 (L): CA 57.618 57.618 57.582 0.036 RESID 46 (L): CB 41.793 41.793 40.429 1.364 RESID 46 (L): H 7.659 7.659 8.092 -0.433 RESID 47 (R): N 118.271 118.271 116.157 2.114 RESID 47 (R): HA 2.751 2.751 3.859 -1.108 RESID 47 (R): C 178.363 178.363 178.197 0.166 RESID 47 (R): CA 58.004 58.004 58.783 -0.779 RESID 47 (R): CB 30.107 30.107 28.996 1.111 RESID 47 (R): H 7.955 7.955 7.760 0.195 RESID 48 (H): N 117.915 117.915 120.385 -2.470 RESID 48 (H): HA 4.225 4.225 4.059 0.166 RESID 48 (H): C 177.097 177.097 177.496 -0.399 RESID 48 (H): CA 59.311 59.311 59.239 0.073 RESID 48 (H): CB 30.578 30.578 29.943 0.635 RESID 48 (H): H 7.609 7.609 8.010 -0.401 RESID 49 (R): N 116.831 116.831 118.190 -1.359 RESID 49 (R): HA 3.978 3.978 3.904 0.074 RESID 49 (R): C 179.242 179.242 178.797 0.445 RESID 49 (R): CA 59.059 59.059 59.447 -0.388 RESID 49 (R): CB 28.690 28.690 29.974 -1.284 RESID 49 (R): H 7.980 7.980 8.627 -0.647 RESID 50 (A): N 122.916 122.916 122.657 0.259 RESID 50 (A): HA 3.980 3.980 4.144 -0.164 RESID 50 (A): C 181.207 181.207 179.165 2.042 RESID 50 (A): CA 55.041 55.041 54.880 0.161 RESID 50 (A): CB 19.192 19.192 18.520 0.672 RESID 50 (A): H 8.734 8.734 7.987 0.747 RESID 51 (A): N 122.005 122.005 119.483 2.522 RESID 51 (A): HA 4.113 4.113 4.176 -0.063 RESID 51 (A): C 179.033 179.033 179.329 -0.296 RESID 51 (A): CA 54.582 54.582 54.089 0.493 RESID 51 (A): CB 18.019 18.019 19.168 -1.149 RESID 51 (A): H 7.861 7.861 7.936 -0.075 RESID 52 (L): N 117.205 117.205 117.986 -0.781 RESID 52 (L): HA 4.258 4.258 4.169 0.089 RESID 52 (L): C 177.842 177.842 178.363 -0.521 RESID 52 (L): CA 54.623 54.623 56.535 -1.912 RESID 52 (L): CB 41.609 41.609 42.561 -0.952 RESID 52 (L): H 7.277 7.277 8.389 -1.112 RESID 53 (G): N 105.824 105.824 102.863 2.961 RESID 53 (G): C 174.745 174.745 173.044 1.701 RESID 53 (G): CA 45.523 45.523 45.006 0.517 RESID 53 (G): H 7.616 7.616 7.745 -0.129 RESID 54 (A): N 122.086 122.086 123.128 -1.042 RESID 54 (A): HA 4.227 4.227 4.687 -0.460 RESID 54 (A): C 178.035 178.035 175.427 2.608 RESID 54 (A): CA 53.440 53.440 51.042 2.398 RESID 54 (A): CB 19.725 19.725 21.329 -1.604 RESID 54 (A): H 7.637 7.637 8.012 -0.375 RESID 55 (D): N 118.303 118.303 122.161 -3.858 RESID 55 (D): HA 4.746 4.746 4.803 -0.057 RESID 55 (D): C 176.129 176.129 174.779 1.350 RESID 55 (D): CA 52.995 52.995 53.669 -0.673 RESID 55 (D): CB 41.342 41.342 41.896 -0.554 RESID 55 (D): H 8.540 8.540 8.449 0.091 RESID 56 (D): N 116.381 116.381 120.526 -4.145 RESID 56 (D): HA 4.613 4.613 4.606 0.007 RESID 56 (D): C 175.638 175.638 177.548 -1.910 RESID 56 (D): CA 53.529 53.529 54.050 -0.521 RESID 56 (D): CB 42.053 42.053 42.308 -0.255 RESID 56 (D): H 7.469 7.469 7.938 -0.469 RESID 57 (N): N 118.913 118.913 124.817 -5.904 RESID 57 (N): HA 4.331 4.331 4.351 -0.020 RESID 57 (N): C 176.963 176.963 176.740 0.223 RESID 57 (N): CA 57.354 57.354 56.293 1.061 RESID 57 (N): CB 39.296 39.296 38.220 1.076 RESID 57 (N): H 9.033 9.033 8.902 0.131 RESID 58 (D): N 117.610 117.610 120.637 -3.027 RESID 58 (D): HA 4.485 4.485 4.395 0.090 RESID 58 (D): C 178.944 178.944 178.141 0.803 RESID 58 (D): CA 57.621 57.621 56.954 0.667 RESID 58 (D): CB 40.007 40.007 39.768 0.239 RESID 58 (D): H 8.519 8.519 7.875 0.644 RESID 59 (A): N 126.800 126.800 121.606 5.194 RESID 59 (A): HA 3.978 3.978 4.099 -0.121 RESID 59 (A): C 178.974 178.974 179.585 -0.611 RESID 59 (A): CA 55.752 55.752 55.049 0.703 RESID 59 (A): CB 19.103 19.103 18.651 0.452 RESID 59 (A): H 8.067 8.067 7.776 0.291 RESID 60 (V): N 119.673 119.673 115.986 3.687 RESID 60 (V): HA 3.589 3.589 3.793 -0.204 RESID 60 (V): C 179.934 179.934 177.822 2.112 RESID 60 (V): CA 66.745 66.745 65.869 0.876 RESID 60 (V): CB 32.121 32.121 31.742 0.379 RESID 61 (K): N 119.673 119.673 120.719 -1.046 RESID 61 (K): HA 4.202 4.202 4.335 -0.133 RESID 61 (K): C 180.135 180.135 179.269 0.866 RESID 61 (K): CA 59.437 59.437 59.037 0.400 RESID 61 (K): CB 32.357 32.357 32.206 0.150 RESID 61 (K): H 8.383 8.383 8.697 -0.314 RESID 62 (F): N 122.324 122.324 122.783 -0.459 RESID 62 (F): HA 4.334 4.334 4.388 -0.054 RESID 62 (F): C 177.038 177.038 176.838 0.200 RESID 62 (F): CA 62.691 62.691 61.121 1.570 RESID 62 (F): CB 39.207 39.207 39.569 -0.362 RESID 62 (F): H 8.510 8.510 8.149 0.361 RESID 63 (R): N 119.741 119.741 120.788 -1.047 RESID 63 (R): HA 4.074 4.074 3.929 0.145 RESID 63 (R): C 178.586 178.586 178.547 0.039 RESID 63 (R): CA 61.179 61.179 59.580 1.599 RESID 63 (R): CB 30.756 30.756 29.801 0.955 RESID 63 (R): H 8.724 8.724 8.933 -0.209 RESID 64 (S): N 113.962 113.962 114.931 -0.969 RESID 64 (S): HA 4.324 4.324 4.179 0.145 RESID 64 (S): C 177.297 177.297 176.618 0.679 RESID 64 (S): CA 61.550 61.550 62.036 -0.486 RESID 64 (S): CB 62.316 62.316 62.348 -0.032 RESID 64 (S): H 8.224 8.224 8.712 -0.488 RESID 65 (W): N 123.490 123.490 124.933 -1.443 RESID 65 (W): HA 4.153 4.153 4.422 -0.269 RESID 65 (W): C 178.318 178.318 178.468 -0.150 RESID 65 (W): CA 61.712 61.712 60.840 0.872 RESID 65 (W): CB 27.287 27.287 29.307 -2.020 RESID 65 (W): H 8.054 8.054 7.641 0.413 RESID 66 (W): N 122.351 122.351 120.166 2.185 RESID 66 (W): HA 3.088 3.088 3.168 -0.080 RESID 66 (W): C 178.959 178.959 176.586 2.373 RESID 66 (W): CA 60.253 60.253 58.768 1.485 RESID 66 (W): CB 29.510 29.510 29.479 0.031 RESID 66 (W): H 9.333 9.333 8.826 0.507 RESID 67 (N): N 115.529 115.529 115.588 -0.059 RESID 67 (N): HA 4.376 4.376 4.596 -0.220 RESID 67 (N): C 176.591 176.591 175.279 1.312 RESID 67 (N): CA 55.308 55.308 54.852 0.456 RESID 67 (N): CB 38.495 38.495 38.561 -0.066 RESID 67 (N): H 8.586 8.586 8.378 0.208 RESID 68 (S): N 114.677 114.677 113.831 0.846 RESID 68 (S): HA 4.332 4.332 4.415 -0.083 RESID 68 (S): C 174.581 174.581 174.283 0.298 RESID 68 (S): CA 59.578 59.578 59.870 -0.292 RESID 68 (S): CB 63.670 63.670 63.813 -0.143 RESID 68 (S): H 7.600 7.600 7.449 0.151 RESID 69 (R): N 121.618 121.618 119.439 2.179 RESID 69 (R): HA 3.879 3.879 4.394 -0.515 RESID 69 (R): C 176.963 176.963 177.354 -0.391 RESID 69 (R): CA 57.087 57.087 57.255 -0.168 RESID 69 (R): CB 29.955 29.955 30.692 -0.737 RESID 69 (R): H 6.992 6.992 7.122 -0.130 RESID 70 (T): N 114.140 114.140 114.238 -0.098 RESID 70 (T): HA 4.030 4.030 3.965 0.065 RESID 70 (T): C 174.506 174.506 174.569 -0.063 RESID 70 (T): CA 62.513 62.513 62.742 -0.229 RESID 70 (T): CB 69.378 69.378 68.946 0.432 RESID 71 (K): N 123.490 123.490 115.243 8.247 RESID 71 (K): HA 4.187 4.187 3.859 0.328 RESID 71 (K): C 176.531 176.531 175.461 1.070 RESID 71 (K): CA 56.286 56.286 56.893 -0.607 RESID 71 (K): CB 32.624 32.624 30.616 2.009 RESID 71 (K): H 8.051 8.051 7.776 0.275 RESID 72 (M): N 121.388 121.388 112.473 8.915 RESID 72 (M): HA 4.376 4.376 4.291 0.085 RESID 72 (M): C 176.115 176.115 175.946 0.169 RESID 72 (M): CA 55.397 55.397 57.422 -2.025 RESID 72 (M): CB 32.446 32.446 31.997 0.449 RESID 72 (M): H 8.305 8.305 7.123 1.182 RESID 73 (A): N 124.890 124.890 120.918 3.972 RESID 73 (A): HA 4.229 4.229 4.778 -0.549 RESID 73 (A): C 177.499 177.499 176.942 0.557 RESID 73 (A): CA 52.639 52.639 51.323 1.316 RESID 73 (A): CB 19.103 19.103 20.330 -1.227 RESID 73 (A): H 8.272 8.272 8.500 -0.228 RESID 74 (N): N 117.940 117.940 118.567 -0.627 RESID 74 (N): HA 4.630 4.630 4.337 0.293 RESID 74 (N): C 174.893 174.893 174.094 0.799 RESID 74 (N): CA 53.084 53.084 56.955 -3.871 RESID 74 (N): CB 39.118 39.118 37.936 1.182 RESID 74 (N): H 8.408 8.408 8.657 -0.249 RESID 75 (D): N 120.439 120.439 119.888 0.551 RESID 75 (D): HA 4.542 4.542 4.854 -0.312 RESID 75 (D): C 175.861 175.861 174.997 0.864 RESID 75 (D): CA 54.240 54.240 53.360 0.880 RESID 75 (D): CB 41.075 41.075 42.041 -0.966 RESID 75 (D): H 8.298 8.298 7.823 0.475 N HA C CA CB H RESID 12 (Y): 3.953 -0.637 1.863 1.927 -2.493 0.008 RESID 13 (R): 4.522 -0.137 0.469 0.586 -2.238 -0.199 RESID 14 (G): -6.420 ----- -0.998 -0.904 ----- -1.087 RESID 15 (R): -2.813 0.041 0.329 2.434 2.729 1.057 RESID 16 (G): 1.718 ----- -0.962 0.092 ----- 0.586 RESID 17 (V): 3.881 0.077 -0.602 -1.450 0.337 ----- RESID 18 (A): -1.532 0.296 0.358 0.378 -0.438 0.095 RESID 19 (L): 5.209 0.552 0.625 -1.025 1.688 0.588 RESID 20 (T): 0.646 0.342 2.337 -1.713 0.676 ----- RESID 21 (D): -3.243 0.109 0.425 -0.853 -1.062 -0.031 RESID 22 (D): -2.482 0.028 0.252 -0.240 -0.023 -0.112 RESID 23 (E): 1.181 -0.265 -0.239 0.135 1.200 -0.907 RESID 24 (Y): 0.217 0.372 -0.067 0.957 -0.156 0.796 RESID 25 (D): 0.759 0.037 0.137 0.080 -0.647 0.594 RESID 26 (E): 2.767 -0.118 -1.378 1.222 1.378 -0.327 RESID 27 (W): 0.082 0.030 0.547 -1.048 2.355 0.177 RESID 28 (R): -0.186 0.030 1.333 -1.062 0.282 0.660 RESID 29 (E): 2.201 -0.040 0.474 -0.089 -0.289 0.946 RESID 30 (H): 2.260 -1.173 -1.167 0.899 -2.248 0.119 RESID 31 (N): -0.317 0.040 1.177 -0.984 -1.293 -0.830 RESID 32 (A): -0.411 0.122 0.309 -0.268 -0.146 0.695 RESID 33 (S): -1.203 -0.114 ----- 0.425 0.142 -0.098 RESID 34 (R): ----- -0.059 -0.810 1.529 ----- ----- RESID 35 (K): 1.622 0.025 -0.614 -0.056 -0.898 -0.317 RESID 36 (L): 2.997 0.050 -0.670 0.268 2.685 1.081 RESID 37 (D): 1.852 -0.296 -0.237 -0.053 0.190 0.276 RESID 38 (L): 1.626 -0.196 3.782 1.251 -0.190 0.064 RESID 39 (S): 5.567 -0.192 -0.633 -0.379 0.245 1.065 RESID 40 (V): -0.044 0.410 0.100 1.048 -0.241 ----- RESID 41 (E): -0.915 0.055 0.736 0.097 0.160 0.081 RESID 42 (D): 1.436 0.103 1.457 -0.457 -0.279 -0.314 RESID 43 (F): 2.088 0.031 -1.064 -0.143 0.592 1.224 RESID 44 (L): 1.373 -0.231 1.588 -0.092 0.518 0.009 RESID 45 (M): -0.105 0.120 -0.487 -0.793 -0.388 -0.102 RESID 46 (L): 4.390 0.116 -2.607 0.036 1.364 -0.433 RESID 47 (R): 2.114 -1.108 0.166 -0.779 1.111 0.195 RESID 48 (H): -2.470 0.166 -0.399 0.073 0.635 -0.401 RESID 49 (R): -1.359 0.074 0.445 -0.388 -1.284 -0.647 RESID 50 (A): 0.259 -0.164 2.042 0.161 0.672 0.747 RESID 51 (A): 2.522 -0.063 -0.296 0.493 -1.149 -0.075 RESID 52 (L): -0.781 0.089 -0.521 -1.912 -0.952 -1.112 RESID 53 (G): 2.961 ----- 1.701 0.517 ----- -0.129 RESID 54 (A): -1.042 -0.460 2.608 2.398 -1.604 -0.375 RESID 55 (D): -3.858 -0.057 1.350 -0.673 -0.554 0.091 RESID 56 (D): -4.145 0.007 -1.910 -0.521 -0.255 -0.469 RESID 57 (N): -5.904 -0.020 0.223 1.061 1.076 0.131 RESID 58 (D): -3.027 0.090 0.803 0.667 0.239 0.644 RESID 59 (A): 5.194 -0.121 -0.611 0.703 0.452 0.291 RESID 60 (V): 3.687 -0.204 2.112 0.876 0.379 ----- RESID 61 (K): -1.046 -0.133 0.866 0.400 0.150 -0.314 RESID 62 (F): -0.459 -0.054 0.200 1.570 -0.362 0.361 RESID 63 (R): -1.047 0.145 0.039 1.599 0.955 -0.209 RESID 64 (S): -0.969 0.145 0.679 -0.486 -0.032 -0.488 RESID 65 (W): -1.443 -0.269 -0.150 0.872 -2.020 0.413 RESID 66 (W): 2.185 -0.080 2.373 1.485 0.031 0.507 RESID 67 (N): -0.059 -0.220 1.312 0.456 -0.066 0.208 RESID 68 (S): 0.846 -0.083 0.298 -0.292 -0.143 0.151 RESID 69 (R): 2.179 -0.515 -0.391 -0.168 -0.737 -0.130 RESID 70 (T): -0.098 0.065 -0.063 -0.229 0.432 ----- RESID 71 (K): 8.247 0.328 1.070 -0.607 2.009 0.275 RESID 72 (M): 8.915 0.085 0.169 -2.025 0.449 1.182 RESID 73 (A): 3.972 -0.549 0.557 1.316 -1.227 -0.228 RESID 74 (N): -0.627 0.293 0.799 -3.871 1.182 -0.249 RESID 75 (D): 0.551 -0.312 0.864 0.880 -0.966 0.475 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 64 Average Difference: -0.745 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 68 Average Difference: 0.032 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 64 Average Difference: -0.378 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 65 Average Difference: -0.101 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 61 Average Difference: -0.004 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 58 Average Difference: -0.107 +/- 0.551 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 122.879 -8.474 RESID 11 (T): HA 4.246 4.246 4.138 0.108 RESID 11 (T): C 174.586 174.586 173.958 0.628 RESID 11 (T): CA 62.246 62.246 61.167 1.079 RESID 11 (T): CB 69.310 69.310 67.736 1.574 RESID 12 (Y): N 123.008 123.008 121.110 1.898 RESID 12 (Y): HA 4.395 4.395 4.157 0.238 RESID 12 (Y): C 176.070 176.070 174.599 1.471 RESID 12 (Y): CA 58.510 58.510 59.248 -0.738 RESID 12 (Y): CB 38.584 38.584 37.452 1.132 RESID 12 (Y): H 8.274 8.274 7.414 0.860 RESID 13 (R): N 123.852 123.852 120.478 3.374 RESID 13 (R): HA 4.250 4.250 4.337 -0.087 RESID 13 (R): C 176.829 176.829 176.217 0.612 RESID 13 (R): CA 56.375 56.375 55.885 0.490 RESID 13 (R): CB 30.489 30.489 31.457 -0.968 RESID 13 (R): H 8.371 8.371 8.432 -0.061 RESID 14 (G): N 108.394 108.394 114.498 -6.104 RESID 14 (G): C 173.911 173.911 175.178 -1.267 RESID 14 (G): CA 45.167 45.167 46.181 -1.014 RESID 14 (G): H 7.646 7.646 8.895 -1.249 RESID 15 (R): N 121.238 121.238 123.321 -2.083 RESID 15 (R): HA 4.266 4.266 4.239 0.027 RESID 15 (R): C 177.053 177.053 176.602 0.451 RESID 15 (R): CA 56.286 56.286 54.020 2.266 RESID 15 (R): CB 30.578 30.578 27.865 2.713 RESID 15 (R): H 8.568 8.568 7.442 1.126 RESID 16 (G): N 110.085 110.085 108.775 1.310 RESID 16 (G): C 173.911 173.911 174.997 -1.086 RESID 16 (G): CA 45.523 45.523 45.302 0.221 RESID 16 (G): H 8.525 8.525 7.896 0.629 RESID 17 (V): N 119.300 119.300 115.381 3.919 RESID 17 (V): HA 4.049 4.049 4.027 0.022 RESID 17 (V): C 175.147 175.147 175.626 -0.479 RESID 17 (V): CA 61.890 61.890 63.241 -1.351 RESID 17 (V): CB 32.713 32.713 32.224 0.489 RESID 18 (A): N 128.131 128.131 129.871 -1.740 RESID 18 (A): HA 4.334 4.334 4.175 0.159 RESID 18 (A): C 177.082 177.082 176.799 0.283 RESID 18 (A): CA 52.016 52.016 51.365 0.651 RESID 18 (A): CB 19.014 19.014 19.587 -0.573 RESID 18 (A): H 8.367 8.367 8.190 0.177 RESID 19 (L): N 122.503 122.503 116.996 5.507 RESID 19 (L): HA 4.638 4.638 4.106 0.532 RESID 19 (L): C 177.058 177.058 176.405 0.653 RESID 19 (L): CA 54.596 54.596 55.560 -0.964 RESID 19 (L): CB 43.832 43.832 41.823 2.009 RESID 19 (L): H 8.160 8.160 7.768 0.392 RESID 20 (T): N 115.199 115.199 115.068 0.131 RESID 20 (T): HA 4.524 4.524 4.235 0.289 RESID 20 (T): C 177.950 177.950 175.163 2.787 RESID 20 (T): CA 61.001 61.001 62.337 -1.336 RESID 20 (T): CB 70.697 70.697 70.504 0.193 RESID 21 (D): N 121.413 121.413 122.469 -1.056 RESID 21 (D): HA 4.516 4.516 4.394 0.122 RESID 21 (D): C 178.378 178.378 177.622 0.756 RESID 21 (D): CA 57.798 57.798 58.365 -0.568 RESID 21 (D): CB 39.918 39.918 41.302 -1.384 RESID 21 (D): H 8.962 8.962 8.938 0.024 RESID 22 (D): N 117.981 117.981 119.626 -1.645 RESID 22 (D): HA 4.556 4.556 4.502 0.054 RESID 22 (D): C 178.869 178.869 178.390 0.479 RESID 22 (D): CA 57.709 57.709 57.321 0.388 RESID 22 (D): CB 40.274 40.274 41.105 -0.831 RESID 22 (D): H 8.467 8.467 8.663 -0.196 RESID 23 (E): N 120.900 120.900 120.126 0.774 RESID 23 (E): HA 4.178 4.178 4.279 -0.101 RESID 23 (E): C 178.452 178.452 178.776 -0.324 RESID 23 (E): CA 59.667 59.667 59.502 0.165 RESID 23 (E): CB 30.688 30.688 29.408 1.280 RESID 23 (E): H 7.933 7.933 8.782 -0.849 RESID 24 (Y): N 119.764 119.764 120.330 -0.566 RESID 24 (Y): HA 4.323 4.323 3.950 0.373 RESID 24 (Y): C 177.589 177.589 177.670 -0.081 RESID 24 (Y): CA 62.498 62.498 61.620 0.878 RESID 24 (Y): CB 38.479 38.479 38.438 0.041 RESID 24 (Y): H 8.539 8.539 7.673 0.866 RESID 25 (D): N 119.296 119.296 118.139 1.157 RESID 25 (D): HA 4.476 4.476 4.424 0.052 RESID 25 (D): C 179.078 179.078 178.920 0.158 RESID 25 (D): CA 57.532 57.532 57.864 -0.332 RESID 25 (D): CB 40.181 40.181 40.773 -0.591 RESID 25 (D): H 8.369 8.369 7.986 0.383 RESID 26 (E): N 121.770 121.770 118.623 3.147 RESID 26 (E): HA 4.205 4.205 4.344 -0.139 RESID 26 (E): C 177.514 177.514 178.817 -1.303 RESID 26 (E): CA 59.400 59.400 57.981 1.419 RESID 26 (E): CB 30.777 30.777 29.226 1.551 RESID 26 (E): H 8.356 8.356 8.537 -0.181 RESID 27 (W): N 122.248 122.248 122.080 0.168 RESID 27 (W): HA 4.178 4.178 4.111 0.067 RESID 27 (W): C 177.873 177.873 177.223 0.650 RESID 27 (W): CA 59.885 59.885 60.726 -0.841 RESID 27 (W): CB 30.578 30.578 28.362 2.216 RESID 27 (W): H 8.314 8.314 8.096 0.218 RESID 28 (R): N 117.274 117.274 117.583 -0.309 RESID 28 (R): HA 3.070 3.070 3.107 -0.037 RESID 28 (R): C 179.775 179.775 178.398 1.377 RESID 28 (R): CA 58.421 58.421 59.372 -0.951 RESID 28 (R): CB 29.734 29.734 29.536 0.198 RESID 28 (R): H 7.974 7.974 7.399 0.575 RESID 29 (E): N 121.770 121.770 119.723 2.047 RESID 29 (E): HA 4.049 4.049 4.054 -0.006 RESID 29 (E): C 178.720 178.720 177.684 1.036 RESID 29 (E): CA 58.955 58.955 59.013 -0.058 RESID 29 (E): CB 29.511 29.511 29.802 -0.291 RESID 29 (E): H 8.591 8.591 7.620 0.971 RESID 30 (H): N 121.863 121.863 120.360 1.503 RESID 30 (H): HA 3.135 3.135 4.275 -1.140 RESID 30 (H): C 176.308 176.308 177.404 -1.096 RESID 30 (H): CA 60.253 60.253 59.239 1.014 RESID 30 (H): CB 27.869 27.869 30.134 -2.264 RESID 30 (H): H 8.723 8.723 8.603 0.120 RESID 31 (N): N 117.257 117.257 117.687 -0.430 RESID 31 (N): HA 4.056 4.056 4.049 0.007 RESID 31 (N): C 178.035 178.035 176.859 1.176 RESID 31 (N): CA 55.179 55.179 56.252 -1.073 RESID 31 (N): CB 36.823 36.823 38.298 -1.476 