For BMRB entry 25139: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.196 0.708 RESID 48 (A): CB 19.222 19.222 19.467 -0.245 RESID 49 (D): N 119.661 119.661 119.875 -0.214 RESID 49 (D): CA 54.277 54.277 53.626 0.651 RESID 49 (D): CB 41.062 41.062 42.646 -1.584 RESID 49 (D): H 8.462 8.462 8.519 -0.057 RESID 51 (L): HA 4.052 4.052 4.135 -0.083 RESID 51 (L): C 178.514 178.514 178.723 -0.209 RESID 51 (L): CA 58.049 58.049 57.447 0.602 RESID 51 (L): CB 41.193 41.193 41.243 -0.050 RESID 52 (N): N 113.819 113.819 116.615 -2.796 RESID 52 (N): HA 4.835 4.835 4.696 0.139 RESID 52 (N): C 175.964 175.964 176.045 -0.081 RESID 52 (N): CA 54.096 54.096 54.802 -0.706 RESID 52 (N): CB 38.883 38.883 38.624 0.259 RESID 52 (N): H 7.853 7.853 8.190 -0.337 RESID 53 (S): N 114.357 114.357 115.327 -0.970 RESID 53 (S): CA 59.908 59.908 59.056 0.852 RESID 53 (S): CB 64.395 64.395 63.915 0.480 RESID 53 (S): H 8.023 8.023 7.983 0.040 RESID 54 (F): N 121.037 121.037 119.844 1.193 RESID 54 (F): C 175.522 175.522 175.807 -0.285 RESID 54 (F): CA 58.064 58.064 56.939 1.125 RESID 54 (F): CB 43.053 43.053 42.865 0.188 RESID 54 (F): H 7.731 7.731 7.716 0.015 RESID 55 (T): N 116.535 116.535 118.564 -2.029 RESID 55 (T): HA 4.654 4.654 4.706 -0.052 RESID 55 (T): C 173.301 173.301 173.375 -0.074 RESID 55 (T): CA 61.420 61.420 61.227 0.193 RESID 55 (T): CB 71.388 71.388 71.182 0.206 RESID 55 (T): H 8.929 8.929 9.315 -0.386 RESID 56 (A): N 129.359 129.359 129.002 0.357 RESID 56 (A): HA 4.315 4.315 3.986 0.329 RESID 56 (A): C 178.305 178.305 177.312 0.993 RESID 56 (A): CA 52.871 52.871 52.011 0.860 RESID 56 (A): CB 19.324 19.324 19.088 0.236 RESID 56 (A): H 8.907 8.907 8.627 0.280 RESID 57 (G): N 106.331 106.331 109.438 -3.107 RESID 57 (G): CA 44.611 44.611 43.814 0.797 RESID 57 (G): H 7.978 7.978 8.146 -0.168 RESID 59 (P): HA 4.324 4.324 4.359 -0.035 RESID 59 (P): C 177.466 177.466 177.471 -0.005 RESID 59 (P): CA 64.484 64.484 62.986 1.498 RESID 59 (P): CB 31.735 31.735 32.106 -0.371 RESID 60 (G): N 109.688 109.688 107.867 1.821 RESID 60 (G): C 173.555 173.555 173.031 0.524 RESID 60 (G): CA 45.541 45.541 44.924 0.617 RESID 60 (G): H 8.402 8.402 8.802 -0.400 RESID 61 (F): N 122.491 122.491 121.954 0.537 RESID 61 (F): C 175.146 175.146 174.613 0.533 RESID 61 (F): CA 58.282 58.282 56.734 1.548 RESID 61 (F): CB 38.699 38.699 41.198 -2.499 RESID 61 (F): H 7.957 7.957 7.215 0.742 RESID 62 (V): N 121.128 121.128 117.830 3.298 RESID 62 (V): HA 5.085 5.085 5.238 -0.153 RESID 62 (V): C 174.937 174.937 174.705 0.232 RESID 62 (V): CA 59.708 59.708 59.150 0.558 RESID 62 (V): CB 36.432 36.432 35.506 0.926 RESID 62 (V): H 7.994 7.994 9.052 -1.058 RESID 63 (L): N 124.386 124.386 123.410 0.976 RESID 63 (L): HA 3.316 3.316 4.750 -1.434 RESID 63 (L): C 175.278 175.278 177.116 -1.838 RESID 63 (L): CA 56.288 56.288 55.401 0.887 RESID 63 (L): CB 44.118 44.118 42.842 1.276 RESID 63 (L): H 7.572 7.572 8.875 -1.303 RESID 64 (D): N 126.746 126.746 124.257 2.489 RESID 64 (D): C 177.801 177.801 177.188 0.613 RESID 64 (D): CA 51.721 51.721 54.677 -2.956 RESID 64 (D): CB 40.398 40.398 40.923 -0.525 RESID 64 (D): H 8.552 8.552 8.414 0.138 RESID 65 (T): C 175.002 175.002 175.255 -0.253 RESID 65 (T): CB 67.919 67.919 66.684 1.235 RESID 66 (Q): N 120.804 120.804 120.439 0.365 RESID 66 (Q): HA 3.877 3.877 3.982 -0.105 RESID 66 (Q): C 178.901 178.901 177.582 1.319 RESID 66 (Q): CA 59.416 59.416 58.469 0.946 RESID 66 (Q): CB 27.924 27.924 28.180 -0.256 RESID 66 (Q): H 8.447 8.447 8.266 0.181 RESID 67 (A): N 121.267 121.267 122.121 -0.854 RESID 67 (A): HA 3.957 3.957 4.101 -0.144 RESID 67 (A): C 176.777 176.777 178.977 -2.200 RESID 67 (A): CA 54.324 54.324 54.152 0.172 RESID 67 (A): CB 18.620 18.620 18.029 0.591 RESID 67 (A): H 7.791 7.791 7.683 0.108 RESID 68 (S): N 113.339 113.339 113.287 0.052 RESID 68 (S): HA 4.061 4.061 4.158 -0.097 RESID 68 (S): C 175.875 175.875 176.588 -0.713 RESID 68 (S): CA 62.970 62.970 60.665 2.305 RESID 68 (S): CB 61.330 61.330 63.427 -2.097 RESID 68 (S): H 7.785 7.785 7.554 0.231 RESID 69 (V): N 125.140 125.140 116.442 8.698 RESID 69 (V): HA 4.076 4.076 4.246 -0.170 RESID 69 (V): C 176.384 176.384 176.986 -0.602 RESID 69 (V): CA 65.731 65.731 64.661 1.070 RESID 69 (V): CB 31.489 31.489 31.505 -0.016 RESID 69 (V): H 8.572 8.572 7.969 0.603 RESID 70 (S): N 116.704 116.704 114.303 2.401 RESID 70 (S): HA 4.229 4.229 4.282 -0.053 RESID 70 (S): C 174.101 174.101 175.213 -1.112 RESID 70 (S): CA 61.627 61.627 59.528 2.099 RESID 70 (S): H 7.951 7.951 7.690 0.261 RESID 71 (N): N 117.576 117.576 117.081 0.495 RESID 71 (N): HA 4.802 4.802 4.643 0.159 RESID 71 (N): C 174.332 174.332 174.770 -0.438 RESID 71 (N): CA 52.439 52.439 52.901 -0.462 RESID 71 (N): CB 40.467 40.467 40.099 0.368 RESID 71 (N): H 7.131 7.131 7.487 -0.356 RESID 72 (G): N 103.925 103.925 105.578 -1.653 RESID 72 (G): C 174.710 174.710 173.535 1.175 RESID 72 (G): CA 44.549 44.549 44.459 0.090 RESID 72 (G): H 7.338 7.338 7.370 -0.032 RESID 73 (A): N 124.942 124.942 123.342 1.600 RESID 73 (A): HA 4.172 4.172 4.524 -0.352 RESID 73 (A): C 175.896 175.896 176.303 -0.407 RESID 73 (A): CA 52.673 52.673 52.001 0.672 RESID 73 (A): CB 20.056 20.056 20.009 0.046 RESID 73 (A): H 8.032 8.032 7.786 0.246 RESID 74 (T): N 113.423 113.423 116.807 -3.384 RESID 74 (T): HA 4.678 4.678 4.577 0.101 RESID 74 (T): C 173.339 173.339 173.277 0.062 RESID 74 (T): CA 61.545 61.545 60.526 1.019 RESID 74 (T): CB 71.319 71.319 71.466 -0.147 RESID 74 (T): H 8.530 8.530 8.242 0.288 RESID 75 (F): N 128.180 128.180 129.541 -1.361 RESID 75 (F): HA 4.604 4.604 4.840 -0.236 RESID 75 (F): C 174.623 174.623 174.919 -0.296 RESID 75 (F): CA 57.616 57.616 56.776 0.841 RESID 75 (F): CB 38.675 38.675 38.509 0.166 RESID 75 (F): H 9.146 9.146 9.144 0.002 RESID 76 (L): N 127.849 127.849 126.199 1.650 RESID 76 (L): HA 4.351 4.351 4.637 -0.286 RESID 76 (L): C 176.339 176.339 176.416 -0.077 RESID 76 (L): CA 55.983 55.983 55.471 0.512 RESID 76 (L): CB 42.330 42.330 42.594 -0.264 RESID 76 (L): H 8.635 8.635 8.405 0.230 RESID 77 (E): N 115.131 115.131 120.516 -5.385 RESID 77 (E): HA 4.408 4.408 4.562 -0.154 RESID 77 (E): C 174.734 174.734 174.571 0.163 RESID 77 (E): CA 56.353 56.353 55.408 0.945 RESID 77 (E): CB 33.207 33.207 32.912 0.295 RESID 77 (E): H 7.252 7.252 7.802 -0.550 RESID 78 (S): N 118.016 118.016 119.237 -1.221 RESID 78 (S): HA 5.561 5.561 5.410 0.151 RESID 78 (S): C 171.968 171.968 172.709 -0.741 RESID 78 (S): CA 54.061 54.061 55.184 -1.123 RESID 78 (S): CB 64.074 64.074 63.115 0.959 RESID 78 (S): H 9.033 9.033 8.599 0.434 RESID 79 (P): CA 62.600 62.600 62.878 -0.278 RESID 79 (P): CB 32.410 32.410 32.912 -0.502 RESID 80 (T): N 118.079 118.079 114.129 3.950 RESID 80 (T): HA 4.342 4.342 4.371 -0.029 RESID 80 (T): C 174.494 174.494 174.267 0.227 RESID 80 (T): CA 61.453 61.453 60.157 1.296 RESID 80 (T): CB 67.797 67.797 68.265 -0.468 RESID 80 (T): H 8.670 8.670 8.187 0.483 RESID 81 (V): N 117.395 117.395 117.595 -0.200 RESID 81 (V): HA 4.607 4.607 3.962 0.645 RESID 81 (V): C 175.518 175.518 175.313 0.205 RESID 81 (V): CA 59.114 59.114 62.504 -3.390 RESID 81 (V): CB 34.595 34.595 32.765 1.830 RESID 81 (V): H 7.448 7.448 7.375 0.073 RESID 82 (R): N 117.852 117.852 118.768 -0.916 RESID 82 (R): HA 4.521 4.521 4.851 -0.330 RESID 82 (R): C 176.992 176.992 175.371 1.621 RESID 82 (R): CA 56.385 56.385 54.700 1.685 RESID 82 (R): CB 31.602 31.602 30.630 0.972 RESID 82 (R): H 8.710 8.710 8.699 0.011 RESID 83 (R): N 117.035 117.035 118.603 -1.568 RESID 83 (R): HA 5.322 5.322 4.639 0.683 RESID 83 (R): C 177.379 177.379 176.746 0.633 RESID 83 (R): CA 53.684 53.684 54.530 -0.846 RESID 83 (R): CB 33.041 33.041 34.028 -0.987 RESID 83 (R): H 7.292 7.292 7.711 -0.419 RESID 84 (G): N 114.911 114.911 110.675 4.236 RESID 84 (G): C 176.940 176.940 175.221 1.719 RESID 84 (G): CA 48.672 48.672 46.811 1.861 RESID 84 (G): H 9.255 9.255 8.999 0.256 RESID 85 (W): N 121.810 121.810 121.003 0.807 RESID 85 (W): HA 4.167 4.167 4.295 -0.128 RESID 85 (W): C 178.272 178.272 177.572 0.700 RESID 85 (W): CA 60.045 60.045 58.366 1.679 RESID 85 (W): CB 29.217 29.217 29.222 -0.005 RESID 85 (W): H 9.963 9.963 7.848 2.115 RESID 86 (D): N 116.400 116.400 120.424 -4.024 RESID 86 (D): HA 4.393 4.393 4.517 -0.124 RESID 86 (D): C 178.803 178.803 177.806 0.997 RESID 86 (D): CA 57.054 57.054 56.623 0.431 RESID 86 (D): CB 40.733 40.733 40.321 0.413 RESID 86 (D): H 6.934 6.934 7.776 -0.842 RESID 87 (C): N 122.454 122.454 119.502 2.952 RESID 87 (C): HA 4.250 4.250 4.268 -0.018 RESID 87 (C): C 174.956 174.956 176.456 -1.500 RESID 87 (C): CA 57.147 57.147 60.665 -3.518 RESID 87 (C): CB 37.485 37.485 26.289 11.196 RESID 87 (C): H 7.603 7.603 7.427 0.176 RESID 88 (V): N 119.192 119.192 120.604 -1.412 RESID 88 (V): HA 2.458 2.458 3.144 -0.686 RESID 88 (V): C 177.413 177.413 177.904 -0.491 RESID 88 (V): CA 66.976 66.976 65.816 1.160 RESID 88 (V): CB 30.242 30.242 30.550 -0.308 RESID 88 (V): H 7.192 7.192 7.683 -0.491 RESID 89 (R): N 118.185 118.185 118.999 -0.814 RESID 89 (R): HA 3.680 3.680 3.939 -0.259 RESID 89 (R): C 178.677 178.677 177.952 0.725 RESID 89 (R): CA 59.955 59.955 59.115 0.840 RESID 89 (R): CB 29.791 29.791 29.442 0.349 RESID 89 (R): H 7.971 7.971 7.747 0.224 RESID 90 (A): N 120.815 120.815 121.984 -1.169 RESID 90 (A): HA 4.075 4.075 4.169 -0.094 RESID 90 (A): C 177.416 177.416 178.828 -1.412 RESID 90 (A): CA 54.254 54.254 54.299 -0.045 RESID 90 (A): CB 17.436 17.436 17.890 -0.454 RESID 90 (A): H 7.453 7.453 7.951 -0.498 RESID 91 (C): N 120.380 120.380 116.168 4.212 RESID 91 (C): HA 4.371 4.371 4.358 0.013 RESID 91 (C): C 176.654 176.654 176.098 0.556 RESID 91 (C): CA 57.695 57.695 61.327 -3.632 RESID 91 (C): CB 37.704 37.704 25.398 12.306 RESID 91 (C): H 7.944 7.944 7.585 0.359 RESID 92 (C): N 116.270 116.270 119.246 -2.976 RESID 92 (C): HA 4.404 4.404 4.508 -0.104 RESID 92 (C): C 175.628 175.628 176.485 -0.857 RESID 92 (C): CA 58.706 58.706 61.164 -2.458 RESID 92 (C): CB 42.149 42.149 27.037 15.112 RESID 92 (C): H 8.315 8.315 7.687 0.628 RESID 93 (T): N 107.283 107.283 109.660 -2.377 RESID 93 (T): HA 4.481 4.481 4.278 0.203 RESID 93 (T): C 173.606 173.606 175.467 -1.861 RESID 93 (T): CA 61.402 61.402 63.370 -1.968 RESID 93 (T): CB 69.046 69.046 69.281 -0.235 RESID 93 (T): H 7.445 7.445 7.277 0.168 RESID 94 (T): N 121.432 121.432 120.324 1.108 RESID 94 (T): HA 4.398 4.398 4.452 -0.054 RESID 94 (T): C 173.493 173.493 174.874 -1.381 RESID 94 (T): CA 62.726 62.726 63.178 -0.452 RESID 94 (T): CB 69.704 69.704 68.762 0.942 RESID 94 (T): H 7.553 7.553 8.006 -0.453 RESID 95 (Q): N 129.410 129.410 128.371 1.039 RESID 95 (Q): HA 3.944 3.944 4.060 -0.116 RESID 95 (Q): C 176.293 176.293 176.816 -0.523 RESID 95 (Q): CA 58.040 58.040 58.711 -0.670 RESID 95 (Q): CB 28.256 28.256 28.871 -0.615 RESID 95 (Q): H 8.812 8.812 9.013 -0.201 RESID 96 (N): N 115.015 115.015 115.336 -0.321 RESID 96 (N): HA 4.199 4.199 4.757 -0.558 RESID 96 (N): C 172.260 172.260 173.606 -1.346 RESID 96 (N): CA 55.567 55.567 52.934 2.633 RESID 96 (N): CB 36.837 36.837 39.042 -2.205 RESID 96 (N): H 8.791 8.791 8.195 0.596 RESID 97 (C): N 115.830 115.830 119.742 -3.912 RESID 97 (C): HA 4.101 4.101 4.560 -0.459 RESID 97 (C): C 175.025 175.025 174.084 0.941 RESID 97 (C): CA 58.148 58.148 59.714 -1.566 RESID 97 (C): CB 43.234 43.234 26.936 16.298 RESID 97 (C): H 7.651 7.651 7.765 -0.114 RESID 98 (N): N 125.148 125.148 125.585 -0.437 RESID 98 (N): HA 5.133 5.133 5.010 0.123 RESID 98 (N): C 171.892 171.892 174.276 -2.384 RESID 98 (N): CA 53.194 53.194 53.955 -0.761 RESID 98 (N): CB 39.948 39.948 41.297 -1.349 RESID 98 (N): H 8.736 8.736 8.390 0.346 RESID 99 (L): N 120.898 120.898 121.065 -0.167 RESID 99 (L): C 173.084 173.084 174.234 -1.150 RESID 99 (L): CA 56.120 56.120 53.599 2.521 RESID 99 (L): CB 44.328 44.328 45.086 -0.758 RESID 99 (L): H 8.200 8.200 8.215 -0.015 RESID 100 (A): N 128.085 128.085 130.050 -1.965 RESID 100 (A): C 174.938 174.938 175.306 -0.368 RESID 100 (A): CA 49.747 49.747 50.582 -0.835 RESID 100 (A): CB 20.714 20.714 20.622 0.093 RESID 100 (A): H 9.156 9.156 9.319 -0.163 RESID 101 (L): N 128.723 128.723 128.094 0.629 RESID 101 (L): HA 5.142 5.142 5.234 -0.092 RESID 101 (L): C 174.379 174.379 175.365 -0.986 RESID 101 (L): CA 53.853 53.853 54.483 -0.630 RESID 101 (L): CB 45.307 45.307 44.727 0.580 RESID 101 (L): H 9.578 9.578 8.970 0.608 RESID 102 (V): N 119.417 119.417 118.558 0.859 RESID 102 (V): HA 5.528 5.528 5.278 0.250 RESID 102 (V): C 173.660 173.660 174.204 -0.544 RESID 102 (V): CA 58.620 58.620 58.917 -0.297 RESID 102 (V): CB 34.273 34.273 35.901 -1.628 RESID 102 (V): H 9.297 9.297 9.365 -0.068 RESID 103 (E): N 124.427 124.427 123.776 0.651 RESID 103 (E): HA 3.865 3.865 4.645 -0.780 RESID 103 (E): C 176.319 176.319 175.664 0.655 RESID 103 (E): CA 54.101 54.101 54.542 -0.441 RESID 103 (E): CB 32.201 32.201 32.088 0.113 RESID 103 (E): H 7.749 7.749 8.388 -0.639 RESID 104 (L): N 127.294 127.294 125.563 1.731 RESID 104 (L): HA 4.320 4.320 4.539 -0.219 RESID 104 (L): C 176.593 176.593 177.552 -0.959 RESID 104 (L): CA 56.084 56.084 53.176 2.908 RESID 104 (L): CB 42.391 42.391 42.488 -0.097 RESID 104 (L): H 8.323 8.323 8.473 -0.150 RESID 105 (Q): N 121.361 121.361 117.539 3.822 RESID 105 (Q): C 172.868 172.868 174.429 -1.561 RESID 105 (Q): CA 53.406 53.406 56.577 -3.171 RESID 105 (Q): CB 29.729 29.729 27.527 2.201 RESID 105 (Q): H 8.095 8.095 8.273 -0.178 RESID 106 (P): HA 4.409 4.409 4.303 0.106 RESID 106 (P): C 177.770 177.770 176.695 1.075 RESID 106 (P): CA 64.485 64.485 64.971 -0.486 RESID 106 (P): CB 31.768 31.768 32.039 -0.271 RESID 107 (D): N 116.484 116.484 114.790 1.694 RESID 107 (D): HA 4.440 4.440 4.548 -0.108 RESID 107 (D): C 176.749 176.749 176.671 0.078 RESID 107 (D): CA 55.455 55.455 54.509 0.946 RESID 107 (D): CB 39.888 39.888 40.469 -0.581 RESID 107 (D): H 8.638 8.638 8.195 0.443 RESID 108 (R): N 117.895 117.895 121.350 -3.455 RESID 108 (R): HA 4.490 4.490 4.509 -0.019 RESID 108 (R): C 176.111 176.111 177.369 -1.258 RESID 108 (R): CA 55.265 55.265 55.523 -0.258 RESID 108 (R): CB 31.076 31.076 30.076 1.000 RESID 108 (R): H 7.905 7.905 8.095 -0.190 RESID 109 (G): N 108.307 108.307 107.717 0.590 RESID 109 (G): C 173.949 173.949 174.818 -0.869 RESID 109 (G): CA 44.551 44.551 46.464 -1.913 RESID 109 (G): H 7.753 7.753 8.556 -0.803 RESID 110 (E): N 120.035 120.035 122.496 -2.461 RESID 110 (E): HA 4.091 4.091 4.613 -0.522 RESID 110 (E): C 177.045 177.045 176.713 0.332 RESID 110 (E): CA 58.282 58.282 56.091 2.191 RESID 110 (E): CB 29.673 29.673 31.275 -1.602 RESID 110 (E): H 8.509 8.509 7.968 0.541 RESID 111 (D): N 121.160 121.160 121.475 -0.315 RESID 111 (D): HA 4.570 4.570 4.540 0.030 RESID 111 (D): C 175.089 175.089 175.747 -0.658 RESID 111 (D): CA 54.591 54.591 55.915 -1.324 RESID 111 (D): CB 42.432 42.432 41.171 1.261 RESID 111 (D): H 8.916 8.916 8.181 0.735 RESID 112 (A): N 122.130 122.130 118.537 3.593 RESID 112 (A): C 178.120 178.120 175.278 2.842 RESID 112 (A): CA 53.259 53.259 50.466 2.793 RESID 112 (A): CB 19.770 19.770 21.995 -2.225 RESID 112 (A): H 7.361 7.361 7.306 0.055 RESID 113 (I): N 113.780 113.780 113.170 0.610 RESID 113 (I): HA 4.886 4.886 4.881 0.005 RESID 113 (I): C 174.258 174.258 175.103 -0.845 RESID 113 (I): CA 59.512 59.512 59.169 0.343 RESID 113 (I): CB 41.848 41.848 41.684 0.164 RESID 113 (I): H 7.667 7.667 8.230 -0.563 RESID 114 (A): N 122.673 122.673 126.067 -3.394 RESID 114 (A): C 176.984 176.984 176.707 0.277 RESID 114 (A): CA 51.564 51.564 53.076 -1.512 RESID 114 (A): CB 20.582 20.582 19.618 0.964 RESID 114 (A): H 8.904 8.904 8.891 0.013 RESID 115 (A): N 116.486 116.486 116.427 0.059 RESID 115 (A): HA 4.355 4.355 4.467 -0.112 RESID 115 (A): C 174.138 174.138 174.264 -0.126 RESID 115 (A): CA 52.320 52.320 50.717 1.603 RESID 115 (A): CB 22.983 22.983 21.419 1.564 RESID 115 (A): H 7.182 7.182 7.240 -0.058 RESID 116 (C): N 120.099 120.099 119.635 0.464 RESID 116 (C): HA 5.331 5.331 5.193 0.138 RESID 116 (C): C 176.609 176.609 172.503 4.106 RESID 116 (C): CA 53.949 53.949 56.275 -2.326 RESID 116 (C): CB 40.384 40.384 28.888 11.496 RESID 116 (C): H 8.298 8.298 7.838 0.460 RESID 117 (F): N 126.406 126.406 125.590 0.816 RESID 117 (F): HA 5.199 5.199 5.181 0.018 RESID 117 (F): C 173.385 173.385 174.108 -0.723 RESID 117 (F): CA 56.254 56.254 56.062 0.192 RESID 117 (F): CB 41.681 41.681 41.353 0.327 RESID 117 (F): H 9.712 9.712 9.104 0.608 RESID 118 (L): N 122.119 122.119 124.726 -2.607 RESID 118 (L): HA 5.166 5.166 5.411 -0.245 RESID 118 (L): C 175.097 175.097 176.057 -0.960 RESID 118 (L): CA 53.904 53.904 54.497 -0.593 RESID 118 (L): CB 42.298 42.298 43.366 -1.068 RESID 118 (L): H 8.719 8.719 9.439 -0.720 RESID 119 (I): N 125.324 125.324 122.810 2.514 RESID 119 (I): HA 4.877 4.877 4.942 -0.065 RESID 119 (I): C 173.825 173.825 175.630 -1.805 RESID 119 (I): CA 59.107 59.107 59.919 -0.812 RESID 119 (I): CB 41.510 41.510 42.065 -0.555 RESID 119 (I): H 8.986 8.986 9.038 -0.052 RESID 120 (N): N 121.534 121.534 124.599 -3.065 RESID 120 (N): HA 5.390 5.390 4.704 0.686 RESID 120 (N): C 176.098 176.098 175.880 0.218 RESID 120 (N): CA 51.457 51.457 55.885 -4.428 RESID 120 (N): CB 39.918 39.918 39.061 0.857 RESID 120 (N): H 8.694 8.694 9.072 -0.378 RESID 121 (C): N 122.779 122.779 116.402 6.377 RESID 121 (C): HA 4.483 4.483 4.080 0.403 RESID 121 (C): C 173.195 173.195 173.606 -0.411 RESID 121 (C): CA 55.764 55.764 59.837 -4.073 RESID 121 (C): CB 41.707 41.707 25.266 16.441 RESID 121 (C): H 10.668 10.668 8.583 2.085 RESID 122 (L): N 121.063 121.063 117.474 3.589 RESID 122 (L): HA 5.365 5.365 5.493 -0.128 RESID 122 (L): C 176.743 176.743 175.502 1.241 RESID 122 (L): CA 53.664 53.664 52.954 0.710 RESID 122 (L): CB 44.234 44.234 46.025 -1.791 RESID 122 (L): H 8.256 8.256 7.953 0.303 RESID 123 (Y): N 123.081 123.081 122.203 0.878 RESID 123 (Y): HA 4.043 4.043 4.715 -0.672 RESID 123 (Y): C 173.633 173.633 174.870 -1.237 RESID 123 (Y): CA 57.888 57.888 58.193 -0.305 RESID 123 (Y): CB 41.081 41.081 41.623 -0.542 RESID 123 (Y): H 8.990 8.990 8.973 0.017 RESID 124 (E): N 128.742 128.742 127.111 1.631 RESID 124 (E): HA 3.550 3.550 3.739 -0.189 RESID 124 (E): C 174.835 174.835 175.440 -0.605 RESID 124 (E): CA 57.632 57.632 57.495 0.137 RESID 124 (E): CB 26.895 26.895 27.304 -0.409 RESID 124 (E): H 9.135 9.135 8.756 0.379 RESID 125 (Q): N 108.066 108.066 109.149 -1.083 RESID 125 (Q): HA 3.721 3.721 3.847 -0.126 RESID 125 (Q): C 174.627 174.627 174.567 