For BMRB entry 19163: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.417 -0.071 RESID 11 (M): C 175.801 175.801 175.472 0.329 RESID 11 (M): CA 55.614 55.614 55.456 0.157 RESID 11 (M): CB 32.925 32.925 33.048 -0.123 RESID 12 (V): N 121.226 121.226 124.428 -3.202 RESID 12 (V): HA 4.026 4.026 4.281 -0.255 RESID 12 (V): C 175.701 175.701 174.281 1.420 RESID 12 (V): CA 62.188 62.188 62.342 -0.154 RESID 12 (V): CB 32.882 32.882 32.860 0.022 RESID 12 (V): H 7.988 7.988 8.510 -0.522 RESID 13 (K): N 125.255 125.255 127.076 -1.821 RESID 13 (K): HA 4.211 4.211 4.485 -0.274 RESID 13 (K): C 176.121 176.121 175.455 0.666 RESID 13 (K): CA 56.355 56.355 56.066 0.289 RESID 13 (K): CB 33.019 33.019 32.871 0.148 RESID 13 (K): H 8.281 8.281 8.324 -0.043 RESID 14 (E): N 123.004 123.004 122.971 0.033 RESID 14 (E): HA 4.305 4.305 4.016 0.289 RESID 14 (E): C 176.107 176.107 175.357 0.750 RESID 14 (E): CA 56.343 56.343 56.434 -0.091 RESID 14 (E): CB 30.534 30.534 29.588 0.946 RESID 14 (E): H 8.424 8.424 8.567 -0.143 RESID 15 (T): N 115.895 115.895 117.560 -1.665 RESID 15 (T): HA 4.538 4.538 4.345 0.193 RESID 15 (T): C 175.233 175.233 174.272 0.961 RESID 15 (T): CA 61.981 61.981 61.860 0.121 RESID 15 (T): CB 69.865 69.865 69.347 0.519 RESID 15 (T): H 8.335 8.335 8.130 0.205 RESID 16 (T): N 116.992 116.992 115.947 1.045 RESID 16 (T): HA 4.366 4.366 4.100 0.266 RESID 16 (T): C 176.090 176.090 175.299 0.791 RESID 16 (T): CA 62.172 62.172 60.654 1.518 RESID 16 (T): CB 71.997 71.997 70.742 1.255 RESID 16 (T): H 8.798 8.798 8.250 0.548 RESID 17 (Y): N 117.617 117.617 121.095 -3.478 RESID 17 (Y): HA 4.329 4.329 4.246 0.083 RESID 17 (Y): C 177.105 177.105 177.999 -0.894 RESID 17 (Y): CA 57.577 57.577 62.417 -4.840 RESID 17 (Y): CB 37.113 37.113 37.617 -0.504 RESID 17 (Y): H 8.292 8.292 8.428 -0.136 RESID 18 (Y): N 115.048 115.048 117.466 -2.418 RESID 18 (Y): HA 3.775 3.775 4.303 -0.528 RESID 18 (Y): C 177.771 177.771 177.972 -0.201 RESID 18 (Y): CA 61.430 61.430 58.159 3.271 RESID 18 (Y): CB 36.495 36.495 37.173 -0.679 RESID 18 (Y): H 7.047 7.047 8.056 -1.009 RESID 19 (D): N 119.520 119.520 120.426 -0.906 RESID 19 (D): HA 4.406 4.406 4.408 -0.002 RESID 19 (D): C 180.128 180.128 178.684 1.444 RESID 19 (D): CA 57.475 57.475 57.426 0.049 RESID 19 (D): CB 40.659 40.659 41.122 -0.463 RESID 19 (D): H 7.685 7.685 8.018 -0.333 RESID 20 (V): N 119.772 119.772 118.665 1.107 RESID 20 (V): HA 3.608 3.608 3.720 -0.112 RESID 20 (V): C 177.026 177.026 177.445 -0.419 RESID 20 (V): CA 65.840 65.840 65.562 0.278 RESID 20 (V): CB 31.530 31.530 31.570 -0.040 RESID 20 (V): H 8.004 8.004 8.510 -0.506 RESID 21 (L): N 115.252 115.252 115.878 -0.626 RESID 21 (L): HA 4.281 4.281 4.370 -0.089 RESID 21 (L): C 175.757 175.757 177.379 -1.622 RESID 21 (L): CA 54.554 54.554 54.616 -0.062 RESID 21 (L): CB 42.869 42.869 41.876 0.993 RESID 21 (L): H 6.847 6.847 7.642 -0.795 RESID 22 (G): N 108.227 108.227 107.461 0.766 RESID 22 (G): C 175.361 175.361 174.371 0.990 RESID 22 (G): CA 46.574 46.574 45.746 0.828 RESID 22 (G): H 7.874 7.874 7.478 0.396 RESID 23 (V): N 110.675 110.675 119.100 -8.425 RESID 23 (V): HA 4.767 4.767 4.392 0.375 RESID 23 (V): C 174.674 174.674 174.705 -0.031 RESID 23 (V): CA 58.349 58.349 59.726 -1.377 RESID 23 (V): CB 34.938 34.938 34.900 0.038 RESID 23 (V): H 7.815 7.815 8.078 -0.263 RESID 24 (K): N 119.948 119.948 123.193 -3.245 RESID 24 (K): HA 4.488 4.488 4.715 -0.227 RESID 24 (K): C 175.442 175.442 176.197 -0.755 RESID 24 (K): CA 54.001 54.001 54.099 -0.098 RESID 24 (K): CB 32.197 32.197 31.744 0.453 RESID 24 (K): H 8.329 8.329 7.991 0.338 RESID 25 (P): HA 2.421 2.421 4.004 -1.583 RESID 25 (P): C 175.635 175.635 176.266 -0.631 RESID 25 (P): CA 63.362 63.362 65.119 -1.757 RESID 25 (P): CB 31.839 31.839 31.799 0.040 RESID 26 (N): N 111.739 111.739 114.020 -2.281 RESID 26 (N): HA 4.518 4.518 4.696 -0.178 RESID 26 (N): C 175.820 175.820 174.591 1.229 RESID 26 (N): CA 51.525 51.525 51.111 0.414 RESID 26 (N): CB 36.829 36.829 37.314 -0.485 RESID 26 (N): H 7.138 7.138 8.173 -1.035 RESID 27 (A): N 122.829 122.829 123.795 -0.966 RESID 27 (A): HA 4.325 4.325 4.193 0.132 RESID 27 (A): C 178.726 178.726 177.455 1.271 RESID 27 (A): CA 52.961 52.961 52.437 0.524 RESID 27 (A): CB 19.159 19.159 19.293 -0.134 RESID 27 (A): H 7.637 7.637 7.294 0.343 RESID 28 (T): N 113.468 113.468 114.161 -0.693 RESID 28 (T): HA 4.493 4.493 4.298 0.195 RESID 28 (T): C 175.641 175.641 175.717 -0.076 RESID 28 (T): CA 60.592 60.592 61.070 -0.478 RESID 28 (T): CB 71.304 71.304 70.105 1.200 RESID 28 (T): H 8.829 8.829 7.891 0.938 RESID 29 (Q): N 119.445 119.445 122.441 -2.996 RESID 29 (Q): HA 4.035 4.035 3.970 0.065 RESID 29 (Q): C 179.117 179.117 178.473 0.644 RESID 29 (Q): CA 59.435 59.435 60.284 -0.849 RESID 29 (Q): CB 27.851 27.851 28.350 -0.499 RESID 29 (Q): H 9.015 9.015 8.819 0.196 RESID 30 (E): N 119.343 119.343 118.939 0.404 RESID 30 (E): HA 4.059 4.059 4.097 -0.038 RESID 30 (E): C 179.097 179.097 178.483 0.614 RESID 30 (E): CA 59.847 59.847 59.531 0.316 RESID 30 (E): CB 29.356 29.356 29.245 0.111 RESID 30 (E): H 8.549 8.549 8.610 -0.061 RESID 31 (E): N 120.562 120.562 120.533 0.029 RESID 31 (E): HA 3.906 3.906 4.091 -0.185 RESID 31 (E): C 180.405 180.405 179.194 1.211 RESID 31 (E): CA 59.592 59.592 59.300 0.292 RESID 31 (E): CB 29.989 29.989 29.543 0.446 RESID 31 (E): H 7.768 7.768 8.083 -0.315 RESID 32 (L): N 120.518 120.518 120.182 0.336 RESID 32 (L): HA 3.963 3.963 4.064 -0.101 RESID 32 (L): C 177.873 177.873 179.204 -1.331 RESID 32 (L): CA 58.593 58.593 57.914 0.679 RESID 32 (L): CB 42.556 42.556 41.196 1.360 RESID 32 (L): H 8.475 8.475 8.619 -0.144 RESID 33 (K): N 119.091 119.091 119.495 -0.404 RESID 33 (K): HA 4.000 4.000 4.205 -0.205 RESID 33 (K): C 178.701 178.701 179.285 -0.584 RESID 33 (K): CA 60.274 60.274 60.177 0.097 RESID 33 (K): CB 32.656 32.656 32.240 0.416 RESID 33 (K): H 8.077 8.077 7.733 0.344 RESID 34 (K): N 118.527 118.527 119.516 -0.989 RESID 34 (K): HA 3.890 3.890 4.073 -0.183 RESID 34 (K): C 179.172 179.172 178.996 0.176 RESID 34 (K): CA 59.927 59.927 59.336 0.591 RESID 34 (K): CB 32.869 32.869 32.336 0.533 RESID 34 (K): H 7.986 7.986 8.144 -0.158 RESID 35 (A): N 122.190 122.190 123.126 -0.936 RESID 35 (A): HA 4.116 4.116 4.059 0.057 RESID 35 (A): C 179.982 179.982 178.925 1.057 RESID 35 (A): CA 55.157 55.157 55.335 -0.178 RESID 35 (A): CB 18.773 18.773 18.306 0.467 RESID 35 (A): H 7.917 7.917 8.379 -0.462 RESID 36 (Y): N 117.701 117.701 120.380 -2.679 RESID 36 (Y): HA 3.818 3.818 3.998 -0.180 RESID 36 (Y): C 176.344 176.344 177.571 -1.227 RESID 36 (Y): CA 61.468 61.468 61.523 -0.055 RESID 36 (Y): CB 38.890 38.890 38.203 0.687 RESID 36 (Y): H 8.402 8.402 7.823 0.579 RESID 37 (R): N 117.423 117.423 119.175 -1.752 RESID 37 (R): HA 3.481 3.481 3.784 -0.303 RESID 37 (R): C 178.825 178.825 178.295 0.530 RESID 37 (R): CA 59.397 59.397 59.789 -0.393 RESID 37 (R): CB 29.710 29.710 30.110 -0.400 RESID 37 (R): H 8.264 8.264 8.234 0.030 RESID 38 (K): N 117.247 117.247 120.036 -2.789 RESID 38 (K): HA 3.905 3.905 4.042 -0.137 RESID 38 (K): C 179.444 179.444 179.168 0.276 RESID 38 (K): CA 59.450 59.450 59.533 -0.083 RESID 38 (K): CB 32.609 32.609 32.347 0.262 RESID 38 (K): H 7.444 7.444 8.026 -0.582 RESID 39 (L): N 119.901 119.901 119.467 0.434 RESID 39 (L): HA 4.020 4.020 4.054 -0.034 RESID 39 (L): C 178.801 178.801 178.743 0.058 RESID 39 (L): CA 57.409 57.409 57.983 -0.574 RESID 39 (L): CB 42.388 42.388 41.659 0.729 RESID 39 (L): H 7.707 7.707 8.207 -0.500 RESID 40 (A): N 122.772 122.772 122.363 0.409 RESID 40 (A): HA 3.849 3.849 4.048 -0.199 RESID 40 (A): C 179.446 179.446 179.681 -0.235 RESID 40 (A): CA 55.109 55.109 55.164 -0.055 RESID 40 (A): CB 17.116 17.116 18.059 -0.944 RESID 40 (A): H 8.931 8.931 8.181 0.750 RESID 41 (L): N 115.299 115.299 116.801 -1.502 RESID 41 (L): HA 3.977 3.977 3.945 0.032 RESID 41 (L): C 178.216 178.216 178.113 0.103 RESID 41 (L): CA 57.088 57.088 57.128 -0.040 RESID 41 (L): CB 42.162 42.162 41.839 0.323 RESID 41 (L): H 7.133 7.133 7.628 -0.495 RESID 42 (K): N 116.812 116.812 116.192 0.620 RESID 42 (K): HA 3.925 3.925 4.017 -0.092 RESID 42 (K): C 177.560 177.560 177.910 -0.350 RESID 42 (K): CA 57.885 57.885 57.658 0.227 RESID 42 (K): CB 33.427 33.427 32.727 0.700 RESID 42 (K): H 7.038 7.038 7.381 -0.343 RESID 43 (Y): N 114.022 114.022 115.671 -1.649 RESID 43 (Y): HA 4.665 4.665 4.625 0.040 RESID 43 (Y): C 173.741 173.741 174.347 -0.606 RESID 43 (Y): CA 56.928 56.928 56.323 0.605 RESID 43 (Y): CB 39.579 39.579 37.497 2.082 RESID 43 (Y): H 7.683 7.683 8.253 -0.570 RESID 44 (H): N 120.947 120.947 122.941 -1.994 RESID 44 (H): HA 3.697 3.697 4.104 -0.407 RESID 44 (H): C 174.925 174.925 174.670 0.255 RESID 44 (H): CA 56.229 56.229 55.847 0.382 RESID 44 (H): CB 30.852 30.852 31.160 -0.308 RESID 44 (H): H 7.814 7.814 7.767 0.047 RESID 45 (P): HA 4.131 4.131 4.288 -0.157 RESID 45 (P): C 177.269 177.269 177.516 -0.247 RESID 45 (P): CA 64.723 64.723 64.984 -0.261 RESID 45 (P): CB 32.070 32.070 31.883 0.187 RESID 46 (D): N 119.127 119.127 116.840 2.287 RESID 46 (D): HA 4.375 4.375 4.498 -0.123 RESID 46 (D): C 177.284 177.284 177.230 0.054 RESID 46 (D): CA 56.020 56.020 56.359 -0.340 RESID 46 (D): CB 40.221 40.221 40.598 -0.377 RESID 46 (D): H 10.040 10.040 8.156 1.884 RESID 47 (K): N 117.416 117.416 118.748 -1.332 RESID 47 (K): HA 4.315 4.315 4.351 -0.036 RESID 47 (K): C 176.355 176.355 176.287 0.068 RESID 47 (K): CA 55.880 55.880 57.283 -1.403 RESID 47 (K): CB 33.778 33.778 34.794 -1.016 RESID 47 (K): H 7.826 7.826 7.830 -0.004 RESID 48 (N): N 116.573 116.573 118.468 -1.895 RESID 48 (N): HA 5.021 5.021 5.167 -0.146 RESID 48 (N): C 172.992 172.992 173.740 -0.748 RESID 48 (N): CA 50.467 50.467 50.817 -0.350 RESID 48 (N): CB 39.284 39.284 39.409 -0.125 RESID 48 (N): H 7.956 7.956 8.333 -0.377 RESID 49 (P): HA 4.448 4.448 4.355 0.093 RESID 49 (P): C 178.030 178.030 177.510 0.520 RESID 49 (P): CA 64.468 64.468 64.615 -0.147 RESID 49 (P): CB 32.173 32.173 31.937 0.236 RESID 50 (N): N 115.567 115.567 115.559 0.008 RESID 50 (N): HA 4.748 4.748 4.500 0.248 RESID 50 (N): C 176.443 176.443 176.473 -0.030 RESID 50 (N): CA 54.677 54.677 55.643 -0.966 RESID 50 (N): CB 39.014 39.014 38.217 0.797 RESID 50 (N): H 8.398 8.398 8.566 -0.168 RESID 51 (E): N 119.270 119.270 118.726 0.544 RESID 51 (E): HA 4.797 4.797 4.512 0.285 RESID 51 (E): C 176.922 176.922 177.990 -1.068 RESID 51 (E): CA 55.916 55.916 56.375 -0.459 RESID 51 (E): CB 29.200 29.200 29.479 -0.279 RESID 51 (E): H 7.485 7.485 7.740 -0.255 RESID 52 (G): N 107.541 107.541 108.452 -0.911 RESID 52 (G): C 176.755 176.755 175.680 1.075 RESID 52 (G): CA 47.914 47.914 46.791 1.123 RESID 52 (G): H 8.092 8.092 7.624 0.468 RESID 53 (E): N 121.603 121.603 120.717 0.886 RESID 53 (E): HA 4.065 4.065 4.030 0.035 RESID 53 (E): C 179.052 179.052 178.899 0.153 RESID 53 (E): CA 59.280 59.280 59.169 0.111 RESID 53 (E): CB 28.968 28.968 29.388 -0.420 RESID 53 (E): H 8.496 8.496 7.921 0.575 RESID 54 (K): N 120.837 120.837 119.448 1.389 RESID 54 (K): HA 3.923 3.923 4.072 -0.149 RESID 54 (K): C 179.058 179.058 178.817 0.241 RESID 54 (K): CA 58.800 58.800 58.827 -0.027 RESID 54 (K): CB 31.551 31.551 32.324 -0.773 RESID 54 (K): H 7.857 7.857 7.501 0.356 RESID 55 (F): N 118.608 118.608 120.600 -1.992 RESID 55 (F): HA 4.021 4.021 4.182 -0.161 RESID 55 (F): C 178.001 178.001 176.938 1.063 RESID 55 (F): CA 61.911 61.911 61.015 0.896 RESID 55 (F): CB 38.553 38.553 38.963 -0.410 RESID 55 (F): H 8.382 8.382 8.098 0.284 RESID 56 (K): N 120.898 120.898 119.262 1.636 RESID 56 (K): HA 3.828 3.828 3.918 -0.090 RESID 56 (K): C 178.817 178.817 178.906 -0.089 RESID 56 (K): CA 59.877 59.877 60.229 -0.352 RESID 56 (K): CB 32.133 32.133 31.920 0.213 RESID 56 (K): H 8.111 8.111 7.826 0.285 RESID 57 (Q): N 118.600 118.600 118.595 0.005 RESID 57 (Q): HA 4.009 4.009 4.066 -0.057 RESID 57 (Q): C 179.333 179.333 178.420 0.913 RESID 57 (Q): CA 59.109 59.109 58.705 0.404 RESID 57 (Q): CB 28.595 28.595 28.655 -0.060 RESID 57 (Q): H 7.613 7.613 7.692 -0.079 RESID 58 (I): N 118.709 118.709 120.688 -1.979 RESID 58 (I): HA 3.559 3.559 3.558 0.001 RESID 58 (I): C 177.152 177.152 178.101 -0.949 RESID 58 (I): CA 65.068 65.068 65.393 -0.325 RESID 58 (I): CB 38.381 38.381 37.466 0.915 RESID 58 (I): H 8.011 8.011 7.434 0.577 RESID 59 (S): N 116.112 116.112 115.559 0.553 RESID 59 (S): HA 3.948 3.948 4.094 -0.146 RESID 59 (S): C 175.949 175.949 176.859 -0.910 RESID 59 (S): CA 62.315 62.315 62.284 0.031 RESID 59 (S): H 8.030 8.030 8.329 -0.299 RESID 60 (Q): N 122.099 122.099 121.234 0.865 RESID 60 (Q): HA 3.801 3.801 3.996 -0.195 RESID 60 (Q): C 176.942 176.942 178.319 -1.377 RESID 60 (Q): CA 58.762 58.762 58.884 -0.122 RESID 60 (Q): CB 28.498 28.498 28.764 -0.266 RESID 60 (Q): H 7.933 7.933 7.679 0.254 RESID 61 (A): N 119.367 119.367 122.212 -2.845 RESID 61 (A): HA 2.636 2.636 4.040 -1.404 RESID 61 (A): C 178.507 178.507 179.450 -0.943 RESID 61 (A): CA 54.126 54.126 54.970 -0.844 RESID 61 (A): CB 18.462 18.462 18.449 0.013 RESID 61 (A): H 7.354 7.354 8.152 -0.798 RESID 62 (Y): N 115.613 115.613 120.228 -4.615 RESID 62 (Y): HA 3.633 3.633 4.055 -0.422 RESID 62 (Y): C 177.421 177.421 177.371 0.050 RESID 62 (Y): CA 61.676 61.676 61.380 0.296 RESID 62 (Y): CB 39.162 39.162 38.377 0.785 RESID 62 (Y): H 7.994 7.994 8.702 -0.708 RESID 63 (E): N 121.396 121.396 120.390 1.006 RESID 63 (E): HA 3.347 3.347 3.795 -0.448 RESID 63 (E): C 177.687 177.687 179.084 -1.397 RESID 63 (E): CA 59.562 59.562 58.851 0.711 RESID 63 (E): CB 29.115 29.115 28.870 0.245 RESID 63 (E): H 8.151 8.151 8.033 0.118 RESID 64 (V): N 115.850 115.850 119.903 -4.053 RESID 64 (V): HA 3.377 3.377 3.768 -0.391 RESID 64 (V): C 175.925 175.925 177.532 -1.607 RESID 64 (V): CA 65.806 65.806 65.178 0.628 RESID 64 (V): CB 31.786 31.786 31.312 0.474 RESID 64 (V): H 6.814 6.814 7.392 -0.578 RESID 65 (L): N 111.438 111.438 120.915 -9.477 RESID 65 (L): HA 3.569 3.569 4.031 -0.462 RESID 65 (L): C 177.124 177.124 178.216 -1.092 RESID 65 (L): CA 56.645 56.645 57.427 -0.782 RESID 65 (L): CB 42.589 42.589 41.220 1.369 RESID 65 (L): H 7.398 7.398 8.424 -1.026 RESID 66 (S): N 108.642 108.642 109.684 -1.042 RESID 66 (S): HA 4.028 4.028 4.036 -0.008 RESID 66 (S): C 173.286 173.286 174.189 -0.903 RESID 66 (S): CA 59.232 59.232 59.805 -0.573 RESID 66 (S): CB 63.066 63.066 63.089 -0.023 RESID 66 (S): H 7.700 7.700 7.733 -0.033 RESID 67 (D): N 124.276 124.276 121.553 2.723 RESID 67 (D): HA 4.668 4.668 4.730 -0.062 RESID 67 (D): C 174.913 174.913 175.338 -0.425 RESID 67 (D): CA 52.487 52.487 53.213 -0.726 RESID 67 (D): CB 43.218 43.218 42.949 0.269 RESID 67 (D): H 6.879 6.879 7.292 -0.413 RESID 68 (A): N 127.326 127.326 130.246 -2.920 RESID 68 (A): HA 3.853 3.853 3.891 -0.038 RESID 68 (A): C 180.336 180.336 179.049 1.287 RESID 68 (A): CA 55.912 55.912 55.483 0.429 RESID 68 (A): CB 18.645 18.645 18.517 0.128 RESID 68 (A): H 8.693 8.693 8.788 -0.095 RESID 69 (K): N 116.929 116.929 117.984 -1.055 RESID 69 (K): HA 4.162 4.162 3.973 0.189 RESID 69 (K): C 179.515 179.515 178.696 0.819 RESID 69 (K): CA 58.562 58.562 59.567 -1.005 RESID 69 (K): CB 31.840 31.840 32.129 -0.289 RESID 69 (K): H 7.950 7.950 8.455 -0.505 RESID 70 (K): N 121.286 121.286 118.931 2.355 RESID 70 (K): HA 3.960 3.960 3.941 0.019 RESID 70 (K): C 179.938 179.938 179.022 0.916 RESID 70 (K): CA 60.066 60.066 59.613 0.453 RESID 70 (K): CB 32.695 32.695 32.238 0.457 RESID 70 (K): H 8.184 8.184 8.198 -0.014 RESID 71 (R): N 122.794 122.794 119.758 3.036 RESID 71 (R): HA 3.668 3.668 3.941 -0.273 RESID 71 (R): C 177.356 177.356 178.364 -1.008 RESID 71 (R): CA 60.127 60.127 59.980 0.147 RESID 71 (R): CB 29.668 29.668 30.163 -0.495 RESID 71 (R): H 9.290 9.290 8.167 1.123 RESID 72 (E): N 118.390 118.390 119.682 -1.292 RESID 72 (E): HA 4.096 4.096 4.156 -0.060 RESID 72 (E): C 179.073 179.073 179.009 0.064 RESID 72 (E): CA 59.456 59.456 59.102 0.354 RESID 72 (E): CB 29.615 29.615 29.745 -0.130 RESID 72 (E): H 7.607 7.607 7.866 -0.259 RESID 73 (L): N 117.921 117.921 120.159 -2.238 RESID 73 (L): HA 4.032 4.032 3.978 0.054 RESID 73 (L): C 179.696 179.696 179.114 0.582 RESID 73 (L): CA 57.597 57.597 57.893 -0.296 RESID 73 (L): CB 41.815 41.815 41.572 0.243 RESID 73 (L): H 7.398 7.398 8.381 -0.983 RESID 74 (Y): N 122.662 122.662 120.027 2.635 RESID 74 (Y): HA 4.092 4.092 3.953 0.139 RESID 74 (Y): C 178.166 178.166 177.689 0.477 RESID 74 (Y): CA 61.458 61.458 61.027 0.431 RESID 74 (Y): CB 38.778 38.778 38.215 0.563 RESID 74 (Y): H 8.316 8.316 8.600 -0.284 RESID 75 (D): N 118.842 118.842 117.933 0.909 RESID 75 (D): HA 4.423 4.423 4.328 0.095 RESID 75 (D): C 177.726 177.726 177.853 -0.127 RESID 75 (D): CA 56.177 56.177 56.801 -0.624 RESID 75 (D): CB 40.800 40.800 41.033 -0.233 RESID 75 (D): H 8.770 8.770 7.807 0.963 RESID 76 (K): N 118.955 118.955 119.817 -0.862 RESID 76 (K): HA 4.130 4.130 4.142 -0.012 RESID 76 (K): C 177.006 177.006 177.204 -0.198 RESID 76 (K): CA 57.537 57.537 57.683 -0.146 RESID 76 (K): CB 33.136 33.136 33.590 -0.454 RESID 76 (K): H 7.610 7.610 7.777 -0.168 N HA C CA CB H RESID 12 (V): -3.202 -0.255 1.420 -0.154 0.022 -0.522 RESID 13 (K): -1.821 -0.274 0.666 0.289 0.148 -0.043 RESID 14 (E): 0.033 0.289 0.750 -0.091 0.946 -0.143 RESID 15 (T): -1.665 0.193 0.961 0.121 0.519 0.205 RESID 16 (T): 1.045 0.266 0.791 1.518 1.255 0.548 RESID 17 (Y): -3.478 0.083 -0.894 -4.840 -0.504 -0.136 RESID 18 (Y): -2.418 -0.528 -0.201 3.271 -0.679 -1.009 RESID 19 (D): -0.906 -0.002 1.444 0.049 -0.463 -0.333 RESID 20 (V): 1.107 -0.112 -0.419 0.278 -0.040 -0.506 RESID 21 (L): -0.626 -0.089 -1.622 -0.062 0.993 -0.795 RESID 22 (G): 0.766 ----- 0.990 0.828 ----- 0.396 RESID 23 (V): -8.425 0.375 -0.031 -1.377 0.038 -0.263 RESID 24 (K): -3.245 -0.227 -0.755 -0.098 0.453 0.338 RESID 25 (P): ----- -1.583 -0.631 -1.757 0.040 ----- RESID 26 (N): -2.281 -0.178 1.229 0.414 -0.485 -1.035 RESID 27 (A): -0.966 0.132 1.271 0.524 -0.134 0.343 RESID 28 (T): -0.693 0.195 -0.076 -0.478 1.200 0.938 RESID 29 (Q): -2.996 0.065 0.644 -0.849 -0.499 0.196 RESID 30 (E): 0.404 -0.038 0.614 0.316 0.111 -0.061 RESID 31 (E): 0.029 -0.185 1.211 0.292 0.446 -0.315 RESID 32 (L): 0.336 -0.101 -1.331 0.679 1.360 -0.144 RESID 33 (K): -0.404 -0.205 -0.584 0.097 0.416 0.344 RESID 34 (K): -0.989 -0.183 0.176 0.591 0.533 -0.158 RESID 35 (A): -0.936 0.057 1.057 -0.178 0.467 -0.462 RESID 36 (Y): -2.679 -0.180 -1.227 -0.055 0.687 0.579 RESID 37 (R): -1.752 -0.303 0.530 -0.393 -0.400 0.030 RESID 38 (K): -2.789 -0.137 0.276 -0.083 0.262 -0.582 RESID 39 (L): 0.434 -0.034 0.058 -0.574 0.729 -0.500 RESID 40 (A): 0.409 -0.199 -0.235 -0.055 -0.944 0.750 RESID 41 (L): -1.502 0.032 0.103 -0.040 0.323 -0.495 RESID 42 (K): 0.620 -0.092 -0.350 0.227 0.700 -0.343 RESID 43 (Y): -1.649 0.040 -0.606 0.605 2.082 -0.570 RESID 44 (H): -1.994 -0.407 0.255 0.382 -0.308 0.047 RESID 45 (P): ----- -0.157 -0.247 -0.261 0.187 ----- RESID 46 (D): 2.287 -0.123 0.054 -0.340 -0.377 1.884 RESID 47 (K): -1.332 -0.036 0.068 -1.403 -1.016 -0.004 RESID 48 (N): -1.895 -0.146 -0.748 -0.350 -0.125 -0.377 RESID 49 (P): ----- 0.093 0.520 -0.147 0.236 ----- RESID 50 (N): 0.008 0.248 -0.030 -0.966 0.797 -0.168 RESID 51 (E): 0.544 0.285 -1.068 -0.459 -0.279 -0.255 RESID 52 (G): -0.911 ----- 1.075 1.123 ----- 0.468 RESID 53 (E): 0.886 0.035 0.153 0.111 -0.420 0.575 RESID 54 (K): 1.389 -0.149 0.241 -0.027 -0.773 0.356 RESID 55 (F): -1.992 -0.161 1.063 0.896 -0.410 0.284 RESID 56 (K): 1.636 -0.090 -0.089 -0.352 0.213 0.285 RESID 57 (Q): 0.005 -0.057 0.913 0.404 -0.060 -0.079 RESID 58 (I): -1.979 0.001 -0.949 -0.325 0.915 0.577 RESID 59 (S): 0.553 -0.146 -0.910 0.031 ----- -0.299 RESID 60 (Q): 0.865 -0.195 -1.377 -0.122 -0.266 0.254 RESID 61 (A): -2.845 -1.404 -0.943 -0.844 0.013 -0.798 RESID 62 (Y): -4.615 -0.422 0.050 0.296 0.785 -0.708 RESID 63 (E): 1.006 -0.448 -1.397 0.711 0.245 0.118 RESID 64 (V): -4.053 -0.391 -1.607 0.628 0.474 -0.578 RESID 65 (L): -9.477 -0.462 -1.092 -0.782 1.369 -1.026 RESID 66 (S): -1.042 -0.008 -0.903 -0.573 -0.023 -0.033 RESID 67 (D): 2.723 -0.062 -0.425 -0.726 0.269 -0.413 RESID 68 (A): -2.920 -0.038 1.287 0.429 0.128 -0.095 RESID 69 (K): -1.055 0.189 0.819 -1.005 -0.289 -0.505 RESID 70 (K): 2.355 0.019 0.916 0.453 0.457 -0.014 RESID 71 (R): 3.036 -0.273 -1.008 0.147 -0.495 1.123 RESID 72 (E): -1.292 -0.060 0.064 0.354 -0.130 -0.259 RESID 73 (L): -2.238 0.054 0.582 -0.296 0.243 -0.983 RESID 74 (Y): 2.635 0.139 0.477 0.431 0.563 -0.284 RESID 75 (D): 0.909 0.095 -0.127 -0.624 -0.233 0.963 RESID 76 (K): -0.862 -0.012 -0.198 -0.146 -0.454 -0.168 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 62 Average Difference: 0.966 +/- 2.285 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 68 Average Difference: 0.099 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 66 Average Difference: -0.015 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 66 Average Difference: 0.063 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 0.626 ppm Count: 63 Average Difference: -0.170 +/- 0.607 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 62 Average Difference: 0.062 +/- 0.557 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.535 -0.189 RESID 11 (M): C 175.801 175.801 175.579 0.222 RESID 11 (M): CA 55.614 55.614 54.892 0.722 RESID 11 (M): CB 32.925 32.925 33.932 -1.007 RESID 12 (V): N 121.226 121.226 122.988 -1.762 RESID 12 (V): HA 4.026 4.026 4.011 0.015 RESID 12 (V): C 175.701 175.701 175.664 0.037 RESID 12 (V): CA 62.188 62.188 62.611 -0.423 RESID 12 (V): CB 32.882 32.882 31.276 1.606 RESID 12 (V): H 7.988 7.988 8.380 -0.392 RESID 13 (K): N 125.255 125.255 128.341 -3.086 RESID 13 (K): HA 4.211 4.211 4.455 -0.244 RESID 13 (K): C 176.121 176.121 175.345 0.776 RESID 13 (K): CA 56.355 56.355 55.656 0.699 RESID 13 (K): CB 33.019 33.019 33.184 -0.165 RESID 13 (K): H 8.281 8.281 8.379 -0.098 RESID 14 (E): N 123.004 123.004 121.241 1.763 RESID 14 (E): HA 4.305 4.305 4.047 0.258 RESID 14 (E): C 176.107 176.107 175.298 0.809 RESID 14 (E): CA 56.343 56.343 56.702 -0.359 RESID 14 (E): CB 30.534 30.534 28.960 1.573 RESID 14 (E): H 8.424 8.424 8.710 -0.286 RESID 15 (T): N 115.895 115.895 114.962 0.933 RESID 15 (T): HA 4.538 4.538 4.523 0.015 RESID 15 (T): C 175.233 175.233 174.547 0.686 RESID 15 (T): CA 61.981 61.981 62.627 -0.646 RESID 15 (T): CB 69.865 69.865 68.952 0.913 RESID 15 (T): H 8.335 8.335 8.178 0.157 RESID 16 (T): N 116.992 116.992 120.210 -3.218 RESID 16 (T): HA 4.366 4.366 4.365 0.001 RESID 16 (T): C 176.090 176.090 175.416 0.674 RESID 16 (T): CA 62.172 62.172 59.270 2.902 RESID 16 (T): CB 71.997 71.997 70.177 1.820 RESID 16 (T): H 8.798 8.798 7.996 0.802 RESID 17 (Y): N 117.617 117.617 119.071 -1.454 RESID 17 (Y): HA 4.329 4.329 4.260 0.069 RESID 17 (Y): C 177.105 177.105 177.853 -0.748 RESID 17 (Y): CA 57.577 57.577 62.047 -4.470 RESID 17 (Y): CB 37.113 37.113 38.038 -0.925 RESID 17 (Y): H 8.292 8.292 8.916 -0.624 RESID 18 (Y): N 115.048 115.048 117.269 -2.221 RESID 18 (Y): HA 3.775 3.775 4.246 -0.471 RESID 18 (Y): C 177.771 177.771 177.859 -0.088 RESID 18 (Y): CA 61.430 61.430 62.599 -1.169 RESID 18 (Y): CB 36.495 36.495 37.781 -1.286 RESID 18 (Y): H 7.047 7.047 8.304 -1.257 RESID 19 (D): N 119.520 119.520 119.075 0.445 RESID 19 (D): HA 4.406 4.406 4.441 -0.035 RESID 19 (D): C 180.128 180.128 178.304 1.824 RESID 19 (D): CA 57.475 57.475 57.016 0.459 RESID 19 (D): CB 40.659 40.659 40.515 0.144 RESID 19 (D): H 7.685 7.685 8.244 -0.559 RESID 20 (V): N 119.772 119.772 118.762 1.010 RESID 20 (V): HA 3.608 3.608 3.742 -0.134 RESID 20 (V): C 177.026 177.026 177.338 -0.312 RESID 20 (V): CA 65.840 65.840 65.820 0.020 RESID 20 (V): CB 31.530 31.530 31.917 -0.387 RESID 20 (V): H 8.004 8.004 8.329 -0.325 RESID 21 (L): N 115.252 115.252 116.599 -1.347 RESID 21 (L): HA 4.281 4.281 4.293 -0.012 RESID 21 (L): C 175.757 175.757 177.483 -1.726 RESID 21 (L): CA 54.554 54.554 54.801 -0.247 RESID 21 (L): CB 42.869 42.869 42.007 0.862 RESID 21 (L): H 6.847 6.847 7.761 -0.914 RESID 22 (G): N 108.227 108.227 107.223 1.004 RESID 22 (G): C 175.361 175.361 174.240 1.121 RESID 22 (G): CA 46.574 46.574 46.018 0.556 RESID 22 (G): H 7.874 7.874 7.599 0.275 RESID 23 (V): N 110.675 110.675 118.473 -7.798 RESID 23 (V): HA 4.767 4.767 4.349 0.418 RESID 23 (V): C 174.674 174.674 174.399 0.275 RESID 23 (V): CA 58.349 58.349 60.505 -2.156 RESID 23 (V): CB 34.938 34.938 35.013 -0.075 RESID 23 (V): H 7.815 7.815 8.229 -0.414 RESID 24 (K): N 119.948 119.948 122.371 -2.423 RESID 24 (K): HA 4.488 4.488 4.635 -0.147 RESID 24 (K): C 175.442 175.442 176.108 -0.666 RESID 24 (K): CA 54.001 54.001 54.396 -0.395 RESID 24 (K): CB 32.197 32.197 32.097 0.100 RESID 24 (K): H 8.329 8.329 8.317 0.012 RESID 25 (P): HA 2.421 2.421 4.435 -2.014 RESID 25 (P): C 175.635 175.635 176.864 -1.229 RESID 25 (P): CA 63.362 63.362 64.935 -1.573 RESID 25 (P): CB 31.839 31.839 31.951 -0.112 RESID 26 (N): N 111.739 111.739 114.594 -2.855 RESID 26 (N): HA 4.518 4.518 4.834 -0.316 RESID 26 (N): C 175.820 175.820 174.270 1.550 RESID 26 (N): CA 51.525 51.525 51.330 0.195 RESID 26 (N): CB 36.829 36.829 38.326 -1.497 RESID 26 (N): H 7.138 7.138 8.241 -1.103 RESID 27 (A): N 122.829 122.829 123.199 -0.370 RESID 27 (A): HA 4.325 4.325 4.420 -0.095 RESID 27 (A): C 178.726 178.726 176.411 2.315 RESID 27 (A): CA 52.961 52.961 52.006 0.955 RESID 27 (A): CB 19.159 19.159 19.862 -0.703 RESID 27 (A): H 7.637 7.637 7.541 0.096 RESID 28 (T): N 113.468 113.468 114.175 -0.707 RESID 28 (T): HA 4.493 4.493 4.392 0.101 RESID 28 (T): C 175.641 175.641 175.841 -0.200 RESID 28 (T): CA 60.592 60.592 60.265 0.327 RESID 28 (T): CB 71.304 71.304 70.385 0.919 RESID 28 (T): H 8.829 8.829 7.980 0.849 RESID 29 (Q): N 119.445 119.445 121.896 -2.451 RESID 29 (Q): HA 4.035 4.035 3.903 0.132 RESID 29 (Q): C 179.117 179.117 178.446 0.671 RESID 29 (Q): CA 59.435 59.435 59.951 -0.516 RESID 29 (Q): CB 27.851 27.851 28.583 -0.732 RESID 29 (Q): H 9.015 9.015 8.845 0.170 RESID 30 (E): N 119.343 119.343 118.943 0.400 RESID 30 (E): HA 4.059 4.059 4.042 0.017 RESID 30 (E): C 179.097 179.097 178.630 0.467 RESID 30 (E): CA 59.847 59.847 59.629 0.218 RESID 30 (E): CB 29.356 29.356 29.387 -0.031 RESID 30 (E): H 8.549 8.549 8.691 -0.142 RESID 31 (E): N 120.562 120.562 120.777 -0.215 RESID 31 (E): HA 3.906 3.906 4.110 -0.204 RESID 31 (E): C 180.405 180.405 179.110 1.295 RESID 31 (E): CA 59.592 59.592 59.065 0.527 RESID 31 (E): CB 29.989 29.989 29.237 0.752 RESID 31 (E): H 7.768 7.768 8.168 -0.400 RESID 32 (L): N 120.518 120.518 120.093 0.425 RESID 32 (L): HA 3.963 3.963 4.019 -0.056 RESID 32 (L): C 177.873 177.873 179.311 -1.438 RESID 32 (L): CA 58.593 58.593 57.992 0.601 RESID 32 (L): CB 42.556 42.556 41.291 1.265 RESID 32 (L): H 8.475 8.475 8.661 -0.186 RESID 33 (K): N 119.091 119.091 119.149 -0.058 RESID 33 (K): HA 4.000 4.000 4.174 -0.174 RESID 33 (K): C 178.701 178.701 178.915 -0.214 RESID 33 (K): CA 60.274 60.274 60.153 0.121 RESID 33 (K): CB 32.656 32.656 32.235 0.421 RESID 33 (K): H 8.077 8.077 7.854 0.223 RESID 34 (K): N 118.527 118.527 119.923 -1.396 RESID 34 (K): HA 3.890 3.890 4.018 -0.128 RESID 34 (K): C 179.172 179.172 178.750 0.422 RESID 34 (K): CA 59.927 59.927 59.446 0.481 RESID 34 (K): CB 32.869 32.869 32.485 0.384 RESID 34 (K): H 7.986 7.986 8.102 -0.116 RESID 35 (A): N 122.190 122.190 121.769 0.421 RESID 35 (A): HA 4.116 4.116 4.044 0.072 RESID 35 (A): C 179.982 179.982 179.031 0.951 RESID 35 (A): CA 55.157 55.157 55.191 -0.034 RESID 35 (A): CB 18.773 18.773 18.302 0.471 RESID 35 (A): H 7.917 7.917 8.107 -0.190 RESID 36 (Y): N 117.701 117.701 119.904 -2.203 RESID 36 (Y): HA 3.818 3.818 3.970 -0.152 RESID 36 (Y): C 176.344 176.344 177.782 -1.438 RESID 36 (Y): CA 61.468 61.468 61.414 0.054 RESID 36 (Y): CB 38.890 38.890 38.004 0.886 RESID 36 (Y): H 8.402 8.402 7.931 0.471 RESID 37 (R): N 117.423 117.423 118.308 -0.885 RESID 37 (R): HA 3.481 3.481 3.717 -0.236 RESID 37 (R): C 178.825 178.825 178.373 0.452 RESID 37 (R): CA 59.397 59.397 59.798 -0.401 RESID 37 (R): CB 29.710 29.710 29.951 -0.241 RESID 37 (R): H 8.264 8.264 8.325 -0.061 RESID 38 (K): N 117.247 117.247 120.569 -3.322 RESID 38 (K): HA 3.905 3.905 4.048 -0.143 RESID 38 (K): C 179.444 179.444 179.108 0.336 RESID 38 (K): CA 59.450 59.450 59.439 0.011 RESID 38 (K): CB 32.609 32.609 32.396 0.213 RESID 38 (K): H 7.444 7.444 7.622 -0.178 RESID 39 (L): N 119.901 119.901 119.373 0.528 RESID 39 (L): HA 4.020 4.020 4.242 -0.222 RESID 39 (L): C 178.801 178.801 178.869 -0.068 RESID 39 (L): CA 57.409 57.409 57.666 -0.257 RESID 39 (L): CB 42.388 42.388 41.590 0.798 RESID 39 (L): H 7.707 7.707 8.043 -0.336 RESID 40 (A): N 122.772 122.772 121.445 1.327 RESID 40 (A): HA 3.849 3.849 4.043 -0.194 RESID 40 (A): C 179.446 179.446 179.034 0.412 RESID 40 (A): CA 55.109 55.109 55.084 0.025 RESID 40 (A): CB 17.116 17.116 18.344 -1.228 RESID 40 (A): H 8.931 8.931 8.147 0.784 RESID 41 (L): N 115.299 115.299 116.667 -1.368 RESID 41 (L): HA 3.977 3.977 3.872 0.105 RESID 41 (L): C 178.216 178.216 178.768 -0.552 RESID 41 (L): CA 57.088 57.088 57.227 -0.139 RESID 41 (L): CB 42.162 42.162 41.834 0.328 RESID 41 (L): H 7.133 7.133 7.435 -0.302 RESID 42 (K): N 116.812 116.812 117.405 -0.593 RESID 42 (K): HA 3.925 3.925 4.025 -0.100 RESID 42 (K): C 177.560 177.560 178.463 -0.903 RESID 42 (K): CA 57.885 57.885 58.219 -0.334 RESID 42 (K): CB 33.427 33.427 32.673 0.754 RESID 42 (K): H 7.038 7.038 7.377 -0.339 RESID 43 (Y): N 114.022 114.022 115.155 -1.133 RESID 43 (Y): HA 4.665 4.665 4.557 0.108 RESID 43 (Y): C 173.741 173.741 174.049 -0.308 RESID 43 (Y): CA 56.928 56.928 56.435 0.493 RESID 43 (Y): CB 39.579 39.579 37.677 1.902 RESID 43 (Y): H 7.683 7.683 8.389 -0.706 RESID 44 (H): N 120.947 120.947 122.920 -1.973 RESID 44 (H): HA 3.697 3.697 4.068 -0.371 RESID 44 (H): C 174.925 174.925 174.818 0.107 RESID 44 (H): CA 56.229 56.229 56.463 -0.234 RESID 44 (H): CB 30.852 30.852 30.926 -0.074 RESID 44 (H): H 7.814 7.814 7.571 0.243 RESID 45 (P): HA 4.131 4.131 4.417 -0.286 RESID 45 (P): C 177.269 177.269 177.368 -0.099 RESID 45 (P): CA 64.723 64.723 65.175 -0.452 RESID 45 (P): CB 32.070 32.070 31.959 0.111 RESID 46 (D): N 119.127 119.127 117.034 2.093 RESID 46 (D): HA 4.375 4.375 4.560 -0.185 RESID 46 (D): C 177.284 177.284 177.293 -0.009 RESID 46 (D): CA 56.020 56.020 56.046 -0.026 RESID 46 (D): CB 40.221 40.221 40.567 -0.346 RESID 46 (D): H 10.040 10.040 7.584 2.456 RESID 47 (K): N 117.416 117.416 118.625 -1.209 RESID 47 (K): HA 4.315 4.315 4.387 -0.072 RESID 47 (K): C 176.355 176.355 176.337 0.018 RESID 47 (K): CA 55.880 55.880 57.264 -1.384 RESID 47 (K): CB 33.778 33.778 34.641 -0.862 RESID 47 (K): H 7.826 7.826 7.683 0.143 RESID 48 (N): N 116.573 116.573 118.863 -2.290 RESID 48 (N): HA 5.021 5.021 5.147 -0.126 RESID 48 (N): C 172.992 172.992 173.714 -0.722 RESID 48 (N): CA 50.467 50.467 50.973 -0.506 RESID 48 (N): CB 39.284 39.284 39.911 -0.627 RESID 48 (N): H 7.956 7.956 8.358 -0.402 RESID 49 (P): HA 4.448 4.448 4.531 -0.083 RESID 49 (P): C 178.030 178.030 177.856 0.174 RESID 49 (P): CA 64.468 64.468 65.078 -0.610 RESID 49 (P): CB 32.173 32.173 32.119 0.054 RESID 50 (N): N 115.567 115.567 116.305 -0.738 RESID 50 (N): HA 4.748 4.748 4.649 0.099 RESID 50 (N): C 176.443 176.443 176.477 -0.034 RESID 50 (N): CA 54.677 54.677 54.860 -0.183 RESID 50 (N): CB 39.014 39.014 37.604 1.410 RESID 50 (N): H 8.398 8.398 8.665 -0.267 RESID 51 (E): N 119.270 119.270 118.193 1.077 RESID 51 (E): HA 4.797 4.797 4.607 0.190 RESID 51 (E): C 176.922 176.922 178.069 -1.147 RESID 51 (E): CA 55.916 55.916 56.013 -0.097 RESID 51 (E): CB 29.200 29.200 29.346 -0.145 RESID 51 (E): H 7.485 7.485 7.824 -0.339 RESID 52 (G): N 107.541 107.541 108.824 -1.283 RESID 52 (G): C 176.755 176.755 175.888 0.867 RESID 52 (G): CA 47.914 47.914 47.148 0.766 RESID 52 (G): H 8.092 8.092 7.638 0.454 RESID 53 (E): N 121.603 121.603 120.918 0.685 RESID 53 (E): HA 4.065 4.065 4.131 -0.066 RESID 53 (E): C 179.052 179.052 178.956 0.096 RESID 53 (E): CA 59.280 59.280 59.552 -0.272 RESID 53 (E): CB 28.968 28.968 29.069 -0.101 RESID 53 (E): H 8.496 8.496 8.610 -0.114 RESID 54 (K): N 120.837 120.837 119.597 1.240 RESID 54 (K): HA 3.923 3.923 4.085 -0.162 RESID 54 (K): C 179.058 179.058 179.010 0.048 RESID 54 (K): CA 58.800 58.800 58.888 -0.088 RESID 54 (K): CB 31.551 31.551 32.390 -0.839 RESID 54 (K): H 7.857 7.857 7.528 0.329 RESID 55 (F): N 118.608 118.608 121.203 -2.595 RESID 55 (F): HA 4.021 4.021 4.098 -0.077 RESID 55 (F): C 178.001 178.001 176.868 1.133 RESID 55 (F): CA 61.911 61.911 60.657 1.254 RESID 55 (F): CB 38.553 38.553 39.038 -0.485 RESID 55 (F): H 8.382 8.382 7.944 0.438 RESID 56 (K): N 120.898 120.898 119.780 1.118 RESID 56 (K): HA 3.828 3.828 3.778 0.050 RESID 56 (K): C 178.817 178.817 178.611 0.206 RESID 56 (K): CA 59.877 59.877 60.151 -0.274 RESID 56 (K): CB 32.133 32.133 32.109 0.024 RESID 56 (K): H 8.111 8.111 8.173 -0.062 RESID 57 (Q): N 118.600 118.600 117.933 0.667 RESID 57 (Q): HA 4.009 4.009 4.011 -0.002 RESID 57 (Q): C 179.333 179.333 178.686 0.647 RESID 57 (Q): CA 59.109 59.109 58.852 0.257 RESID 57 (Q): CB 28.595 28.595 28.656 -0.061 RESID 57 (Q): H 7.613 7.613 7.492 0.121 RESID 58 (I): N 118.709 118.709 120.761 -2.052 RESID 58 (I): HA 3.559 3.559 3.573 -0.014 RESID 58 (I): C 177.152 177.152 178.151 -0.999 RESID 58 (I): CA 65.068 65.068 65.542 -0.474 RESID 58 (I): CB 38.381 38.381 37.622 0.759 RESID 58 (I): H 8.011 8.011 7.514 0.497 RESID 59 (S): N 116.112 116.112 115.467 0.645 RESID 59 (S): HA 3.948 3.948 4.032 -0.084 RESID 59 (S): C 175.949 175.949 177.108 -1.159 RESID 59 (S): CA 62.315 62.315 61.664 0.651 RESID 59 (S): H 8.030 8.030 8.317 -0.287 RESID 60 (Q): N 122.099 122.099 120.930 1.169 RESID 60 (Q): HA 3.801 3.801 3.991 -0.190 RESID 60 (Q): C 176.942 176.942 178.153 -1.211 RESID 60 (Q): CA 58.762 58.762 58.776 -0.014 RESID 60 (Q): CB 28.498 28.498 28.741 -0.243 RESID 60 (Q): H 7.933 7.933 7.781 0.152 RESID 61 (A): N 119.367 119.367 122.426 -3.059 RESID 61 (A): HA 2.636 2.636 3.890 -1.254 RESID 61 (A): C 178.507 178.507 179.323 -0.816 RESID 61 (A): CA 54.126 54.126 54.890 -0.764 RESID 61 (A): CB 18.462 18.462 18.375 0.087 RESID 61 (A): H 7.354 7.354 7.990 -0.636 RESID 62 (Y): N 115.613 115.613 119.868 -4.255 RESID 62 (Y): HA 3.633 3.633 3.940 -0.307 RESID 62 (Y): C 177.421 177.421 177.262 0.159 RESID 62 (Y): CA 61.676 61.676 60.813 0.863 RESID 62 (Y): CB 39.162 39.162 38.147 1.015 RESID 62 (Y): H 7.994 7.994 8.709 -0.715 RESID 63 (E): N 121.396 121.396 119.865 1.531 RESID 63 (E): HA 3.347 3.347 3.675 -0.328 RESID 63 (E): C 177.687 177.687 178.475 -0.788 RESID 63 (E): CA 59.562 59.562 59.156 0.407 RESID 63 (E): CB 29.115 29.115 28.718 0.397 RESID 63 (E): H 8.151 8.151 7.771 0.380 RESID 64 (V): N 115.850 115.850 118.601 -2.751 RESID 64 (V): HA 3.377 3.377 3.686 -0.309 RESID 64 (V): C 175.925 175.925 177.473 -1.548 RESID 64 (V): CA 65.806 65.806 65.550 0.256 RESID 64 (V): CB 31.786 31.786 31.571 0.215 RESID 64 (V): H 6.814 6.814 7.137 -0.323 RESID 65 (L): N 111.438 111.438 119.608 -8.170 RESID 65 (L): HA 3.569 3.569 3.977 -0.408 RESID 65 (L): C 177.124 177.124 177.641 -0.517 RESID 65 (L): CA 56.645 56.645 56.344 0.301 RESID 65 (L): CB 42.589 42.589 40.765 1.824 RESID 65 (L): H 7.398 7.398 8.335 -0.937 RESID 66 (S): N 108.642 108.642 110.690 -2.048 RESID 66 (S): HA 4.028 4.028 3.837 0.191 RESID 66 (S): C 173.286 173.286 174.007 -0.721 RESID 66 (S): CA 59.232 59.232 59.842 -0.610 RESID 66 (S): CB 63.066 63.066 62.896 0.170 RESID 66 (S): H 7.700 7.700 7.375 0.325 RESID 67 (D): N 124.276 124.276 120.841 3.435 RESID 67 (D): HA 4.668 4.668 4.810 -0.142 RESID 67 (D): C 174.913 174.913 175.158 -0.245 RESID 67 (D): CA 52.487 52.487 53.644 -1.157 RESID 67 (D): CB 43.218 43.218 43.944 -0.726 RESID 67 (D): H 6.879 6.879 7.334 -0.455 RESID 68 (A): N 127.326 127.326 129.646 -2.320 RESID 68 (A): HA 3.853 3.853 3.888 -0.035 RESID 68 (A): C 180.336 180.336 178.705 1.631 RESID 68 (A): CA 55.912 55.912 55.513 0.399 RESID 68 (A): CB 18.645 18.645 18.892 -0.247 RESID 68 (A): H 8.693 8.693 9.057 -0.364 RESID 69 (K): N 116.929 116.929 117.859 -0.930 RESID 69 (K): HA 4.162 4.162 4.012 0.150 RESID 69 (K): C 179.515 179.515 178.569 0.946 RESID 69 (K): CA 58.562 58.562 59.614 -1.052 RESID 69 (K): CB 31.840 31.840 32.306 -0.466 RESID 69 (K): H 7.950 7.950 8.514 -0.564 RESID 70 (K): N 121.286 121.286 119.047 2.239 RESID 70 (K): HA 3.960 3.960 3.951 0.009 RESID 70 (K): C 179.938 179.938 178.964 0.974 RESID 70 (K): CA 60.066 60.066 59.455 0.612 RESID 70 (K): CB 32.695 32.695 32.158 0.537 RESID 70 (K): H 8.184 8.184 7.625 0.559 RESID 71 (R): N 122.794 122.794 119.817 2.977 RESID 71 (R): HA 3.668 3.668 3.834 -0.166 RESID 71 (R): C 177.356 177.356 178.191 -0.835 RESID 71 (R): CA 60.127 60.127 60.077 0.050 RESID 71 (R): CB 29.668 29.668 30.110 -0.443 RESID 71 (R): H 9.290 9.290 8.139 1.151 RESID 72 (E): N 118.390 118.390 119.687 -1.297 RESID 72 (E): HA 4.096 4.096 4.126 -0.030 RESID 72 (E): C 179.073 179.073 179.021 0.052 RESID 72 (E): CA 59.456 59.456 59.129 0.327 RESID 72 (E): CB 29.615 29.615 29.209 0.406 RESID 72 (E): H 7.607 7.607 7.811 -0.204 RESID 73 (L): N 117.921 117.921 120.155 -2.234 RESID 73 (L): HA 4.032 4.032 3.995 0.037 RESID 73 (L): C 179.696 179.696 178.823 0.873 RESID 73 (L): CA 57.597 57.597 57.777 -0.180 RESID 73 (L): CB 41.815 41.815 41.729 0.086 RESID 73 (L): H 7.398 7.398 7.866 -0.468 RESID 74 (Y): N 122.662 122.662 119.275 3.387 RESID 74 (Y): HA 4.092 4.092 4.026 0.066 RESID 74 (Y): C 178.166 178.166 178.587 -0.421 RESID 74 (Y): CA 61.458 61.458 61.448 0.010 RESID 74 (Y): CB 38.778 38.778 38.611 0.167 RESID 74 (Y): H 8.316 8.316 8.282 0.034 RESID 75 (D): N 118.842 118.842 119.446 -0.604 RESID 75 (D): HA 4.423 4.423 4.469 -0.046 RESID 75 (D): C 177.726 177.726 177.683 0.043 RESID 75 (D): CA 56.177 56.177 56.794 -0.617 RESID 75 (D): CB 40.800 40.800 40.911 -0.111 RESID 75 (D): H 8.770 8.770 8.485 0.285 RESID 76 (K): N 118.955 118.955 118.392 0.563 RESID 76 (K): HA 4.130 4.130 4.267 -0.137 RESID 76 (K): C 177.006 177.006 177.339 -0.333 RESID 76 (K): CA 57.537 57.537 56.291 1.246 RESID 76 (K): CB 33.136 33.136 32.843 0.293 RESID 76 (K): H 7.610 7.610 7.704 -0.094 N HA C CA CB H RESID 12 (V): -1.762 0.015 0.037 -0.423 1.606 -0.392 RESID 13 (K): -3.086 -0.244 0.776 0.699 -0.165 -0.098 RESID 14 (E): 1.763 0.258 0.809 -0.359 1.573 -0.286 RESID 15 (T): 0.933 0.015 0.686 -0.646 0.913 0.157 RESID 16 (T): -3.218 0.001 0.674 2.902 1.820 0.802 RESID 17 (Y): -1.454 0.069 -0.748 -4.470 -0.925 -0.624 RESID 18 (Y): -2.221 -0.471 -0.088 -1.169 -1.286 -1.257 RESID 19 (D): 0.445 -0.035 1.824 0.459 0.144 -0.559 RESID 20 (V): 1.010 -0.134 -0.312 0.020 -0.387 -0.325 RESID 21 (L): -1.347 -0.012 -1.726 -0.247 0.862 -0.914 RESID 22 (G): 1.004 ----- 1.121 0.556 ----- 0.275 RESID 23 (V): -7.798 0.418 0.275 -2.156 -0.075 -0.414 RESID 24 (K): -2.423 -0.147 -0.666 -0.395 0.100 0.012 RESID 25 (P): ----- -2.014 -1.229 -1.573 -0.112 ----- RESID 26 (N): -2.855 -0.316 1.550 0.195 -1.497 -1.103 RESID 27 (A): -0.370 -0.095 2.315 0.955 -0.703 0.096 RESID 28 (T): -0.707 0.101 -0.200 0.327 0.919 0.849 RESID 29 (Q): -2.451 0.132 0.671 -0.516 -0.732 0.170 RESID 30 (E): 0.400 0.017 0.467 0.218 -0.031 -0.142 RESID 31 (E): -0.215 -0.204 1.295 0.527 0.752 -0.400 RESID 32 (L): 0.425 -0.056 -1.438 0.601 1.265 -0.186 RESID 33 (K): -0.058 -0.174 -0.214 0.121 0.421 0.223 RESID 34 (K): -1.396 -0.128 0.422 0.481 0.384 -0.116 RESID 35 (A): 0.421 0.072 0.951 -0.034 0.471 -0.190 RESID 36 (Y): -2.203 -0.152 -1.438 0.054 0.886 0.471 RESID 37 (R): -0.885 -0.236 0.452 -0.401 -0.241 -0.061 RESID 38 (K): -3.322 -0.143 0.336 0.011 0.213 -0.178 RESID 39 (L): 0.528 -0.222 -0.068 -0.257 0.798 -0.336 RESID 40 (A): 1.327 -0.194 0.412 0.025 -1.228 0.784 RESID 41 (L): -1.368 0.105 -0.552 -0.139 0.328 -0.302 RESID 42 (K): -0.593 -0.100 -0.903 -0.334 0.754 -0.339 RESID 43 (Y): -1.133 0.108 -0.308 0.493 1.902 -0.706 RESID 44 (H): -1.973 -0.371 0.107 -0.234 -0.074 0.243 RESID 45 (P): ----- -0.286 -0.099 -0.452 0.111 ----- RESID 46 (D): 2.093 -0.185 -0.009 -0.026 -0.346 2.456 RESID 47 (K): -1.209 -0.072 0.018 -1.384 -0.862 0.143 RESID 48 (N): -2.290 -0.126 -0.722 -0.506 -0.627 -0.402 RESID 49 (P): ----- -0.083 0.174 -0.610 0.054 ----- RESID 50 (N): -0.738 0.099 -0.034 -0.183 1.410 -0.267 RESID 51 (E): 1.077 0.190 -1.147 -0.097 -0.145 -0.339 RESID 52 (G): -1.283 ----- 0.867 0.766 ----- 0.454 RESID 53 (E): 0.685 -0.066 0.096 -0.272 -0.101 -0.114 RESID 54 (K): 1.240 -0.162 0.048 -0.088 -0.839 0.329 RESID 55 (F): -2.595 -0.077 1.133 1.254 -0.485 0.438 RESID 56 (K): 1.118 0.050 0.206 -0.274 0.024 -0.062 RESID 57 (Q): 0.667 -0.002 0.647 0.257 -0.061 0.121 RESID 58 (I): -2.052 -0.014 -0.999 -0.474 0.759 0.497 RESID 59 (S): 0.645 -0.084 -1.159 0.651 ----- -0.287 RESID 60 (Q): 1.169 -0.190 -1.211 -0.014 -0.243 0.152 RESID 61 (A): -3.059 -1.254 -0.816 -0.764 0.087 -0.636 RESID 62 (Y): -4.255 -0.307 0.159 0.863 1.015 -0.715 RESID 63 (E): 1.531 -0.328 -0.788 0.407 0.397 0.380 RESID 64 (V): -2.751 -0.309 -1.548 0.256 0.215 -0.323 RESID 65 (L): -8.170 -0.408 -0.517 0.301 1.824 -0.937 RESID 66 (S): -2.048 0.191 -0.721 -0.610 0.170 0.325 RESID 67 (D): 3.435 -0.142 -0.245 -1.157 -0.726 -0.455 RESID 68 (A): -2.320 -0.035 1.631 0.399 -0.247 -0.364 RESID 69 (K): -0.930 0.150 0.946 -1.052 -0.466 -0.564 RESID 70 (K): 2.239 0.009 0.974 0.612 0.537 0.559 RESID 71 (R): 2.977 -0.166 -0.835 0.050 -0.443 1.151 RESID 72 (E): -1.297 -0.030 0.052 0.327 0.406 -0.204 RESID 73 (L): -2.234 0.037 0.873 -0.180 0.086 -0.468 RESID 74 (Y): 3.387 0.066 -0.421 0.010 0.167 0.034 RESID 75 (D): -0.604 -0.046 0.043 -0.617 -0.111 0.285 RESID 76 (K): 0.563 -0.137 -0.333 1.246 0.293 -0.094 DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 62 Average Difference: 0.800 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 68 Average Difference: 0.110 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 66 Average Difference: -0.027 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 66 Average Difference: 0.081 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.786 ppm Count: 63 Average Difference: -0.151 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 62 Average Difference: 0.061 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.448 -0.102 RESID 11 (M): C 175.801 175.801 175.211 0.590 RESID 11 (M): CA 55.614 55.614 53.595 2.019 RESID 11 (M): CB 32.925 32.925 32.289 0.636 RESID 12 (V): N 121.226 121.226 125.540 -4.314 RESID 12 (V): HA 4.026 4.026 4.057 -0.031 RESID 12 (V): C 175.701 175.701 175.836 -0.135 RESID 12 (V): CA 62.188 62.188 62.328 -0.140 RESID 12 (V): CB 32.882 32.882 30.997 1.885 RESID 12 (V): H 7.988 7.988 8.558 -0.570 RESID 13 (K): N 125.255 125.255 128.419 -3.164 RESID 13 (K): HA 4.211 4.211 4.441 -0.230 RESID 13 (K): C 176.121 176.121 175.589 0.532 RESID 13 (K): CA 56.355 56.355 55.356 0.999 RESID 13 (K): CB 33.019 33.019 32.892 0.127 RESID 13 (K): H 8.281 8.281 8.385 -0.104 RESID 14 (E): N 123.004 123.004 123.299 -0.295 RESID 14 (E): HA 4.305 4.305 4.003 0.302 RESID 14 (E): C 176.107 176.107 175.263 0.844 RESID 14 (E): CA 56.343 56.343 56.288 0.055 RESID 14 (E): CB 30.534 30.534 29.572 0.963 RESID 14 (E): H 8.424 8.424 8.687 -0.263 RESID 15 (T): N 115.895 115.895 116.747 -0.852 RESID 15 (T): HA 4.538 4.538 4.582 -0.044 RESID 15 (T): C 175.233 175.233 174.718 0.515 RESID 15 (T): CA 61.981 61.981 62.278 -0.297 RESID 15 (T): CB 69.865 69.865 69.422 0.443 RESID 15 (T): H 8.335 8.335 8.227 0.108 RESID 16 (T): N 116.992 116.992 117.242 -0.250 RESID 16 (T): HA 4.366 4.366 4.306 0.060 RESID 16 (T): C 176.090 176.090 175.598 0.492 RESID 16 (T): CA 62.172 62.172 60.258 1.914 RESID 16 (T): CB 71.997 71.997 70.711 1.286 RESID 16 (T): H 8.798 8.798 8.298 0.500 RESID 17 (Y): N 117.617 117.617 120.629 -3.012 RESID 17 (Y): HA 4.329 4.329 4.187 0.142 RESID 17 (Y): C 177.105 177.105 178.281 -1.176 RESID 17 (Y): CA 57.577 57.577 62.111 -4.534 RESID 17 (Y): CB 37.113 37.113 37.362 -0.249 RESID 17 (Y): H 8.292 8.292 8.713 -0.421 RESID 18 (Y): N 115.048 115.048 117.099 -2.051 RESID 18 (Y): HA 3.775 3.775 4.241 -0.466 RESID 18 (Y): C 177.771 177.771 177.919 -0.148 RESID 18 (Y): CA 61.430 61.430 60.781 0.649 RESID 18 (Y): CB 36.495 36.495 37.566 -1.071 RESID 18 (Y): H 7.047 7.047 8.482 -1.435 RESID 19 (D): N 119.520 119.520 120.037 -0.517 RESID 19 (D): HA 4.406 4.406 4.452 -0.046 RESID 19 (D): C 180.128 180.128 178.705 1.423 RESID 19 (D): CA 57.475 57.475 57.115 0.360 RESID 19 (D): CB 40.659 40.659 40.847 -0.188 RESID 19 (D): H 7.685 7.685 8.103 -0.418 RESID 20 (V): N 119.772 119.772 119.201 0.571 RESID 20 (V): HA 3.608 3.608 3.748 -0.140 RESID 20 (V): C 177.026 177.026 177.601 -0.575 RESID 20 (V): CA 65.840 65.840 65.897 -0.057 RESID 20 (V): CB 31.530 31.530 31.532 -0.002 RESID 20 (V): H 8.004 8.004 8.394 -0.390 RESID 21 (L): N 115.252 115.252 115.287 -0.035 RESID 21 (L): HA 4.281 4.281 4.452 -0.171 RESID 21 (L): C 175.757 175.757 176.883 -1.126 RESID 21 (L): CA 54.554 54.554 54.511 0.043 RESID 21 (L): CB 42.869 42.869 41.381 1.488 RESID 21 (L): H 6.847 6.847 7.479 -0.632 RESID 22 (G): N 108.227 108.227 107.386 0.841 RESID 22 (G): C 175.361 175.361 174.259 1.102 RESID 22 (G): CA 46.574 46.574 45.732 0.842 RESID 22 (G): H 7.874 7.874 7.329 0.545 RESID 23 (V): N 110.675 110.675 118.664 -7.989 RESID 23 (V): HA 4.767 4.767 4.456 0.311 RESID 23 (V): C 174.674 174.674 174.425 0.249 RESID 23 (V): CA 58.349 58.349 59.837 -1.488 RESID 23 (V): CB 34.938 34.938 35.200 -0.262 RESID 23 (V): H 7.815 7.815 8.003 -0.188 RESID 24 (K): N 119.948 119.948 124.388 -4.440 RESID 24 (K): HA 4.488 4.488 4.756 -0.268 RESID 24 (K): C 175.442 175.442 176.165 -0.723 RESID 24 (K): CA 54.001 54.001 54.281 -0.280 RESID 24 (K): CB 32.197 32.197 31.835 0.362 RESID 24 (K): H 8.329 8.329 8.560 -0.231 RESID 25 (P): HA 2.421 2.421 4.168 -1.747 RESID 25 (P): C 175.635 175.635 176.246 -0.611 RESID 25 (P): CA 63.362 63.362 64.834 -1.472 RESID 25 (P): CB 31.839 31.839 31.632 0.207 RESID 26 (N): N 111.739 111.739 113.290 -1.551 RESID 26 (N): HA 4.518 4.518 4.712 -0.194 RESID 26 (N): C 175.820 175.820 174.518 1.302 RESID 26 (N): CA 51.525 51.525 51.724 -0.199 RESID 26 (N): CB 36.829 36.829 37.300 -0.471 RESID 26 (N): H 7.138 7.138 8.257 -1.119 RESID 27 (A): N 122.829 122.829 124.850 -2.021 RESID 27 (A): HA 4.325 4.325 4.477 -0.152 RESID 27 (A): C 178.726 178.726 177.733 0.993 RESID 27 (A): CA 52.961 52.961 52.346 0.615 RESID 27 (A): CB 19.159 19.159 19.883 -0.724 RESID 27 (A): H 7.637 7.637 7.659 -0.022 RESID 28 (T): N 113.468 113.468 114.373 -0.905 RESID 28 (T): HA 4.493 4.493 4.382 0.111 RESID 28 (T): C 175.641 175.641 175.876 -0.235 RESID 28 (T): CA 60.592 60.592 61.680 -1.088 RESID 28 (T): CB 71.304 71.304 70.788 0.516 RESID 28 (T): H 8.829 8.829 8.153 0.676 RESID 29 (Q): N 119.445 119.445 122.099 -2.654 RESID 29 (Q): HA 4.035 4.035 3.946 0.089 RESID 29 (Q): C 179.117 179.117 178.525 0.592 RESID 29 (Q): CA 59.435 59.435 59.944 -0.508 RESID 29 (Q): CB 27.851 27.851 28.613 -0.762 RESID 29 (Q): H 9.015 9.015 8.806 0.209 RESID 30 (E): N 119.343 119.343 119.206 0.137 RESID 30 (E): HA 4.059 4.059 4.043 0.016 RESID 30 (E): C 179.097 179.097 178.550 0.547 RESID 30 (E): CA 59.847 59.847 59.623 0.224 RESID 30 (E): CB 29.356 29.356 29.372 -0.016 RESID 30 (E): H 8.549 8.549 8.692 -0.143 RESID 31 (E): N 120.562 120.562 120.645 -0.083 RESID 31 (E): HA 3.906 3.906 4.092 -0.186 RESID 31 (E): C 180.405 180.405 179.168 1.237 RESID 31 (E): CA 59.592 59.592 59.406 0.186 RESID 31 (E): CB 29.989 29.989 29.547 0.442 RESID 31 (E): H 7.768 7.768 8.167 -0.399 RESID 32 (L): N 120.518 120.518 120.206 0.312 RESID 32 (L): HA 3.963 3.963 4.005 -0.042 RESID 32 (L): C 177.873 177.873 178.966 -1.093 RESID 32 (L): CA 58.593 58.593 57.755 0.838 RESID 32 (L): CB 42.556 42.556 41.114 1.442 RESID 32 (L): H 8.475 8.475 8.618 -0.143 RESID 33 (K): N 119.091 119.091 119.715 -0.624 RESID 33 (K): HA 4.000 4.000 4.233 -0.233 RESID 33 (K): C 178.701 178.701 178.986 -0.285 RESID 33 (K): CA 60.274 60.274 59.960 0.314 RESID 33 (K): CB 32.656 32.656 32.406 0.251 RESID 33 (K): H 8.077 8.077 7.779 0.298 RESID 34 (K): N 118.527 118.527 119.115 -0.588 RESID 34 (K): HA 3.890 3.890 4.042 -0.152 RESID 34 (K): C 179.172 179.172 178.971 0.201 RESID 34 (K): CA 59.927 59.927 59.289 0.638 RESID 34 (K): CB 32.869 32.869 32.361 0.508 RESID 34 (K): H 7.986 7.986 8.139 -0.153 RESID 35 (A): N 122.190 122.190 122.810 -0.620 RESID 35 (A): HA 4.116 4.116 4.034 0.083 RESID 35 (A): C 179.982 179.982 178.915 1.067 RESID 35 (A): CA 55.157 55.157 55.243 -0.086 RESID 35 (A): CB 18.773 18.773 18.337 0.436 RESID 35 (A): H 7.917 7.917 8.381 -0.464 RESID 36 (Y): N 117.701 117.701 120.445 -2.744 RESID 36 (Y): HA 3.818 3.818 4.004 -0.186 RESID 36 (Y): C 176.344 176.344 177.371 -1.027 RESID 36 (Y): CA 61.468 61.468 61.218 0.250 RESID 36 (Y): CB 38.890 38.890 38.227 0.663 RESID 36 (Y): H 8.402 8.402 7.816 0.586 RESID 37 (R): N 117.423 117.423 119.090 -1.667 RESID 37 (R): HA 3.481 3.481 3.631 -0.150 RESID 37 (R): C 178.825 178.825 178.267 0.558 RESID 37 (R): CA 59.397 59.397 59.732 -0.335 RESID 37 (R): CB 29.710 29.710 30.004 -0.294 RESID 37 (R): H 8.264 8.264 8.227 0.036 RESID 38 (K): N 117.247 117.247 119.739 -2.492 RESID 38 (K): HA 3.905 3.905 4.006 -0.101 RESID 38 (K): C 179.444 179.444 179.143 0.301 RESID 38 (K): CA 59.450 59.450 59.412 0.038 RESID 38 (K): CB 32.609 32.609 32.334 0.275 RESID 38 (K): H 7.444 7.444 7.724 -0.280 RESID 39 (L): N 119.901 119.901 119.311 0.590 RESID 39 (L): HA 4.020 4.020 4.063 -0.043 RESID 39 (L): C 178.801 178.801 178.748 0.053 RESID 39 (L): CA 57.409 57.409 57.554 -0.145 RESID 39 (L): CB 42.388 42.388 41.606 0.782 RESID 39 (L): H 7.707 7.707 7.965 -0.258 RESID 40 (A): N 122.772 122.772 122.213 0.559 RESID 40 (A): HA 3.849 3.849 4.069 -0.220 RESID 40 (A): C 179.446 179.446 179.116 0.330 RESID 40 (A): CA 55.109 55.109 55.141 -0.032 RESID 40 (A): CB 17.116 17.116 17.896 -0.780 RESID 40 (A): H 8.931 8.931 8.188 0.743 RESID 41 (L): N 115.299 115.299 116.644 -1.345 RESID 41 (L): HA 3.977 3.977 3.963 0.014 RESID 41 (L): C 178.216 178.216 178.943 -0.727 RESID 41 (L): CA 57.088 57.088 57.032 0.056 RESID 41 (L): CB 42.162 42.162 41.669 0.493 RESID 41 (L): H 7.133 7.133 7.343 -0.210 RESID 42 (K): N 116.812 116.812 118.151 -1.339 RESID 42 (K): HA 3.925 3.925 3.821 0.104 RESID 42 (K): C 177.560 177.560 177.747 -0.187 RESID 42 (K): CA 57.885 57.885 58.028 -0.143 RESID 42 (K): CB 33.427 33.427 32.682 0.745 RESID 42 (K): H 7.038 7.038 7.396 -0.358 RESID 43 (Y): N 114.022 114.022 115.676 -1.654 RESID 43 (Y): HA 4.665 4.665 4.485 0.180 RESID 43 (Y): C 173.741 173.741 174.320 -0.579 RESID 43 (Y): CA 56.928 56.928 56.719 0.209 RESID 43 (Y): CB 39.579 39.579 37.928 1.651 RESID 43 (Y): H 7.683 7.683 8.072 -0.389 RESID 44 (H): N 120.947 120.947 117.511 3.436 RESID 44 (H): HA 3.697 3.697 4.362 -0.665 RESID 44 (H): C 174.925 174.925 174.446 0.479 RESID 44 (H): CA 56.229 56.229 53.809 2.420 RESID 44 (H): CB 30.852 30.852 29.405 1.447 RESID 44 (H): H 7.814 7.814 7.118 0.696 RESID 45 (P): HA 4.131 4.131 4.489 -0.358 RESID 45 (P): C 177.269 177.269 177.842 -0.573 RESID 45 (P): CA 64.723 64.723 64.636 0.087 RESID 45 (P): CB 32.070 32.070 31.586 0.484 RESID 46 (D): N 119.127 119.127 117.139 1.988 RESID 46 (D): HA 4.375 4.375 4.346 0.029 RESID 46 (D): C 177.284 177.284 177.224 0.060 RESID 46 (D): CA 56.020 56.020 56.486 -0.466 RESID 46 (D): CB 40.221 40.221 40.688 -0.467 RESID 46 (D): H 10.040 10.040 8.172 1.868 RESID 47 (K): N 117.416 117.416 116.674 0.742 RESID 47 (K): HA 4.315 4.315 4.252 0.063 RESID 47 (K): C 176.355 176.355 176.742 -0.387 RESID 47 (K): CA 55.880 55.880 56.733 -0.853 RESID 47 (K): CB 33.778 33.778 33.852 -0.074 RESID 47 (K): H 7.826 7.826 7.354 0.472 RESID 48 (N): N 116.573 116.573 118.232 -1.659 RESID 48 (N): HA 5.021 5.021 5.212 -0.191 RESID 48 (N): C 172.992 172.992 173.975 -0.983 RESID 48 (N): CA 50.467 50.467 51.083 -0.616 RESID 48 (N): CB 39.284 39.284 39.295 -0.011 RESID 48 (N): H 7.956 7.956 8.122 -0.166 RESID 49 (P): HA 4.448 4.448 4.441 0.007 RESID 49 (P): C 178.030 178.030 177.779 0.251 RESID 49 (P): CA 64.468 64.468 64.904 -0.436 RESID 49 (P): CB 32.173 32.173 32.029 0.144 RESID 50 (N): N 115.567 115.567 116.364 -0.797 RESID 50 (N): HA 4.748 4.748 4.573 0.175 RESID 50 (N): C 176.443 176.443 176.720 -0.277 RESID 50 (N): CA 54.677 54.677 55.604 -0.927 RESID 50 (N): CB 39.014 39.014 37.586 1.428 RESID 50 (N): H 8.398 8.398 8.794 -0.396 RESID 51 (E): N 119.270 119.270 119.006 0.264 RESID 51 (E): HA 4.797 4.797 4.521 0.276 RESID 51 (E): C 176.922 176.922 178.065 -1.143 RESID 51 (E): CA 55.916 55.916 56.292 -0.376 RESID 51 (E): CB 29.200 29.200 28.978 0.222 RESID 51 (E): H 7.485 7.485 7.727 -0.242 RESID 