RESID 31 (N): H 7.405 7.405 8.143 -0.738 RESID 32 (A): N 120.650 120.650 121.706 -1.056 RESID 32 (A): HA 4.065 4.065 3.952 0.113 RESID 32 (A): C 180.463 180.463 180.385 0.078 RESID 32 (A): CA 54.685 54.685 54.874 -0.189 RESID 32 (A): CB 18.213 18.213 18.375 -0.162 RESID 32 (A): H 7.905 7.905 7.241 0.664 RESID 33 (S): N 112.890 112.890 114.672 -1.782 RESID 33 (S): HA 4.205 4.205 4.317 -0.112 RESID 33 (S): CA 61.074 61.074 60.789 0.285 RESID 33 (S): CB 63.834 63.834 63.558 0.276 RESID 33 (S): H 8.569 8.569 8.737 -0.168 RESID 34 (R): HA 4.161 4.161 4.155 0.006 RESID 34 (R): C 174.641 174.641 175.859 -1.218 RESID 34 (R): CA 56.019 56.019 54.672 1.347 RESID 35 (K): N 117.509 117.509 115.705 1.804 RESID 35 (K): HA 3.888 3.888 3.952 -0.064 RESID 35 (K): C 175.501 175.501 176.233 -0.732 RESID 35 (K): CA 57.087 57.087 57.044 0.043 RESID 35 (K): CB 28.710 28.710 29.853 -1.143 RESID 35 (K): H 7.492 7.492 7.969 -0.477 RESID 36 (L): N 118.727 118.727 115.914 2.813 RESID 36 (L): HA 4.595 4.595 4.537 0.058 RESID 36 (L): C 175.281 175.281 176.017 -0.736 RESID 36 (L): CA 52.791 52.791 52.658 0.133 RESID 36 (L): CB 46.374 46.374 43.470 2.904 RESID 36 (L): H 8.165 8.165 7.126 1.039 RESID 37 (D): N 121.035 121.035 119.269 1.766 RESID 37 (D): HA 4.740 4.740 4.617 0.123 RESID 37 (D): C 175.921 175.921 175.711 0.210 RESID 37 (D): CA 52.791 52.791 53.420 -0.629 RESID 37 (D): CB 41.300 41.300 40.995 0.305 RESID 37 (D): H 8.403 8.403 8.214 0.189 RESID 38 (L): N 119.070 119.070 117.373 1.697 RESID 38 (L): HA 4.661 4.661 4.578 0.083 RESID 38 (L): C 180.209 180.209 176.305 3.904 RESID 38 (L): CA 55.308 55.308 55.315 -0.007 RESID 38 (L): CB 43.210 43.210 43.126 0.084 RESID 38 (L): H 7.515 7.515 7.658 -0.143 RESID 39 (S): N 122.093 122.093 116.414 5.679 RESID 39 (S): HA 4.663 4.663 4.915 -0.252 RESID 39 (S): C 174.730 174.730 175.411 -0.681 RESID 39 (S): CA 57.343 57.343 57.478 -0.135 RESID 39 (S): CB 64.879 64.879 64.213 0.666 RESID 39 (S): H 9.706 9.706 8.280 1.426 RESID 40 (V): N 122.917 122.917 123.433 -0.516 RESID 40 (V): HA 2.668 2.668 2.226 0.442 RESID 40 (V): C 177.187 177.187 177.097 0.090 RESID 40 (V): CA 66.372 66.372 65.722 0.649 RESID 40 (V): CB 30.853 30.853 31.061 -0.208 RESID 41 (E): N 118.661 118.661 119.210 -0.549 RESID 41 (E): HA 3.815 3.815 3.721 0.094 RESID 41 (E): C 179.108 179.108 178.157 0.951 RESID 41 (E): CA 60.734 60.734 60.565 0.169 RESID 41 (E): CB 28.888 28.888 28.582 0.306 RESID 41 (E): H 8.725 8.725 8.662 0.063 RESID 42 (D): N 120.291 120.291 118.294 1.997 RESID 42 (D): HA 4.424 4.424 4.319 0.105 RESID 42 (D): C 179.703 179.703 178.466 1.237 RESID 42 (D): CA 57.443 57.443 57.633 -0.190 RESID 42 (D): CB 40.007 40.007 40.275 -0.268 RESID 42 (D): H 7.979 7.979 8.544 -0.565 RESID 43 (F): N 123.091 123.091 121.371 1.720 RESID 43 (F): HA 4.010 4.010 4.072 -0.062 RESID 43 (F): C 175.459 175.459 176.650 -1.191 RESID 43 (F): CA 61.148 61.148 60.764 0.384 RESID 43 (F): CB 39.733 39.733 39.055 0.678 RESID 43 (F): H 8.656 8.656 7.221 1.435 RESID 44 (L): N 119.965 119.965 118.731 1.234 RESID 44 (L): HA 3.430 3.430 3.735 -0.305 RESID 44 (L): C 180.537 180.537 179.017 1.520 RESID 44 (L): CA 57.716 57.716 57.799 -0.083 RESID 44 (L): CB 41.225 41.225 40.756 0.469 RESID 44 (L): H 8.702 8.702 8.743 -0.041 RESID 45 (M): N 118.100 118.100 118.507 -0.407 RESID 45 (M): HA 4.117 4.117 3.964 0.153 RESID 45 (M): C 178.274 178.274 178.753 -0.479 RESID 45 (M): CA 58.421 58.421 59.282 -0.861 RESID 45 (M): CB 32.268 32.268 32.721 -0.453 RESID 45 (M): H 7.829 7.829 8.102 -0.273 RESID 46 (L): N 123.359 123.359 118.661 4.698 RESID 46 (L): HA 3.842 3.842 3.744 0.098 RESID 46 (L): C 176.531 176.531 179.122 -2.591 RESID 46 (L): CA 57.618 57.618 57.580 0.039 RESID 46 (L): CB 41.793 41.793 40.552 1.241 RESID 46 (L): H 7.659 7.659 8.081 -0.422 RESID 47 (R): N 118.271 118.271 115.926 2.345 RESID 47 (R): HA 2.751 2.751 3.914 -1.163 RESID 47 (R): C 178.363 178.363 178.095 0.268 RESID 47 (R): CA 58.004 58.004 58.621 -0.617 RESID 47 (R): CB 30.107 30.107 29.053 1.054 RESID 47 (R): H 7.955 7.955 7.845 0.110 RESID 48 (H): N 117.915 117.915 120.683 -2.768 RESID 48 (H): HA 4.225 4.225 4.023 0.202 RESID 48 (H): C 177.097 177.097 177.389 -0.292 RESID 48 (H): CA 59.311 59.311 59.562 -0.251 RESID 48 (H): CB 30.578 30.578 29.996 0.582 RESID 48 (H): H 7.609 7.609 8.222 -0.613 RESID 49 (R): N 116.831 116.831 117.955 -1.124 RESID 49 (R): HA 3.978 3.978 3.907 0.071 RESID 49 (R): C 179.242 179.242 178.819 0.423 RESID 49 (R): CA 59.059 59.059 59.563 -0.504 RESID 49 (R): CB 28.690 28.690 29.963 -1.273 RESID 49 (R): H 7.980 7.980 8.698 -0.718 RESID 50 (A): N 122.916 122.916 122.403 0.513 RESID 50 (A): HA 3.980 3.980 4.126 -0.146 RESID 50 (A): C 181.207 181.207 179.316 1.891 RESID 50 (A): CA 55.041 55.041 54.775 0.266 RESID 50 (A): CB 19.192 19.192 18.455 0.737 RESID 50 (A): H 8.734 8.734 7.533 1.201 RESID 51 (A): N 122.005 122.005 120.305 1.700 RESID 51 (A): HA 4.113 4.113 4.087 0.026 RESID 51 (A): C 179.033 179.033 179.339 -0.306 RESID 51 (A): CA 54.582 54.582 54.340 0.242 RESID 51 (A): CB 18.019 18.019 19.071 -1.052 RESID 51 (A): H 7.861 7.861 8.026 -0.165 RESID 52 (L): N 117.205 117.205 116.953 0.252 RESID 52 (L): HA 4.258 4.258 4.360 -0.102 RESID 52 (L): C 177.842 177.842 178.253 -0.411 RESID 52 (L): CA 54.623 54.623 56.298 -1.675 RESID 52 (L): CB 41.609 41.609 42.670 -1.061 RESID 52 (L): H 7.277 7.277 8.610 -1.333 RESID 53 (G): N 105.824 105.824 103.035 2.789 RESID 53 (G): C 174.745 174.745 173.065 1.680 RESID 53 (G): CA 45.523 45.523 44.992 0.531 RESID 53 (G): H 7.616 7.616 7.753 -0.137 RESID 54 (A): N 122.086 122.086 123.072 -0.986 RESID 54 (A): HA 4.227 4.227 4.671 -0.444 RESID 54 (A): C 178.035 178.035 175.683 2.352 RESID 54 (A): CA 53.440 53.440 50.984 2.456 RESID 54 (A): CB 19.725 19.725 21.105 -1.380 RESID 54 (A): H 7.637 7.637 7.987 -0.350 RESID 55 (D): N 118.303 118.303 121.400 -3.097 RESID 55 (D): HA 4.746 4.746 4.784 -0.038 RESID 55 (D): C 176.129 176.129 174.941 1.188 RESID 55 (D): CA 52.995 52.995 53.450 -0.455 RESID 55 (D): CB 41.342 41.342 42.288 -0.946 RESID 55 (D): H 8.540 8.540 8.465 0.075 RESID 56 (D): N 116.381 116.381 121.304 -4.923 RESID 56 (D): HA 4.613 4.613 4.606 0.007 RESID 56 (D): C 175.638 175.638 177.732 -2.094 RESID 56 (D): CA 53.529 53.529 54.058 -0.529 RESID 56 (D): CB 42.053 42.053 42.361 -0.308 RESID 56 (D): H 7.469 7.469 8.018 -0.549 RESID 57 (N): N 118.913 118.913 125.085 -6.172 RESID 57 (N): HA 4.331 4.331 4.336 -0.005 RESID 57 (N): C 176.963 176.963 176.749 0.214 RESID 57 (N): CA 57.354 57.354 56.323 1.031 RESID 57 (N): CB 39.296 39.296 38.137 1.159 RESID 57 (N): H 9.033 9.033 8.909 0.124 RESID 58 (D): N 117.610 117.610 120.541 -2.931 RESID 58 (D): HA 4.485 4.485 4.423 0.062 RESID 58 (D): C 178.944 178.944 178.206 0.738 RESID 58 (D): CA 57.621 57.621 56.888 0.733 RESID 58 (D): CB 40.007 40.007 39.673 0.334 RESID 58 (D): H 8.519 8.519 8.135 0.384 RESID 59 (A): N 126.800 126.800 121.718 5.082 RESID 59 (A): HA 3.978 3.978 4.128 -0.150 RESID 59 (A): C 178.974 178.974 179.528 -0.554 RESID 59 (A): CA 55.752 55.752 55.038 0.715 RESID 59 (A): CB 19.103 19.103 18.657 0.446 RESID 59 (A): H 8.067 8.067 7.718 0.349 RESID 60 (V): N 119.673 119.673 115.932 3.741 RESID 60 (V): HA 3.589 3.589 3.735 -0.146 RESID 60 (V): C 179.934 179.934 177.443 2.491 RESID 60 (V): CA 66.745 66.745 66.061 0.684 RESID 60 (V): CB 32.121 32.121 31.716 0.405 RESID 61 (K): N 119.673 119.673 120.345 -0.672 RESID 61 (K): HA 4.202 4.202 4.350 -0.148 RESID 61 (K): C 180.135 180.135 179.422 0.713 RESID 61 (K): CA 59.437 59.437 58.819 0.619 RESID 61 (K): CB 32.357 32.357 32.211 0.146 RESID 61 (K): H 8.383 8.383 8.700 -0.317 RESID 62 (F): N 122.324 122.324 122.782 -0.458 RESID 62 (F): HA 4.334 4.334 4.385 -0.051 RESID 62 (F): C 177.038 177.038 176.800 0.238 RESID 62 (F): CA 62.691 62.691 61.173 1.518 RESID 62 (F): CB 39.207 39.207 39.550 -0.343 RESID 62 (F): H 8.510 8.510 8.003 0.507 RESID 63 (R): N 119.741 119.741 120.635 -0.894 RESID 63 (R): HA 4.074 4.074 3.908 0.166 RESID 63 (R): C 178.586 178.586 178.338 0.248 RESID 63 (R): CA 61.179 61.179 59.474 1.705 RESID 63 (R): CB 30.756 30.756 29.827 0.929 RESID 63 (R): H 8.724 8.724 8.904 -0.180 RESID 64 (S): N 113.962 113.962 114.703 -0.741 RESID 64 (S): HA 4.324 4.324 4.172 0.152 RESID 64 (S): C 177.297 177.297 176.425 0.872 RESID 64 (S): CA 61.550 61.550 61.755 -0.205 RESID 64 (S): CB 62.316 62.316 62.765 -0.449 RESID 64 (S): H 8.224 8.224 8.668 -0.444 RESID 65 (W): N 123.490 123.490 123.841 -0.351 RESID 65 (W): HA 4.153 4.153 4.428 -0.275 RESID 65 (W): C 178.318 178.318 178.475 -0.157 RESID 65 (W): CA 61.712 61.712 60.189 1.523 RESID 65 (W): CB 27.287 27.287 29.703 -2.416 RESID 65 (W): H 8.054 8.054 7.674 0.380 RESID 66 (W): N 122.351 122.351 120.610 1.741 RESID 66 (W): HA 3.088 3.088 3.145 -0.057 RESID 66 (W): C 178.959 178.959 176.702 2.257 RESID 66 (W): CA 60.253 60.253 58.802 1.451 RESID 66 (W): CB 29.510 29.510 29.503 0.007 RESID 66 (W): H 9.333 9.333 8.832 0.501 RESID 67 (N): N 115.529 115.529 115.644 -0.115 RESID 67 (N): HA 4.376 4.376 4.597 -0.221 RESID 67 (N): C 176.591 176.591 175.485 1.106 RESID 67 (N): CA 55.308 55.308 54.908 0.400 RESID 67 (N): CB 38.495 38.495 38.640 -0.145 RESID 67 (N): H 8.586 8.586 8.359 0.227 RESID 68 (S): N 114.677 114.677 114.108 0.569 RESID 68 (S): HA 4.332 4.332 4.389 -0.057 RESID 68 (S): C 174.581 174.581 174.313 0.268 RESID 68 (S): CA 59.578 59.578 60.008 -0.430 RESID 68 (S): CB 63.670 63.670 63.737 -0.068 RESID 68 (S): H 7.600 7.600 7.510 0.090 RESID 69 (R): N 121.618 121.618 119.141 2.477 RESID 69 (R): HA 3.879 3.879 4.410 -0.531 RESID 69 (R): C 176.963 176.963 177.122 -0.159 RESID 69 (R): CA 57.087 57.087 57.260 -0.173 RESID 69 (R): CB 29.955 29.955 30.733 -0.778 RESID 69 (R): H 6.992 6.992 7.174 -0.182 RESID 70 (T): N 114.140 114.140 114.344 -0.204 RESID 70 (T): HA 4.030 4.030 4.006 0.024 RESID 70 (T): C 174.506 174.506 174.554 -0.048 RESID 70 (T): CA 62.513 62.513 62.509 0.004 RESID 70 (T): CB 69.378 69.378 69.281 0.097 RESID 71 (K): N 123.490 123.490 116.667 6.823 RESID 71 (K): HA 4.187 4.187 3.858 0.329 RESID 71 (K): C 176.531 176.531 175.517 1.014 RESID 71 (K): CA 56.286 56.286 56.565 -0.279 RESID 71 (K): CB 32.624 32.624 30.546 2.078 RESID 71 (K): H 8.051 8.051 7.836 0.215 RESID 72 (M): N 121.388 121.388 113.225 8.163 RESID 72 (M): HA 4.376 4.376 4.630 -0.254 RESID 72 (M): C 176.115 176.115 175.386 0.729 RESID 72 (M): CA 55.397 55.397 57.205 -1.808 RESID 72 (M): CB 32.446 32.446 32.136 0.310 RESID 72 (M): H 8.305 8.305 7.219 1.086 RESID 73 (A): N 124.890 124.890 120.859 4.031 RESID 73 (A): HA 4.229 4.229 4.935 -0.706 RESID 73 (A): C 177.499 177.499 177.874 -0.375 RESID 73 (A): CA 52.639 52.639 51.761 0.878 RESID 73 (A): CB 19.103 19.103 19.782 -0.679 RESID 73 (A): H 8.272 8.272 8.584 -0.312 RESID 74 (N): N 117.940 117.940 119.744 -1.804 RESID 74 (N): HA 4.630 4.630 4.411 0.219 RESID 74 (N): C 174.893 174.893 174.962 -0.069 RESID 74 (N): CA 53.084 53.084 56.653 -3.569 RESID 74 (N): CB 39.118 39.118 38.076 1.042 RESID 74 (N): H 8.408 8.408 9.079 -0.671 RESID 75 (D): N 120.439 120.439 116.146 4.293 RESID 75 (D): HA 4.542 4.542 4.722 -0.180 RESID 75 (D): C 175.861 175.861 175.922 -0.061 RESID 75 (D): CA 54.240 54.240 53.334 0.906 RESID 75 (D): CB 41.075 41.075 40.916 0.159 RESID 75 (D): H 8.298 8.298 8.043 0.255 N HA C CA CB H RESID 12 (Y): 1.898 0.238 1.471 -0.738 1.132 0.860 RESID 13 (R): 3.374 -0.087 0.612 0.490 -0.968 -0.061 RESID 14 (G): -6.104 ----- -1.267 -1.014 ----- -1.249 RESID 15 (R): -2.083 0.027 0.451 2.266 2.713 1.126 RESID 16 (G): 1.310 ----- -1.086 0.221 ----- 0.629 RESID 17 (V): 3.919 0.022 -0.479 -1.351 0.489 ----- RESID 18 (A): -1.740 0.159 0.283 0.651 -0.573 0.177 RESID 19 (L): 5.507 0.532 0.653 -0.964 2.009 0.392 RESID 20 (T): 0.131 0.289 2.787 -1.336 0.193 ----- RESID 21 (D): -1.056 0.122 0.756 -0.568 -1.384 0.024 RESID 22 (D): -1.645 0.054 0.479 0.388 -0.831 -0.196 RESID 23 (E): 0.774 -0.101 -0.324 0.165 1.280 -0.849 RESID 24 (Y): -0.566 0.373 -0.081 0.878 0.041 0.866 RESID 25 (D): 1.157 0.052 0.158 -0.332 -0.591 0.383 RESID 26 (E): 3.147 -0.139 -1.303 1.419 1.551 -0.181 RESID 27 (W): 0.168 0.067 0.650 -0.841 2.216 0.218 RESID 28 (R): -0.309 -0.037 1.377 -0.951 0.198 0.575 RESID 29 (E): 2.047 -0.006 1.036 -0.058 -0.291 0.971 RESID 30 (H): 1.503 -1.140 -1.096 1.014 -2.264 0.120 RESID 31 (N): -0.430 0.007 1.176 -1.073 -1.476 -0.738 RESID 32 (A): -1.056 0.113 0.078 -0.189 -0.162 0.664 RESID 33 (S): -1.782 -0.112 ----- 0.285 0.276 -0.168 RESID 34 (R): ----- 0.006 -1.218 1.347 ----- ----- RESID 35 (K): 1.804 -0.064 -0.732 0.043 -1.143 -0.477 RESID 36 (L): 2.813 0.058 -0.736 0.133 2.904 1.039 RESID 37 (D): 1.766 0.123 0.210 -0.629 0.305 0.189 RESID 38 (L): 1.697 0.083 3.904 -0.007 0.084 -0.143 RESID 39 (S): 5.679 -0.252 -0.681 -0.135 0.666 1.426 RESID 40 (V): -0.516 0.442 0.090 0.649 -0.208 ----- RESID 41 (E): -0.549 0.094 0.951 0.169 0.306 0.063 RESID 42 (D): 1.997 0.105 1.237 -0.190 -0.268 -0.565 RESID 43 (F): 1.720 -0.062 -1.191 0.384 0.678 1.435 RESID 44 (L): 1.234 -0.305 1.520 -0.083 0.469 -0.041 RESID 45 (M): -0.407 0.153 -0.479 -0.861 -0.453 -0.273 RESID 46 (L): 4.698 0.098 -2.591 0.039 1.241 -0.422 RESID 47 (R): 2.345 -1.163 0.268 -0.617 1.054 0.110 RESID 48 (H): -2.768 0.202 -0.292 -0.251 0.582 -0.613 RESID 49 (R): -1.124 0.071 0.423 -0.504 -1.273 -0.718 RESID 50 (A): 0.513 -0.146 1.891 0.266 0.737 1.201 RESID 51 (A): 1.700 0.026 -0.306 0.242 -1.052 -0.165 RESID 52 (L): 0.252 -0.102 -0.411 -1.675 -1.061 -1.333 RESID 53 (G): 2.789 ----- 1.680 0.531 ----- -0.137 RESID 54 (A): -0.986 -0.444 2.352 2.456 -1.380 -0.350 RESID 55 (D): -3.097 -0.038 1.188 -0.455 -0.946 0.075 RESID 56 (D): -4.923 0.007 -2.094 -0.529 -0.308 -0.549 RESID 57 (N): -6.172 -0.005 0.214 1.031 1.159 0.124 RESID 58 (D): -2.931 0.062 0.738 0.733 0.334 0.384 RESID 59 (A): 5.082 -0.150 -0.554 0.715 0.446 0.349 RESID 60 (V): 3.741 -0.146 2.491 0.684 0.405 ----- RESID 61 (K): -0.672 -0.148 0.713 0.619 0.146 -0.317 RESID 62 (F): -0.458 -0.051 0.238 1.518 -0.343 0.507 RESID 63 (R): -0.894 0.166 0.248 1.705 0.929 -0.180 RESID 64 (S): -0.741 0.152 0.872 -0.205 -0.449 -0.444 RESID 65 (W): -0.351 -0.275 -0.157 1.523 -2.416 0.380 RESID 66 (W): 1.741 -0.057 2.257 1.451 0.007 0.501 RESID 67 (N): -0.115 -0.221 1.106 0.400 -0.145 0.227 RESID 68 (S): 0.569 -0.057 0.268 -0.430 -0.068 0.090 RESID 69 (R): 2.477 -0.531 -0.159 -0.173 -0.778 -0.182 RESID 70 (T): -0.204 0.024 -0.048 0.004 0.097 ----- RESID 71 (K): 6.823 0.329 1.014 -0.279 2.078 0.215 RESID 72 (M): 8.163 -0.254 0.729 -1.808 0.310 1.086 RESID 73 (A): 4.031 -0.706 -0.375 0.878 -0.679 -0.312 RESID 74 (N): -1.804 0.219 -0.069 -3.569 1.042 -0.671 RESID 75 (D): 4.293 -0.180 -0.061 0.906 0.159 0.255 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 64 Average Difference: -0.608 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 68 Average Difference: 0.019 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 64 Average Difference: -0.334 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 65 Average Difference: -0.084 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 61 Average Difference: -0.136 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 58 Average Difference: -0.092 +/- 0.615 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 115.212 -0.807 RESID 11 (T): HA 4.246 4.246 4.226 0.020 RESID 11 (T): C 174.586 174.586 172.606 1.980 RESID 11 (T): CA 62.246 62.246 60.327 1.919 RESID 11 (T): CB 69.310 69.310 70.913 -1.603 RESID 12 (Y): N 123.008 123.008 119.510 3.498 RESID 12 (Y): HA 4.395 4.395 5.081 -0.686 RESID 12 (Y): C 176.070 176.070 174.337 1.733 RESID 12 (Y): CA 58.510 58.510 56.431 2.079 RESID 12 (Y): CB 38.584 38.584 40.781 -2.197 RESID 12 (Y): H 8.274 8.274 8.224 0.050 RESID 13 (R): N 123.852 123.852 119.115 4.737 RESID 13 (R): HA 4.250 4.250 4.420 -0.170 RESID 13 (R): C 176.829 176.829 176.660 0.169 RESID 13 (R): CA 56.375 56.375 55.615 0.760 RESID 13 (R): CB 30.489 30.489 33.237 -2.748 RESID 13 (R): H 8.371 8.371 8.655 -0.284 RESID 14 (G): N 108.394 108.394 114.492 -6.098 RESID 14 (G): C 173.911 173.911 175.043 -1.132 RESID 14 (G): CA 45.167 45.167 46.449 -1.282 RESID 14 (G): H 7.646 7.646 8.798 -1.152 RESID 15 (R): N 121.238 121.238 124.529 -3.291 RESID 15 (R): HA 4.266 4.266 4.243 0.023 RESID 15 (R): C 177.053 177.053 176.763 0.290 RESID 15 (R): CA 56.286 56.286 53.808 2.478 RESID 15 (R): CB 30.578 30.578 28.073 2.506 RESID 15 (R): H 8.568 8.568 7.733 0.835 RESID 16 (G): N 110.085 110.085 108.367 1.718 RESID 16 (G): C 173.911 173.911 174.885 -0.974 RESID 16 (G): CA 45.523 45.523 45.382 0.141 RESID 16 (G): H 8.525 8.525 7.923 0.602 RESID 17 (V): N 119.300 119.300 115.512 3.788 RESID 17 (V): HA 4.049 4.049 3.998 0.051 RESID 17 (V): C 175.147 175.147 175.762 -0.615 RESID 17 (V): CA 61.890 61.890 63.330 -1.440 RESID 17 (V): CB 32.713 32.713 32.377 0.336 RESID 18 (A): N 128.131 128.131 129.826 -1.695 RESID 18 (A): HA 4.334 4.334 4.152 0.182 RESID 18 (A): C 177.082 177.082 176.840 0.242 RESID 18 (A): CA 52.016 52.016 51.766 0.250 RESID 18 (A): CB 19.014 19.014 19.456 -0.442 RESID 18 (A): H 8.367 8.367 8.301 0.066 RESID 19 (L): N 122.503 122.503 117.823 4.680 RESID 19 (L): HA 4.638 4.638 4.108 0.530 RESID 19 (L): C 177.058 177.058 176.370 0.688 RESID 19 (L): CA 54.596 54.596 55.725 -1.129 RESID 19 (L): CB 43.832 43.832 41.740 2.092 RESID 19 (L): H 8.160 8.160 7.607 0.553 RESID 20 (T): N 115.199 115.199 114.731 0.468 RESID 20 (T): HA 4.524 4.524 4.192 0.332 RESID 20 (T): C 177.950 177.950 175.170 2.780 RESID 20 (T): CA 61.001 61.001 62.402 -1.401 RESID 20 (T): CB 70.697 70.697 70.015 0.682 RESID 21 (D): N 121.413 121.413 121.614 -0.201 RESID 21 (D): HA 4.516 4.516 4.436 0.080 RESID 21 (D): C 178.378 178.378 177.760 0.618 RESID 21 (D): CA 57.798 57.798 57.648 0.150 RESID 21 (D): CB 39.918 39.918 41.255 -1.337 RESID 21 (D): H 8.962 8.962 9.015 -0.053 RESID 22 (D): N 117.981 117.981 119.650 -1.669 RESID 22 (D): HA 4.556 4.556 4.476 0.080 RESID 22 (D): C 178.869 178.869 178.389 0.480 RESID 22 (D): CA 57.709 57.709 58.055 -0.346 RESID 22 (D): CB 40.274 40.274 40.913 -0.639 RESID 22 (D): H 8.467 8.467 8.741 -0.274 RESID 23 (E): N 120.900 120.900 120.117 0.783 RESID 23 (E): HA 4.178 4.178 4.278 -0.100 RESID 23 (E): C 178.452 178.452 178.749 -0.297 RESID 23 (E): CA 59.667 59.667 59.237 0.430 RESID 23 (E): CB 30.688 30.688 29.258 1.430 RESID 23 (E): H 7.933 7.933 8.808 -0.875 RESID 24 (Y): N 119.764 119.764 120.199 -0.435 RESID 24 (Y): HA 4.323 4.323 3.941 0.382 RESID 24 (Y): C 177.589 177.589 177.702 -0.113 RESID 24 (Y): CA 62.498 62.498 62.045 0.453 RESID 24 (Y): CB 38.479 38.479 38.364 0.115 RESID 24 (Y): H 8.539 8.539 7.611 0.928 RESID 25 (D): N 119.296 119.296 117.957 1.339 RESID 25 (D): HA 4.476 4.476 4.514 -0.038 RESID 25 (D): C 179.078 179.078 178.866 0.212 RESID 25 (D): CA 57.532 57.532 57.542 -0.010 RESID 25 (D): CB 40.181 40.181 40.659 -0.478 RESID 25 (D): H 8.369 8.369 8.312 0.057 RESID 26 (E): N 121.770 121.770 119.233 2.537 RESID 26 (E): HA 4.205 4.205 4.295 -0.090 RESID 26 (E): C 177.514 177.514 178.758 -1.244 RESID 26 (E): CA 59.400 59.400 58.397 1.003 RESID 26 (E): CB 30.777 30.777 29.402 1.375 RESID 26 (E): H 8.356 8.356 8.601 -0.245 RESID 27 (W): N 122.248 122.248 122.127 0.121 RESID 27 (W): HA 4.178 4.178 4.195 -0.017 RESID 27 (W): C 177.873 177.873 177.292 0.581 RESID 27 (W): CA 59.885 59.885 60.646 -0.761 RESID 27 (W): CB 30.578 30.578 28.405 2.173 RESID 27 (W): H 8.314 8.314 8.073 0.241 RESID 28 (R): N 117.274 117.274 117.350 -0.076 RESID 28 (R): HA 3.070 3.070 3.094 -0.024 RESID 28 (R): C 179.775 179.775 178.521 1.254 RESID 28 (R): CA 58.421 58.421 59.467 -1.046 RESID 28 (R): CB 29.734 29.734 29.129 0.605 RESID 28 (R): H 7.974 7.974 7.296 0.678 RESID 29 (E): N 121.770 121.770 119.501 2.269 RESID 29 (E): HA 4.049 4.049 4.093 -0.044 RESID 29 (E): C 178.720 178.720 178.396 0.324 RESID 29 (E): CA 58.955 58.955 59.180 -0.225 RESID 29 (E): CB 29.511 29.511 29.799 -0.288 RESID 29 (E): H 8.591 8.591 7.631 0.960 RESID 30 (H): N 121.863 121.863 119.483 2.380 RESID 30 (H): HA 3.135 3.135 4.327 -1.192 RESID 30 (H): C 176.308 176.308 177.519 -1.211 RESID 30 (H): CA 60.253 60.253 59.356 0.897 RESID 30 (H): CB 27.869 27.869 30.120 -2.251 RESID 30 (H): H 8.723 8.723 8.620 0.103 RESID 31 (N): N 117.257 117.257 117.531 -0.274 RESID 31 (N): HA 4.056 4.056 4.030 0.026 RESID 31 (N): C 178.035 178.035 176.844 1.191 RESID 31 (N): CA 55.179 55.179 56.134 -0.955 RESID 31 (N): CB 36.823 36.823 38.122 -1.299 RESID 31 (N): H 7.405 7.405 8.227 -0.822 RESID 32 (A): N 120.650 120.650 121.134 -0.484 RESID 32 (A): HA 4.065 4.065 3.956 0.109 RESID 32 (A): C 180.463 180.463 180.130 0.333 RESID 32 (A): CA 54.685 54.685 54.922 -0.237 RESID 32 (A): CB 18.213 18.213 18.372 -0.159 RESID 32 (A): H 7.905 7.905 7.217 0.688 RESID 33 (S): N 112.890 112.890 114.894 -2.004 RESID 33 (S): HA 4.205 4.205 4.325 -0.120 RESID 33 (S): CA 61.074 61.074 60.719 0.355 RESID 33 (S): CB 63.834 63.834 63.752 0.083 RESID 33 (S): H 8.569 8.569 8.735 -0.166 RESID 34 (R): HA 4.161 4.161 4.175 -0.014 RESID 34 (R): C 174.641 174.641 175.824 -1.183 RESID 34 (R): CA 56.019 56.019 54.741 1.278 RESID 35 (K): N 117.509 117.509 116.146 1.363 RESID 35 (K): HA 3.888 3.888 3.954 -0.066 RESID 35 (K): C 175.501 175.501 176.177 -0.676 RESID 35 (K): CA 57.087 57.087 57.000 0.087 RESID 35 (K): CB 28.710 28.710 29.724 -1.014 RESID 35 (K): H 7.492 7.492 7.862 -0.370 RESID 36 (L): N 118.727 118.727 115.524 3.203 RESID 36 (L): HA 4.595 4.595 4.580 0.015 RESID 36 (L): C 175.281 175.281 175.866 -0.585 RESID 36 (L): CA 52.791 52.791 52.372 0.419 RESID 36 (L): CB 46.374 46.374 43.821 2.553 RESID 36 (L): H 8.165 8.165 7.179 0.986 RESID 37 (D): N 121.035 121.035 119.066 1.969 RESID 37 (D): HA 4.740 4.740 5.165 -0.425 RESID 37 (D): C 175.921 175.921 176.048 -0.127 RESID 37 (D): CA 52.791 52.791 53.047 -0.256 RESID 37 (D): CB 41.300 41.300 41.120 0.180 RESID 37 (D): H 8.403 8.403 8.127 0.276 RESID 38 (L): N 119.070 119.070 117.995 1.075 RESID 38 (L): HA 4.661 4.661 4.987 -0.326 RESID 38 (L): C 180.209 180.209 176.590 3.619 RESID 38 (L): CA 55.308 55.308 53.889 1.419 RESID 38 (L): CB 43.210 43.210 43.655 -0.445 RESID 38 (L): H 7.515 7.515 7.547 -0.032 RESID 39 (S): N 122.093 122.093 116.723 5.370 RESID 39 (S): HA 4.663 4.663 4.888 -0.225 RESID 39 (S): C 174.730 174.730 175.180 -0.450 RESID 39 (S): CA 57.343 57.343 57.892 -0.549 RESID 39 (S): CB 64.879 64.879 64.338 0.541 RESID 39 (S): H 9.706 9.706 8.389 1.317 RESID 40 (V): N 122.917 122.917 122.984 -0.067 RESID 40 (V): HA 2.668 2.668 2.120 0.548 RESID 40 (V): C 177.187 177.187 177.084 0.103 RESID 40 (V): CA 66.372 66.372 65.514 0.858 RESID 40 (V): CB 30.853 30.853 30.960 -0.107 RESID 41 (E): N 118.661 118.661 119.347 -0.686 RESID 41 (E): HA 3.815 3.815 3.752 0.063 RESID 41 (E): C 179.108 179.108 178.304 0.804 RESID 41 (E): CA 60.734 60.734 60.653 0.081 RESID 41 (E): CB 28.888 28.888 28.707 0.181 RESID 41 (E): H 8.725 8.725 8.627 0.098 RESID 42 (D): N 120.291 120.291 118.990 1.301 RESID 42 (D): HA 4.424 4.424 4.303 0.121 RESID 42 (D): C 179.703 179.703 178.214 1.489 RESID 42 (D): CA 57.443 57.443 57.853 -0.410 RESID 42 (D): CB 40.007 40.007 40.140 -0.133 RESID 42 (D): H 7.979 7.979 8.274 -0.295 RESID 43 (F): N 123.091 123.091 120.914 2.177 RESID 43 (F): HA 4.010 4.010 3.997 0.013 RESID 43 (F): C 175.459 175.459 176.542 -1.083 RESID 43 (F): CA 61.148 61.148 61.271 -0.123 RESID 43 (F): CB 39.733 39.733 39.163 0.570 RESID 43 (F): H 8.656 8.656 7.535 1.121 RESID 44 (L): N 119.965 119.965 118.524 1.441 RESID 44 (L): HA 3.430 3.430 3.670 -0.240 RESID 44 (L): C 180.537 180.537 178.957 1.580 RESID 44 (L): CA 57.716 57.716 57.861 -0.145 RESID 44 (L): CB 41.225 41.225 40.723 0.502 RESID 44 (L): H 8.702 8.702 8.714 -0.012 RESID 45 (M): N 118.100 118.100 118.119 -0.019 RESID 45 (M): HA 4.117 4.117 4.042 0.075 RESID 45 (M): C 178.274 178.274 178.789 -0.515 RESID 45 (M): CA 58.421 58.421 59.137 -0.716 RESID 45 (M): CB 32.268 32.268 32.786 -0.518 RESID 45 (M): H 7.829 7.829 7.815 0.014 RESID 46 (L): N 123.359 123.359 119.281 4.078 RESID 46 (L): HA 3.842 3.842 3.642 0.200 RESID 46 (L): C 176.531 176.531 178.686 -2.155 RESID 46 (L): CA 57.618 57.618 57.773 -0.155 RESID 46 (L): CB 41.793 41.793 40.445 1.348 RESID 46 (L): H 7.659 7.659 8.117 -0.458 RESID 47 (R): N 118.271 118.271 116.229 2.042 RESID 47 (R): HA 2.751 2.751 3.809 -1.058 RESID 47 (R): C 178.363 178.363 178.137 0.226 RESID 47 (R): CA 58.004 58.004 58.693 -0.688 RESID 47 (R): CB 30.107 30.107 28.908 1.199 RESID 47 (R): H 7.955 7.955 7.732 0.223 RESID 48 (H): N 117.915 117.915 120.398 -2.483 RESID 48 (H): HA 4.225 4.225 4.039 0.186 RESID 48 (H): C 177.097 177.097 177.528 -0.431 RESID 48 (H): CA 59.311 59.311 59.305 0.006 RESID 48 (H): CB 30.578 30.578 29.888 0.690 RESID 48 (H): H 7.609 7.609 8.023 -0.414 RESID 49 (R): N 116.831 116.831 118.176 -1.345 RESID 49 (R): HA 3.978 3.978 3.917 0.061 RESID 49 (R): C 179.242 179.242 178.817 0.425 RESID 49 (R): CA 59.059 59.059 59.505 -0.446 RESID 49 (R): CB 28.690 28.690 29.998 -1.308 RESID 49 (R): H 7.980 7.980 8.619 -0.639 RESID 50 (A): N 122.916 122.916 122.722 0.194 RESID 50 (A): HA 3.980 3.980 4.149 -0.169 RESID 50 (A): C 181.207 181.207 179.352 1.855 RESID 50 (A): CA 55.041 55.041 54.787 0.254 RESID 50 (A): CB 19.192 19.192 18.466 0.726 RESID 50 (A): H 8.734 8.734 7.733 1.001 RESID 51 (A): N 122.005 122.005 120.708 1.297 RESID 51 (A): HA 4.113 4.113 4.095 0.018 RESID 51 (A): C 179.033 179.033 179.502 -0.469 RESID 51 (A): CA 54.582 54.582 54.656 -0.074 RESID 51 (A): CB 18.019 18.019 18.982 -0.963 RESID 51 (A): H 7.861 7.861 8.068 -0.207 RESID 52 (L): N 117.205 117.205 117.229 -0.024 RESID 52 (L): HA 4.258 4.258 4.309 -0.051 RESID 52 (L): C 177.842 177.842 178.159 -0.317 RESID 52 (L): CA 54.623 54.623 56.384 -1.761 RESID 52 (L): CB 41.609 41.609 42.590 -0.980 RESID 52 (L): H 7.277 7.277 8.753 -1.476 RESID 53 (G): N 105.824 105.824 103.456 2.368 RESID 53 (G): C 174.745 174.745 172.995 1.750 RESID 53 (G): CA 45.523 45.523 44.923 0.600 RESID 53 (G): H 7.616 7.616 7.733 -0.117 RESID 54 (A): N 122.086 122.086 123.648 -1.562 RESID 54 (A): HA 4.227 4.227 4.753 -0.526 RESID 54 (A): C 178.035 178.035 175.533 2.502 RESID 54 (A): CA 53.440 53.440 50.944 2.496 RESID 54 (A): CB 19.725 19.725 21.429 -1.704 RESID 54 (A): H 7.637 7.637 8.077 -0.440 RESID 55 (D): N 118.303 118.303 120.457 -2.154 RESID 55 (D): HA 4.746 4.746 4.659 0.087 RESID 55 (D): C 176.129 176.129 174.599 1.530 RESID 55 (D): CA 52.995 52.995 52.762 0.233 RESID 55 (D): CB 41.342 41.342 41.666 -0.324 RESID 55 (D): H 8.540 8.540 8.371 0.169 RESID 56 (D): N 116.381 116.381 121.401 -5.020 RESID 56 (D): HA 4.613 4.613 4.498 0.115 RESID 56 (D): C 175.638 175.638 177.793 -2.155 RESID 56 (D): CA 53.529 53.529 54.591 -1.062 RESID 56 (D): CB 42.053 42.053 42.118 -0.065 RESID 56 (D): H 7.469 7.469 8.056 -0.587 RESID 57 (N): N 118.913 118.913 125.001 -6.088 RESID 57 (N): HA 4.331 4.331 4.360 -0.029 RESID 57 (N): C 176.963 176.963 176.799 0.164 RESID 57 (N): CA 57.354 57.354 56.197 1.157 RESID 57 (N): CB 39.296 39.296 38.040 1.256 RESID 57 (N): H 9.033 9.033 8.834 0.199 RESID 58 (D): N 117.610 117.610 121.782 -4.172 RESID 58 (D): HA 4.485 4.485 4.447 0.038 RESID 58 (D): C 178.944 178.944 178.193 0.751 RESID 58 (D): CA 57.621 57.621 57.656 -0.035 RESID 58 (D): CB 40.007 40.007 40.603 -0.596 RESID 58 (D): H 8.519 8.519 8.434 0.085 RESID 59 (A): N 126.800 126.800 122.010 4.790 RESID 59 (A): HA 3.978 3.978 4.098 -0.120 RESID 59 (A): C 178.974 178.974 179.353 -0.379 RESID 59 (A): CA 55.752 55.752 55.206 0.546 RESID 59 (A): CB 19.103 19.103 18.463 0.640 RESID 59 (A): H 8.067 8.067 8.097 -0.030 RESID 60 (V): N 119.673 119.673 116.763 2.910 RESID 60 (V): HA 3.589 3.589 3.804 -0.215 RESID 60 (V): C 179.934 179.934 177.435 2.499 RESID 60 (V): CA 66.745 66.745 65.768 0.977 RESID 60 (V): CB 32.121 32.121 31.235 0.886 RESID 61 (K): N 119.673 119.673 120.773 -1.100 RESID 61 (K): HA 4.202 4.202 4.366 -0.164 RESID 61 (K): C 180.135 180.135 179.389 0.746 RESID 61 (K): CA 59.437 59.437 58.942 0.495 RESID 61 (K): CB 32.357 32.357 32.181 0.176 RESID 61 (K): H 8.383 8.383 8.341 0.042 RESID 62 (F): N 122.324 122.324 122.732 -0.408 RESID 62 (F): HA 4.334 4.334 4.338 -0.004 RESID 62 (F): C 177.038 177.038 176.896 0.142 RESID 62 (F): CA 62.691 62.691 61.282 1.409 RESID 62 (F): CB 39.207 39.207 39.454 -0.247 RESID 62 (F): H 8.510 8.510 8.130 0.380 RESID 63 (R): N 119.741 119.741 120.403 -0.662 RESID 63 (R): HA 4.074 4.074 3.923 0.151 RESID 63 (R): C 178.586 178.586 178.341 0.245 RESID 63 (R): CA 61.179 61.179 59.576 1.603 RESID 63 (R): CB 30.756 30.756 29.871 0.885 RESID 63 (R): H 8.724 8.724 8.899 -0.175 RESID 64 (S): N 113.962 113.962 115.065 -1.103 RESID 64 (S): HA 4.324 4.324 4.199 0.125 RESID 64 (S): C 177.297 177.297 176.468 0.829 RESID 64 (S): CA 61.550 61.550 61.952 -0.402 RESID 64 (S): CB 62.316 62.316 62.603 -0.287 RESID 64 (S): H 8.224 8.224 8.698 -0.474 RESID 65 (W): N 123.490 123.490 123.628 -0.138 RESID 65 (W): HA 4.153 4.153 4.464 -0.311 RESID 65 (W): C 178.318 178.318 178.574 -0.256 RESID 65 (W): CA 61.712 61.712 60.078 1.634 RESID 65 (W): CB 27.287 27.287 29.769 -2.482 RESID 65 (W): H 8.054 8.054 7.703 0.351 RESID 66 (W): N 122.351 122.351 120.798 1.553 RESID 66 (W): HA 3.088 3.088 3.248 -0.160 RESID 66 (W): C 178.959 178.959 176.606 2.353 RESID 66 (W): CA 60.253 60.253 58.793 1.460 RESID 66 (W): CB 29.510 29.510 29.672 -0.162 RESID 66 (W): H 9.333 9.333 8.807 0.526 RESID 67 (N): N 115.529 115.529 115.442 0.087 RESID 67 (N): HA 4.376 4.376 4.591 -0.215 RESID 67 (N): C 176.591 176.591 175.385 1.206 RESID 67 (N): CA 55.308 55.308 55.066 0.242 RESID 67 (N): CB 38.495 38.495 38.672 -0.177 RESID 67 (N): H 8.586 8.586 8.402 0.184 RESID 68 (S): N 114.677 114.677 113.431 1.246 RESID 68 (S): HA 4.332 4.332 4.415 -0.083 RESID 68 (S): C 174.581 174.581 174.393 0.188 RESID 68 (S): CA 59.578 59.578 59.834 -0.256 RESID 68 (S): CB 63.670 63.670 63.878 -0.208 RESID 68 (S): H 7.600 7.600 7.419 0.181 RESID 69 (R): N 121.618 121.618 118.802 2.816 RESID 69 (R): HA 3.879 3.879 4.394 -0.515 RESID 69 (R): C 176.963 176.963 176.885 0.078 RESID 69 (R): CA 57.087 57.087 57.372 -0.285 RESID 69 (R): CB 29.955 29.955 30.753 -0.798 RESID 69 (R): H 6.992 6.992 7.113 -0.121 RESID 70 (T): N 114.140 114.140 113.824 0.316 RESID 70 (T): HA 4.030 4.030 4.048 -0.018 RESID 70 (T): C 174.506 174.506 174.060 0.446 RESID 70 (T): CA 62.513 62.513 62.052 0.461 RESID 70 (T): CB 69.378 69.378 69.454 -0.076 RESID 71 (K): N 123.490 123.490 116.553 6.937 RESID 71 (K): HA 4.187 4.187 3.857 0.330 RESID 71 (K): C 176.531 176.531 175.693 0.838 RESID 71 (K): CA 56.286 56.286 56.880 -0.594 RESID 71 (K): CB 32.624 32.624 30.586 2.038 RESID 71 (K): H 8.051 8.051 7.810 0.241 RESID 72 (M): N 121.388 121.388 113.432 7.956 RESID 72 (M): HA 4.376 4.376 4.511 -0.135 RESID 72 (M): C 176.115 176.115 175.319 0.796 RESID 72 (M): CA 55.397 55.397 57.267 -1.870 RESID 72 (M): CB 32.446 32.446 32.142 0.304 RESID 72 (M): H 8.305 8.305 7.303 1.002 RESID 73 (A): N 124.890 124.890 120.967 3.923 RESID 73 (A): HA 4.229 4.229 4.964 -0.735 RESID 73 (A): C 177.499 177.499 177.796 -0.297 RESID 73 (A): CA 52.639 52.639 51.352 1.287 RESID 73 (A): CB 19.103 19.103 19.769 -0.666 RESID 73 (A): H 8.272 8.272 8.536 -0.264 RESID 74 (N): N 117.940 117.940 119.673 -1.733 RESID 74 (N): HA 4.630 4.630 4.396 0.234 RESID 74 (N): C 174.893 174.893 174.731 0.162 RESID 74 (N): CA 53.084 53.084 56.506 -3.422 RESID 74 (N): CB 39.118 39.118 37.752 1.366 RESID 74 (N): H 8.408 8.408 9.099 -0.691 RESID 75 (D): N 120.439 120.439 117.435 3.004 RESID 75 (D): HA 4.542 4.542 4.711 -0.169 RESID 75 (D): C 175.861 175.861 175.021 0.840 RESID 75 (D): CA 54.240 54.240 53.169 1.071 RESID 75 (D): CB 41.075 41.075 41.053 0.022 RESID 75 (D): H 8.298 8.298 7.869 0.429 N HA C CA CB H RESID 12 (Y): 3.498 -0.686 1.733 2.079 -2.197 0.050 RESID 13 (R): 4.737 -0.170 0.169 0.760 -2.748 -0.284 RESID 14 (G): -6.098 ----- -1.132 -1.282 ----- -1.152 RESID 15 (R): -3.291 0.023 0.290 2.478 2.506 0.835 RESID 16 (G): 1.718 ----- -0.974 0.141 ----- 0.602 RESID 17 (V): 3.788 0.051 -0.615 -1.440 0.336 ----- RESID 18 (A): -1.695 0.182 0.242 0.250 -0.442 0.066 RESID 19 (L): 4.680 0.530 0.688 -1.129 2.092 0.553 RESID 20 (T): 0.468 0.332 2.780 -1.401 0.682 ----- RESID 21 (D): -0.201 0.080 0.618 0.150 -1.337 -0.053 RESID 22 (D): -1.669 0.080 0.480 -0.346 -0.639 -0.274 RESID 23 (E): 0.783 -0.100 -0.297 0.430 1.430 -0.875 RESID 24 (Y): -0.435 0.382 -0.113 0.453 0.115 0.928 RESID 25 (D): 1.339 -0.038 0.212 -0.010 -0.478 0.057 RESID 26 (E): 2.537 -0.090 -1.244 1.003 1.375 -0.245 RESID 27 (W): 0.121 -0.017 0.581 -0.761 2.173 0.241 RESID 28 (R): -0.076 -0.024 1.254 -1.046 0.605 0.678 RESID 29 (E): 2.269 -0.044 0.324 -0.225 -0.288 0.960 RESID 30 (H): 2.380 -1.192 -1.211 0.897 -2.251 0.103 RESID 31 (N): -0.274 0.026 1.191 -0.955 -1.299 -0.822 RESID 32 (A): -0.484 0.109 0.333 -0.237 -0.159 0.688 RESID 33 (S): -2.004 -0.120 ----- 0.355 0.083 -0.166 RESID 34 (R): ----- -0.014 -1.183 1.278 ----- ----- RESID 35 (K): 1.363 -0.066 -0.676 0.087 -1.014 -0.370 RESID 36 (L): 3.203 0.015 -0.585 0.419 2.553 0.986 RESID 37 (D): 1.969 -0.425 -0.127 -0.256 0.180 0.276 RESID 38 (L): 1.075 -0.326 3.619 1.419 -0.445 -0.032 RESID 39 (S): 5.370 -0.225 -0.450 -0.549 0.541 1.317 RESID 40 (V): -0.067 0.548 0.103 0.858 -0.107 ----- RESID 41 (E): -0.686 0.063 0.804 0.081 0.181 0.098 RESID 42 (D): 1.301 0.121 1.489 -0.410 -0.133 -0.295 RESID 43 (F): 2.177 0.013 -1.083 -0.123 0.570 1.121 RESID 44 (L): 1.441 -0.240 1.580 -0.145 0.502 -0.012 RESID 45 (M): -0.019 0.075 -0.515 -0.716 -0.518 