0.060 RESID 125 (Q): CA 58.039 58.039 57.730 0.310 RESID 125 (Q): CB 27.328 27.328 27.657 -0.329 RESID 125 (Q): H 8.390 8.390 8.441 -0.051 RESID 126 (N): N 118.528 118.528 117.452 1.076 RESID 126 (N): C 173.713 173.713 174.522 -0.809 RESID 126 (N): CA 52.189 52.189 52.784 -0.595 RESID 126 (N): CB 40.801 40.801 39.828 0.973 RESID 126 (N): H 8.092 8.092 7.913 0.179 RESID 127 (F): N 124.680 124.680 122.049 2.631 RESID 127 (F): HA 5.037 5.037 4.733 0.304 RESID 127 (F): C 177.125 177.125 176.324 0.801 RESID 127 (F): CA 58.413 58.413 57.846 0.567 RESID 127 (F): CB 39.244 39.244 38.354 0.890 RESID 127 (F): H 9.026 9.026 8.903 0.123 RESID 128 (V): N 119.455 119.455 118.909 0.546 RESID 128 (V): C 175.886 175.886 175.899 -0.013 RESID 128 (V): CA 60.919 60.919 61.104 -0.185 RESID 128 (V): CB 33.194 33.194 31.754 1.440 RESID 128 (V): H 8.364 8.364 7.600 0.764 RESID 129 (C): N 116.130 116.130 121.284 -5.154 RESID 129 (C): HA 3.477 3.477 3.918 -0.441 RESID 129 (C): C 170.569 170.569 173.816 -3.247 RESID 129 (C): CA 56.150 56.150 59.873 -3.724 RESID 129 (C): CB 44.617 44.617 26.008 18.609 RESID 129 (C): H 5.390 5.390 7.028 -1.638 RESID 130 (K): N 120.071 120.071 125.236 -5.165 RESID 130 (K): HA 4.561 4.561 4.104 0.457 RESID 130 (K): C 176.853 176.853 174.275 2.578 RESID 130 (K): CA 53.887 53.887 54.557 -0.670 RESID 130 (K): CB 35.642 35.642 34.313 1.329 RESID 130 (K): H 8.066 8.066 7.730 0.336 RESID 131 (F): N 118.415 118.415 119.649 -1.234 RESID 131 (F): HA 4.607 4.607 5.428 -0.821 RESID 131 (F): C 174.013 174.013 175.241 -1.228 RESID 131 (F): CA 57.711 57.711 56.066 1.645 RESID 131 (F): CB 44.080 44.080 43.262 0.818 RESID 131 (F): H 8.714 8.714 8.147 0.567 RESID 132 (A): N 124.209 124.209 122.824 1.385 RESID 132 (A): HA 4.617 4.617 5.043 -0.426 RESID 132 (A): C 174.352 174.352 174.368 -0.016 RESID 132 (A): CA 51.441 51.441 49.515 1.926 RESID 132 (A): CB 20.464 20.464 20.862 -0.398 RESID 132 (A): H 9.295 9.295 9.099 0.196 RESID 133 (P): HA 4.883 4.883 5.429 -0.546 RESID 133 (P): C 173.923 173.923 176.504 -2.581 RESID 133 (P): CA 63.071 63.071 62.650 0.421 RESID 133 (P): CB 31.603 31.603 32.560 -0.957 RESID 134 (R): N 126.071 126.071 124.377 1.694 RESID 134 (R): HA 4.255 4.255 4.751 -0.496 RESID 134 (R): C 177.065 177.065 175.647 1.418 RESID 134 (R): CA 57.164 57.164 54.508 2.655 RESID 134 (R): CB 32.183 32.183 31.833 0.350 RESID 134 (R): H 8.672 8.672 8.538 0.134 RESID 135 (E): N 125.683 125.683 120.868 4.815 RESID 135 (E): HA 4.353 4.353 4.478 -0.125 RESID 135 (E): C 178.081 178.081 177.346 0.735 RESID 135 (E): CA 57.651 57.651 56.875 0.776 RESID 135 (E): CB 29.996 29.996 30.335 -0.339 RESID 135 (E): H 8.603 8.603 8.870 -0.267 RESID 136 (G): N 110.031 110.031 108.339 1.692 RESID 136 (G): C 173.079 173.079 172.491 0.588 RESID 136 (G): CA 45.778 45.778 44.649 1.129 RESID 136 (G): H 9.036 9.036 8.212 0.824 RESID 137 (F): HA 5.675 5.675 5.680 -0.005 RESID 137 (F): C 174.936 174.936 174.187 0.749 RESID 137 (F): CA 56.084 56.084 55.940 0.144 RESID 137 (F): CB 44.696 44.696 43.077 1.619 RESID 138 (I): N 117.417 117.417 113.513 3.904 RESID 138 (I): HA 4.507 4.507 4.712 -0.205 RESID 138 (I): C 173.858 173.858 173.144 0.714 RESID 138 (I): CA 60.620 60.620 59.683 0.937 RESID 138 (I): CB 42.597 42.597 41.346 1.251 RESID 138 (I): H 8.777 8.777 8.966 -0.189 RESID 139 (N): N 117.201 117.201 117.493 -0.292 RESID 139 (N): HA 6.059 6.059 5.491 0.568 RESID 139 (N): C 173.721 173.721 174.279 -0.558 RESID 139 (N): CA 50.230 50.230 51.545 -1.315 RESID 139 (N): CB 43.861 43.861 42.147 1.714 RESID 139 (N): H 8.872 8.872 8.476 0.396 RESID 140 (Y): N 123.991 123.991 120.567 3.424 RESID 140 (Y): HA 5.178 5.178 4.680 0.498 RESID 140 (Y): C 174.791 174.791 175.161 -0.370 RESID 140 (Y): CA 57.072 57.072 58.743 -1.671 RESID 140 (Y): CB 41.670 41.670 39.367 2.304 RESID 140 (Y): H 9.526 9.526 9.061 0.465 RESID 141 (L): N 122.779 122.779 122.335 0.444 RESID 141 (L): C 175.404 175.404 177.587 -2.183 RESID 141 (L): CA 55.103 55.103 52.892 2.211 RESID 141 (L): CB 45.161 45.161 45.638 -0.477 RESID 141 (L): H 9.010 9.010 9.059 -0.049 RESID 142 (T): N 113.189 113.189 112.880 0.309 RESID 142 (T): HA 4.061 4.061 4.365 -0.304 RESID 142 (T): C 175.940 175.940 176.395 -0.455 RESID 142 (T): CA 61.389 61.389 60.832 0.557 RESID 142 (T): CB 69.779 69.779 70.545 -0.766 RESID 142 (T): H 7.737 7.737 8.089 -0.352 RESID 143 (R): N 120.975 120.975 120.793 0.182 RESID 143 (R): HA 3.938 3.938 3.963 -0.025 RESID 143 (R): C 178.690 178.690 177.855 0.835 RESID 143 (R): CA 59.748 59.748 59.257 0.492 RESID 143 (R): CB 30.145 30.145 29.595 0.551 RESID 143 (R): H 8.149 8.149 8.229 -0.080 RESID 144 (E): N 116.997 116.997 119.092 -2.095 RESID 144 (E): HA 4.109 4.109 4.278 -0.169 RESID 144 (E): C 178.442 178.442 177.871 0.571 RESID 144 (E): CA 59.863 59.863 58.796 1.067 RESID 144 (E): CB 29.582 29.582 30.322 -0.740 RESID 144 (E): H 8.622 8.622 7.747 0.875 RESID 145 (V): N 111.213 111.213 116.154 -4.941 RESID 145 (V): HA 4.411 4.411 4.149 0.262 RESID 145 (V): C 176.965 176.965 177.301 -0.336 RESID 145 (V): CA 62.594 62.594 63.563 -0.969 RESID 145 (V): CB 32.082 32.082 31.433 0.649 RESID 145 (V): H 7.227 7.227 7.534 -0.307 RESID 146 (Y): N 123.512 123.512 122.642 0.870 RESID 146 (Y): HA 3.880 3.880 4.086 -0.206 RESID 146 (Y): C 176.377 176.377 176.436 -0.059 RESID 146 (Y): CA 62.537 62.537 62.852 -0.315 RESID 146 (Y): CB 38.339 38.339 38.847 -0.508 RESID 146 (Y): H 8.492 8.492 8.764 -0.272 RESID 147 (R): N 116.680 116.680 116.262 0.418 RESID 147 (R): HA 3.814 3.814 3.941 -0.127 RESID 147 (R): C 178.858 178.858 177.900 0.958 RESID 147 (R): CA 59.696 59.696 58.685 1.010 RESID 147 (R): CB 29.665 29.665 29.394 0.271 RESID 147 (R): H 8.053 8.053 8.551 -0.498 RESID 148 (S): N 115.306 115.306 114.056 1.250 RESID 148 (S): HA 3.998 3.998 4.178 -0.180 RESID 148 (S): C 175.786 175.786 175.780 0.006 RESID 148 (S): CA 62.006 62.006 59.405 2.601 RESID 148 (S): H 7.139 7.139 7.490 -0.351 RESID 149 (Y): N 123.207 123.207 122.598 0.609 RESID 149 (Y): C 175.831 175.831 177.826 -1.995 RESID 149 (Y): CA 60.600 60.600 61.507 -0.907 RESID 149 (Y): CB 38.781 38.781 38.455 0.326 RESID 149 (Y): H 7.253 7.253 7.690 -0.437 RESID 150 (R): N 118.708 118.708 117.091 1.617 RESID 150 (R): HA 3.346 3.346 3.970 -0.624 RESID 150 (R): C 177.644 177.644 177.862 -0.218 RESID 150 (R): CA 57.323 57.323 57.467 -0.144 RESID 150 (R): CB 28.854 28.854 29.244 -0.390 RESID 150 (R): H 8.441 8.441 7.491 0.950 RESID 151 (Q): N 116.551 116.551 116.855 -0.304 RESID 151 (Q): HA 3.957 3.957 4.155 -0.198 RESID 151 (Q): C 177.987 177.987 177.413 0.574 RESID 151 (Q): CA 58.341 58.341 57.947 0.394 RESID 151 (Q): CB 28.464 28.464 28.144 0.320 RESID 151 (Q): H 7.332 7.332 7.551 -0.219 RESID 152 (L): N 118.877 118.877 112.443 6.434 RESID 152 (L): HA 4.179 4.179 4.579 -0.400 RESID 152 (L): C 179.070 179.070 177.040 2.030 RESID 152 (L): CA 57.082 57.082 55.117 1.965 RESID 152 (L): CB 41.688 41.688 42.271 -0.583 RESID 152 (L): H 7.106 7.106 7.226 -0.120 RESID 153 (V): N 119.076 119.076 111.200 7.876 RESID 153 (V): HA 2.860 2.860 4.180 -1.320 RESID 153 (V): C 177.421 177.421 176.439 0.982 RESID 153 (V): CA 64.583 64.583 62.256 2.327 RESID 153 (V): CB 31.518 31.518 33.289 -1.771 RESID 153 (V): H 7.427 7.427 7.122 0.305 RESID 154 (D): N 119.888 119.888 120.044 -0.156 RESID 154 (D): C 177.422 177.422 175.427 1.995 RESID 154 (D): CA 56.071 56.071 55.582 0.489 RESID 154 (D): CB 40.349 40.349 40.647 -0.298 RESID 154 (D): H 7.930 7.930 7.806 0.124 RESID 155 (H): N 117.821 117.821 117.210 0.611 RESID 155 (H): CA 57.756 57.756 54.931 2.825 RESID 155 (H): CB 30.180 30.180 31.888 -1.708 RESID 155 (H): H 7.680 7.680 7.749 -0.069 RESID 156 (H): N 119.180 119.180 120.542 -1.362 RESID 156 (H): CA 57.931 57.931 55.064 2.867 RESID 156 (H): CB 30.300 30.300 31.465 -1.165 RESID 156 (H): H 7.868 7.868 8.380 -0.512 N HA C CA CB H RESID 49 (D): -0.214 ----- ----- 0.651 -1.584 -0.057 RESID 51 (L): ----- -0.083 -0.209 0.602 -0.050 ----- RESID 52 (N): -2.796 0.139 -0.081 -0.706 0.259 -0.337 RESID 53 (S): -0.970 ----- ----- 0.852 0.480 0.040 RESID 54 (F): 1.193 ----- -0.285 1.125 0.188 0.015 RESID 55 (T): -2.029 -0.052 -0.074 0.193 0.206 -0.386 RESID 56 (A): 0.357 0.329 0.993 0.860 0.236 0.280 RESID 57 (G): -3.107 ----- ----- 0.797 ----- -0.168 RESID 59 (P): ----- -0.035 -0.005 1.498 -0.371 ----- RESID 60 (G): 1.821 ----- 0.524 0.617 ----- -0.400 RESID 61 (F): 0.537 ----- 0.533 1.548 -2.499 0.742 RESID 62 (V): 3.298 -0.153 0.232 0.558 0.926 -1.058 RESID 63 (L): 0.976 -1.434 -1.838 0.887 1.276 -1.303 RESID 64 (D): 2.489 ----- 0.613 -2.956 -0.525 0.138 RESID 65 (T): ----- ----- -0.253 ----- 1.235 ----- RESID 66 (Q): 0.365 -0.105 1.319 0.946 -0.256 0.181 RESID 67 (A): -0.854 -0.144 -2.200 0.172 0.591 0.108 RESID 68 (S): 0.052 -0.097 -0.713 2.305 -2.097 0.231 RESID 69 (V): 8.698 -0.170 -0.602 1.070 -0.016 0.603 RESID 70 (S): 2.401 -0.053 -1.112 2.099 ----- 0.261 RESID 71 (N): 0.495 0.159 -0.438 -0.462 0.368 -0.356 RESID 72 (G): -1.653 ----- 1.175 0.090 ----- -0.032 RESID 73 (A): 1.600 -0.352 -0.407 0.672 0.046 0.246 RESID 74 (T): -3.384 0.101 0.062 1.019 -0.147 0.288 RESID 75 (F): -1.361 -0.236 -0.296 0.841 0.166 0.002 RESID 76 (L): 1.650 -0.286 -0.077 0.512 -0.264 0.230 RESID 77 (E): -5.385 -0.154 0.163 0.945 0.295 -0.550 RESID 78 (S): -1.221 0.151 -0.741 -1.123 0.959 0.434 RESID 79 (P): ----- ----- ----- -0.278 -0.502 ----- RESID 80 (T): 3.950 -0.029 0.227 1.296 -0.468 0.483 RESID 81 (V): -0.200 0.645 0.205 -3.390 1.830 0.073 RESID 82 (R): -0.916 -0.330 1.621 1.685 0.972 0.011 RESID 83 (R): -1.568 0.683 0.633 -0.846 -0.987 -0.419 RESID 84 (G): 4.236 ----- 1.719 1.861 ----- 0.256 RESID 85 (W): 0.807 -0.128 0.700 1.679 -0.005 2.115 RESID 86 (D): -4.024 -0.124 0.997 0.431 0.413 -0.842 RESID 87 (C): 2.952 -0.018 -1.500 -3.518 11.196 0.176 RESID 88 (V): -1.412 -0.686 -0.491 1.160 -0.308 -0.491 RESID 89 (R): -0.814 -0.259 0.725 0.840 0.349 0.224 RESID 90 (A): -1.169 -0.094 -1.412 -0.045 -0.454 -0.498 RESID 91 (C): 4.212 0.013 0.556 -3.632 12.306 0.359 RESID 92 (C): -2.976 -0.104 -0.857 -2.458 15.112 0.628 RESID 93 (T): -2.377 0.203 -1.861 -1.968 -0.235 0.168 RESID 94 (T): 1.108 -0.054 -1.381 -0.452 0.942 -0.453 RESID 95 (Q): 1.039 -0.116 -0.523 -0.670 -0.615 -0.201 RESID 96 (N): -0.321 -0.558 -1.346 2.633 -2.205 0.596 RESID 97 (C): -3.912 -0.459 0.941 -1.566 16.298 -0.114 RESID 98 (N): -0.437 0.123 -2.384 -0.761 -1.349 0.346 RESID 99 (L): -0.167 ----- -1.150 2.521 -0.758 -0.015 RESID 100 (A): -1.965 ----- -0.368 -0.835 0.093 -0.163 RESID 101 (L): 0.629 -0.092 -0.986 -0.630 0.580 0.608 RESID 102 (V): 0.859 0.250 -0.544 -0.297 -1.628 -0.068 RESID 103 (E): 0.651 -0.780 0.655 -0.441 0.113 -0.639 RESID 104 (L): 1.731 -0.219 -0.959 2.908 -0.097 -0.150 RESID 105 (Q): 3.822 ----- -1.561 -3.171 2.201 -0.178 RESID 106 (P): ----- 0.106 1.075 -0.486 -0.271 ----- RESID 107 (D): 1.694 -0.108 0.078 0.946 -0.581 0.443 RESID 108 (R): -3.455 -0.019 -1.258 -0.258 1.000 -0.190 RESID 109 (G): 0.590 ----- -0.869 -1.913 ----- -0.803 RESID 110 (E): -2.461 -0.522 0.332 2.191 -1.602 0.541 RESID 111 (D): -0.315 0.030 -0.658 -1.324 1.261 0.735 RESID 112 (A): 3.593 ----- 2.842 2.793 -2.225 0.055 RESID 113 (I): 0.610 0.005 -0.845 0.343 0.164 -0.563 RESID 114 (A): -3.394 ----- 0.277 -1.512 0.964 0.013 RESID 115 (A): 0.059 -0.112 -0.126 1.603 1.564 -0.058 RESID 116 (C): 0.464 0.138 4.106 -2.326 11.496 0.460 RESID 117 (F): 0.816 0.018 -0.723 0.192 0.327 0.608 RESID 118 (L): -2.607 -0.245 -0.960 -0.593 -1.068 -0.720 RESID 119 (I): 2.514 -0.065 -1.805 -0.812 -0.555 -0.052 RESID 120 (N): -3.065 0.686 0.218 -4.428 0.857 -0.378 RESID 121 (C): 6.377 0.403 -0.411 -4.073 16.441 2.085 RESID 122 (L): 3.589 -0.128 1.241 0.710 -1.791 0.303 RESID 123 (Y): 0.878 -0.672 -1.237 -0.305 -0.542 0.017 RESID 124 (E): 1.631 -0.189 -0.605 0.137 -0.409 0.379 RESID 125 (Q): -1.083 -0.126 0.060 0.310 -0.329 -0.051 RESID 126 (N): 1.076 ----- -0.809 -0.595 0.973 0.179 RESID 127 (F): 2.631 0.304 0.801 0.567 0.890 0.123 RESID 128 (V): 0.546 ----- -0.013 -0.185 1.440 0.764 RESID 129 (C): -5.154 -0.441 -3.247 -3.724 18.609 -1.638 RESID 130 (K): -5.165 0.457 2.578 -0.670 1.329 0.336 RESID 131 (F): -1.234 -0.821 -1.228 1.645 0.818 0.567 RESID 132 (A): 1.385 -0.426 -0.016 1.926 -0.398 0.196 RESID 133 (P): ----- -0.546 -2.581 0.421 -0.957 ----- RESID 134 (R): 1.694 -0.496 1.418 2.655 0.350 0.134 RESID 135 (E): 4.815 -0.125 0.735 0.776 -0.339 -0.267 RESID 136 (G): 1.692 ----- 0.588 1.129 ----- 0.824 RESID 137 (F): ----- -0.005 0.749 0.144 1.619 ----- RESID 138 (I): 3.904 -0.205 0.714 0.937 1.251 -0.189 RESID 139 (N): -0.292 0.568 -0.558 -1.315 1.714 0.396 RESID 140 (Y): 3.424 0.498 -0.370 -1.671 2.304 0.465 RESID 141 (L): 0.444 ----- -2.183 2.211 -0.477 -0.049 RESID 142 (T): 0.309 -0.304 -0.455 0.557 -0.766 -0.352 RESID 143 (R): 0.182 -0.025 0.835 0.492 0.551 -0.080 RESID 144 (E): -2.095 -0.169 0.571 1.067 -0.740 0.875 RESID 145 (V): -4.941 0.262 -0.336 -0.969 0.649 -0.307 RESID 146 (Y): 0.870 -0.206 -0.059 -0.315 -0.508 -0.272 RESID 147 (R): 0.418 -0.127 0.958 1.010 0.271 -0.498 RESID 148 (S): 1.250 -0.180 0.006 2.601 ----- -0.351 RESID 149 (Y): 0.609 ----- -1.995 -0.907 0.326 -0.437 RESID 150 (R): 1.617 -0.624 -0.218 -0.144 -0.390 0.950 RESID 151 (Q): -0.304 -0.198 0.574 0.394 0.320 -0.219 RESID 152 (L): 6.434 -0.400 2.030 1.965 -0.583 -0.120 RESID 153 (V): 7.876 -1.320 0.982 2.327 -1.771 0.305 RESID 154 (D): -0.156 ----- 1.995 0.489 -0.298 0.124 RESID 155 (H): 0.611 ----- ----- 2.825 -1.708 -0.069 RESID 156 (H): -1.362 ----- ----- 2.867 -1.165 -0.512 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 99 Average Difference: -0.346 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 91 Average Difference: 0.072 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 100 Average Difference: 0.099 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 106 Average Difference: -0.171 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 4.036 ppm Count: 99 Average Difference: -1.010 +/- 3.928 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 99 Average Difference: -0.047 +/- 0.546 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.747 1.157 RESID 48 (A): CB 19.222 19.222 19.490 -0.268 RESID 49 (D): N 119.661 119.661 121.813 -2.152 RESID 49 (D): CA 54.277 54.277 54.100 0.177 RESID 49 (D): CB 41.062 41.062 41.746 -0.684 RESID 49 (D): H 8.462 8.462 8.375 0.087 RESID 51 (L): HA 4.052 4.052 3.936 0.116 RESID 51 (L): C 178.514 178.514 178.266 0.248 RESID 51 (L): CA 58.049 58.049 57.628 0.421 RESID 51 (L): CB 41.193 41.193 41.013 0.180 RESID 52 (N): N 113.819 113.819 119.497 -5.678 RESID 52 (N): HA 4.835 4.835 4.589 0.246 RESID 52 (N): C 175.964 175.964 176.606 -0.642 RESID 52 (N): CA 54.096 54.096 55.461 -1.365 RESID 52 (N): CB 38.883 38.883 38.756 0.127 RESID 52 (N): H 7.853 7.853 8.464 -0.611 RESID 53 (S): N 114.357 114.357 114.973 -0.616 RESID 53 (S): CA 59.908 59.908 60.411 -0.503 RESID 53 (S): CB 64.395 64.395 63.587 0.808 RESID 53 (S): H 8.023 8.023 7.951 0.072 RESID 54 (F): N 121.037 121.037 119.121 1.916 RESID 54 (F): C 175.522 175.522 175.751 -0.229 RESID 54 (F): CA 58.064 58.064 56.914 1.150 RESID 54 (F): CB 43.053 43.053 43.673 -0.620 RESID 54 (F): H 7.731 7.731 7.673 0.058 RESID 55 (T): N 116.535 116.535 117.865 -1.330 RESID 55 (T): HA 4.654 4.654 4.719 -0.065 RESID 55 (T): C 173.301 173.301 173.432 -0.131 RESID 55 (T): CA 61.420 61.420 61.233 0.186 RESID 55 (T): CB 71.388 71.388 71.409 -0.021 RESID 55 (T): H 8.929 8.929 9.282 -0.353 RESID 56 (A): N 129.359 129.359 128.262 1.097 RESID 56 (A): HA 4.315 4.315 4.073 0.242 RESID 56 (A): C 178.305 178.305 177.026 1.279 RESID 56 (A): CA 52.871 52.871 52.036 0.835 RESID 56 (A): CB 19.324 19.324 19.331 -0.007 RESID 56 (A): H 8.907 8.907 8.769 0.138 RESID 57 (G): N 106.331 106.331 108.977 -2.646 RESID 57 (G): CA 44.611 44.611 43.551 1.060 RESID 57 (G): H 7.978 7.978 7.942 0.036 RESID 59 (P): HA 4.324 4.324 4.338 -0.014 RESID 59 (P): C 177.466 177.466 177.706 -0.240 RESID 59 (P): CA 64.484 64.484 62.991 1.493 RESID 59 (P): CB 31.735 31.735 32.116 -0.381 RESID 60 (G): N 109.688 109.688 107.545 2.143 RESID 60 (G): C 173.555 173.555 173.286 0.269 RESID 60 (G): CA 45.541 45.541 45.071 0.470 RESID 60 (G): H 8.402 8.402 8.809 -0.407 RESID 61 (F): N 122.491 122.491 121.875 0.616 RESID 61 (F): C 175.146 175.146 174.473 0.673 RESID 61 (F): CA 58.282 58.282 56.555 1.727 RESID 61 (F): CB 38.699 38.699 40.706 -2.007 RESID 61 (F): H 7.957 7.957 7.239 0.718 RESID 62 (V): N 121.128 121.128 118.042 3.086 RESID 62 (V): HA 5.085 5.085 5.332 -0.247 RESID 62 (V): C 174.937 174.937 174.811 0.126 RESID 62 (V): CA 59.708 59.708 59.272 0.436 RESID 62 (V): CB 36.432 36.432 35.578 0.854 RESID 62 (V): H 7.994 7.994 8.993 -0.999 RESID 63 (L): N 124.386 124.386 123.361 1.025 RESID 63 (L): HA 3.316 3.316 4.759 -1.443 RESID 63 (L): C 175.278 175.278 177.162 -1.884 RESID 63 (L): CA 56.288 56.288 55.508 0.780 RESID 63 (L): CB 44.118 44.118 42.955 1.163 RESID 63 (L): H 7.572 7.572 8.575 -1.003 RESID 64 (D): N 126.746 126.746 123.648 3.098 RESID 64 (D): C 177.801 177.801 177.023 0.778 RESID 64 (D): CA 51.721 51.721 54.605 -2.884 RESID 64 (D): CB 40.398 40.398 40.929 -0.531 RESID 64 (D): H 8.552 8.552 8.476 0.076 RESID 65 (T): C 175.002 175.002 175.300 -0.298 RESID 65 (T): CB 67.919 67.919 66.754 1.165 RESID 66 (Q): N 120.804 120.804 120.401 0.403 RESID 66 (Q): HA 3.877 3.877 4.000 -0.123 RESID 66 (Q): C 178.901 178.901 177.548 1.353 RESID 66 (Q): CA 59.416 59.416 58.392 1.024 RESID 66 (Q): CB 27.924 27.924 28.226 -0.302 RESID 66 (Q): H 8.447 8.447 8.301 0.146 RESID 67 (A): N 121.267 121.267 121.966 -0.699 RESID 67 (A): HA 3.957 3.957 4.157 -0.200 RESID 67 (A): C 176.777 176.777 179.122 -2.345 RESID 67 (A): CA 54.324 54.324 54.024 0.300 RESID 67 (A): CB 18.620 18.620 18.282 0.338 RESID 67 (A): H 7.791 7.791 7.714 0.077 RESID 68 (S): N 113.339 113.339 114.356 -1.017 RESID 68 (S): HA 4.061 4.061 4.064 -0.003 RESID 68 (S): C 175.875 175.875 176.504 -0.629 RESID 68 (S): CA 62.970 62.970 62.142 0.828 RESID 68 (S): CB 61.330 61.330 63.356 -2.026 RESID 68 (S): H 7.785 7.785 7.622 0.163 RESID 69 (V): N 125.140 125.140 115.790 9.350 RESID 69 (V): HA 4.076 4.076 4.214 -0.138 RESID 69 (V): C 176.384 176.384 176.753 -0.369 RESID 69 (V): CA 65.731 65.731 64.424 1.306 RESID 69 (V): CB 31.489 31.489 31.569 -0.080 RESID 69 (V): H 8.572 8.572 7.985 0.587 RESID 70 (S): N 116.704 116.704 114.407 