52 (G): N 107.541 107.541 108.560 -1.019 RESID 52 (G): C 176.755 176.755 175.464 1.291 RESID 52 (G): CA 47.914 47.914 46.830 1.084 RESID 52 (G): H 8.092 8.092 7.932 0.160 RESID 53 (E): N 121.603 121.603 121.246 0.357 RESID 53 (E): HA 4.065 4.065 4.061 0.004 RESID 53 (E): C 179.052 179.052 178.673 0.379 RESID 53 (E): CA 59.280 59.280 59.604 -0.324 RESID 53 (E): CB 28.968 28.968 29.431 -0.463 RESID 53 (E): H 8.496 8.496 7.785 0.711 RESID 54 (K): N 120.837 120.837 118.374 2.463 RESID 54 (K): HA 3.923 3.923 4.039 -0.116 RESID 54 (K): C 179.058 179.058 179.006 0.052 RESID 54 (K): CA 58.800 58.800 58.777 0.023 RESID 54 (K): CB 31.551 31.551 32.169 -0.618 RESID 54 (K): H 7.857 7.857 7.521 0.336 RESID 55 (F): N 118.608 118.608 121.166 -2.558 RESID 55 (F): HA 4.021 4.021 4.198 -0.177 RESID 55 (F): C 178.001 178.001 176.813 1.188 RESID 55 (F): CA 61.911 61.911 61.323 0.588 RESID 55 (F): CB 38.553 38.553 39.223 -0.670 RESID 55 (F): H 8.382 8.382 8.162 0.220 RESID 56 (K): N 120.898 120.898 119.069 1.829 RESID 56 (K): HA 3.828 3.828 3.979 -0.151 RESID 56 (K): C 178.817 178.817 179.033 -0.216 RESID 56 (K): CA 59.877 59.877 59.655 0.222 RESID 56 (K): CB 32.133 32.133 31.425 0.708 RESID 56 (K): H 8.111 8.111 7.994 0.117 RESID 57 (Q): N 118.600 118.600 118.536 0.064 RESID 57 (Q): HA 4.009 4.009 4.074 -0.065 RESID 57 (Q): C 179.333 179.333 178.802 0.531 RESID 57 (Q): CA 59.109 59.109 59.082 0.027 RESID 57 (Q): CB 28.595 28.595 28.524 0.070 RESID 57 (Q): H 7.613 7.613 7.611 0.002 RESID 58 (I): N 118.709 118.709 120.258 -1.549 RESID 58 (I): HA 3.559 3.559 3.596 -0.037 RESID 58 (I): C 177.152 177.152 178.121 -0.969 RESID 58 (I): CA 65.068 65.068 65.373 -0.305 RESID 58 (I): CB 38.381 38.381 37.659 0.722 RESID 58 (I): H 8.011 8.011 7.669 0.342 RESID 59 (S): N 116.112 116.112 114.751 1.361 RESID 59 (S): HA 3.948 3.948 3.897 0.051 RESID 59 (S): C 175.949 175.949 176.782 -0.833 RESID 59 (S): CA 62.315 62.315 61.860 0.455 RESID 59 (S): H 8.030 8.030 8.157 -0.127 RESID 60 (Q): N 122.099 122.099 120.669 1.430 RESID 60 (Q): HA 3.801 3.801 3.916 -0.115 RESID 60 (Q): C 176.942 176.942 178.256 -1.314 RESID 60 (Q): CA 58.762 58.762 58.765 -0.003 RESID 60 (Q): CB 28.498 28.498 28.803 -0.305 RESID 60 (Q): H 7.933 7.933 7.702 0.231 RESID 61 (A): N 119.367 119.367 122.243 -2.876 RESID 61 (A): HA 2.636 2.636 3.763 -1.127 RESID 61 (A): C 178.507 178.507 179.228 -0.721 RESID 61 (A): CA 54.126 54.126 54.814 -0.688 RESID 61 (A): CB 18.462 18.462 18.284 0.178 RESID 61 (A): H 7.354 7.354 7.823 -0.469 RESID 62 (Y): N 115.613 115.613 119.907 -4.294 RESID 62 (Y): HA 3.633 3.633 3.886 -0.253 RESID 62 (Y): C 177.421 177.421 177.273 0.148 RESID 62 (Y): CA 61.676 61.676 61.232 0.444 RESID 62 (Y): CB 39.162 39.162 37.917 1.245 RESID 62 (Y): H 7.994 7.994 8.615 -0.621 RESID 63 (E): N 121.396 121.396 119.122 2.274 RESID 63 (E): HA 3.347 3.347 3.623 -0.276 RESID 63 (E): C 177.687 177.687 178.960 -1.273 RESID 63 (E): CA 59.562 59.562 58.992 0.570 RESID 63 (E): CB 29.115 29.115 28.845 0.270 RESID 63 (E): H 8.151 8.151 7.852 0.299 RESID 64 (V): N 115.850 115.850 118.677 -2.827 RESID 64 (V): HA 3.377 3.377 3.641 -0.264 RESID 64 (V): C 175.925 175.925 177.050 -1.125 RESID 64 (V): CA 65.806 65.806 64.644 1.163 RESID 64 (V): CB 31.786 31.786 31.408 0.378 RESID 64 (V): H 6.814 6.814 7.195 -0.381 RESID 65 (L): N 111.438 111.438 120.054 -8.616 RESID 65 (L): HA 3.569 3.569 3.811 -0.242 RESID 65 (L): C 177.124 177.124 179.117 -1.993 RESID 65 (L): CA 56.645 56.645 57.630 -0.985 RESID 65 (L): CB 42.589 42.589 40.832 1.757 RESID 65 (L): H 7.398 7.398 8.296 -0.898 RESID 66 (S): N 108.642 108.642 111.311 -2.669 RESID 66 (S): HA 4.028 4.028 4.134 -0.106 RESID 66 (S): C 173.286 173.286 173.932 -0.646 RESID 66 (S): CA 59.232 59.232 59.676 -0.444 RESID 66 (S): CB 63.066 63.066 62.941 0.125 RESID 66 (S): H 7.700 7.700 7.646 0.054 RESID 67 (D): N 124.276 124.276 121.594 2.682 RESID 67 (D): HA 4.668 4.668 4.664 0.004 RESID 67 (D): C 174.913 174.913 175.520 -0.607 RESID 67 (D): CA 52.487 52.487 52.870 -0.383 RESID 67 (D): CB 43.218 43.218 42.190 1.028 RESID 67 (D): H 6.879 6.879 7.182 -0.303 RESID 68 (A): N 127.326 127.326 130.480 -3.154 RESID 68 (A): HA 3.853 3.853 3.904 -0.051 RESID 68 (A): C 180.336 180.336 178.769 1.567 RESID 68 (A): CA 55.912 55.912 55.384 0.528 RESID 68 (A): CB 18.645 18.645 18.783 -0.138 RESID 68 (A): H 8.693 8.693 8.842 -0.149 RESID 69 (K): N 116.929 116.929 118.573 -1.644 RESID 69 (K): HA 4.162 4.162 4.013 0.149 RESID 69 (K): C 179.515 179.515 178.842 0.673 RESID 69 (K): CA 58.562 58.562 59.464 -0.902 RESID 69 (K): CB 31.840 31.840 32.284 -0.444 RESID 69 (K): H 7.950 7.950 7.836 0.114 RESID 70 (K): N 121.286 121.286 118.917 2.369 RESID 70 (K): HA 3.960 3.960 4.065 -0.105 RESID 70 (K): C 179.938 179.938 179.007 0.931 RESID 70 (K): CA 60.066 60.066 59.570 0.496 RESID 70 (K): CB 32.695 32.695 32.384 0.311 RESID 70 (K): H 8.184 8.184 8.197 -0.013 RESID 71 (R): N 122.794 122.794 119.826 2.968 RESID 71 (R): HA 3.668 3.668 3.873 -0.205 RESID 71 (R): C 177.356 177.356 178.208 -0.852 RESID 71 (R): CA 60.127 60.127 60.137 -0.010 RESID 71 (R): CB 29.668 29.668 30.171 -0.503 RESID 71 (R): H 9.290 9.290 8.684 0.606 RESID 72 (E): N 118.390 118.390 119.481 -1.091 RESID 72 (E): HA 4.096 4.096 4.162 -0.066 RESID 72 (E): C 179.073 179.073 179.093 -0.020 RESID 72 (E): CA 59.456 59.456 59.121 0.335 RESID 72 (E): CB 29.615 29.615 29.090 0.525 RESID 72 (E): H 7.607 7.607 7.800 -0.193 RESID 73 (L): N 117.921 117.921 120.074 -2.153 RESID 73 (L): HA 4.032 4.032 3.960 0.072 RESID 73 (L): C 179.696 179.696 179.276 0.420 RESID 73 (L): CA 57.597 57.597 57.963 -0.366 RESID 73 (L): CB 41.815 41.815 41.658 0.157 RESID 73 (L): H 7.398 7.398 7.537 -0.139 RESID 74 (Y): N 122.662 122.662 118.381 4.281 RESID 74 (Y): HA 4.092 4.092 4.270 -0.178 RESID 74 (Y): C 178.166 178.166 178.577 -0.411 RESID 74 (Y): CA 61.458 61.458 61.015 0.443 RESID 74 (Y): CB 38.778 38.778 38.192 0.586 RESID 74 (Y): H 8.316 8.316 8.449 -0.133 RESID 75 (D): N 118.842 118.842 119.423 -0.581 RESID 75 (D): HA 4.423 4.423 4.563 -0.140 RESID 75 (D): C 177.726 177.726 177.536 0.190 RESID 75 (D): CA 56.177 56.177 56.784 -0.607 RESID 75 (D): CB 40.800 40.800 40.937 -0.137 RESID 75 (D): H 8.770 8.770 8.452 0.318 RESID 76 (K): N 118.955 118.955 117.507 1.448 RESID 76 (K): HA 4.130 4.130 4.440 -0.310 RESID 76 (K): C 177.006 177.006 177.611 -0.605 RESID 76 (K): CA 57.537 57.537 56.676 0.861 RESID 76 (K): CB 33.136 33.136 33.509 -0.373 RESID 76 (K): H 7.610 7.610 7.707 -0.097 N HA C CA CB H RESID 12 (V): -4.314 -0.031 -0.135 -0.140 1.885 -0.570 RESID 13 (K): -3.164 -0.230 0.532 0.999 0.127 -0.104 RESID 14 (E): -0.295 0.302 0.844 0.055 0.963 -0.263 RESID 15 (T): -0.852 -0.044 0.515 -0.297 0.443 0.108 RESID 16 (T): -0.250 0.060 0.492 1.914 1.286 0.500 RESID 17 (Y): -3.012 0.142 -1.176 -4.534 -0.249 -0.421 RESID 18 (Y): -2.051 -0.466 -0.148 0.649 -1.071 -1.435 RESID 19 (D): -0.517 -0.046 1.423 0.360 -0.188 -0.418 RESID 20 (V): 0.571 -0.140 -0.575 -0.057 -0.002 -0.390 RESID 21 (L): -0.035 -0.171 -1.126 0.043 1.488 -0.632 RESID 22 (G): 0.841 ----- 1.102 0.842 ----- 0.545 RESID 23 (V): -7.989 0.311 0.249 -1.488 -0.262 -0.188 RESID 24 (K): -4.440 -0.268 -0.723 -0.280 0.362 -0.231 RESID 25 (P): ----- -1.747 -0.611 -1.472 0.207 ----- RESID 26 (N): -1.551 -0.194 1.302 -0.199 -0.471 -1.119 RESID 27 (A): -2.021 -0.152 0.993 0.615 -0.724 -0.022 RESID 28 (T): -0.905 0.111 -0.235 -1.088 0.516 0.676 RESID 29 (Q): -2.654 0.089 0.592 -0.508 -0.762 0.209 RESID 30 (E): 0.137 0.016 0.547 0.224 -0.016 -0.143 RESID 31 (E): -0.083 -0.186 1.237 0.186 0.442 -0.399 RESID 32 (L): 0.312 -0.042 -1.093 0.838 1.442 -0.143 RESID 33 (K): -0.624 -0.233 -0.285 0.314 0.251 0.298 RESID 34 (K): -0.588 -0.152 0.201 0.638 0.508 -0.153 RESID 35 (A): -0.620 0.083 1.067 -0.086 0.436 -0.464 RESID 36 (Y): -2.744 -0.186 -1.027 0.250 0.663 0.586 RESID 37 (R): -1.667 -0.150 0.558 -0.335 -0.294 0.036 RESID 38 (K): -2.492 -0.101 0.301 0.038 0.275 -0.280 RESID 39 (L): 0.590 -0.043 0.053 -0.145 0.782 -0.258 RESID 40 (A): 0.559 -0.220 0.330 -0.032 -0.780 0.743 RESID 41 (L): -1.345 0.014 -0.727 0.056 0.493 -0.210 RESID 42 (K): -1.339 0.104 -0.187 -0.143 0.745 -0.358 RESID 43 (Y): -1.654 0.180 -0.579 0.209 1.651 -0.389 RESID 44 (H): 3.436 -0.665 0.479 2.420 1.447 0.696 RESID 45 (P): ----- -0.358 -0.573 0.087 0.484 ----- RESID 46 (D): 1.988 0.029 0.060 -0.466 -0.467 1.868 RESID 47 (K): 0.742 0.063 -0.387 -0.853 -0.074 0.472 RESID 48 (N): -1.659 -0.191 -0.983 -0.616 -0.011 -0.166 RESID 49 (P): ----- 0.007 0.251 -0.436 0.144 ----- RESID 50 (N): -0.797 0.175 -0.277 -0.927 1.428 -0.396 RESID 51 (E): 0.264 0.276 -1.143 -0.376 0.222 -0.242 RESID 52 (G): -1.019 ----- 1.291 1.084 ----- 0.160 RESID 53 (E): 0.357 0.004 0.379 -0.324 -0.463 0.711 RESID 54 (K): 2.463 -0.116 0.052 0.023 -0.618 0.336 RESID 55 (F): -2.558 -0.177 1.188 0.588 -0.670 0.220 RESID 56 (K): 1.829 -0.151 -0.216 0.222 0.708 0.117 RESID 57 (Q): 0.064 -0.065 0.531 0.027 0.070 0.002 RESID 58 (I): -1.549 -0.037 -0.969 -0.305 0.722 0.342 RESID 59 (S): 1.361 0.051 -0.833 0.455 ----- -0.127 RESID 60 (Q): 1.430 -0.115 -1.314 -0.003 -0.305 0.231 RESID 61 (A): -2.876 -1.127 -0.721 -0.688 0.178 -0.469 RESID 62 (Y): -4.294 -0.253 0.148 0.444 1.245 -0.621 RESID 63 (E): 2.274 -0.276 -1.273 0.570 0.270 0.299 RESID 64 (V): -2.827 -0.264 -1.125 1.163 0.378 -0.381 RESID 65 (L): -8.616 -0.242 -1.993 -0.985 1.757 -0.898 RESID 66 (S): -2.669 -0.106 -0.646 -0.444 0.125 0.054 RESID 67 (D): 2.682 0.004 -0.607 -0.383 1.028 -0.303 RESID 68 (A): -3.154 -0.051 1.567 0.528 -0.138 -0.149 RESID 69 (K): -1.644 0.149 0.673 -0.902 -0.444 0.114 RESID 70 (K): 2.369 -0.105 0.931 0.496 0.311 -0.013 RESID 71 (R): 2.968 -0.205 -0.852 -0.010 -0.503 0.606 RESID 72 (E): -1.091 -0.066 -0.020 0.335 0.525 -0.193 RESID 73 (L): -2.153 0.072 0.420 -0.366 0.157 -0.139 RESID 74 (Y): 4.281 -0.178 -0.411 0.443 0.586 -0.133 RESID 75 (D): -0.581 -0.140 0.190 -0.607 -0.137 0.318 RESID 76 (K): 1.448 -0.310 -0.605 0.861 -0.373 -0.097 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 62 Average Difference: 0.834 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 68 Average Difference: 0.106 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 66 Average Difference: 0.038 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 66 Average Difference: -0.008 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 63 Average Difference: -0.291 +/- 0.684 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 62 Average Difference: 0.043 +/- 0.499 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.738 -0.392 RESID 11 (M): C 175.801 175.801 175.220 0.581 RESID 11 (M): CA 55.614 55.614 54.948 0.666 RESID 11 (M): CB 32.925 32.925 33.960 -1.035 RESID 12 (V): N 121.226 121.226 122.942 -1.716 RESID 12 (V): HA 4.026 4.026 4.301 -0.275 RESID 12 (V): C 175.701 175.701 174.393 1.308 RESID 12 (V): CA 62.188 62.188 62.437 -0.249 RESID 12 (V): CB 32.882 32.882 32.205 0.677 RESID 12 (V): H 7.988 7.988 8.486 -0.498 RESID 13 (K): N 125.255 125.255 127.463 -2.208 RESID 13 (K): HA 4.211 4.211 4.487 -0.276 RESID 13 (K): C 176.121 176.121 175.454 0.667 RESID 13 (K): CA 56.355 56.355 56.232 0.123 RESID 13 (K): CB 33.019 33.019 32.663 0.356 RESID 13 (K): H 8.281 8.281 8.597 -0.316 RESID 14 (E): N 123.004 123.004 123.318 -0.314 RESID 14 (E): HA 4.305 4.305 4.034 0.272 RESID 14 (E): C 176.107 176.107 175.470 0.637 RESID 14 (E): CA 56.343 56.343 56.322 0.021 RESID 14 (E): CB 30.534 30.534 29.828 0.706 RESID 14 (E): H 8.424 8.424 8.623 -0.199 RESID 15 (T): N 115.895 115.895 117.271 -1.376 RESID 15 (T): HA 4.538 4.538 4.404 0.134 RESID 15 (T): C 175.233 175.233 174.409 0.824 RESID 15 (T): CA 61.981 61.981 62.561 -0.580 RESID 15 (T): CB 69.865 69.865 68.918 0.947 RESID 15 (T): H 8.335 8.335 8.324 0.011 RESID 16 (T): N 116.992 116.992 119.645 -2.653 RESID 16 (T): HA 4.366 4.366 4.363 0.003 RESID 16 (T): C 176.090 176.090 175.669 0.421 RESID 16 (T): CA 62.172 62.172 59.548 2.624 RESID 16 (T): CB 71.997 71.997 70.941 1.056 RESID 16 (T): H 8.798 8.798 8.077 0.721 RESID 17 (Y): N 117.617 117.617 120.216 -2.599 RESID 17 (Y): HA 4.329 4.329 4.279 0.050 RESID 17 (Y): C 177.105 177.105 177.783 -0.678 RESID 17 (Y): CA 57.577 57.577 61.910 -4.333 RESID 17 (Y): CB 37.113 37.113 38.065 -0.952 RESID 17 (Y): H 8.292 8.292 8.681 -0.389 RESID 18 (Y): N 115.048 115.048 117.758 -2.710 RESID 18 (Y): HA 3.775 3.775 4.321 -0.546 RESID 18 (Y): C 177.771 177.771 177.663 0.108 RESID 18 (Y): CA 61.430 61.430 61.404 0.026 RESID 18 (Y): CB 36.495 36.495 37.520 -1.025 RESID 18 (Y): H 7.047 7.047 8.004 -0.957 RESID 19 (D): N 119.520 119.520 119.012 0.508 RESID 19 (D): HA 4.406 4.406 4.449 -0.043 RESID 19 (D): C 180.128 180.128 178.420 1.708 RESID 19 (D): CA 57.475 57.475 57.530 -0.055 RESID 19 (D): CB 40.659 40.659 40.587 0.072 RESID 19 (D): H 7.685 7.685 8.487 -0.802 RESID 20 (V): N 119.772 119.772 119.065 0.707 RESID 20 (V): HA 3.608 3.608 3.687 -0.079 RESID 20 (V): C 177.026 177.026 177.214 -0.188 RESID 20 (V): CA 65.840 65.840 65.734 0.106 RESID 20 (V): CB 31.530 31.530 31.933 -0.404 RESID 20 (V): H 8.004 8.004 8.218 -0.214 RESID 21 (L): N 115.252 115.252 115.275 -0.023 RESID 21 (L): HA 4.281 4.281 4.389 -0.108 RESID 21 (L): C 175.757 175.757 177.500 -1.743 RESID 21 (L): CA 54.554 54.554 54.590 -0.035 RESID 21 (L): CB 42.869 42.869 41.766 1.103 RESID 21 (L): H 6.847 6.847 7.590 -0.743 RESID 22 (G): N 108.227 108.227 107.179 1.048 RESID 22 (G): C 175.361 175.361 174.287 1.074 RESID 22 (G): CA 46.574 46.574 45.724 0.850 RESID 22 (G): H 7.874 7.874 7.683 0.191 RESID 23 (V): N 110.675 110.675 119.630 -8.955 RESID 23 (V): HA 4.767 4.767 4.344 0.423 RESID 23 (V): C 174.674 174.674 174.753 -0.079 RESID 23 (V): CA 58.349 58.349 60.329 -1.980 RESID 23 (V): CB 34.938 34.938 35.293 -0.355 RESID 23 (V): H 7.815 7.815 8.199 -0.384 RESID 24 (K): N 119.948 119.948 122.906 -2.958 RESID 24 (K): HA 4.488 4.488 4.781 -0.293 RESID 24 (K): C 175.442 175.442 176.368 -0.926 RESID 24 (K): CA 54.001 54.001 54.366 -0.365 RESID 24 (K): CB 32.197 32.197 31.625 0.572 RESID 24 (K): H 8.329 8.329 7.992 0.337 RESID 25 (P): HA 2.421 2.421 4.391 -1.970 RESID 25 (P): C 175.635 175.635 176.715 -1.080 RESID 25 (P): CA 63.362 63.362 65.221 -1.859 RESID 25 (P): CB 31.839 31.839 31.820 0.019 RESID 26 (N): N 111.739 111.739 113.756 -2.017 RESID 26 (N): HA 4.518 4.518 4.856 -0.338 RESID 26 (N): C 175.820 175.820 174.467 1.353 RESID 26 (N): CA 51.525 51.525 52.225 -0.700 RESID 26 (N): CB 36.829 36.829 38.293 -1.464 RESID 26 (N): H 7.138 7.138 8.373 -1.235 RESID 27 (A): N 122.829 122.829 124.153 -1.324 RESID 27 (A): HA 4.325 4.325 4.299 0.026 RESID 27 (A): C 178.726 178.726 177.088 1.638 RESID 27 (A): CA 52.961 52.961 52.376 0.585 RESID 27 (A): CB 19.159 19.159 19.806 -0.647 RESID 27 (A): H 7.637 7.637 7.595 0.042 RESID 28 (T): N 113.468 113.468 114.852 -1.384 RESID 28 (T): HA 4.493 4.493 4.402 0.091 RESID 28 (T): C 175.641 175.641 175.879 -0.238 RESID 28 (T): CA 60.592 60.592 61.502 -0.910 RESID 28 (T): CB 71.304 71.304 70.928 0.376 RESID 28 (T): H 8.829 8.829 8.208 0.621 RESID 29 (Q): N 119.445 119.445 122.027 -2.582 RESID 29 (Q): HA 4.035 4.035 3.932 0.103 RESID 29 (Q): C 179.117 179.117 178.423 0.694 RESID 29 (Q): CA 59.435 59.435 59.751 -0.316 RESID 29 (Q): CB 27.851 27.851 28.623 -0.773 RESID 29 (Q): H 9.015 9.015 8.822 0.193 RESID 30 (E): N 119.343 119.343 119.392 -0.049 RESID 30 (E): HA 4.059 4.059 4.127 -0.068 RESID 30 (E): C 179.097 179.097 178.543 0.554 RESID 30 (E): CA 59.847 59.847 59.224 0.623 RESID 30 (E): CB 29.356 29.356 29.094 0.262 RESID 30 (E): H 8.549 8.549 8.543 0.006 RESID 31 (E): N 120.562 120.562 120.527 0.035 RESID 31 (E): HA 3.906 3.906 4.090 -0.184 RESID 31 (E): C 180.405 180.405 179.087 1.318 RESID 31 (E): CA 59.592 59.592 59.345 0.247 RESID 31 (E): CB 29.989 29.989 29.567 0.422 RESID 31 (E): H 7.768 7.768 8.180 -0.412 RESID 32 (L): N 120.518 120.518 120.159 0.359 RESID 32 (L): HA 3.963 3.963 3.995 -0.032 RESID 32 (L): C 177.873 177.873 178.942 -1.069 RESID 32 (L): CA 58.593 58.593 57.802 0.791 RESID 32 (L): CB 42.556 42.556 41.195 1.361 RESID 32 (L): H 8.475 8.475 8.662 -0.187 RESID 33 (K): N 119.091 119.091 119.636 -0.545 RESID 33 (K): HA 4.000 4.000 4.191 -0.191 RESID 33 (K): C 178.701 178.701 179.021 -0.320 RESID 33 (K): CA 60.274 60.274 59.856 0.418 RESID 33 (K): CB 32.656 32.656 32.375 0.281 RESID 33 (K): H 8.077 8.077 7.752 0.325 RESID 34 (K): N 118.527 118.527 118.752 -0.225 RESID 34 (K): HA 3.890 3.890 4.082 -0.192 RESID 34 (K): C 179.172 179.172 179.004 0.168 RESID 34 (K): CA 59.927 59.927 58.760 1.167 RESID 34 (K): CB 32.869 32.869 31.936 0.933 RESID 34 (K): H 7.986 7.986 8.112 -0.126 RESID 35 (A): N 122.190 122.190 122.814 -0.624 RESID 35 (A): HA 4.116 4.116 4.042 0.074 RESID 35 (A): C 179.982 179.982 178.940 1.042 RESID 35 (A): CA 55.157 55.157 55.287 -0.130 RESID 35 (A): CB 18.773 18.773 18.241 0.531 RESID 35 (A): H 7.917 7.917 8.377 -0.460 RESID 36 (Y): N 117.701 117.701 120.396 -2.695 RESID 36 (Y): HA 3.818 3.818 4.001 -0.183 RESID 36 (Y): C 176.344 176.344 177.543 -1.199 RESID 36 (Y): CA 61.468 61.468 61.459 0.009 RESID 36 (Y): CB 38.890 38.890 38.216 0.674 RESID 36 (Y): H 8.402 8.402 7.817 0.585 RESID 37 (R): N 117.423 117.423 118.955 -1.532 RESID 37 (R): HA 3.481 3.481 3.689 -0.208 RESID 37 (R): C 178.825 178.825 178.314 0.511 RESID 37 (R): CA 59.397 59.397 59.602 -0.205 RESID 37 (R): CB 29.710 29.710 30.084 -0.374 RESID 37 (R): H 8.264 8.264 8.179 0.085 RESID 38 (K): N 117.247 117.247 120.073 -2.826 RESID 38 (K): HA 3.905 3.905 4.026 -0.121 RESID 38 (K): C 179.444 179.444 179.195 0.249 RESID 38 (K): CA 59.450 59.450 59.461 -0.011 RESID 38 (K): CB 32.609 32.609 32.327 0.282 RESID 38 (K): H 7.444 7.444 7.863 -0.419 RESID 39 (L): N 119.901 119.901 119.263 0.638 RESID 39 (L): HA 4.020 4.020 4.049 -0.029 RESID 39 (L): C 178.801 178.801 178.677 0.124 RESID 39 (L): CA 57.409 57.409 57.537 -0.128 RESID 39 (L): CB 42.388 42.388 41.635 0.753 RESID 39 (L): H 7.707 7.707 8.097 -0.390 RESID 40 (A): N 122.772 122.772 122.319 0.453 RESID 40 (A): HA 3.849 3.849 3.981 -0.132 RESID 40 (A): C 179.446 179.446 179.425 0.021 RESID 40 (A): CA 55.109 55.109 55.079 0.030 RESID 40 (A): CB 17.116 17.116 18.100 -0.984 RESID 40 (A): H 8.931 8.931 8.120 0.811 RESID 41 (L): N 115.299 115.299 116.735 -1.436 RESID 41 (L): HA 3.977 3.977 3.979 -0.002 RESID 41 (L): C 178.216 178.216 178.338 -0.122 RESID 41 (L): CA 57.088 57.088 57.179 -0.091 RESID 41 (L): CB 42.162 42.162 41.687 0.475 RESID 41 (L): H 7.133 7.133 7.428 -0.295 RESID 42 (K): N 116.812 116.812 116.601 0.211 RESID 42 (K): HA 3.925 3.925 4.011 -0.086 RESID 42 (K): C 177.560 177.560 177.605 -0.045 RESID 42 (K): CA 57.885 57.885 57.511 0.374 RESID 42 (K): CB 33.427 33.427 32.969 0.458 RESID 42 (K): H 7.038 7.038 7.309 -0.271 RESID 43 (Y): N 114.022 114.022 115.632 -1.610 RESID 43 (Y): HA 4.665 4.665 4.447 0.218 RESID 43 (Y): C 173.741 173.741 174.033 -0.292 RESID 43 (Y): CA 56.928 56.928 56.208 0.720 RESID 43 (Y): CB 39.579 39.579 37.533 2.046 RESID 43 (Y): H 7.683 7.683 8.001 -0.318 RESID 44 (H): N 120.947 120.947 116.156 4.791 RESID 44 (H): HA 3.697 3.697 4.509 -0.812 RESID 44 (H): C 174.925 174.925 174.963 -0.038 RESID 44 (H): CA 56.229 56.229 54.233 1.996 RESID 44 (H): CB 30.852 30.852 29.335 1.517 RESID 44 (H): H 7.814 7.814 7.565 0.249 RESID 45 (P): HA 4.131 4.131 4.579 -0.448 RESID 45 (P): C 177.269 177.269 177.693 -0.424 RESID 45 (P): CA 64.723 64.723 64.315 0.408 RESID 45 (P): CB 32.070 32.070 31.828 0.241 RESID 46 (D): N 119.127 119.127 118.126 1.001 RESID 46 (D): HA 4.375 4.375 4.402 -0.027 RESID 46 (D): C 177.284 177.284 177.223 0.061 RESID 46 (D): CA 56.020 56.020 56.968 -0.948 RESID 46 (D): CB 40.221 40.221 40.230 -0.009 RESID 46 (D): H 10.040 10.040 8.513 1.527 RESID 47 (K): N 117.416 117.416 116.941 0.475 RESID 47 (K): HA 4.315 4.315 4.470 -0.155 RESID 47 (K): C 176.355 176.355 177.123 -0.768 RESID 47 (K): CA 55.880 55.880 56.291 -0.411 RESID 47 (K): CB 33.778 33.778 34.334 -0.556 RESID 47 (K): H 7.826 7.826 7.586 0.240 RESID 48 (N): N 116.573 116.573 118.607 -2.034 RESID 48 (N): HA 5.021 5.021 5.133 -0.112 RESID 48 (N): C 172.992 172.992 174.152 -1.160 RESID 48 (N): CA 50.467 50.467 51.071 -0.604 RESID 48 (N): CB 39.284 39.284 39.244 0.040 RESID 48 (N): H 7.956 7.956 8.492 -0.536 RESID 49 (P): HA 4.448 4.448 4.383 0.065 RESID 49 (P): C 178.030 178.030 178.053 -0.023 RESID 49 (P): CA 64.468 64.468 64.772 -0.304 RESID 49 (P): CB 32.173 32.173 32.022 0.152 RESID 50 (N): N 115.567 115.567 117.547 -1.980 RESID 50 (N): HA 4.748 4.748 4.551 0.197 RESID 50 (N): C 176.443 176.443 176.857 -0.414 RESID 50 (N): CA 54.677 54.677 55.722 -1.046 RESID 50 (N): CB 39.014 39.014 38.049 0.965 RESID 50 (N): H 8.398 8.398 8.687 -0.289 RESID 51 (E): N 119.270 119.270 119.017 0.253 RESID 51 (E): HA 4.797 4.797 4.426 0.371 RESID 51 (E): C 176.922 176.922 177.853 -0.931 RESID 51 (E): CA 55.916 55.916 56.404 -0.488 RESID 51 (E): CB 29.200 29.200 29.019 0.181 RESID 51 (E): H 7.485 7.485 7.830 -0.345 RESID 52 (G): N 107.541 107.541 108.368 -0.827 RESID 52 (G): C 176.755 176.755 175.869 0.886 RESID 52 (G): CA 47.914 47.914 46.709 1.205 RESID 52 (G): H 8.092 8.092 7.754 0.338 RESID 53 (E): N 121.603 121.603 120.787 0.816 RESID 53 (E): HA 4.065 4.065 4.060 0.005 RESID 53 (E): C 179.052 179.052 178.869 0.183 RESID 53 (E): CA 59.280 59.280 59.403 -0.123 RESID 53 (E): CB 28.968 28.968 29.202 -0.234 RESID 53 (E): H 8.496 8.496 7.772 0.724 RESID 54 (K): N 120.837 120.837 119.245 1.592 RESID 54 (K): HA 3.923 3.923 4.061 -0.138 RESID 54 (K): C 179.058 179.058 178.810 0.248 RESID 54 (K): CA 58.800 58.800 58.385 0.415 RESID 54 (K): CB 31.551 31.551 32.051 -0.500 RESID 54 (K): H 7.857 7.857 7.735 0.122 RESID 55 (F): N 118.608 118.608 120.536 -1.928 RESID 55 (F): HA 4.021 4.021 4.063 -0.042 RESID 55 (F): C 178.001 178.001 176.817 1.184 RESID 55 (F): CA 61.911 61.911 60.989 0.922 RESID 55 (F): CB 38.553 38.553 39.093 -0.540 RESID 55 (F): H 8.382 8.382 7.847 0.535 RESID 56 (K): N 120.898 120.898 119.481 1.417 RESID 56 (K): HA 3.828 3.828 3.854 -0.026 RESID 56 (K): C 178.817 178.817 178.595 0.222 RESID 56 (K): CA 59.877 59.877 60.125 -0.248 RESID 56 (K): CB 32.133 32.133 32.003 0.130 RESID 56 (K): H 8.111 8.111 7.848 0.263 RESID 57 (Q): N 118.600 118.600 118.198 0.402 RESID 57 (Q): HA 4.009 4.009 4.043 -0.034 RESID 57 (Q): C 179.333 179.333 178.566 0.767 RESID 57 (Q): CA 59.109 59.109 58.663 0.446 RESID 57 (Q): CB 28.595 28.595 28.687 -0.092 RESID 57 (Q): H 7.613 7.613 7.489 0.124 RESID 58 (I): N 118.709 118.709 120.465 -1.756 RESID 58 (I): HA 3.559 3.559 3.573 -0.014 RESID 58 (I): C 177.152 177.152 178.063 -0.911 RESID 58 (I): CA 65.068 65.068 65.526 -0.458 RESID 58 (I): CB 38.381 38.381 37.584 0.797 RESID 58 (I): H 8.011 8.011 7.386 0.625 RESID 59 (S): N 116.112 116.112 114.903 1.209 RESID 59 (S): HA 3.948 3.948 3.993 -0.045 RESID 59 (S): C 175.949 175.949 176.919 -0.970 RESID 59 (S): CA 62.315 62.315 61.726 0.589 RESID 59 (S): H 8.030 8.030 8.224 -0.194 RESID 60 (Q): N 122.099 122.099 120.776 1.323 RESID 60 (Q): HA 3.801 3.801 3.944 -0.143 RESID 60 (Q): C 176.942 176.942 178.342 -1.400 RESID 60 (Q): CA 58.762 58.762 58.851 -0.089 RESID 60 (Q): CB 28.498 28.498 28.639 -0.141 RESID 60 (Q): H 7.933 7.933 7.574 0.359 RESID 61 (A): N 119.367 119.367 122.188 -2.821 RESID 61 (A): HA 2.636 2.636 3.802 -1.166 RESID 61 (A): C 178.507 178.507 179.283 -0.776 RESID 61 (A): CA 54.126 54.126 54.845 -0.719 RESID 61 (A): CB 18.462 18.462 18.284 0.178 RESID 61 (A): H 7.354 7.354 7.761 -0.407 RESID 62 (Y): N 115.613 115.613 120.122 -4.509 RESID 62 (Y): HA 3.633 3.633 3.906 -0.273 RESID 62 (Y): C 177.421 177.421 177.258 0.163 RESID 62 (Y): CA 61.676 61.676 61.009 0.667 RESID 62 (Y): CB 39.162 39.162 37.954 1.208 RESID 62 (Y): H 7.994 7.994 8.606 -0.612 RESID 63 (E): N 121.396 121.396 119.927 1.469 RESID 63 (E): HA 3.347 3.347 3.617 -0.270 RESID 63 (E): C 177.687 177.687 178.903 -1.216 RESID 63 (E): CA 59.562 59.562 59.215 0.347 RESID 63 (E): CB 29.115 29.115 29.488 -0.372 RESID 63 (E): H 8.151 8.151 7.984 0.167 RESID 64 (V): N 115.850 115.850 119.251 -3.401 RESID 64 (V): HA 3.377 3.377 3.731 -0.354 RESID 64 (V): C 175.925 175.925 177.671 -1.746 RESID 64 (V): CA 65.806 65.806 64.971 0.835 RESID 64 (V): CB 31.786 31.786 31.317 0.469 RESID 64 (V): H 6.814 6.814 7.259 -0.445 RESID 65 (L): N 111.438 111.438 121.439 -10.001 RESID 65 (L): HA 3.569 3.569 3.887 -0.318 RESID 65 (L): C 177.124 177.124 178.313 -1.189 RESID 65 (L): CA 56.645 56.645 57.417 -0.772 RESID 65 (L): CB 42.589 42.589 40.943 1.646 RESID 65 (L): H 7.398 7.398 8.321 -0.923 RESID 66 (S): N 108.642 108.642 109.732 -1.090 RESID 66 (S): HA 4.028 4.028 4.128 -0.100 RESID 66 (S): C 173.286 173.286 174.318 -1.032 RESID 66 (S): CA 59.232 59.232 59.687 -0.455 RESID 66 (S): CB 63.066 63.066 62.953 0.114 RESID 66 (S): H 7.700 7.700 7.701 -0.001 RESID 67 (D): N 124.276 124.276 121.107 3.169 RESID 67 (D): HA 4.668 4.668 4.720 -0.052 RESID 67 (D): C 174.913 174.913 175.288 -0.375 RESID 67 (D): CA 52.487 52.487 53.219 -0.732 RESID 67 (D): CB 43.218 43.218 42.928 0.290 RESID 67 (D): H 6.879 6.879 7.278 -0.399 RESID 68 (A): N 127.326 127.326 130.515 -3.189 RESID 68 (A): HA 3.853 3.853 3.912 -0.059 RESID 68 (A): C 180.336 180.336 178.985 1.351 RESID 68 (A): CA 55.912 55.912 55.642 0.271 RESID 68 (A): CB 18.645 18.645 18.716 -0.071 RESID 68 (A): H 8.693 8.693 8.535 0.158 RESID 69 (K): N 116.929 116.929 117.816 -0.887 RESID 69 (K): HA 4.162 4.162 4.027 0.135 RESID 69 (K): C 179.515 179.515 178.746 0.769 RESID 69 (K): CA 58.562 58.562 59.426 -0.864 RESID 69 (K): CB 31.840 31.840 32.176 -0.336 RESID 69 (K): H 7.950 7.950 8.400 -0.450 RESID 70 (K): N 121.286 121.286 119.091 2.195 RESID 70 (K): HA 3.960 3.960 3.959 0.001 RESID 70 (K): C 179.938 179.938 179.004 0.934 RESID 70 (K): CA 60.066 60.066 59.569 0.497 RESID 70 (K): CB 32.695 32.695 32.276 0.419 RESID 70 (K): H 8.184 8.184 8.259 -0.075 RESID 71 (R): N 122.794 122.794 119.966 2.828 RESID 71 (R): HA 3.668 3.668 3.860 -0.192 RESID 71 (R): C 177.356 177.356 177.996 -0.640 RESID 71 (R): CA 60.127 60.127 60.201 -0.074 RESID 71 (R): CB 29.668 29.668 30.159 -0.491 RESID 71 (R): H 9.290 9.290 8.455 0.835 RESID 72 (E): N 118.390 118.390 119.650 -1.260 RESID 72 (E): HA 4.096 4.096 4.125 -0.029 RESID 72 (E): C 179.073 179.073 179.217 -0.144 RESID 72 (E): CA 59.456 59.456 59.342 0.114 RESID 72 (E): CB 29.615 29.615 29.555 0.060 RESID 72 (E): H 7.607 7.607 7.732 -0.125 RESID 73 (L): N 117.921 117.921 119.746 -1.825 RESID 73 (L): HA 4.032 4.032 3.989 0.043 RESID 73 (L): C 179.696 179.696 179.192 0.504 RESID 73 (L): CA 57.597 57.597 57.552 0.045 RESID 73 (L): CB 41.815 41.815 41.766 0.049 RESID 73 (L): H 7.398 7.398 7.828 -0.430 RESID 74 (Y): N 122.662 122.662 119.699 2.963 RESID 74 (Y): HA 4.092 4.092 3.999 0.093 RESID 74 (Y): C 178.166 178.166 178.628 -0.462 RESID 74 (Y): CA 61.458 61.458 61.886 -0.428 RESID 74 (Y): CB 38.778 38.778 38.523 0.255 RESID 74 (Y): H 8.316 8.316 8.491 -0.175 RESID 75 (D): N 118.842 118.842 119.024 -0.182 RESID 75 (D): HA 4.423 4.423 4.552 -0.129 RESID 75 (D): C 177.726 177.726 177.439 0.287 RESID 75 (D): CA 56.177 56.177 56.918 -0.741 RESID 75 (D): CB 40.800 40.800 40.523 0.277 RESID 75 (D): H 8.770 8.770 8.549 0.221 RESID 76 (K): N 118.955 118.955 118.984 -0.029 RESID 76 (K): HA 4.130 4.130 4.281 -0.151 RESID 76 (K): C 177.006 177.006 177.191 -0.185 RESID 76 (K): CA 57.537 57.537 56.354 1.183 RESID 76 (K): CB 33.136 33.136 33.226 -0.090 RESID 76 (K): H 7.610 7.610 7.552 0.058 N HA C CA CB H RESID 12 (V): -1.716 -0.275 1.308 -0.249 0.677 -0.498 RESID 13 (K): -2.208 -0.276 0.667 0.123 0.356 -0.316 RESID 14 (E): -0.314 0.272 0.637 0.021 0.706 -0.199 RESID 15 (T): -1.376 0.134 0.824 -0.580 0.947 0.011 RESID 16 (T): -2.653 0.003 0.421 2.624 1.056 0.721 RESID 17 (Y): -2.599 0.050 -0.678 -4.333 -0.952 -0.389 RESID 18 (Y): -2.710 -0.546 0.108 0.026 -1.025 -0.957 RESID 19 (D): 0.508 -0.043 1.708 -0.055 0.072 -0.802 RESID 20 (V): 0.707 -0.079 -0.188 0.106 -0.404 -0.214 RESID 21 (L): -0.023 -0.108 -1.743 -0.035 1.103 -0.743 RESID 22 (G): 1.048 ----- 1.074 0.850 ----- 0.191 RESID 23 (V): -8.955 0.423 -0.079 -1.980 -0.355 -0.384 RESID 24 (K): -2.958 -0.293 -0.926 -0.365 0.572 0.337 RESID 25 (P): ----- -1.970 -1.080 -1.859 0.019 ----- RESID 26 (N): -2.017 -0.338 1.353 -0.700 -1.464 -1.235 RESID 27 (A): -1.324 0.026 1.638 0.585 -0.647 0.042 RESID 28 (T): -1.384 0.091 -0.238 -0.910 0.376 0.621 RESID 29 (Q): -2.582 0.103 0.694 -0.316 -0.773 0.193 RESID 30 (E): -0.049 -0.068 0.554 0.623 0.262 0.006 RESID 31 (E): 0.035 -0.184 1.318 0.247 0.422 -0.412 RESID 32 (L): 0.359 -0.032 -1.069 0.791 1.361 -0.187 RESID 33 (K): -0.545 -0.191 -0.320 0.418 0.281 0.325 RESID 34 (K): -0.225 -0.192 0.168 1.167 0.933 -0.126 RESID 35 (A): -0.624 0.074 1.042 -0.130 0.531 -0.460 RESID 36 (Y): -2.695 -0.183 -1.199 0.009 0.674 0.585 RESID 37 (R): -1.532 -0.208 0.511 -0.205 -0.374 0.085 RESID 38 (K): -2.826 -0.121 0.249 -0.011 0.282 -0.419 RESID 39 (L): 0.638 -0.029 0.124 -0.128 0.753 -0.390 RESID 40 (A): 0.453 -0.132 0.021 0.030 -0.984 0.811 RESID 41 (L): -1.436 -0.002 -0.122 -0.091 0.475 -0.295 RESID 42 (K): 0.211 -0.086 -0.045 0.374 0.458 -0.271 RESID 43 (Y): -1.610 0.218 -0.292 0.720 2.046 -0.318 RESID 44 (H): 4.791 -0.812 -0.038 1.996 1.517 0.249 RESID 45 (P): ----- -0.448 -0.424 0.408 0.241 ----- RESID 46 (D): 1.001 -0.027 0.061 -0.948 -0.009 1.527 RESID 47 (K): 0.475 -0.155 -0.768 -0.411 -0.556 0.240 RESID 48 (N): -2.034 -0.112 -1.160 -0.604 0.040 -0.536 RESID 49 (P): ----- 0.065 -0.023 -0.304 0.152 ----- RESID 50 (N): -1.980 0.197 -0.414 -1.046 0.965 -0.289 RESID 51 (E): 0.253 0.371 -0.931 -0.488 0.181 -0.345 RESID 52 (G): -0.827 ----- 0.886 1.205 ----- 0.338 RESID 53 (E): 0.816 0.005 0.183 -0.123 -0.234 0.724 RESID 54 (K): 1.592 -0.138 0.248 0.415 -0.500 0.122 RESID 55 (F): -1.928 -0.042 1.184 0.922 -0.540 0.535 RESID 56 (K): 1.417 -0.026 0.222 -0.248 0.130 0.263 RESID 57 (Q): 0.402 -0.034 0.767 0.446 -0.092 0.124 RESID 58 (I): -1.756 -0.014 -0.911 -0.458 0.797 0.625 RESID 59 (S): 1.209 -0.045 -0.970 0.589 ----- -0.194 RESID 60 (Q): 1.323 -0.143 -1.400 -0.089 -0.141 0.359 RESID 61 (A): -2.821 -1.166 -0.776 -0.719 0.178 -0.407 RESID 62 (Y): -4.509 -0.273 0.163 0.667 1.208 -0.612 RESID 63 (E): 1.469 -0.270 -1.216 0.347 -0.372 0.167 RESID 64 (V): -3.401 -0.354 -1.746 0.835 0.469 -0.445 RESID 65 (L): -10.001 -0.318 -1.189 -0.772 1.646 -0.923 RESID 66 (S): -1.090 -0.100 -1.032 -0.455 0.114 -0.001 RESID 67 (D): 3.169 -0.052 -0.375 -0.732 0.290 -0.399 RESID 68 (A): -3.189 -0.059 1.351 0.271 -0.071 0.158 RESID 69 (K): -0.887 0.135 0.769 -0.864 -0.336 -0.450 RESID 70 (K): 2.195 0.001 0.934 0.497 0.419 -0.075 RESID 71 (R): 2.828 -0.192 -0.640 -0.074 -0.491 0.835 RESID 72 (E): -1.260 -0.029 -0.144 0.114 0.060 -0.125 RESID 73 (L): -1.825 0.043 0.504 0.045 0.049 -0.430 RESID 74 (Y): 2.963 0.093 -0.462 -0.428 0.255 -0.175 RESID 75 (D): -0.182 -0.129 0.287 -0.741 0.277 0.221 RESID 76 (K): -0.029 -0.151 -0.185 1.183 -0.090 0.058 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 62 Average Difference: 0.842 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 68 Average Difference: 0.115 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 66 Average Difference: 0.003 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 66 Average Difference: 0.032 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.709 ppm Count: 63 Average Difference: -0.189 +/- 0.689 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 62 Average Difference: 0.057 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.592 -0.246 RESID 11 (M): C 175.801 175.801 175.524 0.277 RESID 11 (M): CA 55.614 55.614 54.847 0.767 RESID 11 (M): CB 32.925 32.925 33.490 -0.565 RESID 12 (V): N 121.226 121.226 125.356 -4.130 RESID 12 (V): HA 4.026 4.026 4.157 -0.131 RESID 12 (V): C 175.701 175.701 175.772 -0.071 RESID 12 (V): CA 62.188 62.188 62.257 -0.069 RESID 12 (V): CB 32.882 32.882 31.981 0.901 RESID 12 (V): H 7.988 7.988 8.590 -0.602 RESID 13 (K): N 125.255 125.255 127.942 -2.687 RESID 13 (K): HA 4.211 4.211 4.468 -0.257 RESID 13 (K): C 176.121 176.121 175.323 0.798 RESID 13 (K): CA 56.355 56.355 55.580 0.775 RESID 13 (K): CB 33.019 33.019 32.804 0.215 RESID 13 (K): H 8.281 8.281 8.600 -0.319 RESID 14 (E): N 123.004 123.004 122.486 0.518 RESID 14 (E): HA 4.305 4.305 3.985 0.320 RESID 14 (E): C 176.107 176.107 175.381 0.726 RESID 14 (E): CA 56.343 56.343 56.539 -0.196 RESID 14 (E): CB 30.534 30.534 29.360 1.174 RESID 14 (E): H 8.424 8.424 8.695 -0.271 RESID 15 (T): N 115.895 115.895 115.996 -0.101 RESID 15 (T): HA 4.538 4.538 4.330 0.208 RESID 15 (T): C 175.233 175.233 174.133 1.100 RESID 15 (T): CA 61.981 61.981 62.625 -0.644 RESID 15 (T): CB 69.865 69.865 69.085 0.780 RESID 15 (T): H 8.335 8.335 8.157 0.178 RESID 16 (T): N 116.992 116.992 119.596 -2.604 RESID 16 (T): HA 4.366 4.366 4.338 0.028 RESID 16 (T): C 176.090 176.090 175.694 0.396 RESID 16 (T): CA 62.172 62.172 59.454 2.718 RESID 16 (T): CB 71.997 71.997 70.743 1.254 RESID 16 (T): H 8.798 8.798 8.174 0.624 RESID 17 (Y): N 117.617 117.617 120.192 -2.575 RESID 17 (Y): HA 4.329 4.329 4.318 0.011 RESID 17 (Y): C 177.105 177.105 177.841 -0.736 RESID 17 (Y): CA 57.577 57.577 61.779 -4.202 RESID 17 (Y): CB 37.113 37.113 38.111 -0.998 RESID 17 (Y): H 8.292 8.292 8.742 -0.450 RESID 18 (Y): N 115.048 115.048 117.814 -2.766 RESID 18 (Y): HA 3.775 3.775 4.350 -0.575 RESID 18 (Y): C 177.771 177.771 177.718 0.053 RESID 18 (Y): CA 61.430 61.430 61.314 0.116 RESID 18 (Y): CB 36.495 36.495 37.335 -0.840 RESID 18 (Y): H 7.047 7.047 8.065 -1.018 RESID 19 (D): N 119.520 119.520 119.426 0.094 RESID 19 (D): HA 4.406 4.406 4.445 -0.039 RESID 19 (D): C 180.128 180.128 178.632 1.496 RESID 19 (D): CA 57.475 57.475 57.590 -0.115 RESID 19 (D): CB 40.659 40.659 40.629 0.030 RESID 19 (D): H 7.685 7.685 8.443 -0.758 RESID 20 (V): N 119.772 119.772 118.900 0.872 RESID 20 (V): HA 3.608 3.608 3.757 -0.149 RESID 20 (V): C 177.026 177.026 177.157 -0.131 RESID 20 (V): CA 65.840 65.840 65.775 0.065 RESID 20 (V): CB 31.530 31.530 31.474 0.056 RESID 20 (V): H 8.004 8.004 8.354 -0.350 RESID 21 (L): N 115.252 115.252 115.299 -0.047 RESID 21 (L): HA 4.281 4.281 4.330 -0.049 RESID 21 (L): C 175.757 175.757 177.209 -1.452 RESID 21 (L): CA 54.554 54.554 54.874 -0.320 RESID 21 (L): CB 42.869 42.869 41.854 1.015 RESID 21 (L): H 6.847 6.847 7.516 -0.669 RESID 22 (G): N 108.227 108.227 107.572 0.655 RESID 22 (G): C 175.361 175.361 174.376 0.985 RESID 22 (G): CA 46.574 46.574 45.666 0.908 RESID 22 (G): H 7.874 7.874 7.492 0.382 RESID 23 (V): N 110.675 110.675 118.479 -7.804 RESID 23 (V): HA 4.767 4.767 4.503 0.264 RESID 23 (V): C 174.674 174.674 174.577 0.097 RESID 23 (V): CA 58.349 58.349 59.627 -1.278 RESID 23 (V): CB 34.938 34.938 35.399 -0.461 RESID 23 (V): H 7.815 7.815 8.227 -0.412 RESID 24 (K): N 119.948 119.948 124.270 -4.322 RESID 24 (K): HA 4.488 4.488 4.802 -0.314 RESID 24 (K): C 175.442 175.442 176.088 -0.646 RESID 24 (K): CA 54.001 54.001 53.960 0.041 RESID 24 (K): CB 32.197 32.197 32.110 0.087 RESID 24 (K): H 8.329 8.329 8.527 -0.198 RESID 25 (P): HA 2.421 2.421 4.687 -2.266 RESID 25 (P): C 175.635 175.635 176.626 -0.991 RESID 25 (P): CA 63.362 63.362 64.794 -1.432 RESID 25 (P): CB 31.839 31.839 31.827 0.012 RESID 26 (N): N 111.739 111.739 114.590 -2.851 RESID 26 (N): HA 4.518 4.518 4.814 -0.296 RESID 26 (N): C 175.820 175.820 174.906 0.914 RESID 26 (N): CA 51.525 51.525 52.067 -0.542 RESID 26 (N): CB 36.829 36.829 38.117 -1.288 RESID 26 (N): H 7.138 7.138 8.336 -1.198 RESID 27 (A): N 122.829 122.829 123.737 -0.908 RESID 27 (A): HA 4.325 4.325 4.754 -0.429 RESID 27 (A): C 178.726 178.726 177.377 1.349 RESID 27 (A): CA 52.961 52.961 52.186 0.775 RESID 27 (A): CB 19.159 19.159 20.204 -1.045 RESID 27 (A): H 7.637 7.637 7.526 0.111 RESID 28 (T): N 113.468 113.468 113.673 -0.205 RESID 28 (T): HA 4.493 4.493 4.510 -0.017 RESID 28 (T): C 175.641 175.641 175.834 -0.193 RESID 28 (T): CA 60.592 60.592 60.253 0.339 RESID 28 (T): CB 71.304 71.304 70.684 0.620 RESID 28 (T): H 8.829 8.829 8.214 0.615 RESID 29 (Q): N 119.445 119.445 121.705 -2.260 RESID 29 (Q): HA 4.035 4.035 3.953 0.082 RESID 29 (Q): C 179.117 179.117 178.540 0.577 RESID 29 (Q): CA 59.435 59.435 60.097 -0.662 RESID 29 (Q): CB 27.851 27.851 28.209 -0.358 RESID 29 (Q): H 9.015 9.015 8.868 0.147 RESID 30 (E): N 119.343 119.343 118.837 0.506 RESID 30 (E): HA 4.059 4.059 4.095 -0.036 RESID 30 (E): C 179.097 179.097 178.636 0.461 RESID 30 (E): CA 59.847 59.847 59.390 0.457 RESID 30 (E): CB 29.356 29.356 29.175 0.181 RESID 30 (E): H 8.549 8.549 8.779 -0.230 RESID 31 (E): N 120.562 120.562 120.716 -0.154 RESID 31 (E): HA 3.906 3.906 4.101 -0.195 RESID 31 (E): C 180.405 180.405 179.122 1.283 RESID 31 (E): CA 59.592 59.592 59.423 0.169 RESID 31 (E): CB 29.989 29.989 29.570 0.419 RESID 31 (E): H 7.768 7.768 8.104 -0.336 RESID 32 (L): N 120.518 120.518 120.217 0.301 RESID 32 (L): HA 3.963 3.963 4.062 -0.099 RESID 32 (L): C 177.873 177.873 179.027 -1.154 RESID 32 (L): CA 58.593 58.593 57.837 0.755 RESID 32 (L): CB 42.556 42.556 41.252 1.304 RESID 32 (L): H 8.475 8.475 8.610 -0.135 RESID 33 (K): N 119.091 119.091 119.773 -0.682 RESID 33 (K): HA 4.000 4.000 4.210 -0.210 RESID 33 (K): C 178.701 178.701 178.940 -0.239 RESID 33 (K): CA 60.274 60.274 59.806 0.468 RESID 33 (K): CB 32.656 32.656 32.393 0.263 RESID 33 (K): H 8.077 8.077 7.734 0.343 RESID 34 (K): N 118.527 118.527 119.417 -0.890 RESID 34 (K): HA 3.890 3.890 3.999 -0.109 RESID 34 (K): C 179.172 179.172 178.529 0.643 RESID 34 (K): CA 59.927 59.927 59.598 0.329 RESID 34 (K): CB 32.869 32.869 32.411 0.458 RESID 34 (K): H 7.986 7.986 8.146 -0.160 RESID 35 (A): N 122.190 122.190 122.087 0.103 RESID 35 (A): HA 4.116 4.116 4.027 0.089 RESID 35 (A): C 179.982 179.982 178.954 1.028 RESID 35 (A): CA 55.157 55.157 55.321 -0.164 RESID 35 (A): CB 18.773 18.773 18.221 0.552 RESID 35 (A): H 7.917 7.917 8.296 -0.379 RESID 36 (Y): N 117.701 117.701 120.282 -2.581 RESID 36 (Y): HA 3.818 3.818 3.919 -0.101 RESID 36 (Y): C 176.344 176.344 177.501 -1.157 RESID 36 (Y): CA 61.468 61.468 61.400 0.068 RESID 36 (Y): CB 38.890 38.890 37.884 1.006 RESID 36 (Y): H 8.402 8.402 7.731 0.671 RESID 37 (R): N 117.423 117.423 119.138 -1.715 RESID 37 (R): HA 3.481 3.481 3.748 -0.267 RESID 37 (R): C 178.825 178.825 178.261 0.564 RESID 37 (R): CA 59.397 59.397 59.704 -0.307 RESID 37 (R): CB 29.710 29.710 30.084 -0.374 RESID 37 (R): H 8.264 8.264 8.207 0.057 RESID 38 (K): N 117.247 117.247 120.018 -2.771 RESID 38 (K): HA 3.905 3.905 4.052 -0.147 RESID 38 (K): C 179.444 179.444 179.197 0.247 RESID 38 (K): CA 59.450 59.450 59.583 -0.133 RESID 38 (K): CB 32.609 32.609 32.365 0.244 RESID 38 (K): H 7.444 7.444 8.000 -0.556 RESID 39 (L): N 119.901 119.901 119.331 0.570 RESID 39 (L): HA 4.020 4.020 4.242 -0.222 RESID 39 (L): C 178.801 178.801 178.870 -0.069 RESID 39 (L): CA 57.409 57.409 57.761 -0.352 RESID 39 (L): CB 42.388 42.388 41.640 0.748 RESID 39 (L): H 7.707 7.707 8.166 -0.459 RESID 40 (A): N 122.772 122.772 121.935 0.837 RESID 40 (A): HA 3.849 3.849 4.082 -0.233 RESID 40 (A): C 179.446 179.446 179.685 -0.239 RESID 40 (A): CA 55.109 55.109 55.047 0.062 RESID 40 (A): CB 17.116 17.116 18.279 -1.163 RESID 40 (A): H 8.931 8.931 8.183 0.748 RESID 41 (L): N 115.299 115.299 117.404 -2.105 RESID 41 (L): HA 3.977 3.977 3.784 0.193 RESID 41 (L): C 178.216 178.216 178.678 -0.462 RESID 41 (L): CA 57.088 57.088 57.328 -0.240 RESID 41 (L): CB 42.162 42.162 41.723 0.439 RESID 41 (L): H 7.133 7.133 7.692 -0.559 RESID 42 (K): N 116.812 116.812 117.167 -0.355 RESID 42 (K): HA 3.925 3.925 4.017 -0.092 RESID 42 (K): C 177.560 177.560 178.006 -0.446 RESID 42 (K): CA 57.885 57.885 57.598 0.287 RESID 42 (K): CB 33.427 33.427 32.935 0.492 RESID 42 (K): H 7.038 7.038 7.478 -0.440 RESID 43 (Y): N 114.022 114.022 114.312 -0.290 RESID 43 (Y): HA 4.665 4.665 4.506 0.159 RESID 43 (Y): C 173.741 173.741 174.781 -1.040 RESID 43 (Y): CA 56.928 56.928 57.181 -0.253 RESID 43 (Y): CB 39.579 39.579 38.105 1.474 RESID 43 (Y): H 7.683 7.683 8.380 -0.697 RESID 44 (H): N 120.947 120.947 122.546 -1.599 RESID 44 (H): HA 3.697 3.697 3.995 -0.298 RESID 44 (H): C 174.925 174.925 174.455 0.470 RESID 44 (H): CA 56.229 56.229 55.605 0.624 RESID 44 (H): CB 30.852 30.852 30.724 0.128 RESID 44 (H): H 7.814 7.814 7.623 0.191 RESID 45 (P): HA 4.131 4.131 4.378 -0.247 RESID 45 (P): C 177.269 177.269 176.910 0.359 RESID 45 (P): CA 64.723 64.723 64.743 -0.020 RESID 45 (P): CB 32.070 32.070 31.852 0.218 RESID 46 (D): N 119.127 119.127 116.345 2.782 RESID 46 (D): HA 4.375 4.375 4.416 -0.041 RESID 46 (D): C 177.284 177.284 176.854 0.430 RESID 46 (D): CA 56.020 56.020 56.267 -0.247 RESID 46 (D): CB 40.221 40.221 40.391 -0.170 RESID 46 (D): H 10.040 10.040 7.942 2.098 RESID 47 (K): N 117.416 117.416 119.092 -1.676 RESID 47 (K): HA 4.315 4.315 4.345 -0.030 RESID 47 (K): C 176.355 176.355 176.367 -0.012 RESID 47 (K): CA 55.880 55.880 57.340 -1.460 RESID 47 (K): CB 33.778 33.778 34.868 -1.091 RESID 47 (K): H 7.826 7.826 7.545 0.281 RESID 48 (N): N 116.573 116.573 118.811 -2.238 RESID 48 (N): HA 5.021 5.021 5.163 -0.142 RESID 48 (N): C 172.992 172.992 173.416 -0.424 RESID 48 (N): CA 50.467 50.467 50.635 -0.168 RESID 48 (N): CB 39.284 39.284 39.511 -0.227 RESID 48 (N): H 7.956 7.956 8.384 -0.428 RESID 49 (P): HA 4.448 4.448 4.411 0.037 RESID 49 (P): C 178.030 178.030 176.856 1.174 RESID 49 (P): CA 64.468 64.468 64.572 -0.104 RESID 49 (P): CB 32.173 32.173 32.057 0.116 RESID 50 (N): N 115.567 115.567 112.985 2.582 RESID 50 (N): HA 4.748 4.748 4.567 0.181 RESID 50 (N): C 176.443 176.443 175.906 0.537 RESID 50 (N): CA 54.677 54.677 54.472 0.205 RESID 50 (N): CB 39.014 39.014 37.110 1.904 RESID 50 (N): H 8.398 8.398 8.655 -0.257 RESID 51 (E): N 119.270 119.270 119.279 -0.009 RESID 51 (E): HA 4.797 4.797 4.583 0.214 RESID 51 (E): C 176.922 176.922 178.042 -1.120 RESID 51 (E): CA 55.916 55.916 56.594 -0.678 RESID 51 (E): CB 29.200 29.200 29.751 -0.551 RESID 51 (E): H 7.485 7.485 7.703 -0.218 RESID 52 (G): N 107.541 107.541 108.726 -1.185 RESID 52 (G): C 176.755 176.755 175.452 1.303 RESID 52 (G): CA 47.914 47.914 46.786 1.128 RESID 52 (G): H 8.092 8.092 7.756 0.336 RESID 53 (E): N 121.603 121.603 120.831 0.772 RESID 53 (E): HA 4.065 4.065 4.032 0.033 RESID 53 (E): C 179.052 179.052 178.878 0.174 RESID 53 (E): CA 59.280 59.280 59.153 0.127 RESID 53 (E): CB 28.968 28.968 29.318 -0.350 RESID 53 (E): H 8.496 8.496 8.324 0.172 RESID 54 (K): N 120.837 120.837 118.984 1.853 RESID 54 (K): HA 3.923 3.923 4.107 -0.184 RESID 54 (K): C 179.058 179.058 178.827 0.231 RESID 54 (K): CA 58.800 58.800 58.693 0.107 RESID 54 (K): CB 31.551 31.551 32.412 -0.861 RESID 54 (K): H 7.857 7.857 7.667 0.190 RESID 55 (F): N 118.608 118.608 120.708 -2.100 RESID 55 (F): HA 4.021 4.021 4.172 -0.151 RESID 55 (F): C 178.001 178.001 176.912 1.089 RESID 55 (F): CA 61.911 61.911 60.713 1.198 RESID 55 (F): CB 38.553 38.553 38.931 -0.378 RESID 55 (F): H 8.382 8.382 7.673 0.709 RESID 56 (K): N 120.898 120.898 119.264 1.634 RESID 56 (K): HA 3.828 3.828 3.886 -0.058 RESID 56 (K): C 178.817 178.817 178.780 0.037 RESID 56 (K): CA 59.877 59.877 60.300 -0.423 RESID 56 (K): CB 32.133 32.133 31.897 0.236 RESID 56 (K): H 8.111 8.111 7.756 0.355 RESID 57 (Q): N 118.600 118.600 118.307 0.293 RESID 57 (Q): HA 4.009 4.009 4.084 -0.075 RESID 57 (Q): C 179.333 179.333 178.566 0.767 RESID 57 (Q): CA 59.109 59.109 58.769 0.340 RESID 57 (Q): CB 28.595 28.595 28.756 -0.161 RESID 57 (Q): H 7.613 7.613 7.585 0.029 RESID 58 (I): N 118.709 118.709 120.601 -1.892 RESID 58 (I): HA 3.559 3.559 3.573 -0.014 RESID 58 (I): C 177.152 177.152 178.088 -0.936 RESID 58 (I): CA 65.068 65.068 65.312 -0.244 RESID 58 (I): CB 38.381 38.381 37.537 0.844 RESID 58 (I): H 8.011 8.011 7.422 0.589 RESID 59 (S): N 116.112 116.112 115.573 0.539 RESID 59 (S): HA 3.948 3.948 4.021 -0.073 RESID 59 (S): C 175.949 175.949 176.846 -0.897 RESID 59 (S): CA 62.315 62.315 62.262 0.053 RESID 59 (S): H 8.030 8.030 8.184 -0.154 RESID 60 (Q): N 122.099 122.099 121.150 0.949 RESID 60 (Q): HA 3.801 3.801 3.950 -0.149 RESID 60 (Q): C 176.942 176.942 178.214 -1.272 RESID 60 (Q): CA 58.762 58.762 58.816 -0.054 RESID 60 (Q): CB 28.498 28.498 28.729 -0.231 RESID 60 (Q): H 7.933 7.933 7.582 0.351 RESID 61 (A): N 119.367 119.367 122.442 -3.075 RESID 61 (A): HA 2.636 2.636 3.903 -1.267 RESID 61 (A): C 178.507 178.507 179.413 -0.906 RESID 61 (A): CA 54.126 54.126 54.934 -0.809 RESID 61 (A): CB 18.462 18.462 18.395 0.067 RESID 61 (A): H 7.354 7.354 7.968 -0.614 RESID 62 (Y): N 115.613 115.613 119.949 -4.336 RESID 62 (Y): HA 3.633 3.633 3.981 -0.348 RESID 62 (Y): C 177.421 177.421 177.306 0.115 RESID 62 (Y): CA 61.676 61.676 60.604 1.072 RESID 62 (Y): CB 39.162 39.162 38.242 0.920 RESID 62 (Y): H 7.994 7.994 8.662 -0.668 RESID 63 (E): N 121.396 121.396 119.438 1.958 RESID 63 (E): HA 3.347 3.347 3.689 -0.342 RESID 63 (E): C 177.687 177.687 179.076 -1.389 RESID 63 (E): CA 59.562 59.562 59.561 0.001 RESID 63 (E): CB 29.115 29.115 29.232 -0.117 RESID 63 (E): H 8.151 8.151 7.937 0.214 RESID 64 (V): N 115.850 115.850 119.516 -3.666 RESID 64 (V): HA 3.377 3.377 3.716 -0.339 RESID 64 (V): C 175.925 175.925 177.565 -1.640 RESID 64 (V): CA 65.806 65.806 65.225 0.581 RESID 64 (V): CB 31.786 31.786 31.337 0.449 RESID 64 (V): H 6.814 6.814 7.260 -0.446 RESID 65 (L): N 111.438 111.438 121.245 -9.807 RESID 65 (L): HA 3.569 3.569 3.948 -0.379 RESID 65 (L): C 177.124 177.124 178.380 -1.256 RESID 65 (L): CA 56.645 56.645 56.966 -0.321 RESID 65 (L): CB 42.589 42.589 40.622 1.967 RESID 65 (L): H 7.398 7.398 8.359 -0.961 RESID 66 (S): N 108.642 108.642 111.150 -2.508 RESID 66 (S): HA 4.028 4.028 3.962 0.066 RESID 66 (S): C 173.286 173.286 173.812 -0.526 RESID 66 (S): CA 59.232 59.232 59.437 -0.205 RESID 66 (S): CB 63.066 63.066 62.980 0.086 RESID 66 (S): H 7.700 7.700 7.638 0.062 RESID 67 (D): N 124.276 124.276 119.791 4.485 RESID 67 (D): HA 4.668 4.668 4.682 -0.014 RESID 67 (D): C 174.913 174.913 175.513 -0.600 RESID 67 (D): CA 52.487 52.487 53.317 -0.830 RESID 67 (D): CB 43.218 43.218 42.675 0.543 RESID 67 (D): H 6.879 6.879 7.365 -0.486 RESID 68 (A): N 127.326 127.326 130.320 -2.994 RESID 68 (A): HA 3.853 3.853 3.911 -0.058 RESID 68 (A): C 180.336 180.336 178.851 1.485 RESID 68 (A): CA 55.912 55.912 55.526 0.386 RESID 68 (A): CB 18.645 18.645 18.724 -0.078 RESID 68 (A): H 8.693 8.693 8.660 0.033 RESID 69 (K): N 116.929 116.929 117.744 -0.815 RESID 69 (K): HA 4.162 4.162 4.058 0.104 RESID 69 (K): C 179.515 179.515 178.783 0.732 RESID 69 (K): CA 58.562 58.562 59.463 -0.901 RESID 69 (K): CB 31.840 31.840 32.158 -0.319 RESID 69 (K): H 7.950 7.950 8.396 -0.446 RESID 70 (K): N 121.286 121.286 119.143 2.143 RESID 70 (K): HA 3.960 3.960 3.945 0.015 RESID 70 (K): C 179.938 179.938 178.911 1.027 RESID 70 (K): CA 60.066 60.066 59.507 0.559 RESID 70 (K): CB 32.695 32.695 32.278 0.417 RESID 70 (K): H 8.184 8.184 7.934 0.251 RESID 71 (R): N 122.794 122.794 119.861 2.933 RESID 71 (R): HA 3.668 3.668 3.908 -0.240 RESID 71 (R): C 177.356 177.356 178.105 -0.749 RESID 71 (R): CA 60.127 60.127 60.206 -0.079 RESID 71 (R): CB 29.668 29.668 30.147 -0.479 RESID 71 (R): H 9.290 9.290 8.490 0.800 RESID 72 (E): N 118.390 118.390 119.645 -1.255 RESID 72 (E): HA 4.096 4.096 4.104 -0.008 RESID 72 (E): C 179.073 179.073 179.032 0.041 RESID 72 (E): CA 59.456 59.456 59.435 0.021 RESID 72 (E): CB 29.615 29.615 29.587 0.028 RESID 72 (E): H 7.607 7.607 7.693 -0.086 RESID 73 (L): N 117.921 117.921 119.582 -1.661 RESID 73 (L): HA 4.032 4.032 4.008 0.024 RESID 73 (L): C 179.696 179.696 179.399 0.297 RESID 73 (L): CA 57.597 57.597 57.697 -0.100 RESID 73 (L): CB 41.815 41.815 41.879 -0.064 RESID 73 (L): H 7.398 7.398 7.597 -0.199 RESID 74 (Y): N 122.662 122.662 119.528 3.134 RESID 74 (Y): HA 4.092 4.092 4.009 0.083 RESID 74 (Y): C 178.166 178.166 177.654 0.512 RESID 74 (Y): CA 61.458 61.458 60.820 0.638 RESID 74 (Y): CB 38.778 38.778 38.360 0.418 RESID 74 (Y): H 8.316 8.316 8.499 -0.183 RESID 75 (D): N 118.842 118.842 118.070 0.772 RESID 75 (D): HA 4.423 4.423 4.390 0.033 RESID 75 (D): C 177.726 177.726 178.065 -0.339 RESID 75 (D): CA 56.177 56.177 56.779 -0.602 RESID 75 (D): CB 40.800 40.800 40.907 -0.107 RESID 75 (D): H 8.770 8.770 8.396 0.374 RESID 76 (K): N 118.955 118.955 116.821 2.134 RESID 76 (K): HA 4.130 4.130 4.362 -0.232 RESID 76 (K): C 177.006 177.006 176.517 0.489 RESID 76 (K): CA 57.537 57.537 55.886 1.651 RESID 76 (K): CB 33.136 33.136 32.973 0.163 RESID 76 (K): H 7.610 7.610 7.648 -0.038 N HA C CA CB H RESID 12 (V): -4.130 -0.131 -0.071 -0.069 0.901 -0.602 RESID 13 (K): -2.687 -0.257 0.798 0.775 0.215 -0.319 RESID 14 (E): 0.518 0.320 0.726 -0.196 1.174 -0.271 RESID 15 (T): -0.101 0.208 1.100 -0.644 0.780 0.178 RESID 16 (T): -2.604 0.028 0.396 2.718 1.254 0.624 RESID 17 (Y): -2.575 0.011 -0.736 -4.202 -0.998 -0.450 RESID 18 (Y): -2.766 -0.575 0.053 0.116 -0.840 -1.018 RESID 19 (D): 0.094 -0.039 1.496 -0.115 0.030 -0.758 RESID 20 (V): 0.872 -0.149 -0.131 0.065 0.056 -0.350 RESID 21 (L): -0.047 -0.049 -1.452 -0.320 1.015 -0.669 RESID 22 (G): 0.655 ----- 0.985 0.908 ----- 0.382 RESID 23 (V): -7.804 0.264 0.097 -1.278 -0.461 -0.412 RESID 24 (K): -4.322 -0.314 -0.646 0.041 0.087 -0.198 RESID 25 (P): ----- -2.266 -0.991 -1.432 0.012 ----- RESID 26 (N): -2.851 -0.296 0.914 -0.542 -1.288 -1.198 RESID 27 (A): -0.908 -0.429 1.349 0.775 -1.045 0.111 RESID 28 (T): -0.205 -0.017 -0.193 0.339 0.620 0.615 RESID 29 (Q): -2.260 0.082 0.577 -0.662 -0.358 0.147 RESID 30 (E): 0.506 -0.036 0.461 0.457 0.181 -0.230 RESID 31 (E): -0.154 -0.195 1.283 0.169 0.419 -0.336 RESID 32 (L): 0.301 -0.099 -1.154 0.755 1.304 -0.135 RESID 33 (K): -0.682 -0.210 -0.239 0.468 0.263 0.343 RESID 34 (K): -0.890 -0.109 0.643 0.329 0.458 -0.160 RESID 35 (A): 0.103 0.089 1.028 -0.164 0.552 -0.379 RESID 36 (Y): -2.581 -0.101 -1.157 0.068 1.006 0.671 RESID 37 (R): -1.715 -0.267 0.564 -0.307 -0.374 0.057 RESID 38 (K): -2.771 -0.147 0.247 -0.133 0.244 -0.556 RESID 39 (L): 0.570 -0.222 -0.069 -0.352 0.748 -0.459 RESID 40 (A): 0.837 -0.233 -0.239 0.062 -1.163 0.748 RESID 41 (L): -2.105 0.193 -0.462 -0.240 0.439 -0.559 RESID 42 (K): -0.355 -0.092 -0.446 0.287 0.492 -0.440 RESID 43 (Y): -0.290 0.159 -1.040 -0.253 1.474 -0.697 RESID 44 (H): -1.599 -0.298 0.470 0.624 0.128 0.191 RESID 45 (P): ----- -0.247 0.359 -0.020 0.218 ----- RESID 46 (D): 2.782 -0.041 0.430 -0.247 -0.170 2.098 RESID 47 (K): -1.676 -0.030 -0.012 -1.460 -1.091 0.281 RESID 48 (N): -2.238 -0.142 -0.424 -0.168 -0.227 -0.428 RESID 49 (P): ----- 0.037 1.174 -0.104 0.116 ----- RESID 50 (N): 2.582 0.181 0.537 0.205 1.904 -0.257 RESID 51 (E): -0.009 0.214 -1.120 -0.678 -0.551 -0.218 RESID 52 (G): -1.185 ----- 1.303 1.128 ----- 0.336 RESID 53 (E): 0.772 0.033 0.174 0.127 -0.350 0.172 RESID 54 (K): 1.853 -0.184 0.231 0.107 -0.861 0.190 RESID 55 (F): -2.100 -0.151 1.089 1.198 -0.378 0.709 RESID 56 (K): 1.634 -0.058 0.037 -0.423 0.236 0.355 RESID 57 (Q): 0.293 -0.075 0.767 0.340 -0.161 0.029 RESID 58 (I): -1.892 -0.014 -0.936 -0.244 0.844 0.589 RESID 59 (S): 0.539 -0.073 -0.897 0.053 ----- -0.154 RESID 60 (Q): 0.949 -0.149 -1.272 -0.054 -0.231 0.351 RESID 61 (A): -3.075 -1.267 -0.906 -0.809 0.067 -0.614 RESID 62 (Y): -4.336 -0.348 0.115 1.072 0.920 -0.668 RESID 63 (E): 1.958 -0.342 -1.389 0.001 -0.117 0.214 RESID 64 (V): -3.666 -0.339 -1.640 0.581 0.449 -0.446 RESID 65 (L): -9.807 -0.379 -1.256 -0.321 1.967 -0.961 RESID 66 (S): -2.508 0.066 -0.526 -0.205 0.086 0.062 RESID 67 (D): 4.485 -0.014 -0.600 -0.830 0.543 -0.486 RESID 68 (A): -2.994 -0.058 1.485 0.386 -0.078 0.033 RESID 69 (K): -0.815 0.104 0.732 -0.901 -0.319 -0.446 RESID 70 (K): 2.143 0.015 1.027 0.559 0.417 0.251 RESID 71 (R): 2.933 -0.240 -0.749 -0.079 -0.479 0.800 RESID 72 (E): -1.255 -0.008 0.041 0.021 0.028 -0.086 RESID 73 (L): -1.661 0.024 0.297 -0.100 -0.064 -0.199 RESID 74 (Y): 3.134 0.083 0.512 0.638 0.418 -0.183 RESID 75 (D): 0.772 0.033 -0.339 -0.602 -0.107 0.374 RESID 76 (K): 2.134 -0.232 0.489 1.651 0.163 -0.038 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 62 Average Difference: 0.842 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 68 Average Difference: 0.125 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 66 Average Difference: -0.048 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 66 Average Difference: 0.005 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 63 Average Difference: -0.158 +/- 0.704 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 62 Average Difference: 0.072 +/- 0.539 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.413 -0.067 RESID 11 (M): C 175.801 175.801 175.656 0.145 RESID 11 (M): CA 55.614 55.614 54.722 0.891 RESID 11 (M): CB 32.925 32.925 33.816 -0.892 RESID 12 (V): N 121.226 121.226 124.339 -3.113 RESID 12 (V): HA 4.026 4.026 3.982 0.044 RESID 12 (V): C 175.701 175.701 175.304 0.397 RESID 12 (V): CA 62.188 62.188 61.964 0.224 RESID 12 (V): CB 32.882 32.882 31.826 1.056 RESID 12 (V): H 7.988 7.988 8.394 -0.406 RESID 13 (K): N 125.255 125.255 128.462 -3.207 RESID 13 (K): HA 4.211 4.211 4.422 -0.211 RESID 13 (K): C 176.121 176.121 175.088 1.033 RESID 13 (K): CA 56.355 56.355 55.421 0.934 RESID 13 (K): CB 33.019 33.019 32.307 0.712 RESID 13 (K): H 8.281 8.281 8.484 -0.203 RESID 14 (E): N 123.004 123.004 122.648 0.356 RESID 14 (E): HA 4.305 4.305 4.024 0.281 RESID 14 (E): C 176.107 176.107 175.497 0.610 RESID 14 (E): CA 56.343 56.343 56.364 -0.021 RESID 14 (E): CB 30.534 30.534 29.706 0.828 RESID 14 (E): H 8.424 8.424 8.708 -0.284 RESID 15 (T): N 115.895 115.895 116.827 -0.932 RESID 15 (T): HA 4.538 4.538 4.512 0.026 RESID 15 (T): C 175.233 175.233 174.440 0.793 RESID 15 (T): CA 61.981 61.981 62.799 -0.818 RESID 15 (T): CB 69.865 69.865 68.321 1.544 RESID 15 (T): H 8.335 8.335 8.376 -0.041 RESID 16 (T): N 116.992 116.992 119.469 -2.477 RESID 16 (T): HA 4.366 4.366 4.385 -0.019 RESID 16 (T): C 176.090 176.090 175.431 0.659 RESID 16 (T): CA 62.172 62.172 59.664 2.507 RESID 16 (T): CB 71.997 71.997 70.609 1.388 RESID 16 (T): H 8.798 8.798 7.808 0.990 RESID 17 (Y): N 117.617 117.617 120.540 -2.923 RESID 17 (Y): HA 4.329 4.329 4.294 0.035 RESID 17 (Y): C 177.105 177.105 178.035 -0.930 RESID 17 (Y): CA 57.577 57.577 61.580 -4.003 RESID 17 (Y): CB 37.113 37.113 38.008 -0.895 RESID 17 (Y): H 8.292 8.292 9.049 -0.757 RESID 18 (Y): N 115.048 115.048 118.074 -3.026 RESID 18 (Y): HA 3.775 3.775 4.231 -0.456 RESID 18 (Y): C 177.771 177.771 177.875 -0.104 RESID 18 (Y): CA 61.430 61.430 62.728 -1.298 RESID 18 (Y): CB 36.495 36.495 37.677 -1.182 RESID 18 (Y): H 7.047 7.047 7.998 -0.951 RESID 19 (D): N 119.520 119.520 119.256 0.264 RESID 19 (D): HA 4.406 4.406 4.434 -0.028 RESID 19 (D): C 180.128 180.128 178.519 1.609 RESID 19 (D): CA 57.475 57.475 57.458 0.017 RESID 19 (D): CB 40.659 40.659 40.722 -0.063 RESID 19 (D): H 7.685 7.685 8.209 -0.524 RESID 20 (V): N 119.772 119.772 119.268 0.504 RESID 20 (V): HA 3.608 3.608 3.771 -0.163 RESID 20 (V): C 177.026 177.026 177.732 -0.706 RESID 20 (V): CA 65.840 65.840 66.384 -0.544 RESID 20 (V): CB 31.530 31.530 32.087 -0.557 RESID 20 (V): H 8.004 8.004 8.366 -0.362 RESID 21 (L): N 115.252 115.252 117.687 -2.435 RESID 21 (L): HA 4.281 4.281 4.312 -0.031 RESID 21 (L): C 175.757 175.757 176.862 -1.105 RESID 21 (L): CA 54.554 54.554 54.564 -0.010 RESID 21 (L): CB 42.869 42.869 41.959 0.910 RESID 21 (L): H 6.847 6.847 7.969 -1.122 RESID 22 (G): N 108.227 108.227 107.005 1.222 RESID 22 (G): C 175.361 175.361 174.074 1.287 RESID 22 (G): CA 46.574 46.574 45.717 0.857 RESID 22 (G): H 7.874 7.874 7.271 0.603 RESID 23 (V): N 110.675 110.675 118.834 -8.159 RESID 23 (V): HA 4.767 4.767 4.477 0.290 RESID 23 (V): C 174.674 174.674 174.652 0.022 RESID 23 (V): CA 58.349 58.349 59.665 -1.316 RESID 23 (V): CB 34.938 34.938 35.522 -0.584 RESID 23 (V): H 7.815 7.815 7.963 -0.148 RESID 24 (K): N 119.948 119.948 123.199 -3.251 RESID 24 (K): HA 4.488 4.488 4.702 -0.214 RESID 24 (K): C 175.442 175.442 175.873 -0.431 RESID 24 (K): CA 54.001 54.001 53.562 0.439 RESID 24 (K): CB 32.197 32.197 31.725 0.472 RESID 24 (K): H 8.329 8.329 8.333 -0.004 RESID 25 (P): HA 2.421 2.421 4.433 -2.012 RESID 25 (P): C 175.635 175.635 176.544 -0.909 RESID 25 (P): CA 63.362 63.362 64.711 -1.349 RESID 25 (P): CB 31.839 31.839 32.023 -0.184 RESID 26 (N): N 111.739 111.739 114.454 -2.715 RESID 26 (N): HA 4.518 4.518 4.839 -0.321 RESID 26 (N): C 175.820 175.820 174.692 1.128 RESID 26 (N): CA 51.525 51.525 52.030 -0.505 RESID 26 (N): CB 36.829 36.829 38.150 -1.321 RESID 26 (N): H 7.138 7.138 8.242 -1.104 RESID 27 (A): N 122.829 122.829 124.048 -1.219 RESID 27 (A): HA 4.325 4.325 4.939 -0.614 RESID 27 (A): C 178.726 178.726 177.246 1.480 RESID 27 (A): CA 52.961 52.961 51.982 0.979 RESID 27 (A): CB 19.159 19.159 20.350 -1.191 RESID 27 (A): H 7.637 7.637 7.578 0.059 RESID 28 (T): N 113.468 113.468 113.245 0.223 RESID 28 (T): HA 4.493 4.493 4.450 0.043 RESID 28 (T): C 175.641 175.641 175.487 0.154 RESID 28 (T): CA 60.592 60.592 60.172 0.420 RESID 28 (T): CB 71.304 71.304 70.349 0.955 RESID 28 (T): H 8.829 8.829 8.120 0.709 RESID 29 (Q): N 119.445 119.445 121.779 -2.334 RESID 29 (Q): HA 4.035 4.035 3.934 0.101 RESID 29 (Q): C 179.117 179.117 178.458 0.659 RESID 29 (Q): CA 59.435 59.435 60.048 -0.613 RESID 29 (Q): CB 27.851 27.851 28.238 -0.387 RESID 29 (Q): H 9.015 9.015 8.830 0.185 RESID 30 (E): N 119.343 119.343 118.360 0.983 RESID 30 (E): HA 4.059 4.059 4.080 -0.021 RESID 30 (E): C 179.097 179.097 178.570 0.527 RESID 30 (E): CA 59.847 59.847 59.496 0.351 RESID 30 (E): CB 29.356 29.356 29.165 0.191 RESID 30 (E): H 8.549 8.549 8.644 -0.095 RESID 31 (E): N 120.562 120.562 120.627 -0.065 RESID 31 (E): HA 3.906 3.906 4.079 -0.173 RESID 31 (E): C 180.405 180.405 179.207 1.198 RESID 31 (E): CA 59.592 59.592 59.395 0.197 RESID 31 (E): CB 29.989 29.989 29.572 0.417 RESID 31 (E): H 7.768 7.768 8.062 -0.294 RESID 32 (L): N 120.518 120.518 120.086 0.432 RESID 32 (L): HA 3.963 3.963 3.986 -0.023 RESID 32 (L): C 177.873 177.873 179.192 -1.319 RESID 32 (L): CA 58.593 58.593 57.976 0.617 RESID 32 (L): CB 42.556 42.556 41.295 1.261 RESID 32 (L): H 8.475 8.475 8.536 -0.061 RESID 33 (K): N 119.091 119.091 118.774 0.317 RESID 33 (K): HA 4.000 4.000 4.229 -0.229 RESID 33 (K): C 178.701 178.701 179.048 -0.347 RESID 33 (K): CA 60.274 60.274 60.061 0.213 RESID 33 (K): CB 32.656 32.656 32.241 0.415 RESID 33 (K): H 8.077 8.077 7.713 0.364 RESID 34 (K): N 118.527 118.527 119.995 -1.468 RESID 34 (K): HA 3.890 3.890 4.050 -0.160 RESID 34 (K): C 179.172 179.172 178.714 0.458 RESID 34 (K): CA 59.927 59.927 59.334 0.593 RESID 34 (K): CB 32.869 32.869 32.488 0.381 RESID 34 (K): H 7.986 7.986 8.329 -0.343 RESID 35 (A): N 122.190 122.190 122.123 0.067 RESID 35 (A): HA 4.116 4.116 4.032 0.084 RESID 35 (A): C 179.982 179.982 178.902 1.080 RESID 35 (A): CA 55.157 55.157 55.306 -0.149 RESID 35 (A): CB 18.773 18.773 18.187 0.586 RESID 35 (A): H 7.917 7.917 8.145 -0.228 RESID 36 (Y): N 117.701 117.701 120.431 -2.730 RESID 36 (Y): HA 3.818 3.818 3.999 -0.181 RESID 36 (Y): C 176.344 176.344 177.467 -1.123 RESID 36 (Y): CA 61.468 61.468 61.323 0.145 RESID 36 (Y): CB 38.890 38.890 38.169 0.721 RESID 36 (Y): H 8.402 8.402 7.768 0.634 RESID 37 (R): N 117.423 117.423 118.939 -1.516 RESID 37 (R): HA 3.481 3.481 3.644 -0.163 RESID 37 (R): C 178.825 178.825 178.223 0.602 RESID 37 (R): CA 59.397 59.397 59.568 -0.171 RESID 37 (R): CB 29.710 29.710 30.059 -0.349 RESID 37 (R): H 8.264 8.264 8.110 0.154 RESID 38 (K): N 117.247 117.247 120.139 -2.892 RESID 38 (K): HA 3.905 3.905 4.019 -0.114 RESID 38 (K): C 179.444 179.444 179.124 0.320 RESID 38 (K): CA 59.450 59.450 59.596 -0.146 RESID 38 (K): CB 32.609 32.609 32.349 0.260 RESID 38 (K): H 7.444 7.444 8.027 -0.583 RESID 39 (L): N 119.901 119.901 119.151 0.750 RESID 39 (L): HA 4.020 4.020 4.147 -0.127 RESID 39 (L): C 178.801 178.801 178.841 -0.040 RESID 39 (L): CA 57.409 57.409 57.648 -0.239 RESID 39 (L): CB 42.388 42.388 41.688 0.700 RESID 39 (L): H 7.707 7.707 8.284 -0.577 RESID 40 (A): N 122.772 122.772 122.327 0.445 RESID 40 (A): HA 3.849 3.849 4.035 -0.186 RESID 40 (A): C 179.446 179.446 179.378 0.068 RESID 40 (A): CA 55.109 55.109 55.149 -0.040 RESID 40 (A): CB 17.116 17.116 17.947 -0.831 RESID 40 (A): H 8.931 8.931 8.119 0.812 RESID 41 (L): N 115.299 115.299 116.906 -1.607 RESID 41 (L): HA 3.977 3.977 4.034 -0.057 RESID 41 (L): C 178.216 178.216 179.645 -1.429 RESID 41 (L): CA 57.088 57.088 57.205 -0.117 RESID 41 (L): CB 42.162 42.162 41.730 0.432 RESID 41 (L): H 7.133 7.133 7.816 -0.683 RESID 42 (K): N 116.812 116.812 118.899 -2.087 RESID 42 (K): HA 3.925 3.925 3.987 -0.062 RESID 42 (K): C 177.560 177.560 177.760 -0.200 RESID 42 (K): CA 57.885 57.885 58.361 -0.476 RESID 42 (K): CB 33.427 33.427 32.628 0.799 RESID 42 (K): H 7.038 7.038 7.416 -0.378 RESID 43 (Y): N 114.022 114.022 113.964 0.058 RESID 43 (Y): HA 4.665 4.665 4.638 0.027 RESID 43 (Y): C 173.741 173.741 174.434 -0.693 RESID 43 (Y): CA 56.928 56.928 56.541 0.387 RESID 43 (Y): CB 39.579 39.579 37.633 1.946 RESID 43 (Y): H 7.683 7.683 7.897 -0.214 RESID 44 (H): N 120.947 120.947 122.885 -1.938 RESID 44 (H): HA 3.697 3.697 4.375 -0.678 RESID 44 (H): C 174.925 174.925 175.039 -0.114 RESID 44 (H): CA 56.229 56.229 56.692 -0.463 RESID 44 (H): CB 30.852 30.852 31.010 -0.158 RESID 44 (H): H 7.814 7.814 7.752 0.062 RESID 45 (P): HA 4.131 4.131 4.481 -0.350 RESID 45 (P): C 177.269 177.269 177.527 -0.258 RESID 45 (P): CA 64.723 64.723 64.986 -0.263 RESID 45 (P): CB 32.070 32.070 31.836 0.234 RESID 46 (D): N 119.127 119.127 117.449 1.678 RESID 46 (D): HA 4.375 4.375 4.601 -0.226 RESID 46 (D): C 177.284 177.284 177.127 0.157 RESID 46 (D): CA 56.020 56.020 56.082 -0.062 RESID 46 (D): CB 40.221 40.221 40.883 -0.662 RESID 46 (D): H 10.040 10.040 8.048 1.992 RESID 47 (K): N 117.416 117.416 118.699 -1.283 RESID 47 (K): HA 4.315 4.315 4.316 -0.001 RESID 47 (K): C 176.355 176.355 176.341 0.014 RESID 47 (K): CA 55.880 55.880 57.268 -1.388 RESID 47 (K): CB 33.778 33.778 34.542 -0.764 RESID 47 (K): H 7.826 7.826 7.694 0.132 RESID 48 (N): N 116.573 116.573 118.396 -1.823 RESID 48 (N): HA 5.021 5.021 5.151 -0.130 RESID 48 (N): C 172.992 172.992 173.726 -0.734 RESID 48 (N): CA 50.467 50.467 50.930 -0.463 RESID 48 (N): CB 39.284 39.284 39.748 -0.464 RESID 48 (N): H 7.956 7.956 8.282 -0.326 RESID 49 (P): HA 4.448 4.448 4.373 0.075 RESID 49 (P): C 178.030 178.030 178.003 0.027 RESID 49 (P): CA 64.468 64.468 64.880 -0.412 RESID 49 (P): CB 32.173 32.173 32.015 0.158 RESID 50 (N): N 115.567 115.567 117.128 -1.561 RESID 50 (N): HA 4.748 4.748 4.539 0.209 RESID 50 (N): C 176.443 176.443 176.467 -0.024 RESID 50 (N): CA 54.677 54.677 55.355 -0.678 RESID 50 (N): CB 39.014 39.014 37.779 1.235 RESID 50 (N): H 8.398 8.398 8.633 -0.235 RESID 51 (E): N 119.270 119.270 117.867 1.403 RESID 51 (E): HA 4.797 4.797 4.484 0.313 RESID 51 (E): C 176.922 176.922 177.255 -0.333 RESID 51 (E): CA 55.916 55.916 55.884 0.032 RESID 51 (E): CB 29.200 29.200 29.281 -0.081 RESID 51 (E): H 7.485 7.485 7.830 -0.345 RESID 52 (G): N 107.541 107.541 108.605 -1.064 RESID 52 (G): C 176.755 176.755 175.655 1.100 RESID 52 (G): CA 47.914 47.914 46.964 0.950 RESID 52 (G): H 8.092 8.092 7.804 0.288 RESID 53 (E): N 121.603 121.603 120.787 0.816 RESID 53 (E): HA 4.065 4.065 4.037 0.028 RESID 53 (E): C 179.052 179.052 179.033 0.019 RESID 53 (E): CA 59.280 59.280 59.403 -0.123 RESID 53 (E): CB 28.968 28.968 29.374 -0.406 RESID 53 (E): H 8.496 8.496 8.129 0.367 RESID 54 (K): N 120.837 120.837 119.319 1.518 RESID 54 (K): HA 3.923 3.923 4.053 -0.130 RESID 54 (K): C 179.058 179.058 178.849 0.209 RESID 54 (K): CA 58.800 58.800 58.739 0.061 RESID 54 (K): CB 31.551 31.551 32.189 -0.638 RESID 54 (K): H 7.857 7.857 7.372 0.485 RESID 55 (F): N 118.608 118.608 121.050 -2.442 RESID 55 (F): HA 4.021 4.021 4.097 -0.076 RESID 55 (F): C 178.001 178.001 176.782 1.219 RESID 55 (F): CA 61.911 61.911 61.435 0.476 RESID 55 (F): CB 38.553 38.553 39.109 -0.556 RESID 55 (F): H 8.382 8.382 8.073 0.309 RESID 56 (K): N 120.898 120.898 118.693 2.205 RESID 56 (K): HA 3.828 3.828 3.873 -0.045 RESID 56 (K): C 178.817 178.817 179.011 -0.194 RESID 56 (K): CA 59.877 59.877 60.144 -0.267 RESID 56 (K): CB 32.133 32.133 32.036 0.097 RESID 56 (K): H 8.111 8.111 7.897 0.214 RESID 57 (Q): N 118.600 118.600 118.540 0.060 RESID 57 (Q): HA 4.009 4.009 4.081 -0.072 RESID 57 (Q): C 179.333 179.333 178.501 0.832 RESID 57 (Q): CA 59.109 59.109 58.781 0.328 RESID 57 (Q): CB 28.595 28.595 28.486 0.109 RESID 57 (Q): H 7.613 7.613 7.500 0.113 RESID 58 (I): N 118.709 118.709 120.895 -2.186 RESID 58 (I): HA 3.559 3.559 3.576 -0.017 RESID 58 (I): C 177.152 177.152 177.952 -0.800 RESID 58 (I): CA 65.068 65.068 65.573 -0.505 RESID 58 (I): CB 38.381 38.381 37.620 0.761 RESID 58 (I): H 8.011 8.011 7.565 0.446 RESID 59 (S): N 116.112 116.112 115.572 0.540 RESID 59 (S): HA 3.948 3.948 3.912 0.036 RESID 59 (S): C 175.949 175.949 177.044 -1.095 RESID 59 (S): CA 62.315 62.315 62.102 0.213 RESID 59 (S): H 8.030 8.030 8.253 -0.223 RESID 60 (Q): N 122.099 122.099 120.944 1.155 RESID 60 (Q): HA 3.801 3.801 3.919 -0.118 RESID 60 (Q): C 176.942 176.942 177.975 -1.033 RESID 60 (Q): CA 58.762 58.762 58.635 0.127 RESID 60 (Q): CB 28.498 28.498 28.529 -0.031 RESID 60 (Q): H 7.933 7.933 7.493 0.440 RESID 61 (A): N 119.367 119.367 122.572 -3.205 RESID 61 (A): HA 2.636 2.636 3.441 -0.805 RESID 61 (A): C 178.507 178.507 178.863 -0.356 RESID 61 (A): CA 54.126 54.126 55.012 -0.886 RESID 61 (A): CB 18.462 18.462 18.463 -0.001 RESID 61 (A): H 7.354 7.354 7.696 -0.342 RESID 62 (Y): N 115.613 115.613 119.569 -3.956 RESID 62 (Y): HA 3.633 3.633 3.900 -0.267 RESID 62 (Y): C 177.421 177.421 177.478 -0.057 RESID 62 (Y): CA 61.676 61.676 61.081 0.595 RESID 62 (Y): CB 39.162 39.162 37.978 1.184 RESID 62 (Y): H 7.994 7.994 8.464 -0.470 RESID 63 (E): N 121.396 121.396 119.740 1.656 RESID 63 (E): HA 3.347 3.347 3.665 -0.318 RESID 63 (E): C 177.687 177.687 178.749 -1.062 RESID 63 (E): CA 59.562 59.562 59.226 0.336 RESID 63 (E): CB 29.115 29.115 28.893 0.222 RESID 63 (E): H 8.151 8.151 8.027 0.124 RESID 64 (V): N 115.850 115.850 118.992 -3.142 RESID 64 (V): HA 3.377 3.377 3.790 -0.413 RESID 64 (V): C 175.925 175.925 177.534 -1.609 RESID 64 (V): CA 65.806 65.806 65.218 0.588 RESID 64 (V): CB 31.786 31.786 31.413 0.373 RESID 64 (V): H 6.814 6.814 7.179 -0.365 RESID 65 (L): N 111.438 111.438 121.411 -9.973 RESID 65 (L): HA 3.569 3.569 3.919 -0.350 RESID 65 (L): C 177.124 177.124 178.320 -1.196 RESID 65 (L): CA 56.645 56.645 57.259 -0.614 RESID 65 (L): CB 42.589 42.589 40.782 1.808 RESID 65 (L): H 7.398 7.398 8.329 -0.931 RESID 66 (S): N 108.642 108.642 112.149 -3.507 RESID 66 (S): HA 4.028 4.028 4.010 0.018 RESID 66 (S): C 173.286 173.286 173.233 0.053 RESID 66 (S): CA 59.232 59.232 59.580 -0.348 RESID 66 (S): CB 63.066 63.066 62.877 0.189 RESID 66 (S): H 7.700 7.700 7.571 0.129 RESID 67 (D): N 124.276 124.276 120.315 3.961 RESID 67 (D): HA 4.668 4.668 4.781 -0.113 RESID 67 (D): C 174.913 174.913 175.518 -0.605 RESID 67 (D): CA 52.487 52.487 53.523 -1.036 RESID 67 (D): CB 43.218 43.218 43.243 -0.025 RESID 67 (D): H 6.879 6.879 7.292 -0.413 RESID 68 (A): N 127.326 127.326 127.953 -0.627 RESID 68 (A): HA 3.853 3.853 3.866 -0.013 RESID 68 (A): C 180.336 180.336 178.250 2.086 RESID 68 (A): CA 55.912 55.912 55.755 0.157 RESID 68 (A): CB 18.645 18.645 18.789 -0.144 RESID 68 (A): H 8.693 8.693 8.300 0.393 RESID 69 (K): N 116.929 116.929 118.459 -1.530 RESID 69 (K): HA 4.162 4.162 4.023 0.139 RESID 69 (K): C 179.515 179.515 178.438 1.077 RESID 69 (K): CA 58.562 58.562 59.420 -0.858 RESID 69 (K): CB 31.840 31.840 32.023 -0.183 RESID 69 (K): H 7.950 7.950 8.374 -0.424 RESID 70 (K): N 121.286 121.286 118.860 2.426 RESID 70 (K): HA 3.960 3.960 3.965 -0.005 RESID 70 (K): C 179.938 179.938 179.144 0.794 RESID 70 (K): CA 60.066 60.066 59.474 0.592 RESID 70 (K): CB 32.695 32.695 32.130 0.565 RESID 70 (K): H 8.184 8.184 7.547 0.637 RESID 71 (R): N 122.794 122.794 119.886 2.908 RESID 71 (R): HA 3.668 3.668 3.951 -0.283 RESID 71 (R): C 177.356 177.356 177.972 -0.616 RESID 71 (R): CA 60.127 60.127 60.155 -0.028 RESID 71 (R): CB 29.668 29.668 30.237 -0.569 RESID 71 (R): H 9.290 9.290 8.421 0.869 RESID 72 (E): N 118.390 118.390 119.924 -1.534 RESID 72 (E): HA 4.096 4.096 4.146 -0.050 RESID 72 (E): C 179.073 179.073 179.177 -0.104 RESID 72 (E): CA 59.456 59.456 59.315 0.141 RESID 72 (E): CB 29.615 29.615 29.428 0.187 RESID 72 (E): H 7.607 7.607 7.840 -0.233 RESID 73 (L): N 117.921 117.921 119.704 -1.783 RESID 73 (L): HA 4.032 4.032 4.002 0.030 RESID 73 (L): C 179.696 179.696 179.177 0.519 RESID 73 (L): CA 57.597 57.597 57.659 -0.062 RESID 73 (L): CB 41.815 41.815 41.671 0.144 RESID 73 (L): H 7.398 7.398 7.879 -0.481 RESID 74 (Y): N 122.662 122.662 119.959 2.703 RESID 74 (Y): HA 4.092 4.092 4.100 -0.008 RESID 74 (Y): C 178.166 178.166 178.504 -0.338 RESID 74 (Y): CA 61.458 61.458 61.699 -0.241 RESID 74 (Y): CB 38.778 38.778 38.578 0.200 RESID 74 (Y): H 8.316 8.316 7.901 0.415 RESID 75 (D): N 118.842 118.842 119.872 -1.030 RESID 75 (D): HA 4.423 4.423 4.370 0.053 RESID 75 (D): C 177.726 177.726 177.482 0.244 RESID 75 (D): CA 56.177 56.177 57.090 -0.913 RESID 75 (D): CB 40.800 40.800 40.650 0.150 RESID 75 (D): H 8.770 8.770 8.692 0.078 RESID 76 (K): N 118.955 118.955 118.589 0.366 RESID 76 (K): HA 4.130 4.130 4.269 -0.139 RESID 76 (K): C 177.006 177.006 176.966 0.040 RESID 76 (K): CA 57.537 57.537 56.540 0.997 RESID 76 (K): CB 33.136 33.136 33.359 -0.223 RESID 76 (K): H 7.610 7.610 7.761 -0.151 N HA C CA CB H RESID 12 (V): -3.113 0.044 0.397 0.224 1.056 -0.406 RESID 13 (K): -3.207 -0.211 1.033 0.934 0.712 -0.203 RESID 14 (E): 0.356 0.281 0.610 -0.021 0.828 -0.284 RESID 15 (T): -0.932 0.026 0.793 -0.818 1.544 -0.041 RESID 16 (T): -2.477 -0.019 0.659 2.507 1.388 0.990 RESID 17 (Y): -2.923 0.035 -0.930 -4.003 -0.895 -0.757 RESID 18 (Y): -3.026 -0.456 -0.104 -1.298 -1.182 -0.951 RESID 19 (D): 0.264 -0.028 1.609 0.017 -0.063 -0.524 RESID 20 (V): 0.504 -0.163 -0.706 -0.544 -0.557 -0.362 RESID 21 (L): -2.435 -0.031 -1.105 -0.010 0.910 -1.122 RESID 22 (G): 1.222 ----- 1.287 0.857 ----- 0.603 RESID 23 (V): -8.159 0.290 0.022 -1.316 -0.584 -0.148 RESID 24 (K): -3.251 -0.214 -0.431 0.439 0.472 -0.004 RESID 25 (P): ----- -2.012 -0.909 -1.349 -0.184 ----- RESID 26 (N): -2.715 -0.321 1.128 -0.505 -1.321 -1.104 RESID 27 (A): -1.219 -0.614 1.480 0.979 -1.191 0.059 RESID 28 (T): 0.223 0.043 0.154 0.420 0.955 0.709 RESID 29 (Q): -2.334 0.101 0.659 -0.613 -0.387 0.185 RESID 30 (E): 0.983 -0.021 0.527 0.351 0.191 -0.095 RESID 31 (E): -0.065 -0.173 1.198 0.197 0.417 -0.294 RESID 32 (L): 0.432 -0.023 -1.319 0.617 1.261 -0.061 RESID 33 (K): 0.317 -0.229 -0.347 0.213 0.415 0.364 RESID 34 (K): -1.468 -0.160 0.458 0.593 0.381 -0.343 RESID 35 (A): 0.067 0.084 1.080 -0.149 0.586 -0.228 RESID 36 (Y): -2.730 -0.181 -1.123 0.145 0.721 0.634 RESID 37 (R): -1.516 -0.163 0.602 -0.171 -0.349 0.154 RESID 38 (K): -2.892 -0.114 0.320 -0.146 0.260 -0.583 RESID 39 (L): 0.750 -0.127 -0.040 -0.239 0.700 -0.577 RESID 40 (A): 0.445 -0.186 0.068 -0.040 -0.831 0.812 RESID 41 (L): -1.607 -0.057 -1.429 -0.117 0.432 -0.683 RESID 42 (K): -2.087 -0.062 -0.200 -0.476 0.799 -0.378 RESID 43 (Y): 0.058 0.027 -0.693 0.387 1.946 -0.214 RESID 44 (H): -1.938 -0.678 -0.114 -0.463 -0.158 0.062 RESID 45 (P): ----- -0.350 -0.258 -0.263 0.234 ----- RESID 46 (D): 1.678 -0.226 0.157 -0.062 -0.662 1.992 RESID 47 (K): -1.283 -0.001 0.014 -1.388 -0.764 0.132 RESID 48 (N): -1.823 -0.130 -0.734 -0.463 -0.464 -0.326 RESID 49 (P): ----- 0.075 0.027 -0.412 0.158 ----- RESID 50 (N): -1.561 0.209 -0.024 -0.678 1.235 -0.235 RESID 51 (E): 1.403 0.313 -0.333 0.032 -0.081 -0.345 RESID 52 (G): -1.064 ----- 1.100 0.950 ----- 0.288 RESID 53 (E): 0.816 0.028 0.019 -0.123 -0.406 0.367 RESID 54 (K): 1.518 -0.130 0.209 0.061 -0.638 0.485 RESID 55 (F): -2.442 -0.076 1.219 0.476 -0.556 0.309 RESID 56 (K): 2.205 -0.045 -0.194 -0.267 0.097 0.214 RESID 57 (Q): 0.060 -0.072 0.832 0.328 0.109 0.113 RESID 58 (I): -2.186 -0.017 -0.800 -0.505 0.761 0.446 RESID 59 (S): 0.540 0.036 -1.095 0.213 ----- -0.223 RESID 60 (Q): 1.155 -0.118 -1.033 0.127 -0.031 0.440 RESID 61 (A): -3.205 -0.805 -0.356 -0.886 -0.001 -0.342 RESID 62 (Y): -3.956 -0.267 -0.057 0.595 1.184 -0.470 RESID 63 (E): 1.656 -0.318 -1.062 0.336 0.222 0.124 RESID 64 (V): -3.142 -0.413 -1.609 0.588 0.373 -0.365 RESID 65 (L): -9.973 -0.350 -1.196 -0.614 1.808 -0.931 RESID 66 (S): -3.507 0.018 0.053 -0.348 0.189 0.129 RESID 67 (D): 3.961 -0.113 -0.605 -1.036 -0.025 -0.413 RESID 68 (A): -0.627 -0.013 2.086 0.157 -0.144 0.393 RESID 69 (K): -1.530 0.139 1.077 -0.858 -0.183 -0.424 RESID 70 (K): 2.426 -0.005 0.794 0.592 0.565 0.637 RESID 71 (R): 2.908 -0.283 -0.616 -0.028 -0.569 0.869 RESID 72 (E): -1.534 -0.050 -0.104 0.141 0.187 -0.233 RESID 73 (L): -1.783 0.030 0.519 -0.062 0.144 -0.481 RESID 74 (Y): 2.703 -0.008 -0.338 -0.241 0.200 0.415 RESID 75 (D): -1.030 0.053 0.244 -0.913 0.150 0.078 RESID 76 (K): 0.366 -0.139 0.040 0.997 -0.223 -0.151 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 62 Average Difference: 0.996 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 68 Average Difference: 0.116 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 66 Average Difference: -0.042 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 66 Average Difference: 0.092 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.742 ppm Count: 63 Average Difference: -0.163 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 62 Average Difference: 0.037 +/- 0.545 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.505 -0.159 RESID 11 (M): C 175.801 175.801 175.859 -0.058 RESID 11 (M): CA 55.614 55.614 55.157 0.457 RESID 11 (M): CB 32.925 32.925 33.605 -0.680 RESID 12 (V): N 121.226 121.226 123.882 -2.656 RESID 12 (V): HA 4.026 4.026 4.078 -0.052 RESID 12 (V): C 175.701 175.701 176.026 -0.325 RESID 12 (V): CA 62.188 62.188 62.612 -0.424 RESID 12 (V): CB 32.882 32.882 31.500 1.382 RESID 12 (V): H 7.988 7.988 8.510 -0.522 RESID 13 (K): N 125.255 125.255 128.494 -3.239 RESID 13 (K): HA 4.211 4.211 4.487 -0.276 RESID 13 (K): C 176.121 176.121 175.457 0.664 RESID 13 (K): CA 56.355 56.355 55.696 0.659 RESID 13 (K): CB 33.019 33.019 33.019 0.000 RESID 13 (K): H 8.281 8.281 8.647 -0.366 RESID 14 (E): N 123.004 123.004 121.518 1.486 RESID 14 (E): HA 4.305 4.305 4.031 0.274 RESID 14 (E): C 176.107 176.107 175.329 0.778 RESID 14 (E): CA 56.343 56.343 56.502 -0.159 RESID 14 (E): CB 30.534 30.534 29.397 1.137 RESID 14 (E): H 8.424 8.424 8.727 -0.303 RESID 15 (T): N 115.895 115.895 115.197 0.698 RESID 15 (T): HA 4.538 4.538 4.378 0.160 RESID 15 (T): C 175.233 175.233 174.441 0.792 RESID 15 (T): CA 61.981 61.981 63.118 -1.137 RESID 15 (T): CB 69.865 69.865 69.108 0.757 RESID 15 (T): H 8.335 8.335 8.085 0.250 RESID 16 (T): N 116.992 116.992 120.873 -3.881 RESID 16 (T): HA 4.366 4.366 4.523 -0.157 RESID 16 (T): C 176.090 176.090 175.317 0.773 RESID 16 (T): CA 62.172 62.172 59.107 3.065 RESID 16 (T): CB 71.997 71.997 70.467 1.530 RESID 16 (T): H 8.798 8.798 8.119 0.679 RESID 17 (Y): N 117.617 117.617 121.025 -3.408 RESID 17 (Y): HA 4.329 4.329 4.280 0.049 RESID 17 (Y): C 177.105 177.105 178.164 -1.059 RESID 17 (Y): CA 57.577 57.577 61.935 -4.358 RESID 17 (Y): CB 37.113 37.113 37.975 -0.862 RESID 17 (Y): H 8.292 8.292 9.070 -0.778 RESID 18 (Y): N 115.048 115.048 117.588 -2.540 RESID 18 (Y): HA 3.775 3.775 4.217 -0.442 RESID 18 (Y): C 177.771 177.771 177.941 -0.170 RESID 18 (Y): CA 61.430 61.430 63.020 -1.590 RESID 18 (Y): CB 36.495 36.495 37.824 -1.329 RESID 18 (Y): H 7.047 7.047 8.386 -1.339 RESID 19 (D): N 119.520 119.520 119.297 0.223 RESID 19 (D): HA 4.406 4.406 4.414 -0.008 RESID 19 (D): C 180.128 180.128 178.555 1.573 RESID 19 (D): CA 57.475 57.475 57.496 -0.021 RESID 19 (D): CB 40.659 40.659 40.718 -0.059 RESID 19 (D): H 7.685 7.685 8.287 -0.602 RESID 20 (V): N 119.772 119.772 119.146 0.626 RESID 20 (V): HA 3.608 3.608 3.766 -0.158 RESID 20 (V): C 177.026 177.026 177.308 -0.282 RESID 20 (V): CA 65.840 65.840 65.624 0.216 RESID 20 (V): CB 31.530 31.530 32.059 -0.529 RESID 20 (V): H 8.004 8.004 8.279 -0.275 RESID 21 (L): N 115.252 115.252 118.069 -2.817 RESID 21 (L): HA 4.281 4.281 4.358 -0.077 RESID 21 (L): C 175.757 175.757 176.696 -0.939 RESID 21 (L): CA 54.554 54.554 54.729 -0.175 RESID 21 (L): CB 42.869 42.869 42.427 0.442 RESID 21 (L): H 6.847 6.847 7.855 -1.008 RESID 22 (G): N 108.227 108.227 106.864 1.363 RESID 22 (G): C 175.361 175.361 174.268 1.093 RESID 22 (G): CA 46.574 46.574 45.548 1.026 RESID 22 (G): H 7.874 7.874 7.284 0.590 RESID 23 (V): N 110.675 110.675 118.976 -8.301 RESID 23 (V): HA 4.767 4.767 4.391 0.376 RESID 23 (V): C 174.674 174.674 174.447 0.227 RESID 23 (V): CA 58.349 58.349 60.071 -1.722 RESID 23 (V): CB 34.938 34.938 35.375 -0.437 RESID 23 (V): H 7.815 7.815 8.112 -0.297 RESID 24 (K): N 119.948 119.948 123.697 -3.749 RESID 24 (K): HA 4.488 4.488 4.667 -0.179 RESID 24 (K): C 175.442 175.442 176.466 -1.024 RESID 24 (K): CA 54.001 54.001 54.107 -0.106 RESID 24 (K): CB 32.197 32.197 31.461 0.736 RESID 24 (K): H 8.329 8.329 8.434 -0.105 RESID 25 (P): HA 2.421 2.421 4.499 -2.078 RESID 25 (P): C 175.635 175.635 176.518 -0.883 RESID 25 (P): CA 63.362 63.362 64.628 -1.266 RESID 25 (P): CB 31.839 31.839 32.072 -0.233 RESID 26 (N): N 111.739 111.739 112.397 -0.658 RESID 26 (N): HA 4.518 4.518 4.782 -0.264 RESID 26 (N): C 175.820 175.820 175.139 0.681 RESID 26 (N): CA 51.525 51.525 51.333 0.192 RESID 26 (N): CB 36.829 36.829 37.154 -0.325 RESID 26 (N): H 7.138 7.138 8.073 -0.935 RESID 27 (A): N 122.829 122.829 124.148 -1.319 RESID 27 (A): HA 4.325 4.325 4.364 -0.039 RESID 27 (A): C 178.726 178.726 176.915 1.811 RESID 27 (A): CA 52.961 52.961 52.827 0.134 RESID 27 (A): CB 19.159 19.159 19.744 -0.585 RESID 27 (A): H 7.637 7.637 7.540 0.097 RESID 28 (T): N 113.468 113.468 112.649 0.819 RESID 28 (T): HA 4.493 4.493 4.355 0.138 RESID 28 (T): C 175.641 175.641 175.699 -0.058 RESID 28 (T): CA 60.592 60.592 60.843 -0.251 RESID 28 (T): CB 71.304 71.304 70.207 1.097 RESID 28 (T): H 8.829 8.829 7.720 1.109 RESID 29 (Q): N 119.445 119.445 121.582 -2.137 RESID 29 (Q): HA 4.035 4.035 3.837 0.198 RESID 29 (Q): C 179.117 179.117 178.069 1.048 RESID 29 (Q): CA 59.435 59.435 60.283 -0.848 RESID 29 (Q): CB 27.851 27.851 28.407 -0.556 RESID 29 (Q): H 9.015 9.015 8.826 0.189 RESID 30 (E): N 119.343 119.343 118.920 0.423 RESID 30 (E): HA 4.059 4.059 4.116 -0.057 RESID 30 (E): C 179.097 179.097 178.881 0.216 RESID 30 (E): CA 59.847 59.847 59.242 0.605 RESID 30 (E): CB 29.356 29.356 29.058 0.298 RESID 30 (E): H 8.549 8.549 8.555 -0.006 RESID 31 (E): N 120.562 120.562 120.425 0.137 RESID 31 (E): HA 3.906 3.906 4.157 -0.251 RESID 31 (E): C 180.405 180.405 179.054 1.351 RESID 31 (E): CA 59.592 59.592 59.020 0.572 RESID 31 (E): CB 29.989 29.989 29.304 0.685 RESID 31 (E): H 7.768 7.768 8.025 -0.257 RESID 32 (L): N 120.518 120.518 119.752 0.766 RESID 32 (L): HA 3.963 3.963 4.011 -0.048 RESID 32 (L): C 177.873 177.873 179.126 -1.253 RESID 32 (L): CA 58.593 58.593 57.755 0.838 RESID 32 (L): CB 42.556 42.556 41.216 1.340 RESID 32 (L): H 8.475 8.475 8.724 -0.249 RESID 33 (K): N 119.091 119.091 118.409 0.682 RESID 33 (K): HA 4.000 4.000 4.182 -0.182 RESID 33 (K): C 178.701 178.701 178.736 -0.035 RESID 33 (K): CA 60.274 60.274 59.544 0.730 RESID 33 (K): CB 32.656 32.656 31.912 0.744 RESID 33 (K): H 8.077 8.077 8.132 -0.055 RESID 34 (K): N 118.527 118.527 121.054 -2.527 RESID 34 (K): HA 3.890 3.890 3.982 -0.092 RESID 34 (K): C 179.172 179.172 178.559 0.613 RESID 34 (K): CA 59.927 59.927 59.799 0.128 RESID 34 (K): CB 32.869 32.869 32.322 0.547 RESID 34 (K): H 7.986 7.986 7.781 0.205 RESID 35 (A): N 122.190 122.190 121.771 0.419 RESID 35 (A): HA 4.116 4.116 4.064 0.052 RESID 35 (A): C 179.982 179.982 179.106 0.876 RESID 35 (A): CA 55.157 55.157 55.239 -0.082 RESID 35 (A): CB 18.773 18.773 18.304 0.469 RESID 35 (A): H 7.917 7.917 8.019 -0.102 RESID 36 (Y): N 117.701 117.701 120.537 -2.836 RESID 36 (Y): HA 3.818 3.818 4.079 -0.261 RESID 36 (Y): C 176.344 176.344 177.570 -1.226 RESID 36 (Y): CA 61.468 61.468 61.512 -0.044 RESID 36 (Y): CB 38.890 38.890 38.505 0.385 RESID 36 (Y): H 8.402 8.402 7.920 0.482 RESID 37 (R): N 117.423 117.423 119.150 -1.727 RESID 37 (R): HA 3.481 3.481 3.736 -0.255 RESID 37 (R): C 178.825 178.825 178.271 0.554 RESID 37 (R): CA 59.397 59.397 59.760 -0.362 RESID 37 (R): CB 29.710 29.710 30.063 -0.353 RESID 37 (R): H 8.264 8.264 8.653 -0.389 RESID 38 (K): N 117.247 117.247 119.918 -2.671 RESID 38 (K): HA 3.905 3.905 4.042 -0.137 RESID 38 (K): C 179.444 179.444 179.132 0.312 RESID 38 (K): CA 59.450 59.450 59.521 -0.071 RESID 38 (K): CB 32.609 32.609 32.364 0.245 RESID 38 (K): H 7.444 7.444 7.758 -0.314 RESID 39 (L): N 119.901 119.901 119.368 0.533 RESID 39 (L): HA 4.020 4.020 4.270 -0.250 RESID 39 (L): C 178.801 178.801 178.971 -0.170 RESID 39 (L): CA 57.409 57.409 57.787 -0.378 RESID 39 (L): CB 42.388 42.388 41.707 0.681 RESID 39 (L): H 7.707 7.707 8.143 -0.437 RESID 40 (A): N 122.772 122.772 122.273 0.499 RESID 40 (A): HA 3.849 3.849 4.090 -0.241 RESID 40 (A): C 179.446 179.446 179.018 0.428 RESID 40 (A): CA 55.109 55.109 55.183 -0.074 RESID 40 (A): CB 17.116 17.116 18.043 -0.927 RESID 40 (A): H 8.931 8.931 8.154 0.777 RESID 41 (L): N 115.299 115.299 117.210 -1.911 RESID 41 (L): HA 3.977 3.977 3.895 0.082 RESID 41 (L): C 178.216 178.216 179.477 -1.261 RESID 41 (L): CA 57.088 57.088 57.282 -0.194 RESID 41 (L): CB 42.162 42.162 41.786 0.376 RESID 41 (L): H 7.133 7.133 7.507 -0.374 RESID 42 (K): N 116.812 116.812 117.811 -0.999 RESID 42 (K): HA 3.925 3.925 4.052 -0.127 RESID 42 (K): C 177.560 177.560 177.717 -0.157 RESID 42 (K): CA 57.885 57.885 57.780 0.105 RESID 42 (K): CB 33.427 33.427 32.679 0.748 RESID 42 (K): H 7.038 7.038 7.486 -0.448 RESID 43 (Y): N 114.022 114.022 115.453 -1.431 RESID 43 (Y): HA 4.665 4.665 4.654 0.011 RESID 43 (Y): C 173.741 173.741 173.988 -0.247 RESID 43 (Y): CA 56.928 56.928 55.996 0.932 RESID 43 (Y): CB 39.579 39.579 37.505 2.074 RESID 43 (Y): H 7.683 7.683 8.115 -0.432 RESID 44 (H): N 120.947 120.947 123.027 -2.080 RESID 44 (H): HA 3.697 3.697 4.132 -0.435 RESID 44 (H): C 174.925 174.925 174.462 0.463 RESID 44 (H): CA 56.229 56.229 55.903 0.326 RESID 44 (H): CB 30.852 30.852 30.774 0.077 RESID 44 (H): H 7.814 7.814 7.805 0.009 RESID 45 (P): HA 4.131 4.131 4.222 -0.091 RESID 45 (P): C 177.269 177.269 177.803 -0.534 RESID 45 (P): CA 64.723 64.723 65.614 -0.891 RESID 45 (P): CB 32.070 32.070 31.763 0.307 RESID 46 (D): N 119.127 119.127 114.966 4.161 RESID 46 (D): HA 4.375 4.375 4.357 0.018 RESID 46 (D): C 177.284 177.284 177.364 -0.080 RESID 46 (D): CA 56.020 56.020 56.321 -0.301 RESID 46 (D): CB 40.221 40.221 40.634 -0.413 RESID 46 (D): H 10.040 10.040 8.300 1.740 RESID 47 (K): N 117.416 117.416 116.845 0.571 RESID 47 (K): HA 4.315 4.315 4.311 0.004 RESID 47 (K): C 176.355 176.355 176.509 -0.154 RESID 47 (K): CA 55.880 55.880 57.000 -1.120 RESID 47 (K): CB 33.778 33.778 33.920 -0.142 RESID 47 (K): H 7.826 7.826 7.488 0.338 RESID 48 (N): N 116.573 116.573 117.248 -0.675 RESID 48 (N): HA 5.021 5.021 5.088 -0.067 RESID 48 (N): C 172.992 172.992 173.718 -0.726 RESID 48 (N): CA 50.467 50.467 51.250 -0.783 RESID 48 (N): CB 39.284 39.284 39.336 -0.052 RESID 48 (N): H 7.956 7.956 8.077 -0.121 RESID 49 (P): HA 4.448 4.448 4.368 0.080 RESID 49 (P): C 178.030 178.030 177.922 0.108 RESID 49 (P): CA 64.468 64.468 64.938 -0.470 RESID 49 (P): CB 32.173 32.173 32.017 0.155 RESID 50 (N): N 115.567 115.567 115.483 0.084 RESID 50 (N): HA 4.748 4.748 4.541 0.207 RESID 50 (N): C 176.443 176.443 176.259 0.184 RESID 50 (N): CA 54.677 54.677 55.094 -0.417 RESID 50 (N): CB 39.014 39.014 38.228 0.786 RESID 50 (N): H 8.398 8.398 8.558 -0.160 RESID 51 (E): N 119.270 119.270 117.643 1.627 RESID 51 (E): HA 4.797 4.797 4.516 0.281 RESID 51 (E): C 176.922 176.922 178.118 -1.196 RESID 51 (E): CA 55.916 55.916 56.615 -0.699 RESID 51 (E): CB 29.200 29.200 29.941 -0.741 RESID 51 (E): H 7.485 7.485 7.758 -0.273 RESID 52 (G): N 107.541 107.541 108.738 -1.197 RESID 52 (G): C 176.755 176.755 175.914 0.841 RESID 52 (G): CA 47.914 47.914 46.882 1.032 RESID 52 (G): H 8.092 8.092 7.527 0.565 RESID 53 (E): N 121.603 121.603 120.937 0.666 RESID 53 (E): HA 4.065 4.065 4.091 -0.026 RESID 53 (E): C 179.052 179.052 178.942 0.110 RESID 53 (E): CA 59.280 59.280 59.306 -0.026 RESID 53 (E): CB 28.968 28.968 29.359 -0.391 RESID 53 (E): H 8.496 8.496 8.285 0.211 RESID 54 (K): N 120.837 120.837 118.653 2.184 RESID 54 (K): HA 3.923 3.923 4.079 -0.156 RESID 54 (K): C 179.058 179.058 179.056 0.002 RESID 54 (K): CA 58.800 58.800 58.883 -0.083 RESID 54 (K): CB 31.551 31.551 32.224 -0.673 RESID 54 (K): H 7.857 7.857 7.600 0.257 RESID 55 (F): N 118.608 118.608 121.015 -2.407 RESID 55 (F): HA 4.021 4.021 4.173 -0.152 RESID 55 (F): C 178.001 178.001 176.841 1.160 RESID 55 (F): CA 61.911 61.911 61.035 0.876 RESID 55 (F): CB 38.553 38.553 38.938 -0.385 RESID 55 (F): H 8.382 8.382 7.869 0.513 RESID 56 (K): N 120.898 120.898 119.631 1.267 RESID 56 (K): HA 3.828 3.828 4.013 -0.185 RESID 56 (K): C 178.817 178.817 179.389 -0.572 RESID 56 (K): CA 59.877 59.877 59.667 0.210 RESID 56 (K): CB 32.133 32.133 32.036 0.097 RESID 56 (K): H 8.111 8.111 7.807 0.304 RESID 57 (Q): N 118.600 118.600 119.001 -0.401 RESID 57 (Q): HA 4.009 4.009 4.333 -0.324 RESID 57 (Q): C 179.333 179.333 178.494 0.839 RESID 57 (Q): CA 59.109 59.109 58.737 0.372 RESID 57 (Q): CB 28.595 28.595 28.782 -0.187 RESID 57 (Q): H 7.613 7.613 7.650 -0.037 RESID 58 (I): N 118.709 118.709 120.415 -1.706 RESID 58 (I): HA 3.559 3.559 3.575 -0.016 RESID 58 (I): C 177.152 177.152 177.871 -0.719 RESID 58 (I): CA 65.068 65.068 65.300 -0.232 RESID 58 (I): CB 38.381 38.381 37.429 0.952 RESID 58 (I): H 8.011 8.011 7.436 0.575 RESID 59 (S): N 116.112 116.112 115.654 0.458 RESID 59 (S): HA 3.948 3.948 4.034 -0.086 RESID 59 (S): C 175.949 175.949 177.036 -1.087 RESID 59 (S): CA 62.315 62.315 61.742 0.572 RESID 59 (S): H 8.030 8.030 8.264 -0.234 RESID 60 (Q): N 122.099 122.099 122.039 0.060 RESID 60 (Q): HA 3.801 3.801 3.873 -0.072 RESID 60 (Q): C 176.942 176.942 177.902 -0.960 RESID 60 (Q): CA 58.762 58.762 58.567 0.195 RESID 60 (Q): CB 28.498 28.498 28.413 0.085 RESID 60 (Q): H 7.933 7.933 7.582 0.351 RESID 61 (A): N 119.367 119.367 122.498 -3.131 RESID 61 (A): HA 2.636 2.636 3.500 -0.864 RESID 61 (A): C 178.507 178.507 178.791 -0.284 RESID 61 (A): CA 54.126 54.126 54.931 -0.805 RESID 61 (A): CB 18.462 18.462 18.416 0.046 RESID 61 (A): H 7.354 7.354 7.875 -0.521 RESID 62 (Y): N 115.613 115.613 119.942 -4.329 RESID 62 (Y): HA 3.633 3.633 3.887 -0.254 RESID 62 (Y): C 177.421 177.421 177.203 0.218 RESID 62 (Y): CA 61.676 61.676 61.363 0.313 RESID 62 (Y): CB 39.162 39.162 38.014 1.148 RESID 62 (Y): H 7.994 7.994 8.328 -0.334 RESID 63 (E): N 121.396 121.396 119.945 1.451 RESID 63 (E): HA 3.347 3.347 3.683 -0.336 RESID 63 (E): C 177.687 177.687 178.421 -0.734 RESID 63 (E): CA 59.562 59.562 59.180 0.382 RESID 63 (E): CB 29.115 29.115 29.655 -0.540 RESID 63 (E): H 8.151 8.151 7.738 0.413 RESID 64 (V): N 115.850 115.850 118.662 -2.812 RESID 64 (V): HA 3.377 3.377 3.694 -0.317 RESID 64 (V): C 175.925 175.925 177.432 -1.507 RESID 64 (V): CA 65.806 65.806 64.955 0.851 RESID 64 (V): CB 31.786 31.786 31.664 0.122 RESID 64 (V): H 6.814 6.814 7.204 -0.390 RESID 65 (L): N 111.438 111.438 118.910 -7.472 RESID 65 (L): HA 3.569 3.569 3.899 -0.330 RESID 65 (L): C 177.124 177.124 178.710 -1.586 RESID 65 (L): CA 56.645 56.645 57.483 -0.838 RESID 65 (L): CB 42.589 42.589 41.205 1.384 RESID 65 (L): H 7.398 7.398 8.235 -0.837 RESID 66 (S): N 108.642 108.642 110.484 -1.842 RESID 66 (S): HA 4.028 4.028 4.096 -0.068 RESID 66 (S): C 173.286 173.286 174.312 -1.026 RESID 66 (S): CA 59.232 59.232 59.785 -0.553 RESID 66 (S): CB 63.066 63.066 63.296 -0.230 RESID 66 (S): H 7.700 7.700 7.462 0.238 RESID 67 (D): N 124.276 124.276 121.788 2.488 RESID 67 (D): HA 4.668 4.668 4.696 -0.028 RESID 67 (D): C 174.913 174.913 175.629 -0.716 RESID 67 (D): CA 52.487 52.487 52.709 -0.222 RESID 67 (D): CB 43.218 43.218 42.149 1.069 RESID 67 (D): H 6.879 6.879 7.062 -0.183 RESID 68 (A): N 127.326 127.326 130.861 -3.535 RESID 68 (A): HA 3.853 3.853 3.910 -0.057 RESID 68 (A): C 180.336 180.336 178.797 1.539 RESID 68 (A): CA 55.912 55.912 55.364 0.548 RESID 68 (A): CB 18.645 18.645 18.845 -0.200 RESID 68 (A): H 8.693 8.693 8.799 -0.106 RESID 69 (K): N 116.929 116.929 117.949 -1.020 RESID 69 (K): HA 4.162 4.162 4.047 0.115 RESID 69 (K): C 179.515 179.515 178.641 0.874 RESID 69 (K): CA 58.562 58.562 59.205 -0.642 RESID 69 (K): CB 31.840 31.840 32.241 -0.401 RESID 69 (K): H 7.950 7.950 7.844 0.106 RESID 70 (K): N 121.286 121.286 119.230 2.056 RESID 70 (K): HA 3.960 3.960 3.974 -0.014 RESID 70 (K): C 179.938 179.938 178.992 0.946 RESID 70 (K): CA 60.066 60.066 59.661 0.405 RESID 70 (K): CB 32.695 32.695 32.339 0.356 RESID 70 (K): H 8.184 8.184 8.720 -0.536 RESID 71 (R): N 122.794 122.794 119.643 3.151 RESID 71 (R): HA 3.668 3.668 4.048 -0.380 RESID 71 (R): C 177.356 177.356 178.169 -0.813 RESID 71 (R): CA 60.127 60.127 59.829 0.298 RESID 71 (R): CB 29.668 29.668 30.169 -0.501 RESID 71 (R): H 9.290 9.290 8.639 0.651 RESID 72 (E): N 118.390 118.390 119.759 -1.369 RESID 72 (E): HA 4.096 4.096 4.137 -0.041 RESID 72 (E): C 179.073 179.073 179.068 0.005 RESID 72 (E): CA 59.456 59.456 59.379 0.077 RESID 72 (E): CB 29.615 29.615 29.526 0.089 RESID 72 (E): H 7.607 7.607 7.705 -0.098 RESID 73 (L): N 117.921 117.921 119.926 -2.005 RESID 73 (L): HA 4.032 4.032 3.995 0.037 RESID 73 (L): C 179.696 179.696 178.688 1.008 RESID 73 (L): CA 57.597 57.597 57.712 -0.114 RESID 73 (L): CB 41.815 41.815 41.850 -0.035 RESID 73 (L): H 7.398 7.398 7.708 -0.310 RESID 74 (Y): N 122.662 122.662 118.576 4.086 RESID 74 (Y): HA 4.092 4.092 4.140 -0.048 RESID 74 (Y): C 178.166 178.166 178.616 -0.450 RESID 74 (Y): CA 61.458 61.458 61.167 0.291 RESID 74 (Y): CB 38.778 38.778 38.964 -0.186 RESID 74 (Y): H 8.316 8.316 8.315 0.001 RESID 75 (D): N 118.842 118.842 120.023 -1.181 RESID 75 (D): HA 4.423 4.423 4.375 0.048 RESID 75 (D): C 177.726 177.726 177.697 0.029 RESID 75 (D): CA 56.177 56.177 56.788 -0.611 RESID 75 (D): CB 40.800 40.800 40.998 -0.198 RESID 75 (D): H 8.770 8.770 8.530 0.240 RESID 76 (K): N 118.955 118.955 117.599 1.356 RESID 76 (K): HA 4.130 4.130 4.295 -0.165 RESID 76 (K): C 177.006 177.006 176.434 0.572 RESID 76 (K): CA 57.537 57.537 56.330 1.207 RESID 76 (K): CB 33.136 33.136 33.343 -0.207 RESID 76 (K): H 7.610 7.610 7.817 -0.207 N HA C CA CB H RESID 12 (V): -2.656 -0.052 -0.325 -0.424 1.382 -0.522 RESID 13 (K): -3.239 -0.276 0.664 0.659 0.000 -0.366 RESID 14 (E): 1.486 0.274 0.778 -0.159 1.137 -0.303 RESID 15 (T): 0.698 0.160 0.792 -1.137 0.757 0.250 RESID 16 (T): -3.881 -0.157 0.773 3.065 1.530 0.679 RESID 17 (Y): -3.408 0.049 -1.059 -4.358 -0.862 -0.778 RESID 18 (Y): -2.540 -0.442 -0.170 -1.590 -1.329 -1.339 RESID 19 (D): 0.223 -0.008 1.573 -0.021 -0.059 -0.602 RESID 20 (V): 0.626 -0.158 -0.282 0.216 -0.529 -0.275 RESID 21 (L): -2.817 -0.077 -0.939 -0.175 0.442 -1.008 RESID 22 (G): 1.363 ----- 1.093 1.026 ----- 0.590 RESID 23 (V): -8.301 0.376 0.227 -1.722 -0.437 -0.297 RESID 24 (K): -3.749 -0.179 -1.024 -0.106 0.736 -0.105 RESID 25 (P): ----- -2.078 -0.883 -1.266 -0.233 ----- RESID 26 (N): -0.658 -0.264 0.681 0.192 -0.325 -0.935 RESID 27 (A): -1.319 -0.039 1.811 0.134 -0.585 0.097 RESID 28 (T): 0.819 0.138 -0.058 -0.251 1.097 1.109 RESID 29 (Q): -2.137 0.198 1.048 -0.848 -0.556 0.189 RESID 30 (E): 0.423 -0.057 0.216 0.605 0.298 -0.006 RESID 31 (E): 0.137 -0.251 1.351 0.572 0.685 -0.257 RESID 32 (L): 0.766 -0.048 -1.253 0.838 1.340 -0.249 RESID 33 (K): 0.682 -0.182 -0.035 0.730 0.744 -0.055 RESID 34 (K): -2.527 -0.092 0.613 0.128 0.547 0.205 RESID 35 (A): 0.419 0.052 0.876 -0.082 0.469 -0.102 RESID 36 (Y): -2.836 -0.261 -1.226 -0.044 0.385 0.482 RESID 37 (R): -1.727 -0.255 0.554 -0.362 -0.353 -0.389 RESID 38 (K): -2.671 -0.137 0.312 -0.071 0.245 -0.314 RESID 39 (L): 0.533 -0.250 -0.170 -0.378 0.681 -0.437 RESID 40 (A): 0.499 -0.241 0.428 -0.074 -0.927 0.777 RESID 41 (L): -1.911 0.082 -1.261 -0.194 0.376 -0.374 RESID 42 (K): -0.999 -0.127 -0.157 0.105 0.748 -0.448 RESID 43 (Y): -1.431 0.011 -0.247 0.932 2.074 -0.432 RESID 44 (H): -2.080 -0.435 0.463 0.326 0.077 0.009 RESID 45 (P): ----- -0.091 -0.534 -0.891 0.307 ----- RESID 46 (D): 4.161 0.018 -0.080 -0.301 -0.413 1.740 RESID 47 (K): 0.571 0.004 -0.154 -1.120 -0.142 0.338 RESID 48 (N): -0.675 -0.067 -0.726 -0.783 -0.052 -0.121 RESID 49 (P): ----- 0.080 0.108 -0.470 0.155 ----- RESID 50 (N): 0.084 0.207 0.184 -0.417 0.786 -0.160 RESID 51 (E): 1.627 0.281 -1.196 -0.699 -0.741 -0.273 RESID 52 (G): -1.197 ----- 0.841 1.032 ----- 0.565 RESID 53 (E): 0.666 -0.026 0.110 -0.026 -0.391 0.211 RESID 54 (K): 2.184 -0.156 0.002 -0.083 -0.673 0.257 RESID 55 (F): -2.407 -0.152 1.160 0.876 -0.385 0.513 RESID 56 (K): 1.267 -0.185 -0.572 0.210 0.097 0.304 RESID 57 (Q): -0.401 -0.324 0.839 0.372 -0.187 -0.037 RESID 58 (I): -1.706 -0.016 -0.719 -0.232 0.952 0.575 RESID 59 (S): 0.458 -0.086 -1.087 0.572 ----- -0.234 RESID 60 (Q): 0.060 -0.072 -0.960 0.195 0.085 0.351 RESID 61 (A): -3.131 -0.864 -0.284 -0.805 0.046 -0.521 RESID 62 (Y): -4.329 -0.254 0.218 0.313 1.148 -0.334 RESID 63 (E): 1.451 -0.336 -0.734 0.382 -0.540 0.413 RESID 64 (V): -2.812 -0.317 -1.507 0.851 0.122 -0.390 RESID 65 (L): -7.472 -0.330 -1.586 -0.838 1.384 -0.837 RESID 66 (S): -1.842 -0.068 -1.026 -0.553 -0.230 0.238 RESID 67 (D): 2.488 -0.028 -0.716 -0.222 1.069 -0.183 RESID 68 (A): -3.535 -0.057 1.539 0.548 -0.200 -0.106 RESID 69 (K): -1.020 0.115 0.874 -0.642 -0.401 0.106 RESID 70 (K): 2.056 -0.014 0.946 0.405 0.356 -0.536 RESID 71 (R): 3.151 -0.380 -0.813 0.298 -0.501 0.651 RESID 72 (E): -1.369 -0.041 0.005 0.077 0.089 -0.098 RESID 73 (L): -2.005 0.037 1.008 -0.114 -0.035 -0.310 RESID 74 (Y): 4.086 -0.048 -0.450 0.291 -0.186 0.001 RESID 75 (D): -1.181 0.048 0.029 -0.611 -0.198 0.240 RESID 76 (K): 1.356 -0.165 0.572 1.207 -0.207 -0.207 DATA CS_STAT_INFO N RMS: 2.499 ppm Count: 62 Average Difference: 0.833 +/- 2.375 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 68 Average Difference: 0.112 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.824 ppm Count: 66 Average Difference: -0.006 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 66 Average Difference: 0.068 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.702 ppm Count: 63 Average Difference: -0.159 +/- 0.689 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 62 Average Difference: 0.049 +/- 0.517 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.478 -0.132 RESID 11 (M): C 175.801 175.801 175.182 0.619 RESID 11 (M): CA 55.614 55.614 55.747 -0.133 RESID 11 (M): CB 32.925 32.925 33.419 -0.494 RESID 12 (V): N 121.226 121.226 122.921 -1.695 RESID 12 (V): HA 4.026 4.026 4.242 -0.216 RESID 12 (V): C 175.701 175.701 174.263 1.438 RESID 12 (V): CA 62.188 62.188 61.466 0.722 RESID 12 (V): CB 32.882 32.882 33.703 -0.821 RESID 12 (V): H 7.988 7.988 8.211 -0.223 RESID 13 (K): N 125.255 125.255 127.174 -1.919 RESID 13 (K): HA 4.211 4.211 4.693 -0.482 RESID 13 (K): C 176.121 176.121 176.124 -0.003 RESID 13 (K): CA 56.355 56.355 55.484 0.871 RESID 13 (K): CB 33.019 33.019 33.338 -0.319 RESID 13 (K): H 8.281 8.281 8.249 0.032 RESID 14 (E): N 123.004 123.004 121.695 1.309 RESID 14 (E): HA 4.305 4.305 4.041 0.264 RESID 14 (E): C 176.107 176.107 175.333 0.774 RESID 14 (E): CA 56.343 56.343 56.447 -0.104 RESID 14 (E): CB 30.534 30.534 29.015 1.519 RESID 14 (E): H 8.424 8.424 8.735 -0.311 RESID 15 (T): N 115.895 115.895 116.054 -0.159 RESID 15 (T): HA 4.538 4.538 4.377 0.162 RESID 15 (T): C 175.233 175.233 174.587 0.646 RESID 15 (T): CA 61.981 61.981 62.405 -0.424 RESID 15 (T): CB 69.865 69.865 69.640 0.225 RESID 15 (T): H 8.335 8.335 7.987 0.348 RESID 16 (T): N 116.992 116.992 117.958 -0.966 RESID 16 (T): HA 4.366 4.366 4.427 -0.061 RESID 16 (T): C 176.090 176.090 175.372 0.718 RESID 16 (T): CA 62.172 62.172 60.362 1.810 RESID 16 (T): CB 71.997 71.997 70.693 1.304 RESID 16 (T): H 8.798 8.798 8.243 0.555 RESID 17 (Y): N 117.617 117.617 120.587 -2.970 RESID 17 (Y): HA 4.329 4.329 4.253 0.076 RESID 17 (Y): C 177.105 177.105 178.220 -1.115 RESID 17 (Y): CA 57.577 57.577 62.519 -4.942 RESID 17 (Y): CB 37.113 37.113 37.712 -0.599 RESID 17 (Y): H 8.292 8.292 8.995 -0.703 RESID 18 (Y): N 115.048 115.048 117.743 -2.695 RESID 18 (Y): HA 3.775 3.775 4.254 -0.479 RESID 18 (Y): C 177.771 177.771 177.904 -0.133 RESID 18 (Y): CA 61.430 61.430 60.801 0.629 RESID 18 (Y): CB 36.495 36.495 37.431 -0.936 RESID 18 (Y): H 7.047 7.047 8.565 -1.518 RESID 19 (D): N 119.520 119.520 120.018 -0.498 RESID 19 (D): HA 4.406 4.406 4.455 -0.049 RESID 19 (D): C 180.128 180.128 178.679 1.449 RESID 19 (D): CA 57.475 57.475 57.504 -0.029 RESID 19 (D): CB 40.659 40.659 40.897 -0.238 RESID 19 (D): H 7.685 7.685 8.293 -0.608 RESID 20 (V): N 119.772 119.772 118.649 1.123 RESID 20 (V): HA 3.608 3.608 3.826 -0.218 RESID 20 (V): C 177.026 177.026 177.302 -0.276 RESID 20 (V): CA 65.840 65.840 65.875 -0.035 RESID 20 (V): CB 31.530 31.530 31.989 -0.459 RESID 20 (V): H 8.004 8.004 8.215 -0.211 RESID 21 (L): N 115.252 115.252 116.502 -1.250 RESID 21 (L): HA 4.281 4.281 4.381 -0.100 RESID 21 (L): C 175.757 175.757 177.385 -1.628 RESID 21 (L): CA 54.554 54.554 54.778 -0.224 RESID 21 (L): CB 42.869 42.869 41.678 1.191 RESID 21 (L): H 6.847 6.847 7.696 -0.849 RESID 22 (G): N 108.227 108.227 107.557 0.670 RESID 22 (G): C 175.361 175.361 173.840 1.521 RESID 22 (G): CA 46.574 46.574 45.944 0.630 RESID 22 (G): H 7.874 7.874 7.474 0.400 RESID 23 (V): N 110.675 110.675 118.444 -7.769 RESID 23 (V): HA 4.767 4.767 4.542 0.225 RESID 23 (V): C 174.674 174.674 174.599 0.075 RESID 23 (V): CA 58.349 58.349 59.503 -1.154 RESID 23 (V): CB 34.938 34.938 35.685 -0.747 RESID 23 (V): H 7.815 7.815 7.948 -0.133 RESID 24 (K): N 119.948 119.948 124.177 -4.229 RESID 24 (K): HA 4.488 4.488 4.753 -0.265 RESID 24 (K): C 175.442 175.442 175.800 -0.358 RESID 24 (K): CA 54.001 54.001 54.207 -0.206 RESID 24 (K): CB 32.197 32.197 32.235 -0.038 RESID 24 (K): H 8.329 8.329 8.362 -0.033 RESID 25 (P): HA 2.421 2.421 4.424 -2.003 RESID 25 (P): C 175.635 175.635 176.224 -0.589 RESID 25 (P): CA 63.362 63.362 64.474 -1.112 RESID 25 (P): CB 31.839 31.839 31.729 0.111 RESID 26 (N): N 111.739 111.739 112.576 -0.837 RESID 26 (N): HA 4.518 4.518 4.752 -0.234 RESID 26 (N): C 175.820 175.820 175.113 0.707 RESID 26 (N): CA 51.525 51.525 52.026 -0.501 RESID 26 (N): CB 36.829 36.829 38.085 -1.256 RESID 26 (N): H 7.138 7.138 8.048 -0.910 RESID 27 (A): N 122.829 122.829 125.872 -3.043 RESID 27 (A): HA 4.325 4.325 4.440 -0.115 RESID 27 (A): C 178.726 178.726 176.767 1.959 RESID 27 (A): CA 52.961 52.961 52.391 0.570 RESID 27 (A): CB 19.159 19.159 19.303 -0.144 RESID 27 (A): H 7.637 7.637 7.819 -0.182 RESID 28 (T): N 113.468 113.468 114.081 -0.613 RESID 28 (T): HA 4.493 4.493 4.432 0.061 RESID 28 (T): C 175.641 175.641 175.784 -0.143 RESID 28 (T): CA 60.592 60.592 60.299 0.293 RESID 28 (T): CB 71.304 71.304 70.645 0.659 RESID 28 (T): H 8.829 8.829 8.136 0.693 RESID 29 (Q): N 119.445 119.445 121.838 -2.393 RESID 29 (Q): HA 4.035 4.035 3.924 0.111 RESID 29 (Q): C 179.117 179.117 178.494 0.623 RESID 29 (Q): CA 59.435 59.435 59.878 -0.443 RESID 29 (Q): CB 27.851 27.851 28.624 -0.773 RESID 29 (Q): H 9.015 9.015 8.854 0.162 RESID 30 (E): N 119.343 119.343 118.925 0.418 RESID 30 (E): HA 4.059 4.059 4.044 0.015 RESID 30 (E): C 179.097 179.097 178.617 0.480 RESID 30 (E): CA 59.847 59.847 59.579 0.268 RESID 30 (E): CB 29.356 29.356 29.390 -0.034 RESID 30 (E): H 8.549 8.549 8.640 -0.091 RESID 31 (E): N 120.562 120.562 120.724 -0.162 RESID 31 (E): HA 3.906 3.906 4.123 -0.217 RESID 31 (E): C 180.405 180.405 179.044 1.361 RESID 31 (E): CA 59.592 59.592 58.940 0.652 RESID 31 (E): CB 29.989 29.989 29.192 0.797 RESID 31 (E): H 7.768 7.768 8.255 -0.487 RESID 32 (L): N 120.518 120.518 120.107 0.411 RESID 32 (L): HA 3.963 3.963 4.030 -0.067 RESID 32 (L): C 177.873 177.873 179.358 -1.485 RESID 32 (L): CA 58.593 58.593 57.858 0.735 RESID 32 (L): CB 42.556 42.556 41.136 1.420 RESID 32 (L): H 8.475 8.475 8.527 -0.052 RESID 33 (K): N 119.091 119.091 119.115 -0.024 RESID 33 (K): HA 4.000 4.000 4.245 -0.245 RESID 33 (K): C 178.701 178.701 178.918 -0.217 RESID 33 (K): CA 60.274 60.274 60.145 0.129 RESID 33 (K): CB 32.656 32.656 32.216 0.440 RESID 33 (K): H 8.077 8.077 7.710 0.367 RESID 34 (K): N 118.527 118.527 120.017 -1.490 RESID 34 (K): HA 3.890 3.890 4.046 -0.156 RESID 34 (K): C 179.172 179.172 178.778 0.394 RESID 34 (K): CA 59.927 59.927 59.377 0.550 RESID 34 (K): CB 32.869 32.869 32.467 0.402 RESID 34 (K): H 7.986 7.986 7.874 0.112 RESID 35 (A): N 122.190 122.190 122.339 -0.149 RESID 35 (A): HA 4.116 4.116 4.031 0.085 RESID 35 (A): C 179.982 179.982 178.958 1.024 RESID 35 (A): CA 55.157 55.157 55.294 -0.137 RESID 35 (A): CB 18.773 18.773 18.285 0.488 RESID 35 (A): H 7.917 7.917 8.375 -0.458 RESID 36 (Y): N 117.701 117.701 120.474 -2.773 RESID 36 (Y): HA 3.818 3.818 3.996 -0.178 RESID 36 (Y): C 176.344 176.344 177.505 -1.161 RESID 36 (Y): CA 61.468 61.468 61.463 0.005 RESID 36 (Y): CB 38.890 38.890 38.175 0.715 RESID 36 (Y): H 8.402 8.402 7.853 0.549 RESID 37 (R): N 117.423 117.423 119.057 -1.634 RESID 37 (R): HA 3.481 3.481 3.698 -0.217 RESID 37 (R): C 178.825 178.825 178.215 0.610 RESID 37 (R): CA 59.397 59.397 59.595 -0.198 RESID 37 (R): CB 29.710 29.710 30.051 -0.341 RESID 37 (R): H 8.264 8.264 8.335 -0.071 RESID 38 (K): N 117.247 117.247 120.025 -2.778 RESID 38 (K): HA 3.905 3.905 3.986 -0.081 RESID 38 (K): C 179.444 179.444 179.075 0.369 RESID 38 (K): CA 59.450 59.450 59.501 -0.051 RESID 38 (K): CB 32.609 32.609 32.298 0.311 RESID 38 (K): H 7.444 7.444 7.776 -0.332 RESID 39 (L): N 119.901 119.901 119.065 0.836 RESID 39 (L): HA 4.020 4.020 3.982 0.038 RESID 39 (L): C 178.801 178.801 178.768 0.033 RESID 39 (L): CA 57.409 57.409 57.495 -0.086 RESID 39 (L): CB 42.388 42.388 41.636 0.751 RESID 39 (L): H 7.707 7.707 8.137 -0.430 RESID 40 (A): N 122.772 122.772 122.067 0.705 RESID 40 (A): HA 3.849 3.849 4.119 -0.270 RESID 40 (A): C 179.446 179.446 179.662 -0.216 RESID 40 (A): CA 55.109 55.109 55.073 0.036 RESID 40 (A): CB 17.116 17.116 18.203 -1.087 RESID 40 (A): H 8.931 8.931 8.264 0.667 RESID 41 (L): N 115.299 115.299 117.103 -1.804 RESID 41 (L): HA 3.977 3.977 3.889 0.088 RESID 41 (L): C 178.216 178.216 178.685 -0.469 RESID 41 (L): CA 57.088 57.088 57.396 -0.308 RESID 41 (L): CB 42.162 42.162 41.447 0.715 RESID 41 (L): H 7.133 7.133 7.471 -0.338 RESID 42 (K): N 116.812 116.812 117.623 -0.811 RESID 42 (K): HA 3.925 3.925 4.027 -0.102 RESID 42 (K): C 177.560 177.560 177.302 0.258 RESID 42 (K): CA 57.885 57.885 58.215 -0.330 RESID 42 (K): CB 33.427 33.427 32.258 1.169 RESID 42 (K): H 7.038 7.038 7.356 -0.318 RESID 43 (Y): N 114.022 114.022 115.686 -1.664 RESID 43 (Y): HA 4.665 4.665 4.601 0.064 RESID 43 (Y): C 173.741 173.741 174.421 -0.680 RESID 43 (Y): CA 56.928 56.928 56.231 0.697 RESID 43 (Y): CB 39.579 39.579 37.258 2.321 RESID 43 (Y): H 7.683 7.683 8.213 -0.530 RESID 44 (H): N 120.947 120.947 122.803 -1.856 RESID 44 (H): HA 3.697 3.697 3.941 -0.244 RESID 44 (H): C 174.925 174.925 174.438 0.487 RESID 44 (H): CA 56.229 56.229 55.057 1.172 RESID 44 (H): CB 30.852 30.852 30.921 -0.069 RESID 44 (H): H 7.814 7.814 7.576 0.238 RESID 45 (P): HA 4.131 4.131 4.297 -0.166 RESID 45 (P): C 177.269 177.269 177.194 0.075 RESID 45 (P): CA 64.723 64.723 65.271 -0.548 RESID 45 (P): CB 32.070 32.070 31.860 0.210 RESID 46 (D): N 119.127 119.127 115.656 3.471 RESID 46 (D): HA 4.375 4.375 4.375 -0.000 RESID 46 (D): C 177.284 177.284 176.962 0.322 RESID 46 (D): CA 56.020 56.020 56.256 -0.236 RESID 46 (D): CB 40.221 40.221 40.239 -0.018 RESID 46 (D): H 10.040 10.040 7.825 2.215 RESID 47 (K): N 117.416 117.416 118.382 -0.966 RESID 47 (K): HA 4.315 4.315 4.356 -0.041 RESID 47 (K): C 176.355 176.355 176.314 0.041 RESID 47 (K): CA 55.880 55.880 57.278 -1.398 RESID 47 (K): CB 33.778 33.778 34.637 -0.859 RESID 47 (K): H 7.826 7.826 7.561 0.265 RESID 48 (N): N 116.573 116.573 118.960 -2.387 RESID 48 (N): HA 5.021 5.021 5.157 -0.136 RESID 48 (N): C 172.992 172.992 173.253 -0.261 RESID 48 (N): CA 50.467 50.467 51.028 -0.561 RESID 48 (N): CB 39.284 39.284 39.924 -0.640 RESID 48 (N): H 7.956 7.956 8.301 -0.345 RESID 49 (P): HA 4.448 4.448 4.392 0.056 RESID 49 (P): C 178.030 178.030 178.223 -0.193 RESID 49 (P): CA 64.468 64.468 64.798 -0.330 RESID 49 (P): CB 32.173 32.173 32.324 -0.151 RESID 50 (N): N 115.567 115.567 117.405 -1.838 RESID 50 (N): HA 4.748 4.748 4.510 0.238 RESID 50 (N): C 176.443 176.443 176.954 -0.511 RESID 50 (N): CA 54.677 54.677 55.809 -1.131 RESID 50 (N): CB 39.014 39.014 38.208 0.806 RESID 50 (N): H 8.398 8.398 8.630 -0.232 RESID 51 (E): N 119.270 119.270 118.499 0.771 RESID 51 (E): HA 4.797 4.797 4.371 0.426 RESID 51 (E): C 176.922 176.922 177.844 -0.922 RESID 51 (E): CA 55.916 55.916 56.595 -0.679 RESID 51 (E): CB 29.200 29.200 29.023 0.177 RESID 51 (E): H 7.485 7.485 7.739 -0.254 RESID 52 (G): N 107.541 107.541 