0.014 RESID 46 (L): 4.078 0.200 -2.155 -0.155 1.348 -0.458 RESID 47 (R): 2.042 -1.058 0.226 -0.688 1.199 0.223 RESID 48 (H): -2.483 0.186 -0.431 0.006 0.690 -0.414 RESID 49 (R): -1.345 0.061 0.425 -0.446 -1.308 -0.639 RESID 50 (A): 0.194 -0.169 1.855 0.254 0.726 1.001 RESID 51 (A): 1.297 0.018 -0.469 -0.074 -0.963 -0.207 RESID 52 (L): -0.024 -0.051 -0.317 -1.761 -0.980 -1.476 RESID 53 (G): 2.368 ----- 1.750 0.600 ----- -0.117 RESID 54 (A): -1.562 -0.526 2.502 2.496 -1.704 -0.440 RESID 55 (D): -2.154 0.087 1.530 0.233 -0.324 0.169 RESID 56 (D): -5.020 0.115 -2.155 -1.062 -0.065 -0.587 RESID 57 (N): -6.088 -0.029 0.164 1.157 1.256 0.199 RESID 58 (D): -4.172 0.038 0.751 -0.035 -0.596 0.085 RESID 59 (A): 4.790 -0.120 -0.379 0.546 0.640 -0.030 RESID 60 (V): 2.910 -0.215 2.499 0.977 0.886 ----- RESID 61 (K): -1.100 -0.164 0.746 0.495 0.176 0.042 RESID 62 (F): -0.408 -0.004 0.142 1.409 -0.247 0.380 RESID 63 (R): -0.662 0.151 0.245 1.603 0.885 -0.175 RESID 64 (S): -1.103 0.125 0.829 -0.402 -0.287 -0.474 RESID 65 (W): -0.138 -0.311 -0.256 1.634 -2.482 0.351 RESID 66 (W): 1.553 -0.160 2.353 1.460 -0.162 0.526 RESID 67 (N): 0.087 -0.215 1.206 0.242 -0.177 0.184 RESID 68 (S): 1.246 -0.083 0.188 -0.256 -0.208 0.181 RESID 69 (R): 2.816 -0.515 0.078 -0.285 -0.798 -0.121 RESID 70 (T): 0.316 -0.018 0.446 0.461 -0.076 ----- RESID 71 (K): 6.937 0.330 0.838 -0.594 2.038 0.241 RESID 72 (M): 7.956 -0.135 0.796 -1.870 0.304 1.002 RESID 73 (A): 3.923 -0.735 -0.297 1.287 -0.666 -0.264 RESID 74 (N): -1.733 0.234 0.162 -3.422 1.366 -0.691 RESID 75 (D): 3.004 -0.169 0.840 1.071 0.022 0.429 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 64 Average Difference: -0.718 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 68 Average Difference: 0.046 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 64 Average Difference: -0.381 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 65 Average Difference: -0.137 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 61 Average Difference: -0.012 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 58 Average Difference: -0.068 +/- 0.571 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 120.196 -5.791 RESID 11 (T): HA 4.246 4.246 3.781 0.465 RESID 11 (T): C 174.586 174.586 174.418 0.168 RESID 11 (T): CA 62.246 62.246 61.913 0.333 RESID 11 (T): CB 69.310 69.310 67.156 2.154 RESID 12 (Y): N 123.008 123.008 119.979 3.029 RESID 12 (Y): HA 4.395 4.395 4.159 0.236 RESID 12 (Y): C 176.070 176.070 174.312 1.758 RESID 12 (Y): CA 58.510 58.510 59.697 -1.188 RESID 12 (Y): CB 38.584 38.584 37.298 1.286 RESID 12 (Y): H 8.274 8.274 7.954 0.320 RESID 13 (R): N 123.852 123.852 120.459 3.393 RESID 13 (R): HA 4.250 4.250 4.374 -0.124 RESID 13 (R): C 176.829 176.829 176.227 0.602 RESID 13 (R): CA 56.375 56.375 55.659 0.716 RESID 13 (R): CB 30.489 30.489 31.742 -1.253 RESID 13 (R): H 8.371 8.371 8.401 -0.030 RESID 14 (G): N 108.394 108.394 114.565 -6.171 RESID 14 (G): C 173.911 173.911 175.387 -1.476 RESID 14 (G): CA 45.167 45.167 46.386 -1.219 RESID 14 (G): H 7.646 7.646 8.915 -1.269 RESID 15 (R): N 121.238 121.238 124.009 -2.771 RESID 15 (R): HA 4.266 4.266 4.220 0.046 RESID 15 (R): C 177.053 177.053 176.669 0.384 RESID 15 (R): CA 56.286 56.286 53.955 2.331 RESID 15 (R): CB 30.578 30.578 27.954 2.624 RESID 15 (R): H 8.568 8.568 7.520 1.048 RESID 16 (G): N 110.085 110.085 108.504 1.581 RESID 16 (G): C 173.911 173.911 174.964 -1.053 RESID 16 (G): CA 45.523 45.523 45.269 0.254 RESID 16 (G): H 8.525 8.525 7.952 0.573 RESID 17 (V): N 119.300 119.300 114.167 5.133 RESID 17 (V): HA 4.049 4.049 4.000 0.049 RESID 17 (V): C 175.147 175.147 175.587 -0.440 RESID 17 (V): CA 61.890 61.890 62.497 -0.607 RESID 17 (V): CB 32.713 32.713 32.140 0.573 RESID 18 (A): N 128.131 128.131 129.151 -1.020 RESID 18 (A): HA 4.334 4.334 4.104 0.230 RESID 18 (A): C 177.082 177.082 176.767 0.315 RESID 18 (A): CA 52.016 52.016 51.302 0.714 RESID 18 (A): CB 19.014 19.014 19.140 -0.126 RESID 18 (A): H 8.367 8.367 8.353 0.014 RESID 19 (L): N 122.503 122.503 117.041 5.462 RESID 19 (L): HA 4.638 4.638 4.177 0.461 RESID 19 (L): C 177.058 177.058 176.245 0.813 RESID 19 (L): CA 54.596 54.596 55.312 -0.716 RESID 19 (L): CB 43.832 43.832 41.454 2.378 RESID 19 (L): H 8.160 8.160 7.749 0.411 RESID 20 (T): N 115.199 115.199 114.329 0.870 RESID 20 (T): HA 4.524 4.524 4.269 0.255 RESID 20 (T): C 177.950 177.950 175.081 2.869 RESID 20 (T): CA 61.001 61.001 62.556 -1.555 RESID 20 (T): CB 70.697 70.697 69.853 0.844 RESID 21 (D): N 121.413 121.413 120.071 1.342 RESID 21 (D): HA 4.516 4.516 4.428 0.088 RESID 21 (D): C 178.378 178.378 177.968 0.410 RESID 21 (D): CA 57.798 57.798 57.911 -0.113 RESID 21 (D): CB 39.918 39.918 41.339 -1.421 RESID 21 (D): H 8.962 8.962 8.769 0.193 RESID 22 (D): N 117.981 117.981 119.982 -2.001 RESID 22 (D): HA 4.556 4.556 4.501 0.055 RESID 22 (D): C 178.869 178.869 178.333 0.536 RESID 22 (D): CA 57.709 57.709 57.533 0.176 RESID 22 (D): CB 40.274 40.274 41.066 -0.793 RESID 22 (D): H 8.467 8.467 8.686 -0.219 RESID 23 (E): N 120.900 120.900 120.291 0.609 RESID 23 (E): HA 4.178 4.178 4.232 -0.054 RESID 23 (E): C 178.452 178.452 178.489 -0.037 RESID 23 (E): CA 59.667 59.667 60.184 -0.517 RESID 23 (E): CB 30.688 30.688 29.755 0.933 RESID 23 (E): H 7.933 7.933 8.706 -0.773 RESID 24 (Y): N 119.764 119.764 119.517 0.247 RESID 24 (Y): HA 4.323 4.323 3.900 0.423 RESID 24 (Y): C 177.589 177.589 177.609 -0.020 RESID 24 (Y): CA 62.498 62.498 61.815 0.683 RESID 24 (Y): CB 38.479 38.479 38.566 -0.087 RESID 24 (Y): H 8.539 8.539 7.570 0.969 RESID 25 (D): N 119.296 119.296 118.558 0.738 RESID 25 (D): HA 4.476 4.476 4.425 0.051 RESID 25 (D): C 179.078 179.078 179.010 0.068 RESID 25 (D): CA 57.532 57.532 58.099 -0.567 RESID 25 (D): CB 40.181 40.181 40.599 -0.418 RESID 25 (D): H 8.369 8.369 7.957 0.412 RESID 26 (E): N 121.770 121.770 119.274 2.496 RESID 26 (E): HA 4.205 4.205 4.381 -0.176 RESID 26 (E): C 177.514 177.514 178.567 -1.053 RESID 26 (E): CA 59.400 59.400 58.281 1.119 RESID 26 (E): CB 30.777 30.777 29.470 1.307 RESID 26 (E): H 8.356 8.356 8.594 -0.238 RESID 27 (W): N 122.248 122.248 122.788 -0.540 RESID 27 (W): HA 4.178 4.178 4.368 -0.190 RESID 27 (W): C 177.873 177.873 177.583 0.290 RESID 27 (W): CA 59.885 59.885 60.888 -1.003 RESID 27 (W): CB 30.578 30.578 28.386 2.192 RESID 27 (W): H 8.314 8.314 8.166 0.148 RESID 28 (R): N 117.274 117.274 117.853 -0.579 RESID 28 (R): HA 3.070 3.070 3.064 0.006 RESID 28 (R): C 179.775 179.775 178.493 1.282 RESID 28 (R): CA 58.421 58.421 59.706 -1.285 RESID 28 (R): CB 29.734 29.734 29.419 0.315 RESID 28 (R): H 7.974 7.974 7.377 0.597 RESID 29 (E): N 121.770 121.770 119.549 2.221 RESID 29 (E): HA 4.049 4.049 4.082 -0.033 RESID 29 (E): C 178.720 178.720 178.334 0.386 RESID 29 (E): CA 58.955 58.955 59.117 -0.162 RESID 29 (E): CB 29.511 29.511 29.777 -0.267 RESID 29 (E): H 8.591 8.591 7.681 0.910 RESID 30 (H): N 121.863 121.863 119.782 2.081 RESID 30 (H): HA 3.135 3.135 4.347 -1.212 RESID 30 (H): C 176.308 176.308 177.659 -1.351 RESID 30 (H): CA 60.253 60.253 59.401 0.852 RESID 30 (H): CB 27.869 27.869 30.078 -2.209 RESID 30 (H): H 8.723 8.723 8.673 0.050 RESID 31 (N): N 117.257 117.257 117.266 -0.009 RESID 31 (N): HA 4.056 4.056 4.061 -0.005 RESID 31 (N): C 178.035 178.035 177.045 0.990 RESID 31 (N): CA 55.179 55.179 56.297 -1.118 RESID 31 (N): CB 36.823 36.823 38.141 -1.318 RESID 31 (N): H 7.405 7.405 8.098 -0.693 RESID 32 (A): N 120.650 120.650 122.227 -1.577 RESID 32 (A): HA 4.065 4.065 3.994 0.071 RESID 32 (A): C 180.463 180.463 180.294 0.169 RESID 32 (A): CA 54.685 54.685 54.839 -0.154 RESID 32 (A): CB 18.213 18.213 18.414 -0.201 RESID 32 (A): H 7.905 7.905 7.299 0.606 RESID 33 (S): N 112.890 112.890 114.737 -1.847 RESID 33 (S): HA 4.205 4.205 4.314 -0.109 RESID 33 (S): CA 61.074 61.074 60.879 0.195 RESID 33 (S): CB 63.834 63.834 63.731 0.103 RESID 33 (S): H 8.569 8.569 8.709 -0.140 RESID 34 (R): HA 4.161 4.161 4.166 -0.005 RESID 34 (R): C 174.641 174.641 175.817 -1.176 RESID 34 (R): CA 56.019 56.019 54.561 1.458 RESID 35 (K): N 117.509 117.509 115.704 1.805 RESID 35 (K): HA 3.888 3.888 4.011 -0.123 RESID 35 (K): C 175.501 175.501 175.935 -0.434 RESID 35 (K): CA 57.087 57.087 57.013 0.074 RESID 35 (K): CB 28.710 28.710 29.488 -0.778 RESID 35 (K): H 7.492 7.492 7.824 -0.332 RESID 36 (L): N 118.727 118.727 116.178 2.549 RESID 36 (L): HA 4.595 4.595 4.586 0.009 RESID 36 (L): C 175.281 175.281 175.861 -0.580 RESID 36 (L): CA 52.791 52.791 52.681 0.110 RESID 36 (L): CB 46.374 46.374 43.300 3.074 RESID 36 (L): H 8.165 8.165 7.141 1.024 RESID 37 (D): N 121.035 121.035 118.976 2.059 RESID 37 (D): HA 4.740 4.740 4.872 -0.132 RESID 37 (D): C 175.921 175.921 176.128 -0.207 RESID 37 (D): CA 52.791 52.791 52.822 -0.031 RESID 37 (D): CB 41.300 41.300 41.049 0.251 RESID 37 (D): H 8.403 8.403 8.158 0.245 RESID 38 (L): N 119.070 119.070 117.623 1.447 RESID 38 (L): HA 4.661 4.661 4.688 -0.027 RESID 38 (L): C 180.209 180.209 176.217 3.992 RESID 38 (L): CA 55.308 55.308 54.717 0.591 RESID 38 (L): CB 43.210 43.210 43.273 -0.063 RESID 38 (L): H 7.515 7.515 7.335 0.180 RESID 39 (S): N 122.093 122.093 117.193 4.900 RESID 39 (S): HA 4.663 4.663 4.934 -0.271 RESID 39 (S): C 174.730 174.730 175.203 -0.473 RESID 39 (S): CA 57.343 57.343 57.557 -0.214 RESID 39 (S): CB 64.879 64.879 64.124 0.755 RESID 39 (S): H 9.706 9.706 8.795 0.911 RESID 40 (V): N 122.917 122.917 123.225 -0.308 RESID 40 (V): HA 2.668 2.668 2.149 0.519 RESID 40 (V): C 177.187 177.187 177.106 0.081 RESID 40 (V): CA 66.372 66.372 65.655 0.717 RESID 40 (V): CB 30.853 30.853 30.933 -0.080 RESID 41 (E): N 118.661 118.661 119.095 -0.434 RESID 41 (E): HA 3.815 3.815 3.728 0.087 RESID 41 (E): C 179.108 179.108 178.104 1.004 RESID 41 (E): CA 60.734 60.734 60.509 0.225 RESID 41 (E): CB 28.888 28.888 28.547 0.341 RESID 41 (E): H 8.725 8.725 8.637 0.088 RESID 42 (D): N 120.291 120.291 118.651 1.640 RESID 42 (D): HA 4.424 4.424 4.325 0.099 RESID 42 (D): C 179.703 179.703 178.324 1.379 RESID 42 (D): CA 57.443 57.443 57.326 0.117 RESID 42 (D): CB 40.007 40.007 40.146 -0.139 RESID 42 (D): H 7.979 7.979 8.298 -0.319 RESID 43 (F): N 123.091 123.091 121.462 1.629 RESID 43 (F): HA 4.010 4.010 4.049 -0.039 RESID 43 (F): C 175.459 175.459 176.700 -1.241 RESID 43 (F): CA 61.148 61.148 61.129 0.019 RESID 43 (F): CB 39.733 39.733 39.138 0.595 RESID 43 (F): H 8.656 8.656 7.621 1.035 RESID 44 (L): N 119.965 119.965 118.544 1.421 RESID 44 (L): HA 3.430 3.430 3.818 -0.388 RESID 44 (L): C 180.537 180.537 179.073 1.464 RESID 44 (L): CA 57.716 57.716 57.826 -0.110 RESID 44 (L): CB 41.225 41.225 40.741 0.484 RESID 44 (L): H 8.702 8.702 8.809 -0.107 RESID 45 (M): N 118.100 118.100 118.537 -0.437 RESID 45 (M): HA 4.117 4.117 4.020 0.097 RESID 45 (M): C 178.274 178.274 178.706 -0.432 RESID 45 (M): CA 58.421 58.421 59.206 -0.785 RESID 45 (M): CB 32.268 32.268 32.896 -0.628 RESID 45 (M): H 7.829 7.829 7.945 -0.116 RESID 46 (L): N 123.359 123.359 119.609 3.750 RESID 46 (L): HA 3.842 3.842 3.653 0.189 RESID 46 (L): C 176.531 176.531 178.733 -2.202 RESID 46 (L): CA 57.618 57.618 57.738 -0.120 RESID 46 (L): CB 41.793 41.793 40.509 1.284 RESID 46 (L): H 7.659 7.659 8.038 -0.379 RESID 47 (R): N 118.271 118.271 117.691 0.580 RESID 47 (R): HA 2.751 2.751 3.620 -0.869 RESID 47 (R): C 178.363 178.363 177.873 0.490 RESID 47 (R): CA 58.004 58.004 59.420 -1.416 RESID 47 (R): CB 30.107 30.107 29.802 0.305 RESID 47 (R): H 7.955 7.955 7.741 0.214 RESID 48 (H): N 117.915 117.915 118.976 -1.061 RESID 48 (H): HA 4.225 4.225 4.045 0.180 RESID 48 (H): C 177.097 177.097 177.704 -0.607 RESID 48 (H): CA 59.311 59.311 59.405 -0.094 RESID 48 (H): CB 30.578 30.578 29.806 0.772 RESID 48 (H): H 7.609 7.609 8.138 -0.529 RESID 49 (R): N 116.831 116.831 117.864 -1.033 RESID 49 (R): HA 3.978 3.978 3.943 0.035 RESID 49 (R): C 179.242 179.242 178.765 0.477 RESID 49 (R): CA 59.059 59.059 59.391 -0.332 RESID 49 (R): CB 28.690 28.690 30.005 -1.315 RESID 49 (R): H 7.980 7.980 8.625 -0.645 RESID 50 (A): N 122.916 122.916 122.731 0.185 RESID 50 (A): HA 3.980 3.980 4.163 -0.183 RESID 50 (A): C 181.207 181.207 179.318 1.889 RESID 50 (A): CA 55.041 55.041 54.684 0.357 RESID 50 (A): CB 19.192 19.192 18.477 0.715 RESID 50 (A): H 8.734 8.734 7.622 1.112 RESID 51 (A): N 122.005 122.005 120.814 1.191 RESID 51 (A): HA 4.113 4.113 4.088 0.025 RESID 51 (A): C 179.033 179.033 179.369 -0.336 RESID 51 (A): CA 54.582 54.582 54.583 -0.001 RESID 51 (A): CB 18.019 18.019 19.039 -1.020 RESID 51 (A): H 7.861 7.861 8.062 -0.201 RESID 52 (L): N 117.205 117.205 116.906 0.299 RESID 52 (L): HA 4.258 4.258 4.186 0.072 RESID 52 (L): C 177.842 177.842 178.408 -0.566 RESID 52 (L): CA 54.623 54.623 56.233 -1.610 RESID 52 (L): CB 41.609 41.609 42.515 -0.906 RESID 52 (L): H 7.277 7.277 8.521 -1.244 RESID 53 (G): N 105.824 105.824 103.061 2.763 RESID 53 (G): C 174.745 174.745 173.104 1.641 RESID 53 (G): CA 45.523 45.523 44.828 0.695 RESID 53 (G): H 7.616 7.616 7.726 -0.110 RESID 54 (A): N 122.086 122.086 122.911 -0.825 RESID 54 (A): HA 4.227 4.227 4.674 -0.447 RESID 54 (A): C 178.035 178.035 175.645 2.390 RESID 54 (A): CA 53.440 53.440 50.993 2.446 RESID 54 (A): CB 19.725 19.725 21.196 -1.471 RESID 54 (A): H 7.637 7.637 7.960 -0.323 RESID 55 (D): N 118.303 118.303 120.859 -2.556 RESID 55 (D): HA 4.746 4.746 4.772 -0.026 RESID 55 (D): C 176.129 176.129 175.069 1.060 RESID 55 (D): CA 52.995 52.995 53.473 -0.478 RESID 55 (D): CB 41.342 41.342 42.399 -1.057 RESID 55 (D): H 8.540 8.540 8.451 0.089 RESID 56 (D): N 116.381 116.381 121.544 -5.163 RESID 56 (D): HA 4.613 4.613 4.556 0.057 RESID 56 (D): C 175.638 175.638 177.707 -2.069 RESID 56 (D): CA 53.529 53.529 54.456 -0.927 RESID 56 (D): CB 42.053 42.053 42.024 0.029 RESID 56 (D): H 7.469 7.469 8.087 -0.618 RESID 57 (N): N 118.913 118.913 125.016 -6.103 RESID 57 (N): HA 4.331 4.331 4.319 0.012 RESID 57 (N): C 176.963 176.963 176.838 0.125 RESID 57 (N): CA 57.354 57.354 56.365 0.989 RESID 57 (N): CB 39.296 39.296 37.980 1.316 RESID 57 (N): H 9.033 9.033 8.883 0.150 RESID 58 (D): N 117.610 117.610 121.610 -4.000 RESID 58 (D): HA 4.485 4.485 4.478 0.007 RESID 58 (D): C 178.944 178.944 178.345 0.599 RESID 58 (D): CA 57.621 57.621 57.388 0.233 RESID 58 (D): CB 40.007 40.007 40.427 -0.420 RESID 58 (D): H 8.519 8.519 8.236 0.283 RESID 59 (A): N 126.800 126.800 122.359 4.441 RESID 59 (A): HA 3.978 3.978 4.110 -0.132 RESID 59 (A): C 178.974 178.974 179.231 -0.257 RESID 59 (A): CA 55.752 55.752 55.269 0.483 RESID 59 (A): CB 19.103 19.103 18.496 0.607 RESID 59 (A): H 8.067 8.067 7.892 0.175 RESID 60 (V): N 119.673 119.673 116.144 3.529 RESID 60 (V): HA 3.589 3.589 3.708 -0.119 RESID 60 (V): C 179.934 179.934 177.797 2.137 RESID 60 (V): CA 66.745 66.745 66.065 0.680 RESID 60 (V): CB 32.121 32.121 31.594 0.527 RESID 61 (K): N 119.673 119.673 121.170 -1.497 RESID 61 (K): HA 4.202 4.202 4.065 0.137 RESID 61 (K): C 180.135 180.135 178.986 1.149 RESID 61 (K): CA 59.437 59.437 59.523 -0.086 RESID 61 (K): CB 32.357 32.357 32.135 0.222 RESID 61 (K): H 8.383 8.383 8.552 -0.169 RESID 62 (F): N 122.324 122.324 122.179 0.145 RESID 62 (F): HA 4.334 4.334 4.282 0.052 RESID 62 (F): C 177.038 177.038 177.078 -0.040 RESID 62 (F): CA 62.691 62.691 61.403 1.288 RESID 62 (F): CB 39.207 39.207 39.367 -0.160 RESID 62 (F): H 8.510 8.510 8.198 0.312 RESID 63 (R): N 119.741 119.741 119.845 -0.104 RESID 63 (R): HA 4.074 4.074 3.935 0.139 RESID 63 (R): C 178.586 178.586 178.501 0.085 RESID 63 (R): CA 61.179 61.179 59.599 1.580 RESID 63 (R): CB 30.756 30.756 29.656 1.100 RESID 63 (R): H 8.724 8.724 8.879 -0.155 RESID 64 (S): N 113.962 113.962 115.581 -1.619 RESID 64 (S): HA 4.324 4.324 4.191 0.133 RESID 64 (S): C 177.297 177.297 176.440 0.857 RESID 64 (S): CA 61.550 61.550 62.914 -1.364 RESID 64 (S): CB 62.316 62.316 62.950 -0.634 RESID 64 (S): H 8.224 8.224 8.736 -0.512 RESID 65 (W): N 123.490 123.490 122.624 0.866 RESID 65 (W): HA 4.153 4.153 4.495 -0.342 RESID 65 (W): C 178.318 178.318 178.467 -0.149 RESID 65 (W): CA 61.712 61.712 59.767 1.944 RESID 65 (W): CB 27.287 27.287 29.840 -2.553 RESID 65 (W): H 8.054 8.054 7.901 0.153 RESID 66 (W): N 122.351 122.351 120.937 1.414 RESID 66 (W): HA 3.088 3.088 3.302 -0.214 RESID 66 (W): C 178.959 178.959 176.316 2.643 RESID 66 (W): CA 60.253 60.253 58.879 1.374 RESID 66 (W): CB 29.510 29.510 29.764 -0.254 RESID 66 (W): H 9.333 9.333 8.808 0.525 RESID 67 (N): N 115.529 115.529 115.822 -0.293 RESID 67 (N): HA 4.376 4.376 4.626 -0.250 RESID 67 (N): C 176.591 176.591 175.271 1.320 RESID 67 (N): CA 55.308 55.308 54.912 0.396 RESID 67 (N): CB 38.495 38.495 38.835 -0.340 RESID 67 (N): H 8.586 8.586 8.420 0.166 RESID 68 (S): N 114.677 114.677 113.569 1.108 RESID 68 (S): HA 4.332 4.332 4.374 -0.042 RESID 68 (S): C 174.581 174.581 174.468 0.113 RESID 68 (S): CA 59.578 59.578 59.869 -0.291 RESID 68 (S): CB 63.670 