2.297 RESID 70 (S): HA 4.229 4.229 4.286 -0.057 RESID 70 (S): C 174.101 174.101 175.292 -1.191 RESID 70 (S): CA 61.627 61.627 59.623 2.004 RESID 70 (S): H 7.951 7.951 7.694 0.257 RESID 71 (N): N 117.576 117.576 117.230 0.346 RESID 71 (N): HA 4.802 4.802 4.675 0.127 RESID 71 (N): C 174.332 174.332 174.847 -0.515 RESID 71 (N): CA 52.439 52.439 52.852 -0.414 RESID 71 (N): CB 40.467 40.467 40.102 0.365 RESID 71 (N): H 7.131 7.131 7.504 -0.373 RESID 72 (G): N 103.925 103.925 105.502 -1.577 RESID 72 (G): C 174.710 174.710 173.522 1.188 RESID 72 (G): CA 44.549 44.549 44.527 0.022 RESID 72 (G): H 7.338 7.338 7.354 -0.016 RESID 73 (A): N 124.942 124.942 123.394 1.548 RESID 73 (A): HA 4.172 4.172 4.511 -0.339 RESID 73 (A): C 175.896 175.896 176.255 -0.359 RESID 73 (A): CA 52.673 52.673 52.054 0.619 RESID 73 (A): CB 20.056 20.056 20.021 0.035 RESID 73 (A): H 8.032 8.032 7.676 0.356 RESID 74 (T): N 113.423 113.423 116.558 -3.135 RESID 74 (T): HA 4.678 4.678 4.564 0.114 RESID 74 (T): C 173.339 173.339 173.249 0.090 RESID 74 (T): CA 61.545 61.545 60.610 0.935 RESID 74 (T): CB 71.319 71.319 71.797 -0.478 RESID 74 (T): H 8.530 8.530 8.211 0.319 RESID 75 (F): N 128.180 128.180 129.214 -1.034 RESID 75 (F): HA 4.604 4.604 4.903 -0.299 RESID 75 (F): C 174.623 174.623 174.977 -0.354 RESID 75 (F): CA 57.616 57.616 58.102 -0.486 RESID 75 (F): CB 38.675 38.675 39.198 -0.523 RESID 75 (F): H 9.146 9.146 9.112 0.034 RESID 76 (L): N 127.849 127.849 125.478 2.371 RESID 76 (L): HA 4.351 4.351 4.547 -0.196 RESID 76 (L): C 176.339 176.339 176.125 0.214 RESID 76 (L): CA 55.983 55.983 55.094 0.889 RESID 76 (L): CB 42.330 42.330 42.583 -0.253 RESID 76 (L): H 8.635 8.635 8.027 0.608 RESID 77 (E): N 115.131 115.131 120.098 -4.967 RESID 77 (E): HA 4.408 4.408 4.429 -0.021 RESID 77 (E): C 174.734 174.734 174.343 0.391 RESID 77 (E): CA 56.353 56.353 55.095 1.258 RESID 77 (E): CB 33.207 33.207 32.785 0.422 RESID 77 (E): H 7.252 7.252 7.402 -0.150 RESID 78 (S): N 118.016 118.016 118.620 -0.604 RESID 78 (S): HA 5.561 5.561 5.363 0.198 RESID 78 (S): C 171.968 171.968 172.779 -0.811 RESID 78 (S): CA 54.061 54.061 55.316 -1.255 RESID 78 (S): CB 64.074 64.074 63.640 0.434 RESID 78 (S): H 9.033 9.033 8.567 0.466 RESID 79 (P): CA 62.600 62.600 62.797 -0.198 RESID 79 (P): CB 32.410 32.410 32.711 -0.301 RESID 80 (T): N 118.079 118.079 114.696 3.383 RESID 80 (T): HA 4.342 4.342 4.354 -0.012 RESID 80 (T): C 174.494 174.494 174.564 -0.070 RESID 80 (T): CA 61.453 61.453 60.240 1.213 RESID 80 (T): CB 67.797 67.797 68.807 -1.010 RESID 80 (T): H 8.670 8.670 8.251 0.419 RESID 81 (V): N 117.395 117.395 118.383 -0.988 RESID 81 (V): HA 4.607 4.607 3.982 0.625 RESID 81 (V): C 175.518 175.518 176.246 -0.728 RESID 81 (V): CA 59.114 59.114 61.654 -2.540 RESID 81 (V): CB 34.595 34.595 32.249 2.346 RESID 81 (V): H 7.448 7.448 7.423 0.025 RESID 82 (R): N 117.852 117.852 121.044 -3.192 RESID 82 (R): HA 4.521 4.521 4.543 -0.022 RESID 82 (R): C 176.992 176.992 175.652 1.340 RESID 82 (R): CA 56.385 56.385 55.622 0.763 RESID 82 (R): CB 31.602 31.602 30.435 1.167 RESID 82 (R): H 8.710 8.710 8.648 0.062 RESID 83 (R): N 117.035 117.035 118.318 -1.283 RESID 83 (R): HA 5.322 5.322 4.822 0.500 RESID 83 (R): C 177.379 177.379 176.725 0.654 RESID 83 (R): CA 53.684 53.684 54.544 -0.860 RESID 83 (R): CB 33.041 33.041 33.803 -0.762 RESID 83 (R): H 7.292 7.292 7.300 -0.008 RESID 84 (G): N 114.911 114.911 110.205 4.706 RESID 84 (G): C 176.940 176.940 175.175 1.765 RESID 84 (G): CA 48.672 48.672 46.833 1.839 RESID 84 (G): H 9.255 9.255 8.334 0.921 RESID 85 (W): N 121.810 121.810 119.853 1.957 RESID 85 (W): HA 4.167 4.167 4.145 0.022 RESID 85 (W): C 178.272 178.272 177.629 0.643 RESID 85 (W): CA 60.045 60.045 59.052 0.993 RESID 85 (W): CB 29.217 29.217 29.161 0.056 RESID 85 (W): H 9.963 9.963 8.089 1.874 RESID 86 (D): N 116.400 116.400 120.039 -3.639 RESID 86 (D): HA 4.393 4.393 4.445 -0.052 RESID 86 (D): C 178.803 178.803 178.125 0.678 RESID 86 (D): CA 57.054 57.054 56.943 0.111 RESID 86 (D): CB 40.733 40.733 40.246 0.487 RESID 86 (D): H 6.934 6.934 7.596 -0.662 RESID 87 (C): N 122.454 122.454 119.326 3.128 RESID 87 (C): HA 4.250 4.250 4.226 0.024 RESID 87 (C): C 174.956 174.956 176.657 -1.701 RESID 87 (C): CA 57.147 57.147 61.485 -4.338 RESID 87 (C): CB 37.485 37.485 26.215 11.270 RESID 87 (C): H 7.603 7.603 7.507 0.096 RESID 88 (V): N 119.192 119.192 120.657 -1.465 RESID 88 (V): HA 2.458 2.458 3.459 -1.001 RESID 88 (V): C 177.413 177.413 176.526 0.887 RESID 88 (V): CA 66.976 66.976 64.928 2.048 RESID 88 (V): CB 30.242 30.242 31.525 -1.283 RESID 88 (V): H 7.192 7.192 7.319 -0.127 RESID 89 (R): N 118.185 118.185 119.110 -0.925 RESID 89 (R): HA 3.680 3.680 3.868 -0.188 RESID 89 (R): C 178.677 178.677 177.982 0.695 RESID 89 (R): CA 59.955 59.955 59.001 0.954 RESID 89 (R): CB 29.791 29.791 29.267 0.524 RESID 89 (R): H 7.971 7.971 7.829 0.142 RESID 90 (A): N 120.815 120.815 122.636 -1.821 RESID 90 (A): HA 4.075 4.075 4.120 -0.045 RESID 90 (A): C 177.416 177.416 179.394 -1.978 RESID 90 (A): CA 54.254 54.254 54.601 -0.347 RESID 90 (A): CB 17.436 17.436 18.105 -0.669 RESID 90 (A): H 7.453 7.453 7.408 0.045 RESID 91 (C): N 120.380 120.380 116.211 4.169 RESID 91 (C): HA 4.371 4.371 4.212 0.159 RESID 91 (C): C 176.654 176.654 175.928 0.726 RESID 91 (C): CA 57.695 57.695 61.707 -4.012 RESID 91 (C): CB 37.704 37.704 25.055 12.649 RESID 91 (C): H 7.944 7.944 7.562 0.382 RESID 92 (C): N 116.270 116.270 119.005 -2.735 RESID 92 (C): HA 4.404 4.404 4.499 -0.095 RESID 92 (C): C 175.628 175.628 176.726 -1.098 RESID 92 (C): CA 58.706 58.706 61.803 -3.097 RESID 92 (C): CB 42.149 42.149 27.088 15.061 RESID 92 (C): H 8.315 8.315 7.695 0.620 RESID 93 (T): N 107.283 107.283 112.557 -5.274 RESID 93 (T): HA 4.481 4.481 4.184 0.297 RESID 93 (T): C 173.606 173.606 175.358 -1.752 RESID 93 (T): CA 61.402 61.402 64.375 -2.973 RESID 93 (T): CB 69.046 69.046 68.702 0.344 RESID 93 (T): H 7.445 7.445 7.465 -0.020 RESID 94 (T): N 121.432 121.432 121.552 -0.120 RESID 94 (T): HA 4.398 4.398 4.414 -0.016 RESID 94 (T): C 173.493 173.493 174.778 -1.285 RESID 94 (T): CA 62.726 62.726 62.599 0.127 RESID 94 (T): CB 69.704 69.704 68.767 0.937 RESID 94 (T): H 7.553 7.553 7.971 -0.418 RESID 95 (Q): N 129.410 129.410 128.357 1.053 RESID 95 (Q): HA 3.944 3.944 4.012 -0.068 RESID 95 (Q): C 176.293 176.293 176.624 -0.331 RESID 95 (Q): CA 58.040 58.040 58.724 -0.684 RESID 95 (Q): CB 28.256 28.256 28.880 -0.624 RESID 95 (Q): H 8.812 8.812 8.964 -0.152 RESID 96 (N): N 115.015 115.015 114.934 0.081 RESID 96 (N): HA 4.199 4.199 4.728 -0.529 RESID 96 (N): C 172.260 172.260 173.755 -1.495 RESID 96 (N): CA 55.567 55.567 53.367 2.200 RESID 96 (N): CB 36.837 36.837 38.787 -1.950 RESID 96 (N): H 8.791 8.791 8.115 0.676 RESID 97 (C): N 115.830 115.830 119.754 -3.924 RESID 97 (C): HA 4.101 4.101 4.486 -0.385 RESID 97 (C): C 175.025 175.025 174.149 0.876 RESID 97 (C): CA 58.148 58.148 59.944 -1.796 RESID 97 (C): CB 43.234 43.234 26.873 16.360 RESID 97 (C): H 7.651 7.651 7.627 0.024 RESID 98 (N): N 125.148 125.148 125.304 -0.156 RESID 98 (N): HA 5.133 5.133 5.011 0.122 RESID 98 (N): C 171.892 171.892 174.124 -2.232 RESID 98 (N): CA 53.194 53.194 53.318 -0.124 RESID 98 (N): CB 39.948 39.948 41.418 -1.470 RESID 98 (N): H 8.736 8.736 8.476 0.260 RESID 99 (L): N 120.898 120.898 121.039 -0.141 RESID 99 (L): C 173.084 173.084 174.226 -1.142 RESID 99 (L): CA 56.120 56.120 53.809 2.311 RESID 99 (L): CB 44.328 44.328 45.520 -1.192 RESID 99 (L): H 8.200 8.200 8.110 0.090 RESID 100 (A): N 128.085 128.085 130.272 -2.187 RESID 100 (A): C 174.938 174.938 175.682 -0.744 RESID 100 (A): CA 49.747 49.747 50.584 -0.837 RESID 100 (A): CB 20.714 20.714 20.085 0.629 RESID 100 (A): H 9.156 9.156 9.192 -0.036 RESID 101 (L): N 128.723 128.723 126.963 1.760 RESID 101 (L): HA 5.142 5.142 5.138 0.004 RESID 101 (L): C 174.379 174.379 175.441 -1.062 RESID 101 (L): CA 53.853 53.853 54.828 -0.974 RESID 101 (L): CB 45.307 45.307 44.346 0.960 RESID 101 (L): H 9.578 9.578 8.831 0.747 RESID 102 (V): N 119.417 119.417 119.628 -0.211 RESID 102 (V): HA 5.528 5.528 5.124 0.404 RESID 102 (V): C 173.660 173.660 173.706 -0.046 RESID 102 (V): CA 58.620 58.620 58.998 -0.378 RESID 102 (V): CB 34.273 34.273 36.012 -1.739 RESID 102 (V): H 9.297 9.297 9.382 -0.085 RESID 103 (E): N 124.427 124.427 123.626 0.801 RESID 103 (E): HA 3.865 3.865 4.226 -0.361 RESID 103 (E): C 176.319 176.319 175.385 0.934 RESID 103 (E): CA 54.101 54.101 54.088 0.013 RESID 103 (E): CB 32.201 32.201 31.921 0.280 RESID 103 (E): H 7.749 7.749 8.149 -0.400 RESID 104 (L): N 127.294 127.294 125.770 1.524 RESID 104 (L): HA 4.320 4.320 4.481 -0.161 RESID 104 (L): C 176.593 176.593 177.822 -1.229 RESID 104 (L): CA 56.084 56.084 52.895 3.189 RESID 104 (L): CB 42.391 42.391 42.749 -0.358 RESID 104 (L): H 8.323 8.323 8.460 -0.137 RESID 105 (Q): N 121.361 121.361 117.141 4.220 RESID 105 (Q): C 172.868 172.868 174.678 -1.810 RESID 105 (Q): CA 53.406 53.406 56.458 -3.052 RESID 105 (Q): CB 29.729 29.729 27.904 1.825 RESID 105 (Q): H 8.095 8.095 8.311 -0.216 RESID 106 (P): HA 4.409 4.409 4.507 -0.098 RESID 106 (P): C 177.770 177.770 176.866 0.904 RESID 106 (P): CA 64.485 64.485 64.555 -0.070 RESID 106 (P): CB 31.768 31.768 32.117 -0.349 RESID 107 (D): N 116.484 116.484 116.085 0.399 RESID 107 (D): HA 4.440 4.440 4.563 -0.123 RESID 107 (D): C 176.749 176.749 176.057 0.692 RESID 107 (D): CA 55.455 55.455 55.373 0.082 RESID 107 (D): CB 39.888 39.888 41.022 -1.133 RESID 107 (D): H 8.638 8.638 8.481 0.157 RESID 108 (R): N 117.895 117.895 120.663 -2.768 RESID 108 (R): HA 4.490 4.490 4.718 -0.228 RESID 108 (R): C 176.111 176.111 176.926 -0.815 RESID 108 (R): CA 55.265 55.265 55.281 -0.016 RESID 108 (R): CB 31.076 31.076 31.054 0.022 RESID 108 (R): H 7.905 7.905 8.393 -0.488 RESID 109 (G): N 108.307 108.307 108.984 -0.677 RESID 109 (G): C 173.949 173.949 174.417 -0.468 RESID 109 (G): CA 44.551 44.551 45.445 -0.894 RESID 109 (G): H 7.753 7.753 8.222 -0.469 RESID 110 (E): N 120.035 120.035 122.681 -2.646 RESID 110 (E): HA 4.091 4.091 4.458 -0.367 RESID 110 (E): C 177.045 177.045 176.260 0.785 RESID 110 (E): CA 58.282 58.282 56.406 1.876 RESID 110 (E): CB 29.673 29.673 31.441 -1.768 RESID 110 (E): H 8.509 8.509 8.374 0.135 RESID 111 (D): N 121.160 121.160 119.905 1.255 RESID 111 (D): HA 4.570 4.570 4.485 0.085 RESID 111 (D): C 175.089 175.089 175.529 -0.440 RESID 111 (D): CA 54.591 54.591 56.053 -1.462 RESID 111 (D): CB 42.432 42.432 41.175 1.257 RESID 111 (D): H 8.916 8.916 8.627 0.289 RESID 112 (A): N 122.130 122.130 118.812 3.318 RESID 112 (A): C 178.120 178.120 176.242 1.878 RESID 112 (A): CA 53.259 53.259 50.447 2.812 RESID 112 (A): CB 19.770 19.770 21.235 -1.465 RESID 112 (A): H 7.361 7.361 7.456 -0.095 RESID 113 (I): N 113.780 113.780 114.571 -0.791 RESID 113 (I): HA 4.886 4.886 4.722 0.164 RESID 113 (I): C 174.258 174.258 174.777 -0.519 RESID 113 (I): CA 59.512 59.512 59.278 0.234 RESID 113 (I): CB 41.848 41.848 41.726 0.122 RESID 113 (I): H 7.667 7.667 8.312 -0.645 RESID 114 (A): N 122.673 122.673 125.280 -2.607 RESID 114 (A): C 176.984 176.984 176.742 0.242 RESID 114 (A): CA 51.564 51.564 53.026 -1.462 RESID 114 (A): CB 20.582 20.582 19.611 0.971 RESID 114 (A): H 8.904 8.904 8.774 0.130 RESID 115 (A): N 116.486 116.486 116.761 -0.275 RESID 115 (A): HA 4.355 4.355 4.430 -0.075 RESID 115 (A): C 174.138 174.138 174.097 0.041 RESID 115 (A): CA 52.320 52.320 50.817 1.503 RESID 115 (A): CB 22.983 22.983 21.424 1.559 RESID 115 (A): H 7.182 7.182 7.194 -0.012 RESID 116 (C): N 120.099 120.099 119.493 0.606 RESID 116 (C): HA 5.331 5.331 5.160 0.171 RESID 116 (C): C 176.609 176.609 172.474 4.135 RESID 116 (C): CA 53.949 53.949 56.300 -2.351 RESID 116 (C): CB 40.384 40.384 29.019 11.365 RESID 116 (C): H 8.298 8.298 7.798 0.500 RESID 117 (F): N 126.406 126.406 125.529 0.877 RESID 117 (F): HA 5.199 5.199 5.206 -0.007 RESID 117 (F): C 173.385 173.385 174.238 -0.853 RESID 117 (F): CA 56.254 56.254 56.176 0.078 RESID 117 (F): CB 41.681 41.681 41.323 0.358 RESID 117 (F): H 9.712 9.712 9.084 0.628 RESID 118 (L): N 122.119 122.119 124.597 -2.478 RESID 118 (L): HA 5.166 5.166 5.386 -0.220 RESID 118 (L): C 175.097 175.097 176.083 -0.986 RESID 118 (L): CA 53.904 53.904 54.465 -0.561 RESID 118 (L): CB 42.298 42.298 43.418 -1.120 RESID 118 (L): H 8.719 8.719 8.972 -0.253 RESID 119 (I): N 125.324 125.324 122.910 2.414 RESID 119 (I): HA 4.877 4.877 4.977 -0.100 RESID 119 (I): C 173.825 173.825 175.449 -1.624 RESID 119 (I): CA 59.107 59.107 60.002 -0.895 RESID 119 (I): CB 41.510 41.510 42.345 -0.835 RESID 119 (I): H 8.986 8.986 8.835 0.151 RESID 120 (N): N 121.534 121.534 124.540 -3.006 RESID 120 (N): HA 5.390 5.390 4.730 0.660 RESID 120 (N): C 176.098 176.098 176.065 0.033 RESID 120 (N): CA 51.457 51.457 55.484 -4.027 RESID 120 (N): CB 39.918 39.918 38.929 0.988 RESID 120 (N): H 8.694 8.694 9.069 -0.375 RESID 121 (C): N 122.779 122.779 116.504 6.275 RESID 121 (C): HA 4.483 4.483 4.098 0.385 RESID 121 (C): C 173.195 173.195 173.431 -0.236 RESID 121 (C): CA 55.764 55.764 59.799 -4.035 RESID 121 (C): CB 41.707 41.707 25.841 15.866 RESID 121 (C): H 10.668 10.668 8.618 2.050 RESID 122 (L): N 121.063 121.063 117.807 3.256 RESID 122 (L): HA 5.365 5.365 5.585 -0.220 RESID 122 (L): C 176.743 176.743 175.841 0.902 RESID 122 (L): CA 53.664 53.664 53.170 0.494 RESID 122 (L): CB 44.234 44.234 45.426 -1.192 RESID 122 (L): H 8.256 8.256 7.839 0.417 RESID 123 (Y): N 123.081 123.081 123.720 -0.639 RESID 123 (Y): HA 4.043 4.043 4.753 -0.710 RESID 123 (Y): C 173.633 173.633 175.047 -1.414 RESID 123 (Y): CA 57.888 57.888 58.011 -0.123 RESID 123 (Y): CB 41.081 41.081 41.847 -0.766 RESID 123 (Y): H 8.990 8.990 8.997 -0.007 RESID 124 (E): N 128.742 128.742 127.023 1.719 RESID 124 (E): HA 3.550 3.550 3.720 -0.170 RESID 124 (E): C 174.835 174.835 175.425 -0.590 RESID 124 (E): CA 57.632 57.632 57.442 0.190 RESID 124 (E): CB 26.895 26.895 27.226 -0.331 RESID 124 (E): H 9.135 9.135 8.753 0.382 RESID 125 (Q): N 108.066 108.066 109.019 -0.953 RESID 125 (Q): HA 3.721 3.721 3.852 -0.131 RESID 125 (Q): C 174.627 174.627 174.599 0.028 RESID 125 (Q): CA 58.039 58.039 57.763 0.276 RESID 125 (Q): CB 27.328 27.328 27.700 -0.372 RESID 125 (Q): H 8.390 8.390 8.446 -0.056 RESID 126 (N): N 118.528 118.528 117.405 1.123 RESID 126 (N): C 173.713 173.713 174.706 -0.993 RESID 126 (N): CA 52.189 52.189 52.717 -0.528 RESID 126 (N): CB 40.801 40.801 39.729 1.072 RESID 126 (N): H 8.092 8.092 7.913 0.179 RESID 127 (F): N 124.680 124.680 122.427 2.253 RESID 127 (F): HA 5.037 5.037 4.794 0.243 RESID 127 (F): C 177.125 177.125 176.476 0.649 RESID 127 (F): CA 58.413 58.413 56.984 1.429 RESID 127 (F): CB 39.244 39.244 37.984 1.260 RESID 127 (F): H 9.026 9.026 8.876 0.150 RESID 128 (V): N 119.455 119.455 119.446 0.009 RESID 128 (V): C 175.886 175.886 175.500 0.386 RESID 128 (V): CA 60.919 60.919 61.937 -1.018 RESID 128 (V): CB 33.194 33.194 30.829 2.365 RESID 128 (V): H 8.364 8.364 7.630 0.734 RESID 129 (C): N 116.130 116.130 119.904 -3.774 RESID 129 (C): HA 3.477 3.477 3.796 -0.319 RESID 129 (C): C 170.569 170.569 174.318 -3.749 RESID 129 (C): CA 56.150 56.150 59.662 -3.512 RESID 129 (C): CB 44.617 44.617 25.482 19.135 RESID 129 (C): H 5.390 5.390 7.208 -1.818 RESID 130 (K): N 120.071 120.071 126.739 -6.668 RESID 130 (K): HA 4.561 4.561 4.235 0.326 RESID 130 (K): C 176.853 176.853 174.600 2.253 RESID 130 (K): CA 53.887 53.887 53.884 0.003 RESID 130 (K): CB 35.642 35.642 34.494 1.148 RESID 130 (K): H 8.066 8.066 8.544 -0.478 RESID 131 (F): N 118.415 118.415 119.956 -1.541 RESID 131 (F): HA 4.607 4.607 5.423 -0.816 RESID 131 (F): C 174.013 174.013 175.263 -1.250 RESID 131 (F): CA 57.711 57.711 56.139 1.573 RESID 131 (F): CB 44.080 44.080 43.311 0.769 RESID 131 (F): H 8.714 8.714 8.238 0.476 RESID 132 (A): N 124.209 124.209 122.720 1.489 RESID 132 (A): HA 4.617 4.617 5.035 -0.418 RESID 132 (A): C 174.352 174.352 174.349 0.003 RESID 132 (A): CA 51.441 51.441 49.493 1.948 RESID 132 (A): CB 20.464 20.464 20.811 -0.346 RESID 132 (A): H 9.295 9.295 9.133 0.162 RESID 133 (P): HA 4.883 4.883 5.312 -0.429 RESID 133 (P): C 173.923 173.923 176.490 -2.567 RESID 133 (P): CA 63.071 63.071 62.631 0.440 RESID 133 (P): CB 31.603 31.603 32.350 -0.747 RESID 134 (R): N 126.071 126.071 122.493 3.578 RESID 134 (R): HA 4.255 4.255 4.624 -0.369 RESID 134 (R): C 177.065 177.065 176.159 0.906 RESID 134 (R): CA 57.164 57.164 56.260 0.904 RESID 134 (R): CB 32.183 32.183 33.471 -1.288 RESID 134 (R): H 8.672 8.672 8.652 0.020 RESID 135 (E): N 125.683 125.683 122.144 3.539 RESID 135 (E): HA 4.353 4.353 4.508 -0.155 RESID 135 (E): C 178.081 178.081 177.333 0.748 RESID 135 (E): CA 57.651 57.651 57.339 0.312 RESID 135 (E): CB 29.996 29.996 30.139 -0.143 RESID 135 (E): H 8.603 8.603 8.878 -0.275 RESID 136 (G): N 110.031 110.031 107.518 2.513 RESID 136 (G): C 173.079 173.079 172.777 0.302 RESID 136 (G): CA 45.778 45.778 44.796 0.982 RESID 136 (G): H 9.036 9.036 8.270 0.766 RESID 137 (F): HA 5.675 5.675 5.627 0.048 RESID 137 (F): C 174.936 174.936 174.114 0.822 RESID 137 (F): CA 56.084 56.084 56.264 -0.180 RESID 137 (F): CB 44.696 44.696 42.977 1.719 RESID 138 (I): N 117.417 117.417 115.039 2.378 RESID 138 (I): HA 4.507 4.507 4.682 -0.175 RESID 138 (I): C 173.858 173.858 173.311 0.547 RESID 138 (I): CA 60.620 60.620 59.580 1.040 RESID 138 (I): CB 42.597 42.597 41.257 1.340 RESID 138 (I): H 8.777 8.777 8.694 0.083 RESID 139 (N): N 117.201 117.201 116.858 0.343 RESID 139 (N): HA 6.059 6.059 5.423 0.636 RESID 139 (N): C 173.721 173.721 174.129 -0.408 RESID 139 (N): CA 50.230 50.230 51.904 -1.673 RESID 139 (N): CB 43.861 43.861 42.402 1.459 RESID 139 (N): H 8.872 8.872 8.286 0.586 RESID 140 (Y): N 123.991 123.991 119.913 4.078 RESID 140 (Y): HA 5.178 5.178 4.590 0.588 RESID 140 (Y): C 174.791 174.791 175.191 -0.400 RESID 140 (Y): CA 57.072 57.072 58.810 -1.738 RESID 140 (Y): CB 41.670 41.670 39.584 2.086 RESID 140 (Y): H 9.526 9.526 8.574 0.952 RESID 141 (L): N 122.779 122.779 120.483 2.296 RESID 141 (L): C 175.404 175.404 177.479 -2.075 RESID 141 (L): CA 55.103 55.103 52.934 2.169 RESID 141 (L): CB 45.161 45.161 45.989 -0.828 RESID 141 (L): H 9.010 9.010 8.945 0.065 RESID 142 (T): N 113.189 113.189 112.877 0.312 RESID 142 (T): HA 4.061 4.061 4.394 -0.333 RESID 142 (T): C 175.940 175.940 176.261 -0.321 RESID 142 (T): CA 61.389 61.389 60.162 1.227 RESID 142 (T): CB 69.779 69.779 70.405 -0.626 RESID 142 (T): H 7.737 7.737 8.138 -0.401 RESID 143 (R): N 120.975 120.975 119.726 1.249 RESID 143 (R): HA 3.938 3.938 3.954 -0.016 RESID 143 (R): C 178.690 178.690 178.042 0.648 RESID 143 (R): CA 59.748 59.748 58.726 1.022 RESID 143 (R): CB 30.145 30.145 29.368 0.777 RESID 143 (R): H 8.149 8.149 8.449 -0.300 RESID 144 (E): N 116.997 116.997 117.433 -0.436 RESID 144 (E): HA 4.109 4.109 4.198 -0.089 RESID 144 (E): C 178.442 178.442 177.816 0.626 RESID 144 (E): CA 59.863 59.863 58.697 1.166 RESID 144 (E): CB 29.582 29.582 29.781 -0.199 RESID 144 (E): H 8.622 8.622 7.703 0.919 RESID 145 (V): N 111.213 111.213 115.683 -4.470 RESID 145 (V): HA 4.411 4.411 3.994 0.417 RESID 145 (V): C 176.965 176.965 177.093 -0.128 RESID 145 (V): CA 62.594 62.594 63.379 -0.785 RESID 145 (V): CB 32.082 32.082 31.750 0.332 RESID 145 (V): H 7.227 7.227 7.332 -0.105 RESID 146 (Y): N 123.512 123.512 122.477 1.035 RESID 146 (Y): HA 3.880 3.880 4.017 -0.137 RESID 146 (Y): C 176.377 176.377 176.608 -0.231 RESID 146 (Y): CA 62.537 62.537 62.579 -0.042 RESID 146 (Y): CB 38.339 38.339 39.009 -0.670 RESID 146 (Y): H 8.492 8.492 8.679 -0.187 RESID 147 (R): N 116.680 116.680 116.416 0.264 RESID 147 (R): HA 3.814 3.814 3.949 -0.135 RESID 147 (R): C 178.858 178.858 177.724 1.134 RESID 147 (R): CA 59.696 59.696 58.653 1.043 RESID 147 (R): CB 29.665 29.665 29.393 0.272 RESID 147 (R): H 8.053 8.053 8.532 -0.479 RESID 148 (S): N 115.306 115.306 113.896 1.410 RESID 148 (S): HA 3.998 3.998 4.248 -0.250 RESID 148 (S): C 175.786 175.786 175.798 -0.012 RESID 148 (S): CA 62.006 62.006 59.405 2.601 RESID 148 (S): H 7.139 7.139 7.426 -0.287 RESID 149 (Y): N 123.207 123.207 122.766 0.441 RESID 149 (Y): C 175.831 175.831 176.927 -1.096 RESID 149 (Y): CA 60.600 60.600 61.570 -0.970 RESID 149 (Y): CB 38.781 38.781 38.521 0.260 RESID 149 (Y): H 7.253 7.253 7.640 -0.387 RESID 150 (R): N 118.708 118.708 116.348 2.360 RESID 150 (R): HA 3.346 3.346 4.023 -0.677 RESID 150 (R): C 177.644 177.644 178.346 -0.702 RESID 150 (R): CA 57.323 57.323 57.810 -0.487 RESID 150 (R): CB 28.854 28.854 29.578 -0.724 RESID 150 (R): H 8.441 8.441 7.426 1.015 RESID 151 (Q): N 116.551 116.551 115.846 0.705 RESID 151 (Q): HA 3.957 3.957 4.113 -0.156 RESID 151 (Q): C 177.987 177.987 177.312 0.675 RESID 151 (Q): CA 58.341 58.341 57.438 0.902 RESID 151 (Q): CB 28.464 28.464 28.317 0.147 RESID 151 (Q): H 7.332 7.332 7.478 -0.146 RESID 152 (L): N 118.877 118.877 113.529 5.348 RESID 152 (L): HA 4.179 4.179 4.617 -0.438 RESID 152 (L): C 179.070 179.070 177.490 1.580 RESID 152 (L): CA 57.082 57.082 55.559 1.522 RESID 152 (L): CB 41.688 41.688 42.150 -0.462 RESID 152 (L): H 7.106 7.106 7.388 -0.282 RESID 153 (V): N 119.076 119.076 114.385 4.691 RESID 153 (V): HA 2.860 2.860 4.149 -1.289 RESID 153 (V): C 177.421 177.421 176.150 1.271 RESID 153 (V): CA 64.583 64.583 62.018 2.565 RESID 153 (V): CB 31.518 31.518 33.233 -1.715 RESID 153 (V): H 7.427 7.427 7.256 0.171 RESID 154 (D): N 119.888 119.888 122.990 -3.102 RESID 154 (D): C 177.422 177.422 175.494 1.928 RESID 154 (D): CA 56.071 56.071 55.498 0.573 RESID 154 (D): CB 40.349 40.349 41.334 -0.985 RESID 154 (D): H 7.930 7.930 7.628 0.302 RESID 155 (H): N 117.821 117.821 117.846 -0.025 RESID 155 (H): CA 57.756 57.756 55.040 2.716 RESID 155 (H): CB 30.180 30.180 30.368 -0.188 RESID 155 (H): H 7.680 7.680 7.766 -0.086 RESID 156 (H): N 119.180 119.180 118.580 0.600 RESID 156 (H): CA 57.931 57.931 56.495 1.436 RESID 156 (H): CB 30.300 30.300 30.769 -0.469 RESID 156 (H): H 7.868 7.868 8.788 -0.920 N HA C CA CB H RESID 49 (D): -2.152 ----- ----- 0.177 -0.684 0.087 RESID 51 (L): ----- 0.116 0.248 0.421 0.180 ----- RESID 52 (N): -5.678 0.246 -0.642 -1.365 0.127 -0.611 RESID 53 (S): -0.616 ----- ----- -0.503 0.808 0.072 RESID 54 (F): 1.916 ----- -0.229 1.150 -0.620 0.058 RESID 55 (T): -1.330 -0.065 -0.131 0.186 -0.021 -0.353 RESID 56 (A): 1.097 0.242 1.279 0.835 -0.007 0.138 RESID 57 (G): -2.646 ----- ----- 1.060 ----- 0.036 RESID 59 (P): ----- -0.014 -0.240 1.493 -0.381 ----- RESID 60 (G): 2.143 ----- 0.269 0.470 ----- -0.407 RESID 61 (F): 0.616 ----- 0.673 1.727 -2.007 0.718 RESID 62 (V): 3.086 -0.247 0.126 0.436 0.854 -0.999 RESID 63 (L): 1.025 -1.443 -1.884 0.780 1.163 -1.003 RESID 64 (D): 3.098 ----- 0.778 -2.884 -0.531 0.076 RESID 65 (T): ----- ----- -0.298 ----- 1.165 ----- RESID 66 (Q): 0.403 -0.123 1.353 1.024 -0.302 0.146 RESID 67 (A): -0.699 -0.200 -2.345 0.300 0.338 0.077 RESID 68 (S): -1.017 -0.003 -0.629 0.828 -2.026 0.163 RESID 69 (V): 9.350 -0.138 -0.369 1.306 -0.080 0.587 RESID 70 (S): 2.297 -0.057 -1.191 2.004 ----- 0.257 RESID 71 (N): 0.346 0.127 -0.515 -0.414 0.365 -0.373 RESID 72 (G): -1.577 ----- 1.188 0.022 ----- -0.016 RESID 73 (A): 1.548 -0.339 -0.359 0.619 0.035 0.356 RESID 74 (T): -3.135 0.114 0.090 0.935 -0.478 0.319 RESID 75 (F): -1.034 -0.299 -0.354 -0.486 -0.523 0.034 RESID 76 (L): 2.371 -0.196 0.214 0.889 -0.253 0.608 RESID 77 (E): -4.967 -0.021 0.391 1.258 0.422 -0.150 RESID 78 (S): -0.604 0.198 -0.811 -1.255 0.434 0.466 RESID 79 (P): ----- ----- ----- -0.198 -0.301 ----- RESID 80 (T): 3.383 -0.012 -0.070 1.213 -1.010 0.419 RESID 81 (V): -0.988 0.625 -0.728 -2.540 2.346 0.025 RESID 82 (R): -3.192 -0.022 1.340 0.763 1.167 0.062 RESID 83 (R): -1.283 0.500 0.654 -0.860 -0.762 -0.008 RESID 84 (G): 4.706 ----- 1.765 1.839 ----- 0.921 RESID 85 (W): 1.957 0.022 0.643 0.993 0.056 1.874 RESID 86 (D): -3.639 -0.052 0.678 0.111 0.487 -0.662 RESID 87 (C): 3.128 0.024 -1.701 -4.338 11.270 0.096 RESID 88 (V): -1.465 -1.001 0.887 2.048 -1.283 -0.127 RESID 89 (R): -0.925 -0.188 0.695 0.954 0.524 0.142 RESID 90 (A): -1.821 -0.045 -1.978 -0.347 -0.669 0.045 RESID 91 (C): 4.169 0.159 0.726 -4.012 12.649 0.382 RESID 92 (C): -2.735 -0.095 -1.098 -3.097 15.061 0.620 RESID 93 (T): -5.274 0.297 -1.752 -2.973 0.344 -0.020 RESID 94 (T): -0.120 -0.016 -1.285 0.127 0.937 -0.418 RESID 95 (Q): 1.053 -0.068 -0.331 -0.684 -0.624 -0.152 RESID 96 (N): 0.081 -0.529 -1.495 2.200 -1.950 0.676 RESID 97 (C): -3.924 -0.385 0.876 -1.796 16.360 0.024 RESID 98 (N): -0.156 0.122 -2.232 -0.124 -1.470 0.260 RESID 99 (L): -0.141 ----- -1.142 2.311 -1.192 0.090 RESID 100 (A): -2.187 ----- -0.744 -0.837 0.629 -0.036 RESID 101 (L): 1.760 0.004 -1.062 -0.974 0.960 0.747 RESID 102 (V): -0.211 0.404 -0.046 -0.378 -1.739 -0.085 RESID 103 (E): 0.801 -0.361 0.934 0.013 0.280 -0.400 RESID 104 (L): 1.524 -0.161 -1.229 3.189 -0.358 -0.137 RESID 105 (Q): 4.220 ----- -1.810 -3.052 1.825 -0.216 RESID 106 (P): ----- -0.098 0.904 -0.070 -0.349 ----- RESID 107 (D): 0.399 -0.123 0.692 0.082 -1.133 0.157 RESID 108 (R): -2.768 -0.228 -0.815 -0.016 0.022 -0.488 RESID 109 (G): -0.677 ----- -0.468 -0.894 ----- -0.469 RESID 110 (E): -2.646 -0.367 0.785 1.876 -1.768 0.135 RESID 111 (D): 1.255 0.085 -0.440 -1.462 1.257 0.289 RESID 112 (A): 3.318 ----- 1.878 2.812 -1.465 -0.095 RESID 113 (I): -0.791 0.164 -0.519 0.234 0.122 -0.645 RESID 114 (A): -2.607 ----- 0.242 -1.462 0.971 0.130 RESID 115 (A): -0.275 -0.075 0.041 1.503 1.559 -0.012 RESID 116 (C): 0.606 0.171 4.135 -2.351 11.365 0.500 RESID 117 (F): 0.877 -0.007 -0.853 0.078 0.358 0.628 RESID 118 (L): -2.478 -0.220 -0.986 -0.561 -1.120 -0.253 RESID 119 (I): 2.414 -0.100 -1.624 -0.895 -0.835 0.151 RESID 120 (N): -3.006 0.660 0.033 -4.027 0.988 -0.375 RESID 121 (C): 6.275 0.385 -0.236 -4.035 15.866 2.050 RESID 122 (L): 3.256 -0.220 0.902 0.494 -1.192 0.417 RESID 123 (Y): -0.639 -0.710 -1.414 -0.123 -0.766 -0.007 RESID 124 (E): 1.719 -0.170 -0.590 0.190 -0.331 0.382 RESID 125 (Q): -0.953 -0.131 0.028 0.276 -0.372 -0.056 RESID 126 (N): 1.123 ----- -0.993 -0.528 1.072 0.179 RESID 127 (F): 2.253 0.243 0.649 1.429 1.260 0.150 RESID 128 (V): 0.009 ----- 0.386 -1.018 2.365 0.734 RESID 129 (C): -3.774 -0.319 -3.749 -3.512 19.135 -1.818 RESID 130 (K): -6.668 0.326 2.253 0.003 1.148 -0.478 RESID 131 (F): -1.541 -0.816 -1.250 1.573 0.769 0.476 RESID 132 (A): 1.489 -0.418 0.003 1.948 -0.346 0.162 RESID 133 (P): ----- -0.429 -2.567 0.440 -0.747 ----- RESID 134 (R): 3.578 -0.369 0.906 0.904 -1.288 0.020 RESID 135 (E): 3.539 -0.155 0.748 0.312 -0.143 -0.275 RESID 136 (G): 2.513 ----- 0.302 0.982 ----- 0.766 RESID 137 (F): ----- 0.048 0.822 -0.180 1.719 ----- RESID 138 (I): 2.378 -0.175 0.547 1.040 1.340 0.083 RESID 139 (N): 0.343 0.636 -0.408 -1.673 1.459 0.586 RESID 140 (Y): 4.078 0.588 -0.400 -1.738 2.086 0.952 RESID 141 (L): 2.296 ----- -2.075 2.169 -0.828 0.065 RESID 142 (T): 0.312 -0.333 -0.321 1.227 -0.626 -0.401 RESID 143 (R): 1.249 -0.016 0.648 1.022 0.777 -0.300 RESID 144 (E): -0.436 -0.089 0.626 1.166 -0.199 0.919 RESID 145 (V): -4.470 0.417 -0.128 -0.785 0.332 -0.105 RESID 146 (Y): 1.035 -0.137 -0.231 -0.042 -0.670 -0.187 RESID 147 (R): 0.264 -0.135 1.134 1.043 0.272 -0.479 RESID 148 (S): 1.410 -0.250 -0.012 2.601 ----- -0.287 RESID 149 (Y): 0.441 ----- -1.096 -0.970 0.260 -0.387 RESID 150 (R): 2.360 -0.677 -0.702 -0.487 -0.724 1.015 RESID 151 (Q): 0.705 -0.156 0.675 0.902 0.147 -0.146 RESID 152 (L): 5.348 -0.438 1.580 1.522 -0.462 -0.282 RESID 153 (V): 4.691 -1.289 1.271 2.565 -1.715 0.171 RESID 154 (D): -3.102 ----- 1.928 0.573 -0.985 0.302 RESID 155 (H): -0.025 ----- ----- 2.716 -0.188 -0.086 RESID 156 (H): 0.600 ----- ----- 1.436 -0.469 -0.920 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 99 Average Difference: -0.281 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 91 Average Difference: 0.059 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 100 Average Difference: 0.107 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 106 Average Difference: -0.094 +/- 1.598 ppm DATA CS_STAT_INFO CB RMS: 4.044 ppm Count: 99 Average Difference: -1.002 +/- 3.938 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 99 Average Difference: -0.074 +/- 0.531 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.414 1.490 RESID 48 (A): CB 19.222 19.222 19.900 -0.678 RESID 49 (D): N 119.661 119.661 122.380 -2.719 RESID 49 (D): CA 54.277 54.277 55.971 -1.694 RESID 49 (D): CB 41.062 41.062 40.458 0.604 RESID 49 (D): H 8.462 8.462 8.719 -0.257 RESID 51 (L): HA 4.052 4.052 4.338 -0.286 RESID 51 (L): C 178.514 178.514 177.978 0.536 RESID 51 (L): CA 58.049 58.049 56.952 1.097 RESID 51 (L): CB 41.193 41.193 41.819 -0.626 RESID 52 (N): N 113.819 113.819 115.316 -1.497 RESID 52 (N): HA 4.835 4.835 4.794 0.041 RESID 52 (N): C 175.964 175.964 175.690 0.274 RESID 52 (N): CA 54.096 54.096 54.424 -0.328 RESID 52 (N): CB 38.883 38.883 39.022 -0.139 RESID 52 (N): H 7.853 7.853 7.786 0.067 RESID 53 (S): N 114.357 114.357 115.240 -0.883 RESID 53 (S): CA 59.908 59.908 57.968 1.940 RESID 53 (S): CB 64.395 64.395 63.590 0.805 RESID 53 (S): H 8.023 8.023 7.668 0.355 RESID 54 (F): N 121.037 121.037 118.361 2.676 RESID 54 (F): C 175.522 175.522 175.021 0.501 RESID 54 (F): CA 58.064 58.064 56.948 1.116 RESID 54 (F): CB 43.053 43.053 43.285 -0.232 RESID 54 (F): H 7.731 7.731 7.563 0.168 RESID 55 (T): N 116.535 116.535 117.687 -1.152 RESID 55 (T): HA 4.654 4.654 4.712 -0.058 RESID 55 (T): C 173.301 173.301 173.228 0.073 RESID 55 (T): CA 61.420 61.420 60.855 0.565 RESID 55 (T): CB 71.388 71.388 71.441 -0.053 RESID 55 (T): H 8.929 8.929 9.106 -0.177 RESID 56 (A): N 129.359 129.359 129.088 0.271 RESID 56 (A): HA 4.315 4.315 4.087 0.228 RESID 56 (A): C 178.305 178.305 177.158 1.147 RESID 56 (A): CA 52.871 52.871 51.973 0.898 RESID 56 (A): CB 19.324 19.324 19.390 -0.066 RESID 56 (A): H 8.907 8.907 8.747 0.160 RESID 57 (G): N 106.331 106.331 109.158 -2.827 RESID 57 (G): CA 44.611 44.611 43.782 0.829 RESID 57 (G): H 7.978 7.978 8.061 -0.083 RESID 59 (P): HA 4.324 4.324 4.364 -0.040 RESID 59 (P): C 177.466 177.466 177.482 -0.016 RESID 59 (P): CA 64.484 64.484 62.965 1.519 RESID 59 (P): CB 31.735 31.735 32.160 -0.425 RESID 60 (G): N 109.688 109.688 107.814 1.874 RESID 60 (G): C 173.555 173.555 173.086 0.469 RESID 60 (G): CA 45.541 45.541 44.920 0.621 RESID 60 (G): H 8.402 8.402 8.805 -0.403 RESID 61 (F): N 122.491 122.491 122.014 0.477 RESID 61 (F): C 175.146 175.146 174.619 0.527 RESID 61 (F): CA 58.282 58.282 56.715 1.567 RESID 61 (F): CB 38.699 38.699 40.766 -2.067 RESID 61 (F): H 7.957 7.957 7.187 0.770 RESID 62 (V): N 121.128 121.128 117.804 3.324 RESID 62 (V): HA 5.085 5.085 5.403 -0.318 RESID 62 (V): C 174.937 174.937 174.914 0.023 RESID 62 (V): CA 59.708 59.708 58.990 0.717 RESID 62 (V): CB 36.432 36.432 35.456 0.976 RESID 62 (V): H 7.994 7.994 8.976 -0.982 RESID 63 (L): N 124.386 124.386 123.529 0.857 RESID 63 (L): HA 3.316 3.316 4.606 -1.290 RESID 63 (L): C 175.278 175.278 177.094 -1.816 RESID 63 (L): CA 56.288 56.288 55.462 0.826 RESID 63 (L): CB 44.118 44.118 42.800 1.318 RESID 63 (L): H 7.572 7.572 8.443 -0.871 RESID 64 (D): N 126.746 126.746 123.899 2.847 RESID 64 (D): C 177.801 177.801 177.049 0.752 RESID 64 (D): CA 51.721 51.721 54.522 -2.801 RESID 64 (D): CB 40.398 40.398 40.868 -0.470 RESID 64 (D): H 8.552 8.552 8.413 0.139 RESID 65 (T): C 175.002 175.002 175.215 -0.213 RESID 65 (T): CB 67.919 67.919 66.783 1.136 RESID 66 (Q): N 120.804 120.804 120.390 0.414 RESID 66 (Q): HA 3.877 3.877 3.932 -0.055 RESID 66 (Q): C 178.901 178.901 177.536 1.365 RESID 66 (Q): CA 59.416 59.416 58.457 0.959 RESID 66 (Q): CB 27.924 27.924 28.259 -0.334 RESID 66 (Q): H 8.447 8.447 8.211 0.236 RESID 67 (A): N 121.267 121.267 122.152 -0.885 RESID 67 (A): HA 3.957 3.957 4.098 -0.141 RESID 67 (A): C 176.777 176.777 179.133 -2.356 RESID 67 (A): CA 54.324 54.324 54.197 0.127 RESID 67 (A): CB 18.620 18.620 17.994 0.626 RESID 67 (A): H 7.791 7.791 7.692 0.099 RESID 68 (S): N 113.339 113.339 113.530 -0.191 RESID 68 (S): HA 4.061 4.061 4.163 -0.102 RESID 68 (S): C 175.875 175.875 176.602 -0.727 RESID 68 (S): CA 62.970 62.970 60.691 2.279 RESID 68 (S): CB 61.330 61.330 63.306 -1.976 RESID 68 (S): H 7.785 7.785 7.563 0.222 RESID 69 (V): N 125.140 125.140 116.789 8.351 RESID 69 (V): HA 4.076 4.076 4.117 -0.041 RESID 69 (V): C 176.384 176.384 177.045 -0.661 RESID 69 (V): CA 65.731 65.731 64.722 1.009 RESID 69 (V): CB 31.489 31.489 31.377 0.112 RESID 69 (V): H 8.572 8.572 7.946 0.626 RESID 70 (S): N 116.704 116.704 114.262 2.442 RESID 70 (S): HA 4.229 4.229 4.223 0.006 RESID 70 (S): C 174.101 174.101 175.527 -1.426 RESID 70 (S): CA 61.627 61.627 59.300 2.327 RESID 70 (S): H 7.951 7.951 7.760 0.191 RESID 71 (N): N 117.576 117.576 116.994 0.582 RESID 71 (N): HA 4.802 4.802 4.677 0.125 RESID 71 (N): C 174.332 174.332 174.839 -0.507 RESID 71 (N): CA 52.439 52.439 52.903 -0.464 RESID 71 (N): CB 40.467 40.467 39.794 0.673 RESID 71 (N): H 7.131 7.131 7.504 -0.373 RESID 72 (G): N 103.925 103.925 105.443 -1.518 RESID 72 (G): C 174.710 174.710 173.463 1.247 RESID 72 (G): CA 44.549 44.549 44.413 0.136 RESID 72 (G): H 7.338 7.338 7.380 -0.042 RESID 73 (A): N 124.942 124.942 122.993 1.949 RESID 73 (A): HA 4.172 4.172 4.510 -0.338 RESID 73 (A): C 175.896 175.896 176.217 -0.321 RESID 73 (A): CA 52.673 52.673 51.879 0.794 RESID 73 (A): CB 20.056 20.056 20.070 -0.014 RESID 73 (A): H 8.032 8.032 7.820 0.212 RESID 74 (T): N 113.423 113.423 116.058 -2.635 RESID 74 (T): HA 4.678 4.678 4.532 0.146 RESID 74 (T): C 173.339 173.339 173.197 0.142 RESID 74 (T): CA 61.545 61.545 61.575 -0.030 RESID 74 (T): CB 71.319 71.319 71.398 -0.079 RESID 74 (T): H 8.530 8.530 8.243 0.287 RESID 75 (F): N 128.180 128.180 130.583 -2.403 RESID 75 (F): HA 4.604 4.604 4.907 -0.303 RESID 75 (F): C 174.623 174.623 175.337 -0.714 RESID 75 (F): CA 57.616 57.616 55.419 2.197 RESID 75 (F): CB 38.675 38.675 37.724 0.951 RESID 75 (F): H 9.146 9.146 9.102 0.044 RESID 76 (L): N 127.849 127.849 124.125 3.724 RESID 76 (L): HA 4.351 4.351 4.375 -0.024 RESID 76 (L): C 176.339 176.339 176.772 -0.433 RESID 76 (L): CA 55.983 55.983 56.041 -0.058 RESID 76 (L): CB 42.330 42.330 42.123 0.207 RESID 76 (L): H 8.635 8.635 7.939 0.696 RESID 77 (E): N 115.131 115.131 119.407 -4.276 RESID 77 (E): HA 4.408 4.408 4.492 -0.084 RESID 77 (E): C 174.734 174.734 174.397 0.337 RESID 77 (E): CA 56.353 56.353 55.377 0.976 RESID 77 (E): CB 33.207 33.207 33.089 0.118 RESID 77 (E): H 7.252 7.252 7.598 -0.346 RESID 78 (S): N 118.016 118.016 119.662 -1.646 RESID 78 (S): HA 5.561 5.561 5.182 0.379 RESID 78 (S): C 171.968 171.968 173.319 -1.351 RESID 78 (S): CA 54.061 54.061 55.225 -1.164 RESID 78 (S): CB 64.074 64.074 63.053 1.021 RESID 78 (S): H 9.033 9.033 8.719 0.314 RESID 79 (P): CA 62.600 62.600 63.543 -0.943 RESID 79 (P): CB 32.410 32.410 31.677 0.734 RESID 80 (T): N 118.079 118.079 114.318 3.761 RESID 80 (T): HA 4.342 4.342 3.795 0.547 RESID 80 (T): C 174.494 174.494 174.022 0.472 RESID 80 (T): CA 61.453 61.453 63.203 -1.750 RESID 80 (T): CB 67.797 67.797 68.228 -0.431 RESID 80 (T): H 8.670 8.670 7.665 1.005 RESID 81 (V): N 117.395 117.395 112.728 4.667 RESID 81 (V): HA 4.607 4.607 3.952 0.655 RESID 81 (V): C 175.518 175.518 176.549 -1.031 RESID 81 (V): CA 59.114 59.114 62.213 -3.099 RESID 81 (V): CB 34.595 34.595 32.439 2.156 RESID 81 (V): H 7.448 7.448 7.511 -0.063 RESID 82 (R): N 117.852 117.852 118.778 -0.926 RESID 82 (R): HA 4.521 4.521 4.573 -0.052 RESID 82 (R): C 176.992 176.992 175.679 1.313 RESID 82 (R): CA 56.385 56.385 55.713 0.672 RESID 82 (R): CB 31.602 31.602 30.495 1.107 RESID 82 (R): H 8.710 8.710 8.676 0.034 RESID 83 (R): N 117.035 117.035 118.297 -1.262 RESID 83 (R): HA 5.322 5.322 4.805 0.517 RESID 83 (R): C 177.379 177.379 176.460 0.919 RESID 83 (R): CA 53.684 53.684 54.755 -1.071 RESID 83 (R): CB 33.041 33.041 34.077 -1.036 RESID 83 (R): H 7.292 7.292 7.692 -0.400 RESID 84 (G): N 114.911 114.911 110.350 4.561 RESID 84 (G): C 176.940 176.940 175.058 1.882 RESID 84 (G): CA 48.672 48.672 46.708 1.964 RESID 84 (G): H 9.255 9.255 8.412 0.843 RESID 85 (W): N 121.810 121.810 119.770 2.040 RESID 85 (W): HA 4.167 4.167 4.304 -0.137 RESID 85 (W): C 178.272 178.272 177.853 0.419 RESID 85 (W): CA 60.045 60.045 58.530 1.515 RESID 85 (W): CB 29.217 29.217 29.246 -0.029 RESID 85 (W): H 9.963 9.963 8.076 1.887 RESID 86 (D): N 116.400 116.400 120.786 -4.386 RESID 86 (D): HA 4.393 4.393 4.518 -0.125 RESID 86 (D): C 178.803 178.803 177.748 1.055 RESID 86 (D): CA 57.054 57.054 56.802 0.252 RESID 86 (D): CB 40.733 40.733 40.275 0.458 RESID 86 (D): H 6.934 6.934 7.653 -0.719 RESID 87 (C): N 122.454 122.454 119.557 2.897 RESID 87 (C): HA 4.250 4.250 4.260 -0.010 RESID 87 (C): C 174.956 174.956 176.503 -1.547 RESID 87 (C): CA 57.147 57.147 60.820 -3.673 RESID 87 (C): CB 37.485 37.485 26.229 11.256 RESID 87 (C): H 7.603 7.603 7.464 0.139 RESID 88 (V): N 119.192 119.192 