108.285 -0.744 RESID 52 (G): C 176.755 176.755 175.409 1.346 RESID 52 (G): CA 47.914 47.914 47.095 0.819 RESID 52 (G): H 8.092 8.092 7.722 0.370 RESID 53 (E): N 121.603 121.603 120.883 0.720 RESID 53 (E): HA 4.065 4.065 4.075 -0.010 RESID 53 (E): C 179.052 179.052 178.645 0.407 RESID 53 (E): CA 59.280 59.280 59.334 -0.054 RESID 53 (E): CB 28.968 28.968 29.376 -0.408 RESID 53 (E): H 8.496 8.496 8.167 0.329 RESID 54 (K): N 120.837 120.837 118.793 2.044 RESID 54 (K): HA 3.923 3.923 4.018 -0.095 RESID 54 (K): C 179.058 179.058 178.992 0.066 RESID 54 (K): CA 58.800 58.800 58.938 -0.138 RESID 54 (K): CB 31.551 31.551 32.145 -0.595 RESID 54 (K): H 7.857 7.857 7.297 0.560 RESID 55 (F): N 118.608 118.608 120.828 -2.220 RESID 55 (F): HA 4.021 4.021 4.194 -0.173 RESID 55 (F): C 178.001 178.001 176.923 1.078 RESID 55 (F): CA 61.911 61.911 60.862 1.048 RESID 55 (F): CB 38.553 38.553 39.129 -0.576 RESID 55 (F): H 8.382 8.382 8.166 0.216 RESID 56 (K): N 120.898 120.898 119.868 1.030 RESID 56 (K): HA 3.828 3.828 3.872 -0.044 RESID 56 (K): C 178.817 178.817 178.511 0.306 RESID 56 (K): CA 59.877 59.877 60.431 -0.554 RESID 56 (K): CB 32.133 32.133 32.063 0.070 RESID 56 (K): H 8.111 8.111 8.072 0.039 RESID 57 (Q): N 118.600 118.600 118.009 0.591 RESID 57 (Q): HA 4.009 4.009 4.048 -0.039 RESID 57 (Q): C 179.333 179.333 178.693 0.640 RESID 57 (Q): CA 59.109 59.109 58.746 0.363 RESID 57 (Q): CB 28.595 28.595 28.578 0.017 RESID 57 (Q): H 7.613 7.613 7.611 0.002 RESID 58 (I): N 118.709 118.709 120.674 -1.965 RESID 58 (I): HA 3.559 3.559 3.631 -0.072 RESID 58 (I): C 177.152 177.152 177.965 -0.813 RESID 58 (I): CA 65.068 65.068 65.715 -0.647 RESID 58 (I): CB 38.381 38.381 37.630 0.751 RESID 58 (I): H 8.011 8.011 7.510 0.501 RESID 59 (S): N 116.112 116.112 115.227 0.885 RESID 59 (S): HA 3.948 3.948 4.044 -0.096 RESID 59 (S): C 175.949 175.949 177.193 -1.244 RESID 59 (S): CA 62.315 62.315 62.268 0.047 RESID 59 (S): H 8.030 8.030 8.190 -0.160 RESID 60 (Q): N 122.099 122.099 120.452 1.647 RESID 60 (Q): HA 3.801 3.801 4.055 -0.254 RESID 60 (Q): C 176.942 176.942 178.395 -1.453 RESID 60 (Q): CA 58.762 58.762 58.661 0.101 RESID 60 (Q): CB 28.498 28.498 28.726 -0.228 RESID 60 (Q): H 7.933 7.933 7.639 0.294 RESID 61 (A): N 119.367 119.367 122.811 -3.444 RESID 61 (A): HA 2.636 2.636 4.017 -1.381 RESID 61 (A): C 178.507 178.507 179.358 -0.851 RESID 61 (A): CA 54.126 54.126 55.051 -0.925 RESID 61 (A): CB 18.462 18.462 18.385 0.077 RESID 61 (A): H 7.354 7.354 7.858 -0.504 RESID 62 (Y): N 115.613 115.613 120.052 -4.439 RESID 62 (Y): HA 3.633 3.633 3.948 -0.315 RESID 62 (Y): C 177.421 177.421 177.326 0.095 RESID 62 (Y): CA 61.676 61.676 61.090 0.586 RESID 62 (Y): CB 39.162 39.162 37.976 1.186 RESID 62 (Y): H 7.994 7.994 8.790 -0.796 RESID 63 (E): N 121.396 121.396 119.152 2.244 RESID 63 (E): HA 3.347 3.347 3.598 -0.251 RESID 63 (E): C 177.687 177.687 179.055 -1.368 RESID 63 (E): CA 59.562 59.562 59.276 0.286 RESID 63 (E): CB 29.115 29.115 29.236 -0.121 RESID 63 (E): H 8.151 8.151 7.734 0.417 RESID 64 (V): N 115.850 115.850 119.027 -3.177 RESID 64 (V): HA 3.377 3.377 3.716 -0.339 RESID 64 (V): C 175.925 175.925 177.461 -1.536 RESID 64 (V): CA 65.806 65.806 65.147 0.659 RESID 64 (V): CB 31.786 31.786 31.842 -0.056 RESID 64 (V): H 6.814 6.814 7.258 -0.444 RESID 65 (L): N 111.438 111.438 121.173 -9.735 RESID 65 (L): HA 3.569 3.569 3.892 -0.323 RESID 65 (L): C 177.124 177.124 178.325 -1.201 RESID 65 (L): CA 56.645 56.645 57.482 -0.837 RESID 65 (L): CB 42.589 42.589 40.969 1.620 RESID 65 (L): H 7.398 7.398 8.360 -0.962 RESID 66 (S): N 108.642 108.642 112.639 -3.997 RESID 66 (S): HA 4.028 4.028 4.065 -0.037 RESID 66 (S): C 173.286 173.286 173.647 -0.361 RESID 66 (S): CA 59.232 59.232 59.666 -0.434 RESID 66 (S): CB 63.066 63.066 62.911 0.155 RESID 66 (S): H 7.700 7.700 7.693 0.007 RESID 67 (D): N 124.276 124.276 119.262 5.014 RESID 67 (D): HA 4.668 4.668 4.757 -0.089 RESID 67 (D): C 174.913 174.913 175.133 -0.220 RESID 67 (D): CA 52.487 52.487 52.802 -0.315 RESID 67 (D): CB 43.218 43.218 42.855 0.363 RESID 67 (D): H 6.879 6.879 7.360 -0.481 RESID 68 (A): N 127.326 127.326 130.484 -3.158 RESID 68 (A): HA 3.853 3.853 3.929 -0.076 RESID 68 (A): C 180.336 180.336 178.702 1.634 RESID 68 (A): CA 55.912 55.912 55.446 0.466 RESID 68 (A): CB 18.645 18.645 18.751 -0.106 RESID 68 (A): H 8.693 8.693 8.962 -0.269 RESID 69 (K): N 116.929 116.929 117.813 -0.884 RESID 69 (K): HA 4.162 4.162 4.007 0.155 RESID 69 (K): C 179.515 179.515 178.366 1.149 RESID 69 (K): CA 58.562 58.562 59.586 -1.024 RESID 69 (K): CB 31.840 31.840 32.352 -0.512 RESID 69 (K): H 7.950 7.950 7.961 -0.011 RESID 70 (K): N 121.286 121.286 119.027 2.259 RESID 70 (K): HA 3.960 3.960 3.949 0.011 RESID 70 (K): C 179.938 179.938 179.013 0.925 RESID 70 (K): CA 60.066 60.066 59.478 0.588 RESID 70 (K): CB 32.695 32.695 32.281 0.414 RESID 70 (K): H 8.184 8.184 7.945 0.239 RESID 71 (R): N 122.794 122.794 119.784 3.010 RESID 71 (R): HA 3.668 3.668 3.891 -0.223 RESID 71 (R): C 177.356 177.356 178.269 -0.913 RESID 71 (R): CA 60.127 60.127 60.127 -0.000 RESID 71 (R): CB 29.668 29.668 30.160 -0.492 RESID 71 (R): H 9.290 9.290 8.527 0.763 RESID 72 (E): N 118.390 118.390 119.676 -1.286 RESID 72 (E): HA 4.096 4.096 4.081 0.015 RESID 72 (E): C 179.073 179.073 178.971 0.102 RESID 72 (E): CA 59.456 59.456 59.357 0.099 RESID 72 (E): CB 29.615 29.615 29.730 -0.115 RESID 72 (E): H 7.607 7.607 7.823 -0.216 RESID 73 (L): N 117.921 117.921 119.815 -1.894 RESID 73 (L): HA 4.032 4.032 3.976 0.056 RESID 73 (L): C 179.696 179.696 179.354 0.342 RESID 73 (L): CA 57.597 57.597 57.656 -0.059 RESID 73 (L): CB 41.815 41.815 41.819 -0.004 RESID 73 (L): H 7.398 7.398 8.159 -0.761 RESID 74 (Y): N 122.662 122.662 119.426 3.236 RESID 74 (Y): HA 4.092 4.092 4.060 0.032 RESID 74 (Y): C 178.166 178.166 178.597 -0.431 RESID 74 (Y): CA 61.458 61.458 60.866 0.592 RESID 74 (Y): CB 38.778 38.778 38.135 0.643 RESID 74 (Y): H 8.316 8.316 8.738 -0.422 RESID 75 (D): N 118.842 118.842 119.927 -1.085 RESID 75 (D): HA 4.423 4.423 4.400 0.023 RESID 75 (D): C 177.726 177.726 177.605 0.121 RESID 75 (D): CA 56.177 56.177 56.709 -0.532 RESID 75 (D): CB 40.800 40.800 40.936 -0.136 RESID 75 (D): H 8.770 8.770 7.931 0.839 RESID 76 (K): N 118.955 118.955 117.406 1.549 RESID 76 (K): HA 4.130 4.130 4.300 -0.170 RESID 76 (K): C 177.006 177.006 177.082 -0.076 RESID 76 (K): CA 57.537 57.537 56.322 1.215 RESID 76 (K): CB 33.136 33.136 33.020 0.116 RESID 76 (K): H 7.610 7.610 7.662 -0.052 N HA C CA CB H RESID 12 (V): -1.695 -0.216 1.438 0.722 -0.821 -0.223 RESID 13 (K): -1.919 -0.482 -0.003 0.871 -0.319 0.032 RESID 14 (E): 1.309 0.264 0.774 -0.104 1.519 -0.311 RESID 15 (T): -0.159 0.162 0.646 -0.424 0.225 0.348 RESID 16 (T): -0.966 -0.061 0.718 1.810 1.304 0.555 RESID 17 (Y): -2.970 0.076 -1.115 -4.942 -0.599 -0.703 RESID 18 (Y): -2.695 -0.479 -0.133 0.629 -0.936 -1.518 RESID 19 (D): -0.498 -0.049 1.449 -0.029 -0.238 -0.608 RESID 20 (V): 1.123 -0.218 -0.276 -0.035 -0.459 -0.211 RESID 21 (L): -1.250 -0.100 -1.628 -0.224 1.191 -0.849 RESID 22 (G): 0.670 ----- 1.521 0.630 ----- 0.400 RESID 23 (V): -7.769 0.225 0.075 -1.154 -0.747 -0.133 RESID 24 (K): -4.229 -0.265 -0.358 -0.206 -0.038 -0.033 RESID 25 (P): ----- -2.003 -0.589 -1.112 0.111 ----- RESID 26 (N): -0.837 -0.234 0.707 -0.501 -1.256 -0.910 RESID 27 (A): -3.043 -0.115 1.959 0.570 -0.144 -0.182 RESID 28 (T): -0.613 0.061 -0.143 0.293 0.659 0.693 RESID 29 (Q): -2.393 0.111 0.623 -0.443 -0.773 0.162 RESID 30 (E): 0.418 0.015 0.480 0.268 -0.034 -0.091 RESID 31 (E): -0.162 -0.217 1.361 0.652 0.797 -0.487 RESID 32 (L): 0.411 -0.067 -1.485 0.735 1.420 -0.052 RESID 33 (K): -0.024 -0.245 -0.217 0.129 0.440 0.367 RESID 34 (K): -1.490 -0.156 0.394 0.550 0.402 0.112 RESID 35 (A): -0.149 0.085 1.024 -0.137 0.488 -0.458 RESID 36 (Y): -2.773 -0.178 -1.161 0.005 0.715 0.549 RESID 37 (R): -1.634 -0.217 0.610 -0.198 -0.341 -0.071 RESID 38 (K): -2.778 -0.081 0.369 -0.051 0.311 -0.332 RESID 39 (L): 0.836 0.038 0.033 -0.086 0.751 -0.430 RESID 40 (A): 0.705 -0.270 -0.216 0.036 -1.087 0.667 RESID 41 (L): -1.804 0.088 -0.469 -0.308 0.715 -0.338 RESID 42 (K): -0.811 -0.102 0.258 -0.330 1.169 -0.318 RESID 43 (Y): -1.664 0.064 -0.680 0.697 2.321 -0.530 RESID 44 (H): -1.856 -0.244 0.487 1.172 -0.069 0.238 RESID 45 (P): ----- -0.166 0.075 -0.548 0.210 ----- RESID 46 (D): 3.471 -0.000 0.322 -0.236 -0.018 2.215 RESID 47 (K): -0.966 -0.041 0.041 -1.398 -0.859 0.265 RESID 48 (N): -2.387 -0.136 -0.261 -0.561 -0.640 -0.345 RESID 49 (P): ----- 0.056 -0.193 -0.330 -0.151 ----- RESID 50 (N): -1.838 0.238 -0.511 -1.131 0.806 -0.232 RESID 51 (E): 0.771 0.426 -0.922 -0.679 0.177 -0.254 RESID 52 (G): -0.744 ----- 1.346 0.819 ----- 0.370 RESID 53 (E): 0.720 -0.010 0.407 -0.054 -0.408 0.329 RESID 54 (K): 2.044 -0.095 0.066 -0.138 -0.595 0.560 RESID 55 (F): -2.220 -0.173 1.078 1.048 -0.576 0.216 RESID 56 (K): 1.030 -0.044 0.306 -0.554 0.070 0.039 RESID 57 (Q): 0.591 -0.039 0.640 0.363 0.017 0.002 RESID 58 (I): -1.965 -0.072 -0.813 -0.647 0.751 0.501 RESID 59 (S): 0.885 -0.096 -1.244 0.047 ----- -0.160 RESID 60 (Q): 1.647 -0.254 -1.453 0.101 -0.228 0.294 RESID 61 (A): -3.444 -1.381 -0.851 -0.925 0.077 -0.504 RESID 62 (Y): -4.439 -0.315 0.095 0.586 1.186 -0.796 RESID 63 (E): 2.244 -0.251 -1.368 0.286 -0.121 0.417 RESID 64 (V): -3.177 -0.339 -1.536 0.659 -0.056 -0.444 RESID 65 (L): -9.735 -0.323 -1.201 -0.837 1.620 -0.962 RESID 66 (S): -3.997 -0.037 -0.361 -0.434 0.155 0.007 RESID 67 (D): 5.014 -0.089 -0.220 -0.315 0.363 -0.481 RESID 68 (A): -3.158 -0.076 1.634 0.466 -0.106 -0.269 RESID 69 (K): -0.884 0.155 1.149 -1.024 -0.512 -0.011 RESID 70 (K): 2.259 0.011 0.925 0.588 0.414 0.239 RESID 71 (R): 3.010 -0.223 -0.913 -0.000 -0.492 0.763 RESID 72 (E): -1.286 0.015 0.102 0.099 -0.115 -0.216 RESID 73 (L): -1.894 0.056 0.342 -0.059 -0.004 -0.761 RESID 74 (Y): 3.236 0.032 -0.431 0.592 0.643 -0.422 RESID 75 (D): -1.085 0.023 0.121 -0.532 -0.136 0.839 RESID 76 (K): 1.549 -0.170 -0.076 1.215 0.116 -0.052 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 62 Average Difference: 0.894 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 68 Average Difference: 0.111 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 66 Average Difference: -0.051 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 66 Average Difference: 0.063 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.723 ppm Count: 63 Average Difference: -0.123 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 62 Average Difference: 0.057 +/- 0.556 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.667 -0.321 RESID 11 (M): C 175.801 175.801 175.594 0.207 RESID 11 (M): CA 55.614 55.614 54.114 1.500 RESID 11 (M): CB 32.925 32.925 32.590 0.335 RESID 12 (V): N 121.226 121.226 125.478 -4.252 RESID 12 (V): HA 4.026 4.026 4.136 -0.110 RESID 12 (V): C 175.701 175.701 175.459 0.242 RESID 12 (V): CA 62.188 62.188 62.236 -0.048 RESID 12 (V): CB 32.882 32.882 32.180 0.702 RESID 12 (V): H 7.988 7.988 8.526 -0.538 RESID 13 (K): N 125.255 125.255 129.111 -3.856 RESID 13 (K): HA 4.211 4.211 4.522 -0.311 RESID 13 (K): C 176.121 176.121 175.761 0.360 RESID 13 (K): CA 56.355 56.355 55.792 0.563 RESID 13 (K): CB 33.019 33.019 32.839 0.180 RESID 13 (K): H 8.281 8.281 8.574 -0.293 RESID 14 (E): N 123.004 123.004 123.617 -0.613 RESID 14 (E): HA 4.305 4.305 4.035 0.270 RESID 14 (E): C 176.107 176.107 175.305 0.802 RESID 14 (E): CA 56.343 56.343 56.466 -0.123 RESID 14 (E): CB 30.534 30.534 29.576 0.959 RESID 14 (E): H 8.424 8.424 8.635 -0.211 RESID 15 (T): N 115.895 115.895 117.284 -1.389 RESID 15 (T): HA 4.538 4.538 4.366 0.172 RESID 15 (T): C 175.233 175.233 173.781 1.452 RESID 15 (T): CA 61.981 61.981 62.044 -0.063 RESID 15 (T): CB 69.865 69.865 69.547 0.318 RESID 15 (T): H 8.335 8.335 8.221 0.114 RESID 16 (T): N 116.992 116.992 116.935 0.057 RESID 16 (T): HA 4.366 4.366 4.477 -0.111 RESID 16 (T): C 176.090 176.090 174.357 1.733 RESID 16 (T): CA 62.172 62.172 60.202 1.970 RESID 16 (T): CB 71.997 71.997 70.389 1.608 RESID 16 (T): H 8.798 8.798 7.942 0.856 RESID 17 (Y): N 117.617 117.617 122.218 -4.601 RESID 17 (Y): HA 4.329 4.329 4.337 -0.008 RESID 17 (Y): C 177.105 177.105 177.932 -0.827 RESID 17 (Y): CA 57.577 57.577 61.737 -4.160 RESID 17 (Y): CB 37.113 37.113 38.123 -1.010 RESID 17 (Y): H 8.292 8.292 9.074 -0.782 RESID 18 (Y): N 115.048 115.048 117.824 -2.776 RESID 18 (Y): HA 3.775 3.775 4.227 -0.452 RESID 18 (Y): C 177.771 177.771 177.832 -0.061 RESID 18 (Y): CA 61.430 61.430 62.052 -0.622 RESID 18 (Y): CB 36.495 36.495 37.635 -1.140 RESID 18 (Y): H 7.047 7.047 7.964 -0.917 RESID 19 (D): N 119.520 119.520 119.544 -0.024 RESID 19 (D): HA 4.406 4.406 4.396 0.010 RESID 19 (D): C 180.128 180.128 178.483 1.645 RESID 19 (D): CA 57.475 57.475 57.562 -0.087 RESID 19 (D): CB 40.659 40.659 40.862 -0.203 RESID 19 (D): H 7.685 7.685 7.697 -0.012 RESID 20 (V): N 119.772 119.772 119.681 0.091 RESID 20 (V): HA 3.608 3.608 3.696 -0.088 RESID 20 (V): C 177.026 177.026 178.103 -1.077 RESID 20 (V): CA 65.840 65.840 66.212 -0.372 RESID 20 (V): CB 31.530 31.530 31.965 -0.435 RESID 20 (V): H 8.004 8.004 8.374 -0.370 RESID 21 (L): N 115.252 115.252 117.442 -2.190 RESID 21 (L): HA 4.281 4.281 4.269 0.012 RESID 21 (L): C 175.757 175.757 176.626 -0.869 RESID 21 (L): CA 54.554 54.554 54.695 -0.141 RESID 21 (L): CB 42.869 42.869 42.234 0.635 RESID 21 (L): H 6.847 6.847 7.852 -1.005 RESID 22 (G): N 108.227 108.227 107.780 0.447 RESID 22 (G): C 175.361 175.361 174.377 0.984 RESID 22 (G): CA 46.574 46.574 45.910 0.664 RESID 22 (G): H 7.874 7.874 7.258 0.616 RESID 23 (V): N 110.675 110.675 118.909 -8.234 RESID 23 (V): HA 4.767 4.767 4.392 0.375 RESID 23 (V): C 174.674 174.674 174.456 0.218 RESID 23 (V): CA 58.349 58.349 59.935 -1.586 RESID 23 (V): CB 34.938 34.938 35.629 -0.691 RESID 23 (V): H 7.815 7.815 8.020 -0.205 RESID 24 (K): N 119.948 119.948 122.826 -2.878 RESID 24 (K): HA 4.488 4.488 4.741 -0.253 RESID 24 (K): C 175.442 175.442 175.978 -0.536 RESID 24 (K): CA 54.001 54.001 54.389 -0.388 RESID 24 (K): CB 32.197 32.197 31.951 0.246 RESID 24 (K): H 8.329 8.329 8.484 -0.155 RESID 25 (P): HA 2.421 2.421 4.421 -2.000 RESID 25 (P): C 175.635 175.635 176.340 -0.705 RESID 25 (P): CA 63.362 63.362 64.713 -1.351 RESID 25 (P): CB 31.839 31.839 31.756 0.083 RESID 26 (N): N 111.739 111.739 113.744 -2.005 RESID 26 (N): HA 4.518 4.518 4.786 -0.268 RESID 26 (N): C 175.820 175.820 174.629 1.191 RESID 26 (N): CA 51.525 51.525 51.509 0.016 RESID 26 (N): CB 36.829 36.829 37.328 -0.499 RESID 26 (N): H 7.138 7.138 8.347 -1.209 RESID 27 (A): N 122.829 122.829 124.326 -1.497 RESID 27 (A): HA 4.325 4.325 4.381 -0.056 RESID 27 (A): C 178.726 178.726 177.361 1.365 RESID 27 (A): CA 52.961 52.961 52.492 0.469 RESID 27 (A): CB 19.159 19.159 19.727 -0.568 RESID 27 (A): H 7.637 7.637 7.487 0.150 RESID 28 (T): N 113.468 113.468 113.181 0.287 RESID 28 (T): HA 4.493 4.493 4.470 0.023 RESID 28 (T): C 175.641 175.641 175.626 0.015 RESID 28 (T): CA 60.592 60.592 60.245 0.346 RESID 28 (T): CB 71.304 71.304 70.129 1.175 RESID 28 (T): H 8.829 8.829 7.858 0.971 RESID 29 (Q): N 119.445 119.445 121.922 -2.477 RESID 29 (Q): HA 4.035 4.035 3.887 0.148 RESID 29 (Q): C 179.117 179.117 178.440 0.677 RESID 29 (Q): CA 59.435 59.435 59.841 -0.406 RESID 29 (Q): CB 27.851 27.851 28.555 -0.705 RESID 29 (Q): H 9.015 9.015 8.839 0.176 RESID 30 (E): N 119.343 119.343 118.963 0.380 RESID 30 (E): HA 4.059 4.059 4.022 0.036 RESID 30 (E): C 179.097 179.097 178.646 0.451 RESID 30 (E): CA 59.847 59.847 59.631 0.216 RESID 30 (E): CB 29.356 29.356 29.383 -0.027 RESID 30 (E): H 8.549 8.549 8.649 -0.100 RESID 31 (E): N 120.562 120.562 120.639 -0.077 RESID 31 (E): HA 3.906 3.906 4.119 -0.213 RESID 31 (E): C 180.405 180.405 179.096 1.309 RESID 31 (E): CA 59.592 59.592 59.001 0.591 RESID 31 (E): CB 29.989 29.989 29.253 0.736 RESID 31 (E): H 7.768 7.768 8.160 -0.392 RESID 32 (L): N 120.518 120.518 120.332 0.186 RESID 32 (L): HA 3.963 3.963 3.994 -0.031 RESID 32 (L): C 177.873 177.873 179.068 -1.195 RESID 32 (L): CA 58.593 58.593 57.693 0.900 RESID 32 (L): CB 42.556 42.556 41.103 1.453 RESID 32 (L): H 8.475 8.475 8.642 -0.167 RESID 33 (K): N 119.091 119.091 119.683 -0.592 RESID 33 (K): HA 4.000 4.000 4.189 -0.189 RESID 33 (K): C 178.701 178.701 178.951 -0.250 RESID 33 (K): CA 60.274 60.274 59.981 0.292 RESID 33 (K): CB 32.656 32.656 32.357 0.299 RESID 33 (K): H 8.077 8.077 7.796 0.281 RESID 34 (K): N 118.527 118.527 119.190 -0.663 RESID 34 (K): HA 3.890 3.890 4.033 -0.143 RESID 34 (K): C 179.172 179.172 178.979 0.193 RESID 34 (K): CA 59.927 59.927 59.395 0.532 RESID 34 (K): CB 32.869 32.869 32.362 0.507 RESID 34 (K): H 7.986 7.986 7.976 0.010 RESID 35 (A): N 122.190 122.190 122.681 -0.491 RESID 35 (A): HA 4.116 4.116 4.059 0.057 RESID 35 (A): C 179.982 179.982 178.987 0.995 RESID 35 (A): CA 55.157 55.157 55.213 -0.056 RESID 35 (A): CB 18.773 18.773 18.373 0.400 RESID 35 (A): H 7.917 7.917 8.231 -0.314 RESID 36 (Y): N 117.701 117.701 120.504 -2.803 RESID 36 (Y): HA 3.818 3.818 4.032 -0.214 RESID 36 (Y): C 176.344 176.344 177.471 -1.127 RESID 36 (Y): CA 61.468 61.468 61.477 -0.009 RESID 36 (Y): CB 38.890 38.890 38.395 0.495 RESID 36 (Y): H 8.402 8.402 7.928 0.474 RESID 37 (R): N 117.423 117.423 119.036 -1.613 RESID 37 (R): HA 3.481 3.481 3.658 -0.177 RESID 37 (R): C 178.825 178.825 178.169 0.656 RESID 37 (R): CA 59.397 59.397 59.683 -0.286 RESID 37 (R): CB 29.710 29.710 30.069 -0.359 RESID 37 (R): H 8.264 8.264 8.356 -0.092 RESID 38 (K): N 117.247 117.247 120.052 -2.805 RESID 38 (K): HA 3.905 3.905 4.021 -0.116 RESID 38 (K): C 179.444 179.444 179.086 0.358 RESID 38 (K): CA 59.450 59.450 59.553 -0.103 RESID 38 (K): CB 32.609 32.609 32.280 0.329 RESID 38 (K): H 7.444 7.444 7.797 -0.353 RESID 39 (L): N 119.901 119.901 119.299 0.602 RESID 39 (L): HA 4.020 4.020 4.220 -0.200 RESID 39 (L): C 178.801 178.801 178.934 -0.133 RESID 39 (L): CA 57.409 57.409 57.689 -0.280 RESID 39 (L): CB 42.388 42.388 41.677 0.711 RESID 39 (L): H 7.707 7.707 8.022 -0.315 RESID 40 (A): N 122.772 122.772 121.516 1.256 RESID 40 (A): HA 3.849 3.849 3.947 -0.098 RESID 40 (A): C 179.446 179.446 179.172 0.274 RESID 40 (A): CA 55.109 55.109 54.841 0.268 RESID 40 (A): CB 17.116 17.116 18.173 -1.057 RESID 40 (A): H 8.931 8.931 8.083 0.848 RESID 41 (L): N 115.299 115.299 116.801 -1.502 RESID 41 (L): HA 3.977 3.977 3.988 -0.011 RESID 41 (L): C 178.216 178.216 178.447 -0.231 RESID 41 (L): CA 57.088 57.088 57.343 -0.255 RESID 41 (L): CB 42.162 42.162 41.942 0.220 RESID 41 (L): H 7.133 7.133 7.778 -0.645 RESID 42 (K): N 116.812 116.812 116.668 0.144 RESID 42 (K): HA 3.925 3.925 4.032 -0.107 RESID 42 (K): C 177.560 177.560 178.197 -0.637 RESID 42 (K): CA 57.885 57.885 57.638 0.247 RESID 42 (K): CB 33.427 33.427 32.785 0.642 RESID 42 (K): H 7.038 7.038 7.546 -0.508 RESID 43 (Y): N 114.022 114.022 115.478 -1.456 RESID 43 (Y): HA 4.665 4.665 4.504 0.161 RESID 43 (Y): C 173.741 173.741 174.552 -0.811 RESID 43 (Y): CA 56.928 56.928 56.985 -0.057 RESID 43 (Y): CB 39.579 39.579 38.058 1.521 RESID 43 (Y): H 7.683 7.683 8.072 -0.389 RESID 44 (H): N 120.947 120.947 122.809 -1.862 RESID 44 (H): HA 3.697 3.697 4.157 -0.460 RESID 44 (H): C 174.925 174.925 174.944 -0.019 RESID 44 (H): CA 56.229 56.229 56.081 0.148 RESID 44 (H): CB 30.852 30.852 30.583 0.269 RESID 44 (H): H 7.814 7.814 7.643 0.171 RESID 45 (P): HA 4.131 4.131 4.471 -0.340 RESID 45 (P): C 177.269 177.269 178.311 -1.042 RESID 45 (P): CA 64.723 64.723 65.370 -0.647 RESID 45 (P): CB 32.070 32.070 32.067 0.003 RESID 46 (D): N 119.127 119.127 117.462 1.665 RESID 46 (D): HA 4.375 4.375 4.461 -0.086 RESID 46 (D): C 177.284 177.284 177.526 -0.242 RESID 46 (D): CA 56.020 56.020 56.058 -0.038 RESID 46 (D): CB 40.221 40.221 41.002 -0.781 RESID 46 (D): H 10.040 10.040 8.060 1.980 RESID 47 (K): N 117.416 117.416 117.489 -0.073 RESID 47 (K): HA 4.315 4.315 4.279 0.036 RESID 47 (K): C 176.355 176.355 176.421 -0.066 RESID 47 (K): CA 55.880 55.880 56.924 -1.044 RESID 47 (K): CB 33.778 33.778 34.385 -0.607 RESID 47 (K): H 7.826 7.826 7.529 0.297 RESID 48 (N): N 116.573 116.573 118.807 -2.234 RESID 48 (N): HA 5.021 5.021 5.131 -0.110 RESID 48 (N): C 172.992 172.992 173.645 -0.653 RESID 48 (N): CA 50.467 50.467 51.003 -0.536 RESID 48 (N): CB 39.284 39.284 39.817 -0.533 RESID 48 (N): H 7.956 7.956 8.421 -0.465 RESID 49 (P): HA 4.448 4.448 4.448 0.000 RESID 49 (P): C 178.030 178.030 178.322 -0.292 RESID 49 (P): CA 64.468 64.468 65.099 -0.631 RESID 49 (P): CB 32.173 32.173 32.154 0.019 RESID 50 (N): N 115.567 115.567 116.542 -0.975 RESID 50 (N): HA 4.748 4.748 4.570 0.178 RESID 50 (N): C 176.443 176.443 177.041 -0.598 RESID 50 (N): CA 54.677 54.677 55.408 -0.731 RESID 50 (N): CB 39.014 39.014 38.157 0.857 RESID 50 (N): H 8.398 8.398 8.691 -0.293 RESID 51 (E): N 119.270 119.270 118.785 0.485 RESID 51 (E): HA 4.797 4.797 4.473 0.324 RESID 51 (E): C 176.922 176.922 178.000 -1.078 RESID 51 (E): CA 55.916 55.916 56.429 -0.513 RESID 51 (E): CB 29.200 29.200 29.269 -0.069 RESID 51 (E): H 7.485 7.485 7.753 -0.268 RESID 52 (G): N 107.541 107.541 108.343 -0.802 RESID 52 (G): C 176.755 176.755 175.795 0.960 RESID 52 (G): CA 47.914 47.914 46.924 0.990 RESID 52 (G): H 8.092 8.092 7.768 0.324 RESID 53 (E): N 121.603 121.603 120.962 0.641 RESID 53 (E): HA 4.065 4.065 4.134 -0.069 RESID 53 (E): C 179.052 179.052 178.674 0.378 RESID 53 (E): CA 59.280 59.280 59.050 0.230 RESID 53 (E): CB 28.968 28.968 29.329 -0.361 RESID 53 (E): H 8.496 8.496 7.978 0.518 RESID 54 (K): N 120.837 120.837 119.007 1.830 RESID 54 (K): HA 3.923 3.923 4.041 -0.118 RESID 54 (K): C 179.058 179.058 179.063 -0.005 RESID 54 (K): CA 58.800 58.800 58.968 -0.168 RESID 54 (K): CB 31.551 31.551 32.235 -0.684 RESID 54 (K): H 7.857 7.857 7.395 0.462 RESID 55 (F): N 118.608 118.608 120.358 -1.750 RESID 55 (F): HA 4.021 4.021 4.178 -0.157 RESID 55 (F): C 178.001 178.001 176.752 1.249 RESID 55 (F): CA 61.911 61.911 60.401 1.510 RESID 55 (F): CB 38.553 38.553 39.144 -0.591 RESID 55 (F): H 8.382 8.382 7.912 0.470 RESID 56 (K): N 120.898 120.898 119.842 1.056 RESID 56 (K): HA 3.828 3.828 3.830 -0.002 RESID 56 (K): C 178.817 178.817 178.599 0.218 RESID 56 (K): CA 59.877 59.877 60.183 -0.306 RESID 56 (K): CB 32.133 32.133 32.028 0.105 RESID 56 (K): H 8.111 8.111 7.938 0.173 RESID 57 (Q): N 118.600 118.600 117.866 0.734 RESID 57 (Q): HA 4.009 4.009 4.284 -0.275 RESID 57 (Q): C 179.333 179.333 178.750 0.583 RESID 57 (Q): CA 59.109 59.109 58.690 0.420 RESID 57 (Q): CB 28.595 28.595 28.766 -0.171 RESID 57 (Q): H 7.613 7.613 7.613 0.000 RESID 58 (I): N 118.709 118.709 120.851 -2.142 RESID 58 (I): HA 3.559 3.559 3.592 -0.033 RESID 58 (I): C 177.152 177.152 177.824 -0.672 RESID 58 (I): CA 65.068 65.068 65.678 -0.610 RESID 58 (I): CB 38.381 38.381 37.609 0.772 RESID 58 (I): H 8.011 8.011 7.466 0.545 RESID 59 (S): N 116.112 116.112 115.146 0.966 RESID 59 (S): HA 3.948 3.948 3.884 0.064 RESID 59 (S): C 175.949 175.949 176.914 -0.965 RESID 59 (S): CA 62.315 62.315 62.080 0.235 RESID 59 (S): H 8.030 8.030 8.095 -0.065 RESID 60 (Q): N 122.099 122.099 120.315 1.784 RESID 60 (Q): HA 3.801 3.801 3.838 -0.037 RESID 60 (Q): C 176.942 176.942 177.860 -0.918 RESID 60 (Q): CA 58.762 58.762 58.533 0.229 RESID 60 (Q): CB 28.498 28.498 28.495 0.003 RESID 60 (Q): H 7.933 7.933 7.546 0.387 RESID 61 (A): N 119.367 119.367 122.561 -3.194 RESID 61 (A): HA 2.636 2.636 3.356 -0.720 RESID 61 (A): C 178.507 178.507 178.718 -0.211 RESID 61 (A): CA 54.126 54.126 54.934 -0.807 RESID 61 (A): CB 18.462 18.462 18.374 0.088 RESID 61 (A): H 7.354 7.354 7.599 -0.245 RESID 62 (Y): N 115.613 115.613 119.592 -3.979 RESID 62 (Y): HA 3.633 3.633 3.847 -0.214 RESID 62 (Y): C 177.421 177.421 177.540 -0.119 RESID 62 (Y): CA 61.676 61.676 61.205 0.471 RESID 62 (Y): CB 39.162 39.162 37.910 1.252 RESID 62 (Y): H 7.994 7.994 8.356 -0.362 RESID 63 (E): N 121.396 121.396 119.672 1.724 RESID 63 (E): HA 3.347 3.347 3.688 -0.341 RESID 63 (E): C 177.687 177.687 178.666 -0.979 RESID 63 (E): CA 59.562 59.562 59.394 0.168 RESID 63 (E): CB 29.115 29.115 29.105 0.010 RESID 63 (E): H 8.151 8.151 7.960 0.191 RESID 64 (V): N 115.850 115.850 118.802 -2.952 RESID 64 (V): HA 3.377 3.377 3.840 -0.463 RESID 64 (V): C 175.925 175.925 177.800 -1.875 RESID 64 (V): CA 65.806 65.806 65.466 0.340 RESID 64 (V): CB 31.786 31.786 31.916 -0.130 RESID 64 (V): H 6.814 6.814 7.158 -0.344 RESID 65 (L): N 111.438 111.438 121.637 -10.199 RESID 65 (L): HA 3.569 3.569 3.908 -0.339 RESID 65 (L): C 177.124 177.124 178.445 -1.321 RESID 65 (L): CA 56.645 56.645 57.363 -0.718 RESID 65 (L): CB 42.589 42.589 40.723 1.866 RESID 65 (L): H 7.398 7.398 8.413 -1.015 RESID 66 (S): N 108.642 108.642 112.048 -3.406 RESID 66 (S): HA 4.028 4.028 4.083 -0.055 RESID 66 (S): C 173.286 173.286 173.784 -0.498 RESID 66 (S): CA 59.232 59.232 59.543 -0.311 RESID 66 (S): CB 63.066 63.066 62.693 0.373 RESID 66 (S): H 7.700 7.700 7.451 0.249 RESID 67 (D): N 124.276 124.276 120.409 3.867 RESID 67 (D): HA 4.668 4.668 4.655 0.013 RESID 67 (D): C 174.913 174.913 175.461 -0.548 RESID 67 (D): CA 52.487 52.487 52.986 -0.499 RESID 67 (D): CB 43.218 43.218 42.796 0.422 RESID 67 (D): H 6.879 6.879 7.274 -0.395 RESID 68 (A): N 127.326 127.326 130.125 -2.799 RESID 68 (A): HA 3.853 3.853 3.959 -0.106 RESID 68 (A): C 180.336 180.336 178.772 1.564 RESID 68 (A): CA 55.912 55.912 55.363 0.549 RESID 68 (A): CB 18.645 18.645 18.904 -0.259 RESID 68 (A): H 8.693 8.693 8.538 0.155 RESID 69 (K): N 116.929 116.929 118.498 -1.569 RESID 69 (K): HA 4.162 4.162 4.043 0.119 RESID 69 (K): C 179.515 179.515 178.701 0.814 RESID 69 (K): CA 58.562 58.562 59.370 -0.808 RESID 69 (K): CB 31.840 31.840 32.323 -0.483 RESID 69 (K): H 7.950 7.950 7.906 0.044 RESID 70 (K): N 121.286 121.286 119.198 2.088 RESID 70 (K): HA 3.960 3.960 3.954 0.006 RESID 70 (K): C 179.938 179.938 179.037 0.901 RESID 70 (K): CA 60.066 60.066 59.617 0.449 RESID 70 (K): CB 32.695 32.695 32.283 0.412 RESID 70 (K): H 8.184 8.184 8.422 -0.238 RESID 71 (R): N 122.794 122.794 119.771 3.023 RESID 71 (R): HA 3.668 3.668 4.015 -0.347 RESID 71 (R): C 177.356 177.356 178.069 -0.713 RESID 71 (R): CA 60.127 60.127 59.774 0.353 RESID 71 (R): CB 29.668 29.668 30.160 -0.492 RESID 71 (R): H 9.290 9.290 8.536 0.754 RESID 72 (E): N 118.390 118.390 119.804 -1.414 RESID 72 (E): HA 4.096 4.096 4.143 -0.047 RESID 72 (E): C 179.073 179.073 179.172 -0.099 RESID 72 (E): CA 59.456 59.456 59.269 0.187 RESID 72 (E): CB 29.615 29.615 29.505 0.111 RESID 72 (E): H 7.607 7.607 7.743 -0.136 RESID 73 (L): N 117.921 117.921 119.919 -1.998 RESID 73 (L): HA 4.032 4.032 4.000 0.032 RESID 73 (L): C 179.696 179.696 179.109 0.587 RESID 73 (L): CA 57.597 57.597 57.623 -0.026 RESID 73 (L): CB 41.815 41.815 41.719 0.096 RESID 73 (L): H 7.398 7.398 8.034 -0.636 RESID 74 (Y): N 122.662 122.662 119.992 2.670 RESID 74 (Y): HA 4.092 4.092 4.078 0.014 RESID 74 (Y): C 178.166 178.166 178.153 0.013 RESID 74 (Y): CA 61.458 61.458 61.625 -0.167 RESID 74 (Y): CB 38.778 38.778 38.443 0.335 RESID 74 (Y): H 8.316 8.316 8.316 -0.000 RESID 75 (D): N 118.842 118.842 119.382 -0.540 RESID 75 (D): HA 4.423 4.423 4.412 0.011 RESID 75 (D): C 177.726 177.726 177.319 0.407 RESID 75 (D): CA 56.177 56.177 57.004 -0.827 RESID 75 (D): CB 40.800 40.800 40.680 0.120 RESID 75 (D): H 8.770 8.770 8.405 0.365 RESID 76 (K): N 118.955 118.955 118.666 0.289 RESID 76 (K): HA 4.130 4.130 4.316 -0.186 RESID 76 (K): C 177.006 177.006 177.127 -0.121 RESID 76 (K): CA 57.537 57.537 56.503 1.034 RESID 76 (K): CB 33.136 33.136 33.517 -0.381 RESID 76 (K): H 7.610 7.610 7.585 0.025 N HA C CA CB H RESID 12 (V): -4.252 -0.110 0.242 -0.048 0.702 -0.538 RESID 13 (K): -3.856 -0.311 0.360 0.563 0.180 -0.293 RESID 14 (E): -0.613 0.270 0.802 -0.123 0.959 -0.211 RESID 15 (T): -1.389 0.172 1.452 -0.063 0.318 0.114 RESID 16 (T): 0.057 -0.111 1.733 1.970 1.608 0.856 RESID 17 (Y): -4.601 -0.008 -0.827 -4.160 -1.010 -0.782 RESID 18 (Y): -2.776 -0.452 -0.061 -0.622 -1.140 -0.917 RESID 19 (D): -0.024 0.010 1.645 -0.087 -0.203 -0.012 RESID 20 (V): 0.091 -0.088 -1.077 -0.372 -0.435 -0.370 RESID 21 (L): -2.190 0.012 -0.869 -0.141 0.635 -1.005 RESID 22 (G): 0.447 ----- 0.984 0.664 ----- 0.616 RESID 23 (V): -8.234 0.375 0.218 -1.586 -0.691 -0.205 RESID 24 (K): -2.878 -0.253 -0.536 -0.388 0.246 -0.155 RESID 25 (P): ----- -2.000 -0.705 -1.351 0.083 ----- RESID 26 (N): -2.005 -0.268 1.191 0.016 -0.499 -1.209 RESID 27 (A): -1.497 -0.056 1.365 0.469 -0.568 0.150 RESID 28 (T): 0.287 0.023 0.015 0.346 1.175 0.971 RESID 29 (Q): -2.477 0.148 0.677 -0.406 -0.705 0.176 RESID 30 (E): 0.380 0.036 0.451 0.216 -0.027 -0.100 RESID 31 (E): -0.077 -0.213 1.309 0.591 0.736 -0.392 RESID 32 (L): 0.186 -0.031 -1.195 0.900 1.453 -0.167 RESID 33 (K): -0.592 -0.189 -0.250 0.292 0.299 0.281 RESID 34 (K): -0.663 -0.143 0.193 0.532 0.507 0.010 RESID 35 (A): -0.491 0.057 0.995 -0.056 0.400 -0.314 RESID 36 (Y): -2.803 -0.214 -1.127 -0.009 0.495 0.474 RESID 37 (R): -1.613 -0.177 0.656 -0.286 -0.359 -0.092 RESID 38 (K): -2.805 -0.116 0.358 -0.103 0.329 -0.353 RESID 39 (L): 0.602 -0.200 -0.133 -0.280 0.711 -0.315 RESID 40 (A): 1.256 -0.098 0.274 0.268 -1.057 0.848 RESID 41 (L): -1.502 -0.011 -0.231 -0.255 0.220 -0.645 RESID 42 (K): 0.144 -0.107 -0.637 0.247 0.642 -0.508 RESID 43 (Y): -1.456 0.161 -0.811 -0.057 1.521 -0.389 RESID 44 (H): -1.862 -0.460 -0.019 0.148 0.269 0.171 RESID 45 (P): ----- -0.340 -1.042 -0.647 0.003 ----- RESID 46 (D): 1.665 -0.086 -0.242 -0.038 -0.781 1.980 RESID 47 (K): -0.073 0.036 -0.066 -1.044 -0.607 0.297 RESID 48 (N): -2.234 -0.110 -0.653 -0.536 -0.533 -0.465 RESID 49 (P): ----- 0.000 -0.292 -0.631 0.019 ----- RESID 50 (N): -0.975 0.178 -0.598 -0.731 0.857 -0.293 RESID 51 (E): 0.485 0.324 -1.078 -0.513 -0.069 -0.268 RESID 52 (G): -0.802 ----- 0.960 0.990 ----- 0.324 RESID 53 (E): 0.641 -0.069 0.378 0.230 -0.361 0.518 RESID 54 (K): 1.830 -0.118 -0.005 -0.168 -0.684 0.462 RESID 55 (F): -1.750 -0.157 1.249 1.510 -0.591 0.470 RESID 56 (K): 1.056 -0.002 0.218 -0.306 0.105 0.173 RESID 57 (Q): 0.734 -0.275 0.583 0.420 -0.171 0.000 RESID 58 (I): -2.142 -0.033 -0.672 -0.610 0.772 0.545 RESID 59 (S): 0.966 0.064 -0.965 0.235 ----- -0.065 RESID 60 (Q): 1.784 -0.037 -0.918 0.229 0.003 0.387 RESID 61 (A): -3.194 -0.720 -0.211 -0.807 0.088 -0.245 RESID 62 (Y): -3.979 -0.214 -0.119 0.471 1.252 -0.362 RESID 63 (E): 1.724 -0.341 -0.979 0.168 0.010 0.191 RESID 64 (V): -2.952 -0.463 -1.875 0.340 -0.130 -0.344 RESID 65 (L): -10.199 -0.339 -1.321 -0.718 1.866 -1.015 RESID 66 (S): -3.406 -0.055 -0.498 -0.311 0.373 0.249 RESID 67 (D): 3.867 0.013 -0.548 -0.499 0.422 -0.395 RESID 68 (A): -2.799 -0.106 1.564 0.549 -0.259 0.155 RESID 69 (K): -1.569 0.119 0.814 -0.808 -0.483 0.044 RESID 70 (K): 2.088 0.006 0.901 0.449 0.412 -0.238 RESID 71 (R): 3.023 -0.347 -0.713 0.353 -0.492 0.754 RESID 72 (E): -1.414 -0.047 -0.099 0.187 0.111 -0.136 RESID 73 (L): -1.998 0.032 0.587 -0.026 0.096 -0.636 RESID 74 (Y): 2.670 0.014 0.013 -0.167 0.335 -0.000 RESID 75 (D): -0.540 0.011 0.407 -0.827 0.120 0.365 RESID 76 (K): 0.289 -0.186 -0.121 1.034 -0.381 0.025 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 62 Average Difference: 1.039 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 68 Average Difference: 0.107 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 66 Average Difference: -0.020 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 66 Average Difference: 0.059 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 0.670 ppm Count: 63 Average Difference: -0.134 +/- 0.662 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 62 Average Difference: 0.029 +/- 0.535 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.573 -0.227 RESID 11 (M): C 175.801 175.801 176.324 -0.523 RESID 11 (M): CA 55.614 55.614 55.057 0.557 RESID 11 (M): CB 32.925 32.925 33.219 -0.294 RESID 12 (V): N 121.226 121.226 120.746 0.480 RESID 12 (V): HA 4.026 4.026 4.210 -0.184 RESID 12 (V): C 175.701 175.701 175.548 0.153 RESID 12 (V): CA 62.188 62.188 62.678 -0.490 RESID 12 (V): CB 32.882 32.882 31.932 0.950 RESID 12 (V): H 7.988 7.988 8.374 -0.386 RESID 13 (K): N 125.255 125.255 127.567 -2.312 RESID 13 (K): HA 4.211 4.211 4.383 -0.172 RESID 13 (K): C 176.121 176.121 176.362 -0.241 RESID 13 (K): CA 56.355 56.355 56.919 -0.563 RESID 13 (K): CB 33.019 33.019 33.493 -0.474 RESID 13 (K): H 8.281 8.281 8.897 -0.616 RESID 14 (E): N 123.004 123.004 120.386 2.618 RESID 14 (E): HA 4.305 4.305 4.445 -0.140 RESID 14 (E): C 176.107 176.107 174.849 1.258 RESID 14 (E): CA 56.343 56.343 56.684 -0.341 RESID 14 (E): CB 30.534 30.534 30.186 0.348 RESID 14 (E): H 8.424 8.424 8.088 0.336 RESID 15 (T): N 115.895 115.895 117.893 -1.998 RESID 15 (T): HA 4.538 4.538 4.728 -0.190 RESID 15 (T): C 175.233 175.233 174.146 1.087 RESID 15 (T): CA 61.981 61.981 62.296 -0.315 RESID 15 (T): CB 69.865 69.865 69.105 0.760 RESID 15 (T): H 8.335 8.335 8.275 0.060 RESID 16 (T): N 116.992 116.992 120.041 -3.049 RESID 16 (T): HA 4.366 4.366 4.492 -0.126 RESID 16 (T): C 176.090 176.090 175.220 0.870 RESID 16 (T): CA 62.172 62.172 59.310 2.862 RESID 16 (T): CB 71.997 71.997 70.335 1.662 RESID 16 (T): H 8.798 8.798 8.344 0.454 RESID 17 (Y): N 117.617 117.617 119.504 -1.887 RESID 17 (Y): HA 4.329 4.329 4.261 0.068 RESID 17 (Y): C 177.105 177.105 177.866 -0.761 RESID 17 (Y): CA 57.577 57.577 62.096 -4.519 RESID 17 (Y): CB 37.113 37.113 38.234 -1.121 RESID 17 (Y): H 8.292 8.292 9.021 -0.729 RESID 18 (Y): N 115.048 115.048 117.773 -2.725 RESID 18 (Y): HA 3.775 3.775 4.333 -0.558 RESID 18 (Y): C 177.771 177.771 177.645 0.126 RESID 18 (Y): CA 61.430 61.430 61.832 -0.402 RESID 18 (Y): CB 36.495 36.495 37.353 -0.858 RESID 18 (Y): H 7.047 7.047 8.190 -1.143 RESID 19 (D): N 119.520 119.520 119.106 0.414 RESID 19 (D): HA 4.406 4.406 4.478 -0.072 RESID 19 (D): C 180.128 180.128 178.619 1.509 RESID 19 (D): CA 57.475 57.475 57.353 0.122 RESID 19 (D): CB 40.659 40.659 40.401 0.258 RESID 19 (D): H 7.685 7.685 8.417 -0.732 RESID 20 (V): N 119.772 119.772 120.120 -0.348 RESID 20 (V): HA 3.608 3.608 3.793 -0.185 RESID 20 (V): C 177.026 177.026 177.931 -0.905 RESID 20 (V): CA 65.840 65.840 66.358 -0.518 RESID 20 (V): CB 31.530 31.530 31.991 -0.461 RESID 20 (V): H 8.004 8.004 8.410 -0.406 RESID 21 (L): N 115.252 115.252 117.963 -2.711 RESID 21 (L): HA 4.281 4.281 4.458 -0.177 RESID 21 (L): C 175.757 175.757 176.653 -0.896 RESID 21 (L): CA 54.554 54.554 54.236 0.318 RESID 21 (L): CB 42.869 42.869 42.228 0.641 RESID 21 (L): H 6.847 6.847 7.924 -1.077 RESID 22 (G): N 108.227 108.227 107.742 0.485 RESID 22 (G): C 175.361 175.361 174.295 1.066 RESID 22 (G): CA 46.574 46.574 45.669 0.905 RESID 22 (G): H 7.874 7.874 7.333 0.541 RESID 23 (V): N 110.675 110.675 118.815 -8.140 RESID 23 (V): HA 4.767 4.767 4.465 0.302 RESID 23 (V): C 174.674 174.674 174.635 0.039 RESID 23 (V): CA 58.349 58.349 59.452 -1.103 RESID 23 (V): CB 34.938 34.938 35.053 -0.115 RESID 23 (V): H 7.815 7.815 8.183 -0.368 RESID 24 (K): N 119.948 119.948 123.418 -3.470 RESID 24 (K): HA 4.488 4.488 4.731 -0.243 RESID 24 (K): C 175.442 175.442 176.041 -0.599 RESID 24 (K): CA 54.001 54.001 53.062 0.939 RESID 24 (K): CB 32.197 32.197 31.763 0.434 RESID 24 (K): H 8.329 8.329 8.285 0.044 RESID 25 (P): HA 2.421 2.421 4.449 -2.028 RESID 25 (P): C 175.635 175.635 176.338 -0.703 RESID 25 (P): CA 63.362 63.362 64.847 -1.485 RESID 25 (P): CB 31.839 31.839 31.834 0.005 RESID 26 (N): N 111.739 111.739 114.584 -2.845 RESID 26 (N): HA 4.518 4.518 4.805 -0.287 RESID 26 (N): C 175.820 175.820 174.682 1.138 RESID 26 (N): CA 51.525 51.525 52.239 -0.714 RESID 26 (N): CB 36.829 36.829 38.163 -1.334 RESID 26 (N): H 7.138 7.138 8.286 -1.148 RESID 27 (A): N 122.829 122.829 124.633 -1.804 RESID 27 (A): HA 4.325 4.325 4.414 -0.089 RESID 27 (A): C 178.726 178.726 177.042 1.684 RESID 27 (A): CA 52.961 52.961 52.331 0.630 RESID 27 (A): CB 19.159 19.159 19.401 -0.242 RESID 27 (A): H 7.637 7.637 7.615 0.022 RESID 28 (T): N 113.468 113.468 113.432 0.036 RESID 28 (T): HA 4.493 4.493 4.411 0.082 RESID 28 (T): C 175.641 175.641 175.852 -0.211 RESID 28 (T): CA 60.592 60.592 61.277 -0.685 RESID 28 (T): CB 71.304 71.304 70.661 0.643 RESID 28 (T): H 8.829 8.829 7.849 0.980 RESID 29 (Q): N 119.445 119.445 122.130 -2.685 RESID 29 (Q): HA 4.035 4.035 3.942 0.093 RESID 29 (Q): C 179.117 179.117 178.468 0.649 RESID 29 (Q): CA 59.435 59.435 59.982 -0.547 RESID 29 (Q): CB 27.851 27.851 28.585 -0.734 RESID 29 (Q): H 9.015 9.015 8.798 0.217 RESID 30 (E): N 119.343 119.343 118.860 0.483 RESID 30 (E): HA 4.059 4.059 4.073 -0.014 RESID 30 (E): C 179.097 179.097 178.649 0.448 RESID 30 (E): CA 59.847 59.847 59.534 0.313 RESID 30 (E): CB 29.356 29.356 29.265 0.092 RESID 30 (E): H 8.549 8.549 8.560 -0.011 RESID 31 (E): N 120.562 120.562 120.657 -0.095 RESID 31 (E): HA 3.906 3.906 4.116 -0.210 RESID 31 (E): C 180.405 180.405 179.147 1.258 RESID 31 (E): CA 59.592 59.592 59.072 0.520 RESID 31 (E): CB 29.989 29.989 29.259 0.730 RESID 31 (E): H 7.768 7.768 8.180 -0.412 RESID 32 (L): N 120.518 120.518 120.015 0.503 RESID 32 (L): HA 3.963 3.963 3.996 -0.033 RESID 32 (L): C 177.873 177.873 179.244 -1.371 RESID 32 (L): CA 58.593 58.593 57.938 0.655 RESID 32 (L): CB 42.556 42.556 41.211 1.345 RESID 32 (L): H 8.475 8.475 8.691 -0.216 RESID 33 (K): N 119.091 119.091 119.756 -0.665 RESID 33 (K): HA 4.000 4.000 4.174 -0.174 RESID 33 (K): C 178.701 178.701 179.420 -0.719 RESID 33 (K): CA 60.274 60.274 59.972 0.302 RESID 33 (K): CB 32.656 32.656 32.315 0.341 RESID 33 (K): H 8.077 8.077 7.822 0.255 RESID 34 (K): N 118.527 118.527 119.588 -1.061 RESID 34 (K): HA 3.890 3.890 4.039 -0.149 RESID 34 (K): C 179.172 179.172 179.077 0.095 RESID 34 (K): CA 59.927 59.927 59.415 0.512 RESID 34 (K): CB 32.869 32.869 32.313 0.556 RESID 34 (K): H 7.986 7.986 8.246 -0.260 RESID 35 (A): N 122.190 122.190 122.753 -0.563 RESID 35 (A): HA 4.116 4.116 4.062 0.054 RESID 35 (A): C 179.982 179.982 178.955 1.027 RESID 35 (A): CA 55.157 55.157 55.261 -0.104 RESID 35 (A): CB 18.773 18.773 18.357 0.416 RESID 35 (A): H 7.917 7.917 8.304 -0.387 RESID 36 (Y): N 117.701 117.701 120.046 -2.345 RESID 36 (Y): HA 3.818 3.818 4.077 -0.259 RESID 36 (Y): C 176.344 176.344 177.857 -1.513 RESID 36 (Y): CA 61.468 61.468 61.641 -0.173 RESID 36 (Y): CB 38.890 38.890 38.447 0.443 RESID 36 (Y): H 8.402 8.402 7.967 0.435 RESID 37 (R): N 117.423 117.423 118.130 -0.707 RESID 37 (R): HA 3.481 3.481 3.657 -0.176 RESID 37 (R): C 178.825 178.825 178.424 0.401 RESID 37 (R): CA 59.397 59.397 59.714 -0.317 RESID 37 (R): CB 29.710 29.710 29.987 -0.277 RESID 37 (R): H 8.264 8.264 8.563 -0.299 RESID 38 (K): N 117.247 117.247 120.949 -3.702 RESID 38 (K): HA 3.905 3.905 4.010 -0.105 RESID 38 (K): C 179.444 179.444 179.064 0.380 RESID 38 (K): CA 59.450 59.450 59.535 -0.085 RESID 38 (K): CB 32.609 32.609 32.369 0.240 RESID 38 (K): H 7.444 7.444 7.830 -0.386 RESID 39 (L): N 119.901 119.901 119.465 0.436 RESID 39 (L): HA 4.020 4.020 4.173 -0.153 RESID 39 (L): C 178.801 178.801 178.846 -0.045 RESID 39 (L): CA 57.409 57.409 57.758 -0.349 RESID 39 (L): CB 42.388 42.388 41.768 0.620 RESID 39 (L): H 7.707 7.707 8.113 -0.406 RESID 40 (A): N 122.772 122.772 121.713 1.059 RESID 40 (A): HA 3.849 3.849 4.109 -0.260 RESID 40 (A): C 179.446 179.446 179.406 0.040 RESID 40 (A): CA 55.109 55.109 55.130 -0.021 RESID 40 (A): CB 17.116 17.116 18.208 -1.092 RESID 40 (A): H 8.931 8.931 8.326 0.605 RESID 41 (L): N 115.299 115.299 116.833 -1.534 RESID 41 (L): HA 3.977 3.977 3.711 0.266 RESID 41 (L): C 178.216 178.216 178.767 -0.551 RESID 41 (L): CA 57.088 57.088 57.110 -0.022 RESID 41 (L): CB 42.162 42.162 41.702 0.460 RESID 41 (L): H 7.133 7.133 7.774 -0.641 RESID 42 (K): N 116.812 116.812 117.100 -0.288 RESID 42 (K): HA 3.925 3.925 3.932 -0.007 RESID 42 (K): C 177.560 177.560 178.978 -1.418 RESID 42 (K): CA 57.885 57.885 58.121 -0.236 RESID 42 (K): CB 33.427 33.427 32.578 0.849 RESID 42 (K): H 7.038 7.038 7.354 -0.316 RESID 43 (Y): N 114.022 114.022 114.864 -0.842 RESID 43 (Y): HA 4.665 4.665 4.598 0.067 RESID 43 (Y): C 173.741 173.741 174.195 -0.454 RESID 43 (Y): CA 56.928 56.928 56.470 0.458 RESID 43 (Y): CB 39.579 39.579 37.318 2.261 RESID 43 (Y): H 7.683 7.683 8.098 -0.415 RESID 44 (H): N 120.947 120.947 122.436 -1.489 RESID 44 (H): HA 3.697 3.697 4.156 -0.459 RESID 44 (H): C 174.925 174.925 174.951 -0.026 RESID 44 (H): CA 56.229 56.229 55.674 0.555 RESID 44 (H): CB 30.852 30.852 30.842 0.010 RESID 44 (H): H 7.814 7.814 7.335 0.479 RESID 45 (P): HA 4.131 4.131 4.275 -0.144 RESID 45 (P): C 177.269 177.269 177.027 0.242 RESID 45 (P): CA 64.723 64.723 64.988 -0.265 RESID 45 (P): CB 32.070 32.070 31.720 0.350 RESID 46 (D): N 119.127 119.127 116.069 3.058 RESID 46 (D): HA 4.375 4.375 4.346 0.029 RESID 46 (D): C 177.284 177.284 176.734 0.550 RESID 46 (D): CA 56.020 56.020 55.932 0.088 RESID 46 (D): CB 40.221 40.221 40.334 -0.113 RESID 46 (D): H 10.040 10.040 7.485 2.555 RESID 47 (K): N 117.416 117.416 119.348 -1.932 RESID 47 (K): HA 4.315 4.315 4.291 0.024 RESID 47 (K): C 176.355 176.355 176.303 0.052 RESID 47 (K): CA 55.880 55.880 57.422 -1.542 RESID 47 (K): CB 33.778 33.778 34.775 -0.997 RESID 47 (K): H 7.826 7.826 7.548 0.278 RESID 48 (N): N 116.573 116.573 118.787 -2.214 RESID 48 (N): HA 5.021 5.021 5.161 -0.140 RESID 48 (N): C 172.992 172.992 173.815 -0.823 RESID 48 (N): CA 50.467 50.467 50.573 -0.106 RESID 48 (N): CB 39.284 39.284 39.399 -0.115 RESID 48 (N): H 7.956 7.956 8.354 -0.398 RESID 49 (P): HA 4.448 4.448 4.380 0.068 RESID 49 (P): C 178.030 178.030 177.510 0.520 RESID 49 (P): CA 64.468 64.468 64.922 -0.454 RESID 49 (P): CB 32.173 32.173 32.030 0.143 RESID 50 (N): N 115.567 115.567 115.774 -0.207 RESID 50 (N): HA 4.748 4.748 4.567 0.181 RESID 50 (N): C 176.443 176.443 176.080 0.363 RESID 50 (N): CA 54.677 54.677 54.865 -0.188 RESID 50 (N): CB 39.014 39.014 37.039 1.975 RESID 50 (N): H 8.398 8.398 8.689 -0.291 RESID 51 (E): N 119.270 119.270 119.067 0.203 RESID 51 (E): HA 4.797 4.797 4.553 0.244 RESID 51 (E): C 176.922 176.922 177.666 -0.744 RESID 51 (E): CA 55.916 55.916 56.376 -0.460 RESID 51 (E): CB 29.200 29.200 29.613 -0.413 RESID 51 (E): H 7.485 7.485 7.876 -0.391 RESID 52 (G): N 107.541 107.541 108.622 -1.081 RESID 52 (G): C 176.755 176.755 175.798 0.957 RESID 52 (G): CA 47.914 47.914 47.243 0.671 RESID 52 (G): H 8.092 8.092 7.629 0.463 RESID 53 (E): N 121.603 121.603 120.986 0.617 RESID 53 (E): HA 4.065 4.065 4.094 -0.029 RESID 53 (E): C 179.052 179.052 178.743 0.309 RESID 53 (E): CA 59.280 59.280 59.276 0.004 RESID 53 (E): CB 28.968 28.968 29.222 -0.254 RESID 53 (E): H 8.496 8.496 8.428 0.068 RESID 54 (K): N 120.837 120.837 118.996 1.841 RESID 54 (K): HA 3.923 3.923 4.056 -0.133 RESID 54 (K): C 179.058 179.058 179.161 -0.103 RESID 54 (K): CA 58.800 58.800 58.895 -0.095 RESID 54 (K): CB 31.551 31.551 32.255 -0.704 RESID 54 (K): H 7.857 7.857 7.487 0.370 RESID 55 (F): N 118.608 118.608 120.646 -2.038 RESID 55 (F): HA 4.021 4.021 4.196 -0.175 RESID 55 (F): C 178.001 178.001 176.984 1.017 RESID 55 (F): CA 61.911 61.911 60.815 1.096 RESID 55 (F): CB 38.553 38.553 39.165 -0.612 RESID 55 (F): H 8.382 8.382 8.371 0.011 RESID 56 (K): N 120.898 120.898 119.881 1.017 RESID 56 (K): HA 3.828 3.828 3.841 -0.013 RESID 56 (K): C 178.817 178.817 178.514 0.303 RESID 56 (K): CA 59.877 59.877 60.033 -0.156 RESID 56 (K): CB 32.133 32.133 32.089 0.044 RESID 56 (K): H 8.111 8.111 7.977 0.134 RESID 57 (Q): N 118.600 118.600 118.261 0.339 RESID 57 (Q): HA 4.009 4.009 4.049 -0.040 RESID 57 (Q): C 179.333 179.333 178.675 0.658 RESID 57 (Q): CA 59.109 59.109 58.694 0.415 RESID 57 (Q): CB 28.595 28.595 28.681 -0.086 RESID 57 (Q): H 7.613 7.613 7.585 0.028 RESID 58 (I): N 118.709 118.709 120.556 -1.847 RESID 58 (I): HA 3.559 3.559 3.654 -0.095 RESID 58 (I): C 177.152 177.152 178.113 -0.961 RESID 58 (I): CA 65.068 65.068 65.328 -0.260 RESID 58 (I): CB 38.381 38.381 37.740 0.641 RESID 58 (I): H 8.011 8.011 7.607 0.404 RESID 59 (S): N 116.112 116.112 115.710 0.402 RESID 59 (S): HA 3.948 3.948 4.010 -0.062 RESID 59 (S): C 175.949 175.949 176.798 -0.849 RESID 59 (S): CA 62.315 62.315 62.184 0.131 RESID 59 (S): H 8.030 8.030 8.122 -0.092 RESID 60 (Q): N 122.099 122.099 121.436 0.663 RESID 60 (Q): HA 3.801 3.801 3.966 -0.165 RESID 60 (Q): C 176.942 176.942 178.229 -1.287 RESID 60 (Q): CA 58.762 58.762 58.967 -0.205 RESID 60 (Q): CB 28.498 28.498 28.885 -0.387 RESID 60 (Q): H 7.933 7.933 7.707 0.226 RESID 61 (A): N 119.367 119.367 122.571 -3.204 RESID 61 (A): HA 2.636 2.636 3.756 -1.120 RESID 61 (A): C 178.507 178.507 178.932 -0.425 RESID 61 (A): CA 54.126 54.126 55.092 -0.966 RESID 61 (A): CB 18.462 18.462 18.539 -0.077 RESID 61 (A): H 7.354 7.354 7.836 -0.482 RESID 62 (Y): N 115.613 115.613 120.666 -5.053 RESID 62 (Y): HA 3.633 3.633 3.973 -0.340 RESID 62 (Y): C 177.421 177.421 177.779 -0.358 RESID 62 (Y): CA 61.676 61.676 60.677 0.999 RESID 62 (Y): CB 39.162 39.162 37.866 1.296 RESID 62 (Y): H 7.994 7.994 8.511 -0.517 RESID 63 (E): N 121.396 121.396 119.218 2.178 RESID 63 (E): HA 3.347 3.347 3.552 -0.205 RESID 63 (E): C 177.687 177.687 178.106 -0.419 RESID 63 (E): CA 59.562 59.562 59.214 0.348 RESID 63 (E): CB 29.115 29.115 29.443 -0.328 RESID 63 (E): H 8.151 8.151 7.693 0.458 RESID 64 (V): N 115.850 115.850 117.528 -1.678 RESID 64 (V): HA 3.377 3.377 3.722 -0.345 RESID 64 (V): C 175.925 175.925 177.454 -1.529 RESID 64 (V): CA 65.806 65.806 64.891 0.915 RESID 64 (V): CB 31.786 31.786 32.063 -0.277 RESID 64 (V): H 6.814 6.814 7.200 -0.386 RESID 65 (L): N 111.438 111.438 119.167 -7.729 RESID 65 (L): HA 3.569 3.569 3.879 -0.310 RESID 65 (L): C 177.124 177.124 178.889 -1.765 RESID 65 (L): CA 56.645 56.645 57.717 -1.072 RESID 65 (L): CB 42.589 42.589 41.229 1.360 RESID 65 (L): H 7.398 7.398 8.174 -0.776 RESID 66 (S): N 108.642 108.642 111.169 -2.527 RESID 66 (S): HA 4.028 4.028 4.212 -0.184 RESID 66 (S): C 173.286 173.286 173.647 -0.361 RESID 66 (S): CA 59.232 59.232 60.233 -1.001 RESID 66 (S): CB 63.066 63.066 63.475 -0.409 RESID 66 (S): H 7.700 7.700 7.368 0.332 RESID 67 (D): N 124.276 124.276 121.498 2.778 RESID 67 (D): HA 4.668 4.668 4.687 -0.019 RESID 67 (D): C 174.913 174.913 175.563 -0.650 RESID 67 (D): CA 52.487 52.487 52.339 0.148 RESID 67 (D): CB 43.218 43.218 41.756 1.462 RESID 67 (D): H 6.879 6.879 7.129 -0.250 RESID 68 (A): N 127.326 127.326 130.244 -2.918 RESID 68 (A): HA 3.853 3.853 3.948 -0.095 RESID 68 (A): C 180.336 180.336 178.722 1.614 RESID 68 (A): CA 55.912 55.912 55.091 0.821 RESID 68 (A): CB 18.645 18.645 18.865 -0.220 RESID 68 (A): H 8.693 8.693 8.786 -0.093 RESID 69 (K): N 116.929 116.929 118.685 -1.756 RESID 69 (K): HA 4.162 4.162 4.038 0.124 RESID 69 (K): C 179.515 179.515 178.712 0.803 RESID 69 (K): CA 58.562 58.562 59.207 -0.645 RESID 69 (K): CB 31.840 31.840 32.354 -0.514 RESID 69 (K): H 7.950 7.950 7.824 0.126 RESID 70 (K): N 121.286 121.286 119.190 2.096 RESID 70 (K): HA 3.960 3.960 3.965 -0.005 RESID 70 (K): C 179.938 179.938 178.934 1.004 RESID 70 (K): CA 60.066 60.066 59.570 0.496 RESID 70 (K): CB 32.695 32.695 32.336 0.360 RESID 70 (K): H 8.184 8.184 8.659 -0.475 RESID 71 (R): N 122.794 122.794 119.901 2.893 RESID 71 (R): HA 3.668 3.668 3.918 -0.250 RESID 71 (R): C 177.356 177.356 178.048 -0.692 RESID 71 (R): CA 60.127 60.127 60.189 -0.062 RESID 71 (R): CB 29.668 29.668 30.156 -0.488 RESID 71 (R): H 9.290 9.290 8.533 0.757 RESID 72 (E): N 118.390 118.390 119.502 -1.112 RESID 72 (E): HA 4.096 4.096 4.114 -0.018 RESID 72 (E): C 179.073 179.073 179.047 0.026 RESID 72 (E): CA 59.456 59.456 59.330 0.126 RESID 72 (E): CB 29.615 29.615 29.572 0.043 RESID 72 (E): H 7.607 7.607 7.610 -0.003 RESID 73 (L): N 117.921 117.921 120.092 -2.171 RESID 73 (L): HA 4.032 4.032 3.999 0.033 RESID 73 (L): C 179.696 179.696 178.905 0.791 RESID 73 (L): CA 57.597 57.597 57.904 -0.307 RESID 73 (L): CB 41.815 41.815 41.602 0.213 RESID 73 (L): H 7.398 7.398 7.723 -0.325 RESID 74 (Y): N 122.662 122.662 120.134 2.528 RESID 74 (Y): HA 4.092 4.092 3.972 0.120 RESID 74 (Y): C 178.166 178.166 177.221 0.945 RESID 74 (Y): CA 61.458 61.458 61.586 -0.128 RESID 74 (Y): CB 38.778 38.778 38.520 0.258 RESID 74 (Y): H 8.316 8.316 8.442 -0.126 RESID 75 (D): N 118.842 118.842 117.545 1.297 RESID 75 (D): HA 4.423 4.423 4.411 0.012 RESID 75 (D): C 177.726 177.726 177.920 -0.194 RESID 75 (D): CA 56.177 56.177 56.843 -0.666 RESID 75 (D): CB 40.800 40.800 41.036 -0.236 RESID 75 (D): H 8.770 8.770 8.104 0.666 RESID 76 (K): N 118.955 118.955 119.418 -0.463 RESID 76 (K): HA 4.130 4.130 4.144 -0.014 RESID 76 (K): C 177.006 177.006 176.774 0.232 RESID 76 (K): CA 57.537 57.537 57.219 0.318 RESID 76 (K): CB 33.136 33.136 33.785 -0.649 RESID 76 (K): H 7.610 7.610 7.781 -0.171 N HA C CA CB H RESID 12 (V): 0.480 -0.184 0.153 -0.490 0.950 -0.386 RESID 13 (K): -2.312 -0.172 -0.241 -0.563 -0.474 -0.616 RESID 14 (E): 2.618 -0.140 1.258 -0.341 0.348 0.336 RESID 15 (T): -1.998 -0.190 1.087 -0.315 0.760 0.060 RESID 16 (T): -3.049 -0.126 0.870 2.862 1.662 0.454 RESID 17 (Y): -1.887 0.068 -0.761 -4.519 -1.121 -0.729 RESID 18 (Y): -2.725 -0.558 0.126 -0.402 -0.858 -1.143 RESID 19 (D): 0.414 -0.072 1.509 0.122 0.258 -0.732 RESID 20 (V): -0.348 -0.185 -0.905 -0.518 -0.461 -0.406 RESID 21 (L): -2.711 -0.177 -0.896 0.318 0.641 -1.077 RESID 22 (G): 0.485 ----- 1.066 0.905 ----- 0.541 RESID 23 (V): -8.140 0.302 0.039 -1.103 -0.115 -0.368 RESID 24 (K): -3.470 -0.243 -0.599 0.939 0.434 0.044 RESID 25 (P): ----- -2.028 -0.703 -1.485 0.005 ----- RESID 26 (N): -2.845 -0.287 1.138 -0.714 -1.334 -1.148 RESID 27 (A): -1.804 -0.089 1.684 0.630 -0.242 0.022 RESID 28 (T): 0.036 0.082 -0.211 -0.685 0.643 0.980 RESID 29 (Q): -2.685 0.093 0.649 -0.547 -0.734 0.217 RESID 30 (E): 0.483 -0.014 0.448 0.313 0.092 -0.011 RESID 31 (E): -0.095 -0.210 1.258 0.520 0.730 -0.412 RESID 32 (L): 0.503 -0.033 -1.371 0.655 1.345 -0.216 RESID 33 (K): -0.665 -0.174 -0.719 0.302 0.341 0.255 RESID 34 (K): -1.061 -0.149 0.095 0.512 0.556 -0.260 RESID 35 (A): -0.563 0.054 1.027 -0.104 0.416 -0.387 RESID 36 (Y): -2.345 -0.259 -1.513 -0.173 0.443 0.435 RESID 37 (R): -0.707 -0.176 0.401 -0.317 -0.277 -0.299 RESID 38 (K): -3.702 -0.105 0.380 -0.085 0.240 -0.386 RESID 39 (L): 0.436 -0.153 -0.045 -0.349 0.620 -0.406 RESID 40 (A): 1.059 -0.260 0.040 -0.021 -1.092 0.605 RESID 41 (L): -1.534 0.266 -0.551 -0.022 0.460 -0.641 RESID 42 (K): -0.288 -0.007 -1.418 -0.236 0.849 -0.316 RESID 43 (Y): -0.842 0.067 -0.454 0.458 2.261 -0.415 RESID 44 (H): -1.489 -0.459 -0.026 0.555 0.010 0.479 RESID 45 (P): ----- -0.144 0.242 -0.265 0.350 ----- RESID 46 (D): 3.058 0.029 0.550 0.088 -0.113 2.555 RESID 47 (K): -1.932 0.024 0.052 -1.542 -0.997 0.278 RESID 48 (N): -2.214 -0.140 -0.823 -0.106 -0.115 -0.398 RESID 49 (P): ----- 0.068 0.520 -0.454 0.143 ----- RESID 50 (N): -0.207 0.181 0.363 -0.188 1.975 -0.291 RESID 51 (E): 0.203 0.244 -0.744 -0.460 -0.413 -0.391 RESID 52 (G): -1.081 ----- 0.957 0.671 ----- 0.463 RESID 53 (E): 0.617 -0.029 0.309 0.004 -0.254 0.068 RESID 54 (K): 1.841 -0.133 -0.103 -0.095 -0.704 0.370 RESID 55 (F): -2.038 -0.175 1.017 1.096 -0.612 0.011 RESID 56 (K): 1.017 -0.013 0.303 -0.156 0.044 0.134 RESID 57 (Q): 0.339 -0.040 0.658 0.415 -0.086 0.028 RESID 58 (I): -1.847 -0.095 -0.961 -0.260 0.641 0.404 RESID 59 (S): 0.402 -0.062 -0.849 0.131 ----- -0.092 RESID 60 (Q): 0.663 -0.165 -1.287 -0.205 -0.387 0.226 RESID 61 (A): -3.204 -1.120 -0.425 -0.966 -0.077 -0.482 RESID 62 (Y): -5.053 -0.340 -0.358 0.999 1.296 -0.517 RESID 63 (E): 2.178 -0.205 -0.419 0.348 -0.328 0.458 RESID 64 (V): -1.678 -0.345 -1.529 0.915 -0.277 -0.386 RESID 65 (L): -7.729 -0.310 -1.765 -1.072 1.360 -0.776 RESID 66 (S): -2.527 -0.184 -0.361 -1.001 -0.409 0.332 RESID 67 (D): 2.778 -0.019 -0.650 0.148 1.462 -0.250 RESID 68 (A): -2.918 -0.095 1.614 0.821 -0.220 -0.093 RESID 69 (K): -1.756 0.124 0.803 -0.645 -0.514 0.126 RESID 70 (K): 2.096 -0.005 1.004 0.496 0.360 -0.475 RESID 71 (R): 2.893 -0.250 -0.692 -0.062 -0.488 0.757 RESID 72 (E): -1.112 -0.018 0.026 0.126 0.043 -0.003 RESID 73 (L): -2.171 0.033 0.791 -0.307 0.213 -0.325 RESID 74 (Y): 2.528 0.120 0.945 -0.128 0.258 -0.126 RESID 75 (D): 1.297 0.012 -0.194 -0.666 -0.236 0.666 RESID 76 (K): -0.463 -0.014 0.232 0.318 -0.649 -0.171 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 62 Average Difference: 0.916 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 68 Average Difference: 0.121 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 66 Average Difference: -0.023 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 66 Average Difference: 0.081 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 63 Average Difference: -0.132 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 62 Average Difference: 0.062 +/- 