63.670 63.823 -0.153 RESID 68 (S): H 7.600 7.600 7.386 0.214 RESID 69 (R): N 121.618 121.618 119.040 2.578 RESID 69 (R): HA 3.879 3.879 4.375 -0.496 RESID 69 (R): C 176.963 176.963 176.963 0.000 RESID 69 (R): CA 57.087 57.087 57.268 -0.181 RESID 69 (R): CB 29.955 29.955 30.769 -0.814 RESID 69 (R): H 6.992 6.992 7.041 -0.049 RESID 70 (T): N 114.140 114.140 113.991 0.149 RESID 70 (T): HA 4.030 4.030 4.050 -0.020 RESID 70 (T): C 174.506 174.506 174.553 -0.047 RESID 70 (T): CA 62.513 62.513 62.388 0.125 RESID 70 (T): CB 69.378 69.378 69.679 -0.301 RESID 71 (K): N 123.490 123.490 116.226 7.264 RESID 71 (K): HA 4.187 4.187 3.915 0.272 RESID 71 (K): C 176.531 176.531 175.566 0.965 RESID 71 (K): CA 56.286 56.286 56.876 -0.590 RESID 71 (K): CB 32.624 32.624 30.966 1.658 RESID 71 (K): H 8.051 8.051 7.976 0.075 RESID 72 (M): N 121.388 121.388 112.136 9.252 RESID 72 (M): HA 4.376 4.376 4.394 -0.018 RESID 72 (M): C 176.115 176.115 175.558 0.557 RESID 72 (M): CA 55.397 55.397 57.292 -1.895 RESID 72 (M): CB 32.446 32.446 32.026 0.420 RESID 72 (M): H 8.305 8.305 7.335 0.970 RESID 73 (A): N 124.890 124.890 122.581 2.309 RESID 73 (A): HA 4.229 4.229 4.920 -0.691 RESID 73 (A): C 177.499 177.499 177.146 0.353 RESID 73 (A): CA 52.639 52.639 51.251 1.388 RESID 73 (A): CB 19.103 19.103 20.426 -1.323 RESID 73 (A): H 8.272 8.272 8.719 -0.447 RESID 74 (N): N 117.940 117.940 120.067 -2.127 RESID 74 (N): HA 4.630 4.630 4.338 0.292 RESID 74 (N): C 174.893 174.893 174.494 0.399 RESID 74 (N): CA 53.084 53.084 56.675 -3.591 RESID 74 (N): CB 39.118 39.118 38.498 0.620 RESID 74 (N): H 8.408 8.408 8.880 -0.472 RESID 75 (D): N 120.439 120.439 111.686 8.753 RESID 75 (D): HA 4.542 4.542 4.594 -0.052 RESID 75 (D): C 175.861 175.861 174.414 1.447 RESID 75 (D): CA 54.240 54.240 52.791 1.449 RESID 75 (D): CB 41.075 41.075 40.121 0.954 RESID 75 (D): H 8.298 8.298 7.613 0.685 N HA C CA CB H RESID 12 (Y): 3.029 0.236 1.758 -1.188 1.286 0.320 RESID 13 (R): 3.393 -0.124 0.602 0.716 -1.253 -0.030 RESID 14 (G): -6.171 ----- -1.476 -1.219 ----- -1.269 RESID 15 (R): -2.771 0.046 0.384 2.331 2.624 1.048 RESID 16 (G): 1.581 ----- -1.053 0.254 ----- 0.573 RESID 17 (V): 5.133 0.049 -0.440 -0.607 0.573 ----- RESID 18 (A): -1.020 0.230 0.315 0.714 -0.126 0.014 RESID 19 (L): 5.462 0.461 0.813 -0.716 2.378 0.411 RESID 20 (T): 0.870 0.255 2.869 -1.555 0.844 ----- RESID 21 (D): 1.342 0.088 0.410 -0.113 -1.421 0.193 RESID 22 (D): -2.001 0.055 0.536 0.176 -0.793 -0.219 RESID 23 (E): 0.609 -0.054 -0.037 -0.517 0.933 -0.773 RESID 24 (Y): 0.247 0.423 -0.020 0.683 -0.087 0.969 RESID 25 (D): 0.738 0.051 0.068 -0.567 -0.418 0.412 RESID 26 (E): 2.496 -0.176 -1.053 1.119 1.307 -0.238 RESID 27 (W): -0.540 -0.190 0.290 -1.003 2.192 0.148 RESID 28 (R): -0.579 0.006 1.282 -1.285 0.315 0.597 RESID 29 (E): 2.221 -0.033 0.386 -0.162 -0.267 0.910 RESID 30 (H): 2.081 -1.212 -1.351 0.852 -2.209 0.050 RESID 31 (N): -0.009 -0.005 0.990 -1.118 -1.318 -0.693 RESID 32 (A): -1.577 0.071 0.169 -0.154 -0.201 0.606 RESID 33 (S): -1.847 -0.109 ----- 0.195 0.103 -0.140 RESID 34 (R): ----- -0.005 -1.176 1.458 ----- ----- RESID 35 (K): 1.805 -0.123 -0.434 0.074 -0.778 -0.332 RESID 36 (L): 2.549 0.009 -0.580 0.110 3.074 1.024 RESID 37 (D): 2.059 -0.132 -0.207 -0.031 0.251 0.245 RESID 38 (L): 1.447 -0.027 3.992 0.591 -0.063 0.180 RESID 39 (S): 4.900 -0.271 -0.473 -0.214 0.755 0.911 RESID 40 (V): -0.308 0.519 0.081 0.717 -0.080 ----- RESID 41 (E): -0.434 0.087 1.004 0.225 0.341 0.088 RESID 42 (D): 1.640 0.099 1.379 0.117 -0.139 -0.319 RESID 43 (F): 1.629 -0.039 -1.241 0.019 0.595 1.035 RESID 44 (L): 1.421 -0.388 1.464 -0.110 0.484 -0.107 RESID 45 (M): -0.437 0.097 -0.432 -0.785 -0.628 -0.116 RESID 46 (L): 3.750 0.189 -2.202 -0.120 1.284 -0.379 RESID 47 (R): 0.580 -0.869 0.490 -1.416 0.305 0.214 RESID 48 (H): -1.061 0.180 -0.607 -0.094 0.772 -0.529 RESID 49 (R): -1.033 0.035 0.477 -0.332 -1.315 -0.645 RESID 50 (A): 0.185 -0.183 1.889 0.357 0.715 1.112 RESID 51 (A): 1.191 0.025 -0.336 -0.001 -1.020 -0.201 RESID 52 (L): 0.299 0.072 -0.566 -1.610 -0.906 -1.244 RESID 53 (G): 2.763 ----- 1.641 0.695 ----- -0.110 RESID 54 (A): -0.825 -0.447 2.390 2.446 -1.471 -0.323 RESID 55 (D): -2.556 -0.026 1.060 -0.478 -1.057 0.089 RESID 56 (D): -5.163 0.057 -2.069 -0.927 0.029 -0.618 RESID 57 (N): -6.103 0.012 0.125 0.989 1.316 0.150 RESID 58 (D): -4.000 0.007 0.599 0.233 -0.420 0.283 RESID 59 (A): 4.441 -0.132 -0.257 0.483 0.607 0.175 RESID 60 (V): 3.529 -0.119 2.137 0.680 0.527 ----- RESID 61 (K): -1.497 0.137 1.149 -0.086 0.222 -0.169 RESID 62 (F): 0.145 0.052 -0.040 1.288 -0.160 0.312 RESID 63 (R): -0.104 0.139 0.085 1.580 1.100 -0.155 RESID 64 (S): -1.619 0.133 0.857 -1.364 -0.634 -0.512 RESID 65 (W): 0.866 -0.342 -0.149 1.944 -2.553 0.153 RESID 66 (W): 1.414 -0.214 2.643 1.374 -0.254 0.525 RESID 67 (N): -0.293 -0.250 1.320 0.396 -0.340 0.166 RESID 68 (S): 1.108 -0.042 0.113 -0.291 -0.153 0.214 RESID 69 (R): 2.578 -0.496 0.000 -0.181 -0.814 -0.049 RESID 70 (T): 0.149 -0.020 -0.047 0.125 -0.301 ----- RESID 71 (K): 7.264 0.272 0.965 -0.590 1.658 0.075 RESID 72 (M): 9.252 -0.018 0.557 -1.895 0.420 0.970 RESID 73 (A): 2.309 -0.691 0.353 1.388 -1.323 -0.447 RESID 74 (N): -2.127 0.292 0.399 -3.591 0.620 -0.472 RESID 75 (D): 8.753 -0.052 1.447 1.449 0.954 0.685 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 64 Average Difference: -0.740 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 68 Average Difference: 0.012 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 64 Average Difference: -0.366 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 65 Average Difference: -0.028 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 61 Average Difference: -0.135 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 58 Average Difference: -0.082 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.026 1.379 RESID 11 (T): HA 4.246 4.246 4.263 -0.017 RESID 11 (T): C 174.586 174.586 172.776 1.810 RESID 11 (T): CA 62.246 62.246 60.518 1.728 RESID 11 (T): CB 69.310 69.310 70.837 -1.527 RESID 12 (Y): N 123.008 123.008 119.249 3.759 RESID 12 (Y): HA 4.395 4.395 4.907 -0.512 RESID 12 (Y): C 176.070 176.070 174.311 1.759 RESID 12 (Y): CA 58.510 58.510 56.882 1.628 RESID 12 (Y): CB 38.584 38.584 40.743 -2.159 RESID 12 (Y): H 8.274 8.274 8.086 0.188 RESID 13 (R): N 123.852 123.852 119.687 4.165 RESID 13 (R): HA 4.250 4.250 4.432 -0.182 RESID 13 (R): C 176.829 176.829 175.501 1.328 RESID 13 (R): CA 56.375 56.375 56.093 0.282 RESID 13 (R): CB 30.489 30.489 32.977 -2.488 RESID 13 (R): H 8.371 8.371 8.682 -0.311 RESID 14 (G): N 108.394 108.394 110.836 -2.442 RESID 14 (G): C 173.911 173.911 173.908 0.003 RESID 14 (G): CA 45.167 45.167 45.713 -0.546 RESID 14 (G): H 7.646 7.646 8.502 -0.856 RESID 15 (R): N 121.238 121.238 117.986 3.252 RESID 15 (R): HA 4.266 4.266 4.365 -0.099 RESID 15 (R): C 177.053 177.053 176.387 0.666 RESID 15 (R): CA 56.286 56.286 54.974 1.312 RESID 15 (R): CB 30.578 30.578 30.334 0.243 RESID 15 (R): H 8.568 8.568 8.107 0.461 RESID 16 (G): N 110.085 110.085 109.034 1.051 RESID 16 (G): C 173.911 173.911 174.599 -0.688 RESID 16 (G): CA 45.523 45.523 44.911 0.612 RESID 16 (G): H 8.525 8.525 8.093 0.432 RESID 17 (V): N 119.300 119.300 115.714 3.586 RESID 17 (V): HA 4.049 4.049 4.072 -0.023 RESID 17 (V): C 175.147 175.147 175.861 -0.714 RESID 17 (V): CA 61.890 61.890 62.723 -0.833 RESID 17 (V): CB 32.713 32.713 32.209 0.504 RESID 18 (A): N 128.131 128.131 129.079 -0.948 RESID 18 (A): HA 4.334 4.334 3.933 0.401 RESID 18 (A): C 177.082 177.082 176.743 0.339 RESID 18 (A): CA 52.016 52.016 51.434 0.582 RESID 18 (A): CB 19.014 19.014 19.125 -0.111 RESID 18 (A): H 8.367 8.367 8.296 0.071 RESID 19 (L): N 122.503 122.503 117.510 4.993 RESID 19 (L): HA 4.638 4.638 4.102 0.536 RESID 19 (L): C 177.058 177.058 176.341 0.717 RESID 19 (L): CA 54.596 54.596 55.519 -0.923 RESID 19 (L): CB 43.832 43.832 42.114 1.718 RESID 19 (L): H 8.160 8.160 7.669 0.491 RESID 20 (T): N 115.199 115.199 114.553 0.646 RESID 20 (T): HA 4.524 4.524 4.207 0.317 RESID 20 (T): C 177.950 177.950 175.487 2.463 RESID 20 (T): CA 61.001 61.001 62.271 -1.270 RESID 20 (T): CB 70.697 70.697 70.018 0.679 RESID 21 (D): N 121.413 121.413 122.193 -0.780 RESID 21 (D): HA 4.516 4.516 4.431 0.085 RESID 21 (D): C 178.378 178.378 178.073 0.305 RESID 21 (D): CA 57.798 57.798 58.963 -1.165 RESID 21 (D): CB 39.918 39.918 41.117 -1.200 RESID 21 (D): H 8.962 8.962 9.016 -0.054 RESID 22 (D): N 117.981 117.981 119.782 -1.801 RESID 22 (D): HA 4.556 4.556 4.489 0.067 RESID 22 (D): C 178.869 178.869 178.738 0.131 RESID 22 (D): CA 57.709 57.709 58.142 -0.433 RESID 22 (D): CB 40.274 40.274 40.609 -0.335 RESID 22 (D): H 8.467 8.467 8.754 -0.287 RESID 23 (E): N 120.900 120.900 119.715 1.185 RESID 23 (E): HA 4.178 4.178 4.356 -0.178 RESID 23 (E): C 178.452 178.452 178.478 -0.026 RESID 23 (E): CA 59.667 59.667 59.676 -0.009 RESID 23 (E): CB 30.688 30.688 29.527 1.161 RESID 23 (E): H 7.933 7.933 8.830 -0.897 RESID 24 (Y): N 119.764 119.764 119.473 0.291 RESID 24 (Y): HA 4.323 4.323 3.852 0.471 RESID 24 (Y): C 177.589 177.589 177.470 0.119 RESID 24 (Y): CA 62.498 62.498 61.578 0.920 RESID 24 (Y): CB 38.479 38.479 38.555 -0.076 RESID 24 (Y): H 8.539 8.539 7.553 0.986 RESID 25 (D): N 119.296 119.296 118.607 0.689 RESID 25 (D): HA 4.476 4.476 4.373 0.103 RESID 25 (D): C 179.078 179.078 178.853 0.225 RESID 25 (D): CA 57.532 57.532 57.440 0.093 RESID 25 (D): CB 40.181 40.181 40.854 -0.673 RESID 25 (D): H 8.369 8.369 7.954 0.415 RESID 26 (E): N 121.770 121.770 119.537 2.233 RESID 26 (E): HA 4.205 4.205 4.239 -0.034 RESID 26 (E): C 177.514 177.514 178.817 -1.303 RESID 26 (E): CA 59.400 59.400 58.211 1.189 RESID 26 (E): CB 30.777 30.777 29.715 1.062 RESID 26 (E): H 8.356 8.356 8.584 -0.228 RESID 27 (W): N 122.248 122.248 122.355 -0.107 RESID 27 (W): HA 4.178 4.178 4.325 -0.147 RESID 27 (W): C 177.873 177.873 177.168 0.705 RESID 27 (W): CA 59.885 59.885 60.847 -0.962 RESID 27 (W): CB 30.578 30.578 28.410 2.168 RESID 27 (W): H 8.314 8.314 8.280 0.034 RESID 28 (R): N 117.274 117.274 118.315 -1.041 RESID 28 (R): HA 3.070 3.070 3.274 -0.204 RESID 28 (R): C 179.775 179.775 178.619 1.156 RESID 28 (R): CA 58.421 58.421 58.893 -0.472 RESID 28 (R): CB 29.734 29.734 29.500 0.234 RESID 28 (R): H 7.974 7.974 7.498 0.476 RESID 29 (E): N 121.770 121.770 119.527 2.243 RESID 29 (E): HA 4.049 4.049 4.100 -0.051 RESID 29 (E): C 178.720 178.720 178.235 0.485 RESID 29 (E): CA 58.955 58.955 59.098 -0.143 RESID 29 (E): CB 29.511 29.511 29.774 -0.263 RESID 29 (E): H 8.591 8.591 7.669 0.922 RESID 30 (H): N 121.863 121.863 119.445 2.418 RESID 30 (H): HA 3.135 3.135 4.313 -1.178 RESID 30 (H): C 176.308 176.308 177.578 -1.270 RESID 30 (H): CA 60.253 60.253 59.605 0.648 RESID 30 (H): CB 27.869 27.869 30.084 -2.215 RESID 30 (H): H 8.723 8.723 8.566 0.157 RESID 31 (N): N 117.257 117.257 117.761 -0.504 RESID 31 (N): HA 4.056 4.056 4.017 0.039 RESID 31 (N): C 178.035 178.035 177.079 0.956 RESID 31 (N): CA 55.179 55.179 56.679 -1.500 RESID 31 (N): CB 36.823 36.823 37.804 -0.981 RESID 31 (N): H 7.405 7.405 8.179 -0.774 RESID 32 (A): N 120.650 120.650 121.885 -1.235 RESID 32 (A): HA 4.065 4.065 3.961 0.104 RESID 32 (A): C 180.463 180.463 180.076 0.387 RESID 32 (A): CA 54.685 54.685 54.969 -0.284 RESID 32 (A): CB 18.213 18.213 18.355 -0.142 RESID 32 (A): H 7.905 7.905 7.284 0.621 RESID 33 (S): N 112.890 112.890 113.829 -0.939 RESID 33 (S): HA 4.205 4.205 4.334 -0.129 RESID 33 (S): CA 61.074 61.074 60.532 0.542 RESID 33 (S): CB 63.834 63.834 63.698 0.136 RESID 33 (S): H 8.569 8.569 8.643 -0.074 RESID 34 (R): HA 4.161 4.161 4.214 -0.053 RESID 34 (R): C 174.641 174.641 175.396 -0.755 RESID 34 (R): CA 56.019 56.019 54.264 1.755 RESID 35 (K): N 117.509 117.509 117.182 0.327 RESID 35 (K): HA 3.888 3.888 3.924 -0.036 RESID 35 (K): C 175.501 175.501 175.851 -0.350 RESID 35 (K): CA 57.087 57.087 56.931 0.156 RESID 35 (K): CB 28.710 28.710 29.574 -0.864 RESID 35 (K): H 7.492 7.492 7.670 -0.178 RESID 36 (L): N 118.727 118.727 115.391 3.336 RESID 36 (L): HA 4.595 4.595 4.637 -0.042 RESID 36 (L): C 175.281 175.281 175.236 0.045 RESID 36 (L): CA 52.791 52.791 52.958 -0.167 RESID 36 (L): CB 46.374 46.374 44.437 1.937 RESID 36 (L): H 8.165 8.165 7.615 0.550 RESID 37 (D): N 121.035 121.035 119.918 1.117 RESID 37 (D): HA 4.740 4.740 4.720 0.020 RESID 37 (D): C 175.921 175.921 175.718 0.203 RESID 37 (D): CA 52.791 52.791 53.554 -0.763 RESID 37 (D): CB 41.300 41.300 40.790 0.510 RESID 37 (D): H 8.403 8.403 8.205 0.198 RESID 38 (L): N 119.070 119.070 117.422 1.648 RESID 38 (L): HA 4.661 4.661 4.622 0.039 RESID 38 (L): C 180.209 180.209 176.140 4.069 RESID 38 (L): CA 55.308 55.308 55.184 0.124 RESID 38 (L): CB 43.210 43.210 43.304 -0.095 RESID 38 (L): H 7.515 7.515 7.634 -0.119 RESID 39 (S): N 122.093 122.093 116.838 5.255 RESID 39 (S): HA 4.663 4.663 4.924 -0.261 RESID 39 (S): C 174.730 174.730 175.370 -0.640 RESID 39 (S): CA 57.343 57.343 57.399 -0.056 RESID 39 (S): CB 64.879 64.879 64.281 0.598 RESID 39 (S): H 9.706 9.706 8.357 1.349 RESID 40 (V): N 122.917 122.917 123.297 -0.380 RESID 40 (V): HA 2.668 2.668 2.212 0.456 RESID 40 (V): C 177.187 177.187 177.045 0.142 RESID 40 (V): CA 66.372 66.372 65.591 0.781 RESID 40 (V): CB 30.853 30.853 30.989 -0.136 RESID 41 (E): N 118.661 118.661 119.385 -0.724 RESID 41 (E): HA 3.815 3.815 3.795 0.020 RESID 41 (E): C 179.108 179.108 178.389 0.719 RESID 41 (E): CA 60.734 60.734 60.633 0.101 RESID 41 (E): CB 28.888 28.888 28.772 0.116 RESID 41 (E): H 8.725 8.725 8.662 0.063 RESID 42 (D): N 120.291 120.291 119.188 1.103 RESID 42 (D): HA 4.424 4.424 4.327 0.097 RESID 42 (D): C 179.703 179.703 178.166 1.537 RESID 42 (D): CA 57.443 57.443 57.893 -0.450 RESID 42 (D): CB 40.007 40.007 40.191 -0.184 RESID 42 (D): H 7.979 7.979 8.250 -0.271 RESID 43 (F): N 123.091 123.091 121.005 2.086 RESID 43 (F): HA 4.010 4.010 4.001 0.009 RESID 43 (F): C 175.459 175.459 176.493 -1.034 RESID 43 (F): CA 61.148 61.148 61.114 0.034 RESID 43 (F): CB 39.733 39.733 39.118 0.615 RESID 43 (F): H 8.656 8.656 7.527 1.129 RESID 44 (L): N 119.965 119.965 118.367 1.598 RESID 44 (L): HA 3.430 3.430 3.643 -0.213 RESID 44 (L): C 180.537 180.537 178.884 1.653 RESID 44 (L): CA 57.716 57.716 57.914 -0.198 RESID 44 (L): CB 41.225 41.225 40.787 0.438 RESID 44 (L): H 8.702 8.702 8.746 -0.044 RESID 45 (M): N 118.100 118.100 118.086 0.014 RESID 45 (M): HA 4.117 4.117 4.104 0.013 RESID 45 (M): C 178.274 178.274 178.826 -0.552 RESID 45 (M): CA 58.421 58.421 59.190 -0.769 RESID 45 (M): CB 32.268 32.268 32.731 -0.463 RESID 45 (M): H 7.829 7.829 7.606 0.223 RESID 46 (L): N 123.359 123.359 119.234 4.125 RESID 46 (L): HA 3.842 3.842 3.634 0.208 RESID 46 (L): C 176.531 176.531 178.711 -2.180 RESID 46 (L): CA 57.618 57.618 57.660 -0.042 RESID 46 (L): CB 41.793 41.793 40.389 1.404 RESID 46 (L): H 7.659 7.659 7.838 -0.179 RESID 47 (R): N 118.271 118.271 117.811 0.460 RESID 47 (R): HA 2.751 2.751 3.628 -0.877 RESID 47 (R): C 178.363 178.363 177.866 0.497 RESID 47 (R): CA 58.004 58.004 59.086 -1.082 RESID 47 (R): CB 30.107 30.107 29.570 0.537 RESID 47 (R): H 7.955 7.955 7.605 0.350 RESID 48 (H): N 117.915 117.915 119.415 -1.500 RESID 48 (H): HA 4.225 4.225 4.045 0.180 RESID 48 (H): C 177.097 177.097 177.687 -0.590 RESID 48 (H): CA 59.311 59.311 59.472 -0.161 RESID 48 (H): CB 30.578 30.578 29.724 0.854 RESID 48 (H): H 7.609 7.609 8.070 -0.461 RESID 49 (R): N 116.831 116.831 118.152 -1.321 RESID 49 (R): HA 3.978 3.978 3.915 0.063 RESID 49 (R): C 179.242 179.242 178.747 0.495 RESID 49 (R): CA 59.059 59.059 59.481 -0.422 RESID 49 (R): CB 28.690 28.690 29.977 -1.287 RESID 49 (R): H 7.980 7.980 8.493 -0.513 RESID 50 (A): N 122.916 122.916 122.828 0.088 RESID 50 (A): HA 3.980 3.980 4.152 -0.172 RESID 50 (A): C 181.207 181.207 179.405 1.802 RESID 50 (A): CA 55.041 55.041 54.753 0.288 RESID 50 (A): CB 19.192 19.192 18.456 0.736 RESID 50 (A): H 8.734 8.734 7.684 1.050 RESID 51 (A): N 122.005 122.005 120.810 1.195 RESID 51 (A): HA 4.113 4.113 4.075 0.038 RESID 51 (A): C 179.033 179.033 179.445 -0.412 RESID 51 (A): CA 54.582 54.582 54.612 -0.030 RESID 51 (A): CB 18.019 18.019 18.999 -0.980 RESID 51 (A): H 7.861 7.861 8.033 -0.172 RESID 52 (L): N 117.205 117.205 117.125 0.080 RESID 52 (L): HA 4.258 4.258 4.352 -0.094 RESID 52 (L): C 177.842 177.842 178.192 -0.350 RESID 52 (L): CA 54.623 54.623 56.290 -1.667 RESID 52 (L): CB 41.609 41.609 42.706 -1.097 RESID 52 (L): H 7.277 7.277 8.714 -1.437 RESID 53 (G): N 105.824 105.824 103.554 2.270 RESID 53 (G): C 174.745 174.745 173.010 1.735 RESID 53 (G): CA 45.523 45.523 44.916 0.607 RESID 53 (G): H 7.616 7.616 7.776 -0.160 RESID 54 (A): N 122.086 122.086 123.050 -0.964 RESID 54 (A): HA 4.227 4.227 4.719 -0.492 RESID 54 (A): C 178.035 178.035 175.197 2.838 RESID 54 (A): CA 53.440 53.440 51.483 1.958 RESID 54 (A): CB 19.725 19.725 