120.157 -0.965 RESID 88 (V): HA 2.458 2.458 3.149 -0.691 RESID 88 (V): C 177.413 177.413 177.961 -0.548 RESID 88 (V): CA 66.976 66.976 65.868 1.108 RESID 88 (V): CB 30.242 30.242 30.589 -0.347 RESID 88 (V): H 7.192 7.192 7.540 -0.348 RESID 89 (R): N 118.185 118.185 118.512 -0.327 RESID 89 (R): HA 3.680 3.680 4.026 -0.346 RESID 89 (R): C 178.677 178.677 178.027 0.650 RESID 89 (R): CA 59.955 59.955 59.105 0.850 RESID 89 (R): CB 29.791 29.791 29.349 0.442 RESID 89 (R): H 7.971 7.971 7.705 0.266 RESID 90 (A): N 120.815 120.815 123.111 -2.296 RESID 90 (A): HA 4.075 4.075 4.177 -0.102 RESID 90 (A): C 177.416 177.416 178.854 -1.438 RESID 90 (A): CA 54.254 54.254 54.705 -0.451 RESID 90 (A): CB 17.436 17.436 18.210 -0.774 RESID 90 (A): H 7.453 7.453 7.457 -0.004 RESID 91 (C): N 120.380 120.380 115.887 4.493 RESID 91 (C): HA 4.371 4.371 4.309 0.062 RESID 91 (C): C 176.654 176.654 175.959 0.695 RESID 91 (C): CA 57.695 57.695 61.818 -4.123 RESID 91 (C): CB 37.704 37.704 25.256 12.447 RESID 91 (C): H 7.944 7.944 7.536 0.408 RESID 92 (C): N 116.270 116.270 118.774 -2.504 RESID 92 (C): HA 4.404 4.404 4.507 -0.103 RESID 92 (C): C 175.628 175.628 176.665 -1.037 RESID 92 (C): CA 58.706 58.706 61.387 -2.681 RESID 92 (C): CB 42.149 42.149 27.279 14.870 RESID 92 (C): H 8.315 8.315 7.660 0.655 RESID 93 (T): N 107.283 107.283 112.236 -4.953 RESID 93 (T): HA 4.481 4.481 4.244 0.237 RESID 93 (T): C 173.606 173.606 175.490 -1.884 RESID 93 (T): CA 61.402 61.402 64.148 -2.746 RESID 93 (T): CB 69.046 69.046 68.923 0.123 RESID 93 (T): H 7.445 7.445 7.711 -0.266 RESID 94 (T): N 121.432 121.432 120.979 0.453 RESID 94 (T): HA 4.398 4.398 4.408 -0.010 RESID 94 (T): C 173.493 173.493 174.831 -1.338 RESID 94 (T): CA 62.726 62.726 63.170 -0.444 RESID 94 (T): CB 69.704 69.704 68.496 1.208 RESID 94 (T): H 7.553 7.553 8.009 -0.456 RESID 95 (Q): N 129.410 129.410 127.877 1.533 RESID 95 (Q): HA 3.944 3.944 3.969 -0.025 RESID 95 (Q): C 176.293 176.293 176.099 0.194 RESID 95 (Q): CA 58.040 58.040 58.846 -0.806 RESID 95 (Q): CB 28.256 28.256 28.719 -0.463 RESID 95 (Q): H 8.812 8.812 8.550 0.262 RESID 96 (N): N 115.015 115.015 114.385 0.630 RESID 96 (N): HA 4.199 4.199 4.794 -0.595 RESID 96 (N): C 172.260 172.260 173.941 -1.681 RESID 96 (N): CA 55.567 55.567 52.992 2.575 RESID 96 (N): CB 36.837 36.837 38.616 -1.779 RESID 96 (N): H 8.791 8.791 8.126 0.665 RESID 97 (C): N 115.830 115.830 120.722 -4.892 RESID 97 (C): HA 4.101 4.101 4.452 -0.351 RESID 97 (C): C 175.025 175.025 173.587 1.438 RESID 97 (C): CA 58.148 58.148 59.739 -1.591 RESID 97 (C): CB 43.234 43.234 27.182 16.052 RESID 97 (C): H 7.651 7.651 7.911 -0.260 RESID 98 (N): N 125.148 125.148 125.027 0.121 RESID 98 (N): HA 5.133 5.133 4.897 0.236 RESID 98 (N): C 171.892 171.892 174.332 -2.440 RESID 98 (N): CA 53.194 53.194 52.962 0.233 RESID 98 (N): CB 39.948 39.948 40.410 -0.462 RESID 98 (N): H 8.736 8.736 8.313 0.423 RESID 99 (L): N 120.898 120.898 121.768 -0.870 RESID 99 (L): C 173.084 173.084 174.000 -0.916 RESID 99 (L): CA 56.120 56.120 53.519 2.601 RESID 99 (L): CB 44.328 44.328 45.584 -1.256 RESID 99 (L): H 8.200 8.200 7.815 0.385 RESID 100 (A): N 128.085 128.085 129.348 -1.263 RESID 100 (A): C 174.938 174.938 175.300 -0.362 RESID 100 (A): CA 49.747 49.747 50.333 -0.586 RESID 100 (A): CB 20.714 20.714 20.642 0.073 RESID 100 (A): H 9.156 9.156 9.351 -0.195 RESID 101 (L): N 128.723 128.723 128.493 0.230 RESID 101 (L): HA 5.142 5.142 5.338 -0.196 RESID 101 (L): C 174.379 174.379 175.361 -0.982 RESID 101 (L): CA 53.853 53.853 54.389 -0.536 RESID 101 (L): CB 45.307 45.307 44.860 0.447 RESID 101 (L): H 9.578 9.578 9.010 0.568 RESID 102 (V): N 119.417 119.417 119.812 -0.395 RESID 102 (V): HA 5.528 5.528 5.385 0.143 RESID 102 (V): C 173.660 173.660 174.373 -0.713 RESID 102 (V): CA 58.620 58.620 58.859 -0.239 RESID 102 (V): CB 34.273 34.273 36.015 -1.742 RESID 102 (V): H 9.297 9.297 9.478 -0.181 RESID 103 (E): N 124.427 124.427 123.288 1.139 RESID 103 (E): HA 3.865 3.865 4.186 -0.321 RESID 103 (E): C 176.319 176.319 174.687 1.632 RESID 103 (E): CA 54.101 54.101 54.041 0.060 RESID 103 (E): CB 32.201 32.201 30.942 1.259 RESID 103 (E): H 7.749 7.749 8.349 -0.600 RESID 104 (L): N 127.294 127.294 125.340 1.954 RESID 104 (L): HA 4.320 4.320 4.513 -0.193 RESID 104 (L): C 176.593 176.593 176.968 -0.375 RESID 104 (L): CA 56.084 56.084 53.630 2.454 RESID 104 (L): CB 42.391 42.391 43.785 -1.394 RESID 104 (L): H 8.323 8.323 8.283 0.040 RESID 105 (Q): N 121.361 121.361 118.453 2.908 RESID 105 (Q): C 172.868 172.868 174.621 -1.753 RESID 105 (Q): CA 53.406 53.406 56.129 -2.723 RESID 105 (Q): CB 29.729 29.729 27.917 1.812 RESID 105 (Q): H 8.095 8.095 8.354 -0.259 RESID 106 (P): HA 4.409 4.409 4.460 -0.051 RESID 106 (P): C 177.770 177.770 176.597 1.173 RESID 106 (P): CA 64.485 64.485 64.486 -0.001 RESID 106 (P): CB 31.768 31.768 32.122 -0.354 RESID 107 (D): N 116.484 116.484 115.292 1.192 RESID 107 (D): HA 4.440 4.440 4.649 -0.209 RESID 107 (D): C 176.749 176.749 176.626 0.123 RESID 107 (D): CA 55.455 55.455 54.564 0.891 RESID 107 (D): CB 39.888 39.888 41.530 -1.642 RESID 107 (D): H 8.638 8.638 8.336 0.302 RESID 108 (R): N 117.895 117.895 119.420 -1.525 RESID 108 (R): HA 4.490 4.490 4.583 -0.093 RESID 108 (R): C 176.111 176.111 176.895 -0.784 RESID 108 (R): CA 55.265 55.265 55.726 -0.461 RESID 108 (R): CB 31.076 31.076 31.457 -0.381 RESID 108 (R): H 7.905 7.905 8.305 -0.400 RESID 109 (G): N 108.307 108.307 107.388 0.919 RESID 109 (G): C 173.949 173.949 173.824 0.125 RESID 109 (G): CA 44.551 44.551 45.151 -0.600 RESID 109 (G): H 7.753 7.753 8.317 -0.564 RESID 110 (E): N 120.035 120.035 122.063 -2.028 RESID 110 (E): HA 4.091 4.091 4.491 -0.400 RESID 110 (E): C 177.045 177.045 177.140 -0.095 RESID 110 (E): CA 58.282 58.282 57.136 1.146 RESID 110 (E): CB 29.673 29.673 30.638 -0.965 RESID 110 (E): H 8.509 8.509 8.648 -0.139 RESID 111 (D): N 121.160 121.160 120.393 0.767 RESID 111 (D): HA 4.570 4.570 4.488 0.082 RESID 111 (D): C 175.089 175.089 175.915 -0.826 RESID 111 (D): CA 54.591 54.591 56.535 -1.944 RESID 111 (D): CB 42.432 42.432 40.930 1.502 RESID 111 (D): H 8.916 8.916 8.707 0.209 RESID 112 (A): N 122.130 122.130 119.706 2.424 RESID 112 (A): C 178.120 178.120 175.804 2.316 RESID 112 (A): CA 53.259 53.259 50.465 2.794 RESID 112 (A): CB 19.770 19.770 21.347 -1.577 RESID 112 (A): H 7.361 7.361 7.457 -0.096 RESID 113 (I): N 113.780 113.780 115.080 -1.300 RESID 113 (I): HA 4.886 4.886 4.867 0.019 RESID 113 (I): C 174.258 174.258 174.825 -0.567 RESID 113 (I): CA 59.512 59.512 59.235 0.277 RESID 113 (I): CB 41.848 41.848 41.894 -0.046 RESID 113 (I): H 7.667 7.667 8.308 -0.641 RESID 114 (A): N 122.673 122.673 124.774 -2.101 RESID 114 (A): C 176.984 176.984 176.527 0.457 RESID 114 (A): CA 51.564 51.564 53.064 -1.500 RESID 114 (A): CB 20.582 20.582 19.619 0.963 RESID 114 (A): H 8.904 8.904 8.714 0.190 RESID 115 (A): N 116.486 116.486 116.110 0.376 RESID 115 (A): HA 4.355 4.355 4.432 -0.077 RESID 115 (A): C 174.138 174.138 173.968 0.170 RESID 115 (A): CA 52.320 52.320 51.031 1.289 RESID 115 (A): CB 22.983 22.983 20.792 2.191 RESID 115 (A): H 7.182 7.182 7.264 -0.082 RESID 116 (C): N 120.099 120.099 120.384 -0.285 RESID 116 (C): HA 5.331 5.331 5.372 -0.041 RESID 116 (C): C 176.609 176.609 172.515 4.094 RESID 116 (C): CA 53.949 53.949 56.736 -2.787 RESID 116 (C): CB 40.384 40.384 28.133 12.251 RESID 116 (C): H 8.298 8.298 7.921 0.377 RESID 117 (F): N 126.406 126.406 126.324 0.082 RESID 117 (F): HA 5.199 5.199 5.254 -0.055 RESID 117 (F): C 173.385 173.385 174.431 -1.046 RESID 117 (F): CA 56.254 56.254 56.031 0.223 RESID 117 (F): CB 41.681 41.681 41.761 -0.080 RESID 117 (F): H 9.712 9.712 9.134 0.578 RESID 118 (L): N 122.119 122.119 123.455 -1.336 RESID 118 (L): HA 5.166 5.166 5.425 -0.259 RESID 118 (L): C 175.097 175.097 176.401 -1.304 RESID 118 (L): CA 53.904 53.904 54.177 -0.273 RESID 118 (L): CB 42.298 42.298 43.561 -1.263 RESID 118 (L): H 8.719 8.719 9.248 -0.529 RESID 119 (I): N 125.324 125.324 122.816 2.508 RESID 119 (I): HA 4.877 4.877 4.951 -0.074 RESID 119 (I): C 173.825 173.825 175.207 -1.382 RESID 119 (I): CA 59.107 59.107 60.020 -0.913 RESID 119 (I): CB 41.510 41.510 42.327 -0.817 RESID 119 (I): H 8.986 8.986 9.077 -0.091 RESID 120 (N): N 121.534 121.534 124.578 -3.044 RESID 120 (N): HA 5.390 5.390 4.772 0.618 RESID 120 (N): C 176.098 176.098 176.087 0.011 RESID 120 (N): CA 51.457 51.457 54.363 -2.906 RESID 120 (N): CB 39.918 39.918 38.874 1.044 RESID 120 (N): H 8.694 8.694 8.945 -0.251 RESID 121 (C): N 122.779 122.779 114.659 8.120 RESID 121 (C): HA 4.483 4.483 4.075 0.408 RESID 121 (C): C 173.195 173.195 173.339 -0.144 RESID 121 (C): CA 55.764 55.764 59.662 -3.898 RESID 121 (C): CB 41.707 41.707 25.502 16.205 RESID 121 (C): H 10.668 10.668 8.474 2.194 RESID 122 (L): N 121.063 121.063 115.644 5.419 RESID 122 (L): HA 5.365 5.365 5.606 -0.241 RESID 122 (L): C 176.743 176.743 175.674 1.069 RESID 122 (L): CA 53.664 53.664 52.961 0.703 RESID 122 (L): CB 44.234 44.234 45.680 -1.446 RESID 122 (L): H 8.256 8.256 7.539 0.717 RESID 123 (Y): N 123.081 123.081 122.957 0.124 RESID 123 (Y): HA 4.043 4.043 4.746 -0.703 RESID 123 (Y): C 173.633 173.633 174.675 -1.042 RESID 123 (Y): CA 57.888 57.888 58.046 -0.158 RESID 123 (Y): CB 41.081 41.081 41.649 -0.568 RESID 123 (Y): H 8.990 8.990 9.015 -0.025 RESID 124 (E): N 128.742 128.742 126.400 2.342 RESID 124 (E): HA 3.550 3.550 3.703 -0.153 RESID 124 (E): C 174.835 174.835 175.489 -0.654 RESID 124 (E): CA 57.632 57.632 57.407 0.225 RESID 124 (E): CB 26.895 26.895 27.143 -0.248 RESID 124 (E): H 9.135 9.135 8.853 0.282 RESID 125 (Q): N 108.066 108.066 109.939 -1.873 RESID 125 (Q): HA 3.721 3.721 3.921 -0.200 RESID 125 (Q): C 174.627 174.627 174.846 -0.219 RESID 125 (Q): CA 58.039 58.039 57.271 0.768 RESID 125 (Q): CB 27.328 27.328 27.680 -0.352 RESID 125 (Q): H 8.390 8.390 8.559 -0.169 RESID 126 (N): N 118.528 118.528 117.628 0.900 RESID 126 (N): C 173.713 173.713 174.552 -0.839 RESID 126 (N): CA 52.189 52.189 52.211 -0.022 RESID 126 (N): CB 40.801 40.801 40.342 0.459 RESID 126 (N): H 8.092 8.092 7.987 0.105 RESID 127 (F): N 124.680 124.680 122.575 2.105 RESID 127 (F): HA 5.037 5.037 4.717 0.320 RESID 127 (F): C 177.125 177.125 176.203 0.922 RESID 127 (F): CA 58.413 58.413 57.961 0.452 RESID 127 (F): CB 39.244 39.244 38.479 0.765 RESID 127 (F): H 9.026 9.026 8.895 0.131 RESID 128 (V): N 119.455 119.455 120.314 -0.859 RESID 128 (V): C 175.886 175.886 175.653 0.233 RESID 128 (V): CA 60.919 60.919 61.250 -0.331 RESID 128 (V): CB 33.194 33.194 31.319 1.875 RESID 128 (V): H 8.364 8.364 7.608 0.756 RESID 129 (C): N 116.130 116.130 121.262 -5.132 RESID 129 (C): HA 3.477 3.477 3.958 -0.481 RESID 129 (C): C 170.569 170.569 173.823 -3.254 RESID 129 (C): CA 56.150 56.150 59.920 -3.771 RESID 129 (C): CB 44.617 44.617 26.002 18.615 RESID 129 (C): H 5.390 5.390 7.108 -1.718 RESID 130 (K): N 120.071 120.071 125.148 -5.077 RESID 130 (K): HA 4.561 4.561 4.222 0.339 RESID 130 (K): C 176.853 176.853 174.472 2.381 RESID 130 (K): CA 53.887 53.887 54.712 -0.825 RESID 130 (K): CB 35.642 35.642 34.303 1.339 RESID 130 (K): H 8.066 8.066 7.734 0.332 RESID 131 (F): N 118.415 118.415 119.934 -1.519 RESID 131 (F): HA 4.607 4.607 5.349 -0.742 RESID 131 (F): C 174.013 174.013 175.151 -1.138 RESID 131 (F): CA 57.711 57.711 56.313 1.398 RESID 131 (F): CB 44.080 44.080 43.465 0.616 RESID 131 (F): H 8.714 8.714 8.261 0.453 RESID 132 (A): N 124.209 124.209 122.711 1.498 RESID 132 (A): HA 4.617 4.617 5.046 -0.429 RESID 132 (A): C 174.352 174.352 174.352 0.000 RESID 132 (A): CA 51.441 51.441 49.504 1.937 RESID 132 (A): CB 20.464 20.464 20.848 -0.384 RESID 132 (A): H 9.295 9.295 9.066 0.229 RESID 133 (P): HA 4.883 4.883 5.456 -0.573 RESID 133 (P): C 173.923 173.923 176.469 -2.546 RESID 133 (P): CA 63.071 63.071 62.643 0.428 RESID 133 (P): CB 31.603 31.603 32.607 -1.004 RESID 134 (R): N 126.071 126.071 124.694 1.377 RESID 134 (R): HA 4.255 4.255 4.768 -0.513 RESID 134 (R): C 177.065 177.065 176.420 0.645 RESID 134 (R): CA 57.164 57.164 54.449 2.715 RESID 134 (R): CB 32.183 32.183 31.952 0.231 RESID 134 (R): H 8.672 8.672 8.571 0.101 RESID 135 (E): N 125.683 125.683 120.332 5.351 RESID 135 (E): HA 4.353 4.353 4.388 -0.035 RESID 135 (E): C 178.081 178.081 176.653 1.428 RESID 135 (E): CA 57.651 57.651 57.542 0.109 RESID 135 (E): CB 29.996 29.996 29.876 0.120 RESID 135 (E): H 8.603 8.603 8.987 -0.384 RESID 136 (G): N 110.031 110.031 106.967 3.064 RESID 136 (G): C 173.079 173.079 174.032 -0.953 RESID 136 (G): CA 45.778 45.778 44.727 1.051 RESID 136 (G): H 9.036 9.036 8.201 0.835 RESID 137 (F): HA 5.675 5.675 4.573 1.102 RESID 137 (F): C 174.936 174.936 175.448 -0.512 RESID 137 (F): CA 56.084 56.084 59.788 -3.704 RESID 137 (F): CB 44.696 44.696 39.672 5.024 RESID 138 (I): N 117.417 117.417 113.651 3.766 RESID 138 (I): HA 4.507 4.507 4.697 -0.190 RESID 138 (I): C 173.858 173.858 173.524 0.334 RESID 138 (I): CA 60.620 60.620 59.508 1.112 RESID 138 (I): CB 42.597 42.597 41.249 1.348 RESID 138 (I): H 8.777 8.777 8.546 0.231 RESID 139 (N): N 117.201 117.201 117.237 -0.036 RESID 139 (N): HA 6.059 6.059 5.575 0.484 RESID 139 (N): C 173.721 173.721 174.202 -0.481 RESID 139 (N): CA 50.230 50.230 51.666 -1.436 RESID 139 (N): CB 43.861 43.861 42.359 1.502 RESID 139 (N): H 8.872 8.872 8.313 0.559 RESID 140 (Y): N 123.991 123.991 120.108 3.883 RESID 140 (Y): HA 5.178 5.178 4.800 0.378 RESID 140 (Y): C 174.791 174.791 175.065 -0.274 RESID 140 (Y): CA 57.072 57.072 58.282 -1.210 RESID 140 (Y): CB 41.670 41.670 39.920 1.750 RESID 140 (Y): H 9.526 9.526 9.028 0.498 RESID 141 (L): N 122.779 122.779 120.596 2.183 RESID 141 (L): C 175.404 175.404 177.472 -2.068 RESID 141 (L): CA 55.103 55.103 52.792 2.311 RESID 141 (L): CB 45.161 45.161 46.347 -1.186 RESID 141 (L): H 9.010 9.010 9.019 -0.009 RESID 142 (T): N 113.189 113.189 111.628 1.561 RESID 142 (T): HA 4.061 4.061 4.389 -0.328 RESID 142 (T): C 175.940 175.940 176.501 -0.561 RESID 142 (T): CA 61.389 61.389 60.900 0.489 RESID 142 (T): CB 69.779 69.779 70.281 -0.502 RESID 142 (T): H 7.737 7.737 8.295 -0.558 RESID 143 (R): N 120.975 120.975 120.234 0.741 RESID 143 (R): HA 3.938 3.938 3.977 -0.039 RESID 143 (R): C 178.690 178.690 177.647 1.043 RESID 143 (R): CA 59.748 59.748 59.357 0.391 RESID 143 (R): CB 30.145 30.145 29.665 0.480 RESID 143 (R): H 8.149 8.149 8.657 -0.508 RESID 144 (E): N 116.997 116.997 119.070 -2.073 RESID 144 (E): HA 4.109 4.109 4.328 -0.219 RESID 144 (E): C 178.442 178.442 177.459 0.983 RESID 144 (E): CA 59.863 59.863 57.840 2.023 RESID 144 (E): CB 29.582 29.582 30.502 -0.920 RESID 144 (E): H 8.622 8.622 7.529 1.093 RESID 145 (V): N 111.213 111.213 119.020 -7.807 RESID 145 (V): HA 4.411 4.411 4.097 0.314 RESID 145 (V): C 176.965 176.965 176.400 0.565 RESID 145 (V): CA 62.594 62.594 62.807 -0.213 RESID 145 (V): CB 32.082 32.082 33.025 -0.943 RESID 145 (V): H 7.227 7.227 7.708 -0.481 RESID 146 (Y): N 123.512 123.512 121.357 2.155 RESID 146 (Y): HA 3.880 3.880 4.076 -0.196 RESID 146 (Y): C 176.377 176.377 176.729 -0.352 RESID 146 (Y): CA 62.537 62.537 62.117 0.420 RESID 146 (Y): CB 38.339 38.339 38.507 -0.168 RESID 146 (Y): H 8.492 8.492 8.812 -0.320 RESID 147 (R): N 116.680 116.680 117.867 -1.187 RESID 147 (R): HA 3.814 3.814 3.871 -0.057 RESID 147 (R): C 178.858 178.858 178.230 0.628 RESID 147 (R): CA 59.696 59.696 59.242 0.454 RESID 147 (R): CB 29.665 29.665 29.245 0.420 RESID 147 (R): H 8.053 8.053 8.669 -0.616 RESID 148 (S): N 115.306 115.306 115.657 -0.351 RESID 148 (S): HA 3.998 3.998 4.415 -0.417 RESID 148 (S): C 175.786 175.786 175.569 0.217 RESID 148 (S): CA 62.006 62.006 60.716 1.290 RESID 148 (S): H 7.139 7.139 7.590 -0.451 RESID 149 (Y): N 123.207 123.207 122.971 0.236 RESID 149 (Y): C 175.831 175.831 177.011 -1.180 RESID 149 (Y): CA 60.600 60.600 61.395 -0.795 RESID 149 (Y): CB 38.781 38.781 38.509 0.272 RESID 149 (Y): H 7.253 7.253 7.277 -0.024 RESID 150 (R): N 118.708 118.708 116.887 1.821 RESID 150 (R): HA 3.346 3.346 3.789 -0.443 RESID 150 (R): C 177.644 177.644 178.059 -0.415 RESID 150 (R): CA 57.323 57.323 57.446 -0.123 RESID 150 (R): CB 28.854 28.854 29.582 -0.728 RESID 150 (R): H 8.441 8.441 7.885 0.556 RESID 151 (Q): N 116.551 116.551 117.005 -0.454 RESID 151 (Q): HA 3.957 3.957 4.249 -0.292 RESID 151 (Q): C 177.987 177.987 176.639 1.348 RESID 151 (Q): CA 58.341 58.341 58.155 0.186 RESID 151 (Q): CB 28.464 28.464 28.348 0.116 RESID 151 (Q): H 7.332 7.332 7.561 -0.229 RESID 152 (L): N 118.877 118.877 112.848 6.029 RESID 152 (L): HA 4.179 4.179 4.423 -0.244 RESID 152 (L): C 179.070 179.070 177.212 1.858 RESID 152 (L): CA 57.082 57.082 55.887 1.195 RESID 152 (L): CB 41.688 41.688 42.033 -0.345 RESID 152 (L): H 7.106 7.106 7.189 -0.083 RESID 153 (V): N 119.076 119.076 113.134 5.942 RESID 153 (V): HA 2.860 2.860 3.736 -0.876 RESID 153 (V): C 177.421 177.421 176.469 0.952 RESID 153 (V): CA 64.583 64.583 63.092 1.491 RESID 153 (V): CB 31.518 31.518 32.401 -0.883 RESID 153 (V): H 7.427 7.427 7.069 0.358 RESID 154 (D): N 119.888 119.888 120.302 -0.414 RESID 154 (D): C 177.422 177.422 175.813 1.609 RESID 154 (D): CA 56.071 56.071 54.154 1.917 RESID 154 (D): CB 40.349 40.349 39.872 0.477 RESID 154 (D): H 7.930 7.930 7.532 0.398 RESID 155 (H): N 117.821 117.821 112.555 5.266 RESID 155 (H): CA 57.756 57.756 57.628 0.128 RESID 155 (H): CB 30.180 30.180 27.031 3.149 RESID 155 (H): H 7.680 7.680 7.901 -0.221 RESID 156 (H): N 119.180 119.180 117.511 1.669 RESID 156 (H): CA 57.931 57.931 56.770 1.161 RESID 156 (H): CB 30.300 30.300 30.676 -0.376 RESID 156 (H): H 7.868 7.868 7.591 0.277 N HA C CA CB H RESID 49 (D): -2.719 ----- ----- -1.694 0.604 -0.257 RESID 51 (L): ----- -0.286 0.536 1.097 -0.626 ----- RESID 52 (N): -1.497 0.041 0.274 -0.328 -0.139 0.067 RESID 53 (S): -0.883 ----- ----- 1.940 0.805 0.355 RESID 54 (F): 2.676 ----- 0.501 1.116 -0.232 0.168 RESID 55 (T): -1.152 -0.058 0.073 0.565 -0.053 -0.177 RESID 56 (A): 0.271 0.228 1.147 0.898 -0.066 0.160 RESID 57 (G): -2.827 ----- ----- 0.829 ----- -0.083 RESID 59 (P): ----- -0.040 -0.016 1.519 -0.425 ----- RESID 60 (G): 1.874 ----- 0.469 0.621 ----- -0.403 RESID 61 (F): 0.477 ----- 0.527 1.567 -2.067 0.770 RESID 62 (V): 3.324 -0.318 0.023 0.717 0.976 -0.982 RESID 63 (L): 0.857 -1.290 -1.816 0.826 1.318 -0.871 RESID 64 (D): 2.847 ----- 0.752 -2.801 -0.470 0.139 RESID 65 (T): ----- ----- -0.213 ----- 1.136 ----- RESID 66 (Q): 0.414 -0.055 1.365 0.959 -0.334 0.236 RESID 67 (A): -0.885 -0.141 -2.356 0.127 0.626 0.099 RESID 68 (S): -0.191 -0.102 -0.727 2.279 -1.976 0.222 RESID 69 (V): 8.351 -0.041 -0.661 1.009 0.112 0.626 RESID 70 (S): 2.442 0.006 -1.426 2.327 ----- 0.191 RESID 71 (N): 0.582 0.125 -0.507 -0.464 0.673 -0.373 RESID 72 (G): -1.518 ----- 1.247 0.136 ----- -0.042 RESID 73 (A): 1.949 -0.338 -0.321 0.794 -0.014 0.212 RESID 74 (T): -2.635 0.146 0.142 -0.030 -0.079 0.287 RESID 75 (F): -2.403 -0.303 -0.714 2.197 0.951 0.044 RESID 76 (L): 3.724 -0.024 -0.433 -0.058 0.207 0.696 RESID 77 (E): -4.276 -0.084 0.337 0.976 0.118 -0.346 RESID 78 (S): -1.646 0.379 -1.351 -1.164 1.021 0.314 RESID 79 (P): ----- ----- ----- -0.943 0.734 ----- RESID 80 (T): 3.761 0.547 0.472 -1.750 -0.431 1.005 RESID 81 (V): 4.667 0.655 -1.031 -3.099 2.156 -0.063 RESID 82 (R): -0.926 -0.052 1.313 0.672 1.107 0.034 RESID 83 (R): -1.262 0.517 0.919 -1.071 -1.036 -0.400 RESID 84 (G): 4.561 ----- 1.882 1.964 ----- 0.843 RESID 85 (W): 2.040 -0.137 0.419 1.515 -0.029 1.887 RESID 86 (D): -4.386 -0.125 1.055 0.252 0.458 -0.719 RESID 87 (C): 2.897 -0.010 -1.547 -3.673 11.256 0.139 RESID 88 (V): -0.965 -0.691 -0.548 1.108 -0.347 -0.348 RESID 89 (R): -0.327 -0.346 0.650 0.850 0.442 0.266 RESID 90 (A): -2.296 -0.102 -1.438 -0.451 -0.774 -0.004 RESID 91 (C): 4.493 0.062 0.695 -4.123 12.447 0.408 RESID 92 (C): -2.504 -0.103 -1.037 -2.681 14.870 0.655 RESID 93 (T): -4.953 0.237 -1.884 -2.746 0.123 -0.266 RESID 94 (T): 0.453 -0.010 -1.338 -0.444 1.208 -0.456 RESID 95 (Q): 1.533 -0.025 0.194 -0.806 -0.463 0.262 RESID 96 (N): 0.630 -0.595 -1.681 2.575 -1.779 0.665 RESID 97 (C): -4.892 -0.351 1.438 -1.591 16.052 -0.260 RESID 98 (N): 0.121 0.236 -2.440 0.233 -0.462 0.423 RESID 99 (L): -0.870 ----- -0.916 2.601 -1.256 0.385 RESID 100 (A): -1.263 ----- -0.362 -0.586 0.073 -0.195 RESID 101 (L): 0.230 -0.196 -0.982 -0.536 0.447 0.568 RESID 102 (V): -0.395 0.143 -0.713 -0.239 -1.742 -0.181 RESID 103 (E): 1.139 -0.321 1.632 0.060 1.259 -0.600 RESID 104 (L): 1.954 -0.193 -0.375 2.454 -1.394 0.040 RESID 105 (Q): 2.908 ----- -1.753 -2.723 1.812 -0.259 RESID 106 (P): ----- -0.051 1.173 -0.001 -0.354 ----- RESID 107 (D): 1.192 -0.209 0.123 0.891 -1.642 0.302 RESID 108 (R): -1.525 -0.093 -0.784 -0.461 -0.381 -0.400 RESID 109 (G): 0.919 ----- 0.125 -0.600 ----- -0.564 RESID 110 (E): -2.028 -0.400 -0.095 1.146 -0.965 -0.139 RESID 111 (D): 0.767 0.082 -0.826 -1.944 1.502 0.209 RESID 112 (A): 2.424 ----- 2.316 2.794 -1.577 -0.096 RESID 113 (I): -1.300 0.019 -0.567 0.277 -0.046 -0.641 RESID 114 (A): -2.101 ----- 0.457 -1.500 0.963 0.190 RESID 115 (A): 0.376 -0.077 0.170 1.289 2.191 -0.082 RESID 116 (C): -0.285 -0.041 4.094 -2.787 12.251 0.377 RESID 117 (F): 0.082 -0.055 -1.046 0.223 -0.080 0.578 RESID 118 (L): -1.336 -0.259 -1.304 -0.273 -1.263 -0.529 RESID 119 (I): 2.508 -0.074 -1.382 -0.913 -0.817 -0.091 RESID 120 (N): -3.044 0.618 0.011 -2.906 1.044 -0.251 RESID 121 (C): 8.120 0.408 -0.144 -3.898 16.205 2.194 RESID 122 (L): 5.419 -0.241 1.069 0.703 -1.446 0.717 RESID 123 (Y): 0.124 -0.703 -1.042 -0.158 -0.568 -0.025 RESID 124 (E): 2.342 -0.153 -0.654 0.225 -0.248 0.282 RESID 125 (Q): -1.873 -0.200 -0.219 0.768 -0.352 -0.169 RESID 126 (N): 0.900 ----- -0.839 -0.022 0.459 0.105 RESID 127 (F): 2.105 0.320 0.922 0.452 0.765 0.131 RESID 128 (V): -0.859 ----- 0.233 -0.331 1.875 0.756 RESID 129 (C): -5.132 -0.481 -3.254 -3.771 18.615 -1.718 RESID 130 (K): -5.077 0.339 2.381 -0.825 1.339 0.332 RESID 131 (F): -1.519 -0.742 -1.138 1.398 0.616 0.453 RESID 132 (A): 1.498 -0.429 0.000 1.937 -0.384 0.229 RESID 133 (P): ----- -0.573 -2.546 0.428 -1.004 ----- RESID 134 (R): 1.377 -0.513 0.645 2.715 0.231 0.101 RESID 135 (E): 5.351 -0.035 1.428 0.109 0.120 -0.384 RESID 136 (G): 3.064 ----- -0.953 1.051 ----- 0.835 RESID 137 (F): ----- 1.102 -0.512 -3.704 5.024 ----- RESID 138 (I): 3.766 -0.190 0.334 1.112 1.348 0.231 RESID 139 (N): -0.036 0.484 -0.481 -1.436 1.502 0.559 RESID 140 (Y): 3.883 0.378 -0.274 -1.210 1.750 0.498 RESID 141 (L): 2.183 ----- -2.068 2.311 -1.186 -0.009 RESID 142 (T): 1.561 -0.328 -0.561 0.489 -0.502 -0.558 RESID 143 (R): 0.741 -0.039 1.043 0.391 0.480 -0.508 RESID 144 (E): -2.073 -0.219 0.983 2.023 -0.920 1.093 RESID 145 (V): -7.807 0.314 0.565 -0.213 -0.943 -0.481 RESID 146 (Y): 2.155 -0.196 -0.352 0.420 -0.168 -0.320 RESID 147 (R): -1.187 -0.057 0.628 0.454 0.420 -0.616 RESID 148 (S): -0.351 -0.417 0.217 1.290 ----- -0.451 RESID 149 (Y): 0.236 ----- -1.180 -0.795 0.272 -0.024 RESID 150 (R): 1.821 -0.443 -0.415 -0.123 -0.728 0.556 RESID 151 (Q): -0.454 -0.292 1.348 0.186 0.116 -0.229 RESID 152 (L): 6.029 -0.244 1.858 1.195 -0.345 -0.083 RESID 153 (V): 5.942 -0.876 0.952 1.491 -0.883 0.358 RESID 154 (D): -0.414 ----- 1.609 1.917 0.477 0.398 RESID 155 (H): 5.266 ----- ----- 0.128 3.149 -0.221 RESID 156 (H): 1.669 ----- ----- 1.161 -0.376 0.277 DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 99 Average Difference: -0.494 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 91 Average Difference: 0.050 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 100 Average Difference: 0.085 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 106 Average Difference: -0.070 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 4.068 ppm Count: 99 Average Difference: -1.128 +/- 3.929 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 99 Average Difference: -0.081 +/- 0.541 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.904 1.000 RESID 48 (A): CB 19.222 19.222 17.746 1.476 RESID 49 (D): N 119.661 119.661 120.309 -0.648 RESID 49 (D): CA 54.277 54.277 54.225 0.052 RESID 49 (D): CB 41.062 41.062 42.532 -1.470 RESID 49 (D): H 8.462 8.462 7.827 0.635 RESID 51 (L): HA 4.052 4.052 4.960 -0.908 RESID 51 (L): C 178.514 178.514 175.985 2.529 RESID 51 (L): CA 58.049 58.049 54.459 3.590 RESID 51 (L): CB 41.193 41.193 45.630 -4.436 RESID 52 (N): N 113.819 113.819 122.876 -9.057 RESID 52 (N): HA 4.835 4.835 4.724 0.111 RESID 52 (N): C 175.964 175.964 174.933 1.031 RESID 52 (N): CA 54.096 54.096 53.139 0.957 RESID 52 (N): CB 38.883 38.883 38.112 0.771 RESID 52 (N): H 7.853 7.853 9.214 -1.361 RESID 53 (S): N 114.357 114.357 112.856 1.501 RESID 53 (S): CA 59.908 59.908 58.677 1.231 RESID 53 (S): CB 64.395 64.395 62.345 2.050 RESID 53 (S): H 8.023 8.023 8.249 -0.226 RESID 54 (F): N 121.037 121.037 117.787 3.250 RESID 54 (F): C 175.522 175.522 177.060 -1.538 RESID 54 (F): CA 58.064 58.064 59.304 -1.240 RESID 54 (F): CB 43.053 43.053 39.998 3.055 RESID 54 (F): H 7.731 7.731 8.160 -0.429 RESID 55 (T): N 116.535 116.535 119.737 -3.202 RESID 55 (T): HA 4.654 4.654 4.705 -0.051 RESID 55 (T): C 173.301 173.301 173.139 0.162 RESID 55 (T): CA 61.420 61.420 61.429 -0.009 RESID 55 (T): CB 71.388 71.388 71.076 0.312 RESID 55 (T): H 8.929 8.929 8.992 -0.063 RESID 56 (A): N 129.359 129.359 129.310 0.049 RESID 56 (A): HA 4.315 4.315 3.960 0.355 RESID 56 (A): C 178.305 178.305 177.148 1.157 RESID 56 (A): CA 52.871 52.871 51.891 0.980 RESID 56 (A): CB 19.324 19.324 19.268 0.056 RESID 56 (A): H 8.907 8.907 8.709 0.198 RESID 57 (G): N 106.331 106.331 109.117 -2.786 RESID 57 (G): CA 44.611 44.611 43.568 1.043 RESID 57 (G): H 7.978 7.978 8.147 -0.169 RESID 59 (P): HA 4.324 4.324 4.346 -0.022 RESID 59 (P): C 177.466 177.466 177.764 -0.298 RESID 59 (P): CA 64.484 64.484 62.896 1.588 RESID 59 (P): CB 31.735 31.735 32.249 -0.514 RESID 60 (G): N 109.688 109.688 108.009 1.679 RESID 60 (G): C 173.555 173.555 173.300 0.255 RESID 60 (G): CA 45.541 45.541 45.142 0.399 RESID 60 (G): H 8.402 8.402 8.704 -0.302 RESID 61 (F): N 122.491 122.491 121.659 0.832 RESID 61 (F): C 175.146 175.146 174.534 0.612 RESID 61 (F): CA 58.282 58.282 56.647 1.635 RESID 61 (F): CB 38.699 38.699 40.219 -1.520 RESID 61 (F): H 7.957 7.957 7.202 0.755 RESID 62 (V): N 121.128 121.128 116.719 4.409 RESID 62 (V): HA 5.085 5.085 5.309 -0.224 RESID 62 (V): C 174.937 174.937 174.721 0.216 RESID 62 (V): CA 59.708 59.708 58.648 1.060 RESID 62 (V): CB 36.432 36.432 35.854 0.578 RESID 62 (V): H 7.994 7.994 8.720 -0.726 RESID 63 (L): N 124.386 124.386 121.373 3.013 RESID 63 (L): HA 3.316 3.316 4.608 -1.292 RESID 63 (L): C 175.278 175.278 177.038 -1.760 RESID 63 (L): CA 56.288 56.288 56.042 0.246 RESID 63 (L): CB 44.118 44.118 42.684 1.434 RESID 63 (L): H 7.572 7.572 8.656 -1.085 RESID 64 (D): N 126.746 126.746 126.183 0.563 RESID 64 (D): C 177.801 177.801 177.110 0.691 RESID 64 (D): CA 51.721 51.721 55.553 -3.832 RESID 64 (D): CB 40.398 40.398 41.006 -0.608 RESID 64 (D): H 8.552 8.552 8.549 0.003 RESID 65 (T): C 175.002 175.002 175.326 -0.324 RESID 65 (T): CB 67.919 67.919 67.123 0.796 RESID 66 (Q): N 120.804 120.804 120.417 0.387 RESID 66 (Q): HA 3.877 3.877 3.968 -0.091 RESID 66 (Q): C 178.901 178.901 177.560 1.341 RESID 66 (Q): CA 59.416 59.416 58.346 1.070 RESID 66 (Q): CB 27.924 27.924 28.218 -0.294 RESID 66 (Q): H 8.447 8.447 8.119 0.328 RESID 67 (A): N 121.267 121.267 121.766 -0.499 RESID 67 (A): HA 3.957 3.957 4.084 -0.127 RESID 67 (A): C 176.777 176.777 178.394 -1.617 RESID 67 (A): CA 54.324 54.324 54.337 -0.013 RESID 67 (A): CB 18.620 18.620 18.169 0.451 RESID 67 (A): H 7.791 7.791 7.511 0.280 RESID 68 (S): N 113.339 113.339 113.063 0.276 RESID 68 (S): HA 4.061 4.061 4.193 -0.132 RESID 68 (S): C 175.875 175.875 176.504 -0.629 RESID 68 (S): CA 62.970 62.970 60.482 2.488 RESID 68 (S): CB 61.330 61.330 63.643 -2.313 RESID 68 (S): H 7.785 7.785 7.301 0.484 RESID 69 (V): N 125.140 125.140 118.078 7.062 RESID 69 (V): HA 4.076 4.076 4.217 -0.141 RESID 69 (V): C 176.384 176.384 176.575 -0.191 RESID 69 (V): CA 65.731 65.731 64.544 1.187 RESID 69 (V): CB 31.489 31.489 30.941 0.548 RESID 69 (V): H 8.572 8.572 8.090 0.482 RESID 70 (S): N 116.704 116.704 114.416 2.288 RESID 70 (S): HA 4.229 4.229 4.300 -0.070 RESID 70 (S): C 174.101 174.101 175.308 -1.207 RESID 70 (S): CA 61.627 61.627 59.497 2.130 RESID 70 (S): H 7.951 7.951 7.754 0.197 RESID 71 (N): N 117.576 117.576 117.068 0.508 RESID 71 (N): HA 4.802 4.802 4.669 0.133 RESID 71 (N): C 174.332 174.332 174.758 -0.426 RESID 71 (N): CA 52.439 52.439 52.883 -0.444 RESID 71 (N): CB 40.467 40.467 40.180 0.287 RESID 71 (N): H 7.131 7.131 7.487 -0.356 RESID 72 (G): N 103.925 103.925 105.650 -1.725 RESID 72 (G): C 174.710 174.710 173.554 1.156 RESID 72 (G): CA 44.549 44.549 44.599 -0.050 RESID 72 (G): H 7.338 7.338 7.397 -0.059 RESID 73 (A): N 124.942 124.942 123.221 1.721 RESID 73 (A): HA 4.172 4.172 4.550 -0.378 RESID 73 (A): C 175.896 175.896 176.203 -0.307 RESID 73 (A): CA 52.673 52.673 51.855 0.818 RESID 73 (A): CB 20.056 20.056 20.118 -0.062 RESID 73 (A): H 8.032 8.032 7.860 0.172 RESID 74 (T): N 113.423 113.423 116.237 -2.814 RESID 74 (T): HA 4.678 4.678 4.563 0.115 RESID 74 (T): C 173.339 173.339 173.184 0.155 RESID 74 (T): CA 61.545 61.545 61.625 -0.080 RESID 74 (T): CB 71.319 71.319 71.313 0.006 RESID 74 (T): H 8.530 8.530 8.296 0.234 RESID 75 (F): N 128.180 128.180 130.611 -2.431 RESID 75 (F): HA 4.604 4.604 4.912 -0.308 RESID 75 (F): C 174.623 174.623 175.315 -0.692 RESID 75 (F): CA 57.616 57.616 55.301 2.315 RESID 75 (F): CB 38.675 38.675 37.623 1.052 RESID 75 (F): H 9.146 9.146 9.109 0.037 RESID 76 (L): N 127.849 127.849 124.861 2.988 RESID 76 (L): HA 4.351 4.351 4.432 -0.081 RESID 76 (L): C 176.339 176.339 176.902 -0.563 RESID 76 (L): CA 55.983 55.983 56.033 -0.050 RESID 76 (L): CB 42.330 42.330 42.204 0.126 RESID 76 (L): H 8.635 8.635 8.091 0.544 RESID 77 (E): N 115.131 115.131 119.086 -3.955 RESID 77 (E): HA 4.408 4.408 4.490 -0.082 RESID 77 (E): C 174.734 174.734 174.790 -0.056 RESID 77 (E): CA 56.353 56.353 55.550 0.803 RESID 77 (E): CB 33.207 33.207 33.273 -0.066 RESID 77 (E): H 7.252 7.252 7.672 -0.420 RESID 78 (S): N 118.016 118.016 118.028 -0.012 RESID 78 (S): HA 5.561 5.561 5.163 0.398 RESID 78 (S): C 171.968 171.968 172.655 -0.687 RESID 78 (S): CA 54.061 54.061 54.563 -0.502 RESID 78 (S): CB 64.074 64.074 63.623 0.451 RESID 78 (S): H 9.033 9.033 8.671 0.362 RESID 79 (P): CA 62.600 62.600 62.877 -0.277 RESID 79 (P): CB 32.410 32.410 32.309 0.101 RESID 80 (T): N 118.079 118.079 115.795 2.284 RESID 80 (T): HA 4.342 4.342 4.331 0.011 RESID 80 (T): C 174.494 174.494 174.133 0.361 RESID 80 (T): CA 61.453 61.453 60.370 1.083 RESID 80 (T): CB 67.797 67.797 68.240 -0.443 RESID 80 (T): H 8.670 8.670 8.382 0.288 RESID 81 (V): N 117.395 117.395 116.616 0.779 RESID 81 (V): HA 4.607 4.607 3.936 0.671 RESID 81 (V): C 175.518 175.518 176.364 -0.846 RESID 81 (V): CA 59.114 59.114 61.645 -2.531 RESID 81 (V): CB 34.595 34.595 32.376 2.219 RESID 81 (V): H 7.448 7.448 7.257 0.191 RESID 82 (R): N 117.852 117.852 120.499 -2.647 RESID 82 (R): HA 4.521 4.521 4.482 0.039 RESID 82 (R): C 176.992 176.992 175.720 1.272 RESID 82 (R): CA 56.385 56.385 55.884 0.501 RESID 82 (R): CB 31.602 31.602 30.360 1.242 RESID 82 (R): H 8.710 8.710 8.633 0.077 RESID 83 (R): N 117.035 117.035 117.687 -0.652 RESID 83 (R): HA 5.322 5.322 4.786 0.536 RESID 83 (R): C 177.379 177.379 176.517 0.862 RESID 83 (R): CA 53.684 53.684 54.645 -0.961 RESID 83 (R): CB 33.041 33.041 34.540 -1.499 RESID 83 (R): H 7.292 7.292 7.237 0.055 RESID 84 (G): N 114.911 114.911 109.660 5.251 RESID 84 (G): C 176.940 176.940 174.815 2.125 RESID 84 (G): CA 48.672 48.672 46.715 1.956 RESID 84 (G): H 9.255 9.255 8.436 0.819 RESID 85 (W): N 121.810 121.810 119.455 2.355 RESID 85 (W): HA 4.167 4.167 4.256 -0.089 RESID 85 (W): C 178.272 178.272 177.287 0.985 RESID 85 (W): CA 60.045 60.045 58.879 1.166 RESID 85 (W): CB 29.217 29.217 29.307 -0.090 RESID 85 (W): H 9.963 9.963 8.117 1.846 RESID 86 (D): N 116.400 116.400 120.139 -3.739 RESID 86 (D): HA 4.393 4.393 4.468 -0.075 RESID 86 (D): C 178.803 178.803 177.892 0.911 RESID 86 (D): CA 57.054 57.054 56.833 0.221 RESID 86 (D): CB 40.733 40.733 40.239 0.494 RESID 86 (D): H 6.934 6.934 7.557 -0.623 RESID 87 (C): N 122.454 122.454 118.931 3.523 RESID 87 (C): HA 4.250 4.250 4.193 0.057 RESID 87 (C): C 174.956 174.956 176.616 -1.660 RESID 87 (C): CA 57.147 57.147 60.916 -3.769 RESID 87 (C): CB 37.485 37.485 26.275 11.210 RESID 87 (C): H 7.603 7.603 7.468 0.135 RESID 88 (V): N 119.192 119.192 116.437 2.755 RESID 88 (V): HA 2.458 2.458 3.144 -0.686 RESID 88 (V): C 177.413 177.413 176.882 0.531 RESID 88 (V): CA 66.976 66.976 64.722 2.254 RESID 88 (V): CB 30.242 30.242 30.640 -0.398 RESID 88 (V): H 7.192 7.192 7.085 0.107 RESID 89 (R): N 118.185 118.185 118.414 -0.229 RESID 89 (R): HA 3.680 3.680 4.436 -0.756 RESID 89 (R): C 178.677 178.677 177.938 0.739 RESID 89 (R): CA 59.955 59.955 58.404 1.551 RESID 89 (R): CB 29.791 29.791 29.438 0.353 RESID 89 (R): H 7.971 7.971 7.517 0.454 RESID 90 (A): N 120.815 120.815 122.809 -1.994 RESID 90 (A): HA 4.075 4.075 4.244 -0.169 RESID 90 (A): C 177.416 177.416 178.753 -1.337 RESID 90 (A): CA 54.254 54.254 54.487 -0.233 RESID 90 (A): CB 17.436 17.436 18.221 -0.785 RESID 90 (A): H 7.453 7.453 7.458 -0.005 RESID 91 (C): N 120.380 120.380 116.208 4.172 RESID 91 (C): HA 4.371 4.371 4.246 0.125 RESID 91 (C): C 176.654 176.654 175.942 0.712 RESID 91 (C): CA 57.695 57.695 61.964 -4.269 RESID 91 (C): CB 37.704 37.704 25.218 12.486 RESID 91 (C): H 7.944 7.944 7.548 0.396 RESID 92 (C): N 116.270 116.270 119.172 -2.902 RESID 92 (C): HA 4.404 4.404 4.646 -0.242 RESID 92 (C): C 175.628 175.628 176.757 -1.129 RESID 92 (C): CA 58.706 58.706 61.267 -2.561 RESID 92 (C): CB 42.149 42.149 27.419 14.729 RESID 92 (C): H 8.315 8.315 7.658 0.657 RESID 93 (T): N 107.283 107.283 111.926 -4.643 RESID 93 (T): HA 4.481 4.481 4.182 0.299 RESID 93 (T): C 173.606 173.606 175.420 -1.814 RESID 93 (T): CA 61.402 61.402 63.930 -2.528 RESID 93 (T): CB 69.046 69.046 69.078 -0.032 RESID 93 (T): H 7.445 7.445 7.472 -0.027 RESID 94 (T): N 121.432 121.432 120.863 0.569 RESID 94 (T): HA 4.398 4.398 4.453 -0.055 RESID 94 (T): C 173.493 173.493 174.452 -0.959 RESID 94 (T): CA 62.726 62.726 62.790 -0.064 RESID 94 (T): CB 69.704 69.704 69.073 0.631 RESID 94 (T): H 7.553 7.553 8.038 -0.485 RESID 95 (Q): N 129.410 129.410 126.794 2.616 RESID 95 (Q): HA 3.944 3.944 4.007 -0.063 RESID 95 (Q): C 176.293 176.293 175.654 0.639 RESID 95 (Q): CA 58.040 58.040 58.721 -0.681 RESID 95 (Q): CB 28.256 28.256 28.668 -0.412 RESID 95 (Q): H 8.812 8.812 8.522 0.290 RESID 96 (N): N 115.015 115.015 114.943 0.072 RESID 96 (N): HA 4.199 4.199 4.906 -0.707 RESID 96 (N): C 172.260 172.260 174.068 -1.808 RESID 96 (N): CA 55.567 55.567 52.763 2.804 RESID 96 (N): CB 36.837 36.837 38.667 -1.830 RESID 96 (N): H 8.791 8.791 8.129 0.662 RESID 97 (C): N 115.830 115.830 121.117 -5.287 RESID 97 (C): HA 4.101 4.101 4.465 -0.364 RESID 97 (C): C 175.025 175.025 173.553 1.472 RESID 97 (C): CA 58.148 58.148 59.350 -1.202 RESID 97 (C): CB 43.234 43.234 27.535 15.699 RESID 97 (C): H 7.651 7.651 7.990 -0.339 RESID 98 (N): N 125.148 125.148 124.253 0.895 RESID 98 (N): HA 5.133 5.133 4.977 0.156 RESID 98 (N): C 171.892 171.892 174.300 -2.408 RESID 98 (N): CA 53.194 53.194 53.190 0.004 RESID 98 (N): CB 39.948 39.948 41.023 -1.075 RESID 98 (N): H 8.736 8.736 8.420 0.316 RESID 99 (L): N 120.898 120.898 122.757 -1.859 RESID 99 (L): C 173.084 173.084 174.037 -0.953 RESID 99 (L): CA 56.120 56.120 53.632 2.489 RESID 99 (L): CB 44.328 44.328 44.718 -0.390 RESID 99 (L): H 8.200 8.200 8.062 0.138 RESID 100 (A): N 128.085 128.085 130.573 -2.488 RESID 100 (A): C 174.938 174.938 175.437 -0.499 RESID 100 (A): CA 49.747 49.747 50.427 -0.680 RESID 100 (A): CB 20.714 20.714 20.349 0.365 RESID 100 (A): H 9.156 9.156 9.244 -0.088 RESID 101 (L): N 128.723 128.723 128.222 0.501 RESID 101 (L): HA 5.142 5.142 5.237 -0.095 RESID 101 (L): C 174.379 174.379 175.375 -0.996 RESID 101 (L): CA 53.853 53.853 54.696 -0.843 RESID 101 (L): CB 45.307 45.307 44.627 0.680 RESID 101 (L): H 9.578 9.578 8.973 0.605 RESID 102 (V): N 119.417 119.417 120.387 -0.970 RESID 102 (V): HA 5.528 5.528 5.301 0.227 RESID 102 (V): C 173.660 173.660 174.073 -0.413 RESID 102 (V): CA 58.620 58.620 58.847 -0.227 RESID 102 (V): CB 34.273 34.273 35.649 -1.376 RESID 102 (V): H 9.297 9.297 9.434 -0.137 RESID 103 (E): N 124.427 124.427 123.801 0.626 RESID 103 (E): HA 3.865 3.865 4.217 -0.352 RESID 103 (E): C 176.319 176.319 175.438 0.881 RESID 103 (E): CA 54.101 54.101 54.454 -0.353 RESID 103 (E): CB 32.201 32.201 31.641 0.560 RESID 103 (E): H 7.749 7.749 8.269 -0.520 RESID 104 (L): N 127.294 127.294 125.757 1.537 RESID 104 (L): HA 4.320 4.320 4.561 -0.241 RESID 104 (L): C 176.593 176.593 177.804 -1.211 RESID 104 (L): CA 56.084 56.084 52.802 