0.574 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.276 0.070 RESID 11 (M): C 175.801 175.801 176.127 -0.326 RESID 11 (M): CA 55.614 55.614 55.029 0.585 RESID 11 (M): CB 32.925 32.925 33.156 -0.231 RESID 12 (V): N 121.226 121.226 119.463 1.763 RESID 12 (V): HA 4.026 4.026 4.199 -0.173 RESID 12 (V): C 175.701 175.701 175.531 0.170 RESID 12 (V): CA 62.188 62.188 61.715 0.473 RESID 12 (V): CB 32.882 32.882 32.022 0.860 RESID 12 (V): H 7.988 7.988 8.221 -0.233 RESID 13 (K): N 125.255 125.255 127.533 -2.278 RESID 13 (K): HA 4.211 4.211 4.414 -0.203 RESID 13 (K): C 176.121 176.121 175.706 0.415 RESID 13 (K): CA 56.355 56.355 55.481 0.874 RESID 13 (K): CB 33.019 33.019 32.134 0.885 RESID 13 (K): H 8.281 8.281 8.620 -0.339 RESID 14 (E): N 123.004 123.004 122.472 0.532 RESID 14 (E): HA 4.305 4.305 4.003 0.302 RESID 14 (E): C 176.107 176.107 175.350 0.757 RESID 14 (E): CA 56.343 56.343 56.399 -0.056 RESID 14 (E): CB 30.534 30.534 29.264 1.270 RESID 14 (E): H 8.424 8.424 8.748 -0.324 RESID 15 (T): N 115.895 115.895 116.478 -0.583 RESID 15 (T): HA 4.538 4.538 4.266 0.272 RESID 15 (T): C 175.233 175.233 174.401 0.832 RESID 15 (T): CA 61.981 61.981 62.498 -0.517 RESID 15 (T): CB 69.865 69.865 69.272 0.593 RESID 15 (T): H 8.335 8.335 8.068 0.267 RESID 16 (T): N 116.992 116.992 119.908 -2.916 RESID 16 (T): HA 4.366 4.366 4.430 -0.064 RESID 16 (T): C 176.090 176.090 175.238 0.852 RESID 16 (T): CA 62.172 62.172 59.457 2.715 RESID 16 (T): CB 71.997 71.997 70.203 1.794 RESID 16 (T): H 8.798 8.798 8.179 0.619 RESID 17 (Y): N 117.617 117.617 120.669 -3.052 RESID 17 (Y): HA 4.329 4.329 4.229 0.100 RESID 17 (Y): C 177.105 177.105 177.753 -0.648 RESID 17 (Y): CA 57.577 57.577 62.061 -4.484 RESID 17 (Y): CB 37.113 37.113 38.189 -1.076 RESID 17 (Y): H 8.292 8.292 8.886 -0.594 RESID 18 (Y): N 115.048 115.048 117.895 -2.847 RESID 18 (Y): HA 3.775 3.775 4.275 -0.500 RESID 18 (Y): C 177.771 177.771 177.597 0.174 RESID 18 (Y): CA 61.430 61.430 61.626 -0.196 RESID 18 (Y): CB 36.495 36.495 37.497 -1.002 RESID 18 (Y): H 7.047 7.047 7.958 -0.911 RESID 19 (D): N 119.520 119.520 119.380 0.140 RESID 19 (D): HA 4.406 4.406 4.417 -0.011 RESID 19 (D): C 180.128 180.128 178.586 1.542 RESID 19 (D): CA 57.475 57.475 57.342 0.133 RESID 19 (D): CB 40.659 40.659 40.641 0.018 RESID 19 (D): H 7.685 7.685 8.428 -0.743 RESID 20 (V): N 119.772 119.772 119.445 0.327 RESID 20 (V): HA 3.608 3.608 3.754 -0.146 RESID 20 (V): C 177.026 177.026 177.406 -0.380 RESID 20 (V): CA 65.840 65.840 65.470 0.370 RESID 20 (V): CB 31.530 31.530 31.606 -0.076 RESID 20 (V): H 8.004 8.004 8.258 -0.254 RESID 21 (L): N 115.252 115.252 115.853 -0.601 RESID 21 (L): HA 4.281 4.281 4.296 -0.015 RESID 21 (L): C 175.757 175.757 177.327 -1.570 RESID 21 (L): CA 54.554 54.554 54.705 -0.151 RESID 21 (L): CB 42.869 42.869 41.696 1.173 RESID 21 (L): H 6.847 6.847 7.622 -0.775 RESID 22 (G): N 108.227 108.227 107.310 0.917 RESID 22 (G): C 175.361 175.361 173.887 1.474 RESID 22 (G): CA 46.574 46.574 45.786 0.788 RESID 22 (G): H 7.874 7.874 7.694 0.180 RESID 23 (V): N 110.675 110.675 118.401 -7.726 RESID 23 (V): HA 4.767 4.767 4.436 0.331 RESID 23 (V): C 174.674 174.674 174.594 0.080 RESID 23 (V): CA 58.349 58.349 59.663 -1.314 RESID 23 (V): CB 34.938 34.938 36.022 -1.084 RESID 23 (V): H 7.815 7.815 8.233 -0.418 RESID 24 (K): N 119.948 119.948 123.347 -3.399 RESID 24 (K): HA 4.488 4.488 4.655 -0.167 RESID 24 (K): C 175.442 175.442 176.010 -0.568 RESID 24 (K): CA 54.001 54.001 54.785 -0.784 RESID 24 (K): CB 32.197 32.197 31.893 0.304 RESID 24 (K): H 8.329 8.329 8.341 -0.012 RESID 25 (P): HA 2.421 2.421 4.171 -1.750 RESID 25 (P): C 175.635 175.635 176.088 -0.453 RESID 25 (P): CA 63.362 63.362 64.458 -1.096 RESID 25 (P): CB 31.839 31.839 31.791 0.048 RESID 26 (N): N 111.739 111.739 112.578 -0.839 RESID 26 (N): HA 4.518 4.518 4.697 -0.179 RESID 26 (N): C 175.820 175.820 175.124 0.696 RESID 26 (N): CA 51.525 51.525 51.717 -0.192 RESID 26 (N): CB 36.829 36.829 38.380 -1.550 RESID 26 (N): H 7.138 7.138 8.010 -0.872 RESID 27 (A): N 122.829 122.829 124.868 -2.039 RESID 27 (A): HA 4.325 4.325 4.911 -0.586 RESID 27 (A): C 178.726 178.726 177.367 1.359 RESID 27 (A): CA 52.961 52.961 52.243 0.718 RESID 27 (A): CB 19.159 19.159 20.474 -1.315 RESID 27 (A): H 7.637 7.637 7.736 -0.099 RESID 28 (T): N 113.468 113.468 114.329 -0.861 RESID 28 (T): HA 4.493 4.493 4.511 -0.018 RESID 28 (T): C 175.641 175.641 175.824 -0.183 RESID 28 (T): CA 60.592 60.592 60.342 0.250 RESID 28 (T): CB 71.304 71.304 70.797 0.507 RESID 28 (T): H 8.829 8.829 8.186 0.643 RESID 29 (Q): N 119.445 119.445 122.357 -2.912 RESID 29 (Q): HA 4.035 4.035 3.930 0.105 RESID 29 (Q): C 179.117 179.117 178.347 0.770 RESID 29 (Q): CA 59.435 59.435 60.094 -0.659 RESID 29 (Q): CB 27.851 27.851 28.224 -0.373 RESID 29 (Q): H 9.015 9.015 8.883 0.132 RESID 30 (E): N 119.343 119.343 119.275 0.068 RESID 30 (E): HA 4.059 4.059 4.128 -0.069 RESID 30 (E): C 179.097 179.097 178.712 0.385 RESID 30 (E): CA 59.847 59.847 59.300 0.547 RESID 30 (E): CB 29.356 29.356 29.075 0.281 RESID 30 (E): H 8.549 8.549 8.573 -0.024 RESID 31 (E): N 120.562 120.562 120.279 0.283 RESID 31 (E): HA 3.906 3.906 4.105 -0.199 RESID 31 (E): C 180.405 180.405 179.105 1.300 RESID 31 (E): CA 59.592 59.592 59.285 0.307 RESID 31 (E): CB 29.989 29.989 29.587 0.402 RESID 31 (E): H 7.768 7.768 8.129 -0.361 RESID 32 (L): N 120.518 120.518 120.443 0.075 RESID 32 (L): HA 3.963 3.963 3.984 -0.021 RESID 32 (L): C 177.873 177.873 179.031 -1.158 RESID 32 (L): CA 58.593 58.593 57.712 0.881 RESID 32 (L): CB 42.556 42.556 41.134 1.422 RESID 32 (L): H 8.475 8.475 8.677 -0.202 RESID 33 (K): N 119.091 119.091 119.174 -0.083 RESID 33 (K): HA 4.000 4.000 4.192 -0.192 RESID 33 (K): C 178.701 178.701 178.780 -0.079 RESID 33 (K): CA 60.274 60.274 59.851 0.423 RESID 33 (K): CB 32.656 32.656 32.389 0.267 RESID 33 (K): H 8.077 8.077 7.912 0.165 RESID 34 (K): N 118.527 118.527 119.695 -1.168 RESID 34 (K): HA 3.890 3.890 3.997 -0.107 RESID 34 (K): C 179.172 179.172 178.546 0.626 RESID 34 (K): CA 59.927 59.927 59.627 0.300 RESID 34 (K): CB 32.869 32.869 32.378 0.491 RESID 34 (K): H 7.986 7.986 8.005 -0.019 RESID 35 (A): N 122.190 122.190 121.875 0.315 RESID 35 (A): HA 4.116 4.116 4.032 0.084 RESID 35 (A): C 179.982 179.982 179.002 0.980 RESID 35 (A): CA 55.157 55.157 55.229 -0.072 RESID 35 (A): CB 18.773 18.773 18.253 0.520 RESID 35 (A): H 7.917 7.917 8.169 -0.252 RESID 36 (Y): N 117.701 117.701 120.439 -2.738 RESID 36 (Y): HA 3.818 3.818 3.993 -0.175 RESID 36 (Y): C 176.344 176.344 177.407 -1.063 RESID 36 (Y): CA 61.468 61.468 61.457 0.011 RESID 36 (Y): CB 38.890 38.890 38.225 0.665 RESID 36 (Y): H 8.402 8.402 7.882 0.520 RESID 37 (R): N 117.423 117.423 119.061 -1.638 RESID 37 (R): HA 3.481 3.481 3.685 -0.204 RESID 37 (R): C 178.825 178.825 178.167 0.658 RESID 37 (R): CA 59.397 59.397 59.701 -0.304 RESID 37 (R): CB 29.710 29.710 30.010 -0.300 RESID 37 (R): H 8.264 8.264 8.131 0.133 RESID 38 (K): N 117.247 117.247 119.967 -2.720 RESID 38 (K): HA 3.905 3.905 4.022 -0.117 RESID 38 (K): C 179.444 179.444 179.179 0.265 RESID 38 (K): CA 59.450 59.450 59.522 -0.072 RESID 38 (K): CB 32.609 32.609 32.336 0.273 RESID 38 (K): H 7.444 7.444 7.774 -0.330 RESID 39 (L): N 119.901 119.901 119.231 0.670 RESID 39 (L): HA 4.020 4.020 4.196 -0.176 RESID 39 (L): C 178.801 178.801 178.859 -0.058 RESID 39 (L): CA 57.409 57.409 57.602 -0.193 RESID 39 (L): CB 42.388 42.388 41.633 0.755 RESID 39 (L): H 7.707 7.707 8.113 -0.406 RESID 40 (A): N 122.772 122.772 122.173 0.599 RESID 40 (A): HA 3.849 3.849 4.012 -0.163 RESID 40 (A): C 179.446 179.446 179.488 -0.042 RESID 40 (A): CA 55.109 55.109 55.087 0.022 RESID 40 (A): CB 17.116 17.116 18.212 -1.096 RESID 40 (A): H 8.931 8.931 8.246 0.685 RESID 41 (L): N 115.299 115.299 117.130 -1.831 RESID 41 (L): HA 3.977 3.977 3.849 0.128 RESID 41 (L): C 178.216 178.216 178.290 -0.074 RESID 41 (L): CA 57.088 57.088 57.225 -0.137 RESID 41 (L): CB 42.162 42.162 41.669 0.493 RESID 41 (L): H 7.133 7.133 7.597 -0.464 RESID 42 (K): N 116.812 116.812 116.532 0.280 RESID 42 (K): HA 3.925 3.925 4.016 -0.091 RESID 42 (K): C 177.560 177.560 178.143 -0.583 RESID 42 (K): CA 57.885 57.885 58.002 -0.117 RESID 42 (K): CB 33.427 33.427 33.179 0.248 RESID 42 (K): H 7.038 7.038 7.462 -0.424 RESID 43 (Y): N 114.022 114.022 115.051 -1.029 RESID 43 (Y): HA 4.665 4.665 4.529 0.136 RESID 43 (Y): C 173.741 173.741 174.398 -0.657 RESID 43 (Y): CA 56.928 56.928 56.699 0.229 RESID 43 (Y): CB 39.579 39.579 38.033 1.546 RESID 43 (Y): H 7.683 7.683 8.262 -0.579 RESID 44 (H): N 120.947 120.947 123.475 -2.528 RESID 44 (H): HA 3.697 3.697 4.110 -0.413 RESID 44 (H): C 174.925 174.925 174.629 0.296 RESID 44 (H): CA 56.229 56.229 54.466 1.763 RESID 44 (H): CB 30.852 30.852 30.521 0.331 RESID 44 (H): H 7.814 7.814 7.526 0.288 RESID 45 (P): HA 4.131 4.131 4.378 -0.247 RESID 45 (P): C 177.269 177.269 177.694 -0.425 RESID 45 (P): CA 64.723 64.723 65.144 -0.421 RESID 45 (P): CB 32.070 32.070 31.892 0.178 RESID 46 (D): N 119.127 119.127 116.257 2.870 RESID 46 (D): HA 4.375 4.375 4.330 0.045 RESID 46 (D): C 177.284 177.284 177.006 0.278 RESID 46 (D): CA 56.020 56.020 55.144 0.876 RESID 46 (D): CB 40.221 40.221 40.719 -0.498 RESID 46 (D): H 10.040 10.040 7.097 2.943 RESID 47 (K): N 117.416 117.416 117.925 -0.509 RESID 47 (K): HA 4.315 4.315 4.255 0.060 RESID 47 (K): C 176.355 176.355 176.491 -0.136 RESID 47 (K): CA 55.880 55.880 57.010 -1.130 RESID 47 (K): CB 33.778 33.778 34.485 -0.707 RESID 47 (K): H 7.826 7.826 7.306 0.520 RESID 48 (N): N 116.573 116.573 118.938 -2.365 RESID 48 (N): HA 5.021 5.021 5.149 -0.128 RESID 48 (N): C 172.992 172.992 173.747 -0.755 RESID 48 (N): CA 50.467 50.467 50.362 0.105 RESID 48 (N): CB 39.284 39.284 38.813 0.471 RESID 48 (N): H 7.956 7.956 8.347 -0.391 RESID 49 (P): HA 4.448 4.448 4.488 -0.040 RESID 49 (P): C 178.030 178.030 177.877 0.153 RESID 49 (P): CA 64.468 64.468 64.924 -0.455 RESID 49 (P): CB 32.173 32.173 32.069 0.104 RESID 50 (N): N 115.567 115.567 116.630 -1.063 RESID 50 (N): HA 4.748 4.748 4.616 0.132 RESID 50 (N): C 176.443 176.443 176.312 0.131 RESID 50 (N): CA 54.677 54.677 55.191 -0.513 RESID 50 (N): CB 39.014 39.014 37.548 1.466 RESID 50 (N): H 8.398 8.398 8.640 -0.242 RESID 51 (E): N 119.270 119.270 117.783 1.487 RESID 51 (E): HA 4.797 4.797 4.631 0.166 RESID 51 (E): C 176.922 176.922 177.786 -0.864 RESID 51 (E): CA 55.916 55.916 56.066 -0.150 RESID 51 (E): CB 29.200 29.200 29.783 -0.583 RESID 51 (E): H 7.485 7.485 7.726 -0.241 RESID 52 (G): N 107.541 107.541 108.777 -1.236 RESID 52 (G): C 176.755 176.755 175.503 1.252 RESID 52 (G): CA 47.914 47.914 47.173 0.741 RESID 52 (G): H 8.092 8.092 7.679 0.413 RESID 53 (E): N 121.603 121.603 120.767 0.836 RESID 53 (E): HA 4.065 4.065 4.076 -0.011 RESID 53 (E): C 179.052 179.052 178.735 0.317 RESID 53 (E): CA 59.280 59.280 59.448 -0.168 RESID 53 (E): CB 28.968 28.968 29.322 -0.354 RESID 53 (E): H 8.496 8.496 8.548 -0.052 RESID 54 (K): N 120.837 120.837 119.063 1.774 RESID 54 (K): HA 3.923 3.923 4.290 -0.367 RESID 54 (K): C 179.058 179.058 179.117 -0.059 RESID 54 (K): CA 58.800 58.800 58.922 -0.122 RESID 54 (K): CB 31.551 31.551 32.296 -0.745 RESID 54 (K): H 7.857 7.857 7.573 0.284 RESID 55 (F): N 118.608 118.608 120.890 -2.282 RESID 55 (F): HA 4.021 4.021 4.154 -0.133 RESID 55 (F): C 178.001 178.001 177.006 0.995 RESID 55 (F): CA 61.911 61.911 60.887 1.024 RESID 55 (F): CB 38.553 38.553 38.943 -0.390 RESID 55 (F): H 8.382 8.382 8.222 0.160 RESID 56 (K): N 120.898 120.898 118.958 1.940 RESID 56 (K): HA 3.828 3.828 3.873 -0.045 RESID 56 (K): C 178.817 178.817 178.832 -0.015 RESID 56 (K): CA 59.877 59.877 60.050 -0.173 RESID 56 (K): CB 32.133 32.133 31.959 0.174 RESID 56 (K): H 8.111 8.111 7.888 0.223 RESID 57 (Q): N 118.600 118.600 118.672 -0.072 RESID 57 (Q): HA 4.009 4.009 4.021 -0.012 RESID 57 (Q): C 179.333 179.333 178.479 0.854 RESID 57 (Q): CA 59.109 59.109 58.729 0.380 RESID 57 (Q): CB 28.595 28.595 28.597 -0.002 RESID 57 (Q): H 7.613 7.613 7.604 0.009 RESID 58 (I): N 118.709 118.709 120.322 -1.613 RESID 58 (I): HA 3.559 3.559 3.590 -0.031 RESID 58 (I): C 177.152 177.152 178.104 -0.952 RESID 58 (I): CA 65.068 65.068 65.254 -0.186 RESID 58 (I): CB 38.381 38.381 37.651 0.730 RESID 58 (I): H 8.011 8.011 7.432 0.579 RESID 59 (S): N 116.112 116.112 115.758 0.354 RESID 59 (S): HA 3.948 3.948 4.005 -0.057 RESID 59 (S): C 175.949 175.949 176.813 -0.864 RESID 59 (S): CA 62.315 62.315 62.304 0.011 RESID 59 (S): H 8.030 8.030 8.211 -0.181 RESID 60 (Q): N 122.099 122.099 121.330 0.769 RESID 60 (Q): HA 3.801 3.801 3.948 -0.147 RESID 60 (Q): C 176.942 176.942 178.328 -1.386 RESID 60 (Q): CA 58.762 58.762 58.976 -0.214 RESID 60 (Q): CB 28.498 28.498 28.684 -0.186 RESID 60 (Q): H 7.933 7.933 7.794 0.139 RESID 61 (A): N 119.367 119.367 122.232 -2.865 RESID 61 (A): HA 2.636 2.636 3.913 -1.277 RESID 61 (A): C 178.507 178.507 179.323 -0.816 RESID 61 (A): CA 54.126 54.126 54.920 -0.794 RESID 61 (A): CB 18.462 18.462 18.332 0.130 RESID 61 (A): H 7.354 7.354 7.660 -0.306 RESID 62 (Y): N 115.613 115.613 119.981 -4.368 RESID 62 (Y): HA 3.633 3.633 3.914 -0.281 RESID 62 (Y): C 177.421 177.421 177.380 0.041 RESID 62 (Y): CA 61.676 61.676 61.184 0.492 RESID 62 (Y): CB 39.162 39.162 38.180 0.982 RESID 62 (Y): H 7.994 7.994 8.649 -0.655 RESID 63 (E): N 121.396 121.396 119.370 2.026 RESID 63 (E): HA 3.347 3.347 3.664 -0.317 RESID 63 (E): C 177.687 177.687 179.140 -1.453 RESID 63 (E): CA 59.562 59.562 59.438 0.124 RESID 63 (E): CB 29.115 29.115 29.329 -0.214 RESID 63 (E): H 8.151 8.151 8.016 0.135 RESID 64 (V): N 115.850 115.850 118.021 -2.171 RESID 64 (V): HA 3.377 3.377 3.679 -0.302 RESID 64 (V): C 175.925 175.925 177.351 -1.426 RESID 64 (V): CA 65.806 65.806 65.060 0.746 RESID 64 (V): CB 31.786 31.786 31.923 -0.137 RESID 64 (V): H 6.814 6.814 7.254 -0.440 RESID 65 (L): N 111.438 111.438 119.891 -8.453 RESID 65 (L): HA 3.569 3.569 3.860 -0.291 RESID 65 (L): C 177.124 177.124 179.041 -1.917 RESID 65 (L): CA 56.645 56.645 57.326 -0.681 RESID 65 (L): CB 42.589 42.589 40.772 1.817 RESID 65 (L): H 7.398 7.398 8.394 -0.996 RESID 66 (S): N 108.642 108.642 111.533 -2.891 RESID 66 (S): HA 4.028 4.028 4.112 -0.084 RESID 66 (S): C 173.286 173.286 173.992 -0.706 RESID 66 (S): CA 59.232 59.232 59.503 -0.271 RESID 66 (S): CB 63.066 63.066 63.038 0.028 RESID 66 (S): H 7.700 7.700 7.712 -0.012 RESID 67 (D): N 124.276 124.276 120.825 3.451 RESID 67 (D): HA 4.668 4.668 4.673 -0.005 RESID 67 (D): C 174.913 174.913 175.693 -0.780 RESID 67 (D): CA 52.487 52.487 52.652 -0.165 RESID 67 (D): CB 43.218 43.218 42.237 0.981 RESID 67 (D): H 6.879 6.879 7.173 -0.294 RESID 68 (A): N 127.326 127.326 130.873 -3.547 RESID 68 (A): HA 3.853 3.853 3.909 -0.056 RESID 68 (A): C 180.336 180.336 178.835 1.501 RESID 68 (A): CA 55.912 55.912 55.387 0.525 RESID 68 (A): CB 18.645 18.645 18.790 -0.145 RESID 68 (A): H 8.693 8.693 8.846 -0.153 RESID 69 (K): N 116.929 116.929 118.310 -1.381 RESID 69 (K): HA 4.162 4.162 4.040 0.122 RESID 69 (K): C 179.515 179.515 178.671 0.844 RESID 69 (K): CA 58.562 58.562 59.215 -0.653 RESID 69 (K): CB 31.840 31.840 32.307 -0.467 RESID 69 (K): H 7.950 7.950 7.759 0.191 RESID 70 (K): N 121.286 121.286 119.334 1.952 RESID 70 (K): HA 3.960 3.960 3.957 0.003 RESID 70 (K): C 179.938 179.938 178.977 0.961 RESID 70 (K): CA 60.066 60.066 59.707 0.359 RESID 70 (K): CB 32.695 32.695 32.307 0.388 RESID 70 (K): H 8.184 8.184 8.731 -0.547 RESID 71 (R): N 122.794 122.794 119.653 3.141 RESID 71 (R): HA 3.668 3.668 3.884 -0.216 RESID 71 (R): C 177.356 177.356 178.185 -0.829 RESID 71 (R): CA 60.127 60.127 60.139 -0.012 RESID 71 (R): CB 29.668 29.668 30.192 -0.524 RESID 71 (R): H 9.290 9.290 8.622 0.668 RESID 72 (E): N 118.390 118.390 119.662 -1.272 RESID 72 (E): HA 4.096 4.096 4.080 0.016 RESID 72 (E): C 179.073 179.073 178.930 0.143 RESID 72 (E): CA 59.456 59.456 59.282 0.174 RESID 72 (E): CB 29.615 29.615 29.615 0.000 RESID 72 (E): H 7.607 7.607 7.602 0.005 RESID 73 (L): N 117.921 117.921 119.749 -1.828 RESID 73 (L): HA 4.032 4.032 4.022 0.010 RESID 73 (L): C 179.696 179.696 179.034 0.662 RESID 73 (L): CA 57.597 57.597 57.848 -0.251 RESID 73 (L): CB 41.815 41.815 41.842 -0.027 RESID 73 (L): H 7.398 7.398 8.145 -0.747 RESID 74 (Y): N 122.662 122.662 118.605 4.057 RESID 74 (Y): HA 4.092 4.092 4.163 -0.071 RESID 74 (Y): C 178.166 178.166 178.046 0.120 RESID 74 (Y): CA 61.458 61.458 61.081 0.377 RESID 74 (Y): CB 38.778 38.778 38.871 -0.093 RESID 74 (Y): H 8.316 8.316 8.457 -0.141 RESID 75 (D): N 118.842 118.842 120.180 -1.338 RESID 75 (D): HA 4.423 4.423 4.448 -0.025 RESID 75 (D): C 177.726 177.726 177.567 0.159 RESID 75 (D): CA 56.177 56.177 56.862 -0.685 RESID 75 (D): CB 40.800 40.800 40.709 0.091 RESID 75 (D): H 8.770 8.770 8.038 0.732 RESID 76 (K): N 118.955 118.955 117.990 0.965 RESID 76 (K): HA 4.130 4.130 4.298 -0.168 RESID 76 (K): C 177.006 177.006 177.203 -0.197 RESID 76 (K): CA 57.537 57.537 55.818 1.719 RESID 76 (K): CB 33.136 33.136 32.255 0.881 RESID 76 (K): H 7.610 7.610 7.573 0.037 N HA C CA CB H RESID 12 (V): 1.763 -0.173 0.170 0.473 0.860 -0.233 RESID 13 (K): -2.278 -0.203 0.415 0.874 0.885 -0.339 RESID 14 (E): 0.532 0.302 0.757 -0.056 1.270 -0.324 RESID 15 (T): -0.583 0.272 0.832 -0.517 0.593 0.267 RESID 16 (T): -2.916 -0.064 0.852 2.715 1.794 0.619 RESID 17 (Y): -3.052 0.100 -0.648 -4.484 -1.076 -0.594 RESID 18 (Y): -2.847 -0.500 0.174 -0.196 -1.002 -0.911 RESID 19 (D): 0.140 -0.011 1.542 0.133 0.018 -0.743 RESID 20 (V): 0.327 -0.146 -0.380 0.370 -0.076 -0.254 RESID 21 (L): -0.601 -0.015 -1.570 -0.151 1.173 -0.775 RESID 22 (G): 0.917 ----- 1.474 0.788 ----- 0.180 RESID 23 (V): -7.726 0.331 0.080 -1.314 -1.084 -0.418 RESID 24 (K): -3.399 -0.167 -0.568 -0.784 0.304 -0.012 RESID 25 (P): ----- -1.750 -0.453 -1.096 0.048 ----- RESID 26 (N): -0.839 -0.179 0.696 -0.192 -1.550 -0.872 RESID 27 (A): -2.039 -0.586 1.359 0.718 -1.315 -0.099 RESID 28 (T): -0.861 -0.018 -0.183 0.250 0.507 0.643 RESID 29 (Q): -2.912 0.105 0.770 -0.659 -0.373 0.132 RESID 30 (E): 0.068 -0.069 0.385 0.547 0.281 -0.024 RESID 31 (E): 0.283 -0.199 1.300 0.307 0.402 -0.361 RESID 32 (L): 0.075 -0.021 -1.158 0.881 1.422 -0.202 RESID 33 (K): -0.083 -0.192 -0.079 0.423 0.267 0.165 RESID 34 (K): -1.168 -0.107 0.626 0.300 0.491 -0.019 RESID 35 (A): 0.315 0.084 0.980 -0.072 0.520 -0.252 RESID 36 (Y): -2.738 -0.175 -1.063 0.011 0.665 0.520 RESID 37 (R): -1.638 -0.204 0.658 -0.304 -0.300 0.133 RESID 38 (K): -2.720 -0.117 0.265 -0.072 0.273 -0.330 RESID 39 (L): 0.670 -0.176 -0.058 -0.193 0.755 -0.406 RESID 40 (A): 0.599 -0.163 -0.042 0.022 -1.096 0.685 RESID 41 (L): -1.831 0.128 -0.074 -0.137 0.493 -0.464 RESID 42 (K): 0.280 -0.091 -0.583 -0.117 0.248 -0.424 RESID 43 (Y): -1.029 0.136 -0.657 0.229 1.546 -0.579 RESID 44 (H): -2.528 -0.413 0.296 1.763 0.331 0.288 RESID 45 (P): ----- -0.247 -0.425 -0.421 0.178 ----- RESID 46 (D): 2.870 0.045 0.278 0.876 -0.498 2.943 RESID 47 (K): -0.509 0.060 -0.136 -1.130 -0.707 0.520 RESID 48 (N): -2.365 -0.128 -0.755 0.105 0.471 -0.391 RESID 49 (P): ----- -0.040 0.153 -0.455 0.104 ----- RESID 50 (N): -1.063 0.132 0.131 -0.513 1.466 -0.242 RESID 51 (E): 1.487 0.166 -0.864 -0.150 -0.583 -0.241 RESID 52 (G): -1.236 ----- 1.252 0.741 ----- 0.413 RESID 53 (E): 0.836 -0.011 0.317 -0.168 -0.354 -0.052 RESID 54 (K): 1.774 -0.367 -0.059 -0.122 -0.745 0.284 RESID 55 (F): -2.282 -0.133 0.995 1.024 -0.390 0.160 RESID 56 (K): 1.940 -0.045 -0.015 -0.173 0.174 0.223 RESID 57 (Q): -0.072 -0.012 0.854 0.380 -0.002 0.009 RESID 58 (I): -1.613 -0.031 -0.952 -0.186 0.730 0.579 RESID 59 (S): 0.354 -0.057 -0.864 0.011 ----- -0.181 RESID 60 (Q): 0.769 -0.147 -1.386 -0.214 -0.186 0.139 RESID 61 (A): -2.865 -1.277 -0.816 -0.794 0.130 -0.306 RESID 62 (Y): -4.368 -0.281 0.041 0.492 0.982 -0.655 RESID 63 (E): 2.026 -0.317 -1.453 0.124 -0.214 0.135 RESID 64 (V): -2.171 -0.302 -1.426 0.746 -0.137 -0.440 RESID 65 (L): -8.453 -0.291 -1.917 -0.681 1.817 -0.996 RESID 66 (S): -2.891 -0.084 -0.706 -0.271 0.028 -0.012 RESID 67 (D): 3.451 -0.005 -0.780 -0.165 0.981 -0.294 RESID 68 (A): -3.547 -0.056 1.501 0.525 -0.145 -0.153 RESID 69 (K): -1.381 0.122 0.844 -0.653 -0.467 0.191 RESID 70 (K): 1.952 0.003 0.961 0.359 0.388 -0.547 RESID 71 (R): 3.141 -0.216 -0.829 -0.012 -0.524 0.668 RESID 72 (E): -1.272 0.016 0.143 0.174 0.000 0.005 RESID 73 (L): -1.828 0.010 0.662 -0.251 -0.027 -0.747 RESID 74 (Y): 4.057 -0.071 0.120 0.377 -0.093 -0.141 RESID 75 (D): -1.338 -0.025 0.159 -0.685 0.091 0.732 RESID 76 (K): 0.965 -0.168 -0.197 1.719 0.881 0.037 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 62 Average Difference: 0.830 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 68 Average Difference: 0.106 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 66 Average Difference: -0.009 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 66 Average Difference: -0.025 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 63 Average Difference: -0.165 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 62 Average Difference: 0.054 +/- 0.574 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.682 -0.336 RESID 11 (M): C 175.801 175.801 175.652 0.149 RESID 11 (M): CA 55.614 55.614 55.008 0.606 RESID 11 (M): CB 32.925 32.925 33.020 -0.095 RESID 12 (V): N 121.226 121.226 125.873 -4.647 RESID 12 (V): HA 4.026 4.026 4.242 -0.216 RESID 12 (V): C 175.701 175.701 175.909 -0.208 RESID 12 (V): CA 62.188 62.188 62.224 -0.036 RESID 12 (V): CB 32.882 32.882 32.046 0.836 RESID 12 (V): H 7.988 7.988 8.659 -0.671 RESID 13 (K): N 125.255 125.255 128.263 -3.008 RESID 13 (K): HA 4.211 4.211 4.496 -0.285 RESID 13 (K): C 176.121 176.121 175.309 0.812 RESID 13 (K): CA 56.355 56.355 55.743 0.612 RESID 13 (K): CB 33.019 33.019 32.632 0.387 RESID 13 (K): H 8.281 8.281 8.619 -0.338 RESID 14 (E): N 123.004 123.004 121.777 1.227 RESID 14 (E): HA 4.305 4.305 4.068 0.237 RESID 14 (E): C 176.107 176.107 175.186 0.921 RESID 14 (E): CA 56.343 56.343 56.365 -0.022 RESID 14 (E): CB 30.534 30.534 29.687 0.847 RESID 14 (E): H 8.424 8.424 8.547 -0.123 RESID 15 (T): N 115.895 115.895 116.658 -0.763 RESID 15 (T): HA 4.538 4.538 4.629 -0.091 RESID 15 (T): C 175.233 175.233 174.541 0.692 RESID 15 (T): CA 61.981 61.981 62.487 -0.506 RESID 15 (T): CB 69.865 69.865 69.317 0.548 RESID 15 (T): H 8.335 8.335 8.290 0.045 RESID 16 (T): N 116.992 116.992 119.764 -2.772 RESID 16 (T): HA 4.366 4.366 4.412 -0.046 RESID 16 (T): C 176.090 176.090 175.569 0.521 RESID 16 (T): CA 62.172 62.172 59.533 2.639 RESID 16 (T): CB 71.997 71.997 70.756 1.241 RESID 16 (T): H 8.798 8.798 8.311 0.487 RESID 17 (Y): N 117.617 117.617 120.181 -2.564 RESID 17 (Y): HA 4.329 4.329 4.192 0.137 RESID 17 (Y): C 177.105 177.105 178.057 -0.952 RESID 17 (Y): CA 57.577 57.577 62.215 -4.638 RESID 17 (Y): CB 37.113 37.113 38.019 -0.906 RESID 17 (Y): H 8.292 8.292 9.009 -0.717 RESID 18 (Y): N 115.048 115.048 117.588 -2.540 RESID 18 (Y): HA 3.775 3.775 4.293 -0.518 RESID 18 (Y): C 177.771 177.771 177.727 0.044 RESID 18 (Y): CA 61.430 61.430 61.549 -0.119 RESID 18 (Y): CB 36.495 36.495 37.233 -0.738 RESID 18 (Y): H 7.047 7.047 8.011 -0.964 RESID 19 (D): N 119.520 119.520 119.272 0.248 RESID 19 (D): HA 4.406 4.406 4.463 -0.057 RESID 19 (D): C 180.128 180.128 178.624 1.504 RESID 19 (D): CA 57.475 57.475 57.175 0.300 RESID 19 (D): CB 40.659 40.659 40.209 0.450 RESID 19 (D): H 7.685 7.685 8.473 -0.788 RESID 20 (V): N 119.772 119.772 119.459 0.313 RESID 20 (V): HA 3.608 3.608 3.710 -0.102 RESID 20 (V): C 177.026 177.026 177.209 -0.183 RESID 20 (V): CA 65.840 65.840 66.004 -0.164 RESID 20 (V): CB 31.530 31.530 31.951 -0.421 RESID 20 (V): H 8.004 8.004 8.225 -0.221 RESID 21 (L): N 115.252 115.252 116.787 -1.535 RESID 21 (L): HA 4.281 4.281 4.290 -0.009 RESID 21 (L): C 175.757 175.757 176.831 -1.074 RESID 21 (L): CA 54.554 54.554 54.379 0.175 RESID 21 (L): CB 42.869 42.869 42.235 0.634 RESID 21 (L): H 6.847 6.847 7.562 -0.715 RESID 22 (G): N 108.227 108.227 107.120 1.107 RESID 22 (G): C 175.361 175.361 174.320 1.041 RESID 22 (G): CA 46.574 46.574 45.508 1.066 RESID 22 (G): H 7.874 7.874 7.465 0.409 RESID 23 (V): N 110.675 110.675 118.789 -8.114 RESID 23 (V): HA 4.767 4.767 4.432 0.335 RESID 23 (V): C 174.674 174.674 174.558 0.116 RESID 23 (V): CA 58.349 58.349 60.158 -1.809 RESID 23 (V): CB 34.938 34.938 35.226 -0.288 RESID 23 (V): H 7.815 7.815 8.357 -0.542 RESID 24 (K): N 119.948 119.948 124.443 -4.495 RESID 24 (K): HA 4.488 4.488 4.694 -0.206 RESID 24 (K): C 175.442 175.442 176.071 -0.629 RESID 24 (K): CA 54.001 54.001 54.353 -0.352 RESID 24 (K): CB 32.197 32.197 32.261 -0.064 RESID 24 (K): H 8.329 8.329 8.361 -0.032 RESID 25 (P): HA 2.421 2.421 4.137 -1.716 RESID 25 (P): C 175.635 175.635 176.080 -0.445 RESID 25 (P): CA 63.362 63.362 64.555 -1.193 RESID 25 (P): CB 31.839 31.839 31.597 0.242 RESID 26 (N): N 111.739 111.739 113.865 -2.126 RESID 26 (N): HA 4.518 4.518 4.778 -0.260 RESID 26 (N): C 175.820 175.820 174.645 1.175 RESID 26 (N): CA 51.525 51.525 51.726 -0.201 RESID 26 (N): CB 36.829 36.829 37.448 -0.619 RESID 26 (N): H 7.138 7.138 8.299 -1.161 RESID 27 (A): N 122.829 122.829 125.084 -2.255 RESID 27 (A): HA 4.325 4.325 4.418 -0.093 RESID 27 (A): C 178.726 178.726 176.691 2.035 RESID 27 (A): CA 52.961 52.961 52.005 0.956 RESID 27 (A): CB 19.159 19.159 19.700 -0.541 RESID 27 (A): H 7.637 7.637 7.721 -0.084 RESID 28 (T): N 113.468 113.468 113.440 0.028 RESID 28 (T): HA 4.493 4.493 4.417 0.076 RESID 28 (T): C 175.641 175.641 175.765 -0.124 RESID 28 (T): CA 60.592 60.592 61.074 -0.482 RESID 28 (T): CB 71.304 71.304 70.825 0.479 RESID 28 (T): H 8.829 8.829 7.985 0.844 RESID 29 (Q): N 119.445 119.445 122.063 -2.618 RESID 29 (Q): HA 4.035 4.035 3.973 0.062 RESID 29 (Q): C 179.117 179.117 178.487 0.630 RESID 29 (Q): CA 59.435 59.435 59.987 -0.552 RESID 29 (Q): CB 27.851 27.851 28.260 -0.409 RESID 29 (Q): H 9.015 9.015 8.798 0.217 RESID 30 (E): N 119.343 119.343 118.163 1.180 RESID 30 (E): HA 4.059 4.059 4.069 -0.010 RESID 30 (E): C 179.097 179.097 178.712 0.385 RESID 30 (E): CA 59.847 59.847 59.572 0.275 RESID 30 (E): CB 29.356 29.356 29.186 0.170 RESID 30 (E): H 8.549 8.549 8.606 -0.057 RESID 31 (E): N 120.562 120.562 120.818 -0.256 RESID 31 (E): HA 3.906 3.906 4.127 -0.221 RESID 31 (E): C 180.405 180.405 179.059 1.346 RESID 31 (E): CA 59.592 59.592 59.005 0.587 RESID 31 (E): CB 29.989 29.989 29.236 0.753 RESID 31 (E): H 7.768 7.768 8.261 -0.493 RESID 32 (L): N 120.518 120.518 120.425 0.093 RESID 32 (L): HA 3.963 3.963 4.003 -0.040 RESID 32 (L): C 177.873 177.873 178.983 -1.110 RESID 32 (L): CA 58.593 58.593 57.891 0.702 RESID 32 (L): CB 42.556 42.556 41.258 1.298 RESID 32 (L): H 8.475 8.475 8.623 -0.148 RESID 33 (K): N 119.091 119.091 119.640 -0.549 RESID 33 (K): HA 4.000 4.000 4.106 -0.106 RESID 33 (K): C 178.701 178.701 178.986 -0.285 RESID 33 (K): CA 60.274 60.274 59.904 0.370 RESID 33 (K): CB 32.656 32.656 32.346 0.310 RESID 33 (K): H 8.077 8.077 7.831 0.246 RESID 34 (K): N 118.527 118.527 119.267 -0.740 RESID 34 (K): HA 3.890 3.890 4.031 -0.141 RESID 34 (K): C 179.172 179.172 178.933 0.239 RESID 34 (K): CA 59.927 59.927 59.365 0.562 RESID 34 (K): CB 32.869 32.869 32.383 0.486 RESID 34 (K): H 7.986 7.986 8.141 -0.155 RESID 35 (A): N 122.190 122.190 122.864 -0.674 RESID 35 (A): HA 4.116 4.116 4.058 0.058 RESID 35 (A): C 179.982 179.982 179.005 0.977 RESID 35 (A): CA 55.157 55.157 55.310 -0.153 RESID 35 (A): CB 18.773 18.773 18.337 0.436 RESID 35 (A): H 7.917 7.917 8.458 -0.541 RESID 36 (Y): N 117.701 117.701 120.378 -2.677 RESID 36 (Y): HA 3.818 3.818 4.044 -0.226 RESID 36 (Y): C 176.344 176.344 177.486 -1.142 RESID 36 (Y): CA 61.468 61.468 61.353 0.115 RESID 36 (Y): CB 38.890 38.890 38.391 0.499 RESID 36 (Y): H 8.402 8.402 7.824 0.578 RESID 37 (R): N 117.423 117.423 119.233 -1.810 RESID 37 (R): HA 3.481 3.481 3.722 -0.241 RESID 37 (R): C 178.825 178.825 178.272 0.553 RESID 37 (R): CA 59.397 59.397 59.829 -0.432 RESID 37 (R): CB 29.710 29.710 30.053 -0.343 RESID 37 (R): H 8.264 8.264 8.333 -0.069 RESID 38 (K): N 117.247 117.247 119.716 -2.469 RESID 38 (K): HA 3.905 3.905 4.051 -0.145 RESID 38 (K): C 179.444 179.444 179.182 0.262 RESID 38 (K): CA 59.450 59.450 59.482 -0.032 RESID 38 (K): CB 32.609 32.609 32.394 0.215 RESID 38 (K): H 7.444 7.444 7.948 -0.504 RESID 39 (L): N 119.901 119.901 119.367 0.534 RESID 39 (L): HA 4.020 4.020 4.210 -0.190 RESID 39 (L): C 178.801 178.801 178.861 -0.060 RESID 39 (L): CA 57.409 57.409 57.660 -0.251 RESID 39 (L): CB 42.388 42.388 41.663 0.725 RESID 39 (L): H 7.707 7.707 8.081 -0.374 RESID 40 (A): N 122.772 122.772 121.879 0.893 RESID 40 (A): HA 3.849 3.849 3.992 -0.143 RESID 40 (A): C 179.446 179.446 179.364 0.082 RESID 40 (A): CA 55.109 55.109 55.022 0.087 RESID 40 (A): CB 17.116 17.116 17.994 -0.878 RESID 40 (A): H 8.931 8.931 8.178 0.753 RESID 41 (L): N 115.299 115.299 116.888 -1.589 RESID 41 (L): HA 3.977 3.977 3.956 0.021 RESID 41 (L): C 178.216 178.216 179.710 -1.494 RESID 41 (L): CA 57.088 57.088 57.250 -0.162 RESID 41 (L): CB 42.162 42.162 41.661 0.501 RESID 41 (L): H 7.133 7.133 7.515 -0.382 RESID 42 (K): N 116.812 116.812 118.691 -1.879 RESID 42 (K): HA 3.925 3.925 4.004 -0.079 RESID 42 (K): C 177.560 177.560 177.881 -0.321 RESID 42 (K): CA 57.885 57.885 58.304 -0.419 RESID 42 (K): CB 33.427 33.427 32.454 0.973 RESID 42 (K): H 7.038 7.038 7.438 -0.400 RESID 43 (Y): N 114.022 114.022 115.674 -1.652 RESID 43 (Y): HA 4.665 4.665 4.594 0.071 RESID 43 (Y): C 173.741 173.741 174.003 -0.262 RESID 43 (Y): CA 56.928 56.928 56.125 0.803 RESID 43 (Y): CB 39.579 39.579 37.322 2.257 RESID 43 (Y): H 7.683 7.683 8.156 -0.473 RESID 44 (H): N 120.947 120.947 123.240 -2.293 RESID 44 (H): HA 3.697 3.697 4.398 -0.701 RESID 44 (H): C 174.925 174.925 174.686 0.239 RESID 44 (H): CA 56.229 56.229 56.237 -0.008 RESID 44 (H): CB 30.852 30.852 30.893 -0.041 RESID 44 (H): H 7.814 7.814 7.691 0.123 RESID 45 (P): HA 4.131 4.131 4.452 -0.321 RESID 45 (P): C 177.269 177.269 177.849 -0.580 RESID 45 (P): CA 64.723 64.723 64.970 -0.247 RESID 45 (P): CB 32.070 32.070 31.901 0.170 RESID 46 (D): N 119.127 119.127 117.905 1.222 RESID 46 (D): HA 4.375 4.375 4.573 -0.198 RESID 46 (D): C 177.284 177.284 177.690 -0.406 RESID 46 (D): CA 56.020 56.020 55.884 0.136 RESID 46 (D): CB 40.221 40.221 41.334 -1.113 RESID 46 (D): H 10.040 10.040 7.940 2.100 RESID 47 (K): N 117.416 117.416 117.703 -0.287 RESID 47 (K): HA 4.315 4.315 4.330 -0.015 RESID 47 (K): C 176.355 176.355 176.380 -0.025 RESID 47 (K): CA 55.880 55.880 56.969 -1.089 RESID 47 (K): CB 33.778 33.778 33.938 -0.160 RESID 47 (K): H 7.826 7.826 7.799 0.027 RESID 48 (N): N 116.573 116.573 118.067 -1.494 RESID 48 (N): HA 5.021 5.021 5.115 -0.094 RESID 48 (N): C 172.992 172.992 173.723 -0.731 RESID 48 (N): CA 50.467 50.467 50.884 -0.417 RESID 48 (N): CB 39.284 39.284 39.338 -0.054 RESID 48 (N): H 7.956 7.956 8.224 -0.268 RESID 49 (P): HA 4.448 4.448 4.457 -0.009 RESID 49 (P): C 178.030 178.030 178.090 -0.060 RESID 49 (P): CA 64.468 64.468 64.781 -0.313 RESID 49 (P): CB 32.173 32.173 31.986 0.187 RESID 50 (N): N 115.567 115.567 116.624 -1.057 RESID 50 (N): HA 4.748 4.748 4.574 0.174 RESID 50 (N): C 176.443 176.443 176.145 0.298 RESID 50 (N): CA 54.677 54.677 55.267 -0.590 RESID 50 (N): CB 39.014 39.014 38.170 0.844 RESID 50 (N): H 8.398 8.398 8.630 -0.232 RESID 51 (E): N 119.270 119.270 119.019 0.251 RESID 51 (E): HA 4.797 4.797 4.507 0.290 RESID 51 (E): C 176.922 176.922 177.812 -0.890 RESID 51 (E): CA 55.916 55.916 56.182 -0.266 RESID 51 (E): CB 29.200 29.200 29.411 -0.211 RESID 51 (E): H 7.485 7.485 7.663 -0.178 RESID 52 (G): N 107.541 107.541 108.713 -1.172 RESID 52 (G): C 176.755 176.755 175.934 0.821 RESID 52 (G): CA 47.914 47.914 47.065 0.849 RESID 52 (G): H 8.092 8.092 7.736 0.356 RESID 53 (E): N 121.603 121.603 120.512 1.091 RESID 53 (E): HA 4.065 4.065 4.110 -0.045 RESID 53 (E): C 179.052 179.052 179.031 0.021 RESID 53 (E): CA 59.280 59.280 59.350 -0.070 RESID 53 (E): CB 28.968 28.968 29.182 -0.214 RESID 53 (E): H 8.496 8.496 8.126 0.370 RESID 54 (K): N 120.837 120.837 119.618 1.219 RESID 54 (K): HA 3.923 3.923 4.045 -0.122 RESID 54 (K): C 179.058 179.058 178.997 0.061 RESID 54 (K): CA 58.800 58.800 58.890 -0.090 RESID 54 (K): CB 31.551 31.551 32.196 -0.644 RESID 54 (K): H 7.857 7.857 7.395 0.462 RESID 55 (F): N 118.608 118.608 120.229 -1.621 RESID 55 (F): HA 4.021 4.021 4.155 -0.134 RESID 55 (F): C 178.001 178.001 176.984 1.017 RESID 55 (F): CA 61.911 61.911 60.506 1.405 RESID 55 (F): CB 38.553 38.553 39.153 -0.600 RESID 55 (F): H 8.382 8.382 8.218 0.164 RESID 56 (K): N 120.898 120.898 120.271 0.627 RESID 56 (K): HA 3.828 3.828 3.839 -0.011 RESID 56 (K): C 178.817 178.817 178.426 0.391 RESID 56 (K): CA 59.877 59.877 60.115 -0.238 RESID 56 (K): CB 32.133 32.133 32.030 0.103 RESID 56 (K): H 8.111 8.111 7.892 0.219 RESID 57 (Q): N 118.600 118.600 118.085 0.515 RESID 57 (Q): HA 4.009 4.009 4.160 -0.151 RESID 57 (Q): C 179.333 179.333 178.680 0.653 RESID 57 (Q): CA 59.109 59.109 58.660 0.449 RESID 57 (Q): CB 28.595 28.595 28.681 -0.086 RESID 57 (Q): H 7.613 7.613 7.585 0.028 RESID 58 (I): N 118.709 118.709 120.586 -1.877 RESID 58 (I): HA 3.559 3.559 3.555 0.004 RESID 58 (I): C 177.152 177.152 178.046 -0.894 RESID 58 (I): CA 65.068 65.068 65.284 -0.216 RESID 58 (I): CB 38.381 38.381 37.588 0.793 RESID 58 (I): H 8.011 8.011 7.445 0.566 RESID 59 (S): N 116.112 116.112 115.686 0.426 RESID 59 (S): HA 3.948 3.948 3.932 0.016 RESID 59 (S): C 175.949 175.949 176.784 -0.835 RESID 59 (S): CA 62.315 62.315 62.278 0.037 RESID 59 (S): H 8.030 8.030 8.233 -0.203 RESID 60 (Q): N 122.099 122.099 121.136 0.963 RESID 60 (Q): HA 3.801 3.801 3.978 -0.177 RESID 60 (Q): C 176.942 176.942 178.236 -1.294 RESID 60 (Q): CA 58.762 58.762 58.897 -0.135 RESID 60 (Q): CB 28.498 28.498 28.730 -0.232 RESID 60 (Q): H 7.933 7.933 7.654 0.279 RESID 61 (A): N 119.367 119.367 122.504 -3.137 RESID 61 (A): HA 2.636 2.636 4.008 -1.372 RESID 61 (A): C 178.507 178.507 179.285 -0.778 RESID 61 (A): CA 54.126 54.126 55.032 -0.906 RESID 61 (A): CB 18.462 18.462 18.270 0.192 RESID 61 (A): H 7.354 7.354 7.907 -0.553 RESID 62 (Y): N 115.613 115.613 119.880 -4.267 RESID 62 (Y): HA 3.633 3.633 3.903 -0.270 RESID 62 (Y): C 177.421 177.421 177.488 -0.067 RESID 62 (Y): CA 61.676 61.676 61.099 0.577 RESID 62 (Y): CB 39.162 39.162 38.001 1.161 RESID 62 (Y): H 7.994 7.994 8.584 -0.590 RESID 63 (E): N 121.396 121.396 120.273 1.123 RESID 63 (E): HA 3.347 3.347 3.696 -0.349 RESID 63 (E): C 177.687 177.687 178.860 -1.173 RESID 63 (E): CA 59.562 59.562 58.948 0.614 RESID 63 (E): CB 29.115 29.115 28.969 0.146 RESID 63 (E): H 8.151 8.151 8.066 0.085 RESID 64 (V): N 115.850 115.850 118.204 -2.354 RESID 64 (V): HA 3.377 3.377 3.735 -0.358 RESID 64 (V): C 175.925 175.925 177.298 -1.373 RESID 64 (V): CA 65.806 65.806 64.925 0.881 RESID 64 (V): CB 31.786 31.786 31.969 -0.183 RESID 64 (V): H 6.814 6.814 7.252 -0.438 RESID 65 (L): N 111.438 111.438 119.181 -7.743 RESID 65 (L): HA 3.569 3.569 3.843 -0.274 RESID 65 (L): C 177.124 177.124 178.494 -1.370 RESID 65 (L): CA 56.645 56.645 57.454 -0.809 RESID 65 (L): CB 42.589 42.589 41.114 1.475 RESID 65 (L): H 7.398 7.398 8.317 -0.919 RESID 66 (S): N 108.642 108.642 109.433 -0.791 RESID 66 (S): HA 4.028 4.028 4.107 -0.079 RESID 66 (S): C 173.286 173.286 174.024 -0.738 RESID 66 (S): CA 59.232 59.232 59.944 -0.712 RESID 66 (S): CB 63.066 63.066 62.944 0.122 RESID 66 (S): H 7.700 7.700 7.646 0.054 RESID 67 (D): N 124.276 124.276 122.456 1.820 RESID 67 (D): HA 4.668 4.668 4.713 -0.045 RESID 67 (D): C 174.913 174.913 175.573 -0.660 RESID 67 (D): CA 52.487 52.487 52.951 -0.464 RESID 67 (D): CB 43.218 43.218 42.106 1.112 RESID 67 (D): H 6.879 6.879 7.176 -0.297 RESID 68 (A): N 127.326 127.326 130.182 -2.856 RESID 68 (A): HA 3.853 3.853 3.893 -0.040 RESID 68 (A): C 180.336 180.336 178.524 1.812 RESID 68 (A): CA 55.912 55.912 55.311 0.601 RESID 68 (A): CB 18.645 18.645 18.759 -0.114 RESID 68 (A): H 8.693 8.693 8.622 0.071 RESID 69 (K): N 116.929 116.929 118.786 -1.857 RESID 69 (K): HA 4.162 4.162 4.026 0.136 RESID 69 (K): C 179.515 179.515 178.635 0.880 RESID 69 (K): CA 58.562 58.562 59.290 -0.728 RESID 69 (K): CB 31.840 31.840 32.335 -0.495 RESID 69 (K): H 7.950 7.950 7.851 0.099 RESID 70 (K): N 121.286 121.286 118.965 2.321 RESID 70 (K): HA 3.960 3.960 3.950 0.010 RESID 70 (K): C 179.938 179.938 178.987 0.951 RESID 70 (K): CA 60.066 60.066 59.562 0.504 RESID 70 (K): CB 32.695 32.695 32.263 0.432 RESID 70 (K): H 8.184 8.184 8.066 0.118 RESID 71 (R): N 122.794 122.794 119.732 3.062 RESID 71 (R): HA 3.668 3.668 3.923 -0.255 RESID 71 (R): C 177.356 177.356 178.176 -0.820 RESID 71 (R): CA 60.127 60.127 59.697 0.430 RESID 71 (R): CB 29.668 29.668 30.119 -0.451 RESID 71 (R): H 9.290 9.290 8.375 0.915 RESID 72 (E): N 118.390 118.390 119.552 -1.162 RESID 72 (E): HA 4.096 4.096 4.162 -0.066 RESID 72 (E): C 179.073 179.073 179.135 -0.062 RESID 72 (E): CA 59.456 59.456 59.172 0.284 RESID 72 (E): CB 29.615 29.615 29.613 0.003 RESID 72 (E): H 7.607 7.607 7.697 -0.090 RESID 73 (L): N 117.921 117.921 120.320 -2.399 RESID 73 (L): HA 4.032 4.032 3.963 0.069 RESID 73 (L): C 179.696 179.696 178.810 0.886 RESID 73 (L): CA 57.597 57.597 58.045 -0.448 RESID 73 (L): CB 41.815 41.815 41.565 0.250 RESID 73 (L): H 7.398 7.398 8.294 -0.896 RESID 74 (Y): N 122.662 122.662 119.838 2.824 RESID 74 (Y): HA 4.092 4.092 3.941 0.151 RESID 74 (Y): C 178.166 178.166 177.393 0.773 RESID 74 (Y): CA 61.458 61.458 61.582 -0.124 RESID 74 (Y): CB 38.778 38.778 38.448 0.330 RESID 74 (Y): H 8.316 8.316 8.476 -0.160 RESID 75 (D): N 118.842 118.842 117.959 0.883 RESID 75 (D): HA 4.423 4.423 4.476 -0.053 RESID 75 (D): C 177.726 177.726 178.049 -0.323 RESID 75 (D): CA 56.177 56.177 56.742 -0.565 RESID 75 (D): CB 40.800 40.800 40.970 -0.170 RESID 75 (D): H 8.770 8.770 7.978 0.792 RESID 76 (K): N 118.955 118.955 117.787 1.168 RESID 76 (K): HA 4.130 4.130 4.231 -0.101 RESID 76 (K): C 177.006 177.006 177.066 -0.060 RESID 76 (K): CA 57.537 57.537 56.587 0.950 RESID 76 (K): CB 33.136 33.136 33.569 -0.433 RESID 76 (K): H 7.610 7.610 7.939 -0.329 N HA C CA CB H RESID 12 (V): -4.647 -0.216 -0.208 -0.036 0.836 -0.671 RESID 13 (K): -3.008 -0.285 0.812 0.612 0.387 -0.338 RESID 14 (E): 1.227 0.237 0.921 -0.022 0.847 -0.123 RESID 15 (T): -0.763 -0.091 0.692 -0.506 0.548 0.045 RESID 16 (T): -2.772 -0.046 0.521 2.639 1.241 0.487 RESID 17 (Y): -2.564 0.137 -0.952 -4.638 -0.906 -0.717 RESID 18 (Y): -2.540 -0.518 0.044 -0.119 -0.738 -0.964 RESID 19 (D): 0.248 -0.057 1.504 0.300 0.450 -0.788 RESID 20 (V): 0.313 -0.102 -0.183 -0.164 -0.421 -0.221 RESID 21 (L): -1.535 -0.009 -1.074 0.175 0.634 -0.715 RESID 22 (G): 1.107 ----- 1.041 1.066 ----- 0.409 RESID 23 (V): -8.114 0.335 0.116 -1.809 -0.288 -0.542 RESID 24 (K): -4.495 -0.206 -0.629 -0.352 -0.064 -0.032 RESID 25 (P): ----- -1.716 -0.445 -1.193 0.242 ----- RESID 26 (N): -2.126 -0.260 1.175 -0.201 -0.619 -1.161 RESID 27 (A): -2.255 -0.093 2.035 0.956 -0.541 -0.084 RESID 28 (T): 0.028 0.076 -0.124 -0.482 0.479 0.844 RESID 29 (Q): -2.618 0.062 0.630 -0.552 -0.409 0.217 RESID 30 (E): 1.180 -0.010 0.385 0.275 0.170 -0.057 RESID 31 (E): -0.256 -0.221 1.346 0.587 0.753 -0.493 RESID 32 (L): 0.093 -0.040 -1.110 0.702 1.298 -0.148 RESID 33 (K): -0.549 -0.106 -0.285 0.370 0.310 0.246 RESID 34 (K): -0.740 -0.141 0.239 0.562 0.486 -0.155 RESID 35 (A): -0.674 0.058 0.977 -0.153 0.436 -0.541 RESID 36 (Y): -2.677 -0.226 -1.142 0.115 0.499 0.578 RESID 37 (R): -1.810 -0.241 0.553 -0.432 -0.343 -0.069 RESID 38 (K): -2.469 -0.145 0.262 -0.032 0.215 -0.504 RESID 39 (L): 0.534 -0.190 -0.060 -0.251 0.725 -0.374 RESID 40 (A): 0.893 -0.143 0.082 0.087 -0.878 0.753 RESID 41 (L): -1.589 0.021 -1.494 -0.162 0.501 -0.382 RESID 42 (K): -1.879 -0.079 -0.321 -0.419 0.973 -0.400 RESID 43 (Y): -1.652 0.071 -0.262 0.803 2.257 -0.473 RESID 44 (H): -2.293 -0.701 0.239 -0.008 -0.041 0.123 RESID 45 (P): ----- -0.321 -0.580 -0.247 0.170 ----- RESID 46 (D): 1.222 -0.198 -0.406 0.136 -1.113 2.100 RESID 47 (K): -0.287 -0.015 -0.025 -1.089 -0.160 0.027 RESID 48 (N): -1.494 -0.094 -0.731 -0.417 -0.054 -0.268 RESID 49 (P): ----- -0.009 -0.060 -0.313 0.187 ----- RESID 50 (N): -1.057 0.174 0.298 -0.590 0.844 -0.232 RESID 51 (E): 0.251 0.290 -0.890 -0.266 -0.211 -0.178 RESID 52 (G): -1.172 ----- 0.821 0.849 ----- 0.356 RESID 53 (E): 1.091 -0.045 0.021 -0.070 -0.214 0.370 RESID 54 (K): 1.219 -0.122 0.061 -0.090 -0.644 0.462 RESID 55 (F): -1.621 -0.134 1.017 1.405 -0.600 0.164 RESID 56 (K): 0.627 -0.011 0.391 -0.238 0.103 0.219 RESID 57 (Q): 0.515 -0.151 0.653 0.449 -0.086 0.028 RESID 58 (I): -1.877 0.004 -0.894 -0.216 0.793 0.566 RESID 59 (S): 0.426 0.016 -0.835 0.037 ----- -0.203 RESID 60 (Q): 0.963 -0.177 -1.294 -0.135 -0.232 0.279 RESID 61 (A): -3.137 -1.372 -0.778 -0.906 0.192 -0.553 RESID 62 (Y): -4.267 -0.270 -0.067 0.577 1.161 -0.590 RESID 63 (E): 1.123 -0.349 -1.173 0.614 0.146 0.085 RESID 64 (V): -2.354 -0.358 -1.373 0.881 -0.183 -0.438 RESID 65 (L): -7.743 -0.274 -1.370 -0.809 1.475 -0.919 RESID 66 (S): -0.791 -0.079 -0.738 -0.712 0.122 0.054 RESID 67 (D): 1.820 -0.045 -0.660 -0.464 1.112 -0.297 RESID 68 (A): -2.856 -0.040 1.812 0.601 -0.114 0.071 RESID 69 (K): -1.857 0.136 0.880 -0.728 -0.495 0.099 RESID 70 (K): 2.321 0.010 0.951 0.504 0.432 0.118 RESID 71 (R): 3.062 -0.255 -0.820 0.430 -0.451 0.915 RESID 72 (E): -1.162 -0.066 -0.062 0.284 0.003 -0.090 RESID 73 (L): -2.399 0.069 0.886 -0.448 0.250 -0.896 RESID 74 (Y): 2.824 0.151 0.773 -0.124 0.330 -0.160 RESID 75 (D): 0.883 -0.053 -0.323 -0.565 -0.170 0.792 RESID 76 (K): 1.168 -0.101 -0.060 0.950 -0.433 -0.329 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 62 Average Difference: 1.016 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 68 Average Difference: 0.123 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 66 Average Difference: -0.013 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 66 Average Difference: 0.036 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.656 ppm Count: 63 Average Difference: -0.176 +/- 0.637 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 62 Average Difference: 0.076 +/- 0.542 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.476 -0.130 RESID 11 (M): C 175.801 175.801 175.925 -0.124 RESID 11 (M): CA 55.614 55.614 54.468 1.146 RESID 11 (M): CB 32.925 32.925 33.087 -0.162 RESID 12 (V): N 121.226 121.226 121.910 -0.684 RESID 12 (V): HA 4.026 4.026 4.109 -0.083 RESID 12 (V): C 175.701 175.701 175.330 0.371 RESID 12 (V): CA 62.188 62.188 61.660 0.528 RESID 12 (V): CB 32.882 32.882 31.078 1.804 RESID 12 (V): H 7.988 7.988 8.390 -0.402 RESID 13 (K): N 125.255 125.255 128.089 -2.834 RESID 13 (K): HA 4.211 4.211 4.424 -0.213 RESID 13 (K): C 176.121 176.121 175.572 0.549 RESID 13 (K): CA 56.355 56.355 55.444 0.911 RESID 13 (K): CB 33.019 33.019 32.536 0.483 RESID 13 (K): H 8.281 8.281 8.421 -0.140 RESID 14 (E): N 123.004 123.004 122.885 0.119 RESID 14 (E): HA 4.305 4.305 4.031 0.274 RESID 14 (E): C 176.107 176.107 175.354 0.753 RESID 14 (E): CA 56.343 56.343 56.372 -0.029 RESID 14 (E): CB 30.534 30.534 29.569 0.965 RESID 14 (E): H 8.424 8.424 8.774 -0.350 RESID 15 (T): N 115.895 115.895 117.171 -1.276 RESID 15 (T): HA 4.538 4.538 4.579 -0.041 RESID 15 (T): C 175.233 175.233 174.623 0.610 RESID 15 (T): CA 61.981 61.981 62.854 -0.873 RESID 15 (T): CB 69.865 69.865 69.263 0.602 RESID 15 (T): H 8.335 8.335 8.299 0.036 RESID 16 (T): N 116.992 116.992 120.937 -3.945 RESID 16 (T): HA 4.366 4.366 4.697 -0.331 RESID 16 (T): C 176.090 176.090 175.496 0.594 RESID 16 (T): CA 62.172 62.172 59.668 2.504 RESID 16 (T): CB 71.997 71.997 70.498 1.499 RESID 16 (T): H 8.798 8.798 8.212 0.586 RESID 17 (Y): N 117.617 117.617 121.254 -3.637 RESID 17 (Y): HA 4.329 4.329 4.261 0.068 RESID 17 (Y): C 177.105 177.105 177.832 -0.727 RESID 17 (Y): CA 57.577 57.577 59.832 -2.255 RESID 17 (Y): CB 37.113 37.113 37.867 -0.754 RESID 17 (Y): H 8.292 8.292 8.977 -0.685 RESID 18 (Y): N 115.048 115.048 117.639 -2.591 RESID 18 (Y): HA 3.775 3.775 4.168 -0.393 RESID 18 (Y): C 177.771 177.771 177.690 0.081 RESID 18 (Y): CA 61.430 61.430 62.674 -1.244 RESID 18 (Y): CB 36.495 36.495 37.739 -1.244 RESID 18 (Y): H 7.047 7.047 7.826 -0.779 RESID 19 (D): N 119.520 119.520 119.019 0.501 RESID 19 (D): HA 4.406 4.406 4.418 -0.012 RESID 19 (D): C 180.128 180.128 178.342 1.786 RESID 19 (D): CA 57.475 57.475 57.308 0.167 RESID 19 (D): CB 40.659 40.659 40.708 -0.049 RESID 19 (D): H 7.685 7.685 8.272 -0.587 RESID 20 (V): N 119.772 119.772 120.058 -0.286 RESID 20 (V): HA 3.608 3.608 3.815 -0.207 RESID 20 (V): C 177.026 177.026 177.172 -0.146 RESID 20 (V): CA 65.840 65.840 65.558 0.282 RESID 20 (V): CB 31.530 31.530 31.775 -0.245 RESID 20 (V): H 8.004 8.004 8.117 -0.113 RESID 21 (L): N 115.252 115.252 116.155 -0.903 RESID 21 (L): HA 4.281 4.281 4.357 -0.076 RESID 21 (L): C 175.757 175.757 177.242 -1.485 RESID 21 (L): CA 54.554 54.554 54.642 -0.087 RESID 21 (L): CB 42.869 42.869 41.667 1.202 RESID 21 (L): H 6.847 6.847 7.425 -0.578 RESID 22 (G): N 108.227 108.227 107.457 0.770 RESID 22 (G): C 175.361 175.361 174.565 0.796 RESID 22 (G): CA 46.574 46.574 45.624 0.950 RESID 22 (G): H 7.874 7.874 7.388 0.486 RESID 23 (V): N 110.675 110.675 119.660 -8.985 RESID 23 (V): HA 4.767 4.767 4.450 0.317 RESID 23 (V): C 174.674 174.674 174.662 0.012 RESID 23 (V): CA 58.349 58.349 59.633 -1.284 RESID 23 (V): CB 34.938 34.938 34.512 0.426 RESID 23 (V): H 7.815 7.815 8.090 -0.275 RESID 24 (K): N 119.948 119.948 124.289 -4.341 RESID 24 (K): HA 4.488 4.488 4.797 -0.309 RESID 24 (K): C 175.442 175.442 176.213 -0.771 RESID 24 (K): CA 54.001 54.001 54.075 -0.074 RESID 24 (K): CB 32.197 32.197 31.960 0.236 RESID 24 (K): H 8.329 8.329 8.584 -0.255 RESID 25 (P): HA 2.421 2.421 4.444 -2.023 RESID 25 (P): C 175.635 175.635 176.276 -0.641 RESID 25 (P): CA 63.362 63.362 65.012 -1.650 RESID 25 (P): CB 31.839 31.839 31.643 0.196 RESID 26 (N): N 111.739 111.739 114.469 -2.730 RESID 26 (N): HA 4.518 4.518 4.753 -0.235 RESID 26 (N): C 175.820 175.820 174.586 1.234 RESID 26 (N): CA 51.525 51.525 51.768 -0.243 RESID 26 (N): CB 36.829 36.829 37.583 -0.754 RESID 26 (N): H 7.138 7.138 8.075 -0.937 RESID 27 (A): N 122.829 122.829 125.592 -2.763 RESID 27 (A): HA 4.325 4.325 4.468 -0.143 RESID 27 (A): C 178.726 178.726 177.371 1.355 RESID 27 (A): CA 52.961 52.961 52.097 0.864 RESID 27 (A): CB 19.159 19.159 19.758 -0.599 RESID 27 (A): H 7.637 7.637 7.731 -0.094 RESID 28 (T): N 113.468 113.468 115.065 -1.597 RESID 28 (T): HA 4.493 4.493 4.401 0.092 RESID 28 (T): C 175.641 175.641 175.870 -0.229 RESID 28 (T): CA 60.592 60.592 61.444 -0.852 RESID 28 (T): CB 71.304 71.304 70.753 0.551 RESID 28 (T): H 8.829 8.829 8.237 0.592 RESID 29 (Q): N 119.445 119.445 121.968 -2.523 RESID 29 (Q): HA 4.035 4.035 3.927 0.108 RESID 29 (Q): C 179.117 179.117 178.565 0.552 RESID 29 (Q): CA 59.435 59.435 59.969 -0.534 RESID 29 (Q): CB 27.851 27.851 28.619 -0.768 RESID 29 (Q): H 9.015 9.015 8.789 0.226 RESID 30 (E): N 119.343 119.343 118.873 0.470 RESID 30 (E): HA 4.059 4.059 4.052 0.007 RESID 30 (E): C 179.097 179.097 178.555 0.542 RESID 30 (E): CA 59.847 59.847 59.494 0.353 RESID 30 (E): CB 29.356 29.356 29.365 -0.009 RESID 30 (E): H 8.549 8.549 8.676 -0.127 RESID 31 (E): N 120.562 120.562 120.760 -0.198 RESID 31 (E): HA 3.906 3.906 4.096 -0.190 RESID 31 (E): C 180.405 180.405 179.077 1.328 RESID 31 (E): CA 59.592 59.592 59.375 0.217 RESID 31 (E): CB 29.989 29.989 29.509 0.480 RESID 31 (E): H 7.768 7.768 8.162 -0.394 RESID 32 (L): N 120.518 120.518 119.976 0.542 RESID 32 (L): HA 3.963 3.963 4.011 -0.048 RESID 32 (L): C 177.873 177.873 179.264 -1.391 RESID 32 (L): CA 58.593 58.593 57.789 0.804 RESID 32 (L): CB 42.556 42.556 41.065 1.491 RESID 32 (L): H 8.475 8.475 8.585 -0.110 RESID 33 (K): N 119.091 119.091 119.120 -0.029 RESID 33 (K): HA 4.000 4.000 4.247 -0.247 RESID 33 (K): C 178.701 178.701 178.942 -0.241 RESID 33 (K): CA 60.274 60.274 60.139 0.135 RESID 33 (K): CB 32.656 32.656 32.210 0.446 RESID 33 (K): H 8.077 8.077 7.659 0.418 RESID 34 (K): N 118.527 118.527 120.074 -1.547 RESID 34 (K): HA 3.890 3.890 4.038 -0.148 RESID 34 (K): C 179.172 179.172 178.776 0.396 RESID 34 (K): CA 59.927 59.927 59.455 0.472 RESID 34 (K): CB 32.869 32.869 32.467 0.402 RESID 34 (K): H 7.986 7.986 8.084 -0.098 RESID 35 (A): N 122.190 122.190 121.552 0.638 RESID 35 (A): HA 4.116 4.116 4.036 0.080 RESID 35 (A): C 179.982 179.982 178.942 1.040 RESID 35 (A): CA 55.157 55.157 55.220 -0.063 RESID 35 (A): CB 18.773 18.773 18.303 0.470 RESID 35 (A): H 7.917 7.917 8.232 -0.315 RESID 36 (Y): N 117.701 117.701 120.528 -2.827 RESID 36 (Y): HA 3.818 3.818 4.030 -0.212 RESID 36 (Y): C 176.344 176.344 177.443 -1.099 RESID 36 (Y): CA 61.468 61.468 61.288 0.180 RESID 36 (Y): CB 38.890 38.890 38.315 0.575 RESID 36 (Y): H 8.402 8.402 7.813 0.589 RESID 37 (R): N 117.423 117.423 119.201 -1.778 RESID 37 (R): HA 3.481 3.481 3.653 -0.172 RESID 37 (R): C 178.825 178.825 178.283 0.542 RESID 37 (R): CA 59.397 59.397 59.765 -0.368 RESID 37 (R): CB 29.710 29.710 30.033 -0.323 RESID 37 (R): H 8.264 8.264 8.487 -0.223 RESID 38 (K): N 117.247 117.247 119.729 -2.482 RESID 38 (K): HA 3.905 3.905 4.037 -0.132 RESID 38 (K): C 179.444 179.444 179.161 0.283 RESID 38 (K): CA 59.450 59.450 59.453 -0.003 RESID 38 (K): CB 32.609 32.609 32.356 0.253 RESID 38 (K): H 7.444 7.444 7.699 -0.255 RESID 39 (L): N 119.901 119.901 119.477 0.424 RESID 39 (L): HA 4.020 4.020 4.121 -0.101 RESID 39 (L): C 178.801 178.801 178.836 -0.035 RESID 39 (L): CA 57.409 57.409 57.681 -0.272 RESID 39 (L): CB 42.388 42.388 41.601 0.787 RESID 39 (L): H 7.707 7.707 8.078 -0.371 RESID 40 (A): N 122.772 122.772 121.384 1.388 RESID 40 (A): HA 3.849 3.849 3.927 -0.078 RESID 40 (A): C 179.446 179.446 178.935 0.511 RESID 40 (A): CA 55.109 55.109 54.903 0.206 RESID 40 (A): CB 17.116 17.116 18.115 -0.999 RESID 40 (A): H 8.931 8.931 8.228 0.703 RESID 41 (L): N 115.299 115.299 117.307 -2.008 RESID 41 (L): HA 3.977 3.977 3.875 0.102 RESID 41 (L): C 178.216 178.216 179.183 -0.967 RESID 41 (L): CA 57.088 57.088 57.097 -0.009 RESID 41 (L): CB 42.162 42.162 41.788 0.374 RESID 41 (L): H 7.133 7.133 7.380 -0.247 RESID 42 (K): N 116.812 116.812 119.389 -2.577 RESID 42 (K): HA 3.925 3.925 4.089 -0.164 RESID 42 (K): C 177.560 177.560 177.861 -0.301 RESID 42 (K): CA 57.885 57.885 57.998 -0.113 RESID 42 (K): CB 33.427 33.427 32.373 1.054 RESID 42 (K): H 7.038 7.038 7.586 -0.548 RESID 43 (Y): N 114.022 114.022 114.633 -0.611 RESID 43 (Y): HA 4.665 4.665 4.498 0.167 RESID 43 (Y): C 173.741 173.741 174.732 -0.991 RESID 43 (Y): CA 56.928 56.928 57.120 -0.192 RESID 43 (Y): CB 39.579 39.579 37.886 1.693 RESID 43 (Y): H 7.683 7.683 8.212 -0.529 RESID 44 (H): N 120.947 120.947 122.673 -1.726 RESID 44 (H): HA 3.697 3.697 4.162 -0.465 RESID 44 (H): C 174.925 174.925 174.837 0.088 RESID 44 (H): CA 56.229 56.229 54.714 1.515 RESID 44 (H): CB 30.852 30.852 30.058 0.794 RESID 44 (H): H 7.814 7.814 7.468 0.346 RESID 45 (P): HA 4.131 4.131 4.401 -0.270 RESID 45 (P): C 177.269 177.269 177.438 -0.169 RESID 45 (P): CA 64.723 64.723 65.273 -0.550 RESID 45 (P): CB 32.070 32.070 32.027 0.043 RESID 46 (D): N 119.127 119.127 116.975 2.152 RESID 46 (D): HA 4.375 4.375 4.349 0.026 RESID 46 (D): C 177.284 177.284 176.947 0.337 RESID 46 (D): CA 56.020 56.020 55.958 0.062 RESID 46 (D): CB 40.221 40.221 40.334 -0.113 RESID 46 (D): H 10.040 10.040 7.328 2.712 RESID 47 (K): N 117.416 117.416 118.443 -1.027 RESID 47 (K): HA 4.315 4.315 4.237 0.078 RESID 47 (K): C 176.355 176.355 176.312 0.043 RESID 47 (K): CA 55.880 55.880 57.196 -1.316 RESID 47 (K): CB 33.778 33.778 34.546 -0.768 RESID 47 (K): H 7.826 7.826 7.267 0.559 RESID 48 (N): N 116.573 116.573 118.287 -1.714 RESID 48 (N): HA 5.021 5.021 5.170 -0.149 RESID 48 (N): C 172.992 172.992 174.066 -1.074 RESID 48 (N): CA 50.467 50.467 50.584 -0.117 RESID 48 (N): CB 39.284 39.284 40.002 -0.718 RESID 48 (N): H 7.956 7.956 8.336 -0.380 RESID 49 (P): HA 4.448 4.448 4.269 0.179 RESID 49 (P): C 178.030 178.030 177.263 0.767 RESID 49 (P): CA 64.468 64.468 64.762 -0.294 RESID 49 (P): CB 32.173 32.173 31.893 0.280 RESID 50 (N): N 115.567 115.567 113.050 2.517 RESID 50 (N): HA 4.748 4.748 4.548 0.200 RESID 50 (N): C 176.443 176.443 175.292 1.151 RESID 50 (N): CA 54.677 54.677 54.548 0.129 RESID 50 (N): CB 39.014 39.014 37.319 1.695 RESID 50 (N): H 8.398 8.398 8.628 -0.230 RESID 51 (E): N 119.270 119.270 118.937 0.333 RESID 51 (E): HA 4.797 4.797 4.578 0.219 RESID 51 (E): C 176.922 176.922 178.147 -1.225 RESID 51 (E): CA 55.916 55.916 57.080 -1.164 RESID 51 (E): CB 29.200 29.200 30.044 -0.844 RESID 51 (E): H 7.485 7.485 7.871 -0.386 RESID 52 (G): N 