21.623 -1.898 RESID 54 (A): H 7.637 7.637 8.066 -0.429 RESID 55 (D): N 118.303 118.303 120.344 -2.041 RESID 55 (D): HA 4.746 4.746 4.761 -0.015 RESID 55 (D): C 176.129 176.129 175.049 1.080 RESID 55 (D): CA 52.995 52.995 53.584 -0.590 RESID 55 (D): CB 41.342 41.342 42.334 -0.992 RESID 55 (D): H 8.540 8.540 8.467 0.073 RESID 56 (D): N 116.381 116.381 120.999 -4.618 RESID 56 (D): HA 4.613 4.613 4.555 0.058 RESID 56 (D): C 175.638 175.638 177.726 -2.088 RESID 56 (D): CA 53.529 53.529 54.352 -0.823 RESID 56 (D): CB 42.053 42.053 42.044 0.009 RESID 56 (D): H 7.469 7.469 8.016 -0.547 RESID 57 (N): N 118.913 118.913 124.959 -6.046 RESID 57 (N): HA 4.331 4.331 4.332 -0.001 RESID 57 (N): C 176.963 176.963 176.638 0.325 RESID 57 (N): CA 57.354 57.354 56.343 1.011 RESID 57 (N): CB 39.296 39.296 38.113 1.183 RESID 57 (N): H 9.033 9.033 8.843 0.190 RESID 58 (D): N 117.610 117.610 121.332 -3.722 RESID 58 (D): HA 4.485 4.485 4.495 -0.010 RESID 58 (D): C 178.944 178.944 178.066 0.878 RESID 58 (D): CA 57.621 57.621 57.261 0.359 RESID 58 (D): CB 40.007 40.007 40.478 -0.471 RESID 58 (D): H 8.519 8.519 8.102 0.417 RESID 59 (A): N 126.800 126.800 122.048 4.752 RESID 59 (A): HA 3.978 3.978 4.061 -0.083 RESID 59 (A): C 178.974 178.974 179.252 -0.278 RESID 59 (A): CA 55.752 55.752 55.218 0.534 RESID 59 (A): CB 19.103 19.103 18.602 0.501 RESID 59 (A): H 8.067 8.067 7.612 0.455 RESID 60 (V): N 119.673 119.673 117.121 2.552 RESID 60 (V): HA 3.589 3.589 3.787 -0.198 RESID 60 (V): C 179.934 179.934 177.504 2.430 RESID 60 (V): CA 66.745 66.745 65.628 1.117 RESID 60 (V): CB 32.121 32.121 31.196 0.925 RESID 61 (K): N 119.673 119.673 121.442 -1.769 RESID 61 (K): HA 4.202 4.202 4.041 0.161 RESID 61 (K): C 180.135 180.135 179.028 1.107 RESID 61 (K): CA 59.437 59.437 59.632 -0.195 RESID 61 (K): CB 32.357 32.357 32.056 0.301 RESID 61 (K): H 8.383 8.383 8.471 -0.088 RESID 62 (F): N 122.324 122.324 122.137 0.187 RESID 62 (F): HA 4.334 4.334 4.295 0.039 RESID 62 (F): C 177.038 177.038 177.171 -0.133 RESID 62 (F): CA 62.691 62.691 61.446 1.245 RESID 62 (F): CB 39.207 39.207 39.334 -0.127 RESID 62 (F): H 8.510 8.510 8.246 0.264 RESID 63 (R): N 119.741 119.741 119.876 -0.135 RESID 63 (R): HA 4.074 4.074 3.953 0.121 RESID 63 (R): C 178.586 178.586 178.520 0.066 RESID 63 (R): CA 61.179 61.179 59.607 1.572 RESID 63 (R): CB 30.756 30.756 29.677 1.079 RESID 63 (R): H 8.724 8.724 8.850 -0.126 RESID 64 (S): N 113.962 113.962 115.837 -1.875 RESID 64 (S): HA 4.324 4.324 4.170 0.154 RESID 64 (S): C 177.297 177.297 176.523 0.774 RESID 64 (S): CA 61.550 61.550 62.386 -0.836 RESID 64 (S): CB 62.316 62.316 63.054 -0.738 RESID 64 (S): H 8.224 8.224 8.655 -0.431 RESID 65 (W): N 123.490 123.490 123.351 0.139 RESID 65 (W): HA 4.153 4.153 4.364 -0.211 RESID 65 (W): C 178.318 178.318 177.782 0.536 RESID 65 (W): CA 61.712 61.712 60.243 1.469 RESID 65 (W): CB 27.287 27.287 29.546 -2.259 RESID 65 (W): H 8.054 8.054 8.040 0.014 RESID 66 (W): N 122.351 122.351 119.554 2.797 RESID 66 (W): HA 3.088 3.088 3.207 -0.119 RESID 66 (W): C 178.959 178.959 176.955 2.004 RESID 66 (W): CA 60.253 60.253 58.626 1.627 RESID 66 (W): CB 29.510 29.510 29.568 -0.058 RESID 66 (W): H 9.333 9.333 8.754 0.579 RESID 67 (N): N 115.529 115.529 115.642 -0.113 RESID 67 (N): HA 4.376 4.376 4.594 -0.218 RESID 67 (N): C 176.591 176.591 175.363 1.228 RESID 67 (N): CA 55.308 55.308 55.045 0.263 RESID 67 (N): CB 38.495 38.495 38.709 -0.214 RESID 67 (N): H 8.586 8.586 8.417 0.169 RESID 68 (S): N 114.677 114.677 113.490 1.187 RESID 68 (S): HA 4.332 4.332 4.409 -0.077 RESID 68 (S): C 174.581 174.581 174.365 0.216 RESID 68 (S): CA 59.578 59.578 59.822 -0.244 RESID 68 (S): CB 63.670 63.670 63.859 -0.189 RESID 68 (S): H 7.600 7.600 7.409 0.191 RESID 69 (R): N 121.618 121.618 118.999 2.619 RESID 69 (R): HA 3.879 3.879 4.384 -0.505 RESID 69 (R): C 176.963 176.963 176.904 0.059 RESID 69 (R): CA 57.087 57.087 57.350 -0.263 RESID 69 (R): CB 29.955 29.955 30.682 -0.727 RESID 69 (R): H 6.992 6.992 7.089 -0.097 RESID 70 (T): N 114.140 114.140 113.882 0.258 RESID 70 (T): HA 4.030 4.030 4.030 0.000 RESID 70 (T): C 174.506 174.506 174.119 0.387 RESID 70 (T): CA 62.513 62.513 62.221 0.292 RESID 70 (T): CB 69.378 69.378 69.332 0.046 RESID 71 (K): N 123.490 123.490 115.716 7.774 RESID 71 (K): HA 4.187 4.187 3.859 0.328 RESID 71 (K): C 176.531 176.531 175.509 1.022 RESID 71 (K): CA 56.286 56.286 57.138 -0.852 RESID 71 (K): CB 32.624 32.624 30.468 2.156 RESID 71 (K): H 8.051 8.051 7.863 0.188 RESID 72 (M): N 121.388 121.388 112.119 9.269 RESID 72 (M): HA 4.376 4.376 4.343 0.033 RESID 72 (M): C 176.115 176.115 175.730 0.385 RESID 72 (M): CA 55.397 55.397 57.517 -2.120 RESID 72 (M): CB 32.446 32.446 32.036 0.410 RESID 72 (M): H 8.305 8.305 7.261 1.044 RESID 73 (A): N 124.890 124.890 121.259 3.631 RESID 73 (A): HA 4.229 4.229 4.919 -0.690 RESID 73 (A): C 177.499 177.499 177.307 0.192 RESID 73 (A): CA 52.639 52.639 51.160 1.479 RESID 73 (A): CB 19.103 19.103 20.018 -0.915 RESID 73 (A): H 8.272 8.272 8.623 -0.351 RESID 74 (N): N 117.940 117.940 119.410 -1.470 RESID 74 (N): HA 4.630 4.630 4.294 0.336 RESID 74 (N): C 174.893 174.893 174.429 0.464 RESID 74 (N): CA 53.084 53.084 57.162 -4.078 RESID 74 (N): CB 39.118 39.118 37.914 1.204 RESID 74 (N): H 8.408 8.408 8.623 -0.215 RESID 75 (D): N 120.439 120.439 115.710 4.729 RESID 75 (D): HA 4.542 4.542 4.708 -0.166 RESID 75 (D): C 175.861 175.861 174.987 0.874 RESID 75 (D): CA 54.240 54.240 53.342 0.898 RESID 75 (D): CB 41.075 41.075 40.066 1.010 RESID 75 (D): H 8.298 8.298 8.001 0.297 N HA C CA CB H RESID 12 (Y): 3.759 -0.512 1.759 1.628 -2.159 0.188 RESID 13 (R): 4.165 -0.182 1.328 0.282 -2.488 -0.311 RESID 14 (G): -2.442 ----- 0.003 -0.546 ----- -0.856 RESID 15 (R): 3.252 -0.099 0.666 1.312 0.243 0.461 RESID 16 (G): 1.051 ----- -0.688 0.612 ----- 0.432 RESID 17 (V): 3.586 -0.023 -0.714 -0.833 0.504 ----- RESID 18 (A): -0.948 0.401 0.339 0.582 -0.111 0.071 RESID 19 (L): 4.993 0.536 0.717 -0.923 1.718 0.491 RESID 20 (T): 0.646 0.317 2.463 -1.270 0.679 ----- RESID 21 (D): -0.780 0.085 0.305 -1.165 -1.200 -0.054 RESID 22 (D): -1.801 0.067 0.131 -0.433 -0.335 -0.287 RESID 23 (E): 1.185 -0.178 -0.026 -0.009 1.161 -0.897 RESID 24 (Y): 0.291 0.471 0.119 0.920 -0.076 0.986 RESID 25 (D): 0.689 0.103 0.225 0.093 -0.673 0.415 RESID 26 (E): 2.233 -0.034 -1.303 1.189 1.062 -0.228 RESID 27 (W): -0.107 -0.147 0.705 -0.962 2.168 0.034 RESID 28 (R): -1.041 -0.204 1.156 -0.472 0.234 0.476 RESID 29 (E): 2.243 -0.051 0.485 -0.143 -0.263 0.922 RESID 30 (H): 2.418 -1.178 -1.270 0.648 -2.215 0.157 RESID 31 (N): -0.504 0.039 0.956 -1.500 -0.981 -0.774 RESID 32 (A): -1.235 0.104 0.387 -0.284 -0.142 0.621 RESID 33 (S): -0.939 -0.129 ----- 0.542 0.136 -0.074 RESID 34 (R): ----- -0.053 -0.755 1.755 ----- ----- RESID 35 (K): 0.327 -0.036 -0.350 0.156 -0.864 -0.178 RESID 36 (L): 3.336 -0.042 0.045 -0.167 1.937 0.550 RESID 37 (D): 1.117 0.020 0.203 -0.763 0.510 0.198 RESID 38 (L): 1.648 0.039 4.069 0.124 -0.095 -0.119 RESID 39 (S): 5.255 -0.261 -0.640 -0.056 0.598 1.349 RESID 40 (V): -0.380 0.456 0.142 0.781 -0.136 ----- RESID 41 (E): -0.724 0.020 0.719 0.101 0.116 0.063 RESID 42 (D): 1.103 0.097 1.537 -0.450 -0.184 -0.271 RESID 43 (F): 2.086 0.009 -1.034 0.034 0.615 1.129 RESID 44 (L): 1.598 -0.213 1.653 -0.198 0.438 -0.044 RESID 45 (M): 0.014 0.013 -0.552 -0.769 -0.463 0.223 RESID 46 (L): 4.125 0.208 -2.180 -0.042 1.404 -0.179 RESID 47 (R): 0.460 -0.877 0.497 -1.082 0.537 0.350 RESID 48 (H): -1.500 0.180 -0.590 -0.161 0.854 -0.461 RESID 49 (R): -1.321 0.063 0.495 -0.422 -1.287 -0.513 RESID 50 (A): 0.088 -0.172 1.802 0.288 0.736 1.050 RESID 51 (A): 1.195 0.038 -0.412 -0.030 -0.980 -0.172 RESID 52 (L): 0.080 -0.094 -0.350 -1.667 -1.097 -1.437 RESID 53 (G): 2.270 ----- 1.735 0.607 ----- -0.160 RESID 54 (A): -0.964 -0.492 2.838 1.958 -1.898 -0.429 RESID 55 (D): -2.041 -0.015 1.080 -0.590 -0.992 0.073 RESID 56 (D): -4.618 0.058 -2.088 -0.823 0.009 -0.547 RESID 57 (N): -6.046 -0.001 0.325 1.011 1.183 0.190 RESID 58 (D): -3.722 -0.010 0.878 0.359 -0.471 0.417 RESID 59 (A): 4.752 -0.083 -0.278 0.534 0.501 0.455 RESID 60 (V): 2.552 -0.198 2.430 1.117 0.925 ----- RESID 61 (K): -1.769 0.161 1.107 -0.195 0.301 -0.088 RESID 62 (F): 0.187 0.039 -0.133 1.245 -0.127 0.264 RESID 63 (R): -0.135 0.121 0.066 1.572 1.079 -0.126 RESID 64 (S): -1.875 0.154 0.774 -0.836 -0.738 -0.431 RESID 65 (W): 0.139 -0.211 0.536 1.469 -2.259 0.014 RESID 66 (W): 2.797 -0.119 2.004 1.627 -0.058 0.579 RESID 67 (N): -0.113 -0.218 1.228 0.263 -0.214 0.169 RESID 68 (S): 1.187 -0.077 0.216 -0.244 -0.189 0.191 RESID 69 (R): 2.619 -0.505 0.059 -0.263 -0.727 -0.097 RESID 70 (T): 0.258 0.000 0.387 0.292 0.046 ----- RESID 71 (K): 7.774 0.328 1.022 -0.852 2.156 0.188 RESID 72 (M): 9.269 0.033 0.385 -2.120 0.410 1.044 RESID 73 (A): 3.631 -0.690 0.192 1.479 -0.915 -0.351 RESID 74 (N): -1.470 0.336 0.464 -4.078 1.204 -0.215 RESID 75 (D): 4.729 -0.166 0.874 0.898 1.010 0.297 DATA CS_STAT_INFO N RMS: 2.817 ppm Count: 64 Average Difference: -0.938 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 68 Average Difference: 0.034 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 64 Average Difference: -0.468 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 65 Average Difference: -0.044 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 61 Average Difference: 0.023 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 58 Average Difference: -0.082 +/- 0.526 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 114.131 0.274 RESID 11 (T): HA 4.246 4.246 4.187 0.059 RESID 11 (T): C 174.586 174.586 172.799 1.787 RESID 11 (T): CA 62.246 62.246 60.338 1.908 RESID 11 (T): CB 69.310 69.310 70.655 -1.345 RESID 12 (Y): N 123.008 123.008 118.870 4.138 RESID 12 (Y): HA 4.395 4.395 4.961 -0.566 RESID 12 (Y): C 176.070 176.070 174.320 1.750 RESID 12 (Y): CA 58.510 58.510 56.922 1.588 RESID 12 (Y): CB 38.584 38.584 40.695 -2.111 RESID 12 (Y): H 8.274 8.274 8.025 0.249 RESID 13 (R): N 123.852 123.852 119.924 3.928 RESID 13 (R): HA 4.250 4.250 4.412 -0.162 RESID 13 (R): C 176.829 176.829 175.528 1.301 RESID 13 (R): CA 56.375 56.375 56.085 0.290 RESID 13 (R): CB 30.489 30.489 32.749 -2.260 RESID 13 (R): H 8.371 8.371 8.668 -0.297 RESID 14 (G): N 108.394 108.394 110.477 -2.083 RESID 14 (G): C 173.911 173.911 173.996 -0.085 RESID 14 (G): CA 45.167 45.167 45.612 -0.445 RESID 14 (G): H 7.646 7.646 8.501 -0.855 RESID 15 (R): N 121.238 121.238 117.880 3.358 RESID 15 (R): HA 4.266 4.266 4.428 -0.162 RESID 15 (R): C 177.053 177.053 176.182 0.871 RESID 15 (R): CA 56.286 56.286 54.511 1.775 RESID 15 (R): CB 30.578 30.578 29.671 0.907 RESID 15 (R): H 8.568 8.568 7.878 0.690 RESID 16 (G): N 110.085 110.085 109.401 0.684 RESID 16 (G): C 173.911 173.911 174.909 -0.998 RESID 16 (G): CA 45.523 45.523 45.456 0.067 RESID 16 (G): H 8.525 8.525 8.650 -0.125 RESID 17 (V): N 119.300 119.300 115.310 3.990 RESID 17 (V): HA 4.049 4.049 3.979 0.070 RESID 17 (V): C 175.147 175.147 176.331 -1.184 RESID 17 (V): CA 61.890 61.890 62.825 -0.935 RESID 17 (V): CB 32.713 32.713 32.086 0.627 RESID 18 (A): N 128.131 128.131 129.081 -0.950 RESID 18 (A): HA 4.334 4.334 4.107 0.227 RESID 18 (A): C 177.082 177.082 176.685 0.397 RESID 18 (A): CA 52.016 52.016 51.606 0.410 RESID 18 (A): CB 19.014 19.014 18.697 0.317 RESID 18 (A): H 8.367 8.367 8.399 -0.032 RESID 19 (L): N 122.503 122.503 117.462 5.041 RESID 19 (L): HA 4.638 4.638 4.057 0.581 RESID 19 (L): C 177.058 177.058 175.844 1.214 RESID 19 (L): CA 54.596 54.596 55.524 -0.928 RESID 19 (L): CB 43.832 43.832 42.125 1.707 RESID 19 (L): H 8.160 8.160 7.640 0.520 RESID 20 (T): N 115.199 115.199 114.605 0.594 RESID 20 (T): HA 4.524 4.524 4.343 0.181 RESID 20 (T): C 177.950 177.950 175.524 2.426 RESID 20 (T): CA 61.001 61.001 60.818 0.183 RESID 20 (T): CB 70.697 70.697 70.267 0.429 RESID 21 (D): N 121.413 121.413 125.439 -4.026 RESID 21 (D): HA 4.516 4.516 4.323 0.193 RESID 21 (D): C 178.378 178.378 177.877 0.501 RESID 21 (D): CA 57.798 57.798 58.728 -0.930 RESID 21 (D): CB 39.918 39.918 40.900 -0.982 RESID 21 (D): H 8.962 8.962 8.903 0.059 RESID 22 (D): N 117.981 117.981 119.757 -1.776 RESID 22 (D): HA 4.556 4.556 4.452 0.104 RESID 22 (D): C 178.869 178.869 178.232 0.637 RESID 22 (D): CA 57.709 57.709 57.528 0.181 RESID 22 (D): CB 40.274 40.274 41.141 -0.867 RESID 22 (D): H 8.467 8.467 8.481 -0.014 RESID 23 (E): N 120.900 120.900 119.839 1.061 RESID 23 (E): HA 4.178 4.178 4.183 -0.005 RESID 23 (E): C 178.452 178.452 178.817 -0.365 RESID 23 (E): CA 59.667 59.667 59.532 0.135 RESID 23 (E): CB 30.688 30.688 29.376 1.312 RESID 23 (E): H 7.933 7.933 8.642 -0.709 RESID 24 (Y): N 119.764 119.764 119.875 -0.111 RESID 24 (Y): HA 4.323 4.323 3.908 0.415 RESID 24 (Y): C 177.589 177.589 177.539 0.050 RESID 24 (Y): CA 62.498 62.498 61.438 1.060 RESID 24 (Y): CB 38.479 38.479 38.626 -0.147 RESID 24 (Y): H 8.539 8.539 7.879 0.660 RESID 25 (D): N 119.296 119.296 118.482 0.814 RESID 25 (D): HA 4.476 4.476 4.402 0.074 RESID 25 (D): C 179.078 179.078 178.912 0.166 RESID 25 (D): CA 57.532 57.532 57.578 -0.046 RESID 25 (D): CB 40.181 40.181 40.918 -0.737 RESID 25 (D): H 8.369 8.369 7.842 0.527 RESID 26 (E): N 121.770 121.770 119.037 2.733 RESID 26 (E): HA 4.205 4.205 4.246 -0.041 RESID 26 (E): C 177.514 177.514 178.738 -1.224 RESID 26 (E): CA 59.400 59.400 58.481 0.919 RESID 26 (E): CB 30.777 30.777 29.301 1.476 RESID 26 (E): H 8.356 8.356 8.599 -0.243 RESID 27 (W): N 122.248 122.248 122.051 0.197 RESID 27 (W): HA 4.178 4.178 4.189 -0.011 RESID 27 (W): C 177.873 177.873 177.287 0.586 RESID 27 (W): CA 59.885 59.885 60.813 -0.928 RESID 27 (W): CB 30.578 30.578 28.371 2.207 RESID 27 (W): H 8.314 8.314 8.022 0.292 RESID 28 (R): N 117.274 117.274 117.564 -0.290 RESID 28 (R): HA 3.070 3.070 3.083 -0.013 RESID 28 (R): C 179.775 179.775 178.478 1.297 RESID 28 (R): CA 58.421 58.421 59.402 -0.981 RESID 28 (R): CB 29.734 29.734 29.468 0.266 RESID 28 (R): H 7.974 7.974 7.432 0.542 RESID 29 (E): N 121.770 121.770 119.897 1.873 RESID 29 (E): HA 4.049 4.049 4.095 -0.046 RESID 29 (E): C 178.720 178.720 178.211 0.509 RESID 29 (E): CA 58.955 58.955 59.136 -0.181 RESID 29 (E): CB 29.511 29.511 29.809 -0.298 RESID 29 (E): H 8.591 8.591 7.636 0.955 RESID 30 (H): N 121.863 121.863 119.517 2.346 RESID 30 (H): HA 3.135 3.135 4.351 -1.216 RESID 30 (H): C 176.308 176.308 177.561 -1.253 RESID 30 (H): CA 60.253 60.253 59.481 0.772 RESID 30 (H): CB 27.869 27.869 30.177 -2.308 RESID 30 (H): H 8.723 8.723 8.655 0.068 RESID 31 (N): N 117.257 117.257 117.424 -0.167 RESID 31 (N): HA 4.056 4.056 4.055 0.001 RESID 31 (N): C 178.035 178.035 176.867 1.168 RESID 31 (N): CA 55.179 55.179 56.074 -0.895 RESID 31 (N): CB 36.823 36.823 38.194 -1.371 RESID 31 (N): H 7.405 7.405 8.255 -0.850 RESID 32 (A): N 120.650 120.650 121.303 -0.653 RESID 32 (A): HA 4.065 4.065 3.948 0.117 RESID 32 (A): C 180.463 180.463 180.039 0.424 RESID 32 (A): CA 54.685 54.685 54.898 -0.212 RESID 32 (A): CB 18.213 18.213 18.367 -0.154 RESID 32 (A): H 7.905 7.905 7.198 0.707 RESID 33 (S): N 112.890 112.890 115.005 -2.115 RESID 33 (S): HA 4.205 4.205 4.275 -0.070 RESID 33 (S): CA 61.074 61.074 61.123 -0.049 RESID 33 (S): CB 63.834 63.834 63.672 0.162 RESID 33 (S): H 8.569 8.569 8.651 -0.082 RESID 34 (R): HA 4.161 4.161 4.042 0.119 RESID 34 (R): C 174.641 174.641 175.660 -1.019 RESID 34 (R): CA 56.019 56.019 54.732 1.287 RESID 35 (K): N 117.509 117.509 115.979 1.530 RESID 35 (K): HA 3.888 3.888 3.952 -0.064 RESID 35 (K): C 175.501 175.501 175.880 -0.379 RESID 35 (K): CA 57.087 57.087 57.122 -0.035 RESID 35 (K): CB 28.710 28.710 29.436 -0.726 RESID 35 (K): H 7.492 7.492 7.664 -0.172 RESID 36 (L): N 118.727 118.727 116.000 2.727 RESID 36 (L): HA 4.595 4.595 4.548 0.047 RESID 36 (L): C 175.281 175.281 176.072 -0.791 RESID 36 (L): CA 52.791 52.791 52.613 0.178 RESID 36 (L): CB 46.374 46.374 43.244 3.130 RESID 36 (L): H 8.165 8.165 7.021 1.144 RESID 37 (D): N 121.035 121.035 120.147 0.888 RESID 37 (D): HA 4.740 4.740 5.165 -0.425 RESID 37 (D): C 175.921 175.921 175.407 0.514 RESID 37 (D): CA 52.791 52.791 53.437 -0.646 RESID 37 (D): CB 41.300 41.300 41.823 -0.523 RESID 37 (D): H 8.403 8.403 7.930 0.473 RESID 38 (L): N 119.070 119.070 122.227 -3.157 RESID 38 (L): HA 4.661 4.661 5.063 -0.402 RESID 38 (L): C 180.209 180.209 176.003 4.206 RESID 38 (L): CA 55.308 55.308 53.668 1.640 RESID 38 (L): CB 43.210 43.210 45.592 -2.382 RESID 38 (L): H 7.515 7.515 8.437 -0.922 RESID 39 (S): N 122.093 122.093 115.533 6.560 RESID 39 (S): HA 4.663 4.663 5.029 -0.366 RESID 39 (S): C 174.730 174.730 174.879 -0.149 RESID 39 (S): CA 57.343 57.343 57.292 0.050 RESID 39 (S): CB 64.879 64.879 64.504 0.375 RESID 39 (S): H 9.706 9.706 8.308 1.398 RESID 40 (V): N 122.917 122.917 122.920 -0.003 RESID 40 (V): HA 2.668 2.668 2.161 0.507 RESID 40 (V): C 177.187 177.187 176.821 0.366 RESID 