107.541 107.541 108.329 -0.788 RESID 52 (G): C 176.755 176.755 175.762 0.993 RESID 52 (G): CA 47.914 47.914 46.729 1.185 RESID 52 (G): H 8.092 8.092 7.605 0.487 RESID 53 (E): N 121.603 121.603 120.951 0.652 RESID 53 (E): HA 4.065 4.065 4.059 0.006 RESID 53 (E): C 179.052 179.052 179.060 -0.008 RESID 53 (E): CA 59.280 59.280 59.679 -0.399 RESID 53 (E): CB 28.968 28.968 29.223 -0.255 RESID 53 (E): H 8.496 8.496 8.241 0.255 RESID 54 (K): N 120.837 120.837 118.577 2.260 RESID 54 (K): HA 3.923 3.923 4.335 -0.412 RESID 54 (K): C 179.058 179.058 179.071 -0.013 RESID 54 (K): CA 58.800 58.800 57.815 0.985 RESID 54 (K): CB 31.551 31.551 32.028 -0.477 RESID 54 (K): H 7.857 7.857 7.815 0.042 RESID 55 (F): N 118.608 118.608 121.142 -2.534 RESID 55 (F): HA 4.021 4.021 4.093 -0.072 RESID 55 (F): C 178.001 178.001 176.761 1.240 RESID 55 (F): CA 61.911 61.911 60.817 1.094 RESID 55 (F): CB 38.553 38.553 38.809 -0.256 RESID 55 (F): H 8.382 8.382 8.031 0.351 RESID 56 (K): N 120.898 120.898 119.076 1.822 RESID 56 (K): HA 3.828 3.828 3.829 -0.001 RESID 56 (K): C 178.817 178.817 178.869 -0.052 RESID 56 (K): CA 59.877 59.877 60.031 -0.154 RESID 56 (K): CB 32.133 32.133 31.938 0.195 RESID 56 (K): H 8.111 8.111 7.835 0.276 RESID 57 (Q): N 118.600 118.600 118.538 0.062 RESID 57 (Q): HA 4.009 4.009 3.912 0.097 RESID 57 (Q): C 179.333 179.333 178.277 1.056 RESID 57 (Q): CA 59.109 59.109 58.590 0.519 RESID 57 (Q): CB 28.595 28.595 28.597 -0.002 RESID 57 (Q): H 7.613 7.613 7.604 0.009 RESID 58 (I): N 118.709 118.709 120.740 -2.031 RESID 58 (I): HA 3.559 3.559 3.449 0.110 RESID 58 (I): C 177.152 177.152 177.800 -0.648 RESID 58 (I): CA 65.068 65.068 65.610 -0.542 RESID 58 (I): CB 38.381 38.381 37.486 0.895 RESID 58 (I): H 8.011 8.011 7.397 0.614 RESID 59 (S): N 116.112 116.112 114.997 1.115 RESID 59 (S): HA 3.948 3.948 3.890 0.058 RESID 59 (S): C 175.949 175.949 176.953 -1.004 RESID 59 (S): CA 62.315 62.315 62.041 0.274 RESID 59 (S): H 8.030 8.030 8.050 -0.020 RESID 60 (Q): N 122.099 122.099 120.679 1.420 RESID 60 (Q): HA 3.801 3.801 3.931 -0.130 RESID 60 (Q): C 176.942 176.942 178.298 -1.356 RESID 60 (Q): CA 58.762 58.762 58.691 0.072 RESID 60 (Q): CB 28.498 28.498 28.454 0.044 RESID 60 (Q): H 7.933 7.933 7.484 0.449 RESID 61 (A): N 119.367 119.367 121.827 -2.460 RESID 61 (A): HA 2.636 2.636 3.797 -1.161 RESID 61 (A): C 178.507 178.507 179.222 -0.715 RESID 61 (A): CA 54.126 54.126 54.635 -0.509 RESID 61 (A): CB 18.462 18.462 17.934 0.528 RESID 61 (A): H 7.354 7.354 7.595 -0.241 RESID 62 (Y): N 115.613 115.613 119.935 -4.322 RESID 62 (Y): HA 3.633 3.633 3.858 -0.225 RESID 62 (Y): C 177.421 177.421 177.327 0.094 RESID 62 (Y): CA 61.676 61.676 61.253 0.423 RESID 62 (Y): CB 39.162 39.162 38.106 1.056 RESID 62 (Y): H 7.994 7.994 8.554 -0.560 RESID 63 (E): N 121.396 121.396 119.022 2.374 RESID 63 (E): HA 3.347 3.347 3.693 -0.346 RESID 63 (E): C 177.687 177.687 178.597 -0.910 RESID 63 (E): CA 59.562 59.562 59.342 0.220 RESID 63 (E): CB 29.115 29.115 29.554 -0.439 RESID 63 (E): H 8.151 8.151 7.891 0.260 RESID 64 (V): N 115.850 115.850 119.028 -3.178 RESID 64 (V): HA 3.377 3.377 3.826 -0.449 RESID 64 (V): C 175.925 175.925 177.760 -1.835 RESID 64 (V): CA 65.806 65.806 65.014 0.792 RESID 64 (V): CB 31.786 31.786 31.754 0.032 RESID 64 (V): H 6.814 6.814 7.408 -0.594 RESID 65 (L): N 111.438 111.438 121.792 -10.354 RESID 65 (L): HA 3.569 3.569 3.900 -0.331 RESID 65 (L): C 177.124 177.124 178.499 -1.375 RESID 65 (L): CA 56.645 56.645 57.262 -0.617 RESID 65 (L): CB 42.589 42.589 40.630 1.959 RESID 65 (L): H 7.398 7.398 8.522 -1.124 RESID 66 (S): N 108.642 108.642 112.121 -3.479 RESID 66 (S): HA 4.028 4.028 4.018 0.010 RESID 66 (S): C 173.286 173.286 174.085 -0.799 RESID 66 (S): CA 59.232 59.232 59.962 -0.730 RESID 66 (S): CB 63.066 63.066 62.730 0.336 RESID 66 (S): H 7.700 7.700 7.606 0.094 RESID 67 (D): N 124.276 124.276 120.321 3.955 RESID 67 (D): HA 4.668 4.668 4.708 -0.040 RESID 67 (D): C 174.913 174.913 175.312 -0.399 RESID 67 (D): CA 52.487 52.487 53.062 -0.575 RESID 67 (D): CB 43.218 43.218 42.847 0.371 RESID 67 (D): H 6.879 6.879 7.282 -0.403 RESID 68 (A): N 127.326 127.326 130.922 -3.596 RESID 68 (A): HA 3.853 3.853 3.893 -0.040 RESID 68 (A): C 180.336 180.336 178.793 1.543 RESID 68 (A): CA 55.912 55.912 55.915 -0.003 RESID 68 (A): CB 18.645 18.645 18.838 -0.193 RESID 68 (A): H 8.693 8.693 8.928 -0.235 RESID 69 (K): N 116.929 116.929 117.308 -0.379 RESID 69 (K): HA 4.162 4.162 4.033 0.129 RESID 69 (K): C 179.515 179.515 178.663 0.852 RESID 69 (K): CA 58.562 58.562 59.561 -0.999 RESID 69 (K): CB 31.840 31.840 32.251 -0.411 RESID 69 (K): H 7.950 7.950 8.113 -0.163 RESID 70 (K): N 121.286 121.286 118.947 2.339 RESID 70 (K): HA 3.960 3.960 3.990 -0.030 RESID 70 (K): C 179.938 179.938 179.089 0.849 RESID 70 (K): CA 60.066 60.066 59.421 0.645 RESID 70 (K): CB 32.695 32.695 32.355 0.340 RESID 70 (K): H 8.184 8.184 7.807 0.377 RESID 71 (R): N 122.794 122.794 120.097 2.697 RESID 71 (R): HA 3.668 3.668 3.929 -0.261 RESID 71 (R): C 177.356 177.356 178.094 -0.738 RESID 71 (R): CA 60.127 60.127 60.133 -0.006 RESID 71 (R): CB 29.668 29.668 30.195 -0.527 RESID 71 (R): H 9.290 9.290 8.531 0.759 RESID 72 (E): N 118.390 118.390 119.505 -1.115 RESID 72 (E): HA 4.096 4.096 4.179 -0.083 RESID 72 (E): C 179.073 179.073 179.119 -0.046 RESID 72 (E): CA 59.456 59.456 59.278 0.178 RESID 72 (E): CB 29.615 29.615 29.579 0.036 RESID 72 (E): H 7.607 7.607 7.934 -0.327 RESID 73 (L): N 117.921 117.921 119.819 -1.898 RESID 73 (L): HA 4.032 4.032 4.003 0.029 RESID 73 (L): C 179.696 179.696 178.865 0.831 RESID 73 (L): CA 57.597 57.597 57.791 -0.194 RESID 73 (L): CB 41.815 41.815 41.489 0.326 RESID 73 (L): H 7.398 7.398 7.783 -0.385 RESID 74 (Y): N 122.662 122.662 120.649 2.013 RESID 74 (Y): HA 4.092 4.092 4.005 0.087 RESID 74 (Y): C 178.166 178.166 177.207 0.959 RESID 74 (Y): CA 61.458 61.458 61.602 -0.144 RESID 74 (Y): CB 38.778 38.778 38.298 0.480 RESID 74 (Y): H 8.316 8.316 8.099 0.217 RESID 75 (D): N 118.842 118.842 118.568 0.274 RESID 75 (D): HA 4.423 4.423 4.267 0.156 RESID 75 (D): C 177.726 177.726 178.066 -0.340 RESID 75 (D): CA 56.177 56.177 57.184 -1.007 RESID 75 (D): CB 40.800 40.800 40.960 -0.160 RESID 75 (D): H 8.770 8.770 8.280 0.490 RESID 76 (K): N 118.955 118.955 118.789 0.166 RESID 76 (K): HA 4.130 4.130 4.189 -0.059 RESID 76 (K): C 177.006 177.006 177.650 -0.644 RESID 76 (K): CA 57.537 57.537 57.444 0.093 RESID 76 (K): CB 33.136 33.136 33.179 -0.043 RESID 76 (K): H 7.610 7.610 7.758 -0.148 N HA C CA CB H RESID 12 (V): -0.684 -0.083 0.371 0.528 1.804 -0.402 RESID 13 (K): -2.834 -0.213 0.549 0.911 0.483 -0.140 RESID 14 (E): 0.119 0.274 0.753 -0.029 0.965 -0.350 RESID 15 (T): -1.276 -0.041 0.610 -0.873 0.602 0.036 RESID 16 (T): -3.945 -0.331 0.594 2.504 1.499 0.586 RESID 17 (Y): -3.637 0.068 -0.727 -2.255 -0.754 -0.685 RESID 18 (Y): -2.591 -0.393 0.081 -1.244 -1.244 -0.779 RESID 19 (D): 0.501 -0.012 1.786 0.167 -0.049 -0.587 RESID 20 (V): -0.286 -0.207 -0.146 0.282 -0.245 -0.113 RESID 21 (L): -0.903 -0.076 -1.485 -0.087 1.202 -0.578 RESID 22 (G): 0.770 ----- 0.796 0.950 ----- 0.486 RESID 23 (V): -8.985 0.317 0.012 -1.284 0.426 -0.275 RESID 24 (K): -4.341 -0.309 -0.771 -0.074 0.236 -0.255 RESID 25 (P): ----- -2.023 -0.641 -1.650 0.196 ----- RESID 26 (N): -2.730 -0.235 1.234 -0.243 -0.754 -0.937 RESID 27 (A): -2.763 -0.143 1.355 0.864 -0.599 -0.094 RESID 28 (T): -1.597 0.092 -0.229 -0.852 0.551 0.592 RESID 29 (Q): -2.523 0.108 0.552 -0.534 -0.768 0.226 RESID 30 (E): 0.470 0.007 0.542 0.353 -0.009 -0.127 RESID 31 (E): -0.198 -0.190 1.328 0.217 0.480 -0.394 RESID 32 (L): 0.542 -0.048 -1.391 0.804 1.491 -0.110 RESID 33 (K): -0.029 -0.247 -0.241 0.135 0.446 0.418 RESID 34 (K): -1.547 -0.148 0.396 0.472 0.402 -0.098 RESID 35 (A): 0.638 0.080 1.040 -0.063 0.470 -0.315 RESID 36 (Y): -2.827 -0.212 -1.099 0.180 0.575 0.589 RESID 37 (R): -1.778 -0.172 0.542 -0.368 -0.323 -0.223 RESID 38 (K): -2.482 -0.132 0.283 -0.003 0.253 -0.255 RESID 39 (L): 0.424 -0.101 -0.035 -0.272 0.787 -0.371 RESID 40 (A): 1.388 -0.078 0.511 0.206 -0.999 0.703 RESID 41 (L): -2.008 0.102 -0.967 -0.009 0.374 -0.247 RESID 42 (K): -2.577 -0.164 -0.301 -0.113 1.054 -0.548 RESID 43 (Y): -0.611 0.167 -0.991 -0.192 1.693 -0.529 RESID 44 (H): -1.726 -0.465 0.088 1.515 0.794 0.346 RESID 45 (P): ----- -0.270 -0.169 -0.550 0.043 ----- RESID 46 (D): 2.152 0.026 0.337 0.062 -0.113 2.712 RESID 47 (K): -1.027 0.078 0.043 -1.316 -0.768 0.559 RESID 48 (N): -1.714 -0.149 -1.074 -0.117 -0.718 -0.380 RESID 49 (P): ----- 0.179 0.767 -0.294 0.280 ----- RESID 50 (N): 2.517 0.200 1.151 0.129 1.695 -0.230 RESID 51 (E): 0.333 0.219 -1.225 -1.164 -0.844 -0.386 RESID 52 (G): -0.788 ----- 0.993 1.185 ----- 0.487 RESID 53 (E): 0.652 0.006 -0.008 -0.399 -0.255 0.255 RESID 54 (K): 2.260 -0.412 -0.013 0.985 -0.477 0.042 RESID 55 (F): -2.534 -0.072 1.240 1.094 -0.256 0.351 RESID 56 (K): 1.822 -0.001 -0.052 -0.154 0.195 0.276 RESID 57 (Q): 0.062 0.097 1.056 0.519 -0.002 0.009 RESID 58 (I): -2.031 0.110 -0.648 -0.542 0.895 0.614 RESID 59 (S): 1.115 0.058 -1.004 0.274 ----- -0.020 RESID 60 (Q): 1.420 -0.130 -1.356 0.072 0.044 0.449 RESID 61 (A): -2.460 -1.161 -0.715 -0.509 0.528 -0.241 RESID 62 (Y): -4.322 -0.225 0.094 0.423 1.056 -0.560 RESID 63 (E): 2.374 -0.346 -0.910 0.220 -0.439 0.260 RESID 64 (V): -3.178 -0.449 -1.835 0.792 0.032 -0.594 RESID 65 (L): -10.354 -0.331 -1.375 -0.617 1.959 -1.124 RESID 66 (S): -3.479 0.010 -0.799 -0.730 0.336 0.094 RESID 67 (D): 3.955 -0.040 -0.399 -0.575 0.371 -0.403 RESID 68 (A): -3.596 -0.040 1.543 -0.003 -0.193 -0.235 RESID 69 (K): -0.379 0.129 0.852 -0.999 -0.411 -0.163 RESID 70 (K): 2.339 -0.030 0.849 0.645 0.340 0.377 RESID 71 (R): 2.697 -0.261 -0.738 -0.006 -0.527 0.759 RESID 72 (E): -1.115 -0.083 -0.046 0.178 0.036 -0.327 RESID 73 (L): -1.898 0.029 0.831 -0.194 0.326 -0.385 RESID 74 (Y): 2.013 0.087 0.959 -0.144 0.480 0.217 RESID 75 (D): 0.274 0.156 -0.340 -1.007 -0.160 0.490 RESID 76 (K): 0.166 -0.059 -0.644 0.093 -0.043 -0.148 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 62 Average Difference: 1.012 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 68 Average Difference: 0.107 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 66 Average Difference: -0.025 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 66 Average Difference: 0.024 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.749 ppm Count: 63 Average Difference: -0.227 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 62 Average Difference: 0.027 +/- 0.559 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.623 -0.277 RESID 11 (M): C 175.801 175.801 175.477 0.324 RESID 11 (M): CA 55.614 55.614 54.474 1.141 RESID 11 (M): CB 32.925 32.925 34.198 -1.273 RESID 12 (V): N 121.226 121.226 123.795 -2.569 RESID 12 (V): HA 4.026 4.026 4.104 -0.078 RESID 12 (V): C 175.701 175.701 175.689 0.012 RESID 12 (V): CA 62.188 62.188 62.425 -0.236 RESID 12 (V): CB 32.882 32.882 31.367 1.514 RESID 12 (V): H 7.988 7.988 8.501 -0.513 RESID 13 (K): N 125.255 125.255 128.148 -2.893 RESID 13 (K): HA 4.211 4.211 4.486 -0.275 RESID 13 (K): C 176.121 176.121 175.960 0.161 RESID 13 (K): CA 56.355 56.355 55.048 1.307 RESID 13 (K): CB 33.019 33.019 32.762 0.257 RESID 13 (K): H 8.281 8.281 8.303 -0.022 RESID 14 (E): N 123.004 123.004 122.342 0.662 RESID 14 (E): HA 4.305 4.305 4.064 0.241 RESID 14 (E): C 176.107 176.107 175.520 0.587 RESID 14 (E): CA 56.343 56.343 56.798 -0.455 RESID 14 (E): CB 30.534 30.534 29.039 1.495 RESID 14 (E): H 8.424 8.424 8.703 -0.279 RESID 15 (T): N 115.895 115.895 115.738 0.157 RESID 15 (T): HA 4.538 4.538 4.315 0.223 RESID 15 (T): C 175.233 175.233 174.750 0.483 RESID 15 (T): CA 61.981 61.981 62.858 -0.877 RESID 15 (T): CB 69.865 69.865 69.094 0.771 RESID 15 (T): H 8.335 8.335 8.145 0.190 RESID 16 (T): N 116.992 116.992 121.035 -4.043 RESID 16 (T): HA 4.366 4.366 4.449 -0.083 RESID 16 (T): C 176.090 176.090 174.995 1.095 RESID 16 (T): CA 62.172 62.172 59.356 2.816 RESID 16 (T): CB 71.997 71.997 70.534 1.464 RESID 16 (T): H 8.798 8.798 8.126 0.672 RESID 17 (Y): N 117.617 117.617 120.902 -3.285 RESID 17 (Y): HA 4.329 4.329 4.207 0.122 RESID 17 (Y): C 177.105 177.105 177.930 -0.825 RESID 17 (Y): CA 57.577 57.577 62.641 -5.064 RESID 17 (Y): CB 37.113 37.113 37.963 -0.850 RESID 17 (Y): H 8.292 8.292 9.009 -0.717 RESID 18 (Y): N 115.048 115.048 117.369 -2.321 RESID 18 (Y): HA 3.775 3.775 4.246 -0.471 RESID 18 (Y): C 177.771 177.771 177.951 -0.180 RESID 18 (Y): CA 61.430 61.430 60.410 1.020 RESID 18 (Y): CB 36.495 36.495 37.388 -0.893 RESID 18 (Y): H 7.047 7.047 7.742 -0.695 RESID 19 (D): N 119.520 119.520 119.931 -0.411 RESID 19 (D): HA 4.406 4.406 4.428 -0.022 RESID 19 (D): C 180.128 180.128 178.424 1.704 RESID 19 (D): CA 57.475 57.475 57.132 0.343 RESID 19 (D): CB 40.659 40.659 40.689 -0.030 RESID 19 (D): H 7.685 7.685 8.121 -0.436 RESID 20 (V): N 119.772 119.772 120.348 -0.576 RESID 20 (V): HA 3.608 3.608 3.737 -0.129 RESID 20 (V): C 177.026 177.026 177.271 -0.245 RESID 20 (V): CA 65.840 65.840 65.936 -0.096 RESID 20 (V): CB 31.530 31.530 31.841 -0.311 RESID 20 (V): H 8.004 8.004 8.312 -0.308 RESID 21 (L): N 115.252 115.252 117.222 -1.970 RESID 21 (L): HA 4.281 4.281 4.377 -0.096 RESID 21 (L): C 175.757 175.757 176.871 -1.114 RESID 21 (L): CA 54.554 54.554 54.678 -0.124 RESID 21 (L): CB 42.869 42.869 42.502 0.367 RESID 21 (L): H 6.847 6.847 7.859 -1.012 RESID 22 (G): N 108.227 108.227 107.226 1.001 RESID 22 (G): C 175.361 175.361 174.247 1.114 RESID 22 (G): CA 46.574 46.574 45.721 0.853 RESID 22 (G): H 7.874 7.874 7.380 0.494 RESID 23 (V): N 110.675 110.675 119.295 -8.620 RESID 23 (V): HA 4.767 4.767 4.355 0.412 RESID 23 (V): C 174.674 174.674 174.404 0.270 RESID 23 (V): CA 58.349 58.349 60.130 -1.782 RESID 23 (V): CB 34.938 34.938 35.593 -0.654 RESID 23 (V): H 7.815 7.815 8.196 -0.381 RESID 24 (K): N 119.948 119.948 123.186 -3.238 RESID 24 (K): HA 4.488 4.488 4.716 -0.228 RESID 24 (K): C 175.442 175.442 176.014 -0.572 RESID 24 (K): CA 54.001 54.001 54.052 -0.051 RESID 24 (K): CB 32.197 32.197 31.596 0.601 RESID 24 (K): H 8.329 8.329 8.114 0.215 RESID 25 (P): HA 2.421 2.421 3.872 -1.451 RESID 25 (P): C 175.635 175.635 175.749 -0.114 RESID 25 (P): CA 63.362 63.362 64.923 -1.561 RESID 25 (P): CB 31.839 31.839 31.745 0.094 RESID 26 (N): N 111.739 111.739 112.864 -1.125 RESID 26 (N): HA 4.518 4.518 4.675 -0.157 RESID 26 (N): C 175.820 175.820 174.643 1.177 RESID 26 (N): CA 51.525 51.525 51.302 0.223 RESID 26 (N): CB 36.829 36.829 37.462 -0.633 RESID 26 (N): H 7.138 7.138 7.928 -0.790 RESID 27 (A): N 122.829 122.829 123.893 -1.064 RESID 27 (A): HA 4.325 4.325 4.197 0.128 RESID 27 (A): C 178.726 178.726 177.131 1.595 RESID 27 (A): CA 52.961 52.961 52.404 0.557 RESID 27 (A): CB 19.159 19.159 19.264 -0.105 RESID 27 (A): H 7.637 7.637 7.317 0.320 RESID 28 (T): N 113.468 113.468 113.874 -0.406 RESID 28 (T): HA 4.493 4.493 4.303 0.190 RESID 28 (T): C 175.641 175.641 175.757 -0.116 RESID 28 (T): CA 60.592 60.592 61.268 -0.676 RESID 28 (T): CB 71.304 71.304 70.112 1.192 RESID 28 (T): H 8.829 8.829 7.863 0.966 RESID 29 (Q): N 119.445 119.445 122.115 -2.670 RESID 29 (Q): HA 4.035 4.035 3.904 0.131 RESID 29 (Q): C 179.117 179.117 178.308 0.809 RESID 29 (Q): CA 59.435 59.435 59.904 -0.469 RESID 29 (Q): CB 27.851 27.851 28.560 -0.709 RESID 29 (Q): H 9.015 9.015 8.792 0.223 RESID 30 (E): N 119.343 119.343 119.137 0.206 RESID 30 (E): HA 4.059 4.059 4.094 -0.035 RESID 30 (E): C 179.097 179.097 178.494 0.603 RESID 30 (E): CA 59.847 59.847 59.421 0.426 RESID 30 (E): CB 29.356 29.356 29.261 0.095 RESID 30 (E): H 8.549 8.549 8.582 -0.033 RESID 31 (E): N 120.562 120.562 120.671 -0.109 RESID 31 (E): HA 3.906 3.906 4.090 -0.184 RESID 31 (E): C 180.405 180.405 179.139 1.266 RESID 31 (E): CA 59.592 59.592 59.371 0.221 RESID 31 (E): CB 29.989 29.989 29.561 0.428 RESID 31 (E): H 7.768 7.768 8.071 -0.303 RESID 32 (L): N 120.518 120.518 120.032 0.486 RESID 32 (L): HA 3.963 3.963 4.060 -0.097 RESID 32 (L): C 177.873 177.873 179.282 -1.409 RESID 32 (L): CA 58.593 58.593 57.911 0.682 RESID 32 (L): CB 42.556 42.556 41.206 1.350 RESID 32 (L): H 8.475 8.475 8.708 -0.233 RESID 33 (K): N 119.091 119.091 118.845 0.246 RESID 33 (K): HA 4.000 4.000 4.271 -0.271 RESID 33 (K): C 178.701 178.701 179.038 -0.337 RESID 33 (K): CA 60.274 60.274 60.047 0.227 RESID 33 (K): CB 32.656 32.656 32.233 0.423 RESID 33 (K): H 8.077 8.077 7.779 0.298 RESID 34 (K): N 118.527 118.527 120.162 -1.635 RESID 34 (K): HA 3.890 3.890 4.046 -0.156 RESID 34 (K): C 179.172 179.172 178.723 0.449 RESID 34 (K): CA 59.927 59.927 59.431 0.496 RESID 34 (K): CB 32.869 32.869 32.499 0.370 RESID 34 (K): H 7.986 7.986 8.142 -0.156 RESID 35 (A): N 122.190 122.190 121.838 0.352 RESID 35 (A): HA 4.116 4.116 4.046 0.070 RESID 35 (A): C 179.982 179.982 179.054 0.928 RESID 35 (A): CA 55.157 55.157 55.304 -0.147 RESID 35 (A): CB 18.773 18.773 18.273 0.499 RESID 35 (A): H 7.917 7.917 8.432 -0.515 RESID 36 (Y): N 117.701 117.701 120.382 -2.681 RESID 36 (Y): HA 3.818 3.818 4.056 -0.237 RESID 36 (Y): C 176.344 176.344 177.498 -1.154 RESID 36 (Y): CA 61.468 61.468 61.468 -0.000 RESID 36 (Y): CB 38.890 38.890 38.342 0.548 RESID 36 (Y): H 8.402 8.402 7.810 0.592 RESID 37 (R): N 117.423 117.423 119.107 -1.684 RESID 37 (R): HA 3.481 3.481 3.716 -0.235 RESID 37 (R): C 178.825 178.825 178.287 0.538 RESID 37 (R): CA 59.397 59.397 59.704 -0.307 RESID 37 (R): CB 29.710 29.710 30.073 -0.363 RESID 37 (R): H 8.264 8.264 8.104 0.160 RESID 38 (K): N 117.247 117.247 119.811 -2.564 RESID 38 (K): HA 3.905 3.905 4.028 -0.123 RESID 38 (K): C 179.444 179.444 179.169 0.275 RESID 38 (K): CA 59.450 59.450 59.455 -0.005 RESID 38 (K): CB 32.609 32.609 32.352 0.257 RESID 38 (K): H 7.444 7.444 7.847 -0.403 RESID 39 (L): N 119.901 119.901 119.367 0.534 RESID 39 (L): HA 4.020 4.020 4.101 -0.081 RESID 39 (L): C 178.801 178.801 178.777 0.024 RESID 39 (L): CA 57.409 57.409 57.669 -0.260 RESID 39 (L): CB 42.388 42.388 41.651 0.737 RESID 39 (L): H 7.707 7.707 8.148 -0.441 RESID 40 (A): N 122.772 122.772 122.270 0.502 RESID 40 (A): HA 3.849 3.849 4.035 -0.186 RESID 40 (A): C 179.446 179.446 179.466 -0.020 RESID 40 (A): CA 55.109 55.109 55.139 -0.030 RESID 40 (A): CB 17.116 17.116 17.930 -0.814 RESID 40 (A): H 8.931 8.931 8.247 0.684 RESID 41 (L): N 115.299 115.299 117.354 -2.055 RESID 41 (L): HA 3.977 3.977 3.798 0.179 RESID 41 (L): C 178.216 178.216 179.348 -1.132 RESID 41 (L): CA 57.088 57.088 57.241 -0.153 RESID 41 (L): CB 42.162 42.162 41.533 0.629 RESID 41 (L): H 7.133 7.133 7.433 -0.300 RESID 42 (K): N 116.812 116.812 118.016 -1.204 RESID 42 (K): HA 3.925 3.925 3.893 0.032 RESID 42 (K): C 177.560 177.560 177.834 -0.274 RESID 42 (K): CA 57.885 57.885 58.380 -0.495 RESID 42 (K): CB 33.427 33.427 32.675 0.752 RESID 42 (K): H 7.038 7.038 7.355 -0.317 RESID 43 (Y): N 114.022 114.022 114.708 -0.686 RESID 43 (Y): HA 4.665 4.665 4.657 0.008 RESID 43 (Y): C 173.741 173.741 174.344 -0.603 RESID 43 (Y): CA 56.928 56.928 56.925 0.003 RESID 43 (Y): CB 39.579 39.579 37.737 1.842 RESID 43 (Y): H 7.683 7.683 8.069 -0.386 RESID 44 (H): N 120.947 120.947 116.384 4.563 RESID 44 (H): HA 3.697 3.697 4.324 -0.627 RESID 44 (H): C 174.925 174.925 174.286 0.639 RESID 44 (H): CA 56.229 56.229 54.158 2.071 RESID 44 (H): CB 30.852 30.852 29.234 1.618 RESID 44 (H): H 7.814 7.814 7.405 0.409 RESID 45 (P): HA 4.131 4.131 4.411 -0.280 RESID 45 (P): C 177.269 177.269 177.619 -0.350 RESID 45 (P): CA 64.723 64.723 64.379 0.344 RESID 45 (P): CB 32.070 32.070 31.634 0.436 RESID 46 (D): N 119.127 119.127 117.517 1.610 RESID 46 (D): HA 4.375 4.375 4.335 0.040 RESID 46 (D): C 177.284 177.284 176.955 0.329 RESID 46 (D): CA 56.020 56.020 56.814 -0.794 RESID 46 (D): CB 40.221 40.221 40.342 -0.121 RESID 46 (D): H 10.040 10.040 8.422 1.618 RESID 47 (K): N 117.416 117.416 117.823 -0.407 RESID 47 (K): HA 4.315 4.315 4.183 0.132 RESID 47 (K): C 176.355 176.355 176.531 -0.176 RESID 47 (K): CA 55.880 55.880 56.648 -0.768 RESID 47 (K): CB 33.778 33.778 34.225 -0.447 RESID 47 (K): H 7.826 7.826 7.222 0.604 RESID 48 (N): N 116.573 116.573 117.877 -1.304 RESID 48 (N): HA 5.021 5.021 5.137 -0.116 RESID 48 (N): C 172.992 172.992 174.123 -1.131 RESID 48 (N): CA 50.467 50.467 50.672 -0.205 RESID 48 (N): CB 39.284 39.284 39.013 0.271 RESID 48 (N): H 7.956 7.956 8.073 -0.117 RESID 49 (P): HA 4.448 4.448 4.383 0.065 RESID 49 (P): C 178.030 178.030 176.852 1.178 RESID 49 (P): CA 64.468 64.468 64.660 -0.192 RESID 49 (P): CB 32.173 32.173 31.988 0.185 RESID 50 (N): N 115.567 115.567 113.043 2.524 RESID 50 (N): HA 4.748 4.748 4.579 0.169 RESID 50 (N): C 176.443 176.443 175.936 0.507 RESID 50 (N): CA 54.677 54.677 54.509 0.168 RESID 50 (N): CB 39.014 39.014 37.360 1.654 RESID 50 (N): H 8.398 8.398 8.739 -0.341 RESID 51 (E): N 119.270 119.270 120.540 -1.270 RESID 51 (E): HA 4.797 4.797 4.550 0.247 RESID 51 (E): C 176.922 176.922 177.923 -1.001 RESID 51 (E): CA 55.916 55.916 56.921 -1.005 RESID 51 (E): CB 29.200 29.200 29.786 -0.586 RESID 51 (E): H 7.485 7.485 7.728 -0.243 RESID 52 (G): N 107.541 107.541 108.227 -0.686 RESID 52 (G): C 176.755 176.755 175.273 1.482 RESID 52 (G): CA 47.914 47.914 46.688 1.226 RESID 52 (G): H 8.092 8.092 7.786 0.306 RESID 53 (E): N 121.603 121.603 121.122 0.481 RESID 53 (E): HA 4.065 4.065 4.038 0.027 RESID 53 (E): C 179.052 179.052 178.575 0.477 RESID 53 (E): CA 59.280 59.280 59.490 -0.210 RESID 53 (E): CB 28.968 28.968 29.343 -0.375 RESID 53 (E): H 8.496 8.496 8.010 0.486 RESID 54 (K): N 120.837 120.837 118.300 2.537 RESID 54 (K): HA 3.923 3.923 4.166 -0.243 RESID 54 (K): C 179.058 179.058 178.802 0.256 RESID 54 (K): CA 58.800 58.800 58.552 0.248 RESID 54 (K): CB 31.551 31.551 32.119 -0.568 RESID 54 (K): H 7.857 7.857 7.560 0.297 RESID 55 (F): N 118.608 118.608 120.918 -2.310 RESID 55 (F): HA 4.021 4.021 4.125 -0.104 RESID 55 (F): C 178.001 178.001 176.892 1.109 RESID 55 (F): CA 61.911 61.911 60.855 1.056 RESID 55 (F): CB 38.553 38.553 38.979 -0.426 RESID 55 (F): H 8.382 8.382 7.663 0.719 RESID 56 (K): N 120.898 120.898 118.732 2.166 RESID 56 (K): HA 3.828 3.828 3.974 -0.146 RESID 56 (K): C 178.817 178.817 179.252 -0.435 RESID 56 (K): CA 59.877 59.877 59.470 0.407 RESID 56 (K): CB 32.133 32.133 31.494 0.639 RESID 56 (K): H 8.111 8.111 8.033 0.078 RESID 57 (Q): N 118.600 118.600 118.721 -0.121 RESID 57 (Q): HA 4.009 4.009 4.030 -0.021 RESID 57 (Q): C 179.333 179.333 178.410 0.923 RESID 57 (Q): CA 59.109 59.109 58.572 0.537 RESID 57 (Q): CB 28.595 28.595 28.622 -0.027 RESID 57 (Q): H 7.613 7.613 7.504 0.109 RESID 58 (I): N 118.709 118.709 120.847 -2.138 RESID 58 (I): HA 3.559 3.559 3.589 -0.030 RESID 58 (I): C 177.152 177.152 177.927 -0.775 RESID 58 (I): CA 65.068 65.068 65.666 -0.598 RESID 58 (I): CB 38.381 38.381 37.574 0.807 RESID 58 (I): H 8.011 8.011 7.581 0.430 RESID 59 (S): N 116.112 116.112 114.998 1.114 RESID 59 (S): HA 3.948 3.948 4.014 -0.066 RESID 59 (S): C 175.949 175.949 176.951 -1.002 RESID 59 (S): CA 62.315 62.315 61.886 0.429 RESID 59 (S): H 8.030 8.030 8.195 -0.165 RESID 60 (Q): N 122.099 122.099 120.681 1.418 RESID 60 (Q): HA 3.801 3.801 4.010 -0.209 RESID 60 (Q): C 176.942 176.942 178.261 -1.319 RESID 60 (Q): CA 58.762 58.762 58.872 -0.110 RESID 60 (Q): CB 28.498 28.498 28.723 -0.225 RESID 60 (Q): H 7.933 7.933 7.532 0.401 RESID 61 (A): N 119.367 119.367 122.268 -2.901 RESID 61 (A): HA 2.636 2.636 4.052 -1.416 RESID 61 (A): C 178.507 178.507 179.411 -0.904 RESID 61 (A): CA 54.126 54.126 55.082 -0.956 RESID 61 (A): CB 18.462 18.462 18.404 0.058 RESID 61 (A): H 7.354 7.354 7.844 -0.490 RESID 62 (Y): N 115.613 115.613 120.101 -4.488 RESID 62 (Y): HA 3.633 3.633 3.992 -0.359 RESID 62 (Y): C 177.421 177.421 177.519 -0.098 RESID 62 (Y): CA 61.676 61.676 61.217 0.459 RESID 62 (Y): CB 39.162 39.162 38.032 1.130 RESID 62 (Y): H 7.994 7.994 8.634 -0.640 RESID 63 (E): N 121.396 121.396 119.957 1.439 RESID 63 (E): HA 3.347 3.347 3.693 -0.346 RESID 63 (E): C 177.687 177.687 179.053 -1.366 RESID 63 (E): CA 59.562 59.562 59.444 0.118 RESID 63 (E): CB 29.115 29.115 29.575 -0.460 RESID 63 (E): H 8.151 8.151 8.116 0.035 RESID 64 (V): N 115.850 115.850 119.174 -3.324 RESID 64 (V): HA 3.377 3.377 3.752 -0.375 RESID 64 (V): C 175.925 175.925 177.292 -1.367 RESID 64 (V): CA 65.806 65.806 65.370 0.436 RESID 64 (V): CB 31.786 31.786 31.983 -0.197 RESID 64 (V): H 6.814 6.814 7.323 -0.509 RESID 65 (L): N 111.438 111.438 119.513 -8.075 RESID 65 (L): HA 3.569 3.569 3.982 -0.413 RESID 65 (L): C 177.124 177.124 178.868 -1.744 RESID 65 (L): CA 56.645 56.645 57.592 -0.947 RESID 65 (L): CB 42.589 42.589 41.149 1.440 RESID 65 (L): H 7.398 7.398 8.389 -0.991 RESID 66 (S): N 108.642 108.642 110.741 -2.099 RESID 66 (S): HA 4.028 4.028 4.127 -0.099 RESID 66 (S): C 173.286 173.286 174.588 -1.302 RESID 66 (S): CA 59.232 59.232 60.261 -1.029 RESID 66 (S): CB 63.066 63.066 62.997 0.069 RESID 66 (S): H 7.700 7.700 7.718 -0.018 RESID 67 (D): N 124.276 124.276 122.179 2.097 RESID 67 (D): HA 4.668 4.668 4.704 -0.036 RESID 67 (D): C 174.913 174.913 175.482 -0.569 RESID 67 (D): CA 52.487 52.487 52.747 -0.260 RESID 67 (D): CB 43.218 43.218 42.231 0.987 RESID 67 (D): H 6.879 6.879 7.199 -0.320 RESID 68 (A): N 127.326 127.326 130.720 -3.394 RESID 68 (A): HA 3.853 3.853 3.947 -0.094 RESID 68 (A): C 180.336 180.336 178.631 1.705 RESID 68 (A): CA 55.912 55.912 55.126 0.786 RESID 68 (A): CB 18.645 18.645 18.837 -0.192 RESID 68 (A): H 8.693 8.693 8.876 -0.183 RESID 69 (K): N 116.929 116.929 118.246 -1.317 RESID 69 (K): HA 4.162 4.162 4.063 0.099 RESID 69 (K): C 179.515 179.515 178.602 0.913 RESID 69 (K): CA 58.562 58.562 59.100 -0.538 RESID 69 (K): CB 31.840 31.840 32.344 -0.504 RESID 69 (K): H 7.950 7.950 7.878 0.072 RESID 70 (K): N 121.286 121.286 119.342 1.944 RESID 70 (K): HA 3.960 3.960 3.951 0.009 RESID 70 (K): C 179.938 179.938 178.972 0.966 RESID 70 (K): CA 60.066 60.066 59.584 0.482 RESID 70 (K): CB 32.695 32.695 32.312 0.383 RESID 70 (K): H 8.184 8.184 8.246 -0.062 RESID 71 (R): N 122.794 122.794 119.610 3.184 RESID 71 (R): HA 3.668 3.668 3.986 -0.318 RESID 71 (R): C 177.356 177.356 177.916 -0.560 RESID 71 (R): CA 60.127 60.127 59.685 0.442 RESID 71 (R): CB 29.668 29.668 30.145 -0.477 RESID 71 (R): H 9.290 9.290 8.545 0.745 RESID 72 (E): N 118.390 118.390 119.964 -1.574 RESID 72 (E): HA 4.096 4.096 4.044 0.052 RESID 72 (E): C 179.073 179.073 178.934 0.139 RESID 72 (E): CA 59.456 59.456 59.546 -0.090 RESID 72 (E): CB 29.615 29.615 29.445 0.170 RESID 72 (E): H 7.607 7.607 7.684 -0.077 RESID 73 (L): N 117.921 117.921 119.587 -1.666 RESID 73 (L): HA 4.032 4.032 3.977 0.055 RESID 73 (L): C 179.696 179.696 179.181 0.515 RESID 73 (L): CA 57.597 57.597 57.938 -0.341 RESID 73 (L): CB 41.815 41.815 41.657 0.158 RESID 73 (L): H 7.398 7.398 7.618 -0.220 RESID 74 (Y): N 122.662 122.662 120.559 2.103 RESID 74 (Y): HA 4.092 4.092 3.915 0.177 RESID 74 (Y): C 178.166 178.166 177.606 0.560 RESID 74 (Y): CA 61.458 61.458 61.724 -0.266 RESID 74 (Y): CB 38.778 38.778 38.533 0.245 RESID 74 (Y): H 8.316 8.316 8.086 0.230 RESID 75 (D): N 118.842 118.842 118.015 0.827 RESID 75 (D): HA 4.423 4.423 4.442 -0.019 RESID 75 (D): C 177.726 177.726 177.773 -0.047 RESID 75 (D): CA 56.177 56.177 56.456 -0.279 RESID 75 (D): CB 40.800 40.800 41.199 -0.399 RESID 75 (D): H 8.770 8.770 8.412 0.358 RESID 76 (K): N 118.955 118.955 118.291 0.664 RESID 76 (K): HA 4.130 4.130 4.181 -0.051 RESID 76 (K): C 177.006 177.006 176.931 0.075 RESID 76 (K): CA 57.537 57.537 56.989 0.548 RESID 76 (K): CB 33.136 33.136 33.838 -0.702 RESID 76 (K): H 7.610 7.610 7.942 -0.333 N HA C CA CB H RESID 12 (V): -2.569 -0.078 0.012 -0.236 1.514 -0.513 RESID 13 (K): -2.893 -0.275 0.161 1.307 0.257 -0.022 RESID 14 (E): 0.662 0.241 0.587 -0.455 1.495 -0.279 RESID 15 (T): 0.157 0.223 0.483 -0.877 0.771 0.190 RESID 16 (T): -4.043 -0.083 1.095 2.816 1.464 0.672 RESID 17 (Y): -3.285 0.122 -0.825 -5.064 -0.850 -0.717 RESID 18 (Y): -2.321 -0.471 -0.180 1.020 -0.893 -0.695 RESID 19 (D): -0.411 -0.022 1.704 0.343 -0.030 -0.436 RESID 20 (V): -0.576 -0.129 -0.245 -0.096 -0.311 -0.308 RESID 21 (L): -1.970 -0.096 -1.114 -0.124 0.367 -1.012 RESID 22 (G): 1.001 ----- 1.114 0.853 ----- 0.494 RESID 23 (V): -8.620 0.412 0.270 -1.782 -0.654 -0.381 RESID 24 (K): -3.238 -0.228 -0.572 -0.051 0.601 0.215 RESID 25 (P): ----- -1.451 -0.114 -1.561 0.094 ----- RESID 26 (N): -1.125 -0.157 1.177 0.223 -0.633 -0.790 RESID 27 (A): -1.064 0.128 1.595 0.557 -0.105 0.320 RESID 28 (T): -0.406 0.190 -0.116 -0.676 1.192 0.966 RESID 29 (Q): -2.670 0.131 0.809 -0.469 -0.709 0.223 RESID 30 (E): 0.206 -0.035 0.603 0.426 0.095 -0.033 RESID 31 (E): -0.109 -0.184 1.266 0.221 0.428 -0.303 RESID 32 (L): 0.486 -0.097 -1.409 0.682 1.350 -0.233 RESID 33 (K): 0.246 -0.271 -0.337 0.227 0.423 0.298 RESID 34 (K): -1.635 -0.156 0.449 0.496 0.370 -0.156 RESID 35 (A): 0.352 0.070 0.928 -0.147 0.499 -0.515 RESID 36 (Y): -2.681 -0.237 -1.154 -0.000 0.548 0.592 RESID 37 (R): -1.684 -0.235 0.538 -0.307 -0.363 0.160 RESID 38 (K): -2.564 -0.123 0.275 -0.005 0.257 -0.403 RESID 39 (L): 0.534 -0.081 0.024 -0.260 0.737 -0.441 RESID 40 (A): 0.502 -0.186 -0.020 -0.030 -0.814 0.684 RESID 41 (L): -2.055 0.179 -1.132 -0.153 0.629 -0.300 RESID 42 (K): -1.204 0.032 -0.274 -0.495 0.752 -0.317 RESID 43 (Y): -0.686 0.008 -0.603 0.003 1.842 -0.386 RESID 44 (H): 4.563 -0.627 0.639 2.071 1.618 0.409 RESID 45 (P): ----- -0.280 -0.350 0.344 0.436 ----- RESID 46 (D): 1.610 0.040 0.329 -0.794 -0.121 1.618 RESID 47 (K): -0.407 0.132 -0.176 -0.768 -0.447 0.604 RESID 48 (N): -1.304 -0.116 -1.131 -0.205 0.271 -0.117 RESID 49 (P): ----- 0.065 1.178 -0.192 0.185 ----- RESID 50 (N): 2.524 0.169 0.507 0.168 1.654 -0.341 RESID 51 (E): -1.270 0.247 -1.001 -1.005 -0.586 -0.243 RESID 52 (G): -0.686 ----- 1.482 1.226 ----- 0.306 RESID 53 (E): 0.481 0.027 0.477 -0.210 -0.375 0.486 RESID 54 (K): 2.537 -0.243 0.256 0.248 -0.568 0.297 RESID 55 (F): -2.310 -0.104 1.109 1.056 -0.426 0.719 RESID 56 (K): 2.166 -0.146 -0.435 0.407 0.639 0.078 RESID 57 (Q): -0.121 -0.021 0.923 0.537 -0.027 0.109 RESID 58 (I): -2.138 -0.030 -0.775 -0.598 0.807 0.430 RESID 59 (S): 1.114 -0.066 -1.002 0.429 ----- -0.165 RESID 60 (Q): 1.418 -0.209 -1.319 -0.110 -0.225 0.401 RESID 61 (A): -2.901 -1.416 -0.904 -0.956 0.058 -0.490 RESID 62 (Y): -4.488 -0.359 -0.098 0.459 1.130 -0.640 RESID 63 (E): 1.439 -0.346 -1.366 0.118 -0.460 0.035 RESID 64 (V): -3.324 -0.375 -1.367 0.436 -0.197 -0.509 RESID 65 (L): -8.075 -0.413 -1.744 -0.947 1.440 -0.991 RESID 66 (S): -2.099 -0.099 -1.302 -1.029 0.069 -0.018 RESID 67 (D): 2.097 -0.036 -0.569 -0.260 0.987 -0.320 RESID 68 (A): -3.394 -0.094 1.705 0.786 -0.192 -0.183 RESID 69 (K): -1.317 0.099 0.913 -0.538 -0.504 0.072 RESID 70 (K): 1.944 0.009 0.966 0.482 0.383 -0.062 RESID 71 (R): 3.184 -0.318 -0.560 0.442 -0.477 0.745 RESID 72 (E): -1.574 0.052 0.139 -0.090 0.170 -0.077 RESID 73 (L): -1.666 0.055 0.515 -0.341 0.158 -0.220 RESID 74 (Y): 2.103 0.177 0.560 -0.266 0.245 0.230 RESID 75 (D): 0.827 -0.019 -0.047 -0.279 -0.399 0.358 RESID 76 (K): 0.664 -0.051 0.075 0.548 -0.702 -0.333 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 62 Average Difference: 0.840 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 68 Average Difference: 0.101 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 66 Average Difference: -0.045 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 66 Average Difference: 0.020 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 63 Average Difference: -0.216 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 62 Average Difference: 0.020 +/- 0.495 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.479 -0.133 RESID 11 (M): C 175.801 175.801 176.110 -0.309 RESID 11 (M): CA 55.614 55.614 55.389 0.225 RESID 11 (M): CB 32.925 32.925 32.957 -0.032 RESID 12 (V): N 121.226 121.226 121.509 -0.283 RESID 12 (V): HA 4.026 4.026 4.243 -0.217 RESID 12 (V): C 175.701 175.701 175.526 0.175 RESID 12 (V): CA 62.188 62.188 61.886 0.301 RESID 12 (V): CB 32.882 32.882 31.293 1.589 RESID 12 (V): H 7.988 7.988 8.552 -0.564 RESID 13 (K): N 125.255 125.255 128.114 -2.859 RESID 13 (K): HA 4.211 4.211 4.457 -0.246 RESID 13 (K): C 176.121 176.121 175.609 0.512 RESID 13 (K): CA 56.355 56.355 55.553 0.802 RESID 13 (K): CB 33.019 33.019 32.910 0.109 RESID 13 (K): H 8.281 8.281 8.491 -0.209 RESID 14 (E): N 123.004 123.004 122.267 0.737 RESID 14 (E): HA 4.305 4.305 3.991 0.314 RESID 14 (E): C 176.107 176.107 175.386 0.721 RESID 14 (E): CA 56.343 56.343 56.479 -0.136 RESID 14 (E): CB 30.534 30.534 29.378 1.156 RESID 14 (E): H 8.424 8.424 8.797 -0.373 RESID 15 (T): N 115.895 115.895 114.191 1.704 RESID 15 (T): HA 4.538 4.538 4.518 0.021 RESID 15 (T): C 175.233 175.233 174.235 0.998 RESID 15 (T): CA 61.981 61.981 63.123 -1.141 RESID 15 (T): CB 69.865 69.865 68.724 1.141 RESID 15 (T): H 8.335 8.335 8.170 0.165 RESID 16 (T): N 116.992 116.992 119.609 -2.617 RESID 16 (T): HA 4.366 4.366 4.424 -0.058 RESID 16 (T): C 176.090 176.090 175.644 0.446 RESID 16 (T): CA 62.172 62.172 58.890 3.282 RESID 16 (T): CB 71.997 71.997 70.324 1.673 RESID 16 (T): H 8.798 8.798 7.926 0.872 RESID 17 (Y): N 117.617 117.617 119.007 -1.390 RESID 17 (Y): HA 4.329 4.329 4.255 0.074 RESID 17 (Y): C 177.105 177.105 177.821 -0.716 RESID 17 (Y): CA 57.577 57.577 61.953 -4.376 RESID 17 (Y): CB 37.113 37.113 38.096 -0.983 RESID 17 (Y): H 8.292 8.292 8.820 -0.528 RESID 18 (Y): N 115.048 115.048 117.687 -2.639 RESID 18 (Y): HA 3.775 3.775 4.226 -0.451 RESID 18 (Y): C 177.771 177.771 177.800 -0.029 RESID 18 (Y): CA 61.430 61.430 62.830 -1.400 RESID 18 (Y): CB 36.495 36.495 37.782 -1.288 RESID 18 (Y): H 7.047 7.047 8.131 -1.084 RESID 19 (D): N 119.520 119.520 118.940 0.580 RESID 19 (D): HA 4.406 4.406 4.411 -0.005 RESID 19 (D): C 180.128 180.128 178.428 1.700 RESID 19 (D): CA 57.475 57.475 57.261 0.214 RESID 19 (D): CB 40.659 40.659 40.611 0.048 RESID 19 (D): H 7.685 7.685 8.211 -0.526 RESID 20 (V): N 119.772 119.772 118.813 0.959 RESID 20 (V): HA 3.608 3.608 3.753 -0.145 RESID 20 (V): C 177.026 177.026 177.276 -0.250 RESID 20 (V): CA 65.840 65.840 65.560 0.280 RESID 20 (V): CB 31.530 31.530 31.481 0.049 RESID 20 (V): H 8.004 8.004 8.312 -0.308 RESID 21 (L): N 115.252 115.252 116.775 -1.523 RESID 21 (L): HA 4.281 4.281 4.309 -0.028 RESID 21 (L): C 175.757 175.757 177.525 -1.768 RESID 21 (L): CA 54.554 54.554 54.701 -0.147 RESID 21 (L): CB 42.869 42.869 41.915 0.954 RESID 21 (L): H 6.847 6.847 7.616 -0.769 RESID 22 (G): N 108.227 108.227 107.078 1.149 RESID 22 (G): C 175.361 175.361 173.887 1.474 RESID 22 (G): CA 46.574 46.574 45.794 0.780 RESID 22 (G): H 7.874 7.874 7.601 0.273 RESID 23 (V): N 110.675 110.675 118.716 -8.041 RESID 23 (V): HA 4.767 4.767 4.378 0.389 RESID 23 (V): C 174.674 174.674 174.587 0.087 RESID 23 (V): CA 58.349 58.349 60.271 -1.922 RESID 23 (V): CB 34.938 34.938 35.636 -0.698 RESID 23 (V): H 7.815 7.815 8.090 -0.275 RESID 24 (K): N 119.948 119.948 125.335 -5.387 RESID 24 (K): HA 4.488 4.488 4.806 -0.318 RESID 24 (K): C 175.442 175.442 176.022 -0.580 RESID 24 (K): CA 54.001 54.001 53.416 0.585 RESID 24 (K): CB 32.197 32.197 31.424 0.773 RESID 24 (K): H 8.329 8.329 8.487 -0.158 RESID 25 (P): HA 2.421 2.421 4.337 -1.916 RESID 25 (P): C 175.635 175.635 176.020 -0.385 RESID 25 (P): CA 63.362 63.362 64.805 -1.443 RESID 25 (P): CB 31.839 31.839 31.555 0.284 RESID 26 (N): N 111.739 111.739 113.925 -2.186 RESID 26 (N): HA 4.518 4.518 4.758 -0.240 RESID 26 (N): C 175.820 175.820 174.784 1.036 RESID 26 (N): CA 51.525 51.525 51.652 -0.127 RESID 26 (N): CB 36.829 36.829 37.661 -0.832 RESID 26 (N): H 7.138 7.138 8.069 -0.931 RESID 27 (A): N 122.829 122.829 124.545 -1.716 RESID 27 (A): HA 4.325 4.325 4.470 -0.145 RESID 27 (A): C 178.726 178.726 176.710 2.016 RESID 27 (A): CA 52.961 52.961 52.387 0.574 RESID 27 (A): CB 19.159 19.159 19.340 -0.181 RESID 27 (A): H 7.637 7.637 7.652 -0.015 RESID 28 (T): N 113.468 113.468 113.126 0.342 RESID 28 (T): HA 4.493 4.493 4.411 0.082 RESID 28 (T): C 175.641 175.641 175.969 -0.328 RESID 28 (T): CA 60.592 60.592 61.189 -0.597 RESID 28 (T): CB 71.304 71.304 70.016 1.288 RESID 28 (T): H 8.829 8.829 7.999 0.830 RESID 29 (Q): N 119.445 119.445 121.347 -1.902 RESID 29 (Q): HA 4.035 4.035 3.970 0.065 RESID 29 (Q): C 179.117 179.117 178.684 0.433 RESID 29 (Q): CA 59.435 59.435 60.055 -0.620 RESID 29 (Q): CB 27.851 27.851 28.006 -0.155 RESID 29 (Q): H 9.015 9.015 8.851 0.164 RESID 30 (E): N 119.343 119.343 119.488 -0.145 RESID 30 (E): HA 4.059 4.059 4.161 -0.102 RESID 30 (E): C 179.097 179.097 178.723 0.374 RESID 30 (E): CA 59.847 59.847 59.283 0.564 RESID 30 (E): CB 29.356 29.356 29.189 0.167 RESID 30 (E): H 8.549 8.549 8.588 -0.039 RESID 31 (E): N 120.562 120.562 120.508 0.054 RESID 31 (E): HA 3.906 3.906 4.093 -0.187 RESID 31 (E): C 180.405 180.405 179.055 1.350 RESID 31 (E): CA 59.592 59.592 59.336 0.256 RESID 31 (E): CB 29.989 29.989 29.544 0.445 RESID 31 (E): H 7.768 7.768 8.166 -0.399 RESID 32 (L): N 120.518 120.518 120.036 0.482 RESID 32 (L): HA 3.963 3.963 4.023 -0.060 RESID 32 (L): C 177.873 177.873 179.244 -1.371 RESID 32 (L): CA 58.593 58.593 57.862 0.731 RESID 32 (L): CB 42.556 42.556 41.144 1.412 RESID 32 (L): H 8.475 8.475 8.627 -0.152 RESID 33 (K): N 119.091 119.091 119.275 -0.184 RESID 33 (K): HA 4.000 4.000 4.185 -0.185 RESID 33 (K): C 178.701 178.701 179.183 -0.482 RESID 33 (K): CA 60.274 60.274 59.970 0.304 RESID 33 (K): CB 32.656 32.656 32.202 0.454 RESID 33 (K): H 8.077 8.077 7.721 0.356 RESID 34 (K): N 118.527 118.527 119.146 -0.619 RESID 34 (K): HA 3.890 3.890 4.084 -0.194 RESID 34 (K): C 179.172 179.172 178.986 0.186 RESID 34 (K): CA 59.927 59.927 58.668 1.259 RESID 34 (K): CB 32.869 32.869 31.809 1.060 RESID 34 (K): H 7.986 7.986 7.885 0.101 RESID 35 (A): N 122.190 122.190 122.709 -0.519 RESID 35 (A): HA 4.116 4.116 4.033 0.083 RESID 35 (A): C 179.982 179.982 178.923 1.059 RESID 35 (A): CA 55.157 55.157 55.219 -0.062 RESID 35 (A): CB 18.773 18.773 18.256 0.517 RESID 35 (A): H 7.917 7.917 8.469 -0.552 RESID 36 (Y): N 117.701 117.701 120.300 -2.599 RESID 36 (Y): HA 3.818 3.818 3.931 -0.113 RESID 36 (Y): C 176.344 176.344 177.410 -1.066 RESID 36 (Y): CA 61.468 61.468 61.183 0.285 RESID 36 (Y): CB 38.890 38.890 37.946 0.944 RESID 36 (Y): H 8.402 8.402 7.747 0.655 RESID 37 (R): N 117.423 117.423 119.021 -1.598 RESID 37 (R): HA 3.481 3.481 3.676 -0.195 RESID 37 (R): C 178.825 178.825 178.215 0.610 RESID 37 (R): CA 59.397 59.397 59.737 -0.341 RESID 37 (R): CB 29.710 29.710 30.020 -0.310 RESID 37 (R): H 8.264 8.264 8.243 0.021 RESID 38 (K): N 117.247 117.247 119.827 -2.580 RESID 38 (K): HA 3.905 3.905 4.032 -0.127 RESID 38 (K): C 179.444 179.444 179.153 0.291 RESID 38 (K): CA 59.450 59.450 59.538 -0.088 RESID 38 (K): CB 32.609 32.609 32.320 0.289 RESID 38 (K): H 7.444 7.444 7.794 -0.350 RESID 39 (L): N 119.901 119.901 119.254 0.647 RESID 39 (L): HA 4.020 4.020 4.174 -0.154 RESID 39 (L): C 178.801 178.801 178.878 -0.077 RESID 39 (L): CA 57.409 57.409 57.664 -0.255 RESID 39 (L): CB 42.388 42.388 41.634 0.754 RESID 39 (L): H 7.707 7.707 7.928 -0.221 RESID 40 (A): N 122.772 122.772 122.310 0.462 RESID 40 (A): HA 3.849 3.849 4.130 -0.281 RESID 40 (A): C 179.446 179.446 179.563 -0.117 RESID 40 (A): CA 55.109 55.109 55.206 -0.097 RESID 40 (A): CB 17.116 17.116 17.977 -0.861 RESID 40 (A): H 8.931 8.931 8.215 0.716 RESID 41 (L): N 115.299 115.299 117.095 -1.796 RESID 41 (L): HA 3.977 3.977 4.033 -0.056 RESID 41 (L): C 178.216 178.216 179.611 -1.395 RESID 41 (L): CA 57.088 57.088 57.298 -0.210 RESID 41 (L): CB 42.162 42.162 41.742 0.420 RESID 41 (L): H 7.133 7.133 7.761 -0.628 RESID 42 (K): N 116.812 116.812 118.295 -1.483 RESID 42 (K): HA 3.925 3.925 4.138 -0.213 RESID 42 (K): C 177.560 177.560 177.953 -0.393 RESID 42 (K): CA 57.885 57.885 58.367 -0.482 RESID 42 (K): CB 33.427 33.427 32.757 0.670 RESID 42 (K): H 7.038 7.038 7.514 -0.476 RESID 43 (Y): N 114.022 114.022 115.750 -1.728 RESID 43 (Y): HA 4.665 4.665 4.599 0.066 RESID 43 (Y): C 173.741 173.741 174.201 -0.460 RESID 43 (Y): CA 56.928 56.928 56.547 0.381 RESID 43 (Y): CB 39.579 39.579 37.550 2.029 RESID 43 (Y): H 7.683 7.683 8.282 -0.599 RESID 44 (H): N 120.947 120.947 122.777 -1.830 RESID 44 (H): HA 3.697 3.697 4.250 -0.553 RESID 44 (H): C 174.925 174.925 174.902 0.023 RESID 44 (H): CA 56.229 56.229 56.755 -0.526 RESID 44 (H): CB 30.852 30.852 30.739 0.113 RESID 44 (H): H 7.814 7.814 7.565 0.249 RESID 45 (P): HA 4.131 4.131 4.374 -0.243 RESID 45 (P): C 177.269 177.269 177.897 -0.628 RESID 45 (P): CA 64.723 64.723 65.259 -0.536 RESID 45 (P): CB 32.070 32.070 31.872 0.198 RESID 46 (D): N 119.127 119.127 117.652 1.475 RESID 46 (D): HA 4.375 4.375 4.569 -0.194 RESID 46 (D): C 177.284 177.284 177.403 -0.119 RESID 46 (D): CA 56.020 56.020 56.344 -0.324 RESID 46 (D): CB 40.221 40.221 41.000 -0.779 RESID 46 (D): H 10.040 10.040 7.865 2.175 RESID 47 (K): N 117.416 117.416 118.742 -1.326 RESID 47 (K): HA 4.315 4.315 4.307 0.008 RESID 47 (K): C 176.355 176.355 176.395 -0.040 RESID 47 (K): CA 55.880 55.880 57.235 -1.355 RESID 47 (K): CB 33.778 33.778 34.669 -0.891 RESID 47 (K): H 7.826 7.826 7.791 0.035 RESID 48 (N): N 116.573 116.573 118.050 -1.477 RESID 48 (N): HA 5.021 5.021 5.152 -0.131 RESID 48 (N): C 172.992 172.992 173.925 -0.933 RESID 48 (N): CA 50.467 50.467 50.841 -0.374 RESID 48 (N): CB 39.284 39.284 39.689 -0.405 RESID 48 (N): H 7.956 7.956 8.260 -0.304 RESID 49 (P): HA 4.448 4.448 4.493 -0.045 RESID 49 (P): C 178.030 178.030 177.862 0.168 RESID 49 (P): CA 64.468 64.468 64.924 -0.456 RESID 49 (P): CB 32.173 32.173 32.264 -0.091 RESID 50 (N): N 115.567 115.567 116.804 -1.237 RESID 50 (N): HA 4.748 4.748 4.585 0.163 RESID 50 (N): C 176.443 176.443 177.205 -0.762 RESID 50 (N): CA 54.677 54.677 55.520 -0.843 RESID 50 (N): CB 39.014 39.014 37.631 1.383 RESID 50 (N): H 8.398 8.398 8.742 -0.344 RESID 51 (E): N 119.270 119.270 119.088 0.182 RESID 51 (E): HA 4.797 4.797 4.534 0.263 RESID 51 (E): C 176.922 176.922 177.771 -0.849 RESID 51 (E): CA 55.916 55.916 56.500 -0.584 RESID 51 (E): CB 29.200 29.200 28.874 0.326 RESID 51 (E): H 7.485 7.485 7.663 -0.178 RESID 52 (G): N 107.541 107.541 108.339 -0.798 RESID 52 (G): C 176.755 176.755 175.638 1.117 RESID 52 (G): CA 47.914 47.914 46.978 0.936 RESID 52 (G): H 8.092 8.092 7.808 0.284 RESID 53 (E): N 121.603 121.603 120.766 0.837 RESID 53 (E): HA 4.065 4.065 4.059 0.006 RESID 53 (E): C 179.052 179.052 178.927 0.125 RESID 53 (E): CA 59.280 59.280 59.270 0.010 RESID 53 (E): CB 28.968 28.968 29.440 -0.472 RESID 53 (E): H 8.496 8.496 8.020 0.476 RESID 54 (K): N 120.837 120.837 119.549 1.288 RESID 54 (K): HA 3.923 3.923 4.038 -0.115 RESID 54 (K): C 179.058 179.058 178.858 0.200 RESID 54 (K): CA 58.800 58.800 58.914 -0.114 RESID 54 (K): CB 31.551 31.551 32.209 -0.657 RESID 54 (K): H 7.857 7.857 7.417 0.440 RESID 55 (F): N 118.608 118.608 121.347 -2.739 RESID 55 (F): HA 4.021 4.021 4.095 -0.074 RESID 55 (F): C 178.001 178.001 176.854 1.147 RESID 55 (F): CA 61.911 61.911 61.404 0.507 RESID 55 (F): CB 38.553 38.553 38.958 -0.405 RESID 55 (F): H 8.382 8.382 7.917 0.465 RESID 56 (K): N 120.898 120.898 118.915 1.983 RESID 56 (K): HA 3.828 3.828 3.840 -0.012 RESID 56 (K): C 178.817 178.817 178.967 -0.150 RESID 56 (K): CA 59.877 59.877 60.080 -0.203 RESID 56 (K): CB 32.133 32.133 32.004 0.129 RESID 56 (K): H 8.111 8.111 7.984 0.127 RESID 57 (Q): N 118.600 118.600 118.622 -0.022 RESID 57 (Q): HA 4.009 4.009 4.028 -0.019 RESID 57 (Q): C 179.333 179.333 178.522 0.811 RESID 57 (Q): CA 59.109 59.109 58.801 0.308 RESID 57 (Q): CB 28.595 28.595 28.626 -0.031 RESID 57 (Q): H 7.613 7.613 7.458 0.155 RESID 58 (I): N 118.709 118.709 120.602 -1.893 RESID 58 (I): HA 3.559 3.559 3.582 -0.023 RESID 58 (I): C 177.152 177.152 178.087 -0.935 RESID 58 (I): CA 65.068 65.068 65.681 -0.613 RESID 58 (I): CB 38.381 38.381 37.680 0.701 RESID 58 (I): H 8.011 8.011 7.536 0.475 RESID 59 (S): N 116.112 116.112 115.116 0.996 RESID 59 (S): HA 3.948 3.948 3.992 -0.044 RESID 59 (S): C 175.949 175.949 176.979 -1.030 RESID 59 (S): CA 62.315 62.315 62.225 0.090 RESID 59 (S): H 8.030 8.030 8.256 -0.226 RESID 60 (Q): N 122.099 122.099 120.934 1.165 RESID 60 (Q): HA 3.801 3.801 4.378 -0.577 RESID 60 (Q): C 176.942 176.942 178.535 -1.593 RESID 60 (Q): CA 58.762 58.762 58.657 0.105 RESID 60 (Q): CB 28.498 28.498 28.701 -0.203 RESID 60 (Q): H 7.933 7.933 7.724 0.209 RESID 61 (A): N 119.367 119.367 122.190 -2.823 RESID 61 (A): HA 2.636 2.636 3.844 -1.208 RESID 61 (A): C 178.507 178.507 179.273 -0.766 RESID 61 (A): CA 54.126 54.126 54.822 -0.695 RESID 61 (A): CB 18.462 18.462 18.276 0.186 RESID 61 (A): H 7.354 7.354 7.858 -0.504 RESID 62 (Y): N 115.613 115.613 119.580 -3.967 RESID 62 (Y): HA 3.633 3.633 3.898 -0.265 RESID 62 (Y): C 177.421 177.421 177.682 -0.261 RESID 62 (Y): CA 61.676 61.676 60.618 1.058 RESID 62 (Y): CB 39.162 39.162 37.955 1.207 RESID 62 (Y): H 7.994 7.994 8.547 -0.553 RESID 63 (E): N 121.396 121.396 118.654 2.742 RESID 63 (E): HA 3.347 3.347 3.617 -0.270 RESID 63 (E): C 177.687 177.687 178.462 -0.775 RESID 63 (E): CA 59.562 59.562 58.912 0.650 RESID 63 (E): CB 29.115 29.115 29.276 -0.161 RESID 63 (E): H 8.151 8.151 7.823 0.328 RESID 64 (V): N 115.850 115.850 117.215 -1.365 RESID 64 (V): HA 3.377 3.377 3.643 -0.266 RESID 64 (V): C 175.925 175.925 176.988 -1.063 RESID 64 (V): CA 65.806 65.806 64.874 0.933 RESID 64 (V): CB 31.786 31.786 32.078 -0.292 RESID 64 (V): H 6.814 6.814 7.209 -0.395 RESID 65 (L): N 111.438 111.438 119.144 -7.706 RESID 65 (L): HA 3.569 3.569 3.890 -0.321 RESID 65 (L): C 177.124 177.124 178.763 -1.639 RESID 65 (L): CA 56.645 56.645 57.419 -0.773 RESID 65 (L): CB 42.589 42.589 41.303 1.286 RESID 65 (L): H 7.398 7.398 8.246 -0.848 RESID 66 (S): N 108.642 108.642 108.967 -0.325 RESID 66 (S): HA 4.028 4.028 4.338 -0.310 RESID 66 (S): C 173.286 173.286 174.204 -0.918 RESID 66 (S): CA 59.232 59.232 59.452 -0.220 RESID 66 (S): CB 63.066 63.066 63.093 -0.027 RESID 66 (S): H 7.700 7.700 7.704 -0.004 RESID 67 (D): N 124.276 124.276 122.824 1.452 RESID 67 (D): HA 4.668 4.668 4.669 -0.001 RESID 67 (D): C 174.913 174.913 175.515 -0.602 RESID 67 (D): CA 52.487 52.487 52.721 -0.234 RESID 67 (D): CB 43.218 43.218 42.073 1.145 RESID 67 (D): H 6.879 6.879 7.207 -0.328 RESID 68 (A): N 127.326 127.326 130.368 -3.042 RESID 68 (A): HA 3.853 3.853 3.915 -0.062 RESID 68 (A): C 180.336 180.336 178.761 1.575 RESID 68 (A): CA 55.912 55.912 55.332 0.580 RESID 68 (A): CB 18.645 18.645 18.809 -0.164 RESID 68 (A): H 8.693 8.693 8.812 -0.119 RESID 69 (K): N 116.929 116.929 118.562 -1.633 RESID 69 (K): HA 4.162 4.162 4.026 0.136 RESID 69 (K): C 179.515 179.515 178.741 0.774 RESID 69 (K): CA 58.562 58.562 59.230 -0.668 RESID 69 (K): CB 31.840 31.840 32.318 -0.478 RESID 69 (K): H 7.950 7.950 7.818 0.132 RESID 70 (K): N 121.286 121.286 119.132 2.154 RESID 70 (K): HA 3.960 3.960 3.980 -0.020 RESID 70 (K): C 179.938 179.938 179.021 0.917 RESID 70 (K): CA 60.066 60.066 59.621 0.445 RESID 70 (K): CB 32.695 32.695 32.344 0.351 RESID 70 (K): H 8.184 8.184 8.640 -0.456 RESID 71 (R): N 122.794 122.794 119.816 2.978 RESID 71 (R): HA 3.668 3.668 3.877 -0.209 RESID 71 (R): C 177.356 177.356 178.023 -0.667 RESID 71 (R): CA 60.127 60.127 60.230 -0.103 RESID 71 (R): CB 29.668 29.668 30.208 -0.540 RESID 71 (R): H 9.290 9.290 8.761 0.529 RESID 72 (E): N 118.390 118.390 119.600 -1.210 RESID 72 (E): HA 4.096 4.096 4.142 -0.046 RESID 72 (E): C 179.073 179.073 179.109 -0.036 RESID 72 (E): CA 59.456 59.456 59.356 0.100 RESID 72 (E): CB 29.615 29.615 29.526 0.089 RESID 72 (E): H 7.607 7.607 7.662 -0.055 RESID 73 (L): N 117.921 117.921 119.963 -2.042 RESID 73 (L): HA 4.032 4.032 3.975 0.057 RESID 73 (L): C 179.696 179.696 179.370 0.326 RESID 73 (L): CA 57.597 57.597 58.026 -0.429 RESID 73 (L): CB 41.815 41.815 41.716 0.099 RESID 73 (L): H 7.398 7.398 7.821 -0.423 RESID 74 (Y): N 122.662 122.662 119.861 2.801 RESID 74 (Y): HA 4.092 4.092 3.960 0.132 RESID 74 (Y): C 178.166 178.166 178.142 0.024 RESID 74 (Y): CA 61.458 61.458 62.075 -0.618 RESID 74 (Y): CB 38.778 38.778 38.438 0.340 RESID 74 (Y): H 8.316 8.316 8.390 -0.074 RESID 75 (D): N 118.842 118.842 118.211 0.631 RESID 75 (D): HA 4.423 4.423 4.475 -0.052 RESID 75 (D): C 177.726 177.726 178.088 -0.362 RESID 75 (D): CA 56.177 56.177 57.027 -0.850 RESID 75 (D): CB 40.800 40.800 40.691 0.109 RESID 75 (D): H 8.770 8.770 8.362 0.408 RESID 76 (K): N 118.955 118.955 119.322 -0.367 RESID 76 (K): HA 4.130 4.130 4.135 -0.005 RESID 76 (K): C 177.006 177.006 177.157 -0.151 RESID 76 (K): CA 57.537 57.537 57.347 0.190 RESID 76 (K): CB 33.136 33.136 33.691 -0.554 RESID 76 (K): H 7.610 7.610 7.889 -0.279 N HA C CA CB H RESID 12 (V): -0.283 -0.217 0.175 0.301 1.589 -0.564 RESID 13 (K): -2.859 -0.246 0.512 0.802 0.109 -0.209 RESID 14 (E): 0.737 0.314 0.721 -0.136 1.156 -0.373 RESID 15 (T): 1.704 0.021 0.998 -1.141 1.141 0.165 RESID 16 (T): -2.617 -0.058 0.446 3.282 1.673 0.872 RESID 17 (Y): -1.390 0.074 -0.716 -4.376 -0.983 -0.528 RESID 18 (Y): -2.639 -0.451 -0.029 -1.400 -1.288 -1.084 RESID 19 (D): 0.580 -0.005 1.700 0.214 0.048 -0.526 RESID 20 (V): 0.959 -0.145 -0.250 0.280 0.049 -0.308 RESID 21 (L): -1.523 -0.028 -1.768 -0.147 0.954 -0.769 RESID 22 (G): 1.149 ----- 1.474 0.780 ----- 0.273 RESID 23 (V): -8.041 0.389 0.087 -1.922 -0.698 -0.275 RESID 24 (K): -5.387 -0.318 -0.580 0.585 0.773 -0.158 RESID 25 (P): ----- -1.916 -0.385 -1.443 0.284 ----- RESID 26 (N): -2.186 -0.240 1.036 -0.127 -0.832 -0.931 RESID 27 (A): -1.716 -0.145 2.016 0.574 -0.181 -0.015 RESID 28 (T): 0.342 0.082 -0.328 -0.597 1.288 0.830 RESID 29 (Q): -1.902 0.065 0.433 -0.620 -0.155 0.164 RESID 30 (E): -0.145 -0.102 0.374 0.564 0.167 -0.039 RESID 31 (E): 0.054 -0.187 1.350 0.256 0.445 -0.399 RESID 32 (L): 0.482 -0.060 -1.371 0.731 1.412 -0.152 RESID 33 (K): -0.184 -0.185 -0.482 0.304 0.454 0.356 RESID 34 (K): -0.619 -0.194 0.186 1.259 1.060 0.101 RESID 35 (A): -0.519 0.083 1.059 -0.062 0.517 -0.552 RESID 36 (Y): -2.599 -0.113 -1.066 0.285 0.944 0.655 RESID 37 (R): -1.598 -0.195 0.610 -0.341 -0.310 0.021 RESID 38 (K): -2.580 -0.127 0.291 -0.088 0.289 -0.350 RESID 39 (L): 0.647 -0.154 -0.077 -0.255 0.754 -0.221 RESID 40 (A): 0.462 -0.281 -0.117 -0.097 -0.861 0.716 RESID 41 (L): -1.796 -0.056 -1.395 -0.210 0.420 -0.628 RESID 42 (K): -1.483 -0.213 -0.393 -0.482 0.670 -0.476 RESID 43 (Y): -1.728 0.066 -0.460 0.381 2.029 -0.599 RESID 44 (H): -1.830 -0.553 0.023 -0.526 0.113 0.249 RESID 45 (P): ----- -0.243 -0.628 -0.536 0.198 ----- RESID 46 (D): 1.475 -0.194 -0.119 -0.324 -0.779 2.175 RESID 47 (K): -1.326 0.008 -0.040 -1.355 -0.891 0.035 RESID 48 (N): -1.477 -0.131 -0.933 -0.374 -0.405 -0.304 RESID 49 (P): ----- -0.045 0.168 -0.456 -0.091 ----- RESID 50 (N): -1.237 0.163 -0.762 -0.843 1.383 -0.344 RESID 51 (E): 0.182 0.263 -0.849 -0.584 0.326 -0.178 RESID 52 (G): -0.798 ----- 1.117 0.936 ----- 0.284 RESID 53 (E): 0.837 0.006 0.125 0.010 -0.472 0.476 RESID 54 (K): 1.288 -0.115 0.200 -0.114 -0.657 0.440 RESID 55 (F): -2.739 -0.074 1.147 0.507 -0.405 0.465 RESID 56 (K): 1.983 -0.012 -0.150 -0.203 0.129 0.127 RESID 57 (Q): -0.022 -0.019 0.811 0.308 -0.031 0.155 RESID 58 (I): -1.893 -0.023 -0.935 -0.613 0.701 0.475 RESID 59 (S): 0.996 -0.044 -1.030 0.090 ----- -0.226 RESID 60 (Q): 1.165 -0.577 -1.593 0.105 -0.203 0.209 RESID 61 (A): -2.823 -1.208 -0.766 -0.695 0.186 -0.504 RESID 62 (Y): -3.967 -0.265 -0.261 1.058 1.207 -0.553 RESID 63 (E): 2.742 -0.270 -0.775 0.650 -0.161 0.328 RESID 64 (V): -1.365 -0.266 -1.063 0.933 -0.292 -0.395 RESID 65 (L): -7.706 -0.321 -1.639 -0.773 1.286 -0.848 RESID 66 (S): -0.325 -0.310 -0.918 -0.220 -0.027 -0.004 RESID 67 (D): 1.452 -0.001 -0.602 -0.234 1.145 -0.328 RESID 68 (A): -3.042 -0.062 1.575 0.580 -0.164 -0.119 RESID 69 (K): -1.633 0.136 0.774 -0.668 -0.478 0.132 RESID 70 (K): 2.154 -0.020 0.917 0.445 0.351 -0.456 RESID 71 (R): 2.978 -0.209 -0.667 -0.103 -0.540 0.529 RESID 72 (E): -1.210 -0.046 -0.036 0.100 0.089 -0.055 RESID 73 (L): -2.042 0.057 0.326 -0.429 0.099 -0.423 RESID 74 (Y): 2.801 0.132 0.024 -0.618 0.340 -0.074 RESID 75 (D): 0.631 -0.052 -0.362 -0.850 0.109 0.408 RESID 76 (K): -0.367 -0.005 -0.151 0.190 -0.554 -0.279 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 62 Average Difference: 0.835 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 68 Average Difference: 0.123 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 66 Average Difference: 0.050 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 66 Average Difference: 0.110 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.764 ppm Count: 63 Average Difference: -0.229 +/- 0.734 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 62 Average Difference: 0.058 +/- 0.523 