40 (V): CA 66.372 66.372 65.130 1.242 RESID 40 (V): CB 30.853 30.853 31.225 -0.372 RESID 41 (E): N 118.661 118.661 119.404 -0.743 RESID 41 (E): HA 3.815 3.815 3.771 0.044 RESID 41 (E): C 179.108 179.108 178.184 0.924 RESID 41 (E): CA 60.734 60.734 60.600 0.134 RESID 41 (E): CB 28.888 28.888 28.482 0.406 RESID 41 (E): H 8.725 8.725 8.419 0.306 RESID 42 (D): N 120.291 120.291 118.488 1.803 RESID 42 (D): HA 4.424 4.424 4.327 0.097 RESID 42 (D): C 179.703 179.703 178.255 1.448 RESID 42 (D): CA 57.443 57.443 57.906 -0.463 RESID 42 (D): CB 40.007 40.007 40.152 -0.145 RESID 42 (D): H 7.979 7.979 8.500 -0.521 RESID 43 (F): N 123.091 123.091 120.665 2.426 RESID 43 (F): HA 4.010 4.010 4.118 -0.108 RESID 43 (F): C 175.459 175.459 176.312 -0.853 RESID 43 (F): CA 61.148 61.148 60.820 0.328 RESID 43 (F): CB 39.733 39.733 39.118 0.615 RESID 43 (F): H 8.656 8.656 7.213 1.443 RESID 44 (L): N 119.965 119.965 118.384 1.581 RESID 44 (L): HA 3.430 3.430 3.662 -0.232 RESID 44 (L): C 180.537 180.537 178.922 1.615 RESID 44 (L): CA 57.716 57.716 57.750 -0.034 RESID 44 (L): CB 41.225 41.225 40.756 0.469 RESID 44 (L): H 8.702 8.702 8.617 0.085 RESID 45 (M): N 118.100 118.100 118.451 -0.351 RESID 45 (M): HA 4.117 4.117 4.047 0.070 RESID 45 (M): C 178.274 178.274 178.738 -0.464 RESID 45 (M): CA 58.421 58.421 59.341 -0.920 RESID 45 (M): CB 32.268 32.268 32.726 -0.458 RESID 45 (M): H 7.829 7.829 7.793 0.036 RESID 46 (L): N 123.359 123.359 118.912 4.447 RESID 46 (L): HA 3.842 3.842 3.614 0.228 RESID 46 (L): C 176.531 176.531 178.568 -2.037 RESID 46 (L): CA 57.618 57.618 57.553 0.065 RESID 46 (L): CB 41.793 41.793 40.345 1.448 RESID 46 (L): H 7.659 7.659 7.535 0.124 RESID 47 (R): N 118.271 118.271 117.734 0.537 RESID 47 (R): HA 2.751 2.751 3.572 -0.821 RESID 47 (R): C 178.363 178.363 177.868 0.495 RESID 47 (R): CA 58.004 58.004 59.336 -1.332 RESID 47 (R): CB 30.107 30.107 29.703 0.404 RESID 47 (R): H 7.955 7.955 7.499 0.456 RESID 48 (H): N 117.915 117.915 118.934 -1.019 RESID 48 (H): HA 4.225 4.225 4.025 0.200 RESID 48 (H): C 177.097 177.097 177.655 -0.558 RESID 48 (H): CA 59.311 59.311 59.363 -0.052 RESID 48 (H): CB 30.578 30.578 29.820 0.758 RESID 48 (H): H 7.609 7.609 8.143 -0.534 RESID 49 (R): N 116.831 116.831 118.178 -1.347 RESID 49 (R): HA 3.978 3.978 3.883 0.095 RESID 49 (R): C 179.242 179.242 178.758 0.484 RESID 49 (R): CA 59.059 59.059 59.340 -0.281 RESID 49 (R): CB 28.690 28.690 30.010 -1.320 RESID 49 (R): H 7.980 7.980 8.598 -0.618 RESID 50 (A): N 122.916 122.916 122.220 0.696 RESID 50 (A): HA 3.980 3.980 4.117 -0.137 RESID 50 (A): C 181.207 181.207 179.615 1.592 RESID 50 (A): CA 55.041 55.041 54.822 0.219 RESID 50 (A): CB 19.192 19.192 18.467 0.725 RESID 50 (A): H 8.734 8.734 7.664 1.070 RESID 51 (A): N 122.005 122.005 120.754 1.251 RESID 51 (A): HA 4.113 4.113 4.109 0.004 RESID 51 (A): C 179.033 179.033 179.386 -0.353 RESID 51 (A): CA 54.582 54.582 54.506 0.076 RESID 51 (A): CB 18.019 18.019 18.832 -0.813 RESID 51 (A): H 7.861 7.861 8.101 -0.240 RESID 52 (L): N 117.205 117.205 117.003 0.202 RESID 52 (L): HA 4.258 4.258 4.360 -0.102 RESID 52 (L): C 177.842 177.842 178.450 -0.608 RESID 52 (L): CA 54.623 54.623 56.410 -1.787 RESID 52 (L): CB 41.609 41.609 42.646 -1.037 RESID 52 (L): H 7.277 7.277 8.483 -1.206 RESID 53 (G): N 105.824 105.824 102.335 3.489 RESID 53 (G): C 174.745 174.745 173.398 1.347 RESID 53 (G): CA 45.523 45.523 44.971 0.552 RESID 53 (G): H 7.616 7.616 7.822 -0.206 RESID 54 (A): N 122.086 122.086 123.834 -1.748 RESID 54 (A): HA 4.227 4.227 4.563 -0.336 RESID 54 (A): C 178.035 178.035 176.229 1.806 RESID 54 (A): CA 53.440 53.440 51.441 1.999 RESID 54 (A): CB 19.725 19.725 20.218 -0.492 RESID 54 (A): H 7.637 7.637 7.731 -0.094 RESID 55 (D): N 118.303 118.303 121.384 -3.081 RESID 55 (D): HA 4.746 4.746 4.649 0.097 RESID 55 (D): C 176.129 176.129 175.045 1.084 RESID 55 (D): CA 52.995 52.995 52.582 0.413 RESID 55 (D): CB 41.342 41.342 41.706 -0.364 RESID 55 (D): H 8.540 8.540 8.451 0.089 RESID 56 (D): N 116.381 116.381 120.967 -4.586 RESID 56 (D): HA 4.613 4.613 4.502 0.111 RESID 56 (D): C 175.638 175.638 177.301 -1.663 RESID 56 (D): CA 53.529 53.529 54.229 -0.700 RESID 56 (D): CB 42.053 42.053 42.849 -0.796 RESID 56 (D): H 7.469 7.469 8.133 -0.664 RESID 57 (N): N 118.913 118.913 120.943 -2.030 RESID 57 (N): HA 4.331 4.331 4.508 -0.177 RESID 57 (N): C 176.963 176.963 177.089 -0.126 RESID 57 (N): CA 57.354 57.354 55.327 2.027 RESID 57 (N): CB 39.296 39.296 39.175 0.121 RESID 57 (N): H 9.033 9.033 8.642 0.391 RESID 58 (D): N 117.610 117.610 121.244 -3.634 RESID 58 (D): HA 4.485 4.485 4.412 0.073 RESID 58 (D): C 178.944 178.944 178.111 0.833 RESID 58 (D): CA 57.621 57.621 57.727 -0.106 RESID 58 (D): CB 40.007 40.007 40.652 -0.645 RESID 58 (D): H 8.519 8.519 8.407 0.112 RESID 59 (A): N 126.800 126.800 122.305 4.495 RESID 59 (A): HA 3.978 3.978 4.103 -0.125 RESID 59 (A): C 178.974 178.974 179.175 -0.201 RESID 59 (A): CA 55.752 55.752 55.234 0.518 RESID 59 (A): CB 19.103 19.103 18.744 0.359 RESID 59 (A): H 8.067 8.067 7.660 0.407 RESID 60 (V): N 119.673 119.673 115.911 3.762 RESID 60 (V): HA 3.589 3.589 3.685 -0.096 RESID 60 (V): C 179.934 179.934 177.683 2.251 RESID 60 (V): CA 66.745 66.745 66.226 0.519 RESID 60 (V): CB 32.121 32.121 31.487 0.634 RESID 61 (K): N 119.673 119.673 121.030 -1.357 RESID 61 (K): HA 4.202 4.202 4.107 0.095 RESID 61 (K): C 180.135 180.135 178.981 1.154 RESID 61 (K): CA 59.437 59.437 59.405 0.032 RESID 61 (K): CB 32.357 32.357 32.163 0.194 RESID 61 (K): H 8.383 8.383 8.676 -0.293 RESID 62 (F): N 122.324 122.324 122.630 -0.306 RESID 62 (F): HA 4.334 4.334 4.290 0.044 RESID 62 (F): C 177.038 177.038 177.080 -0.042 RESID 62 (F): CA 62.691 62.691 61.514 1.177 RESID 62 (F): CB 39.207 39.207 39.324 -0.117 RESID 62 (F): H 8.510 8.510 8.185 0.325 RESID 63 (R): N 119.741 119.741 119.984 -0.243 RESID 63 (R): HA 4.074 4.074 3.954 0.120 RESID 63 (R): C 178.586 178.586 178.515 0.071 RESID 63 (R): CA 61.179 61.179 59.316 1.863 RESID 63 (R): CB 30.756 30.756 29.554 1.202 RESID 63 (R): H 8.724 8.724 8.914 -0.190 RESID 64 (S): N 113.962 113.962 115.261 -1.299 RESID 64 (S): HA 4.324 4.324 4.229 0.095 RESID 64 (S): C 177.297 177.297 176.279 1.018 RESID 64 (S): CA 61.550 61.550 62.324 -0.774 RESID 64 (S): CB 62.316 62.316 62.895 -0.579 RESID 64 (S): H 8.224 8.224 8.618 -0.394 RESID 65 (W): N 123.490 123.490 122.460 1.030 RESID 65 (W): HA 4.153 4.153 4.508 -0.355 RESID 65 (W): C 178.318 178.318 178.417 -0.099 RESID 65 (W): CA 61.712 61.712 60.349 1.363 RESID 65 (W): CB 27.287 27.287 29.710 -2.423 RESID 65 (W): H 8.054 8.054 7.967 0.087 RESID 66 (W): N 122.351 122.351 120.751 1.600 RESID 66 (W): HA 3.088 3.088 3.176 -0.088 RESID 66 (W): C 178.959 178.959 176.479 2.480 RESID 66 (W): CA 60.253 60.253 58.844 1.409 RESID 66 (W): CB 29.510 29.510 29.517 -0.007 RESID 66 (W): H 9.333 9.333 8.867 0.466 RESID 67 (N): N 115.529 115.529 115.798 -0.269 RESID 67 (N): HA 4.376 4.376 4.577 -0.201 RESID 67 (N): C 176.591 176.591 175.463 1.128 RESID 67 (N): CA 55.308 55.308 55.135 0.173 RESID 67 (N): CB 38.495 38.495 38.770 -0.275 RESID 67 (N): H 8.586 8.586 8.387 0.199 RESID 68 (S): N 114.677 114.677 113.695 0.982 RESID 68 (S): HA 4.332 4.332 4.383 -0.051 RESID 68 (S): C 174.581 174.581 174.422 0.159 RESID 68 (S): CA 59.578 59.578 59.964 -0.386 RESID 68 (S): CB 63.670 63.670 63.770 -0.100 RESID 68 (S): H 7.600 7.600 7.468 0.132 RESID 69 (R): N 121.618 121.618 119.180 2.438 RESID 69 (R): HA 3.879 3.879 4.379 -0.500 RESID 69 (R): C 176.963 176.963 177.053 -0.090 RESID 69 (R): CA 57.087 57.087 57.342 -0.254 RESID 69 (R): CB 29.955 29.955 30.771 -0.817 RESID 69 (R): H 6.992 6.992 7.049 -0.057 RESID 70 (T): N 114.140 114.140 113.753 0.387 RESID 70 (T): HA 4.030 4.030 4.066 -0.036 RESID 70 (T): C 174.506 174.506 174.659 -0.153 RESID 70 (T): CA 62.513 62.513 62.524 -0.011 RESID 70 (T): CB 69.378 69.378 69.698 -0.320 RESID 71 (K): N 123.490 123.490 116.084 7.406 RESID 71 (K): HA 4.187 4.187 3.820 0.367 RESID 71 (K): C 176.531 176.531 175.670 0.861 RESID 71 (K): CA 56.286 56.286 57.199 -0.913 RESID 71 (K): CB 32.624 32.624 30.744 1.880 RESID 71 (K): H 8.051 8.051 7.753 0.298 RESID 72 (M): N 121.388 121.388 114.310 7.078 RESID 72 (M): HA 4.376 4.376 4.324 0.052 RESID 72 (M): C 176.115 176.115 175.111 1.004 RESID 72 (M): CA 55.397 55.397 57.387 -1.990 RESID 72 (M): CB 32.446 32.446 31.894 0.552 RESID 72 (M): H 8.305 8.305 7.522 0.783 RESID 73 (A): N 124.890 124.890 122.083 2.807 RESID 73 (A): HA 4.229 4.229 4.638 -0.409 RESID 73 (A): C 177.499 177.499 176.157 1.342 RESID 73 (A): CA 52.639 52.639 52.097 0.542 RESID 73 (A): CB 19.103 19.103 20.230 -1.127 RESID 73 (A): H 8.272 8.272 8.208 0.064 RESID 74 (N): N 117.940 117.940 124.176 -6.236 RESID 74 (N): HA 4.630 4.630 4.477 0.153 RESID 74 (N): C 174.893 174.893 175.000 -0.107 RESID 74 (N): CA 53.084 53.084 53.605 -0.521 RESID 74 (N): CB 39.118 39.118 37.707 1.411 RESID 74 (N): H 8.408 8.408 9.022 -0.614 RESID 75 (D): N 120.439 120.439 116.102 4.337 RESID 75 (D): HA 4.542 4.542 4.232 0.310 RESID 75 (D): C 175.861 175.861 174.820 1.041 RESID 75 (D): CA 54.240 54.240 55.590 -1.350 RESID 75 (D): CB 41.075 41.075 39.890 1.185 RESID 75 (D): H 8.298 8.298 8.653 -0.355 N HA C CA CB H RESID 12 (Y): 4.138 -0.566 1.750 1.588 -2.111 0.249 RESID 13 (R): 3.928 -0.162 1.301 0.290 -2.260 -0.297 RESID 14 (G): -2.083 ----- -0.085 -0.445 ----- -0.855 RESID 15 (R): 3.358 -0.162 0.871 1.775 0.907 0.690 RESID 16 (G): 0.684 ----- -0.998 0.067 ----- -0.125 RESID 17 (V): 3.990 0.070 -1.184 -0.935 0.627 ----- RESID 18 (A): -0.950 0.227 0.397 0.410 0.317 -0.032 RESID 19 (L): 5.041 0.581 1.214 -0.928 1.707 0.520 RESID 20 (T): 0.594 0.181 2.426 0.183 0.429 ----- RESID 21 (D): -4.026 0.193 0.501 -0.930 -0.982 0.059 RESID 22 (D): -1.776 0.104 0.637 0.181 -0.867 -0.014 RESID 23 (E): 1.061 -0.005 -0.365 0.135 1.312 -0.709 RESID 24 (Y): -0.111 0.415 0.050 1.060 -0.147 0.660 RESID 25 (D): 0.814 0.074 0.166 -0.046 -0.737 0.527 RESID 26 (E): 2.733 -0.041 -1.224 0.919 1.476 -0.243 RESID 27 (W): 0.197 -0.011 0.586 -0.928 2.207 0.292 RESID 28 (R): -0.290 -0.013 1.297 -0.981 0.266 0.542 RESID 29 (E): 1.873 -0.046 0.509 -0.181 -0.298 0.955 RESID 30 (H): 2.346 -1.216 -1.253 0.772 -2.308 0.068 RESID 31 (N): -0.167 0.001 1.168 -0.895 -1.371 -0.850 RESID 32 (A): -0.653 0.117 0.424 -0.212 -0.154 0.707 RESID 33 (S): -2.115 -0.070 ----- -0.049 0.162 -0.082 RESID 34 (R): ----- 0.119 -1.019 1.287 ----- ----- RESID 35 (K): 1.530 -0.064 -0.379 -0.035 -0.726 -0.172 RESID 36 (L): 2.727 0.047 -0.791 0.178 3.130 1.144 RESID 37 (D): 0.888 -0.425 0.514 -0.646 -0.523 0.473 RESID 38 (L): -3.157 -0.402 4.206 1.640 -2.382 -0.922 RESID 39 (S): 6.560 -0.366 -0.149 0.050 0.375 1.398 RESID 40 (V): -0.003 0.507 0.366 1.242 -0.372 ----- RESID 41 (E): -0.743 0.044 0.924 0.134 0.406 0.306 RESID 42 (D): 1.803 0.097 1.448 -0.463 -0.145 -0.521 RESID 43 (F): 2.426 -0.108 -0.853 0.328 0.615 1.443 RESID 44 (L): 1.581 -0.232 1.615 -0.034 0.469 0.085 RESID 45 (M): -0.351 0.070 -0.464 -0.920 -0.458 0.036 RESID 46 (L): 4.447 0.228 -2.037 0.065 1.448 0.124 RESID 47 (R): 0.537 -0.821 0.495 -1.332 0.404 0.456 RESID 48 (H): -1.019 0.200 -0.558 -0.052 0.758 -0.534 RESID 49 (R): -1.347 0.095 0.484 -0.281 -1.320 -0.618 RESID 50 (A): 0.696 -0.137 1.592 0.219 0.725 1.070 RESID 51 (A): 1.251 0.004 -0.353 0.076 -0.813 -0.240 RESID 52 (L): 0.202 -0.102 -0.608 -1.787 -1.037 -1.206 RESID 53 (G): 3.489 ----- 1.347 0.552 ----- -0.206 RESID 54 (A): -1.748 -0.336 1.806 1.999 -0.492 -0.094 RESID 55 (D): -3.081 0.097 1.084 0.413 -0.364 0.089 RESID 56 (D): -4.586 0.111 -1.663 -0.700 -0.796 -0.664 RESID 57 (N): -2.030 -0.177 -0.126 2.027 0.121 0.391 RESID 58 (D): -3.634 0.073 0.833 -0.106 -0.645 0.112 RESID 59 (A): 4.495 -0.125 -0.201 0.518 0.359 0.407 RESID 60 (V): 3.762 -0.096 2.251 0.519 0.634 ----- RESID 61 (K): -1.357 0.095 1.154 0.032 0.194 -0.293 RESID 62 (F): -0.306 0.044 -0.042 1.177 -0.117 0.325 RESID 63 (R): -0.243 0.120 0.071 1.863 1.202 -0.190 RESID 64 (S): -1.299 0.095 1.018 -0.774 -0.579 -0.394 RESID 65 (W): 1.030 -0.355 -0.099 1.363 -2.423 0.087 RESID 66 (W): 1.600 -0.088 2.480 1.409 -0.007 0.466 RESID 67 (N): -0.269 -0.201 1.128 0.173 -0.275 0.199 RESID 68 (S): 0.982 -0.051 0.159 -0.386 -0.100 0.132 RESID 69 (R): 2.438 -0.500 -0.090 -0.254 -0.817 -0.057 RESID 70 (T): 0.387 -0.036 -0.153 -0.011 -0.320 ----- RESID 71 (K): 7.406 0.367 0.861 -0.913 1.880 0.298 RESID 72 (M): 7.078 0.052 1.004 -1.990 0.552 0.783 RESID 73 (A): 2.807 -0.409 1.342 0.542 -1.127 0.064 RESID 74 (N): -6.236 0.153 -0.107 -0.521 1.411 -0.614 RESID 75 (D): 4.337 0.310 1.041 -1.350 1.185 -0.355 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 64 Average Difference: -0.811 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 68 Average Difference: 0.029 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 64 Average Difference: -0.461 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 65 Average Difference: -0.123 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 61 Average Difference: 0.052 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 58 Average Difference: -0.084 +/- 0.564 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 11 (T): N 114.405 114.405 113.204 1.201 RESID 11 (T): HA 4.246 4.246 4.242 0.004 RESID 11 (T): C 174.586 174.586 173.054 1.532 RESID 11 (T): CA 62.246 62.246 60.713 1.533 RESID 11 (T): CB 69.310 69.310 70.151 -0.841 RESID 12 (Y): N 123.008 123.008 119.034 3.974 RESID 12 (Y): HA 4.395 4.395 4.884 -0.489 RESID 12 (Y): C 176.070 176.070 174.426 1.644 RESID 12 (Y): CA 58.510 58.510 56.884 1.626 RESID 12 (Y): CB 38.584 38.584 40.767 -2.183 RESID 12 (Y): H 8.274 8.274 8.105 0.169 RESID 13 (R): N 123.852 123.852 119.354 4.498 RESID 13 (R): HA 4.250 4.250 4.443 -0.193 RESID 13 (R): C 176.829 176.829 175.251 1.578 RESID 13 (R): CA 56.375 56.375 56.185 0.190 RESID 13 (R): CB 30.489 30.489 32.991 -2.502 RESID 13 (R): H 8.371 8.371 8.466 -0.095 RESID 14 (G): N 108.394 108.394 108.975 -0.581 RESID 14 (G): C 173.911 173.911 173.322 0.589 RESID 14 (G): CA 45.167 45.167 45.860 -0.693 RESID 14 (G): H 7.646 7.646 8.520 -0.874 RESID 15 (R): N 121.238 121.238 117.800 3.438 RESID 15 (R): HA 4.266 4.266 4.586 -0.320 RESID 15 (R): C 177.053 177.053 176.456 0.597 RESID 15 (R): CA 56.286 56.286 54.963 1.323 RESID 15 (R): CB 30.578 30.578 30.665 -0.087 RESID 15 (R): H 8.568 8.568 7.877 0.691 RESID 16 (G): N 110.085 110.085 108.397 1.688 RESID 16 (G): C 173.911 173.911 173.999 -0.088 RESID 16 (G): CA 45.523 45.523 44.995 0.528 RESID 16 (G): H 8.525 8.525 8.532 -0.007 RESID 17 (V): N 119.300 119.300 118.748 0.552 RESID 17 (V): HA 4.049 4.049 4.191 -0.142 RESID 17 (V): C 175.147 175.147 175.448 -0.301 RESID 17 (V): CA 61.890 61.890 62.351 -0.461 RESID 17 (V): CB 32.713 32.713 31.774 0.939 RESID 18 (A): N 128.131 128.131 129.194 -1.063 RESID 18 (A): HA 4.334 4.334 3.870 0.464 RESID 18 (A): C 177.082 177.082 177.242 -0.160 RESID 18 (A): CA 52.016 52.016 51.899 0.117 RESID 18 (A): CB 19.014 19.014 18.790 0.224 RESID 18 (A): H 8.367 8.367 8.592 -0.225 RESID 19 (L): N 122.503 122.503 117.456 5.047 RESID 19 (L): HA 4.638 4.638 3.959 0.679 RESID 19 (L): C 177.058 177.058 175.629 1.429 RESID 19 (L): CA 54.596 54.596 57.263 -2.667 RESID 19 (L): CB 43.832 43.832 41.130 2.702 RESID 19 (L): H 8.160 8.160 7.895 0.265 RESID 20 (T): N 115.199 115.199 108.426 6.773 RESID 20 (T): HA 4.524 4.524 4.612 -0.088 RESID 20 (T): C 177.950 177.950 173.880 4.070 RESID 20 (T): CA 61.001 61.001 60.704 0.297 RESID 20 (T): CB 70.697 70.697 70.955 -0.258 RESID 21 (D): N 121.413 121.413 119.008 2.405 RESID 21 (D): HA 4.516 4.516 4.529 -0.013 RESID 21 (D): C 178.378 178.378 177.714 0.664 RESID 21 (D): CA 57.798 57.798 57.171 0.627 RESID 21 (D): CB 39.918 39.918 41.401 -1.483 RESID 21 (D): H 8.962 8.962 8.645 0.317 RESID 22 (D): N 117.981 117.981 118.210 -0.229 RESID 22 (D): HA 4.556 4.556 4.562 -0.006 RESID 22 (D): C 178.869 178.869 178.420 0.449 RESID 22 (D): CA 57.709 57.709 56.761 0.948 RESID 22 (D): CB 40.274 40.274 41.261 -0.987 RESID 22 (D): H 8.467 8.467 8.285 0.182 RESID 23 (E): N 120.900 120.900 120.814 0.086 RESID 23 (E): HA 4.178 4.178 4.203 -0.025 RESID 23 (E): C 178.452 178.452 178.709 -0.257 RESID 23 (E): CA 59.667 59.667 59.630 0.037 RESID 23 (E): CB 30.688 30.688 29.645 1.043 RESID 23 (E): H 7.933 7.933 8.196 -0.263 RESID 24 (Y): N 119.764 119.764 119.859 -0.095 RESID 24 (Y): HA 4.323 4.323 3.832 0.491 RESID 24 (Y): C 177.589 177.589 177.252 0.337 RESID 24 (Y): CA 62.498 62.498 61.905 0.593 RESID 24 (Y): CB 38.479 38.479 38.449 0.030 RESID 24 (Y): H 8.539 8.539 7.748 0.791 RESID 25 (D): N 119.296 119.296 117.814 1.482 RESID 25 (D): HA 4.476 4.476 4.387 0.089 RESID 25 (D): C 179.078 179.078 179.088 -0.010 RESID 25 (D): CA 57.532 57.532 57.239 0.293 RESID 25 (D): CB 40.181 40.181 40.281 -0.100 RESID 25 (D): H 