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.567 -0.221 RESID 11 (M): C 175.801 175.801 175.423 0.378 RESID 11 (M): CA 55.614 55.614 53.339 2.275 RESID 11 (M): CB 32.925 32.925 33.062 -0.137 RESID 12 (V): N 121.226 121.226 121.951 -0.725 RESID 12 (V): HA 4.026 4.026 4.025 0.001 RESID 12 (V): C 175.701 175.701 175.826 -0.125 RESID 12 (V): CA 62.188 62.188 62.428 -0.240 RESID 12 (V): CB 32.882 32.882 31.761 1.121 RESID 12 (V): H 7.988 7.988 8.278 -0.290 RESID 13 (K): N 125.255 125.255 128.785 -3.530 RESID 13 (K): HA 4.211 4.211 4.402 -0.191 RESID 13 (K): C 176.121 176.121 175.152 0.969 RESID 13 (K): CA 56.355 56.355 55.792 0.563 RESID 13 (K): CB 33.019 33.019 33.163 -0.143 RESID 13 (K): H 8.281 8.281 8.676 -0.395 RESID 14 (E): N 123.004 123.004 122.565 0.439 RESID 14 (E): HA 4.305 4.305 4.098 0.207 RESID 14 (E): C 176.107 176.107 175.082 1.025 RESID 14 (E): CA 56.343 56.343 56.668 -0.325 RESID 14 (E): CB 30.534 30.534 29.473 1.061 RESID 14 (E): H 8.424 8.424 8.781 -0.357 RESID 15 (T): N 115.895 115.895 117.304 -1.409 RESID 15 (T): HA 4.538 4.538 4.484 0.054 RESID 15 (T): C 175.233 175.233 174.144 1.089 RESID 15 (T): CA 61.981 61.981 62.786 -0.805 RESID 15 (T): CB 69.865 69.865 69.054 0.811 RESID 15 (T): H 8.335 8.335 8.348 -0.013 RESID 16 (T): N 116.992 116.992 120.108 -3.116 RESID 16 (T): HA 4.366 4.366 4.543 -0.177 RESID 16 (T): C 176.090 176.090 175.477 0.613 RESID 16 (T): CA 62.172 62.172 59.929 2.243 RESID 16 (T): CB 71.997 71.997 70.772 1.225 RESID 16 (T): H 8.798 8.798 8.242 0.556 RESID 17 (Y): N 117.617 117.617 119.469 -1.852 RESID 17 (Y): HA 4.329 4.329 4.243 0.086 RESID 17 (Y): C 177.105 177.105 178.084 -0.979 RESID 17 (Y): CA 57.577 57.577 62.358 -4.780 RESID 17 (Y): CB 37.113 37.113 38.046 -0.933 RESID 17 (Y): H 8.292 8.292 9.222 -0.930 RESID 18 (Y): N 115.048 115.048 117.463 -2.415 RESID 18 (Y): HA 3.775 3.775 4.220 -0.445 RESID 18 (Y): C 177.771 177.771 177.806 -0.035 RESID 18 (Y): CA 61.430 61.430 62.989 -1.559 RESID 18 (Y): CB 36.495 36.495 37.808 -1.313 RESID 18 (Y): H 7.047 7.047 8.194 -1.147 RESID 19 (D): N 119.520 119.520 120.365 -0.845 RESID 19 (D): HA 4.406 4.406 4.524 -0.118 RESID 19 (D): C 180.128 180.128 178.870 1.258 RESID 19 (D): CA 57.475 57.475 57.460 0.015 RESID 19 (D): CB 40.659 40.659 40.701 -0.042 RESID 19 (D): H 7.685 7.685 8.338 -0.652 RESID 20 (V): N 119.772 119.772 119.452 0.320 RESID 20 (V): HA 3.608 3.608 3.654 -0.046 RESID 20 (V): C 177.026 177.026 177.222 -0.196 RESID 20 (V): CA 65.840 65.840 65.278 0.562 RESID 20 (V): CB 31.530 31.530 31.903 -0.373 RESID 20 (V): H 8.004 8.004 8.477 -0.473 RESID 21 (L): N 115.252 115.252 115.946 -0.694 RESID 21 (L): HA 4.281 4.281 4.313 -0.032 RESID 21 (L): C 175.757 175.757 177.393 -1.636 RESID 21 (L): CA 54.554 54.554 54.426 0.128 RESID 21 (L): CB 42.869 42.869 41.451 1.418 RESID 21 (L): H 6.847 6.847 7.438 -0.591 RESID 22 (G): N 108.227 108.227 107.301 0.926 RESID 22 (G): C 175.361 175.361 174.305 1.056 RESID 22 (G): CA 46.574 46.574 45.607 0.967 RESID 22 (G): H 7.874 7.874 7.547 0.327 RESID 23 (V): N 110.675 110.675 118.943 -8.268 RESID 23 (V): HA 4.767 4.767 4.461 0.306 RESID 23 (V): C 174.674 174.674 174.615 0.059 RESID 23 (V): CA 58.349 58.349 59.710 -1.361 RESID 23 (V): CB 34.938 34.938 34.819 0.119 RESID 23 (V): H 7.815 7.815 7.992 -0.177 RESID 24 (K): N 119.948 119.948 123.040 -3.092 RESID 24 (K): HA 4.488 4.488 4.675 -0.187 RESID 24 (K): C 175.442 175.442 175.775 -0.333 RESID 24 (K): CA 54.001 54.001 54.568 -0.567 RESID 24 (K): CB 32.197 32.197 32.218 -0.021 RESID 24 (K): H 8.329 8.329 8.414 -0.085 RESID 25 (P): HA 2.421 2.421 4.291 -1.870 RESID 25 (P): C 175.635 175.635 176.791 -1.156 RESID 25 (P): CA 63.362 63.362 64.785 -1.423 RESID 25 (P): CB 31.839 31.839 31.867 -0.028 RESID 26 (N): N 111.739 111.739 114.468 -2.729 RESID 26 (N): HA 4.518 4.518 4.801 -0.283 RESID 26 (N): C 175.820 175.820 175.051 0.769 RESID 26 (N): CA 51.525 51.525 51.857 -0.332 RESID 26 (N): CB 36.829 36.829 38.257 -1.428 RESID 26 (N): H 7.138 7.138 8.233 -1.095 RESID 27 (A): N 122.829 122.829 124.575 -1.746 RESID 27 (A): HA 4.325 4.325 4.782 -0.457 RESID 27 (A): C 178.726 178.726 177.524 1.202 RESID 27 (A): CA 52.961 52.961 52.187 0.774 RESID 27 (A): CB 19.159 19.159 20.315 -1.156 RESID 27 (A): H 7.637 7.637 7.585 0.052 RESID 28 (T): N 113.468 113.468 113.888 -0.420 RESID 28 (T): HA 4.493 4.493 4.446 0.047 RESID 28 (T): C 175.641 175.641 175.482 0.159 RESID 28 (T): CA 60.592 60.592 60.778 -0.186 RESID 28 (T): CB 71.304 71.304 70.968 0.336 RESID 28 (T): H 8.829 8.829 8.167 0.662 RESID 29 (Q): N 119.445 119.445 122.058 -2.613 RESID 29 (Q): HA 4.035 4.035 3.939 0.096 RESID 29 (Q): C 179.117 179.117 178.438 0.679 RESID 29 (Q): CA 59.435 59.435 59.958 -0.523 RESID 29 (Q): CB 27.851 27.851 28.574 -0.723 RESID 29 (Q): H 9.015 9.015 8.800 0.215 RESID 30 (E): N 119.343 119.343 119.220 0.123 RESID 30 (E): HA 4.059 4.059 4.025 0.034 RESID 30 (E): C 179.097 179.097 178.596 0.501 RESID 30 (E): CA 59.847 59.847 59.610 0.237 RESID 30 (E): CB 29.356 29.356 29.369 -0.013 RESID 30 (E): H 8.549 8.549 8.681 -0.132 RESID 31 (E): N 120.562 120.562 120.425 0.137 RESID 31 (E): HA 3.906 3.906 4.091 -0.185 RESID 31 (E): C 180.405 180.405 179.161 1.244 RESID 31 (E): CA 59.592 59.592 59.286 0.306 RESID 31 (E): CB 29.989 29.989 29.582 0.407 RESID 31 (E): H 7.768 7.768 8.045 -0.277 RESID 32 (L): N 120.518 120.518 120.406 0.112 RESID 32 (L): HA 3.963 3.963 3.999 -0.036 RESID 32 (L): C 177.873 177.873 178.993 -1.120 RESID 32 (L): CA 58.593 58.593 57.733 0.860 RESID 32 (L): CB 42.556 42.556 41.131 1.425 RESID 32 (L): H 8.475 8.475 8.681 -0.206 RESID 33 (K): N 119.091 119.091 119.478 -0.387 RESID 33 (K): HA 4.000 4.000 4.186 -0.186 RESID 33 (K): C 178.701 178.701 178.956 -0.255 RESID 33 (K): CA 60.274 60.274 59.849 0.424 RESID 33 (K): CB 32.656 32.656 32.391 0.265 RESID 33 (K): H 8.077 8.077 7.804 0.273 RESID 34 (K): N 118.527 118.527 119.454 -0.927 RESID 34 (K): HA 3.890 3.890 3.998 -0.108 RESID 34 (K): C 179.172 179.172 178.896 0.276 RESID 34 (K): CA 59.927 59.927 59.444 0.483 RESID 34 (K): CB 32.869 32.869 32.323 0.546 RESID 34 (K): H 7.986 7.986 7.921 0.065 RESID 35 (A): N 122.190 122.190 122.555 -0.365 RESID 35 (A): HA 4.116 4.116 4.025 0.091 RESID 35 (A): C 179.982 179.982 178.972 1.010 RESID 35 (A): CA 55.157 55.157 55.213 -0.056 RESID 35 (A): CB 18.773 18.773 18.332 0.441 RESID 35 (A): H 7.917 7.917 8.201 -0.284 RESID 36 (Y): N 117.701 117.701 120.441 -2.740 RESID 36 (Y): HA 3.818 3.818 3.996 -0.178 RESID 36 (Y): C 176.344 176.344 177.494 -1.150 RESID 36 (Y): CA 61.468 61.468 61.296 0.172 RESID 36 (Y): CB 38.890 38.890 38.240 0.649 RESID 36 (Y): H 8.402 8.402 7.952 0.450 RESID 37 (R): N 117.423 117.423 119.074 -1.651 RESID 37 (R): HA 3.481 3.481 3.688 -0.207 RESID 37 (R): C 178.825 178.825 178.255 0.570 RESID 37 (R): CA 59.397 59.397 59.747 -0.350 RESID 37 (R): CB 29.710 29.710 30.049 -0.339 RESID 37 (R): H 8.264 8.264 8.459 -0.195 RESID 38 (K): N 117.247 117.247 119.822 -2.575 RESID 38 (K): HA 3.905 3.905 4.001 -0.096 RESID 38 (K): C 179.444 179.444 179.140 0.304 RESID 38 (K): CA 59.450 59.450 59.419 0.031 RESID 38 (K): CB 32.609 32.609 32.316 0.294 RESID 38 (K): H 7.444 7.444 7.759 -0.315 RESID 39 (L): N 119.901 119.901 119.376 0.525 RESID 39 (L): HA 4.020 4.020 4.087 -0.067 RESID 39 (L): C 178.801 178.801 178.807 -0.006 RESID 39 (L): CA 57.409 57.409 57.642 -0.234 RESID 39 (L): CB 42.388 42.388 41.626 0.762 RESID 39 (L): H 7.707 7.707 8.087 -0.380 RESID 40 (A): N 122.772 122.772 122.031 0.741 RESID 40 (A): HA 3.849 3.849 4.128 -0.279 RESID 40 (A): C 179.446 179.446 179.293 0.153 RESID 40 (A): CA 55.109 55.109 55.103 0.006 RESID 40 (A): CB 17.116 17.116 18.198 -1.082 RESID 40 (A): H 8.931 8.931 8.184 0.747 RESID 41 (L): N 115.299 115.299 117.151 -1.852 RESID 41 (L): HA 3.977 3.977 3.674 0.303 RESID 41 (L): C 178.216 178.216 179.497 -1.281 RESID 41 (L): CA 57.088 57.088 57.234 -0.146 RESID 41 (L): CB 42.162 42.162 41.533 0.629 RESID 41 (L): H 7.133 7.133 7.463 -0.330 RESID 42 (K): N 116.812 116.812 118.704 -1.892 RESID 42 (K): HA 3.925 3.925 3.937 -0.012 RESID 42 (K): C 177.560 177.560 177.917 -0.357 RESID 42 (K): CA 57.885 57.885 58.096 -0.211 RESID 42 (K): CB 33.427 33.427 32.693 0.734 RESID 42 (K): H 7.038 7.038 7.461 -0.423 RESID 43 (Y): N 114.022 114.022 114.673 -0.651 RESID 43 (Y): HA 4.665 4.665 4.574 0.091 RESID 43 (Y): C 173.741 173.741 174.173 -0.432 RESID 43 (Y): CA 56.928 56.928 56.499 0.429 RESID 43 (Y): CB 39.579 39.579 37.671 1.908 RESID 43 (Y): H 7.683 7.683 7.994 -0.311 RESID 44 (H): N 120.947 120.947 122.909 -1.962 RESID 44 (H): HA 3.697 3.697 4.269 -0.572 RESID 44 (H): C 174.925 174.925 174.866 0.059 RESID 44 (H): CA 56.229 56.229 55.253 0.976 RESID 44 (H): CB 30.852 30.852 30.135 0.717 RESID 44 (H): H 7.814 7.814 7.673 0.141 RESID 45 (P): HA 4.131 4.131 4.368 -0.237 RESID 45 (P): C 177.269 177.269 177.032 0.237 RESID 45 (P): CA 64.723 64.723 64.655 0.068 RESID 45 (P): CB 32.070 32.070 31.830 0.240 RESID 46 (D): N 119.127 119.127 114.602 4.525 RESID 46 (D): HA 4.375 4.375 4.373 0.002 RESID 46 (D): C 177.284 177.284 176.678 0.606 RESID 46 (D): CA 56.020 56.020 55.279 0.741 RESID 46 (D): CB 40.221 40.221 40.001 0.220 RESID 46 (D): H 10.040 10.040 8.221 1.819 RESID 47 (K): N 117.416 117.416 119.620 -2.204 RESID 47 (K): HA 4.315 4.315 4.269 0.046 RESID 47 (K): C 176.355 176.355 176.580 -0.225 RESID 47 (K): CA 55.880 55.880 57.359 -1.479 RESID 47 (K): CB 33.778 33.778 34.630 -0.852 RESID 47 (K): H 7.826 7.826 7.479 0.347 RESID 48 (N): N 116.573 116.573 117.958 -1.385 RESID 48 (N): HA 5.021 5.021 5.235 -0.214 RESID 48 (N): C 172.992 172.992 173.950 -0.958 RESID 48 (N): CA 50.467 50.467 50.640 -0.173 RESID 48 (N): CB 39.284 39.284 39.839 -0.555 RESID 48 (N): H 7.956 7.956 8.407 -0.451 RESID 49 (P): HA 4.448 4.448 4.466 -0.018 RESID 49 (P): C 178.030 178.030 178.027 0.003 RESID 49 (P): CA 64.468 64.468 64.724 -0.256 RESID 49 (P): CB 32.173 32.173 32.103 0.070 RESID 50 (N): N 115.567 115.567 116.330 -0.763 RESID 50 (N): HA 4.748 4.748 4.518 0.230 RESID 50 (N): C 176.443 176.443 176.609 -0.166 RESID 50 (N): CA 54.677 54.677 56.154 -1.477 RESID 50 (N): CB 39.014 39.014 37.853 1.161 RESID 50 (N): H 8.398 8.398 8.562 -0.164 RESID 51 (E): N 119.270 119.270 117.735 1.535 RESID 51 (E): HA 4.797 4.797 4.499 0.298 RESID 51 (E): C 176.922 176.922 177.293 -0.371 RESID 51 (E): CA 55.916 55.916 55.860 0.056 RESID 51 (E): CB 29.200 29.200 29.033 0.167 RESID 51 (E): H 7.485 7.485 7.715 -0.230 RESID 52 (G): N 107.541 107.541 108.662 -1.121 RESID 52 (G): C 176.755 176.755 175.938 0.817 RESID 52 (G): CA 47.914 47.914 47.114 0.800 RESID 52 (G): H 8.092 8.092 7.804 0.287 RESID 53 (E): N 121.603 121.603 120.699 0.904 RESID 53 (E): HA 4.065 4.065 4.063 0.002 RESID 53 (E): C 179.052 179.052 179.069 -0.017 RESID 53 (E): CA 59.280 59.280 59.839 -0.559 RESID 53 (E): CB 28.968 28.968 29.092 -0.124 RESID 53 (E): H 8.496 8.496 8.243 0.253 RESID 54 (K): N 120.837 120.837 119.764 1.073 RESID 54 (K): HA 3.923 3.923 4.009 -0.086 RESID 54 (K): C 179.058 179.058 178.969 0.089 RESID 54 (K): CA 58.800 58.800 58.938 -0.138 RESID 54 (K): CB 31.551 31.551 32.141 -0.590 RESID 54 (K): H 7.857 7.857 7.490 0.367 RESID 55 (F): N 118.608 118.608 120.595 -1.987 RESID 55 (F): HA 4.021 4.021 4.120 -0.099 RESID 55 (F): C 178.001 178.001 177.202 0.799 RESID 55 (F): CA 61.911 61.911 60.782 1.129 RESID 55 (F): CB 38.553 38.553 39.024 -0.471 RESID 55 (F): H 8.382 8.382 8.079 0.303 RESID 56 (K): N 120.898 120.898 119.829 1.069 RESID 56 (K): HA 3.828 3.828 3.876 -0.048 RESID 56 (K): C 178.817 178.817 178.532 0.285 RESID 56 (K): CA 59.877 59.877 60.022 -0.145 RESID 56 (K): CB 32.133 32.133 32.111 0.022 RESID 56 (K): H 8.111 8.111 8.046 0.065 RESID 57 (Q): N 118.600 118.600 118.346 0.254 RESID 57 (Q): HA 4.009 4.009 3.960 0.049 RESID 57 (Q): C 179.333 179.333 178.515 0.818 RESID 57 (Q): CA 59.109 59.109 58.662 0.447 RESID 57 (Q): CB 28.595 28.595 28.621 -0.026 RESID 57 (Q): H 7.613 7.613 7.505 0.108 RESID 58 (I): N 118.709 118.709 120.360 -1.651 RESID 58 (I): HA 3.559 3.559 3.553 0.006 RESID 58 (I): C 177.152 177.152 178.069 -0.917 RESID 58 (I): CA 65.068 65.068 65.261 -0.193 RESID 58 (I): CB 38.381 38.381 37.593 0.788 RESID 58 (I): H 8.011 8.011 7.433 0.578 RESID 59 (S): N 116.112 116.112 115.730 0.382 RESID 59 (S): HA 3.948 3.948 3.989 -0.041 RESID 59 (S): C 175.949 175.949 176.865 -0.916 RESID 59 (S): CA 62.315 62.315 62.228 0.087 RESID 59 (S): H 8.030 8.030 8.245 -0.215 RESID 60 (Q): N 122.099 122.099 120.955 1.144 RESID 60 (Q): HA 3.801 3.801 4.017 -0.216 RESID 60 (Q): C 176.942 176.942 178.280 -1.338 RESID 60 (Q): CA 58.762 58.762 58.891 -0.129 RESID 60 (Q): CB 28.498 28.498 28.762 -0.264 RESID 60 (Q): H 7.933 7.933 7.585 0.348 RESID 61 (A): N 119.367 119.367 122.472 -3.105 RESID 61 (A): HA 2.636 2.636 4.104 -1.468 RESID 61 (A): C 178.507 178.507 179.346 -0.839 RESID 61 (A): CA 54.126 54.126 55.000 -0.874 RESID 61 (A): CB 18.462 18.462 18.339 0.123 RESID 61 (A): H 7.354 7.354 7.683 -0.329 RESID 62 (Y): N 115.613 115.613 120.176 -4.563 RESID 62 (Y): HA 3.633 3.633 3.888 -0.255 RESID 62 (Y): C 177.421 177.421 177.333 0.088 RESID 62 (Y): CA 61.676 61.676 61.014 0.662 RESID 62 (Y): CB 39.162 39.162 38.029 1.133 RESID 62 (Y): H 7.994 7.994 8.639 -0.645 RESID 63 (E): N 121.396 121.396 119.540 1.856 RESID 63 (E): HA 3.347 3.347 3.632 -0.285 RESID 63 (E): C 177.687 177.687 179.165 -1.478 RESID 63 (E): CA 59.562 59.562 59.099 0.463 RESID 63 (E): CB 29.115 29.115 28.884 0.231 RESID 63 (E): H 8.151 8.151 7.982 0.169 RESID 64 (V): N 115.850 115.850 117.903 -2.053 RESID 64 (V): HA 3.377 3.377 3.661 -0.284 RESID 64 (V): C 175.925 175.925 177.285 -1.360 RESID 64 (V): CA 65.806 65.806 65.047 0.759 RESID 64 (V): CB 31.786 31.786 31.862 -0.076 RESID 64 (V): H 6.814 6.814 7.271 -0.457 RESID 65 (L): N 111.438 111.438 119.848 -8.410 RESID 65 (L): HA 3.569 3.569 3.862 -0.293 RESID 65 (L): C 177.124 177.124 179.069 -1.945 RESID 65 (L): CA 56.645 56.645 57.425 -0.779 RESID 65 (L): CB 42.589 42.589 40.868 1.721 RESID 65 (L): H 7.398 7.398 8.370 -0.972 RESID 66 (S): N 108.642 108.642 111.993 -3.351 RESID 66 (S): HA 4.028 4.028 4.129 -0.101 RESID 66 (S): C 173.286 173.286 174.029 -0.743 RESID 66 (S): CA 59.232 59.232 59.498 -0.266 RESID 66 (S): CB 63.066 63.066 62.945 0.121 RESID 66 (S): H 7.700 7.700 7.746 -0.046 RESID 67 (D): N 124.276 124.276 120.811 3.465 RESID 67 (D): HA 4.668 4.668 4.697 -0.029 RESID 67 (D): C 174.913 174.913 175.503 -0.590 RESID 67 (D): CA 52.487 52.487 52.682 -0.195 RESID 67 (D): CB 43.218 43.218 42.393 0.825 RESID 67 (D): H 6.879 6.879 7.251 -0.372 RESID 68 (A): N 127.326 127.326 130.761 -3.435 RESID 68 (A): HA 3.853 3.853 3.897 -0.044 RESID 68 (A): C 180.336 180.336 179.007 1.329 RESID 68 (A): CA 55.912 55.912 55.552 0.360 RESID 68 (A): CB 18.645 18.645 18.596 0.049 RESID 68 (A): H 8.693 8.693 8.969 -0.276 RESID 69 (K): N 116.929 116.929 118.442 -1.513 RESID 69 (K): HA 4.162 4.162 4.044 0.118 RESID 69 (K): C 179.515 179.515 178.862 0.653 RESID 69 (K): CA 58.562 58.562 59.468 -0.906 RESID 69 (K): CB 31.840 31.840 32.161 -0.321 RESID 69 (K): H 7.950 7.950 8.304 -0.354 RESID 70 (K): N 121.286 121.286 118.974 2.312 RESID 70 (K): HA 3.960 3.960 3.967 -0.007 RESID 70 (K): C 179.938 179.938 179.111 0.827 RESID 70 (K): CA 60.066 60.066 59.594 0.472 RESID 70 (K): CB 32.695 32.695 32.333 0.362 RESID 70 (K): H 8.184 8.184 8.674 -0.490 RESID 71 (R): N 122.794 122.794 119.893 2.901 RESID 71 (R): HA 3.668 3.668 3.885 -0.217 RESID 71 (R): C 177.356 177.356 178.056 -0.700 RESID 71 (R): CA 60.127 60.127 60.191 -0.064 RESID 71 (R): CB 29.668 29.668 30.227 -0.559 RESID 71 (R): H 9.290 9.290 8.641 0.649 RESID 72 (E): N 118.390 118.390 119.616 -1.226 RESID 72 (E): HA 4.096 4.096 4.168 -0.072 RESID 72 (E): C 179.073 179.073 179.180 -0.107 RESID 72 (E): CA 59.456 59.456 59.243 0.213 RESID 72 (E): CB 29.615 29.615 29.573 0.042 RESID 72 (E): H 7.607 7.607 7.879 -0.272 RESID 73 (L): N 117.921 117.921 120.258 -2.337 RESID 73 (L): HA 4.032 4.032 3.982 0.050 RESID 73 (L): C 179.696 179.696 178.977 0.719 RESID 73 (L): CA 57.597 57.597 57.932 -0.335 RESID 73 (L): CB 41.815 41.815 41.577 0.238 RESID 73 (L): H 7.398 7.398 8.072 -0.674 RESID 74 (Y): N 122.662 122.662 120.619 2.043 RESID 74 (Y): HA 4.092 4.092 4.033 0.059 RESID 74 (Y): C 178.166 178.166 177.538 0.628 RESID 74 (Y): CA 61.458 61.458 61.289 0.169 RESID 74 (Y): CB 38.778 38.778 38.664 0.114 RESID 74 (Y): H 8.316 8.316 8.419 -0.103 RESID 75 (D): N 118.842 118.842 117.527 1.315 RESID 75 (D): HA 4.423 4.423 4.420 0.003 RESID 75 (D): C 177.726 177.726 177.779 -0.053 RESID 75 (D): CA 56.177 56.177 56.725 -0.548 RESID 75 (D): CB 40.800 40.800 40.883 -0.083 RESID 75 (D): H 8.770 8.770 8.181 0.589 RESID 76 (K): N 118.955 118.955 119.234 -0.279 RESID 76 (K): HA 4.130 4.130 4.143 -0.013 RESID 76 (K): C 177.006 177.006 176.845 0.161 RESID 76 (K): CA 57.537 57.537 57.206 0.331 RESID 76 (K): CB 33.136 33.136 33.853 -0.717 RESID 76 (K): H 7.610 7.610 7.883 -0.273 N HA C CA CB H RESID 12 (V): -0.725 0.001 -0.125 -0.240 1.121 -0.290 RESID 13 (K): -3.530 -0.191 0.969 0.563 -0.143 -0.395 RESID 14 (E): 0.439 0.207 1.025 -0.325 1.061 -0.357 RESID 15 (T): -1.409 0.054 1.089 -0.805 0.811 -0.013 RESID 16 (T): -3.116 -0.177 0.613 2.243 1.225 0.556 RESID 17 (Y): -1.852 0.086 -0.979 -4.780 -0.933 -0.930 RESID 18 (Y): -2.415 -0.445 -0.035 -1.559 -1.313 -1.147 RESID 19 (D): -0.845 -0.118 1.258 0.015 -0.042 -0.652 RESID 20 (V): 0.320 -0.046 -0.196 0.562 -0.373 -0.473 RESID 21 (L): -0.694 -0.032 -1.636 0.128 1.418 -0.591 RESID 22 (G): 0.926 ----- 1.056 0.967 ----- 0.327 RESID 23 (V): -8.268 0.306 0.059 -1.361 0.119 -0.177 RESID 24 (K): -3.092 -0.187 -0.333 -0.567 -0.021 -0.085 RESID 25 (P): ----- -1.870 -1.156 -1.423 -0.028 ----- RESID 26 (N): -2.729 -0.283 0.769 -0.332 -1.428 -1.095 RESID 27 (A): -1.746 -0.457 1.202 0.774 -1.156 0.052 RESID 28 (T): -0.420 0.047 0.159 -0.186 0.336 0.662 RESID 29 (Q): -2.613 0.096 0.679 -0.523 -0.723 0.215 RESID 30 (E): 0.123 0.034 0.501 0.237 -0.013 -0.132 RESID 31 (E): 0.137 -0.185 1.244 0.306 0.407 -0.277 RESID 32 (L): 0.112 -0.036 -1.120 0.860 1.425 -0.206 RESID 33 (K): -0.387 -0.186 -0.255 0.424 0.265 0.273 RESID 34 (K): -0.927 -0.108 0.276 0.483 0.546 0.065 RESID 35 (A): -0.365 0.091 1.010 -0.056 0.441 -0.284 RESID 36 (Y): -2.740 -0.178 -1.150 0.172 0.649 0.450 RESID 37 (R): -1.651 -0.207 0.570 -0.350 -0.339 -0.195 RESID 38 (K): -2.575 -0.096 0.304 0.031 0.294 -0.315 RESID 39 (L): 0.525 -0.067 -0.006 -0.234 0.762 -0.380 RESID 40 (A): 0.741 -0.279 0.153 0.006 -1.082 0.747 RESID 41 (L): -1.852 0.303 -1.281 -0.146 0.629 -0.330 RESID 42 (K): -1.892 -0.012 -0.357 -0.211 0.734 -0.423 RESID 43 (Y): -0.651 0.091 -0.432 0.429 1.908 -0.311 RESID 44 (H): -1.962 -0.572 0.059 0.976 0.717 0.141 RESID 45 (P): ----- -0.237 0.237 0.068 0.240 ----- RESID 46 (D): 4.525 0.002 0.606 0.741 0.220 1.819 RESID 47 (K): -2.204 0.046 -0.225 -1.479 -0.852 0.347 RESID 48 (N): -1.385 -0.214 -0.958 -0.173 -0.555 -0.451 RESID 49 (P): ----- -0.018 0.003 -0.256 0.070 ----- RESID 50 (N): -0.763 0.230 -0.166 -1.477 1.161 -0.164 RESID 51 (E): 1.535 0.298 -0.371 0.056 0.167 -0.230 RESID 52 (G): -1.121 ----- 0.817 0.800 ----- 0.287 RESID 53 (E): 0.904 0.002 -0.017 -0.559 -0.124 0.253 RESID 54 (K): 1.073 -0.086 0.089 -0.138 -0.590 0.367 RESID 55 (F): -1.987 -0.099 0.799 1.129 -0.471 0.303 RESID 56 (K): 1.069 -0.048 0.285 -0.145 0.022 0.065 RESID 57 (Q): 0.254 0.049 0.818 0.447 -0.026 0.108 RESID 58 (I): -1.651 0.006 -0.917 -0.193 0.788 0.578 RESID 59 (S): 0.382 -0.041 -0.916 0.087 ----- -0.215 RESID 60 (Q): 1.144 -0.216 -1.338 -0.129 -0.264 0.348 RESID 61 (A): -3.105 -1.468 -0.839 -0.874 0.123 -0.329 RESID 62 (Y): -4.563 -0.255 0.088 0.662 1.133 -0.645 RESID 63 (E): 1.856 -0.285 -1.478 0.463 0.231 0.169 RESID 64 (V): -2.053 -0.284 -1.360 0.759 -0.076 -0.457 RESID 65 (L): -8.410 -0.293 -1.945 -0.779 1.721 -0.972 RESID 66 (S): -3.351 -0.101 -0.743 -0.266 0.121 -0.046 RESID 67 (D): 3.465 -0.029 -0.590 -0.195 0.825 -0.372 RESID 68 (A): -3.435 -0.044 1.329 0.360 0.049 -0.276 RESID 69 (K): -1.513 0.118 0.653 -0.906 -0.321 -0.354 RESID 70 (K): 2.312 -0.007 0.827 0.472 0.362 -0.490 RESID 71 (R): 2.901 -0.217 -0.700 -0.064 -0.559 0.649 RESID 72 (E): -1.226 -0.072 -0.107 0.213 0.042 -0.272 RESID 73 (L): -2.337 0.050 0.719 -0.335 0.238 -0.674 RESID 74 (Y): 2.043 0.059 0.628 0.169 0.114 -0.103 RESID 75 (D): 1.315 0.003 -0.053 -0.548 -0.083 0.589 RESID 76 (K): -0.279 -0.013 0.161 0.331 -0.717 -0.273 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 62 Average Difference: 0.964 +/- 2.290 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 68 Average Difference: 0.103 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 66 Average Difference: 0.005 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 66 Average Difference: 0.052 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 0.729 ppm Count: 63 Average Difference: -0.161 +/- 0.717 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 62 Average Difference: 0.097 +/- 0.498 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.572 -0.226 RESID 11 (M): C 175.801 175.801 174.776 1.025 RESID 11 (M): CA 55.614 55.614 54.259 1.355 RESID 11 (M): CB 32.925 32.925 35.588 -2.663 RESID 12 (V): N 121.226 121.226 120.302 0.924 RESID 12 (V): HA 4.026 4.026 4.240 -0.214 RESID 12 (V): C 175.701 175.701 175.395 0.306 RESID 12 (V): CA 62.188 62.188 61.970 0.218 RESID 12 (V): CB 32.882 32.882 31.997 0.885 RESID 12 (V): H 7.988 7.988 8.337 -0.349 RESID 13 (K): N 125.255 125.255 127.490 -2.235 RESID 13 (K): HA 4.211 4.211 4.426 -0.215 RESID 13 (K): C 176.121 176.121 175.596 0.525 RESID 13 (K): CA 56.355 56.355 55.618 0.737 RESID 13 (K): CB 33.019 33.019 33.147 -0.128 RESID 13 (K): H 8.281 8.281 8.458 -0.177 RESID 14 (E): N 123.004 123.004 123.596 -0.592 RESID 14 (E): HA 4.305 4.305 4.033 0.272 RESID 14 (E): C 176.107 176.107 175.244 0.863 RESID 14 (E): CA 56.343 56.343 56.689 -0.346 RESID 14 (E): CB 30.534 30.534 29.164 1.370 RESID 14 (E): H 8.424 8.424 8.684 -0.260 RESID 15 (T): N 115.895 115.895 117.125 -1.230 RESID 15 (T): HA 4.538 4.538 4.336 0.202 RESID 15 (T): C 175.233 175.233 174.577 0.656 RESID 15 (T): CA 61.981 61.981 62.572 -0.591 RESID 15 (T): CB 69.865 69.865 69.596 0.269 RESID 15 (T): H 8.335 8.335 7.925 0.410 RESID 16 (T): N 116.992 116.992 118.752 -1.760 RESID 16 (T): HA 4.366 4.366 4.476 -0.110 RESID 16 (T): C 176.090 176.090 175.281 0.809 RESID 16 (T): CA 62.172 62.172 60.785 1.387 RESID 16 (T): CB 71.997 71.997 70.791 1.206 RESID 16 (T): H 8.798 8.798 8.128 0.670 RESID 17 (Y): N 117.617 117.617 120.627 -3.010 RESID 17 (Y): HA 4.329 4.329 4.223 0.106 RESID 17 (Y): C 177.105 177.105 178.222 -1.117 RESID 17 (Y): CA 57.577 57.577 62.616 -5.039 RESID 17 (Y): CB 37.113 37.113 37.778 -0.665 RESID 17 (Y): H 8.292 8.292 9.046 -0.754 RESID 18 (Y): N 115.048 115.048 117.493 -2.445 RESID 18 (Y): HA 3.775 3.775 4.226 -0.451 RESID 18 (Y): C 177.771 177.771 177.894 -0.123 RESID 18 (Y): CA 61.430 61.430 60.382 1.048 RESID 18 (Y): CB 36.495 36.495 37.364 -0.869 RESID 18 (Y): H 7.047 7.047 8.586 -1.539 RESID 19 (D): N 119.520 119.520 120.127 -0.607 RESID 19 (D): HA 4.406 4.406 4.396 0.010 RESID 19 (D): C 180.128 180.128 178.667 1.461 RESID 19 (D): CA 57.475 57.475 57.408 0.067 RESID 19 (D): CB 40.659 40.659 40.877 -0.218 RESID 19 (D): H 7.685 7.685 8.097 -0.412 RESID 20 (V): N 119.772 119.772 119.470 0.302 RESID 20 (V): HA 3.608 3.608 3.656 -0.048 RESID 20 (V): C 177.026 177.026 177.587 -0.561 RESID 20 (V): CA 65.840 65.840 65.848 -0.008 RESID 20 (V): CB 31.530 31.530 31.925 -0.395 RESID 20 (V): H 8.004 8.004 8.238 -0.234 RESID 21 (L): N 115.252 115.252 116.276 -1.024 RESID 21 (L): HA 4.281 4.281 4.445 -0.164 RESID 21 (L): C 175.757 175.757 176.998 -1.241 RESID 21 (L): CA 54.554 54.554 54.755 -0.202 RESID 21 (L): CB 42.869 42.869 41.717 1.152 RESID 21 (L): H 6.847 6.847 7.508 -0.661 RESID 22 (G): N 108.227 108.227 107.128 1.099 RESID 22 (G): C 175.361 175.361 174.171 1.190 RESID 22 (G): CA 46.574 46.574 45.562 1.012 RESID 22 (G): H 7.874 7.874 7.295 0.579 RESID 23 (V): N 110.675 110.675 118.286 -7.611 RESID 23 (V): HA 4.767 4.767 4.447 0.320 RESID 23 (V): C 174.674 174.674 174.529 0.145 RESID 23 (V): CA 58.349 58.349 59.686 -1.337 RESID 23 (V): CB 34.938 34.938 34.312 0.626 RESID 23 (V): H 7.815 7.815 7.837 -0.022 RESID 24 (K): N 119.948 119.948 123.564 -3.616 RESID 24 (K): HA 4.488 4.488 4.669 -0.181 RESID 24 (K): C 175.442 175.442 175.888 -0.446 RESID 24 (K): CA 54.001 54.001 54.546 -0.545 RESID 24 (K): CB 32.197 32.197 32.265 -0.068 RESID 24 (K): H 8.329 8.329 8.375 -0.046 RESID 25 (P): HA 2.421 2.421 4.538 -2.117 RESID 25 (P): C 175.635 175.635 176.778 -1.143 RESID 25 (P): CA 63.362 63.362 64.997 -1.635 RESID 25 (P): CB 31.839 31.839 31.903 -0.064 RESID 26 (N): N 111.739 111.739 114.154 -2.415 RESID 26 (N): HA 4.518 4.518 4.808 -0.290 RESID 26 (N): C 175.820 175.820 174.836 0.984 RESID 26 (N): CA 51.525 51.525 52.287 -0.762 RESID 26 (N): CB 36.829 36.829 38.168 -1.339 RESID 26 (N): H 7.138 7.138 8.256 -1.118 RESID 27 (A): N 122.829 122.829 124.172 -1.343 RESID 27 (A): HA 4.325 4.325 4.298 0.027 RESID 27 (A): C 178.726 178.726 176.932 1.794 RESID 27 (A): CA 52.961 52.961 52.381 0.580 RESID 27 (A): CB 19.159 19.159 19.787 -0.628 RESID 27 (A): H 7.637 7.637 7.555 0.082 RESID 28 (T): N 113.468 113.468 114.451 -0.983 RESID 28 (T): HA 4.493 4.493 4.386 0.107 RESID 28 (T): C 175.641 175.641 175.871 -0.230 RESID 28 (T): CA 60.592 60.592 61.570 -0.978 RESID 28 (T): CB 71.304 71.304 71.155 0.149 RESID 28 (T): H 8.829 8.829 8.149 0.680 RESID 29 (Q): N 119.445 119.445 122.315 -2.870 RESID 29 (Q): HA 4.035 4.035 3.963 0.072 RESID 29 (Q): C 179.117 179.117 178.446 0.671 RESID 29 (Q): CA 59.435 59.435 60.519 -1.084 RESID 29 (Q): CB 27.851 27.851 28.470 -0.619 RESID 29 (Q): H 9.015 9.015 8.821 0.194 RESID 30 (E): N 119.343 119.343 118.693 0.650 RESID 30 (E): HA 4.059 4.059 4.088 -0.029 RESID 30 (E): C 179.097 179.097 178.628 0.469 RESID 30 (E): CA 59.847 59.847 59.511 0.336 RESID 30 (E): CB 29.356 29.356 29.276 0.080 RESID 30 (E): H 8.549 8.549 8.537 0.012 RESID 31 (E): N 120.562 120.562 120.711 -0.149 RESID 31 (E): HA 3.906 3.906 4.119 -0.213 RESID 31 (E): C 180.405 180.405 179.047 1.358 RESID 31 (E): CA 59.592 59.592 58.987 0.605 RESID 31 (E): CB 29.989 29.989 29.219 0.770 RESID 31 (E): H 7.768 7.768 8.204 -0.436 RESID 32 (L): N 120.518 120.518 120.003 0.515 RESID 32 (L): HA 3.963 3.963 4.019 -0.056 RESID 32 (L): C 177.873 177.873 179.349 -1.476 RESID 32 (L): CA 58.593 58.593 57.875 0.718 RESID 32 (L): CB 42.556 42.556 41.116 1.440 RESID 32 (L): H 8.475 8.475 8.600 -0.125 RESID 33 (K): N 119.091 119.091 118.881 0.210 RESID 33 (K): HA 4.000 4.000 4.223 -0.223 RESID 33 (K): C 178.701 178.701 178.886 -0.185 RESID 33 (K): CA 60.274 60.274 60.052 0.222 RESID 33 (K): CB 32.656 32.656 32.217 0.439 RESID 33 (K): H 8.077 8.077 7.676 0.401 RESID 34 (K): N 118.527 118.527 120.114 -1.587 RESID 34 (K): HA 3.890 3.890 4.011 -0.121 RESID 34 (K): C 179.172 179.172 178.805 0.367 RESID 34 (K): CA 59.927 59.927 59.442 0.485 RESID 34 (K): CB 32.869 32.869 32.450 0.419 RESID 34 (K): H 7.986 7.986 7.946 0.040 RESID 35 (A): N 122.190 122.190 121.893 0.297 RESID 35 (A): HA 4.116 4.116 4.024 0.092 RESID 35 (A): C 179.982 179.982 179.030 0.952 RESID 35 (A): CA 55.157 55.157 55.246 -0.089 RESID 35 (A): CB 18.773 18.773 18.348 0.425 RESID 35 (A): H 7.917 7.917 8.382 -0.465 RESID 36 (Y): N 117.701 117.701 119.929 -2.228 RESID 36 (Y): HA 3.818 3.818 3.982 -0.164 RESID 36 (Y): C 176.344 176.344 177.685 -1.341 RESID 36 (Y): CA 61.468 61.468 61.300 0.168 RESID 36 (Y): CB 38.890 38.890 38.111 0.779 RESID 36 (Y): H 8.402 8.402 7.816 0.586 RESID 37 (R): N 117.423 117.423 118.038 -0.615 RESID 37 (R): HA 3.481 3.481 3.591 -0.110 RESID 37 (R): C 178.825 178.825 178.352 0.473 RESID 37 (R): CA 59.397 59.397 59.627 -0.230 RESID 37 (R): CB 29.710 29.710 29.900 -0.190 RESID 37 (R): H 8.264 8.264 8.245 0.019 RESID 38 (K): N 117.247 117.247 120.691 -3.444 RESID 38 (K): HA 3.905 3.905 3.974 -0.069 RESID 38 (K): C 179.444 179.444 178.979 0.465 RESID 38 (K): CA 59.450 59.450 59.371 0.079 RESID 38 (K): CB 32.609 32.609 32.315 0.295 RESID 38 (K): H 7.444 7.444 7.576 -0.132 RESID 39 (L): N 119.901 119.901 119.315 0.586 RESID 39 (L): HA 4.020 4.020 4.005 0.015 RESID 39 (L): C 178.801 178.801 178.716 0.085 RESID 39 (L): CA 57.409 57.409 57.508 -0.098 RESID 39 (L): CB 42.388 42.388 41.618 0.770 RESID 39 (L): H 7.707 7.707 7.881 -0.174 RESID 40 (A): N 122.772 122.772 122.270 0.502 RESID 40 (A): HA 3.849 3.849 4.048 -0.199 RESID 40 (A): C 179.446 179.446 179.630 -0.184 RESID 40 (A): CA 55.109 55.109 55.133 -0.024 RESID 40 (A): CB 17.116 17.116 17.868 -0.752 RESID 40 (A): H 8.931 8.931 8.182 0.749 RESID 41 (L): N 115.299 115.299 116.949 -1.650 RESID 41 (L): HA 3.977 3.977 3.750 0.227 RESID 41 (L): C 178.216 178.216 178.589 -0.373 RESID 41 (L): CA 57.088 57.088 56.992 0.096 RESID 41 (L): CB 42.162 42.162 41.482 0.680 RESID 41 (L): H 7.133 7.133 7.326 -0.193 RESID 42 (K): N 116.812 116.812 117.879 -1.067 RESID 42 (K): HA 3.925 3.925 3.877 0.048 RESID 42 (K): C 177.560 177.560 178.104 -0.544 RESID 42 (K): CA 57.885 57.885 58.221 -0.337 RESID 42 (K): CB 33.427 33.427 32.708 0.719 RESID 42 (K): H 7.038 7.038 7.345 -0.307 RESID 43 (Y): N 114.022 114.022 115.384 -1.362 RESID 43 (Y): HA 4.665 4.665 4.648 0.017 RESID 43 (Y): C 173.741 173.741 174.566 -0.825 RESID 43 (Y): CA 56.928 56.928 56.691 0.237 RESID 43 (Y): CB 39.579 39.579 37.853 1.726 RESID 43 (Y): H 7.683 7.683 8.091 -0.408 RESID 44 (H): N 120.947 120.947 117.886 3.061 RESID 44 (H): HA 3.697 3.697 4.208 -0.511 RESID 44 (H): C 174.925 174.925 174.538 0.387 RESID 44 (H): CA 56.229 56.229 53.912 2.317 RESID 44 (H): CB 30.852 30.852 29.702 1.150 RESID 44 (H): H 7.814 7.814 7.443 0.371 RESID 45 (P): HA 4.131 4.131 4.445 -0.314 RESID 45 (P): C 177.269 177.269 177.546 -0.277 RESID 45 (P): CA 64.723 64.723 64.487 0.236 RESID 45 (P): CB 32.070 32.070 31.723 0.347 RESID 46 (D): N 119.127 119.127 117.300 1.827 RESID 46 (D): HA 4.375 4.375 4.363 0.012 RESID 46 (D): C 177.284 177.284 176.806 0.478 RESID 46 (D): CA 56.020 56.020 56.543 -0.523 RESID 46 (D): CB 40.221 40.221 40.385 -0.164 RESID 46 (D): H 10.040 10.040 8.289 1.751 RESID 47 (K): N 117.416 117.416 118.507 -1.091 RESID 47 (K): HA 4.315 4.315 4.160 0.155 RESID 47 (K): C 176.355 176.355 176.513 -0.158 RESID 47 (K): CA 55.880 55.880 56.723 -0.843 RESID 47 (K): CB 33.778 33.778 34.176 -0.398 RESID 47 (K): H 7.826 7.826 7.402 0.424 RESID 48 (N): N 116.573 116.573 117.791 -1.218 RESID 48 (N): HA 5.021 5.021 5.173 -0.152 RESID 48 (N): C 172.992 172.992 174.141 -1.149 RESID 48 (N): CA 50.467 50.467 50.994 -0.527 RESID 48 (N): CB 39.284 39.284 39.377 -0.093 RESID 48 (N): H 7.956 7.956 8.106 -0.150 RESID 49 (P): HA 4.448 4.448 4.340 0.108 RESID 49 (P): C 178.030 178.030 177.802 0.228 RESID 49 (P): CA 64.468 64.468 64.990 -0.522 RESID 49 (P): CB 32.173 32.173 31.941 0.232 RESID 50 (N): N 115.567 115.567 115.832 -0.265 RESID 50 (N): HA 4.748 4.748 4.515 0.233 RESID 50 (N): C 176.443 176.443 176.199 0.244 RESID 50 (N): CA 54.677 54.677 55.473 -0.796 RESID 50 (N): CB 39.014 39.014 37.504 1.510 RESID 50 (N): H 8.398 8.398 8.846 -0.448 RESID 51 (E): N 119.270 119.270 119.150 0.120 RESID 51 (E): HA 4.797 4.797 4.543 0.254 RESID 51 (E): C 176.922 176.922 177.717 -0.795 RESID 51 (E): CA 55.916 55.916 55.861 0.055 RESID 51 (E): CB 29.200 29.200 29.264 -0.064 RESID 51 (E): H 7.485 7.485 7.817 -0.332 RESID 52 (G): N 107.541 107.541 108.876 -1.335 RESID 52 (G): C 176.755 176.755 175.438 1.317 RESID 52 (G): CA 47.914 47.914 47.135 0.779 RESID 52 (G): H 8.092 8.092 8.009 0.083 RESID 53 (E): N 121.603 121.603 120.897 0.706 RESID 53 (E): HA 4.065 4.065 4.060 0.005 RESID 53 (E): C 179.052 179.052 178.489 0.563 RESID 53 (E): CA 59.280 59.280 59.951 -0.671 RESID 53 (E): CB 28.968 28.968 29.368 -0.400 RESID 53 (E): H 8.496 8.496 8.125 0.371 RESID 54 (K): N 120.837 120.837 118.117 2.720 RESID 54 (K): HA 3.923 3.923 3.993 -0.070 RESID 54 (K): C 179.058 179.058 179.004 0.054 RESID 54 (K): CA 58.800 58.800 58.397 0.403 RESID 54 (K): CB 31.551 31.551 31.482 0.069 RESID 54 (K): H 7.857 7.857 7.439 0.418 RESID 55 (F): N 118.608 118.608 121.192 -2.584 RESID 55 (F): HA 4.021 4.021 4.165 -0.144 RESID 55 (F): C 178.001 178.001 177.099 0.902 RESID 55 (F): CA 61.911 61.911 61.628 0.283 RESID 55 (F): CB 38.553 38.553 39.180 -0.627 RESID 55 (F): H 8.382 8.382 8.176 0.206 RESID 56 (K): N 120.898 120.898 119.076 1.822 RESID 56 (K): HA 3.828 3.828 3.863 -0.035 RESID 56 (K): C 178.817 178.817 178.948 -0.131 RESID 56 (K): CA 59.877 59.877 60.157 -0.280 RESID 56 (K): CB 32.133 32.133 32.107 0.026 RESID 56 (K): H 8.111 8.111 8.251 -0.140 RESID 57 (Q): N 118.600 118.600 118.730 -0.130 RESID 57 (Q): HA 4.009 4.009 4.016 -0.007 RESID 57 (Q): C 179.333 179.333 178.776 0.557 RESID 57 (Q): CA 59.109 59.109 58.904 0.205 RESID 57 (Q): CB 28.595 28.595 28.738 -0.143 RESID 57 (Q): H 7.613 7.613 7.528 0.085 RESID 58 (I): N 118.709 118.709 120.653 -1.944 RESID 58 (I): HA 3.559 3.559 3.632 -0.073 RESID 58 (I): C 177.152 177.152 178.027 -0.875 RESID 58 (I): CA 65.068 65.068 65.762 -0.694 RESID 58 (I): CB 38.381 38.381 37.750 0.631 RESID 58 (I): H 8.011 8.011 8.009 0.002 RESID 59 (S): N 116.112 116.112 115.406 0.706 RESID 59 (S): HA 3.948 3.948 3.975 -0.027 RESID 59 (S): C 175.949 175.949 177.035 -1.086 RESID 59 (S): CA 62.315 62.315 62.265 0.050 RESID 59 (S): H 8.030 8.030 8.154 -0.124 RESID 60 (Q): N 122.099 122.099 120.674 1.425 RESID 60 (Q): HA 3.801 3.801 3.961 -0.160 RESID 60 (Q): C 176.942 176.942 178.406 -1.464 RESID 60 (Q): CA 58.762 58.762 58.838 -0.076 RESID 60 (Q): CB 28.498 28.498 28.620 -0.122 RESID 60 (Q): H 7.933 7.933 7.988 -0.055 RESID 61 (A): N 119.367 119.367 122.190 -2.823 RESID 61 (A): HA 2.636 2.636 3.933 -1.297 RESID 61 (A): C 178.507 178.507 179.290 -0.783 RESID 61 (A): CA 54.126 54.126 54.951 -0.825 RESID 61 (A): CB 18.462 18.462 18.358 0.104 RESID 61 (A): H 7.354 7.354 7.808 -0.454 RESID 62 (Y): N 115.613 115.613 120.209 -4.596 RESID 62 (Y): HA 3.633 3.633 3.897 -0.265 RESID 62 (Y): C 177.421 177.421 177.351 0.070 RESID 62 (Y): CA 61.676 61.676 61.044 0.632 RESID 62 (Y): CB 39.162 39.162 37.872 1.290 RESID 62 (Y): H 7.994 7.994 8.682 -0.688 RESID 63 (E): N 121.396 121.396 120.012 1.384 RESID 63 (E): HA 3.347 3.347 3.566 -0.219 RESID 63 (E): C 177.687 177.687 178.958 -1.271 RESID 63 (E): CA 59.562 59.562 59.209 0.353 RESID 63 (E): CB 29.115 29.115 29.404 -0.288 RESID 63 (E): H 8.151 8.151 7.925 0.226 RESID 64 (V): N 115.850 115.850 118.031 -2.181 RESID 64 (V): HA 3.377 3.377 3.618 -0.241 RESID 64 (V): C 175.925 175.925 177.379 -1.454 RESID 64 (V): CA 65.806 65.806 65.186 0.620 RESID 64 (V): CB 31.786 31.786 31.849 -0.063 RESID 64 (V): H 6.814 6.814 7.165 -0.351 RESID 65 (L): N 111.438 111.438 119.342 -7.904 RESID 65 (L): HA 3.569 3.569 3.859 -0.290 RESID 65 (L): C 177.124 177.124 178.693 -1.569 RESID 65 (L): CA 56.645 56.645 57.353 -0.708 RESID 65 (L): CB 42.589 42.589 41.123 1.466 RESID 65 (L): H 7.398 7.398 8.445 -1.047 RESID 66 (S): N 108.642 108.642 110.569 -1.927 RESID 66 (S): HA 4.028 4.028 4.092 -0.064 RESID 66 (S): C 173.286 173.286 174.127 -0.841 RESID 66 (S): CA 59.232 59.232 60.137 -0.905 RESID 66 (S): CB 63.066 63.066 63.029 0.037 RESID 66 (S): H 7.700 7.700 7.694 0.006 RESID 67 (D): N 124.276 124.276 121.180 3.096 RESID 67 (D): HA 4.668 4.668 4.777 -0.109 RESID 67 (D): C 174.913 174.913 175.376 -0.463 RESID 67 (D): CA 52.487 52.487 52.645 -0.158 RESID 67 (D): CB 43.218 43.218 42.629 0.589 RESID 67 (D): H 6.879 6.879 7.286 -0.407 RESID 68 (A): N 127.326 127.326 131.072 -3.746 RESID 68 (A): HA 3.853 3.853 3.905 -0.052 RESID 68 (A): C 180.336 180.336 178.755 1.581 RESID 68 (A): CA 55.912 55.912 55.661 0.251 RESID 68 (A): CB 18.645 18.645 18.853 -0.208 RESID 68 (A): H 8.693 8.693 8.780 -0.087 RESID 69 (K): N 116.929 116.929 117.118 -0.189 RESID 69 (K): HA 4.162 4.162 4.031 0.131 RESID 69 (K): C 179.515 179.515 178.354 1.161 RESID 69 (K): CA 58.562 58.562 59.377 -0.815 RESID 69 (K): CB 31.840 31.840 32.236 -0.396 RESID 69 (K): H 7.950 7.950 8.184 -0.234 RESID 70 (K): N 121.286 121.286 119.265 2.021 RESID 70 (K): HA 3.960 3.960 3.951 0.009 RESID 70 (K): C 179.938 179.938 178.982 0.956 RESID 70 (K): CA 60.066 60.066 59.560 0.506 RESID 70 (K): CB 32.695 32.695 32.310 0.385 RESID 70 (K): H 8.184 8.184 8.165 0.019 RESID 71 (R): N 122.794 122.794 119.709 3.085 RESID 71 (R): HA 3.668 3.668 3.884 -0.216 RESID 71 (R): C 177.356 177.356 178.139 -0.783 RESID 71 (R): CA 60.127 60.127 60.237 -0.110 RESID 71 (R): CB 29.668 29.668 30.203 -0.535 RESID 71 (R): H 9.290 9.290 8.636 0.654 RESID 72 (E): N 118.390 118.390 119.620 -1.230 RESID 72 (E): HA 4.096 4.096 4.133 -0.037 RESID 72 (E): C 179.073 179.073 179.079 -0.006 RESID 72 (E): CA 59.456 59.456 59.318 0.138 RESID 72 (E): CB 29.615 29.615 29.590 0.025 RESID 72 (E): H 7.607 7.607 7.797 -0.190 RESID 73 (L): N 117.921 117.921 120.142 -2.221 RESID 73 (L): HA 4.032 4.032 3.999 0.033 RESID 73 (L): C 179.696 179.696 179.081 0.615 RESID 73 (L): CA 57.597 57.597 57.846 -0.249 RESID 73 (L): CB 41.815 41.815 41.741 0.074 RESID 73 (L): H 7.398 7.398 7.782 -0.384 RESID 74 (Y): N 122.662 122.662 119.877 2.785 RESID 74 (Y): HA 4.092 4.092 4.012 0.080 RESID 74 (Y): C 178.166 178.166 177.596 0.570 RESID 74 (Y): CA 61.458 61.458 61.562 -0.104 RESID 74 (Y): CB 38.778 38.778 38.478 0.300 RESID 74 (Y): H 8.316 8.316 8.647 -0.331 RESID 75 (D): N 118.842 118.842 117.980 0.862 RESID 75 (D): HA 4.423 4.423 4.468 -0.045 RESID 75 (D): C 177.726 177.726 177.994 -0.268 RESID 75 (D): CA 56.177 56.177 56.486 -0.309 RESID 75 (D): CB 40.800 40.800 41.091 -0.291 RESID 75 (D): H 8.770 8.770 8.200 0.570 RESID 76 (K): N 118.955 118.955 118.754 0.201 RESID 76 (K): HA 4.130 4.130 4.123 0.007 RESID 76 (K): C 177.006 177.006 176.891 0.115 RESID 76 (K): CA 57.537 57.537 57.304 0.232 RESID 76 (K): CB 33.136 33.136 33.340 -0.204 RESID 76 (K): H 7.610 7.610 7.728 -0.118 N HA C CA CB H RESID 12 (V): 0.924 -0.214 0.306 0.218 0.885 -0.349 RESID 13 (K): -2.235 -0.215 0.525 0.737 -0.128 -0.177 RESID 14 (E): -0.592 0.272 0.863 -0.346 1.370 -0.260 RESID 15 (T): -1.230 0.202 0.656 -0.591 0.269 0.410 RESID 16 (T): -1.760 -0.110 0.809 1.387 1.206 0.670 RESID 17 (Y): -3.010 0.106 -1.117 -5.039 -0.665 -0.754 RESID 18 (Y): -2.445 -0.451 -0.123 1.048 -0.869 -1.539 RESID 19 (D): -0.607 0.010 1.461 0.067 -0.218 -0.412 RESID 20 (V): 0.302 -0.048 -0.561 -0.008 -0.395 -0.234 RESID 21 (L): -1.024 -0.164 -1.241 -0.202 1.152 -0.661 RESID 22 (G): 1.099 ----- 1.190 1.012 ----- 0.579 RESID 23 (V): -7.611 0.320 0.145 -1.337 0.626 -0.022 RESID 24 (K): -3.616 -0.181 -0.446 -0.545 -0.068 -0.046 RESID 25 (P): ----- -2.117 -1.143 -1.635 -0.064 ----- RESID 26 (N): -2.415 -0.290 0.984 -0.762 -1.339 -1.118 RESID 27 (A): -1.343 0.027 1.794 0.580 -0.628 0.082 RESID 28 (T): -0.983 0.107 -0.230 -0.978 0.149 0.680 RESID 29 (Q): -2.870 0.072 0.671 -1.084 -0.619 0.194 RESID 30 (E): 0.650 -0.029 0.469 0.336 0.080 0.012 RESID 31 (E): -0.149 -0.213 1.358 0.605 0.770 -0.436 RESID 32 (L): 0.515 -0.056 -1.476 0.718 1.440 -0.125 RESID 33 (K): 0.210 -0.223 -0.185 0.222 0.439 0.401 RESID 34 (K): -1.587 -0.121 0.367 0.485 0.419 0.040 RESID 35 (A): 0.297 0.092 0.952 -0.089 0.425 -0.465 RESID 36 (Y): -2.228 -0.164 -1.341 0.168 0.779 0.586 RESID 37 (R): -0.615 -0.110 0.473 -0.230 -0.190 0.019 RESID 38 (K): -3.444 -0.069 0.465 0.079 0.295 -0.132 RESID 39 (L): 0.586 0.015 0.085 -0.098 0.770 -0.174 RESID 40 (A): 0.502 -0.199 -0.184 -0.024 -0.752 0.749 RESID 41 (L): -1.650 0.227 -0.373 0.096 0.680 -0.193 RESID 42 (K): -1.067 0.048 -0.544 -0.337 0.719 -0.307 RESID 43 (Y): -1.362 0.017 -0.825 0.237 1.726 -0.408 RESID 44 (H): 3.061 -0.511 0.387 2.317 1.150 0.371 RESID 45 (P): ----- -0.314 -0.277 0.236 0.347 ----- RESID 46 (D): 1.827 0.012 0.478 -0.523 -0.164 1.751 RESID 47 (K): -1.091 0.155 -0.158 -0.843 -0.398 0.424 RESID 48 (N): -1.218 -0.152 -1.149 -0.527 -0.093 -0.150 RESID 49 (P): ----- 0.108 0.228 -0.522 0.232 ----- RESID 50 (N): -0.265 0.233 0.244 -0.796 1.510 -0.448 RESID 51 (E): 0.120 0.254 -0.795 0.055 -0.064 -0.332 RESID 52 (G): -1.335 ----- 1.317 0.779 ----- 0.083 RESID 53 (E): 0.706 0.005 0.563 -0.671 -0.400 0.371 RESID 54 (K): 2.720 -0.070 0.054 0.403 0.069 0.418 RESID 55 (F): -2.584 -0.144 0.902 0.283 -0.627 0.206 RESID 56 (K): 1.822 -0.035 -0.131 -0.280 0.026 -0.140 RESID 57 (Q): -0.130 -0.007 0.557 0.205 -0.143 0.085 RESID 58 (I): -1.944 -0.073 -0.875 -0.694 0.631 0.002 RESID 59 (S): 0.706 -0.027 -1.086 0.050 ----- -0.124 RESID 60 (Q): 1.425 -0.160 -1.464 -0.076 -0.122 -0.055 RESID 61 (A): -2.823 -1.297 -0.783 -0.825 0.104 -0.454 RESID 62 (Y): -4.596 -0.265 0.070 0.632 1.290 -0.688 RESID 63 (E): 1.384 -0.219 -1.271 0.353 -0.288 0.226 RESID 64 (V): -2.181 -0.241 -1.454 0.620 -0.063 -0.351 RESID 65 (L): -7.904 -0.290 -1.569 -0.708 1.466 -1.047 RESID 66 (S): -1.927 -0.064 -0.841 -0.905 0.037 0.006 RESID 67 (D): 3.096 -0.109 -0.463 -0.158 0.589 -0.407 RESID 68 (A): -3.746 -0.052 1.581 0.251 -0.208 -0.087 RESID 69 (K): -0.189 0.131 1.161 -0.815 -0.396 -0.234 RESID 70 (K): 2.021 0.009 0.956 0.506 0.385 0.019 RESID 71 (R): 3.085 -0.216 -0.783 -0.110 -0.535 0.654 RESID 72 (E): -1.230 -0.037 -0.006 0.138 0.025 -0.190 RESID 73 (L): -2.221 0.033 0.615 -0.249 0.074 -0.384 RESID 74 (Y): 2.785 0.080 0.570 -0.104 0.300 -0.331 RESID 75 (D): 0.862 -0.045 -0.268 -0.309 -0.291 0.570 RESID 76 (K): 0.201 0.007 0.115 0.232 -0.204 -0.118 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 62 Average Difference: 0.779 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 68 Average Difference: 0.094 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 66 Average Difference: -0.019 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 66 Average Difference: 0.091 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 0.758 ppm Count: 63 Average Difference: -0.156 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 62 Average Difference: 0.060 +/- 0.504 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.319 0.027 RESID 11 (M): C 175.801 175.801 175.769 0.032 RESID 11 (M): CA 55.614 55.614 54.497 1.117 RESID 11 (M): CB 32.925 32.925 34.047 -1.122 RESID 12 (V): N 121.226 121.226 124.975 -3.749 RESID 12 (V): HA 4.026 4.026 4.000 0.026 RESID 12 (V): C 175.701 175.701 175.895 -0.194 RESID 12 (V): CA 62.188 62.188 63.181 -0.993 RESID 12 (V): CB 32.882 32.882 30.660 2.222 RESID 12 (V): H 7.988 7.988 8.494 -0.506 RESID 13 (K): N 125.255 125.255 127.931 -2.676 RESID 13 (K): HA 4.211 4.211 4.447 -0.236 RESID 13 (K): C 176.121 176.121 176.236 -0.115 RESID 13 (K): CA 56.355 56.355 56.520 -0.165 RESID 13 (K): CB 33.019 33.019 33.986 -0.967 RESID 13 (K): H 8.281 8.281 8.790 -0.509 RESID 14 (E): N 123.004 123.004 120.366 2.638 RESID 14 (E): HA 4.305 4.305 4.468 -0.163 RESID 14 (E): C 176.107 176.107 174.768 1.339 RESID 14 (E): CA 56.343 56.343 56.864 -0.521 RESID 14 (E): CB 30.534 30.534 30.797 -0.262 RESID 14 (E): H 8.424 8.424 8.194 0.230 RESID 15 (T): N 115.895 115.895 120.076 -4.181 RESID 15 (T): HA 4.538 4.538 4.698 -0.160 RESID 15 (T): C 175.233 175.233 172.913 2.320 RESID 15 (T): CA 61.981 61.981 61.372 0.609 RESID 15 (T): CB 69.865 69.865 70.240 -0.375 RESID 15 (T): H 8.335 8.335 8.245 0.090 RESID 16 (T): N 116.992 116.992 116.186 0.806 RESID 16 (T): HA 4.366 4.366 4.377 -0.011 RESID 16 (T): C 176.090 176.090 174.100 1.990 RESID 16 (T): CA 62.172 62.172 60.072 2.100 RESID 16 (T): CB 71.997 71.997 70.502 1.495 RESID 16 (T): H 8.798 8.798 8.142 0.656 RESID 17 (Y): N 117.617 117.617 120.101 -2.484 RESID 17 (Y): HA 4.329 4.329 4.252 0.077 RESID 17 (Y): C 177.105 177.105 177.860 -0.755 RESID 17 (Y): CA 57.577 57.577 61.193 -3.616 RESID 17 (Y): CB 37.113 37.113 37.853 -0.741 RESID 17 (Y): H 8.292 8.292 8.540 -0.248 RESID 18 (Y): N 115.048 115.048 117.965 -2.917 RESID 18 (Y): HA 3.775 3.775 4.333 -0.558 RESID 18 (Y): C 177.771 177.771 177.811 -0.040 RESID 18 (Y): CA 61.430 61.430 59.227 2.203 RESID 18 (Y): CB 36.495 36.495 37.337 -0.842 RESID 18 (Y): H 7.047 7.047 7.801 -0.754 RESID 19 (D): N 119.520 119.520 119.556 -0.036 RESID 19 (D): HA 4.406 4.406 4.385 0.021 RESID 19 (D): C 180.128 180.128 178.643 1.485 RESID 19 (D): CA 57.475 57.475 57.355 0.120 RESID 19 (D): CB 40.659 40.659 40.768 -0.109 RESID 19 (D): H 7.685 7.685 7.625 0.060 RESID 20 (V): N 119.772 119.772 119.915 -0.143 RESID 20 (V): HA 3.608 3.608 3.730 -0.122 RESID 20 (V): C 177.026 177.026 177.189 -0.163 RESID 20 (V): CA 65.840 65.840 66.127 -0.287 RESID 20 (V): CB 31.530 31.530 31.987 -0.457 RESID 20 (V): H 8.004 8.004 8.288 -0.284 RESID 21 (L): N 115.252 115.252 116.440 -1.188 RESID 21 (L): HA 4.281 4.281 4.333 -0.052 RESID 21 (L): C 175.757 175.757 176.753 -0.996 RESID 21 (L): CA 54.554 54.554 54.514 0.040 RESID 21 (L): CB 42.869 42.869 42.704 0.165 RESID 21 (L): H 6.847 6.847 7.784 -0.937 RESID 22 (G): N 108.227 108.227 107.441 0.786 RESID 22 (G): C 175.361 175.361 174.242 1.119 RESID 22 (G): CA 46.574 46.574 45.922 0.652 RESID 22 (G): H 7.874 7.874 7.516 0.358 RESID 23 (V): N 110.675 110.675 118.385 -7.710 RESID 23 (V): HA 4.767 4.767 4.355 0.412 RESID 23 (V): C 174.674 174.674 174.136 0.538 RESID 23 (V): CA 58.349 58.349 59.974 -1.625 RESID 23 (V): CB 34.938 34.938 34.843 0.095 RESID 23 (V): H 7.815 7.815 8.094 -0.279 RESID 24 (K): N 119.948 119.948 123.169 -3.221 RESID 24 (K): HA 4.488 4.488 4.616 -0.128 RESID 24 (K): C 175.442 175.442 175.524 -0.082 RESID 24 (K): CA 54.001 54.001 53.671 0.330 RESID 24 (K): CB 32.197 32.197 31.817 0.380 RESID 24 (K): H 8.329 8.329 8.240 0.089 RESID 25 (P): HA 2.421 2.421 4.019 -1.598 RESID 25 (P): C 175.635 175.635 176.996 -1.361 RESID 25 (P): CA 63.362 63.362 64.695 -1.333 RESID 25 (P): CB 31.839 31.839 32.072 -0.233 RESID 26 (N): N 111.739 111.739 113.903 -2.164 RESID 26 (N): HA 4.518 4.518 4.672 -0.154 RESID 26 (N): C 175.820 175.820 175.226 0.594 RESID 26 (N): CA 51.525 51.525 51.930 -0.405 RESID 26 (N): CB 36.829 36.829 38.414 -1.585 RESID 26 (N): H 7.138 7.138 8.104 -0.966 RESID 27 (A): N 122.829 122.829 124.269 -1.440 RESID 27 (A): HA 4.325 4.325 4.273 0.052 RESID 27 (A): C 178.726 178.726 176.817 1.909 RESID 27 (A): CA 52.961 52.961 52.088 0.873 RESID 27 (A): CB 19.159 19.159 19.548 -0.389 RESID 27 (A): H 7.637 7.637 7.320 0.317 RESID 28 (T): N 113.468 113.468 114.209 -0.741 RESID 28 (T): HA 4.493 4.493 4.316 0.177 RESID 28 (T): C 175.641 175.641 175.760 -0.119 RESID 28 (T): CA 60.592 60.592 61.158 -0.566 RESID 28 (T): CB 71.304 71.304 70.400 0.904 RESID 28 (T): H 8.829 8.829 8.050 0.779 RESID 29 (Q): N 119.445 119.445 122.188 -2.743 RESID 29 (Q): HA 4.035 4.035 3.931 0.104 RESID 29 (Q): C 179.117 179.117 178.324 0.793 RESID 29 (Q): CA 59.435 59.435 60.285 -0.850 RESID 29 (Q): CB 27.851 27.851 28.326 -0.475 RESID 29 (Q): H 9.015 9.015 8.795 0.220 RESID 30 (E): N 119.343 119.343 118.706 0.637 RESID 30 (E): HA 4.059 4.059 4.086 -0.027 RESID 30 (E): C 179.097 179.097 178.624 0.473 RESID 30 (E): CA 59.847 59.847 59.564 0.283 RESID 30 (E): CB 29.356 29.356 29.250 0.106 RESID 30 (E): H 8.549 8.549 8.559 -0.010 RESID 31 (E): N 120.562 120.562 120.660 -0.098 RESID 31 (E): HA 3.906 3.906 4.112 -0.206 RESID 31 (E): C 180.405 180.405 179.052 1.353 RESID 31 (E): CA 59.592 59.592 59.030 0.562 RESID 31 (E): CB 29.989 29.989 29.217 0.772 RESID 31 (E): H 7.768 7.768 8.250 -0.482 RESID 32 (L): N 120.518 120.518 120.434 0.084 RESID 32 (L): HA 3.963 3.963 4.029 -0.066 RESID 32 (L): C 177.873 177.873 179.094 -1.221 RESID 32 (L): CA 58.593 58.593 57.898 0.695 RESID 32 (L): CB 42.556 42.556 41.248 1.308 RESID 32 (L): H 8.475 8.475 8.550 -0.075 RESID 33 (K): N 119.091 119.091 119.405 -0.314 RESID 33 (K): HA 4.000 4.000 4.206 -0.206 RESID 33 (K): C 178.701 178.701 178.763 -0.062 RESID 33 (K): CA 60.274 60.274 59.958 0.316 RESID 33 (K): CB 32.656 32.656 32.424 0.232 RESID 33 (K): H 8.077 8.077 7.799 0.278 RESID 34 (K): N 118.527 118.527 119.689 -1.162 RESID 34 (K): HA 3.890 3.890 4.060 -0.170 RESID 34 (K): C 179.172 179.172 178.778 0.394 RESID 34 (K): CA 59.927 59.927 59.502 0.425 RESID 34 (K): CB 32.869 32.869 32.472 0.397 RESID 34 (K): H 7.986 7.986 8.150 -0.164 RESID 35 (A): N 122.190 122.190 122.105 0.085 RESID 35 (A): HA 4.116 4.116 4.047 0.069 RESID 35 (A): C 179.982 179.982 178.995 0.987 RESID 35 (A): CA 55.157 55.157 55.346 -0.188 RESID 35 (A): CB 18.773 18.773 18.363 0.410 RESID 35 (A): H 7.917 7.917 8.438 -0.521 RESID 36 (Y): N 117.701 117.701 120.559 -2.858 RESID 36 (Y): HA 3.818 3.818 4.074 -0.256 RESID 36 (Y): C 176.344 176.344 177.578 -1.234 RESID 36 (Y): CA 61.468 61.468 61.552 -0.084 RESID 36 (Y): CB 38.890 38.890 38.487 0.403 RESID 36 (Y): H 8.402 8.402 8.005 0.397 RESID 37 (R): N 117.423 117.423 119.033 -1.610 RESID 37 (R): HA 3.481 3.481 3.715 -0.234 RESID 37 (R): C 178.825 178.825 178.322 0.503 RESID 37 (R): CA 59.397 59.397 59.637 -0.240 RESID 37 (R): CB 29.710 29.710 30.087 -0.377 RESID 37 (R): H 8.264 8.264 8.492 -0.228 RESID 38 (K): N 117.247 117.247 120.051 -2.804 RESID 38 (K): HA 3.905 3.905 4.045 -0.140 RESID 38 (K): C 179.444 179.444 179.190 0.254 RESID 38 (K): CA 59.450 59.450 59.516 -0.066 RESID 38 (K): CB 32.609 32.609 32.384 0.225 RESID 38 (K): H 7.444 7.444 7.798 -0.354 RESID 39 (L): N 119.901 119.901 119.259 0.642 RESID 39 (L): HA 4.020 4.020 4.205 -0.185 RESID 39 (L): C 178.801 178.801 178.888 -0.087 RESID 39 (L): CA 57.409 57.409 57.623 -0.214 RESID 39 (L): CB 42.388 42.388 41.680 0.708 RESID 39 (L): H 7.707 7.707 8.290 -0.583 RESID 40 (A): N 122.772 122.772 122.282 0.490 RESID 40 (A): HA 3.849 3.849 4.197 -0.348 RESID 40 (A): C 179.446 179.446 179.264 0.182 RESID 40 (A): CA 55.109 55.109 55.152 -0.043 RESID 40 (A): CB 17.116 17.116 17.975 -0.859 RESID 40 (A): H 8.931 8.931 8.157 0.774 RESID 41 (L): N 115.299 115.299 117.422 -2.123 RESID 41 (L): HA 3.977 3.977 3.921 0.056 RESID 41 (L): C 178.216 178.216 179.491 -1.275 RESID 41 (L): CA 57.088 57.088 57.291 -0.203 RESID 41 (L): CB 42.162 42.162 41.847 0.315 RESID 41 (L): H 7.133 7.133 7.540 -0.407 RESID 42 (K): N 116.812 116.812 118.392 -1.580 RESID 42 (K): HA 3.925 3.925 4.075 -0.150 RESID 42 (K): C 177.560 177.560 178.119 -0.559 RESID 42 (K): CA 57.885 57.885 58.415 -0.530 RESID 42 (K): CB 33.427 33.427 32.693 0.734 RESID 42 (K): H 7.038 7.038 7.485 -0.447 RESID 43 (Y): N 114.022 114.022 114.200 -0.178 RESID 43 (Y): HA 4.665 4.665 4.626 0.039 RESID 43 (Y): C 173.741 173.741 174.521 -0.780 RESID 43 (Y): CA 56.928 56.928 57.048 -0.120 RESID 43 (Y): CB 39.579 39.579 38.302 1.277 RESID 43 (Y): H 7.683 7.683 8.125 -0.442 RESID 44 (H): N 120.947 120.947 123.239 -2.292 RESID 44 (H): HA 3.697 3.697 4.220 -0.523 RESID 44 (H): C 174.925 174.925 174.467 0.458 RESID 44 (H): CA 56.229 56.229 55.462 0.768 RESID 44 (H): CB 30.852 30.852 30.311 0.541 RESID 44 (H): H 7.814 7.814 7.472 0.342 RESID 45 (P): HA 4.131 4.131 4.377 -0.246 RESID 45 (P): C 177.269 177.269 177.095 0.174 RESID 45 (P): CA 64.723 64.723 64.973 -0.250 RESID 45 (P): CB 32.070 32.070 31.716 0.354 RESID 46 (D): N 119.127 119.127 115.592 3.535 RESID 46 (D): HA 4.375 4.375 4.287 0.088 RESID 46 (D): C 177.284 177.284 176.681 0.603 RESID 46 (D): CA 56.020 56.020 56.082 -0.062 RESID 46 (D): CB 40.221 40.221 40.208 0.013 RESID 46 (D): H 10.040 10.040 7.552 2.488 RESID 47 (K): N 117.416 117.416 119.152 -1.736 RESID 47 (K): HA 4.315 4.315 4.273 0.042 RESID 47 (K): C 176.355 176.355 176.371 -0.016 RESID 47 (K): CA 55.880 55.880 57.429 -1.549 RESID 47 (K): CB 33.778 33.778 34.712 -0.934 RESID 47 (K): H 7.826 7.826 7.410 0.416 RESID 48 (N): N 116.573 116.573 118.939 -2.366 RESID 48 (N): HA 5.021 5.021 5.164 -0.143 RESID 48 (N): C 172.992 172.992 173.647 -0.655 RESID 48 (N): CA 50.467 50.467 50.620 -0.153 RESID 48 (N): CB 39.284 39.284 38.949 0.335 RESID 48 (N): H 7.956 7.956 8.280 -0.324 RESID 49 (P): HA 4.448 4.448 4.311 0.137 RESID 49 (P): C 178.030 178.030 177.770 0.260 RESID 49 (P): CA 64.468 64.468 65.145 -0.677 RESID 49 (P): CB 32.173 32.173 31.936 0.237 RESID 50 (N): N 115.567 115.567 114.092 1.475 RESID 50 (N): HA 4.748 4.748 4.638 0.111 RESID 50 (N): C 176.443 176.443 176.280 0.163 RESID 50 (N): CA 54.677 54.677 54.828 -0.151 RESID 50 (N): CB 39.014 39.014 37.538 1.476 RESID 50 (N): H 8.398 8.398 8.680 -0.282 RESID 51 (E): N 119.270 119.270 117.972 1.298 RESID 51 (E): HA 4.797 4.797 4.674 0.123 RESID 51 (E): C 176.922 176.922 177.823 -0.901 RESID 51 (E): CA 55.916 55.916 55.928 -0.013 RESID 51 (E): CB 29.200 29.200 29.680 -0.480 RESID 51 (E): H 7.485 7.485 8.073 -0.588 RESID 52 (G): N 107.541 107.541 108.873 -1.332 RESID 52 (G): C 176.755 176.755 175.578 1.177 RESID 52 (G): CA 47.914 47.914 47.245 0.669 RESID 52 (G): H 8.092 8.092 7.733 0.359 RESID 53 (E): N 121.603 121.603 120.713 0.890 RESID 53 (E): HA 4.065 4.065 4.112 -0.047 RESID 53 (E): C 179.052 179.052 178.656 0.396 RESID 53 (E): CA 59.280 59.280 59.700 -0.420 RESID 53 (E): CB 28.968 28.968 29.279 -0.311 RESID 53 (E): H 8.496 8.496 8.441 0.055 RESID 54 (K): N 120.837 120.837 118.959 1.878 RESID 54 (K): HA 3.923 3.923 4.242 -0.319 RESID 54 (K): C 179.058 179.058 179.198 -0.140 RESID 54 (K): CA 58.800 58.800 58.527 0.273 RESID 54 (K): CB 31.551 31.551 31.853 -0.302 RESID 54 (K): H 7.857 7.857 7.656 0.201 RESID 55 (F): N 118.608 118.608 120.792 -2.184 RESID 55 (F): HA 4.021 4.021 4.136 -0.115 RESID 55 (F): C 178.001 178.001 176.943 1.058 RESID 55 (F): CA 61.911 61.911 61.096 0.815 RESID 55 (F): CB 38.553 38.553 39.227 -0.674 RESID 55 (F): H 8.382 8.382 8.328 0.054 RESID 56 (K): N 120.898 120.898 119.765 1.133 RESID 56 (K): HA 3.828 3.828 3.871 -0.043 RESID 56 (K): C 178.817 178.817 178.609 0.208 RESID 56 (K): CA 59.877 59.877 60.394 -0.517 RESID 56 (K): CB 32.133 32.133 32.042 0.091 RESID 56 (K): H 8.111 8.111 8.078 0.033 RESID 57 (Q): N 118.600 118.600 118.148 0.452 RESID 57 (Q): HA 4.009 4.009 4.077 -0.068 RESID 57 (Q): C 179.333 179.333 178.656 0.677 RESID 57 (Q): CA 59.109 59.109 58.780 0.329 RESID 57 (Q): CB 28.595 28.595 28.596 -0.002 RESID 57 (Q): H 7.613 7.613 7.610 0.003 RESID 58 (I): N 118.709 118.709 120.756 -2.047 RESID 58 (I): HA 3.559 3.559 3.589 -0.030 RESID 58 (I): C 177.152 177.152 177.973 -0.821 RESID 58 (I): CA 65.068 65.068 65.693 -0.625 RESID 58 (I): CB 38.381 38.381 37.574 0.807 RESID 58 (I): H 8.011 8.011 7.553 0.458 RESID 59 (S): N 116.112 116.112 115.123 0.989 RESID 59 (S): HA 3.948 3.948 4.011 -0.063 RESID 59 (S): C 175.949 175.949 176.889 -0.940 RESID 59 (S): CA 62.315 62.315 61.741 0.574 RESID 59 (S): H 8.030 8.030 8.190 -0.160 RESID 60 (Q): N 122.099 122.099 120.552 1.547 RESID 60 (Q): HA 3.801 3.801 3.887 -0.086 RESID 60 (Q): C 176.942 176.942 177.996 -1.054 RESID 60 (Q): CA 58.762 58.762 58.714 0.048 RESID 60 (Q): CB 28.498 28.498 28.643 -0.145 RESID 60 (Q): H 7.933 7.933 7.847 0.086 RESID 61 (A): N 119.367 119.367 122.746 -3.379 RESID 61 (A): HA 2.636 2.636 3.388 -0.752 RESID 61 (A): C 178.507 178.507 178.799 -0.292 RESID 61 (A): CA 54.126 54.126 55.051 -0.925 RESID 61 (A): CB 18.462 18.462 18.460 0.002 RESID 61 (A): H 7.354 7.354 8.079 -0.725 RESID 62 (Y): N 115.613 115.613 119.779 -4.166 RESID 62 (Y): HA 3.633 3.633 3.908 -0.275 RESID 62 (Y): C 177.421 177.421 177.405 0.016 RESID 62 (Y): CA 61.676 61.676 61.476 0.200 RESID 62 (Y): CB 39.162 39.162 38.136 1.026 RESID 62 (Y): H 7.994 7.994 8.388 -0.394 RESID 63 (E): N 121.396 121.396 119.824 1.572 RESID 63 (E): HA 3.347 3.347 3.688 -0.341 RESID 63 (E): C 177.687 177.687 178.696 -1.009 RESID 63 (E): CA 59.562 59.562 59.169 0.393 RESID 63 (E): CB 29.115 29.115 29.547 -0.432 RESID 63 (E): H 8.151 8.151 7.957 0.194 RESID 64 (V): N 115.850 115.850 118.393 -2.543 RESID 64 (V): HA 3.377 3.377 3.671 -0.294 RESID 64 (V): C 175.925 175.925 177.223 -1.298 RESID 64 (V): CA 65.806 65.806 65.306 0.500 RESID 64 (V): CB 31.786 31.786 31.843 -0.057 RESID 64 (V): H 6.814 6.814 7.208 -0.394 RESID 65 (L): N 111.438 111.438 119.253 -7.815 RESID 65 (L): HA 3.569 3.569 4.003 -0.434 RESID 65 (L): C 177.124 177.124 178.883 -1.759 RESID 65 (L): CA 56.645 56.645 57.419 -0.774 RESID 65 (L): CB 42.589 42.589 41.014 1.575 RESID 65 (L): H 7.398 7.398 8.266 -0.868 RESID 66 (S): N 108.642 108.642 112.961 -4.319 RESID 66 (S): HA 4.028 4.028 4.008 0.020 RESID 66 (S): C 173.286 173.286 174.237 -0.951 RESID 66 (S): CA 59.232 59.232 60.566 -1.334 RESID 66 (S): CB 63.066 63.066 62.913 0.153 RESID 66 (S): H 7.700 7.700 7.742 -0.042 RESID 67 (D): N 124.276 124.276 122.910 1.366 RESID 67 (D): HA 4.668 4.668 4.721 -0.053 RESID 67 (D): C 174.913 174.913 175.798 -0.885 RESID 67 (D): CA 52.487 52.487 53.611 -1.124 RESID 67 (D): CB 43.218 43.218 41.200 2.018 RESID 67 (D): H 6.879 6.879 7.216 -0.337 RESID 68 (A): N 127.326 127.326 129.851 -2.525 RESID 68 (A): HA 3.853 3.853 3.912 -0.059 RESID 68 (A): C 180.336 180.336 179.159 1.177 RESID 68 (A): CA 55.912 55.912 55.531 0.381 RESID 68 (A): CB 18.645 18.645 18.795 -0.150 RESID 68 (A): H 8.693 8.693 8.798 -0.105 RESID 69 (K): N 116.929 116.929 118.103 -1.174 RESID 69 (K): HA 4.162 4.162 4.007 0.155 RESID 69 (K): C 179.515 179.515 178.595 0.920 RESID 69 (K): CA 58.562 58.562 59.629 -1.067 RESID 69 (K): CB 31.840 31.840 32.063 -0.223 RESID 69 (K): H 7.950 7.950 8.351 -0.401 RESID 70 (K): N 121.286 121.286 118.421 2.865 RESID 70 (K): HA 3.960 3.960 3.984 -0.024 RESID 70 (K): C 179.938 179.938 179.054 0.884 RESID 70 (K): CA 60.066 60.066 59.475 0.591 RESID 70 (K): CB 32.695 32.695 32.011 0.684 RESID 70 (K): H 8.184 8.184 7.545 0.639 RESID 71 (R): N 122.794 122.794 119.713 3.081 RESID 71 (R): HA 3.668 3.668 3.947 -0.279 RESID 71 (R): C 177.356 177.356 178.269 -0.913 RESID 71 (R): CA 60.127 60.127 60.257 -0.130 RESID 71 (R): CB 29.668 29.668 30.244 -0.577 RESID 71 (R): H 9.290 9.290 8.603 0.687 RESID 72 (E): N 118.390 118.390 119.633 -1.243 RESID 72 (E): HA 4.096 4.096 4.139 -0.043 RESID 72 (E): C 179.073 179.073 179.011 0.062 RESID 72 (E): CA 59.456 59.456 59.279 0.177 RESID 72 (E): CB 29.615 29.615 29.576 0.039 RESID 72 (E): H 7.607 7.607 7.736 -0.129 RESID 73 (L): N 117.921 117.921 120.381 -2.460 RESID 73 (L): HA 4.032 4.032 3.985 0.047 RESID 73 (L): C 179.696 179.696 179.010 0.686 RESID 73 (L): CA 57.597 57.597 57.901 -0.304 RESID 73 (L): CB 41.815 41.815 41.649 0.166 RESID 73 (L): H 7.398 7.398 7.948 -0.550 RESID 74 (Y): N 122.662 122.662 120.378 2.284 RESID 74 (Y): HA 4.092 4.092 4.067 0.025 RESID 74 (Y): C 178.166 178.166 177.456 0.710 RESID 74 (Y): CA 61.458 61.458 61.647 -0.189 RESID 74 (Y): CB 38.778 38.778 38.469 0.309 RESID 74 (Y): H 8.316 8.316 8.375 -0.059 RESID 75 (D): N 118.842 118.842 119.144 -0.302 RESID 75 (D): HA 4.423 4.423 4.362 0.061 RESID 75 (D): C 177.726 177.726 177.733 -0.007 RESID 75 (D): CA 56.177 56.177 56.225 -0.048 RESID 75 (D): CB 40.800 40.800 40.982 -0.182 RESID 75 (D): H 8.770 8.770 8.100 0.670 RESID 76 (K): N 118.955 118.955 118.455 0.500 RESID 76 (K): HA 4.130 4.130 4.199 -0.069 RESID 76 (K): C 177.006 177.006 177.281 -0.275 RESID 76 (K): CA 57.537 57.537 57.283 0.254 RESID 76 (K): CB 33.136 33.136 33.456 -0.320 RESID 76 (K): H 7.610 7.610 7.824 -0.214 N HA C CA CB H RESID 12 (V): -3.749 0.026 -0.194 -0.993 2.222 -0.506 RESID 13 (K): -2.676 -0.236 -0.115 -0.165 -0.967 -0.509 RESID 14 (E): 2.638 -0.163 1.339 -0.521 -0.262 0.230 RESID 15 (T): -4.181 -0.160 2.320 0.609 -0.375 0.090 RESID 16 (T): 0.806 -0.011 1.990 2.100 1.495 0.656 RESID 17 (Y): -2.484 0.077 -0.755 -3.616 -0.741 -0.248 RESID 18 (Y): -2.917 -0.558 -0.040 2.203 -0.842 -0.754 RESID 19 (D): -0.036 0.021 1.485 0.120 -0.109 0.060 RESID 20 (V): -0.143 -0.122 -0.163 -0.287 -0.457 -0.284 RESID 21 (L): -1.188 -0.052 -0.996 0.040 0.165 -0.937 RESID 22 (G): 0.786 ----- 1.119 0.652 ----- 0.358 RESID 23 (V): -7.710 0.412 0.538 -1.625 0.095 -0.279 RESID 24 (K): -3.221 -0.128 -0.082 0.330 0.380 0.089 RESID 25 (P): ----- -1.598 -1.361 -1.333 -0.233 ----- RESID 26 (N): -2.164 -0.154 0.594 -0.405 -1.585 -0.966 RESID 27 (A): -1.440 0.052 1.909 0.873 -0.389 0.317 RESID 28 (T): -0.741 0.177 -0.119 -0.566 0.904 0.779 RESID 29 (Q): -2.743 0.104 0.793 -0.850 -0.475 0.220 RESID 30 (E): 0.637 -0.027 0.473 0.283 0.106 -0.010 RESID 31 (E): -0.098 -0.206 1.353 0.562 0.772 -0.482 RESID 32 (L): 0.084 -0.066 -1.221 0.695 1.308 -0.075 RESID 33 (K): -0.314 -0.206 -0.062 0.316 0.232 0.278 RESID 34 (K): -1.162 -0.170 0.394 0.425 0.397 -0.164 RESID 35 (A): 0.085 0.069 0.987 -0.188 0.410 -0.521 RESID 36 (Y): -2.858 -0.256 -1.234 -0.084 0.403 0.397 RESID 37 (R): -1.610 -0.234 0.503 -0.240 -0.377 -0.228 RESID 38 (K): -2.804 -0.140 0.254 -0.066 0.225 -0.354 RESID 39 (L): 0.642 -0.185 -0.087 -0.214 0.708 -0.583 RESID 40 (A): 0.490 -0.348 0.182 -0.043 -0.859 0.774 RESID 41 (L): -2.123 0.056 -1.275 -0.203 0.315 -0.407 RESID 42 (K): -1.580 -0.150 -0.559 -0.530 0.734 -0.447 RESID 43 (Y): -0.178 0.039 -0.780 -0.120 1.277 -0.442 RESID 44 (H): -2.292 -0.523 0.458 0.768 0.541 0.342 RESID 45 (P): ----- -0.246 0.174 -0.250 0.354 ----- RESID 46 (D): 3.535 0.088 0.603 -0.062 0.013 2.488 RESID 47 (K): -1.736 0.042 -0.016 -1.549 -0.934 0.416 RESID 48 (N): -2.366 -0.143 -0.655 -0.153 0.335 -0.324 RESID 49 (P): ----- 0.137 0.260 -0.677 0.237 ----- RESID 50 (N): 1.475 0.111 0.163 -0.151 1.476 -0.282 RESID 51 (E): 1.298 0.123 -0.901 -0.013 -0.480 -0.588 RESID 52 (G): -1.332 ----- 1.177 0.669 ----- 0.359 RESID 53 (E): 0.890 -0.047 0.396 -0.420 -0.311 0.055 RESID 54 (K): 1.878 -0.319 -0.140 0.273 -0.302 0.201 RESID 55 (F): -2.184 -0.115 1.058 0.815 -0.674 0.054 RESID 56 (K): 1.133 -0.043 0.208 -0.517 0.091 0.033 RESID 57 (Q): 0.452 -0.068 0.677 0.329 -0.002 0.003 RESID 58 (I): -2.047 -0.030 -0.821 -0.625 0.807 0.458 RESID 59 (S): 0.989 -0.063 -0.940 0.574 ----- -0.160 RESID 60 (Q): 1.547 -0.086 -1.054 0.048 -0.145 0.086 RESID 61 (A): -3.379 -0.752 -0.292 -0.925 0.002 -0.725 RESID 62 (Y): -4.166 -0.275 0.016 0.200 1.026 -0.394 RESID 63 (E): 1.572 -0.341 -1.009 0.393 -0.432 0.194 RESID 64 (V): -2.543 -0.294 -1.298 0.500 -0.057 -0.394 RESID 65 (L): -7.815 -0.434 -1.759 -0.774 1.575 -0.868 RESID 66 (S): -4.319 0.020 -0.951 -1.334 0.153 -0.042 RESID 67 (D): 1.366 -0.053 -0.885 -1.124 2.018 -0.337 RESID 68 (A): -2.525 -0.059 1.177 0.381 -0.150 -0.105 RESID 69 (K): -1.174 0.155 0.920 -1.067 -0.223 -0.401 RESID 70 (K): 2.865 -0.024 0.884 0.591 0.684 0.639 RESID 71 (R): 3.081 -0.279 -0.913 -0.130 -0.577 0.687 RESID 72 (E): -1.243 -0.043 0.062 0.177 0.039 -0.129 RESID 73 (L): -2.460 0.047 0.686 -0.304 0.166 -0.550 RESID 74 (Y): 2.284 0.025 0.710 -0.189 0.309 -0.059 RESID 75 (D): -0.302 0.061 -0.007 -0.048 -0.182 0.670 RESID 76 (K): 0.500 -0.069 -0.275 0.254 -0.320 -0.214 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 62 Average Difference: 0.951 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 68 Average Difference: 0.101 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 66 Average Difference: -0.075 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 66 Average Difference: 0.092 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.753 ppm Count: 63 Average Difference: -0.133 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 62 Average Difference: 0.046 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.537 -0.191 RESID 11 (M): C 175.801 175.801 176.051 -0.250 RESID 11 (M): CA 55.614 55.614 54.710 0.904 RESID 11 (M): CB 32.925 32.925 33.761 -0.836 RESID 12 (V): N 121.226 121.226 119.224 2.002 RESID 12 (V): HA 4.026 4.026 4.065 -0.039 RESID 12 (V): C 175.701 175.701 175.383 0.318 RESID 12 (V): CA 62.188 62.188 61.710 0.478 RESID 12 (V): CB 32.882 32.882 30.046 2.836 RESID 12 (V): H 7.988 7.988 8.281 -0.293 RESID 13 (K): N 125.255 125.255 128.047 -2.792 RESID 13 (K): HA 4.211 4.211 4.429 -0.218 RESID 13 (K): C 176.121 176.121 175.422 0.699 RESID 13 (K): CA 56.355 56.355 55.849 0.506 RESID 13 (K): CB 33.019 33.019 32.806 0.213 RESID 13 (K): H 8.281 8.281 7.860 0.421 RESID 14 (E): N 123.004 123.004 122.440 0.564 RESID 14 (E): HA 4.305 4.305 4.031 0.274 RESID 14 (E): C 176.107 176.107 175.319 0.788 RESID 14 (E): CA 56.343 56.343 56.535 -0.193 RESID 14 (E): CB 30.534 30.534 29.256 1.278 RESID 14 (E): H 8.424 8.424 8.605 -0.181 RESID 15 (T): N 115.895 115.895 115.505 0.390 RESID 15 (T): HA 4.538 4.538 4.495 0.043 RESID 15 (T): C 175.233 175.233 173.871 1.362 RESID 15 (T): CA 61.981 61.981 62.260 -0.279 RESID 15 (T): CB 69.865 69.865 69.563 0.302 RESID 15 (T): H 8.335 8.335 8.101 0.234 RESID 16 (T): N 116.992 116.992 117.167 -0.175 RESID 16 (T): HA 4.366 4.366 4.498 -0.133 RESID 16 (T): C 176.090 176.090 174.855 1.235 RESID 16 (T): CA 62.172 62.172 59.035 3.138 RESID 16 (T): CB 71.997 71.997 70.008 1.988 RESID 16 (T): H 8.798 8.798 7.940 0.858 RESID 17 (Y): N 117.617 117.617 119.722 -2.105 RESID 17 (Y): HA 4.329 4.329 4.292 0.037 RESID 17 (Y): C 177.105 177.105 177.782 -0.677 RESID 17 (Y): CA 57.577 57.577 62.236 -4.659 RESID 17 (Y): CB 37.113 37.113 38.160 -1.047 RESID 17 (Y): H 8.292 8.292 8.873 -0.581 RESID 18 (Y): N 115.048 115.048 117.606 -2.558 RESID 18 (Y): HA 3.775 3.775 4.337 -0.562 RESID 18 (Y): C 177.771 177.771 177.679 0.092 RESID 18 (Y): CA 61.430 61.430 61.887 -0.457 RESID 18 (Y): CB 36.495 36.495 37.514 -1.019 RESID 18 (Y): H 7.047 7.047 8.378 -1.331 RESID 19 (D): N 119.520 119.520 119.196 0.324 RESID 19 (D): HA 4.406 4.406 4.502 -0.096 RESID 19 (D): C 180.128 180.128 178.717 1.411 RESID 19 (D): CA 57.475 57.475 57.434 0.041 RESID 19 (D): CB 40.659 40.659 40.516 0.143 RESID 19 (D): H 7.685 7.685 8.560 -0.875 RESID 20 (V): N 119.772 119.772 119.221 0.551 RESID 20 (V): HA 3.608 3.608 3.783 -0.175 RESID 20 (V): C 177.026 177.026 177.283 -0.257 RESID 20 (V): CA 65.840 65.840 65.571 0.269 RESID 20 (V): CB 31.530 31.530 31.924 -0.394 RESID 20 (V): H 8.004 8.004 8.238 -0.234 RESID 21 (L): N 115.252 115.252 116.620 -1.368 RESID 21 (L): HA 4.281 4.281 4.394 -0.113 RESID 21 (L): C 175.757 175.757 177.100 -1.343 RESID 21 (L): CA 54.554 54.554 55.290 -0.736 RESID 21 (L): CB 42.869 42.869 42.275 0.594 RESID 21 (L): H 6.847 6.847 7.717 -0.870 RESID 22 (G): N 108.227 108.227 107.149 1.078 RESID 22 (G): C 175.361 175.361 174.349 1.012 RESID 22 (G): CA 46.574 46.574 45.998 0.576 RESID 22 (G): H 7.874 7.874 7.343 0.531 RESID 23 (V): N 110.675 110.675 118.872 -8.197 RESID 23 (V): HA 4.767 4.767 4.427 0.340 RESID 23 (V): C 174.674 174.674 174.712 -0.038 RESID 23 (V): CA 58.349 58.349 60.049 -1.700 RESID 23 (V): CB 34.938 34.938 35.442 -0.504 RESID 23 (V): H 7.815 7.815 8.022 -0.207 RESID 24 (K): N 119.948 119.948 123.615 -3.667 RESID 24 (K): HA 4.488 4.488 4.765 -0.277 RESID 24 (K): C 175.442 175.442 175.885 -0.443 RESID 24 (K): CA 54.001 54.001 54.191 -0.190 RESID 24 (K): CB 32.197 32.197 32.177 0.020 RESID 24 (K): H 8.329 8.329 8.331 -0.002 RESID 25 (P): HA 2.421 2.421 4.578 -2.157 RESID 25 (P): C 175.635 175.635 176.823 -1.188 RESID 25 (P): CA 63.362 63.362 65.007 -1.645 RESID 25 (P): CB 31.839 31.839 31.945 -0.105 RESID 26 (N): N 111.739 111.739 114.380 -2.641 RESID 26 (N): HA 4.518 4.518 4.750 -0.232 RESID 26 (N): C 175.820 175.820 174.910 0.910 RESID 26 (N): CA 51.525 51.525 52.163 -0.637 RESID 26 (N): CB 36.829 36.829 38.005 -1.176 RESID 26 (N): H 7.138 7.138 8.227 -1.089 RESID 27 (A): N 122.829 122.829 123.699 -0.870 RESID 27 (A): HA 4.325 4.325 4.714 -0.389 RESID 27 (A): C 178.726 178.726 177.620 1.106 RESID 27 (A): CA 52.961 52.961 52.158 0.803 RESID 27 (A): CB 19.159 19.159 20.088 -0.929 RESID 27 (A): H 7.637 7.637 7.434 0.203 RESID 28 (T): N 113.468 113.468 115.289 -1.821 RESID 28 (T): HA 4.493 4.493 4.479 0.014 RESID 28 (T): C 175.641 175.641 175.690 -0.049 RESID 28 (T): CA 60.592 60.592 60.514 0.078 RESID 28 (T): CB 71.304 71.304 70.570 0.734 RESID 28 (T): H 8.829 8.829 8.317 0.512 RESID 29 (Q): N 119.445 119.445 121.902 -2.457 RESID 29 (Q): HA 4.035 4.035 3.888 0.147 RESID 29 (Q): C 179.117 179.117 178.323 0.794 RESID 29 (Q): CA 59.435 59.435 60.178 -0.743 RESID 29 (Q): CB 27.851 27.851 28.443 -0.592 RESID 29 (Q): H 9.015 9.015 8.852 0.163 RESID 30 (E): N 119.343 119.343 118.991 0.352 RESID 30 (E): HA 4.059 4.059 4.085 -0.026 RESID 30 (E): C 179.097 179.097 178.601 0.496 RESID 30 (E): CA 59.847 59.847 59.352 0.494 RESID 30 (E): CB 29.356 29.356 29.249 0.107 RESID 30 (E): H 8.549 8.549 8.626 -0.077 RESID 31 (E): N 120.562 120.562 120.590 -0.028 RESID 31 (E): HA 3.906 3.906 4.104 -0.198 RESID 31 (E): C 180.405 180.405 179.088 1.317 RESID 31 (E): CA 59.592 59.592 59.330 0.262 RESID 31 (E): CB 29.989 29.989 29.550 0.438 RESID 31 (E): H 7.768 7.768 8.171 -0.403 RESID 32 (L): N 120.518 120.518 120.448 0.070 RESID 32 (L): HA 3.963 3.963 4.007 -0.044 RESID 32 (L): C 177.873 177.873 179.010 -1.137 RESID 32 (L): CA 58.593 58.593 57.737 0.856 RESID 32 (L): CB 42.556 42.556 41.087 1.469 RESID 32 (L): H 8.475 8.475 8.622 -0.147 RESID 33 (K): N 119.091 119.091 119.419 -0.328 RESID 33 (K): HA 4.000 4.000 4.153 -0.153 RESID 33 (K): C 178.701 178.701 178.630 0.071 RESID 33 (K): CA 60.274 60.274 59.903 0.371 RESID 33 (K): CB 32.656 32.656 32.380 0.276 RESID 33 (K): H 8.077 8.077 7.801 0.276 RESID 34 (K): N 118.527 118.527 119.701 -1.174 RESID 34 (K): HA 3.890 3.890 4.017 -0.127 RESID 34 (K): C 179.172 179.172 178.795 0.377 RESID 34 (K): CA 59.927 59.927 59.515 0.412 RESID 34 (K): CB 32.869 32.869 32.448 0.421 RESID 34 (K): H 7.986 7.986 7.993 -0.007 RESID 35 (A): N 122.190 122.190 121.653 0.537 RESID 35 (A): HA 4.116 4.116 4.038 0.078 RESID 35 (A): C 179.982 179.982 178.949 1.033 RESID 35 (A): CA 55.157 55.157 55.290 -0.133 RESID 35 (A): CB 18.773 18.773 18.309 0.464 RESID 35 (A): H 7.917 7.917 8.324 -0.407 RESID 36 (Y): N 117.701 117.701 120.538 -2.837 RESID 36 (Y): HA 3.818 3.818 4.045 -0.227 RESID 36 (Y): C 176.344 176.344 177.521 -1.177 RESID 36 (Y): CA 61.468 61.468 61.356 0.112 RESID 36 (Y): CB 38.890 38.890 38.318 0.572 RESID 36 (Y): H 8.402 8.402 7.866 0.536 RESID 37 (R): N 117.423 117.423 119.067 -1.644 RESID 37 (R): HA 3.481 3.481 3.653 -0.172 RESID 37 (R): C 178.825 178.825 178.163 0.662 RESID 37 (R): CA 59.397 59.397 59.844 -0.447 RESID 37 (R): CB 29.710 29.710 30.037 -0.327 RESID 37 (R): H 8.264 8.264 8.682 -0.418 RESID 38 (K): N 117.247 117.247 119.792 -2.545 RESID 38 (K): HA 3.905 3.905 3.995 -0.090 RESID 38 (K): C 179.444 179.444 179.112 0.332 RESID 38 (K): CA 59.450 59.450 59.431 0.019 RESID 38 (K): CB 32.609 32.609 32.301 0.308 RESID 38 (K): H 7.444 7.444 7.758 -0.314 RESID 39 (L): N 119.901 119.901 119.417 0.484 RESID 39 (L): HA 4.020 4.020 3.970 0.050 RESID 39 (L): C 178.801 178.801 178.716 0.085 RESID 39 (L): CA 57.409 57.409 57.644 -0.235 RESID 39 (L): CB 42.388 42.388 41.677 0.711 RESID 39 (L): H 7.707 7.707 8.178 -0.471 RESID 40 (A): N 122.772 122.772 121.540 1.232 RESID 40 (A): HA 3.849 3.849 3.847 0.002 RESID 40 (A): C 179.446 179.446 178.505 0.941 RESID 40 (A): CA 55.109 55.109 54.679 0.430 RESID 40 (A): CB 17.116 17.116 18.002 -0.886 RESID 40 (A): H 8.931 8.931 8.055 0.876 RESID 41 (L): N 115.299 115.299 116.685 -1.386 RESID 41 (L): HA 3.977 3.977 3.827 0.150 RESID 41 (L): C 178.216 178.216 179.709 -1.493 RESID 41 (L): CA 57.088 57.088 56.841 0.247 RESID 41 (L): CB 42.162 42.162 41.751 0.411 RESID 41 (L): H 7.133 7.133 7.543 -0.410 RESID 42 (K): N 116.812 116.812 118.492 -1.680 RESID 42 (K): HA 3.925 3.925 3.980 -0.055 RESID 42 (K): C 177.560 177.560 177.893 -0.333 RESID 42 (K): CA 57.885 57.885 58.248 -0.363 RESID 42 (K): CB 33.427 33.427 32.219 1.208 RESID 42 (K): H 7.038 7.038 7.292 -0.254 RESID 43 (Y): N 114.022 114.022 115.515 -1.493 RESID 43 (Y): HA 4.665 4.665 4.535 0.130 RESID 43 (Y): C 173.741 173.741 174.080 -0.339 RESID 43 (Y): CA 56.928 56.928 56.219 0.709 RESID 43 (Y): CB 39.579 39.579 37.121 2.458 RESID 43 (Y): H 7.683 7.683 7.939 -0.256 RESID 44 (H): N 120.947 120.947 121.813 -0.866 RESID 44 (H): HA 3.697 3.697 4.260 -0.563 RESID 44 (H): C 174.925 174.925 174.568 0.357 RESID 44 (H): CA 56.229 56.229 56.872 -0.643 RESID 44 (H): CB 30.852 30.852 29.793 1.059 RESID 44 (H): H 7.814 7.814 7.375 0.439 RESID 45 (P): HA 4.131 4.131 4.422 -0.291 RESID 45 (P): C 177.269 177.269 177.631 -0.362 RESID 45 (P): CA 64.723 64.723 64.983 -0.260 RESID 45 (P): CB 32.070 32.070 31.979 0.091 RESID 46 (D): N 119.127 119.127 115.522 3.605 RESID 46 (D): HA 4.375 4.375 4.412 -0.037 RESID 46 (D): C 177.284 177.284 177.028 0.256 RESID 46 (D): CA 56.020 56.020 55.924 0.096 RESID 46 (D): CB 40.221 40.221 40.173 0.048 RESID 46 (D): H 10.040 10.040 8.525 1.515 RESID 47 (K): N 117.416 117.416 118.870 -1.454 RESID 47 (K): HA 4.315 4.315 4.281 0.034 RESID 47 (K): C 176.355 176.355 176.597 -0.242 RESID 47 (K): CA 55.880 55.880 57.131 -1.251 RESID 47 (K): CB 33.778 33.778 34.427 -0.649 RESID 47 (K): H 7.826 7.826 7.579 0.247 RESID 48 (N): N 116.573 116.573 118.443 -1.870 RESID 48 (N): HA 5.021 5.021 5.137 -0.116 RESID 48 (N): C 172.992 172.992 173.580 -0.588 RESID 48 (N): CA 50.467 50.467 51.202 -0.735 RESID 48 (N): CB 39.284 39.284 39.654 -0.370 RESID 48 (N): H 7.956 7.956 8.418 -0.462 RESID 49 (P): HA 4.448 4.448 4.446 0.002 RESID 49 (P): C 178.030 178.030 178.404 -0.374 RESID 49 (P): CA 64.468 64.468 64.904 -0.436 RESID 49 (P): CB 32.173 32.173 32.161 0.012 RESID 50 (N): N 115.567 115.567 116.423 -0.856 RESID 50 (N): HA 4.748 4.748 4.528 0.220 RESID 50 (N): C 176.443 176.443 176.172 0.271 RESID 50 (N): CA 54.677 54.677 55.605 -0.928 RESID 50 (N): CB 39.014 39.014 38.298 0.716 RESID 50 (N): H 8.398 8.398 8.529 -0.131 RESID 51 (E): N 119.270 119.270 117.995 1.275 RESID 51 (E): HA 4.797 4.797 4.454 0.343 RESID 51 (E): C 176.922 176.922 177.962 -1.040 RESID 51 (E): CA 55.916 55.916 56.245 -0.328 RESID 51 (E): CB 29.200 29.200 29.636 -0.436 RESID 51 (E): H 7.485 7.485 7.696 -0.210 RESID 52 (G): N 107.541 107.541 108.587 -1.046 RESID 52 (G): C 176.755 176.755 175.504 1.251 RESID 52 (G): CA 47.914 47.914 47.022 0.892 RESID 52 (G): H 8.092 8.092 7.763 0.329 RESID 53 (E): N 121.603 121.603 121.249 0.354 RESID 53 (E): HA 4.065 4.065 4.077 -0.012 RESID 53 (E): C 179.052 179.052 178.188 0.864 RESID 53 (E): CA 59.280 59.280 59.194 0.086 RESID 53 (E): CB 28.968 28.968 29.268 -0.300 RESID 53 (E): H 8.496 8.496 8.122 0.374 RESID 54 (K): N 120.837 120.837 118.947 1.890 RESID 54 (K): HA 3.923 3.923 4.044 -0.121 RESID 54 (K): C 179.058 179.058 178.817 0.241 RESID 54 (K): CA 58.800 58.800 58.893 -0.093 RESID 54 (K): CB 31.551 31.551 32.238 -0.687 RESID 54 (K): H 7.857 7.857 8.009 -0.152 RESID 55 (F): N 118.608 118.608 120.563 -1.955 RESID 55 (F): HA 4.021 4.021 4.201 -0.180 RESID 55 (F): C 178.001 178.001 176.881 1.120 RESID 55 (F): CA 61.911 61.911 60.508 1.403 RESID 55 (F): CB 38.553 38.553 38.920 -0.367 RESID 55 (F): H 8.382 8.382 8.254 0.128 RESID 56 (K): N 120.898 120.898 119.153 1.745 RESID 56 (K): HA 3.828 3.828 3.856 -0.028 RESID 56 (K): C 178.817 178.817 178.864 -0.047 RESID 56 (K): CA 59.877 59.877 60.135 -0.258 RESID 56 (K): CB 32.133 32.133 31.915 0.218 RESID 56 (K): H 8.111 8.111 7.850 0.261 RESID 57 (Q): N 118.600 118.600 118.350 0.250 RESID 57 (Q): HA 4.009 4.009 4.071 -0.062 RESID 57 (Q): C 179.333 179.333 178.525 0.808 RESID 57 (Q): CA 59.109 59.109 58.856 0.253 RESID 57 (Q): CB 28.595 28.595 28.757 -0.162 RESID 57 (Q): H 7.613 7.613 7.605 0.008 RESID 58 (I): N 118.709 118.709 120.458 -1.749 RESID 58 (I): HA 3.559 3.559 3.619 -0.060 RESID 58 (I): C 177.152 177.152 178.130 -0.978 RESID 58 (I): CA 65.068 65.068 65.433 -0.365 RESID 58 (I): CB 38.381 38.381 37.726 0.655 RESID 58 (I): H 8.011 8.011 7.439 0.572 RESID 59 (S): N 116.112 116.112 114.612 1.500 RESID 59 (S): HA 3.948 3.948 3.953 -0.005 RESID 59 (S): C 175.949 175.949 176.760 -0.811 RESID 59 (S): CA 62.315 62.315 61.827 0.488 RESID 59 (S): H 8.030 8.030 8.118 -0.088 RESID 60 (Q): N 122.099 122.099 120.667 1.432 RESID 60 (Q): HA 3.801 3.801 3.941 -0.140 RESID 60 (Q): C 176.942 176.942 178.308 -1.366 RESID 60 (Q): CA 58.762 58.762 58.753 0.009 RESID 60 (Q): CB 28.498 28.498 28.882 -0.384 RESID 60 (Q): H 7.933 7.933 7.689 0.244 RESID 61 (A): N 119.367 119.367 122.362 -2.995 RESID 61 (A): HA 2.636 2.636 3.975 -1.339 RESID 61 (A): C 178.507 178.507 179.278 -0.771 RESID 61 (A): CA 54.126 54.126 55.002 -0.875 RESID 61 (A): CB 18.462 18.462 18.332 0.130 RESID 61 (A): H 7.354 7.354 8.180 -0.826 RESID 62 (Y): N 115.613 115.613 119.701 -4.088 RESID 62 (Y): HA 3.633 3.633 3.922 -0.289 RESID 62 (Y): C 177.421 177.421 177.547 -0.126 RESID 62 (Y): CA 61.676 61.676 61.033 0.643 RESID 62 (Y): CB 39.162 39.162 37.768 1.394 RESID 62 (Y): H 7.994 7.994 8.279 -0.285 RESID 63 (E): N 121.396 121.396 118.973 2.423 RESID 63 (E): HA 3.347 3.347 3.542 -0.195 RESID 63 (E): C 177.687 177.687 178.938 -1.251 RESID 63 (E): CA 59.562 59.562 58.836 0.726 RESID 63 (E): CB 29.115 29.115 29.347 -0.232 RESID 63 (E): H 8.151 8.151 7.693 0.458 RESID 64 (V): N 115.850 115.850 119.394 -3.544 RESID 64 (V): HA 3.377 3.377 3.524 -0.147 RESID 64 (V): C 175.925 175.925 176.783 -0.858 RESID 64 (V): CA 65.806 65.806 64.702 1.104 RESID 64 (V): CB 31.786 31.786 31.166 0.620 RESID 64 (V): H 6.814 6.814 7.226 -0.412 RESID 65 (L): N 111.438 111.438 119.238 -7.800 RESID 65 (L): HA 3.569 3.569 3.872 -0.303 RESID 65 (L): C 177.124 177.124 178.885 -1.761 RESID 65 (L): CA 56.645 56.645 57.389 -0.744 RESID 65 (L): CB 42.589 42.589 41.210 1.379 RESID 65 (L): H 7.398 7.398 8.170 -0.772 RESID 66 (S): N 108.642 108.642 109.187 -0.545 RESID 66 (S): HA 4.028 4.028 4.119 -0.091 RESID 66 (S): C 173.286 173.286 174.068 -0.782 RESID 66 (S): CA 59.232 59.232 59.720 -0.488 RESID 66 (S): CB 63.066 63.066 63.146 -0.080 RESID 66 (S): H 7.700 7.700 7.634 0.066 RESID 67 (D): N 124.276 124.276 122.526 1.750 RESID 67 (D): HA 4.668 4.668 4.668 -0.000 RESID 67 (D): C 174.913 174.913 175.522 -0.609 RESID 67 (D): CA 52.487 52.487 52.895 -0.408 RESID 67 (D): CB 43.218 43.218 42.399 0.819 RESID 67 (D): H 6.879 6.879 7.101 -0.222 RESID 68 (A): N 127.326 127.326 130.630 -3.304 RESID 68 (A): HA 3.853 3.853 3.888 -0.035 RESID 68 (A): C 180.336 180.336 178.780 1.556 RESID 68 (A): CA 55.912 55.912 55.428 0.484 RESID 68 (A): CB 18.645 18.645 18.766 -0.121 RESID 68 (A): H 8.693 8.693 8.817 -0.124 RESID 69 (K): N 116.929 116.929 118.494 -1.565 RESID 69 (K): HA 4.162 4.162 4.028 0.134 RESID 69 (K): C 179.515 179.515 178.790 0.725 RESID 69 (K): CA 58.562 58.562 59.324 -0.762 RESID 69 (K): CB 31.840 31.840 32.279 -0.439 RESID 69 (K): H 7.950 7.950 7.756 0.194 RESID 70 (K): N 121.286 121.286 119.165 2.121 RESID 70 (K): HA 3.960 3.960 3.982 -0.022 RESID 70 (K): C 179.938 179.938 178.914 1.024 RESID 70 (K): CA 60.066 60.066 59.625 0.441 RESID 70 (K): CB 32.695 32.695 32.186 0.509 RESID 70 (K): H 8.184 8.184 8.543 -0.359 RESID 71 (R): N 122.794 122.794 119.881 2.913 RESID 71 (R): HA 3.668 3.668 3.856 -0.188 RESID 71 (R): C 177.356 177.356 178.179 -0.823 RESID 71 (R): CA 60.127 60.127 60.163 -0.036 RESID 71 (R): CB 29.668 29.668 30.165 -0.497 RESID 71 (R): H 9.290 9.290 8.615 0.675 RESID 72 (E): N 118.390 118.390 119.709 -1.319 RESID 72 (E): HA 4.096 4.096 4.115 -0.019 RESID 72 (E): C 179.073 179.073 179.064 0.009 RESID 72 (E): CA 59.456 59.456 59.394 0.062 RESID 72 (E): CB 29.615 29.615 29.613 0.002 RESID 72 (E): H 7.607 7.607 7.635 -0.028 RESID 73 (L): N 117.921 117.921 120.186 -2.265 RESID 73 (L): HA 4.032 4.032 3.997 0.035 RESID 73 (L): C 179.696 179.696 179.629 0.067 RESID 73 (L): CA 57.597 57.597 57.921 -0.324 RESID 73 (L): CB 41.815 41.815 41.904 -0.089 RESID 73 (L): H 7.398 7.398 7.964 -0.566 RESID 74 (Y): N 122.662 122.662 116.762 5.900 RESID 74 (Y): HA 4.092 4.092 4.210 -0.118 RESID 74 (Y): C 178.166 178.166 177.597 0.569 RESID 74 (Y): CA 61.458 61.458 61.165 0.293 RESID 74 (Y): CB 38.778 38.778 38.055 0.723 RESID 74 (Y): H 8.316 8.316 8.682 -0.366 RESID 75 (D): N 118.842 118.842 118.206 0.636 RESID 75 (D): HA 4.423 4.423 4.548 -0.125 RESID 75 (D): C 177.726 177.726 177.692 0.034 RESID 75 (D): CA 56.177 56.177 56.349 -0.172 RESID 75 (D): CB 40.800 40.800 41.151 -0.351 RESID 75 (D): H 8.770 8.770 8.244 0.526 RESID 76 (K): N 118.955 118.955 117.827 1.128 RESID 76 (K): HA 4.130 4.130 4.288 -0.158 RESID 76 (K): C 177.006 177.006 177.686 -0.680 RESID 76 (K): CA 57.537 57.537 56.866 0.671 RESID 76 (K): CB 33.136 33.136 33.075 0.061 RESID 76 (K): H 7.610 7.610 7.706 -0.096 N HA C CA CB H RESID 12 (V): 2.002 -0.039 0.318 0.478 2.836 -0.293 RESID 13 (K): -2.792 -0.218 0.699 0.506 0.213 0.421 RESID 14 (E): 0.564 0.274 0.788 -0.193 1.278 -0.181 RESID 15 (T): 0.390 0.043 1.362 -0.279 0.302 0.234 RESID 16 (T): -0.175 -0.133 1.235 3.138 1.988 0.858 RESID 17 (Y): -2.105 0.037 -0.677 -4.659 -1.047 -0.581 RESID 18 (Y): -2.558 -0.562 0.092 -0.457 -1.019 -1.331 RESID 19 (D): 0.324 -0.096 1.411 0.041 0.143 -0.875 RESID 20 (V): 0.551 -0.175 -0.257 0.269 -0.394 -0.234 RESID 21 (L): -1.368 -0.113 -1.343 -0.736 0.594 -0.870 RESID 22 (G): 1.078 ----- 1.012 0.576 ----- 0.531 RESID 23 (V): -8.197 0.340 -0.038 -1.700 -0.504 -0.207 RESID 24 (K): -3.667 -0.277 -0.443 -0.190 0.020 -0.002 RESID 25 (P): ----- -2.157 -1.188 -1.645 -0.105 ----- RESID 26 (N): -2.641 -0.232 0.910 -0.637 -1.176 -1.089 RESID 27 (A): -0.870 -0.389 1.106 0.803 -0.929 0.203 RESID 28 (T): -1.821 0.014 -0.049 0.078 0.734 0.512 RESID 29 (Q): -2.457 0.147 0.794 -0.743 -0.592 0.163 RESID 30 (E): 0.352 -0.026 0.496 0.494 0.107 -0.077 RESID 31 (E): -0.028 -0.198 1.317 0.262 0.438 -0.403 RESID 32 (L): 0.070 -0.044 -1.137 0.856 1.469 -0.147 RESID 33 (K): -0.328 -0.153 0.071 0.371 0.276 0.276 RESID 34 (K): -1.174 -0.127 0.377 0.412 0.421 -0.007 RESID 35 (A): 0.537 0.078 1.033 -0.133 0.464 -0.407 RESID 36 (Y): -2.837 -0.227 -1.177 0.112 0.572 0.536 RESID 37 (R): -1.644 -0.172 0.662 -0.447 -0.327 -0.418 RESID 38 (K): -2.545 -0.090 0.332 0.019 0.308 -0.314 RESID 39 (L): 0.484 0.050 0.085 -0.235 0.711 -0.471 RESID 40 (A): 1.232 0.002 0.941 0.430 -0.886 0.876 RESID 41 (L): -1.386 0.150 -1.493 0.247 0.411 -0.410 RESID 42 (K): -1.680 -0.055 -0.333 -0.363 1.208 -0.254 RESID 43 (Y): -1.493 0.130 -0.339 0.709 2.458 -0.256 RESID 44 (H): -0.866 -0.563 0.357 -0.643 1.059 0.439 RESID 45 (P): ----- -0.291 -0.362 -0.260 0.091 ----- RESID 46 (D): 3.605 -0.037 0.256 0.096 0.048 1.515 RESID 47 (K): -1.454 0.034 -0.242 -1.251 -0.649 0.247 RESID 48 (N): -1.870 -0.116 -0.588 -0.735 -0.370 -0.462 RESID 49 (P): ----- 0.002 -0.374 -0.436 0.012 ----- RESID 50 (N): -0.856 0.220 0.271 -0.928 0.716 -0.131 RESID 51 (E): 1.275 0.343 -1.040 -0.328 -0.436 -0.210 RESID 52 (G): -1.046 ----- 1.251 0.892 ----- 0.329 RESID 53 (E): 0.354 -0.012 0.864 0.086 -0.300 0.374 RESID 54 (K): 1.890 -0.121 0.241 -0.093 -0.687 -0.152 RESID 55 (F): -1.955 -0.180 1.120 1.403 -0.367 0.128 RESID 56 (K): 1.745 -0.028 -0.047 -0.258 0.218 0.261 RESID 57 (Q): 0.250 -0.062 0.808 0.253 -0.162 0.008 RESID 58 (I): -1.749 -0.060 -0.978 -0.365 0.655 0.572 RESID 59 (S): 1.500 -0.005 -0.811 0.488 ----- -0.088 RESID 60 (Q): 1.432 -0.140 -1.366 0.009 -0.384 0.244 RESID 61 (A): -2.995 -1.339 -0.771 -0.875 0.130 -0.826 RESID 62 (Y): -4.088 -0.289 -0.126 0.643 1.394 -0.285 RESID 63 (E): 2.423 -0.195 -1.251 0.726 -0.232 0.458 RESID 64 (V): -3.544 -0.147 -0.858 1.104 0.620 -0.412 RESID 65 (L): -7.800 -0.303 -1.761 -0.744 1.379 -0.772 RESID 66 (S): -0.545 -0.091 -0.782 -0.488 -0.080 0.066 RESID 67 (D): 1.750 -0.000 -0.609 -0.408 0.819 -0.222 RESID 68 (A): -3.304 -0.035 1.556 0.484 -0.121 -0.124 RESID 69 (K): -1.565 0.134 0.725 -0.762 -0.439 0.194 RESID 70 (K): 2.121 -0.022 1.024 0.441 0.509 -0.359 RESID 71 (R): 2.913 -0.188 -0.823 -0.036 -0.497 0.675 RESID 72 (E): -1.319 -0.019 0.009 0.062 0.002 -0.028 RESID 73 (L): -2.265 0.035 0.067 -0.324 -0.089 -0.566 RESID 74 (Y): 5.900 -0.118 0.569 0.293 0.723 -0.366 RESID 75 (D): 0.636 -0.125 0.034 -0.172 -0.351 0.526 RESID 76 (K): 1.128 -0.158 -0.680 0.671 0.061 -0.096 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 62 Average Difference: 0.685 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 68 Average Difference: 0.113 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 66 Average Difference: -0.030 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 66 Average Difference: 0.048 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 63 Average Difference: -0.197 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 62 Average Difference: 0.053 +/- 0.504 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.346 4.346 4.622 -0.276 RESID 11 (M): C 175.801 175.801 175.715 0.086 RESID 11 (M): CA 55.614 55.614 54.215 1.399 RESID 11 (M): CB 32.925 32.925 33.398 -0.473 RESID 12 (V): N 121.226 121.226 118.913 2.313 RESID 12 (V): HA 4.026 4.026 4.213 -0.187 RESID 12 (V): C 175.701 175.701 175.699 0.002 RESID 12 (V): CA 62.188 62.188 62.361 -0.173 RESID 12 (V): CB 32.882 32.882 32.011 0.871 RESID 12 (V): H 7.988 7.988 8.428 -0.440 RESID 13 (K): N 125.255 125.255 128.184 -2.929 RESID 13 (K): HA 4.211 4.211 4.419 -0.208 RESID 13 (K): C 176.121 176.121 175.572 0.549 RESID 13 (K): CA 56.355 56.355 55.374 0.981 RESID 13 (K): CB 33.019 33.019 32.262 0.757 RESID 13 (K): H 8.281 8.281 8.686 -0.405 RESID 14 (E): N 123.004 123.004 122.465 0.539 RESID 14 (E): HA 4.305 4.305 3.994 0.311 RESID 14 (E): C 176.107 176.107 175.319 0.788 RESID 14 (E): CA 56.343 56.343 56.500 -0.157 RESID 14 (E): CB 30.534 30.534 29.455 1.079 RESID 14 (E): H 8.424 8.424 8.708 -0.284 RESID 15 (T): N 115.895 115.895 115.679 0.216 RESID 15 (T): HA 4.538 4.538 4.469 0.069 RESID 15 (T): C 175.233 175.233 174.232 1.001 RESID 15 (T): CA 61.981 61.981 62.880 -0.899 RESID 15 (T): CB 69.865 69.865 69.074 0.791 RESID 15 (T): H 8.335 8.335 8.199 0.136 RESID 16 (T): N 116.992 116.992 119.936 -2.944 RESID 16 (T): HA 4.366 4.366 4.588 -0.222 RESID 16 (T): C 176.090 176.090 174.717 1.373 RESID 16 (T): CA 62.172 62.172 58.879 3.293 RESID 16 (T): CB 71.997 71.997 69.969 2.028 RESID 16 (T): H 8.798 8.798 8.102 0.696 RESID 17 (Y): N 117.617 117.617 119.428 -1.811 RESID 17 (Y): HA 4.329 4.329 4.273 0.056 RESID 17 (Y): C 177.105 177.105 177.704 -0.599 RESID 17 (Y): CA 57.577 57.577 62.224 -4.647 RESID 17 (Y): CB 37.113 37.113 38.201 -1.088 RESID 17 (Y): H 8.292 8.292 9.086 -0.794 RESID 18 (Y): N 115.048 115.048 117.945 -2.897 RESID 18 (Y): HA 3.775 3.775 4.306 -0.531 RESID 18 (Y): C 177.771 177.771 177.613 0.158 RESID 18 (Y): CA 61.430 61.430 61.397 0.033 RESID 18 (Y): CB 36.495 36.495 37.311 -0.816 RESID 18 (Y): H 7.047 7.047 8.264 -1.217 RESID 19 (D): N 119.520 119.520 119.320 0.200 RESID 19 (D): HA 4.406 4.406 4.443 -0.037 RESID 19 (D): C 180.128 180.128 178.646 1.482 RESID 19 (D): CA 57.475 57.475 57.461 0.014 RESID 19 (D): CB 40.659 40.659 40.620 0.039 RESID 19 (D): H 7.685 7.685 8.386 -0.701 RESID 20 (V): N 119.772 119.772 119.043 0.729 RESID 20 (V): HA 3.608 3.608 3.772 -0.164 RESID 20 (V): C 177.026 177.026 177.510 -0.484 RESID 20 (V): CA 65.840 65.840 65.454 0.386 RESID 20 (V): CB 31.530 31.530 31.488 0.042 RESID 20 (V): H 8.004 8.004 8.351 -0.347 RESID 21 (L): N 115.252 115.252 117.764 -2.512 RESID 21 (L): HA 4.281 4.281 4.320 -0.039 RESID 21 (L): C 175.757 175.757 176.822 -1.065 RESID 21 (L): CA 54.554 54.554 54.589 -0.035 RESID 21 (L): CB 42.869 42.869 42.363 0.506 RESID 21 (L): H 6.847 6.847 7.744 -0.897 RESID 22 (G): N 108.227 108.227 107.389 0.838 RESID 22 (G): C 175.361 175.361 174.061 1.300 RESID 22 (G): CA 46.574 46.574 45.711 0.863 RESID 22 (G): H 7.874 7.874 7.364 0.510 RESID 23 (V): N 110.675 110.675 118.457 -7.782 RESID 23 (V): HA 4.767 4.767 4.505 0.262 RESID 23 (V): C 174.674 174.674 174.516 0.158 RESID 23 (V): CA 58.349 58.349 59.412 -1.063 RESID 23 (V): CB 34.938 34.938 35.179 -0.241 RESID 23 (V): H 7.815 7.815 8.032 -0.217 RESID 24 (K): N 119.948 119.948 123.317 -3.369 RESID 24 (K): HA 4.488 4.488 4.747 -0.259 RESID 24 (K): C 175.442 175.442 175.758 -0.316 RESID 24 (K): CA 54.001 54.001 54.131 -0.130 RESID 24 (K): CB 32.197 32.197 32.077 0.120 RESID 24 (K): H 8.329 8.329 8.345 -0.016 RESID 25 (P): HA 2.421 2.421 4.601 -2.180 RESID 25 (P): C 175.635 175.635 176.937 -1.302 RESID 25 (P): CA 63.362 63.362 64.859 -1.497 RESID 25 (P): CB 31.839 31.839 31.921 -0.082 RESID 26 (N): N 111.739 111.739 114.650 -2.911 RESID 26 (N): HA 4.518 4.518 4.793 -0.275 RESID 26 (N): C 175.820 175.820 174.864 0.956 RESID 26 (N): CA 51.525 51.525 52.107 -0.582 RESID 26 (N): CB 36.829 36.829 38.006 -1.177 RESID 26 (N): H 7.138 7.138 8.296 -1.158 RESID 27 (A): N 122.829 122.829 124.278 -1.449 RESID 27 (A): HA 4.325 4.325 4.345 -0.020 RESID 27 (A): C 178.726 178.726 176.680 2.046 RESID 27 (A): CA 52.961 52.961 52.251 0.710 RESID 27 (A): CB 19.159 19.159 19.719 -0.560 RESID 27 (A): H 7.637 7.637 7.569 0.068 RESID 28 (T): N 113.468 113.468 114.919 -1.451 RESID 28 (T): HA 4.493 4.493 4.365 0.128 RESID 28 (T): C 175.641 175.641 175.837 -0.196 RESID 28 (T): CA 60.592 60.592 61.377 -0.784 RESID 28 (T): CB 71.304 71.304 70.356 0.948 RESID 28 (T): H 8.829 8.829 8.157 0.672 RESID 29 (Q): N 119.445 119.445 121.896 -2.451 RESID 29 (Q): HA 4.035 4.035 3.896 0.139 RESID 29 (Q): C 179.117 179.117 178.357 0.760 RESID 29 (Q): CA 59.435 59.435 60.013 -0.577 RESID 29 (Q): CB 27.851 27.851 28.584 -0.733 RESID 29 (Q): H 9.015 9.015 8.791 0.224 RESID 30 (E): N 119.343 119.343 118.560 0.783 RESID 30 (E): HA 4.059 4.059 4.102 -0.043 RESID 30 (E): C 179.097 179.097 178.675 0.422 RESID 30 (E): CA 59.847 59.847 59.308 0.539 RESID 30 (E): CB 29.356 29.356 29.284 0.072 RESID 30 (E): H 8.549 8.549 8.561 -0.012 RESID 31 (E): N 120.562 120.562 121.017 -0.455 RESID 31 (E): HA 3.906 3.906 4.113 -0.207 RESID 31 (E): C 180.405 180.405 179.029 1.376 RESID 31 (E): CA 59.592 59.592 59.137 0.455 RESID 31 (E): CB 29.989 29.989 29.236 0.753 RESID 31 (E): H 7.768 7.768 8.115 -0.347 RESID 32 (L): N 120.518 120.518 120.011 0.507 RESID 32 (L): HA 3.963 3.963 4.005 -0.042 RESID 32 (L): C 177.873 177.873 179.263 -1.390 RESID 32 (L): CA 58.593 58.593 57.911 0.682 RESID 32 (L): CB 42.556 42.556 41.215 1.341 RESID 32 (L): H 8.475 8.475 8.599 -0.124 RESID 33 (K): N 119.091 119.091 119.145 -0.054 RESID 33 (K): HA 4.000 4.000 4.236 -0.236 RESID 33 (K): C 178.701 178.701 179.171 -0.470 RESID 33 (K): CA 60.274 60.274 60.129 0.145 RESID 33 (K): CB 32.656 32.656 32.233 0.423 RESID 33 (K): H 8.077 8.077 7.818 0.259 RESID 34 (K): N 118.527 118.527 120.144 -1.617 RESID 34 (K): HA 3.890 3.890 4.041 -0.151 RESID 34 (K): C 179.172 179.172 178.769 0.403 RESID 34 (K): CA 59.927 59.927 59.467 0.460 RESID 34 (K): CB 32.869 32.869 32.471 0.398 RESID 34 (K): H 7.986 7.986 8.177 -0.191 RESID 35 (A): N 122.190 122.190 121.993 0.197 RESID 35 (A): HA 4.116 4.116 4.044 0.072 RESID 35 (A): C 179.982 179.982 179.036 0.946 RESID 35 (A): CA 55.157 55.157 55.329 -0.172 RESID 35 (A): CB 18.773 18.773 18.247 0.526 RESID 35 (A): H 7.917 7.917 8.290 -0.373 RESID 36 (Y): N 117.701 117.701 120.478 -2.777 RESID 36 (Y): HA 3.818 3.818 4.046 -0.228 RESID 36 (Y): C 176.344 176.344 177.538 -1.194 RESID 36 (Y): CA 61.468 61.468 61.560 -0.092 RESID 36 (Y): CB 38.890 38.890 38.410 0.480 RESID 36 (Y): H 8.402 8.402 7.907 0.495 RESID 37 (R): N 117.423 117.423 119.176 -1.753 RESID 37 (R): HA 3.481 3.481 3.746 -0.265 RESID 37 (R): C 178.825 178.825 178.271 0.554 RESID 37 (R): CA 59.397 59.397 59.754 -0.357 RESID 37 (R): CB 29.710 29.710 30.091 -0.381 RESID 37 (R): H 8.264 8.264 8.530 -0.266 RESID 38 (K): N 117.247 117.247 120.069 -2.822 RESID 38 (K): HA 3.905 3.905 4.030 -0.125 RESID 38 (K): C 179.444 179.444 179.090 0.354 RESID 38 (K): CA 59.450 59.450 59.547 -0.097 RESID 38 (K): CB 32.609 32.609 32.337 0.272 RESID 38 (K): H 7.444 7.444 8.002 -0.558 RESID 39 (L): N 119.901 119.901 119.330 0.571 RESID 39 (L): HA 4.020 4.020 4.183 -0.163 RESID 39 (L): C 178.801 178.801 178.923 -0.122 RESID 39 (L): CA 57.409 57.409 57.669 -0.260 RESID 39 (L): CB 42.388 42.388 41.685 0.703 RESID 39 (L): H 7.707 7.707 8.183 -0.476 RESID 40 (A): N 122.772 122.772 121.979 0.793 RESID 40 (A): HA 3.849 3.849 4.055 -0.206 RESID 40 (A): C 179.446 179.446 179.544 -0.098 RESID 40 (A): CA 55.109 55.109 55.127 -0.018 RESID 40 (A): CB 17.116 17.116 18.176 -1.060 RESID 40 (A): H 8.931 8.931 8.275 0.656 RESID 41 (L): N 115.299 115.299 117.039 -1.740 RESID 41 (L): HA 3.977 3.977 3.924 0.053 RESID 41 (L): C 178.216 178.216 179.431 -1.215 RESID 41 (L): CA 57.088 57.088 57.300 -0.212 RESID 41 (L): CB 42.162 42.162 41.653 0.509 RESID 41 (L): H 7.133 7.133 7.633 -0.500 RESID 42 (K): N 116.812 116.812 118.749 -1.937 RESID 42 (K): HA 3.925 3.925 4.017 -0.092 RESID 42 (K): C 177.560 177.560 178.040 -0.480 RESID 42 (K): CA 57.885 57.885 58.063 -0.178 RESID 42 (K): CB 33.427 33.427 32.795 0.632 RESID 42 (K): H 7.038 7.038 7.590 -0.552 RESID 43 (Y): N 114.022 114.022 114.760 -0.738 RESID 43 (Y): HA 4.665 4.665 4.529 0.136 RESID 43 (Y): C 173.741 173.741 174.200 -0.459 RESID 43 (Y): CA 56.928 56.928 56.801 0.127 RESID 43 (Y): CB 39.579 39.579 37.639 1.940 RESID 43 (Y): H 7.683 7.683 7.976 -0.293 RESID 44 (H): N 120.947 120.947 122.537 -1.590 RESID 44 (H): HA 3.697 3.697 4.227 -0.530 RESID 44 (H): C 174.925 174.925 174.882 0.043 RESID 44 (H): CA 56.229 56.229 56.363 -0.134 RESID 44 (H): CB 30.852 30.852 30.948 -0.096 RESID 44 (H): H 7.814 7.814 7.645 0.169 RESID 45 (P): HA 4.131 4.131 4.346 -0.215 RESID 45 (P): C 177.269 177.269 177.617 -0.348 RESID 45 (P): CA 64.723 64.723 65.363 -0.640 RESID 45 (P): CB 32.070 32.070 31.868 0.202 RESID 46 (D): N 119.127 119.127 117.106 2.021 RESID 46 (D): HA 4.375 4.375 4.512 -0.137 RESID 46 (D): C 177.284 177.284 177.401 -0.117 RESID 46 (D): CA 56.020 56.020 56.308 -0.288 RESID 46 (D): CB 40.221 40.221 40.691 -0.469 RESID 46 (D): H 10.040 10.040 7.628 2.412 RESID 47 (K): N 117.416 117.416 119.252 -1.836 RESID 47 (K): HA 4.315 4.315 4.401 -0.086 RESID 47 (K): C 176.355 176.355 176.975 -0.620 RESID 47 (K): CA 55.880 55.880 57.254 -1.374 RESID 47 (K): CB 33.778 33.778 34.590 -0.812 RESID 47 (K): H 7.826 7.826 7.782 0.044 RESID 48 (N): N 116.573 116.573 118.690 -2.117 RESID 48 (N): HA 5.021 5.021 5.215 -0.194 RESID 48 (N): C 172.992 172.992 173.262 -0.270 RESID 48 (N): CA 50.467 50.467 51.444 -0.977 RESID 48 (N): CB 39.284 39.284 39.182 0.102 RESID 48 (N): H 7.956 7.956 8.435 -0.479 RESID 49 (P): HA 4.448 4.448 4.452 -0.004 RESID 49 (P): C 178.030 178.030 178.277 -0.247 RESID 49 (P): CA 64.468 64.468 64.989 -0.521 RESID 49 (P): CB 32.173 32.173 31.983 0.190 RESID 50 (N): N 115.567 115.567 117.553 -1.986 RESID 50 (N): HA 4.748 4.748 4.518 0.230 RESID 50 (N): C 176.443 176.443 176.691 -0.248 RESID 50 (N): CA 54.677 54.677 55.735 -1.058 RESID 50 (N): CB 39.014 39.014 38.042 0.972 RESID 50 (N): H 8.398 8.398 8.740 -0.342 RESID 51 (E): N 119.270 119.270 119.214 0.056 RESID 51 (E): HA 4.797 4.797 4.410 0.387 RESID 51 (E): C 176.922 176.922 177.948 -1.026 RESID 51 (E): CA 55.916 55.916 57.008 -1.092 RESID 51 (E): CB 29.200 29.200 29.089 0.111 RESID 51 (E): H 7.485 7.485 7.751 -0.266 RESID 52 (G): N 107.541 107.541 108.025 -0.484 RESID 52 (G): C 176.755 176.755 175.776 0.979 RESID 52 (G): CA 47.914 47.914 46.920 0.994 RESID 52 (G): H 8.092 8.092 7.760 0.332 RESID 53 (E): N 121.603 121.603 121.019 0.584 RESID 53 (E): HA 4.065 4.065 4.113 -0.048 RESID 53 (E): C 179.052 179.052 178.820 0.232 RESID 53 (E): CA 59.280 59.280 59.244 0.036 RESID 53 (E): CB 28.968 28.968 29.350 -0.382 RESID 53 (E): H 8.496 8.496 7.781 0.715 RESID 54 (K): N 120.837 120.837 118.851 1.986 RESID 54 (K): HA 3.923 3.923 4.046 -0.123 RESID 54 (K): C 179.058 179.058 179.074 -0.016 RESID 54 (K): CA 58.800 58.800 58.883 -0.083 RESID 54 (K): CB 31.551 31.551 32.197 -0.646 RESID 54 (K): H 7.857 7.857 7.509 0.348 RESID 55 (F): N 118.608 118.608 120.784 -2.176 RESID 55 (F): HA 4.021 4.021 4.117 -0.096 RESID 55 (F): C 178.001 178.001 176.820 1.181 RESID 55 (F): CA 61.911 61.911 60.695 1.216 RESID 55 (F): CB 38.553 38.553 39.039 -0.486 RESID 55 (F): H 8.382 8.382 8.385 -0.003 RESID 56 (K): N 120.898 120.898 119.957 0.941 RESID 56 (K): HA 3.828 3.828 3.878 -0.050 RESID 56 (K): C 178.817 178.817 178.587 0.230 RESID 56 (K): CA 59.877 59.877 60.151 -0.274 RESID 56 (K): CB 32.133 32.133 32.019 0.114 RESID 56 (K): H 8.111 8.111 7.898 0.213 RESID 57 (Q): N 118.600 118.600 118.216 0.384 RESID 57 (Q): HA 4.009 4.009 4.083 -0.074 RESID 57 (Q): C 179.333 179.333 178.667 0.666 RESID 57 (Q): CA 59.109 59.109 58.681 0.428 RESID 57 (Q): CB 28.595 28.595 28.657 -0.062 RESID 57 (Q): H 7.613 7.613 7.601 0.012 RESID 58 (I): N 118.709 118.709 120.738 -2.029 RESID 58 (I): HA 3.559 3.559 3.597 -0.038 RESID 58 (I): C 177.152 177.152 177.964 -0.812 RESID 58 (I): CA 65.068 65.068 65.428 -0.360 RESID 58 (I): CB 38.381 38.381 37.524 0.857 RESID 58 (I): H 8.011 8.011 7.465 0.546 RESID 59 (S): N 116.112 116.112 115.068 1.044 RESID 59 (S): HA 3.948 3.948 3.971 -0.023 RESID 59 (S): C 175.949 175.949 176.808 -0.859 RESID 59 (S): CA 62.315 62.315 62.016 0.299 RESID 59 (S): H 8.030 8.030 8.090 -0.060 RESID 60 (Q): N 122.099 122.099 120.777 1.322 RESID 60 (Q): HA 3.801 3.801 3.903 -0.102 RESID 60 (Q): C 176.942 176.942 178.196 -1.254 RESID 60 (Q): CA 58.762 58.762 58.737 0.025 RESID 60 (Q): CB 28.498 28.498 28.818 -0.320 RESID 60 (Q): H 7.933 7.933 7.813 0.120 RESID 61 (A): N 119.367 119.367 123.058 -3.691 RESID 61 (A): HA 2.636 2.636 3.736 -1.100 RESID 61 (A): C 178.507 178.507 178.820 -0.313 RESID 61 (A): CA 54.126 54.126 55.259 -1.133 RESID 61 (A): CB 18.462 18.462 18.516 -0.054 RESID 61 (A): H 7.354 7.354 8.296 -0.942 RESID 62 (Y): N 115.613 115.613 119.791 -4.178 RESID 62 (Y): HA 3.633 3.633 3.890 -0.257 RESID 62 (Y): C 177.421 177.421 177.693 -0.272 RESID 62 (Y): CA 61.676 61.676 61.370 0.306 RESID 62 (Y): CB 39.162 39.162 37.949 1.213 RESID 62 (Y): H 7.994 7.994 8.655 -0.661 RESID 63 (E): N 121.396 121.396 120.076 1.320 RESID 63 (E): HA 3.347 3.347 3.633 -0.286 RESID 63 (E): C 177.687 177.687 178.171 -0.484 RESID 63 (E): CA 59.562 59.562 59.274 0.288 RESID 63 (E): CB 29.115 29.115 29.092 0.023 RESID 63 (E): H 8.151 8.151 8.046 0.105 RESID 64 (V): N 115.850 115.850 117.271 -1.421 RESID 64 (V): HA 3.377 3.377 3.755 -0.378 RESID 64 (V): C 175.925 175.925 177.923 -1.998 RESID 64 (V): CA 65.806 65.806 64.889 0.917 RESID 64 (V): CB 31.786 31.786 31.361 0.425 RESID 64 (V): H 6.814 6.814 7.159 -0.345 RESID 65 (L): N 111.438 111.438 121.376 -9.938 RESID 65 (L): HA 3.569 3.569 3.925 -0.356 RESID 65 (L): C 177.124 177.124 178.417 -1.293 RESID 65 (L): CA 56.645 56.645 57.143 -0.498 RESID 65 (L): CB 42.589 42.589 40.555 2.034 RESID 65 (L): H 7.398 7.398 8.470 -1.072 RESID 66 (S): N 108.642 108.642 112.455 -3.813 RESID 66 (S): HA 4.028 4.028 4.095 -0.067 RESID 66 (S): C 173.286 173.286 173.808 -0.522 RESID 66 (S): CA 59.232 59.232 60.790 -1.558 RESID 66 (S): CB 63.066 63.066 63.415 -0.349 RESID 66 (S): H 7.700 7.700 7.411 0.289 RESID 67 (D): N 124.276 124.276 120.837 3.439 RESID 67 (D): HA 4.668 4.668 4.789 -0.121 RESID 67 (D): C 174.913 174.913 175.314 -0.401 RESID 67 (D): CA 52.487 52.487 53.195 -0.708 RESID 67 (D): CB 43.218 43.218 42.955 0.264 RESID 67 (D): H 6.879 6.879 7.328 -0.449 RESID 68 (A): N 127.326 127.326 128.678 -1.352 RESID 68 (A): HA 3.853 3.853 3.902 -0.049 RESID 68 (A): C 180.336 180.336 179.080 1.256 RESID 68 (A): CA 55.912 55.912 55.564 0.348 RESID 68 (A): CB 18.645 18.645 18.667 -0.022 RESID 68 (A): H 8.693 8.693 8.835 -0.142 RESID 69 (K): N 116.929 116.929 118.256 -1.327 RESID 69 (K): HA 4.162 4.162 4.048 0.114 RESID 69 (K): C 179.515 179.515 178.773 0.742 RESID 69 (K): CA 58.562 58.562 59.653 -1.091 RESID 69 (K): CB 31.840 31.840 32.058 -0.218 RESID 69 (K): H 7.950 7.950 8.440 -0.490 RESID 70 (K): N 121.286 121.286 118.847 2.439 RESID 70 (K): HA 3.960 3.960 3.972 -0.012 RESID 70 (K): C 179.938 179.938 179.091 0.847 RESID 70 (K): CA 60.066 60.066 59.483 0.583 RESID 70 (K): CB 32.695 32.695 32.154 0.541 RESID 70 (K): H 8.184 8.184 7.621 0.563 RESID 71 (R): N 122.794 122.794 119.789 3.005 RESID 71 (R): HA 3.668 3.668 3.971 -0.303 RESID 71 (R): C 177.356 177.356 178.183 -0.827 RESID 71 (R): CA 60.127 60.127 59.682 0.445 RESID 71 (R): CB 29.668 29.668 30.147 -0.479 RESID 71 (R): H 9.290 9.290 8.174 1.116 RESID 72 (E): N 118.390 118.390 119.541 -1.151 RESID 72 (E): HA 4.096 4.096 4.160 -0.064 RESID 72 (E): C 179.073 179.073 179.208 -0.135 RESID 72 (E): CA 59.456 59.456 59.230 0.226 RESID 72 (E): CB 29.615 29.615 29.638 -0.023 RESID 72 (E): H 7.607 7.607 7.890 -0.283 RESID 73 (L): N 117.921 117.921 119.837 -1.916 RESID 73 (L): HA 4.032 4.032 3.992 0.040 RESID 73 (L): C 179.696 179.696 178.883 0.813 RESID 73 (L): CA 57.597 57.597 57.573 0.024 RESID 73 (L): CB 41.815 41.815 41.724 0.091 RESID 73 (L): H 7.398 7.398 8.077 -0.679 RESID 74 (Y): N 122.662 122.662 119.643 3.019 RESID 74 (Y): HA 4.092 4.092 4.046 0.046 RESID 74 (Y): C 178.166 178.166 178.527 -0.361 RESID 74 (Y): CA 61.458 61.458 61.688 -0.230 RESID 74 (Y): CB 38.778 38.778 38.538 0.239 RESID 74 (Y): H 8.316 8.316 8.258 0.058 RESID 75 (D): N 118.842 118.842 119.233 -0.391 RESID 75 (D): HA 4.423 4.423 4.457 -0.034 RESID 75 (D): C 177.726 177.726 177.383 0.343 RESID 75 (D): CA 56.177 56.177 56.842 -0.665 RESID 75 (D): CB 40.800 40.800 40.678 0.122 RESID 75 (D): H 8.770 8.770 8.116 0.654 RESID 76 (K): N 118.955 118.955 117.535 1.420 RESID 76 (K): HA 4.130 4.130 4.357 -0.227 RESID 76 (K): C 177.006 177.006 176.893 0.113 RESID 76 (K): CA 57.537 57.537 56.183 1.354 RESID 76 (K): CB 33.136 33.136 33.268 -0.132 RESID 76 (K): H 7.610 7.610 7.613 -0.003 N HA C CA CB H RESID 12 (V): 2.313 -0.187 0.002 -0.173 0.871 -0.440 RESID 13 (K): -2.929 -0.208 0.549 0.981 0.757 -0.405 RESID 14 (E): 0.539 0.311 0.788 -0.157 1.079 -0.284 RESID 15 (T): 0.216 0.069 1.001 -0.899 0.791 0.136 RESID 16 (T): -2.944 -0.222 1.373 3.293 2.028 0.696 RESID 17 (Y): -1.811 0.056 -0.599 -4.647 -1.088 -0.794 RESID 18 (Y): -2.897 -0.531 0.158 0.033 -0.816 -1.217 RESID 19 (D): 0.200 -0.037 1.482 0.014 0.039 -0.701 RESID 20 (V): 0.729 -0.164 -0.484 0.386 0.042 -0.347 RESID 21 (L): -2.512 -0.039 -1.065 -0.035 0.506 -0.897 RESID 22 (G): 0.838 ----- 1.300 0.863 ----- 0.510 RESID 23 (V): -7.782 0.262 0.158 -1.063 -0.241 -0.217 RESID 24 (K): -3.369 -0.259 -0.316 -0.130 0.120 -0.016 RESID 25 (P): ----- -2.180 -1.302 -1.497 -0.082 ----- RESID 26 (N): -2.911 -0.275 0.956 -0.582 -1.177 -1.158 RESID 27 (A): -1.449 -0.020 2.046 0.710 -0.560 0.068 RESID 28 (T): -1.451 0.128 -0.196 -0.784 0.948 0.672 RESID 29 (Q): -2.451 0.139 0.760 -0.577 -0.733 0.224 RESID 30 (E): 0.783 -0.043 0.422 0.539 0.072 -0.012 RESID 31 (E): -0.455 -0.207 1.376 0.455 0.753 -0.347 RESID 32 (L): 0.507 -0.042 -1.390 0.682 1.341 -0.124 RESID 33 (K): -0.054 -0.236 -0.470 0.145 0.423 0.259 RESID 34 (K): -1.617 -0.151 0.403 0.460 0.398 -0.191 RESID 35 (A): 0.197 0.072 0.946 -0.172 0.526 -0.373 RESID 36 (Y): -2.777 -0.228 -1.194 -0.092 0.480 0.495 RESID 37 (R): -1.753 -0.265 0.554 -0.357 -0.381 -0.266 RESID 38 (K): -2.822 -0.125 0.354 -0.097 0.272 -0.558 RESID 39 (L): 0.571 -0.163 -0.122 -0.260 0.703 -0.476 RESID 40 (A): 0.793 -0.206 -0.098 -0.018 -1.060 0.656 RESID 41 (L): -1.740 0.053 -1.215 -0.212 0.509 -0.500 RESID 42 (K): -1.937 -0.092 -0.480 -0.178 0.632 -0.552 RESID 43 (Y): -0.738 0.136 -0.459 0.127 1.940 -0.293 RESID 44 (H): -1.590 -0.530 0.043 -0.134 -0.096 0.169 RESID 45 (P): ----- -0.215 -0.348 -0.640 0.202 ----- RESID 46 (D): 2.021 -0.137 -0.117 -0.288 -0.469 2.412 RESID 47 (K): -1.836 -0.086 -0.620 -1.374 -0.812 0.044 RESID 48 (N): -2.117 -0.194 -0.270 -0.977 0.102 -0.479 RESID 49 (P): ----- -0.004 -0.247 -0.521 0.190 ----- RESID 50 (N): -1.986 0.230 -0.248 -1.058 0.972 -0.342 RESID 51 (E): 0.056 0.387 -1.026 -1.092 0.111 -0.266 RESID 52 (G): -0.484 ----- 0.979 0.994 ----- 0.332 RESID 53 (E): 0.584 -0.048 0.232 0.036 -0.382 0.715 RESID 54 (K): 1.986 -0.123 -0.016 -0.083 -0.646 0.348 RESID 55 (F): -2.176 -0.096 1.181 1.216 -0.486 -0.003 RESID 56 (K): 0.941 -0.050 0.230 -0.274 0.114 0.213 RESID 57 (Q): 0.384 -0.074 0.666 0.428 -0.062 0.012 RESID 58 (I): -2.029 -0.038 -0.812 -0.360 0.857 0.546 RESID 59 (S): 1.044 -0.023 -0.859 0.299 ----- -0.060 RESID 60 (Q): 1.322 -0.102 -1.254 0.025 -0.320 0.120 RESID 61 (A): -3.691 -1.100 -0.313 -1.133 -0.054 -0.942 RESID 62 (Y): -4.178 -0.257 -0.272 0.306 1.213 -0.661 RESID 63 (E): 1.320 -0.286 -0.484 0.288 0.023 0.105 RESID 64 (V): -1.421 -0.378 -1.998 0.917 0.425 -0.345 RESID 65 (L): -9.938 -0.356 -1.293 -0.498 2.034 -1.072 RESID 66 (S): -3.813 -0.067 -0.522 -1.558 -0.349 0.289 RESID 67 (D): 3.439 -0.121 -0.401 -0.708 0.264 -0.449 RESID 68 (A): -1.352 -0.049 1.256 0.348 -0.022 -0.142 RESID 69 (K): -1.327 0.114 0.742 -1.091 -0.218 -0.490 RESID 70 (K): 2.439 -0.012 0.847 0.583 0.541 0.563 RESID 71 (R): 3.005 -0.303 -0.827 0.445 -0.479 1.116 RESID 72 (E): -1.151 -0.064 -0.135 0.226 -0.023 -0.283 RESID 73 (L): -1.916 0.040 0.813 0.024 0.091 -0.679 RESID 74 (Y): 3.019 0.046 -0.361 -0.230 0.239 0.058 RESID 75 (D): -0.391 -0.034 0.343 -0.665 0.122 0.654 RESID 76 (K): 1.420 -0.227 0.113 1.354 -0.132 -0.003 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 62 Average Difference: 0.921 +/- 2.366 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 68 Average Difference: 0.125 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 66 Average Difference: -0.005 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 66 Average Difference: 0.107 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 63 Average Difference: -0.184 +/- 0.700 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 62 Average Difference: 0.080 +/- 0.595 ppm