8.369 8.369 8.286 0.083 RESID 26 (E): N 121.770 121.770 119.192 2.578 RESID 26 (E): HA 4.205 4.205 4.325 -0.120 RESID 26 (E): C 177.514 177.514 178.755 -1.241 RESID 26 (E): CA 59.400 59.400 57.954 1.446 RESID 26 (E): CB 30.777 30.777 29.318 1.459 RESID 26 (E): H 8.356 8.356 8.312 0.044 RESID 27 (W): N 122.248 122.248 122.352 -0.104 RESID 27 (W): HA 4.178 4.178 4.347 -0.169 RESID 27 (W): C 177.873 177.873 177.356 0.517 RESID 27 (W): CA 59.885 59.885 61.086 -1.201 RESID 27 (W): CB 30.578 30.578 28.439 2.139 RESID 27 (W): H 8.314 8.314 8.297 0.017 RESID 28 (R): N 117.274 117.274 118.100 -0.826 RESID 28 (R): HA 3.070 3.070 3.337 -0.267 RESID 28 (R): C 179.775 179.775 178.657 1.118 RESID 28 (R): CA 58.421 58.421 58.837 -0.416 RESID 28 (R): CB 29.734 29.734 29.506 0.228 RESID 28 (R): H 7.974 7.974 7.256 0.718 RESID 29 (E): N 121.770 121.770 119.500 2.270 RESID 29 (E): HA 4.049 4.049 4.107 -0.058 RESID 29 (E): C 178.720 178.720 178.270 0.450 RESID 29 (E): CA 58.955 58.955 59.001 -0.046 RESID 29 (E): CB 29.511 29.511 29.796 -0.285 RESID 29 (E): H 8.591 8.591 7.693 0.898 RESID 30 (H): N 121.863 121.863 119.307 2.556 RESID 30 (H): HA 3.135 3.135 4.379 -1.244 RESID 30 (H): C 176.308 176.308 177.641 -1.333 RESID 30 (H): CA 60.253 60.253 59.478 0.775 RESID 30 (H): CB 27.869 27.869 30.087 -2.218 RESID 30 (H): H 8.723 8.723 8.544 0.179 RESID 31 (N): N 117.257 117.257 118.030 -0.773 RESID 31 (N): HA 4.056 4.056 4.060 -0.004 RESID 31 (N): C 178.035 178.035 177.029 1.006 RESID 31 (N): CA 55.179 55.179 56.694 -1.515 RESID 31 (N): CB 36.823 36.823 37.828 -1.005 RESID 31 (N): H 7.405 7.405 8.138 -0.733 RESID 32 (A): N 120.650 120.650 122.044 -1.394 RESID 32 (A): HA 4.065 4.065 3.974 0.091 RESID 32 (A): C 180.463 180.463 180.104 0.359 RESID 32 (A): CA 54.685 54.685 54.997 -0.312 RESID 32 (A): CB 18.213 18.213 18.336 -0.123 RESID 32 (A): H 7.905 7.905 7.302 0.603 RESID 33 (S): N 112.890 112.890 114.959 -2.069 RESID 33 (S): HA 4.205 4.205 4.321 -0.116 RESID 33 (S): CA 61.074 61.074 60.804 0.270 RESID 33 (S): CB 63.834 63.834 63.713 0.121 RESID 33 (S): H 8.569 8.569 8.633 -0.064 RESID 34 (R): HA 4.161 4.161 4.116 0.045 RESID 34 (R): C 174.641 174.641 175.742 -1.101 RESID 34 (R): CA 56.019 56.019 54.701 1.318 RESID 35 (K): N 117.509 117.509 116.890 0.619 RESID 35 (K): HA 3.888 3.888 3.986 -0.098 RESID 35 (K): C 175.501 175.501 175.634 -0.133 RESID 35 (K): CA 57.087 57.087 56.823 0.264 RESID 35 (K): CB 28.710 28.710 29.444 -0.734 RESID 35 (K): H 7.492 7.492 7.777 -0.285 RESID 36 (L): N 118.727 118.727 114.951 3.776 RESID 36 (L): HA 4.595 4.595 4.650 -0.055 RESID 36 (L): C 175.281 175.281 175.163 0.118 RESID 36 (L): CA 52.791 52.791 53.011 -0.220 RESID 36 (L): CB 46.374 46.374 44.090 2.284 RESID 36 (L): H 8.165 8.165 7.778 0.387 RESID 37 (D): N 121.035 121.035 119.094 1.941 RESID 37 (D): HA 4.740 4.740 4.713 0.027 RESID 37 (D): C 175.921 175.921 175.894 0.027 RESID 37 (D): CA 52.791 52.791 52.931 -0.140 RESID 37 (D): CB 41.300 41.300 41.386 -0.086 RESID 37 (D): H 8.403 8.403 8.290 0.113 RESID 38 (L): N 119.070 119.070 117.396 1.674 RESID 38 (L): HA 4.661 4.661 4.443 0.218 RESID 38 (L): C 180.209 180.209 176.676 3.533 RESID 38 (L): CA 55.308 55.308 55.396 -0.088 RESID 38 (L): CB 43.210 43.210 42.690 0.520 RESID 38 (L): H 7.515 7.515 7.558 -0.043 RESID 39 (S): N 122.093 122.093 117.449 4.644 RESID 39 (S): HA 4.663 4.663 4.852 -0.189 RESID 39 (S): C 174.730 174.730 175.590 -0.860 RESID 39 (S): CA 57.343 57.343 57.508 -0.165 RESID 39 (S): CB 64.879 64.879 64.385 0.494 RESID 39 (S): H 9.706 9.706 8.614 1.092 RESID 40 (V): N 122.917 122.917 123.077 -0.160 RESID 40 (V): HA 2.668 2.668 2.275 0.393 RESID 40 (V): C 177.187 177.187 177.155 0.032 RESID 40 (V): CA 66.372 66.372 65.419 0.952 RESID 40 (V): CB 30.853 30.853 31.087 -0.234 RESID 41 (E): N 118.661 118.661 119.440 -0.779 RESID 41 (E): HA 3.815 3.815 3.812 0.003 RESID 41 (E): C 179.108 179.108 178.441 0.667 RESID 41 (E): CA 60.734 60.734 60.571 0.163 RESID 41 (E): CB 28.888 28.888 28.816 0.073 RESID 41 (E): H 8.725 8.725 8.647 0.078 RESID 42 (D): N 120.291 120.291 118.676 1.615 RESID 42 (D): HA 4.424 4.424 4.336 0.088 RESID 42 (D): C 179.703 179.703 178.246 1.457 RESID 42 (D): CA 57.443 57.443 58.163 -0.720 RESID 42 (D): CB 40.007 40.007 40.244 -0.237 RESID 42 (D): H 7.979 7.979 8.467 -0.488 RESID 43 (F): N 123.091 123.091 120.491 2.600 RESID 43 (F): HA 4.010 4.010 4.084 -0.074 RESID 43 (F): C 175.459 175.459 176.357 -0.898 RESID 43 (F): CA 61.148 61.148 60.797 0.351 RESID 43 (F): CB 39.733 39.733 39.030 0.703 RESID 43 (F): H 8.656 8.656 7.254 1.402 RESID 44 (L): N 119.965 119.965 118.016 1.949 RESID 44 (L): HA 3.430 3.430 3.678 -0.248 RESID 44 (L): C 180.537 180.537 178.949 1.588 RESID 44 (L): CA 57.716 57.716 57.520 0.196 RESID 44 (L): CB 41.225 41.225 40.783 0.442 RESID 44 (L): H 8.702 8.702 8.541 0.161 RESID 45 (M): N 118.100 118.100 118.729 -0.629 RESID 45 (M): HA 4.117 4.117 4.095 0.022 RESID 45 (M): C 178.274 178.274 178.699 -0.425 RESID 45 (M): CA 58.421 58.421 59.388 -0.967 RESID 45 (M): CB 32.268 32.268 32.673 -0.405 RESID 45 (M): H 7.829 7.829 7.896 -0.067 RESID 46 (L): N 123.359 123.359 118.996 4.363 RESID 46 (L): HA 3.842 3.842 3.696 0.146 RESID 46 (L): C 176.531 176.531 178.833 -2.302 RESID 46 (L): CA 57.618 57.618 57.579 0.039 RESID 46 (L): CB 41.793 41.793 40.479 1.314 RESID 46 (L): H 7.659 7.659 7.674 -0.015 RESID 47 (R): N 118.271 118.271 118.161 0.110 RESID 47 (R): HA 2.751 2.751 3.629 -0.878 RESID 47 (R): C 178.363 178.363 177.874 0.489 RESID 47 (R): CA 58.004 58.004 59.424 -1.420 RESID 47 (R): CB 30.107 30.107 29.889 0.218 RESID 47 (R): H 7.955 7.955 7.799 0.156 RESID 48 (H): N 117.915 117.915 118.909 -0.994 RESID 48 (H): HA 4.225 4.225 4.070 0.155 RESID 48 (H): C 177.097 177.097 177.807 -0.710 RESID 48 (H): CA 59.311 59.311 59.307 0.004 RESID 48 (H): CB 30.578 30.578 29.709 0.869 RESID 48 (H): H 7.609 7.609 7.808 -0.199 RESID 49 (R): N 116.831 116.831 118.246 -1.415 RESID 49 (R): HA 3.978 3.978 3.899 0.079 RESID 49 (R): C 179.242 179.242 178.739 0.503 RESID 49 (R): CA 59.059 59.059 59.557 -0.499 RESID 49 (R): CB 28.690 28.690 29.982 -1.292 RESID 49 (R): H 7.980 7.980 8.525 -0.545 RESID 50 (A): N 122.916 122.916 122.520 0.396 RESID 50 (A): HA 3.980 3.980 4.141 -0.161 RESID 50 (A): C 181.207 181.207 179.369 1.838 RESID 50 (A): CA 55.041 55.041 54.778 0.263 RESID 50 (A): CB 19.192 19.192 18.461 0.731 RESID 50 (A): H 8.734 8.734 7.583 1.151 RESID 51 (A): N 122.005 122.005 120.094 1.911 RESID 51 (A): HA 4.113 4.113 4.080 0.033 RESID 51 (A): C 179.033 179.033 179.251 -0.218 RESID 51 (A): CA 54.582 54.582 54.574 0.008 RESID 51 (A): CB 18.019 18.019 18.965 -0.946 RESID 51 (A): H 7.861 7.861 8.073 -0.212 RESID 52 (L): N 117.205 117.205 117.055 0.150 RESID 52 (L): HA 4.258 4.258 4.454 -0.196 RESID 52 (L): C 177.842 177.842 178.305 -0.463 RESID 52 (L): CA 54.623 54.623 56.133 -1.510 RESID 52 (L): CB 41.609 41.609 42.877 -1.268 RESID 52 (L): H 7.277 7.277 8.373 -1.096 RESID 53 (G): N 105.824 105.824 103.255 2.569 RESID 53 (G): C 174.745 174.745 173.037 1.708 RESID 53 (G): CA 45.523 45.523 45.185 0.338 RESID 53 (G): H 7.616 7.616 7.808 -0.192 RESID 54 (A): N 122.086 122.086 123.198 -1.112 RESID 54 (A): HA 4.227 4.227 4.673 -0.446 RESID 54 (A): C 178.035 178.035 175.783 2.252 RESID 54 (A): CA 53.440 53.440 51.110 2.330 RESID 54 (A): CB 19.725 19.725 21.064 -1.339 RESID 54 (A): H 7.637 7.637 8.120 -0.483 RESID 55 (D): N 118.303 118.303 122.193 -3.890 RESID 55 (D): HA 4.746 4.746 4.773 -0.027 RESID 55 (D): C 176.129 176.129 175.104 1.025 RESID 55 (D): CA 52.995 52.995 53.523 -0.527 RESID 55 (D): CB 41.342 41.342 42.284 -0.942 RESID 55 (D): H 8.540 8.540 8.497 0.043 RESID 56 (D): N 116.381 116.381 121.374 -4.993 RESID 56 (D): HA 4.613 4.613 4.543 0.070 RESID 56 (D): C 175.638 175.638 177.702 -2.064 RESID 56 (D): CA 53.529 53.529 54.497 -0.968 RESID 56 (D): CB 42.053 42.053 41.930 0.123 RESID 56 (D): H 7.469 7.469 8.070 -0.601 RESID 57 (N): N 118.913 118.913 125.014 -6.101 RESID 57 (N): HA 4.331 4.331 4.350 -0.019 RESID 57 (N): C 176.963 176.963 176.789 0.174 RESID 57 (N): CA 57.354 57.354 56.235 1.119 RESID 57 (N): CB 39.296 39.296 38.028 1.268 RESID 57 (N): H 9.033 9.033 8.865 0.168 RESID 58 (D): N 117.610 117.610 121.847 -4.237 RESID 58 (D): HA 4.485 4.485 4.460 0.025 RESID 58 (D): C 178.944 178.944 178.243 0.701 RESID 58 (D): CA 57.621 57.621 57.568 0.053 RESID 58 (D): CB 40.007 40.007 40.517 -0.510 RESID 58 (D): H 8.519 8.519 8.139 0.380 RESID 59 (A): N 126.800 126.800 122.352 4.448 RESID 59 (A): HA 3.978 3.978 4.087 -0.109 RESID 59 (A): C 178.974 178.974 179.325 -0.351 RESID 59 (A): CA 55.752 55.752 55.290 0.462 RESID 59 (A): CB 19.103 19.103 18.461 0.642 RESID 59 (A): H 8.067 8.067 7.977 0.090 RESID 60 (V): N 119.673 119.673 116.078 3.595 RESID 60 (V): HA 3.589 3.589 3.721 -0.132 RESID 60 (V): C 179.934 179.934 177.553 2.381 RESID 60 (V): CA 66.745 66.745 66.126 0.619 RESID 60 (V): CB 32.121 32.121 31.695 0.426 RESID 61 (K): N 119.673 119.673 121.148 -1.475 RESID 61 (K): HA 4.202 4.202 4.116 0.086 RESID 61 (K): C 180.135 180.135 179.038 1.097 RESID 61 (K): CA 59.437 59.437 59.374 0.063 RESID 61 (K): CB 32.357 32.357 32.198 0.159 RESID 61 (K): H 8.383 8.383 8.495 -0.112 RESID 62 (F): N 122.324 122.324 122.768 -0.444 RESID 62 (F): HA 4.334 4.334 4.255 0.079 RESID 62 (F): C 177.038 177.038 176.930 0.108 RESID 62 (F): CA 62.691 62.691 61.594 1.097 RESID 62 (F): CB 39.207 39.207 39.288 -0.081 RESID 62 (F): H 8.510 8.510 8.400 0.110 RESID 63 (R): N 119.741 119.741 119.915 -0.174 RESID 63 (R): HA 4.074 4.074 3.925 0.149 RESID 63 (R): C 178.586 178.586 178.522 0.064 RESID 63 (R): CA 61.179 61.179 59.507 1.672 RESID 63 (R): CB 30.756 30.756 29.627 1.129 RESID 63 (R): H 8.724 8.724 8.845 -0.121 RESID 64 (S): N 113.962 113.962 115.505 -1.543 RESID 64 (S): HA 4.324 4.324 4.244 0.080 RESID 64 (S): C 177.297 177.297 176.286 1.011 RESID 64 (S): CA 61.550 61.550 62.105 -0.555 RESID 64 (S): CB 62.316 62.316 62.798 -0.482 RESID 64 (S): H 8.224 8.224 8.684 -0.460 RESID 65 (W): N 123.490 123.490 123.023 0.467 RESID 65 (W): HA 4.153 4.153 4.468 -0.315 RESID 65 (W): C 178.318 178.318 178.518 -0.200 RESID 65 (W): CA 61.712 61.712 60.522 1.190 RESID 65 (W): CB 27.287 27.287 29.570 -2.283 RESID 65 (W): H 8.054 8.054 8.146 -0.092 RESID 66 (W): N 122.351 122.351 120.612 1.739 RESID 66 (W): HA 3.088 3.088 3.129 -0.041 RESID 66 (W): C 178.959 178.959 176.743 2.216 RESID 66 (W): CA 60.253 60.253 58.954 1.299 RESID 66 (W): CB 29.510 29.510 29.457 0.053 RESID 66 (W): H 9.333 9.333 8.822 0.511 RESID 67 (N): N 115.529 115.529 115.795 -0.266 RESID 67 (N): HA 4.376 4.376 4.512 -0.136 RESID 67 (N): C 176.591 176.591 175.491 1.100 RESID 67 (N): CA 55.308 55.308 55.255 0.053 RESID 67 (N): CB 38.495 38.495 38.437 0.058 RESID 67 (N): H 8.586 8.586 8.396 0.190 RESID 68 (S): N 114.677 114.677 113.733 0.944 RESID 68 (S): HA 4.332 4.332 4.398 -0.066 RESID 68 (S): C 174.581 174.581 174.314 0.267 RESID 68 (S): CA 59.578 59.578 59.838 -0.260 RESID 68 (S): CB 63.670 63.670 63.759 -0.089 RESID 68 (S): H 7.600 7.600 7.440 0.160 RESID 69 (R): N 121.618 121.618 119.226 2.392 RESID 69 (R): HA 3.879 3.879 4.379 -0.500 RESID 69 (R): C 176.963 176.963 177.179 -0.216 RESID 69 (R): CA 57.087 57.087 57.334 -0.247 RESID 69 (R): CB 29.955 29.955 30.875 -0.920 RESID 69 (R): H 6.992 6.992 7.151 -0.159 RESID 70 (T): N 114.140 114.140 113.376 0.764 RESID 70 (T): HA 4.030 4.030 4.084 -0.054 RESID 70 (T): C 174.506 174.506 174.483 0.023 RESID 70 (T): CA 62.513 62.513 62.282 0.231 RESID 70 (T): CB 69.378 69.378 69.802 -0.424 RESID 71 (K): N 123.490 123.490 115.696 7.794 RESID 71 (K): HA 4.187 4.187 3.811 0.376 RESID 71 (K): C 176.531 176.531 175.418 1.113 RESID 71 (K): CA 56.286 56.286 57.520 -1.234 RESID 71 (K): CB 32.624 32.624 30.995 1.629 RESID 71 (K): H 8.051 8.051 7.520 0.531 RESID 72 (M): N 121.388 121.388 112.731 8.657 RESID 72 (M): HA 4.376 4.376 4.289 0.087 RESID 72 (M): C 176.115 176.115 175.811 0.304 RESID 72 (M): CA 55.397 55.397 57.279 -1.882 RESID 72 (M): CB 32.446 32.446 32.014 0.432 RESID 72 (M): H 8.305 8.305 7.496 0.809 RESID 73 (A): N 124.890 124.890 123.476 1.414 RESID 73 (A): HA 4.229 4.229 4.951 -0.722 RESID 73 (A): C 177.499 177.499 177.405 0.094 RESID 73 (A): CA 52.639 52.639 51.198 1.441 RESID 73 (A): CB 19.103 19.103 20.010 -0.907 RESID 73 (A): H 8.272 8.272 8.671 -0.399 RESID 74 (N): N 117.940 117.940 120.321 -2.381 RESID 74 (N): HA 4.630 4.630 4.400 0.230 RESID 74 (N): C 174.893 174.893 175.342 -0.449 RESID 74 (N): CA 53.084 53.084 56.186 -3.102 RESID 74 (N): CB 39.118 39.118 38.461 0.657 RESID 74 (N): H 8.408 8.408 8.951 -0.543 RESID 75 (D): N 120.439 120.439 113.245 7.194 RESID 75 (D): HA 4.542 4.542 4.587 -0.045 RESID 75 (D): C 175.861 175.861 174.507 1.354 RESID 75 (D): CA 54.240 54.240 53.255 0.985 RESID 75 (D): CB 41.075 41.075 40.688 0.387 RESID 75 (D): H 8.298 8.298 7.591 0.707 N HA C CA CB H RESID 12 (Y): 3.974 -0.489 1.644 1.626 -2.183 0.169 RESID 13 (R): 4.498 -0.193 1.578 0.190 -2.502 -0.095 RESID 14 (G): -0.581 ----- 0.589 -0.693 ----- -0.874 RESID 15 (R): 3.438 -0.320 0.597 1.323 -0.087 0.691 RESID 16 (G): 1.688 ----- -0.088 0.528 ----- -0.007 RESID 17 (V): 0.552 -0.142 -0.301 -0.461 0.939 ----- RESID 18 (A): -1.063 0.464 -0.160 0.117 0.224 -0.225 RESID 19 (L): 5.047 0.679 1.429 -2.667 2.702 0.265 RESID 20 (T): 6.773 -0.088 4.070 0.297 -0.258 ----- RESID 21 (D): 2.405 -0.013 0.664 0.627 -1.483 0.317 RESID 22 (D): -0.229 -0.006 0.449 0.948 -0.987 0.182 RESID 23 (E): 0.086 -0.025 -0.257 0.037 1.043 -0.263 RESID 24 (Y): -0.095 0.491 0.337 0.593 0.030 0.791 RESID 25 (D): 1.482 0.089 -0.010 0.293 -0.100 0.083 RESID 26 (E): 2.578 -0.120 -1.241 1.446 1.459 0.044 RESID 27 (W): -0.104 -0.169 0.517 -1.201 2.139 0.017 RESID 28 (R): -0.826 -0.267 1.118 -0.416 0.228 0.718 RESID 29 (E): 2.270 -0.058 0.450 -0.046 -0.285 0.898 RESID 30 (H): 2.556 -1.244 -1.333 0.775 -2.218 0.179 RESID 31 (N): -0.773 -0.004 1.006 -1.515 -1.005 -0.733 RESID 32 (A): -1.394 0.091 0.359 -0.312 -0.123 0.603 RESID 33 (S): -2.069 -0.116 ----- 0.270 0.121 -0.064 RESID 34 (R): ----- 0.045 -1.101 1.318 ----- ----- RESID 35 (K): 0.619 -0.098 -0.133 0.264 -0.734 -0.285 RESID 36 (L): 3.776 -0.055 0.118 -0.220 2.284 0.387 RESID 37 (D): 1.941 0.027 0.027 -0.140 -0.086 0.113 RESID 38 (L): 1.674 0.218 3.533 -0.088 0.520 -0.043 RESID 39 (S): 4.644 -0.189 -0.860 -0.165 0.494 1.092 RESID 40 (V): -0.160 0.393 0.032 0.952 -0.234 ----- RESID 41 (E): -0.779 0.003 0.667 0.163 0.073 0.078 RESID 42 (D): 1.615 0.088 1.457 -0.720 -0.237 -0.488 RESID 43 (F): 2.600 -0.074 -0.898 0.351 0.703 1.402 RESID 44 (L): 1.949 -0.248 1.588 0.196 0.442 0.161 RESID 45 (M): -0.629 0.022 -0.425 -0.967 -0.405 -0.067 RESID 46 (L): 4.363 0.146 -2.302 0.039 1.314 -0.015 RESID 47 (R): 0.110 -0.878 0.489 -1.420 0.218 0.156 RESID 48 (H): -0.994 0.155 -0.710 0.004 0.869 -0.199 RESID 49 (R): -1.415 0.079 0.503 -0.499 -1.292 -0.545 RESID 50 (A): 0.396 -0.161 1.838 0.263 0.731 1.151 RESID 51 (A): 1.911 0.033 -0.218 0.008 -0.946 -0.212 RESID 52 (L): 0.150 -0.196 -0.463 -1.510 -1.268 -1.096 RESID 53 (G): 2.569 ----- 1.708 0.338 ----- -0.192 RESID 54 (A): -1.112 -0.446 2.252 2.330 -1.339 -0.483 RESID 55 (D): -3.890 -0.027 1.025 -0.527 -0.942 0.043 RESID 56 (D): -4.993 0.070 -2.064 -0.968 0.123 -0.601 RESID 57 (N): -6.101 -0.019 0.174 1.119 1.268 0.168 RESID 58 (D): -4.237 0.025 0.701 0.053 -0.510 0.380 RESID 59 (A): 4.448 -0.109 -0.351 0.462 0.642 0.090 RESID 60 (V): 3.595 -0.132 2.381 0.619 0.426 ----- RESID 61 (K): -1.475 0.086 1.097 0.063 0.159 -0.112 RESID 62 (F): -0.444 0.079 0.108 1.097 -0.081 0.110 RESID 63 (R): -0.174 0.149 0.064 1.672 1.129 -0.121 RESID 64 (S): -1.543 0.080 1.011 -0.555 -0.482 -0.460 RESID 65 (W): 0.467 -0.315 -0.200 1.190 -2.283 -0.092 RESID 66 (W): 1.739 -0.041 2.216 1.299 0.053 0.511 RESID 67 (N): -0.266 -0.136 1.100 0.053 0.058 0.190 RESID 68 (S): 0.944 -0.066 0.267 -0.260 -0.089 0.160 RESID 69 (R): 2.392 -0.500 -0.216 -0.247 -0.920 -0.159 RESID 70 (T): 0.764 -0.054 0.023 0.231 -0.424 ----- RESID 71 (K): 7.794 0.376 1.113 -1.234 1.629 0.531 RESID 72 (M): 8.657 0.087 0.304 -1.882 0.432 0.809 RESID 73 (A): 1.414 -0.722 0.094 1.441 -0.907 -0.399 RESID 74 (N): -2.381 0.230 -0.449 -3.102 0.657 -0.543 RESID 75 (D): 7.194 -0.045 1.354 0.985 0.387 0.707 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 64 Average Difference: -1.071 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 68 Average Difference: 0.053 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 64 Average Difference: -0.466 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 65 Average Difference: -0.081 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 61 Average Difference: 0.029 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 58 Average Difference: -0.083 +/- 0.496 ppm