3.282 RESID 104 (L): CB 42.391 42.391 42.767 -0.376 RESID 104 (L): H 8.323 8.323 7.830 0.493 RESID 105 (Q): N 121.361 121.361 117.089 4.272 RESID 105 (Q): C 172.868 172.868 174.051 -1.183 RESID 105 (Q): CA 53.406 53.406 56.265 -2.859 RESID 105 (Q): CB 29.729 29.729 27.768 1.961 RESID 105 (Q): H 8.095 8.095 8.175 -0.080 RESID 106 (P): HA 4.409 4.409 4.333 0.076 RESID 106 (P): C 177.770 177.770 176.754 1.016 RESID 106 (P): CA 64.485 64.485 64.973 -0.488 RESID 106 (P): CB 31.768 31.768 32.079 -0.311 RESID 107 (D): N 116.484 116.484 114.414 2.070 RESID 107 (D): HA 4.440 4.440 4.572 -0.132 RESID 107 (D): C 176.749 176.749 176.716 0.033 RESID 107 (D): CA 55.455 55.455 54.632 0.823 RESID 107 (D): CB 39.888 39.888 40.381 -0.493 RESID 107 (D): H 8.638 8.638 8.260 0.378 RESID 108 (R): N 117.895 117.895 121.085 -3.190 RESID 108 (R): HA 4.490 4.490 4.628 -0.138 RESID 108 (R): C 176.111 176.111 177.171 -1.060 RESID 108 (R): CA 55.265 55.265 55.789 -0.524 RESID 108 (R): CB 31.076 31.076 30.823 0.253 RESID 108 (R): H 7.905 7.905 8.262 -0.357 RESID 109 (G): N 108.307 108.307 106.693 1.614 RESID 109 (G): C 173.949 173.949 173.382 0.567 RESID 109 (G): CA 44.551 44.551 45.011 -0.460 RESID 109 (G): H 7.753 7.753 8.316 -0.563 RESID 110 (E): N 120.035 120.035 121.544 -1.509 RESID 110 (E): HA 4.091 4.091 4.492 -0.401 RESID 110 (E): C 177.045 177.045 176.248 0.797 RESID 110 (E): CA 58.282 58.282 56.506 1.776 RESID 110 (E): CB 29.673 29.673 31.018 -1.345 RESID 110 (E): H 8.509 8.509 8.603 -0.094 RESID 111 (D): N 121.160 121.160 119.139 2.021 RESID 111 (D): HA 4.570 4.570 4.586 -0.016 RESID 111 (D): C 175.089 175.089 176.044 -0.955 RESID 111 (D): CA 54.591 54.591 55.293 -0.702 RESID 111 (D): CB 42.432 42.432 40.860 1.572 RESID 111 (D): H 8.916 8.916 8.412 0.504 RESID 112 (A): N 122.130 122.130 120.870 1.260 RESID 112 (A): C 178.120 178.120 176.154 1.966 RESID 112 (A): CA 53.259 53.259 50.670 2.589 RESID 112 (A): CB 19.770 19.770 21.496 -1.726 RESID 112 (A): H 7.361 7.361 7.483 -0.122 RESID 113 (I): N 113.780 113.780 114.680 -0.900 RESID 113 (I): HA 4.886 4.886 4.866 0.020 RESID 113 (I): C 174.258 174.258 174.740 -0.482 RESID 113 (I): CA 59.512 59.512 59.302 0.210 RESID 113 (I): CB 41.848 41.848 41.886 -0.038 RESID 113 (I): H 7.667 7.667 8.452 -0.785 RESID 114 (A): N 122.673 122.673 125.315 -2.642 RESID 114 (A): C 176.984 176.984 176.730 0.254 RESID 114 (A): CA 51.564 51.564 53.007 -1.442 RESID 114 (A): CB 20.582 20.582 19.633 0.949 RESID 114 (A): H 8.904 8.904 8.813 0.091 RESID 115 (A): N 116.486 116.486 116.913 -0.427 RESID 115 (A): HA 4.355 4.355 4.436 -0.081 RESID 115 (A): C 174.138 174.138 174.208 -0.070 RESID 115 (A): CA 52.320 52.320 50.817 1.503 RESID 115 (A): CB 22.983 22.983 21.484 1.499 RESID 115 (A): H 7.182 7.182 7.233 -0.051 RESID 116 (C): N 120.099 120.099 120.087 0.012 RESID 116 (C): HA 5.331 5.331 5.284 0.047 RESID 116 (C): C 176.609 176.609 172.531 4.078 RESID 116 (C): CA 53.949 53.949 56.214 -2.265 RESID 116 (C): CB 40.384 40.384 28.776 11.608 RESID 116 (C): H 8.298 8.298 7.852 0.446 RESID 117 (F): N 126.406 126.406 125.968 0.438 RESID 117 (F): HA 5.199 5.199 5.130 0.069 RESID 117 (F): C 173.385 173.385 174.354 -0.969 RESID 117 (F): CA 56.254 56.254 56.058 0.196 RESID 117 (F): CB 41.681 41.681 41.508 0.173 RESID 117 (F): H 9.712 9.712 9.109 0.603 RESID 118 (L): N 122.119 122.119 123.825 -1.706 RESID 118 (L): HA 5.166 5.166 5.483 -0.317 RESID 118 (L): C 175.097 175.097 176.449 -1.352 RESID 118 (L): CA 53.904 53.904 54.138 -0.234 RESID 118 (L): CB 42.298 42.298 43.435 -1.137 RESID 118 (L): H 8.719 8.719 9.265 -0.546 RESID 119 (I): N 125.324 125.324 122.572 2.752 RESID 119 (I): HA 4.877 4.877 4.921 -0.044 RESID 119 (I): C 173.825 173.825 175.301 -1.476 RESID 119 (I): CA 59.107 59.107 59.946 -0.839 RESID 119 (I): CB 41.510 41.510 42.420 -0.910 RESID 119 (I): H 8.986 8.986 9.104 -0.118 RESID 120 (N): N 121.534 121.534 123.931 -2.397 RESID 120 (N): HA 5.390 5.390 4.876 0.514 RESID 120 (N): C 176.098 176.098 175.922 0.176 RESID 120 (N): CA 51.457 51.457 55.337 -3.880 RESID 120 (N): CB 39.918 39.918 39.227 0.691 RESID 120 (N): H 8.694 8.694 9.101 -0.407 RESID 121 (C): N 122.779 122.779 117.363 5.416 RESID 121 (C): HA 4.483 4.483 4.061 0.422 RESID 121 (C): C 173.195 173.195 173.318 -0.123 RESID 121 (C): CA 55.764 55.764 59.939 -4.175 RESID 121 (C): CB 41.707 41.707 25.579 16.128 RESID 121 (C): H 10.668 10.668 8.587 2.081 RESID 122 (L): N 121.063 121.063 117.346 3.717 RESID 122 (L): HA 5.365 5.365 5.583 -0.218 RESID 122 (L): C 176.743 176.743 175.577 1.166 RESID 122 (L): CA 53.664 53.664 52.966 0.698 RESID 122 (L): CB 44.234 44.234 46.004 -1.770 RESID 122 (L): H 8.256 8.256 7.992 0.264 RESID 123 (Y): N 123.081 123.081 122.729 0.352 RESID 123 (Y): HA 4.043 4.043 4.738 -0.695 RESID 123 (Y): C 173.633 173.633 174.910 -1.277 RESID 123 (Y): CA 57.888 57.888 58.119 -0.231 RESID 123 (Y): CB 41.081 41.081 41.523 -0.442 RESID 123 (Y): H 8.990 8.990 8.964 0.026 RESID 124 (E): N 128.742 128.742 127.184 1.558 RESID 124 (E): HA 3.550 3.550 3.735 -0.185 RESID 124 (E): C 174.835 174.835 175.436 -0.601 RESID 124 (E): CA 57.632 57.632 57.453 0.179 RESID 124 (E): CB 26.895 26.895 27.263 -0.368 RESID 124 (E): H 9.135 9.135 8.774 0.361 RESID 125 (Q): N 108.066 108.066 110.046 -1.980 RESID 125 (Q): HA 3.721 3.721 3.931 -0.210 RESID 125 (Q): C 174.627 174.627 174.996 -0.369 RESID 125 (Q): CA 58.039 58.039 57.360 0.679 RESID 125 (Q): CB 27.328 27.328 27.708 -0.380 RESID 125 (Q): H 8.390 8.390 8.573 -0.183 RESID 126 (N): N 118.528 118.528 117.886 0.642 RESID 126 (N): C 173.713 173.713 175.020 -1.307 RESID 126 (N): CA 52.189 52.189 52.603 -0.414 RESID 126 (N): CB 40.801 40.801 39.887 0.914 RESID 126 (N): H 8.092 8.092 7.962 0.130 RESID 127 (F): N 124.680 124.680 122.399 2.281 RESID 127 (F): HA 5.037 5.037 4.741 0.296 RESID 127 (F): C 177.125 177.125 176.475 0.650 RESID 127 (F): CA 58.413 58.413 56.956 1.456 RESID 127 (F): CB 39.244 39.244 37.936 1.308 RESID 127 (F): H 9.026 9.026 8.859 0.167 RESID 128 (V): N 119.455 119.455 118.972 0.483 RESID 128 (V): C 175.886 175.886 175.459 0.427 RESID 128 (V): CA 60.919 60.919 62.033 -1.114 RESID 128 (V): CB 33.194 33.194 30.711 2.483 RESID 128 (V): H 8.364 8.364 7.635 0.729 RESID 129 (C): N 116.130 116.130 120.062 -3.932 RESID 129 (C): HA 3.477 3.477 3.761 -0.284 RESID 129 (C): C 170.569 170.569 174.288 -3.719 RESID 129 (C): CA 56.150 56.150 59.205 -3.055 RESID 129 (C): CB 44.617 44.617 24.992 19.625 RESID 129 (C): H 5.390 5.390 7.223 -1.833 RESID 130 (K): N 120.071 120.071 128.464 -8.393 RESID 130 (K): HA 4.561 4.561 4.203 0.358 RESID 130 (K): C 176.853 176.853 174.822 2.031 RESID 130 (K): CA 53.887 53.887 54.220 -0.333 RESID 130 (K): CB 35.642 35.642 33.601 2.041 RESID 130 (K): H 8.066 8.066 8.472 -0.406 RESID 131 (F): N 118.415 118.415 120.460 -2.045 RESID 131 (F): HA 4.607 4.607 5.398 -0.791 RESID 131 (F): C 174.013 174.013 175.113 -1.100 RESID 131 (F): CA 57.711 57.711 56.335 1.376 RESID 131 (F): CB 44.080 44.080 43.274 0.806 RESID 131 (F): H 8.714 8.714 8.233 0.481 RESID 132 (A): N 124.209 124.209 122.990 1.219 RESID 132 (A): HA 4.617 4.617 5.006 -0.389 RESID 132 (A): C 174.352 174.352 174.222 0.130 RESID 132 (A): CA 51.441 51.441 49.886 1.555 RESID 132 (A): CB 20.464 20.464 20.777 -0.313 RESID 132 (A): H 9.295 9.295 8.829 0.466 RESID 133 (P): HA 4.883 4.883 5.269 -0.386 RESID 133 (P): C 173.923 173.923 176.367 -2.444 RESID 133 (P): CA 63.071 63.071 62.704 0.367 RESID 133 (P): CB 31.603 31.603 32.400 -0.797 RESID 134 (R): N 126.071 126.071 122.624 3.447 RESID 134 (R): HA 4.255 4.255 4.583 -0.328 RESID 134 (R): C 177.065 177.065 176.797 0.268 RESID 134 (R): CA 57.164 57.164 56.031 1.133 RESID 134 (R): CB 32.183 32.183 33.229 -1.046 RESID 134 (R): H 8.672 8.672 8.617 0.055 RESID 135 (E): N 125.683 125.683 123.760 1.923 RESID 135 (E): HA 4.353 4.353 4.315 0.038 RESID 135 (E): C 178.081 178.081 177.390 0.691 RESID 135 (E): CA 57.651 57.651 57.706 -0.055 RESID 135 (E): CB 29.996 29.996 29.790 0.206 RESID 135 (E): H 8.603 8.603 9.008 -0.405 RESID 136 (G): N 110.031 110.031 107.859 2.172 RESID 136 (G): C 173.079 173.079 172.411 0.668 RESID 136 (G): CA 45.778 45.778 44.815 0.963 RESID 136 (G): H 9.036 9.036 8.515 0.521 RESID 137 (F): HA 5.675 5.675 5.618 0.057 RESID 137 (F): C 174.936 174.936 173.997 0.939 RESID 137 (F): CA 56.084 56.084 56.452 -0.368 RESID 137 (F): CB 44.696 44.696 43.253 1.443 RESID 138 (I): N 117.417 117.417 114.773 2.644 RESID 138 (I): HA 4.507 4.507 4.678 -0.171 RESID 138 (I): C 173.858 173.858 173.305 0.553 RESID 138 (I): CA 60.620 60.620 59.591 1.029 RESID 138 (I): CB 42.597 42.597 41.297 1.300 RESID 138 (I): H 8.777 8.777 8.745 0.032 RESID 139 (N): N 117.201 117.201 116.958 0.243 RESID 139 (N): HA 6.059 6.059 5.506 0.553 RESID 139 (N): C 173.721 173.721 174.183 -0.462 RESID 139 (N): CA 50.230 50.230 51.670 -1.440 RESID 139 (N): CB 43.861 43.861 42.344 1.517 RESID 139 (N): H 8.872 8.872 8.365 0.507 RESID 140 (Y): N 123.991 123.991 119.971 4.020 RESID 140 (Y): HA 5.178 5.178 4.800 0.378 RESID 140 (Y): C 174.791 174.791 175.252 -0.461 RESID 140 (Y): CA 57.072 57.072 58.335 -1.263 RESID 140 (Y): CB 41.670 41.670 39.839 1.831 RESID 140 (Y): H 9.526 9.526 9.006 0.520 RESID 141 (L): N 122.779 122.779 120.069 2.710 RESID 141 (L): C 175.404 175.404 177.569 -2.165 RESID 141 (L): CA 55.103 55.103 52.941 2.163 RESID 141 (L): CB 45.161 45.161 46.372 -1.211 RESID 141 (L): H 9.010 9.010 8.970 0.040 RESID 142 (T): N 113.189 113.189 111.769 1.420 RESID 142 (T): HA 4.061 4.061 4.153 -0.092 RESID 142 (T): C 175.940 175.940 176.020 -0.080 RESID 142 (T): CA 61.389 61.389 61.049 0.340 RESID 142 (T): CB 69.779 69.779 69.939 -0.161 RESID 142 (T): H 7.737 7.737 8.180 -0.443 RESID 143 (R): N 120.975 120.975 119.531 1.444 RESID 143 (R): HA 3.938 3.938 3.966 -0.028 RESID 143 (R): C 178.690 178.690 177.127 1.563 RESID 143 (R): CA 59.748 59.748 59.158 0.590 RESID 143 (R): CB 30.145 30.145 29.459 0.686 RESID 143 (R): H 8.149 8.149 8.457 -0.308 RESID 144 (E): N 116.997 116.997 119.697 -2.700 RESID 144 (E): HA 4.109 4.109 4.303 -0.194 RESID 144 (E): C 178.442 178.442 178.966 -0.524 RESID 144 (E): CA 59.863 59.863 58.590 1.273 RESID 144 (E): CB 29.582 29.582 30.295 -0.713 RESID 144 (E): H 8.622 8.622 7.659 0.963 RESID 145 (V): N 111.213 111.213 117.028 -5.815 RESID 145 (V): HA 4.411 4.411 3.912 0.499 RESID 145 (V): C 176.965 176.965 177.059 -0.094 RESID 145 (V): CA 62.594 62.594 63.332 -0.738 RESID 145 (V): CB 32.082 32.082 31.155 0.927 RESID 145 (V): H 7.227 7.227 7.636 -0.409 RESID 146 (Y): N 123.512 123.512 121.509 2.003 RESID 146 (Y): HA 3.880 3.880 4.118 -0.238 RESID 146 (Y): C 176.377 176.377 176.697 -0.320 RESID 146 (Y): CA 62.537 62.537 61.906 0.631 RESID 146 (Y): CB 38.339 38.339 38.708 -0.369 RESID 146 (Y): H 8.492 8.492 8.453 0.039 RESID 147 (R): N 116.680 116.680 117.686 -1.006 RESID 147 (R): HA 3.814 3.814 3.956 -0.142 RESID 147 (R): C 178.858 178.858 178.696 0.162 RESID 147 (R): CA 59.696 59.696 58.660 1.036 RESID 147 (R): CB 29.665 29.665 29.216 0.449 RESID 147 (R): H 8.053 8.053 7.822 0.231 RESID 148 (S): N 115.306 115.306 115.199 0.107 RESID 148 (S): HA 3.998 3.998 4.395 -0.397 RESID 148 (S): C 175.786 175.786 175.917 -0.131 RESID 148 (S): CA 62.006 62.006 60.498 1.508 RESID 148 (S): H 7.139 7.139 7.484 -0.345 RESID 149 (Y): N 123.207 123.207 122.107 1.100 RESID 149 (Y): C 175.831 175.831 177.474 -1.643 RESID 149 (Y): CA 60.600 60.600 61.414 -0.814 RESID 149 (Y): CB 38.781 38.781 38.553 0.228 RESID 149 (Y): H 7.253 7.253 7.533 -0.280 RESID 150 (R): N 118.708 118.708 117.976 0.732 RESID 150 (R): HA 3.346 3.346 4.007 -0.661 RESID 150 (R): C 177.644 177.644 177.858 -0.214 RESID 150 (R): CA 57.323 57.323 57.528 -0.204 RESID 150 (R): CB 28.854 28.854 29.556 -0.702 RESID 150 (R): H 8.441 8.441 7.678 0.763 RESID 151 (Q): N 116.551 116.551 116.567 -0.016 RESID 151 (Q): HA 3.957 3.957 4.152 -0.195 RESID 151 (Q): C 177.987 177.987 176.451 1.536 RESID 151 (Q): CA 58.341 58.341 57.864 0.477 RESID 151 (Q): CB 28.464 28.464 28.473 -0.009 RESID 151 (Q): H 7.332 7.332 7.623 -0.291 RESID 152 (L): N 118.877 118.877 114.661 4.216 RESID 152 (L): HA 4.179 4.179 4.706 -0.527 RESID 152 (L): C 179.070 179.070 177.111 1.959 RESID 152 (L): CA 57.082 57.082 55.791 1.291 RESID 152 (L): CB 41.688 41.688 42.584 -0.896 RESID 152 (L): H 7.106 7.106 7.285 -0.179 RESID 153 (V): N 119.076 119.076 114.256 4.820 RESID 153 (V): HA 2.860 2.860 4.239 -1.379 RESID 153 (V): C 177.421 177.421 176.133 1.288 RESID 153 (V): CA 64.583 64.583 61.614 2.969 RESID 153 (V): CB 31.518 31.518 33.707 -2.189 RESID 153 (V): H 7.427 7.427 7.259 0.168 RESID 154 (D): N 119.888 119.888 120.503 -0.615 RESID 154 (D): C 177.422 177.422 175.112 2.310 RESID 154 (D): CA 56.071 56.071 52.829 3.242 RESID 154 (D): CB 40.349 40.349 43.889 -3.541 RESID 154 (D): H 7.930 7.930 7.790 0.140 RESID 155 (H): N 117.821 117.821 120.056 -2.235 RESID 155 (H): CA 57.756 57.756 55.156 2.600 RESID 155 (H): CB 30.180 30.180 30.242 -0.062 RESID 155 (H): H 7.680 7.680 8.416 -0.736 RESID 156 (H): N 119.180 119.180 118.680 0.500 RESID 156 (H): CA 57.931 57.931 55.696 2.235 RESID 156 (H): CB 30.300 30.300 29.374 0.926 RESID 156 (H): H 7.868 7.868 8.205 -0.337 N HA C CA CB H RESID 49 (D): -0.648 ----- ----- 0.052 -1.470 0.635 RESID 51 (L): ----- -0.908 2.529 3.590 -4.436 ----- RESID 52 (N): -9.057 0.111 1.031 0.957 0.771 -1.361 RESID 53 (S): 1.501 ----- ----- 1.231 2.050 -0.226 RESID 54 (F): 3.250 ----- -1.538 -1.240 3.055 -0.429 RESID 55 (T): -3.202 -0.051 0.162 -0.009 0.312 -0.063 RESID 56 (A): 0.049 0.355 1.157 0.980 0.056 0.198 RESID 57 (G): -2.786 ----- ----- 1.043 ----- -0.169 RESID 59 (P): ----- -0.022 -0.298 1.588 -0.514 ----- RESID 60 (G): 1.679 ----- 0.255 0.399 ----- -0.302 RESID 61 (F): 0.832 ----- 0.612 1.635 -1.520 0.755 RESID 62 (V): 4.409 -0.224 0.216 1.060 0.578 -0.726 RESID 63 (L): 3.013 -1.292 -1.760 0.246 1.434 -1.085 RESID 64 (D): 0.563 ----- 0.691 -3.832 -0.608 0.003 RESID 65 (T): ----- ----- -0.324 ----- 0.796 ----- RESID 66 (Q): 0.387 -0.091 1.341 1.070 -0.294 0.328 RESID 67 (A): -0.499 -0.127 -1.617 -0.013 0.451 0.280 RESID 68 (S): 0.276 -0.132 -0.629 2.488 -2.313 0.484 RESID 69 (V): 7.062 -0.141 -0.191 1.187 0.548 0.482 RESID 70 (S): 2.288 -0.070 -1.207 2.130 ----- 0.197 RESID 71 (N): 0.508 0.133 -0.426 -0.444 0.287 -0.356 RESID 72 (G): -1.725 ----- 1.156 -0.050 ----- -0.059 RESID 73 (A): 1.721 -0.378 -0.307 0.818 -0.062 0.172 RESID 74 (T): -2.814 0.115 0.155 -0.080 0.006 0.234 RESID 75 (F): -2.431 -0.308 -0.692 2.315 1.052 0.037 RESID 76 (L): 2.988 -0.081 -0.563 -0.050 0.126 0.544 RESID 77 (E): -3.955 -0.082 -0.056 0.803 -0.066 -0.420 RESID 78 (S): -0.012 0.398 -0.687 -0.502 0.451 0.362 RESID 79 (P): ----- ----- ----- -0.277 0.101 ----- RESID 80 (T): 2.284 0.011 0.361 1.083 -0.443 0.288 RESID 81 (V): 0.779 0.671 -0.846 -2.531 2.219 0.191 RESID 82 (R): -2.647 0.039 1.272 0.501 1.242 0.077 RESID 83 (R): -0.652 0.536 0.862 -0.961 -1.499 0.055 RESID 84 (G): 5.251 ----- 2.125 1.956 ----- 0.819 RESID 85 (W): 2.355 -0.089 0.985 1.166 -0.090 1.846 RESID 86 (D): -3.739 -0.075 0.911 0.221 0.494 -0.623 RESID 87 (C): 3.523 0.057 -1.660 -3.769 11.210 0.135 RESID 88 (V): 2.755 -0.686 0.531 2.254 -0.398 0.107 RESID 89 (R): -0.229 -0.756 0.739 1.551 0.353 0.454 RESID 90 (A): -1.994 -0.169 -1.337 -0.233 -0.785 -0.005 RESID 91 (C): 4.172 0.125 0.712 -4.269 12.486 0.396 RESID 92 (C): -2.902 -0.242 -1.129 -2.561 14.729 0.657 RESID 93 (T): -4.643 0.299 -1.814 -2.528 -0.032 -0.027 RESID 94 (T): 0.569 -0.055 -0.959 -0.064 0.631 -0.485 RESID 95 (Q): 2.616 -0.063 0.639 -0.681 -0.412 0.290 RESID 96 (N): 0.072 -0.707 -1.808 2.804 -1.830 0.662 RESID 97 (C): -5.287 -0.364 1.472 -1.202 15.699 -0.339 RESID 98 (N): 0.895 0.156 -2.408 0.004 -1.075 0.316 RESID 99 (L): -1.859 ----- -0.953 2.489 -0.390 0.138 RESID 100 (A): -2.488 ----- -0.499 -0.680 0.365 -0.088 RESID 101 (L): 0.501 -0.095 -0.996 -0.843 0.680 0.605 RESID 102 (V): -0.970 0.227 -0.413 -0.227 -1.376 -0.137 RESID 103 (E): 0.626 -0.352 0.881 -0.353 0.560 -0.520 RESID 104 (L): 1.537 -0.241 -1.211 3.282 -0.376 0.493 RESID 105 (Q): 4.272 ----- -1.183 -2.859 1.961 -0.080 RESID 106 (P): ----- 0.076 1.016 -0.488 -0.311 ----- RESID 107 (D): 2.070 -0.132 0.033 0.823 -0.493 0.378 RESID 108 (R): -3.190 -0.138 -1.060 -0.524 0.253 -0.357 RESID 109 (G): 1.614 ----- 0.567 -0.460 ----- -0.563 RESID 110 (E): -1.509 -0.401 0.797 1.776 -1.345 -0.094 RESID 111 (D): 2.021 -0.016 -0.955 -0.702 1.572 0.504 RESID 112 (A): 1.260 ----- 1.966 2.589 -1.726 -0.122 RESID 113 (I): -0.900 0.020 -0.482 0.210 -0.038 -0.785 RESID 114 (A): -2.642 ----- 0.254 -1.442 0.949 0.091 RESID 115 (A): -0.427 -0.081 -0.070 1.503 1.499 -0.051 RESID 116 (C): 0.012 0.047 4.078 -2.265 11.608 0.446 RESID 117 (F): 0.438 0.069 -0.969 0.196 0.173 0.603 RESID 118 (L): -1.706 -0.317 -1.352 -0.234 -1.137 -0.546 RESID 119 (I): 2.752 -0.044 -1.476 -0.839 -0.910 -0.118 RESID 120 (N): -2.397 0.514 0.176 -3.880 0.691 -0.407 RESID 121 (C): 5.416 0.422 -0.123 -4.175 16.128 2.081 RESID 122 (L): 3.717 -0.218 1.166 0.698 -1.770 0.264 RESID 123 (Y): 0.352 -0.695 -1.277 -0.231 -0.442 0.026 RESID 124 (E): 1.558 -0.185 -0.601 0.179 -0.368 0.361 RESID 125 (Q): -1.980 -0.210 -0.369 0.679 -0.380 -0.183 RESID 126 (N): 0.642 ----- -1.307 -0.414 0.914 0.130 RESID 127 (F): 2.281 0.296 0.650 1.456 1.308 0.167 RESID 128 (V): 0.483 ----- 0.427 -1.114 2.483 0.729 RESID 129 (C): -3.932 -0.284 -3.719 -3.055 19.625 -1.833 RESID 130 (K): -8.393 0.358 2.031 -0.333 2.041 -0.406 RESID 131 (F): -2.045 -0.791 -1.100 1.376 0.806 0.481 RESID 132 (A): 1.219 -0.389 0.130 1.555 -0.313 0.466 RESID 133 (P): ----- -0.386 -2.444 0.367 -0.797 ----- RESID 134 (R): 3.447 -0.328 0.268 1.133 -1.046 0.055 RESID 135 (E): 1.923 0.038 0.691 -0.055 0.206 -0.405 RESID 136 (G): 2.172 ----- 0.668 0.963 ----- 0.521 RESID 137 (F): ----- 0.057 0.939 -0.368 1.443 ----- RESID 138 (I): 2.644 -0.171 0.553 1.029 1.300 0.032 RESID 139 (N): 0.243 0.553 -0.462 -1.440 1.517 0.507 RESID 140 (Y): 4.020 0.378 -0.461 -1.263 1.831 0.520 RESID 141 (L): 2.710 ----- -2.165 2.163 -1.211 0.040 RESID 142 (T): 1.420 -0.092 -0.080 0.340 -0.161 -0.443 RESID 143 (R): 1.444 -0.028 1.563 0.590 0.686 -0.308 RESID 144 (E): -2.700 -0.194 -0.524 1.273 -0.713 0.963 RESID 145 (V): -5.815 0.499 -0.094 -0.738 0.927 -0.409 RESID 146 (Y): 2.003 -0.238 -0.320 0.631 -0.369 0.039 RESID 147 (R): -1.006 -0.142 0.162 1.036 0.449 0.231 RESID 148 (S): 0.107 -0.397 -0.131 1.508 ----- -0.345 RESID 149 (Y): 1.100 ----- -1.643 -0.814 0.228 -0.280 RESID 150 (R): 0.732 -0.661 -0.214 -0.204 -0.702 0.763 RESID 151 (Q): -0.016 -0.195 1.536 0.477 -0.009 -0.291 RESID 152 (L): 4.216 -0.527 1.959 1.291 -0.896 -0.179 RESID 153 (V): 4.820 -1.379 1.288 2.969 -2.189 0.168 RESID 154 (D): -0.615 ----- 2.310 3.242 -3.541 0.140 RESID 155 (H): -2.235 ----- ----- 2.600 -0.062 -0.736 RESID 156 (H): 0.500 ----- ----- 2.235 0.926 -0.337 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 99 Average Difference: -0.263 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 91 Average Difference: 0.090 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 100 Average Difference: 0.049 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.653 ppm Count: 106 Average Difference: -0.222 +/- 1.646 ppm DATA CS_STAT_INFO CB RMS: 4.099 ppm Count: 99 Average Difference: -1.059 +/- 3.980 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 99 Average Difference: -0.063 +/- 0.544 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.849 1.055 RESID 48 (A): CB 19.222 19.222 17.921 1.301 RESID 49 (D): N 119.661 119.661 121.345 -1.684 RESID 49 (D): CA 54.277 54.277 53.985 0.292 RESID 49 (D): CB 41.062 41.062 41.513 -0.451 RESID 49 (D): H 8.462 8.462 7.782 0.680 RESID 51 (L): HA 4.052 4.052 3.930 0.122 RESID 51 (L): C 178.514 178.514 178.430 0.084 RESID 51 (L): CA 58.049 58.049 56.880 1.169 RESID 51 (L): CB 41.193 41.193 40.699 0.494 RESID 52 (N): N 113.819 113.819 120.194 -6.375 RESID 52 (N): HA 4.835 4.835 4.518 0.317 RESID 52 (N): C 175.964 175.964 176.555 -0.591 RESID 52 (N): CA 54.096 54.096 55.408 -1.312 RESID 52 (N): CB 38.883 38.883 38.704 0.179 RESID 52 (N): H 7.853 7.853 8.298 -0.445 RESID 53 (S): N 114.357 114.357 114.482 -0.125 RESID 53 (S): CA 59.908 59.908 59.679 0.229 RESID 53 (S): CB 64.395 64.395 63.581 0.814 RESID 53 (S): H 8.023 8.023 8.548 -0.525 RESID 54 (F): N 121.037 121.037 119.469 1.568 RESID 54 (F): C 175.522 175.522 175.786 -0.264 RESID 54 (F): CA 58.064 58.064 56.943 1.121 RESID 54 (F): CB 43.053 43.053 43.061 -0.008 RESID 54 (F): H 7.731 7.731 7.791 -0.060 RESID 55 (T): N 116.535 116.535 118.875 -2.340 RESID 55 (T): HA 4.654 4.654 4.694 -0.040 RESID 55 (T): C 173.301 173.301 173.188 0.113 RESID 55 (T): CA 61.420 61.420 61.257 0.163 RESID 55 (T): CB 71.388 71.388 71.005 0.383 RESID 55 (T): H 8.929 8.929 9.298 -0.369 RESID 56 (A): N 129.359 129.359 128.978 0.381 RESID 56 (A): HA 4.315 4.315 4.096 0.219 RESID 56 (A): C 178.305 178.305 177.332 0.973 RESID 56 (A): CA 52.871 52.871 52.071 0.800 RESID 56 (A): CB 19.324 19.324 19.246 0.078 RESID 56 (A): H 8.907 8.907 8.647 0.260 RESID 57 (G): N 106.331 106.331 109.759 -3.428 RESID 57 (G): CA 44.611 44.611 43.524 1.087 RESID 57 (G): H 7.978 7.978 8.216 -0.238 RESID 59 (P): HA 4.324 4.324 4.281 0.043 RESID 59 (P): C 177.466 177.466 177.774 -0.308 RESID 59 (P): CA 64.484 64.484 63.230 1.254 RESID 59 (P): CB 31.735 31.735 32.037 -0.302 RESID 60 (G): N 109.688 109.688 108.993 0.695 RESID 60 (G): C 173.555 173.555 173.228 0.327 RESID 60 (G): CA 45.541 45.541 45.066 0.475 RESID 60 (G): H 8.402 8.402 8.540 -0.138 RESID 61 (F): N 122.491 122.491 121.478 1.013 RESID 61 (F): C 175.146 175.146 174.825 0.321 RESID 61 (F): CA 58.282 58.282 56.842 1.440 RESID 61 (F): CB 38.699 38.699 40.453 -1.754 RESID 61 (F): H 7.957 7.957 7.328 0.629 RESID 62 (V): N 121.128 121.128 116.766 4.362 RESID 62 (V): HA 5.085 5.085 5.411 -0.326 RESID 62 (V): C 174.937 174.937 174.571 0.366 RESID 62 (V): CA 59.708 59.708 58.918 0.790 RESID 62 (V): CB 36.432 36.432 35.997 0.435 RESID 62 (V): H 7.994 7.994 8.990 -0.996 RESID 63 (L): N 124.386 124.386 122.581 1.805 RESID 63 (L): HA 3.316 3.316 4.517 -1.201 RESID 63 (L): C 175.278 175.278 176.416 -1.138 RESID 63 (L): CA 56.288 56.288 55.555 0.733 RESID 63 (L): CB 44.118 44.118 42.572 1.546 RESID 63 (L): H 7.572 7.572 8.489 -0.917 RESID 64 (D): N 126.746 126.746 129.152 -2.406 RESID 64 (D): C 177.801 177.801 176.486 1.315 RESID 64 (D): CA 51.721 51.721 54.418 -2.697 RESID 64 (D): CB 40.398 40.398 39.953 0.445 RESID 64 (D): H 8.552 8.552 8.513 0.039 RESID 65 (T): C 175.002 175.002 175.619 -0.617 RESID 65 (T): CB 67.919 67.919 68.513 -0.594 RESID 66 (Q): N 120.804 120.804 118.716 2.088 RESID 66 (Q): HA 3.877 3.877 4.222 -0.345 RESID 66 (Q): C 178.901 178.901 175.996 2.905 RESID 66 (Q): CA 59.416 59.416 57.824 1.592 RESID 66 (Q): CB 27.924 27.924 27.819 0.105 RESID 66 (Q): H 8.447 8.447 8.363 0.084 RESID 67 (A): N 121.267 121.267 121.272 -0.005 RESID 67 (A): HA 3.957 3.957 4.350 -0.393 RESID 67 (A): C 176.777 176.777 178.625 -1.848 RESID 67 (A): CA 54.324 54.324 53.595 0.729 RESID 67 (A): CB 18.620 18.620 19.528 -0.908 RESID 67 (A): H 7.791 7.791 7.466 0.325 RESID 68 (S): N 113.339 113.339 113.919 -0.580 RESID 68 (S): HA 4.061 4.061 4.166 -0.105 RESID 68 (S): C 175.875 175.875 176.350 -0.475 RESID 68 (S): CA 62.970 62.970 61.673 1.297 RESID 68 (S): CB 61.330 61.330 63.729 -2.399 RESID 68 (S): H 7.785 7.785 7.721 0.064 RESID 69 (V): N 125.140 125.140 117.168 7.972 RESID 69 (V): HA 4.076 4.076 4.183 -0.107 RESID 69 (V): C 176.384 176.384 176.507 -0.123 RESID 69 (V): CA 65.731 65.731 64.893 0.838 RESID 69 (V): CB 31.489 31.489 31.376 0.113 RESID 69 (V): H 8.572 8.572 8.058 0.514 RESID 70 (S): N 116.704 116.704 113.376 3.328 RESID 70 (S): HA 4.229 4.229 4.259 -0.030 RESID 70 (S): C 174.101 174.101 175.072 -0.971 RESID 70 (S): CA 61.627 61.627 59.717 1.910 RESID 70 (S): H 7.951 7.951 7.854 0.097 RESID 71 (N): N 117.576 117.576 117.202 0.374 RESID 71 (N): HA 4.802 4.802 4.704 0.098 RESID 71 (N): C 174.332 174.332 174.876 -0.544 RESID 71 (N): CA 52.439 52.439 52.821 -0.382 RESID 71 (N): CB 40.467 40.467 40.143 0.324 RESID 71 (N): H 7.131 7.131 7.468 -0.337 RESID 72 (G): N 103.925 103.925 105.414 -1.489 RESID 72 (G): C 174.710 174.710 173.377 1.333 RESID 72 (G): CA 44.549 44.549 44.474 0.075 RESID 72 (G): H 7.338 7.338 7.386 -0.048 RESID 73 (A): N 124.942 124.942 123.139 1.803 RESID 73 (A): HA 4.172 4.172 4.540 -0.368 RESID 73 (A): C 175.896 175.896 176.248 -0.352 RESID 73 (A): CA 52.673 52.673 51.750 0.923 RESID 73 (A): CB 20.056 20.056 20.118 -0.062 RESID 73 (A): H 8.032 8.032 7.681 0.351 RESID 74 (T): N 113.423 113.423 116.484 -3.061 RESID 74 (T): HA 4.678 4.678 4.551 0.127 RESID 74 (T): C 173.339 173.339 173.300 0.039 RESID 74 (T): CA 61.545 61.545 60.523 1.022 RESID 74 (T): CB 71.319 71.319 71.437 -0.118 RESID 74 (T): H 8.530 8.530 8.231 0.299 RESID 75 (F): N 128.180 128.180 130.175 -1.995 RESID 75 (F): HA 4.604 4.604 4.923 -0.319 RESID 75 (F): C 174.623 174.623 175.145 -0.522 RESID 75 (F): CA 57.616 57.616 55.720 1.896 RESID 75 (F): CB 38.675 38.675 37.558 1.117 RESID 75 (F): H 9.146 9.146 9.141 0.005 RESID 76 (L): N 127.849 127.849 124.971 2.878 RESID 76 (L): HA 4.351 4.351 4.515 -0.164 RESID 76 (L): C 176.339 176.339 176.814 -0.475 RESID 76 (L): CA 55.983 55.983 55.906 0.077 RESID 76 (L): CB 42.330 42.330 42.266 0.065 RESID 76 (L): H 8.635 8.635 8.113 0.522 RESID 77 (E): N 115.131 115.131 119.991 -4.860 RESID 77 (E): HA 4.408 4.408 4.609 -0.201 RESID 77 (E): C 174.734 174.734 174.598 0.136 RESID 77 (E): CA 56.353 56.353 55.546 0.807 RESID 77 (E): CB 33.207 33.207 33.077 0.130 RESID 77 (E): H 7.252 7.252 7.806 -0.554 RESID 78 (S): N 118.016 118.016 118.504 -0.488 RESID 78 (S): HA 5.561 5.561 5.364 0.197 RESID 78 (S): C 171.968 171.968 172.655 -0.687 RESID 78 (S): CA 54.061 54.061 55.489 -1.428 RESID 78 (S): CB 64.074 64.074 63.178 0.896 RESID 78 (S): H 9.033 9.033 8.644 0.389 RESID 79 (P): CA 62.600 62.600 62.711 -0.111 RESID 79 (P): CB 32.410 32.410 32.733 -0.323 RESID 80 (T): N 118.079 118.079 115.053 3.026 RESID 80 (T): HA 4.342 4.342 4.350 -0.008 RESID 80 (T): C 174.494 174.494 174.234 0.260 RESID 80 (T): CA 61.453 61.453 60.576 0.877 RESID 80 (T): CB 67.797 67.797 68.165 -0.368 RESID 80 (T): H 8.670 8.670 8.283 0.387 RESID 81 (V): N 117.395 117.395 117.923 -0.528 RESID 81 (V): HA 4.607 4.607 3.925 0.682 RESID 81 (V): C 175.518 175.518 175.360 0.158 RESID 81 (V): CA 59.114 59.114 61.969 -2.856 RESID 81 (V): CB 34.595 34.595 32.275 2.320 RESID 81 (V): H 7.448 7.448 7.450 -0.002 RESID 82 (R): N 117.852 117.852 119.756 -1.904 RESID 82 (R): HA 4.521 4.521 4.578 -0.057 RESID 82 (R): C 176.992 176.992 176.205 0.787 RESID 82 (R): CA 56.385 56.385 56.340 0.045 RESID 82 (R): CB 31.602 31.602 30.809 0.793 RESID 82 (R): H 8.710 8.710 8.689 0.021 RESID 83 (R): N 117.035 117.035 117.244 -0.209 RESID 83 (R): HA 5.322 5.322 4.601 0.721 RESID 83 (R): C 177.379 177.379 176.703 0.676 RESID 83 (R): CA 53.684 53.684 54.532 -0.848 RESID 83 (R): CB 33.041 33.041 33.304 -0.263 RESID 83 (R): H 7.292 7.292 7.704 -0.412 RESID 84 (G): N 114.911 114.911 110.395 4.516 RESID 84 (G): C 176.940 176.940 175.175 1.765 RESID 84 (G): CA 48.672 48.672 47.008 1.664 RESID 84 (G): H 9.255 9.255 9.031 0.224 RESID 85 (W): N 121.810 121.810 120.819 0.991 RESID 85 (W): HA 4.167 4.167 4.244 -0.077 RESID 85 (W): C 178.272 178.272 177.210 1.062 RESID 85 (W): CA 60.045 60.045 58.669 1.376 RESID 85 (W): CB 29.217 29.217 29.161 0.056 RESID 85 (W): H 9.963 9.963 7.750 2.213 RESID 86 (D): N 116.400 116.400 120.169 -3.769 RESID 86 (D): HA 4.393 4.393 4.454 -0.061 RESID 86 (D): C 178.803 178.803 178.110 0.693 RESID 86 (D): CA 57.054 57.054 56.924 0.130 RESID 86 (D): CB 40.733 40.733 40.248 0.485 RESID 86 (D): H 6.934 6.934 7.634 -0.700 RESID 87 (C): N 122.454 122.454 119.459 2.995 RESID 87 (C): HA 4.250 4.250 4.220 0.030 RESID 87 (C): C 174.956 174.956 176.562 -1.606 RESID 87 (C): CA 57.147 57.147 60.974 -3.827 RESID 87 (C): CB 37.485 37.485 26.181 11.304 RESID 87 (C): H 7.603 7.603 7.446 0.157 RESID 88 (V): N 119.192 119.192 120.355 -1.163 RESID 88 (V): HA 2.458 2.458 3.216 -0.758 RESID 88 (V): C 177.413 177.413 177.969 -0.556 RESID 88 (V): CA 66.976 66.976 65.642 1.334 RESID 88 (V): CB 30.242 30.242 30.580 -0.338 RESID 88 (V): H 7.192 7.192 7.438 -0.246 RESID 89 (R): N 118.185 118.185 118.721 -0.536 RESID 89 (R): HA 3.680 3.680 3.985 -0.305 RESID 89 (R): C 178.677 178.677 177.781 0.896 RESID 89 (R): CA 59.955 59.955 59.041 0.914 RESID 89 (R): CB 29.791 29.791 29.360 0.431 RESID 89 (R): H 7.971 7.971 8.169 -0.198 RESID 90 (A): N 120.815 120.815 122.030 -1.215 RESID 90 (A): HA 4.075 4.075 4.153 -0.078 RESID 90 (A): C 177.416 177.416 179.346 -1.930 RESID 90 (A): CA 54.254 54.254 54.508 -0.254 RESID 90 (A): CB 17.436 17.436 18.375 -0.939 RESID 90 (A): H 7.453 7.453 7.383 0.070 RESID 91 (C): N 120.380 120.380 116.178 4.202 RESID 91 (C): HA 4.371 4.371 4.264 0.107 RESID 91 (C): C 176.654 176.654 175.817 0.837 RESID 91 (C): CA 57.695 57.695 61.505 -3.810 RESID 91 (C): CB 37.704 37.704 25.104 12.600 RESID 91 (C): H 7.944 7.944 7.577 0.367 RESID 92 (C): N 116.270 116.270 117.496 -1.226 RESID 92 (C): HA 4.404 4.404 4.503 -0.099 RESID 92 (C): C 175.628 175.628 176.381 -0.753 RESID 92 (C): CA 58.706 58.706 60.378 -1.672 RESID 92 (C): CB 42.149 42.149 26.816 15.333 RESID 92 (C): H 8.315 8.315 7.713 0.602 RESID 93 (T): N 107.283 107.283 111.544 -4.261 RESID 93 (T): HA 4.481 4.481 4.359 0.122 RESID 93 (T): C 173.606 173.606 175.361 -1.755 RESID 93 (T): CA 61.402 61.402 62.834 -1.431 RESID 93 (T): CB 69.046 69.046 70.172 -1.126 RESID 93 (T): H 7.445 7.445 7.726 -0.281 RESID 94 (T): N 121.432 121.432 121.000 0.432 RESID 94 (T): HA 4.398 4.398 4.436 -0.038 RESID 94 (T): C 173.493 173.493 174.864 -1.371 RESID 94 (T): CA 62.726 62.726 63.142 -0.416 RESID 94 (T): CB 69.704 69.704 69.405 0.299 RESID 94 (T): H 7.553 7.553 7.970 -0.417 RESID 95 (Q): N 129.410 129.410 128.289 1.121 RESID 95 (Q): HA 3.944 3.944 4.045 -0.101 RESID 95 (Q): C 176.293 176.293 176.362 -0.069 RESID 95 (Q): CA 58.040 58.040 58.672 -0.632 RESID 95 (Q): CB 28.256 28.256 28.875 -0.619 RESID 95 (Q): H 8.812 8.812 9.078 -0.266 RESID 96 (N): N 115.015 115.015 114.767 0.248 RESID 96 (N): HA 4.199 4.199 4.861 -0.662 RESID 96 (N): C 172.260 172.260 173.676 -1.416 RESID 96 (N): CA 55.567 55.567 52.973 2.594 RESID 96 (N): CB 36.837 36.837 38.916 -2.079 RESID 96 (N): H 8.791 8.791 8.186 0.605 RESID 97 (C): N 115.830 115.830 120.597 -4.767 RESID 97 (C): HA 4.101 4.101 4.441 -0.340 RESID 97 (C): C 175.025 175.025 174.264 0.761 RESID 97 (C): CA 58.148 58.148 59.962 -1.815 RESID 97 (C): CB 43.234 43.234 26.553 16.680 RESID 97 (C): H 7.651 7.651 7.623 0.028 RESID 98 (N): N 125.148 125.148 125.623 -0.475 RESID 98 (N): HA 5.133 5.133 4.964 0.169 RESID 98 (N): C 171.892 171.892 174.306 -2.414 RESID 98 (N): CA 53.194 53.194 53.464 -0.270 RESID 98 (N): CB 39.948 39.948 41.377 -1.429 RESID 98 (N): H 8.736 8.736 8.346 0.390 RESID 99 (L): N 120.898 120.898 120.059 0.839 RESID 99 (L): C 173.084 173.084 173.917 -0.833 RESID 99 (L): CA 56.120 56.120 53.597 2.523 RESID 99 (L): CB 44.328 44.328 46.113 -1.785 RESID 99 (L): H 8.200 8.200 8.017 0.183 RESID 100 (A): N 128.085 128.085 128.549 -0.464 RESID 100 (A): C 174.938 174.938 175.292 -0.354 RESID 100 (A): CA 49.747 49.747 50.378 -0.631 RESID 100 (A): CB 20.714 20.714 20.877 -0.162 RESID 100 (A): H 9.156 9.156 9.287 -0.131 RESID 101 (L): N 128.723 128.723 128.269 0.454 RESID 101 (L): HA 5.142 5.142 5.373 -0.231 RESID 101 (L): C 174.379 174.379 175.154 -0.775 RESID 101 (L): CA 53.853 53.853 54.135 -0.282 RESID 101 (L): CB 45.307 45.307 45.274 0.033 RESID 101 (L): H 9.578 9.578 9.154 0.424 RESID 102 (V): N 119.417 119.417 120.165 -0.748 RESID 102 (V): HA 5.528 5.528 5.190 0.338 RESID 102 (V): C 173.660 173.660 173.901 -0.241 RESID 102 (V): CA 58.620 58.620 59.069 -0.449 RESID 102 (V): CB 34.273 34.273 36.075 -1.802 RESID 102 (V): H 9.297 9.297 9.367 -0.070 RESID 103 (E): N 124.427 124.427 123.703 0.724 RESID 103 (E): HA 3.865 3.865 4.206 -0.341 RESID 103 (E): C 176.319 176.319 175.243 1.076 RESID 103 (E): CA 54.101 54.101 54.381 -0.280 RESID 103 (E): CB 32.201 32.201 31.941 0.261 RESID 103 (E): H 7.749 7.749 8.207 -0.458 RESID 104 (L): N 127.294 127.294 125.624 1.670 RESID 104 (L): HA 4.320 4.320 4.445 -0.125 RESID 104 (L): C 176.593 176.593 177.522 -0.929 RESID 104 (L): CA 56.084 56.084 52.767 3.317 RESID 104 (L): CB 42.391 42.391 42.856 -0.466 RESID 104 (L): H 8.323 8.323 8.251 0.072 RESID 105 (Q): N 121.361 121.361 118.341 3.020 RESID 105 (Q): C 172.868 172.868 174.725 -1.857 RESID 105 (Q): CA 53.406 53.406 56.403 -2.997 RESID 105 (Q): CB 29.729 29.729 27.951 1.778 RESID 105 (Q): H 8.095 8.095 8.166 -0.071 RESID 106 (P): HA 4.409 4.409 4.484 -0.075 RESID 106 (P): C 177.770 177.770 176.766 1.004 RESID 106 (P): CA 64.485 64.485 64.562 -0.077 RESID 106 (P): CB 31.768 31.768 32.121 -0.353 RESID 107 (D): N 116.484 116.484 116.004 0.480 RESID 107 (D): HA 4.440 4.440 4.558 -0.118 RESID 107 (D): C 176.749 176.749 175.963 0.786 RESID 107 (D): CA 55.455 55.455 55.391 0.064 RESID 107 (D): CB 39.888 39.888 41.068 -1.180 RESID 107 (D): H 8.638 8.638 8.466 0.172 RESID 108 (R): N 117.895 117.895 120.326 -2.431 RESID 108 (R): HA 4.490 4.490 4.555 -0.065 RESID 108 (R): C 176.111 176.111 176.663 -0.552 RESID 108 (R): CA 55.265 55.265 54.944 0.321 RESID 108 (R): CB 31.076 31.076 30.807 0.269 RESID 108 (R): H 7.905 7.905 8.244 -0.339 RESID 109 (G): N 108.307 108.307 109.080 -0.773 RESID 109 (G): C 173.949 173.949 174.753 -0.804 RESID 109 (G): CA 44.551 44.551 46.387 -1.836 RESID 109 (G): H 7.753 7.753 8.369 -0.616 RESID 110 (E): N 120.035 120.035 122.912 -2.877 RESID 110 (E): HA 4.091 4.091 4.590 -0.499 RESID 110 (E): C 177.045 177.045 177.031 0.014 RESID 110 (E): CA 58.282 58.282 56.101 2.181 RESID 110 (E): CB 29.673 29.673 31.357 -1.684 RESID 110 (E): H 8.509 8.509 8.004 0.505 RESID 111 (D): N 121.160 121.160 121.827 -0.667 RESID 111 (D): HA 4.570 4.570 4.521 0.049 RESID 111 (D): C 175.089 175.089 175.531 -0.442 RESID 111 (D): CA 54.591 54.591 56.494 -1.903 RESID 111 (D): CB 42.432 42.432 41.494 0.938 RESID 111 (D): H 8.916 8.916 8.250 0.666 RESID 112 (A): N 122.130 122.130 118.572 3.558 RESID 112 (A): C 178.120 178.120 175.558 2.562 RESID 112 (A): CA 53.259 53.259 50.327 2.932 RESID 112 (A): CB 19.770 19.770 22.166 -2.396 RESID 112 (A): H 7.361 7.361 7.354 0.007 RESID 113 (I): N 113.780 113.780 113.713 0.067 RESID 113 (I): HA 4.886 4.886 4.775 0.111 RESID 113 (I): C 174.258 174.258 174.767 -0.509 RESID 113 (I): CA 59.512 59.512 59.230 0.282 RESID 113 (I): CB 41.848 41.848 41.733 0.115 RESID 113 (I): H 7.667 7.667 8.508 -0.841 RESID 114 (A): N 122.673 122.673 125.720 -3.047 RESID 114 (A): C 176.984 176.984 176.756 0.228 RESID 114 (A): CA 51.564 51.564 53.124 -1.560 RESID 114 (A): CB 20.582 20.582 19.553 1.029 RESID 114 (A): H 8.904 8.904 8.777 0.127 RESID 115 (A): N 116.486 116.486 116.582 -0.096 RESID 115 (A): HA 4.355 4.355 4.454 -0.099 RESID 115 (A): C 174.138 174.138 174.197 -0.059 RESID 115 (A): CA 52.320 52.320 50.756 1.564 RESID 115 (A): CB 22.983 22.983 21.484 1.499 RESID 115 (A): H 7.182 7.182 7.221 -0.039 RESID 116 (C): N 120.099 120.099 119.361 0.738 RESID 116 (C): HA 5.331 5.331 5.214 0.117 RESID 116 (C): C 176.609 176.609 172.420 4.189 RESID 116 (C): CA 53.949 53.949 56.250 -2.301 RESID 116 (C): CB 40.384 40.384 29.026 11.358 RESID 116 (C): H 8.298 8.298 7.777 0.521 RESID 117 (F): N 126.406 126.406 124.602 1.804 RESID 117 (F): HA 5.199 5.199 5.207 -0.009 RESID 117 (F): C 173.385 173.385 173.862 -0.477 RESID 117 (F): CA 56.254 56.254 56.101 0.153 RESID 117 (F): CB 41.681 41.681 42.383 -0.702 RESID 117 (F): H 9.712 9.712 9.055 0.657 RESID 118 (L): N 122.119 122.119 122.787 -0.668 RESID 118 (L): HA 5.166 5.166 5.531 -0.365 RESID 118 (L): C 175.097 175.097 176.219 -1.122 RESID 118 (L): CA 53.904 53.904 54.263 -0.359 RESID 118 (L): CB 42.298 42.298 44.520 -2.222 RESID 118 (L): H 8.719 8.719 9.582 -0.863 RESID 119 (I): N 125.324 125.324 122.423 2.901 RESID 119 (I): HA 4.877 4.877 4.832 0.045 RESID 119 (I): C 173.825 173.825 175.393 -1.568 RESID 119 (I): CA 59.107 59.107 59.795 -0.688 RESID 119 (I): CB 41.510 41.510 41.719 -0.209 RESID 119 (I): H 8.986 8.986 9.015 -0.029 RESID 120 (N): N 121.534 121.534 124.903 -3.369 RESID 120 (N): HA 5.390 5.390 4.771 0.619 RESID 120 (N): C 176.098 176.098 175.722 0.376 RESID 120 (N): CA 51.457 51.457 55.423 -3.966 RESID 120 (N): CB 39.918 39.918 39.043 0.875 RESID 120 (N): H 8.694 8.694 9.052 -0.358 RESID 121 (C): N 122.779 122.779 115.413 7.366 RESID 121 (C): HA 4.483 4.483 4.080 0.403 RESID 121 (C): C 173.195 173.195 173.031 0.164 RESID 121 (C): CA 55.764 55.764 59.679 -3.915 RESID 121 (C): CB 41.707 41.707 25.820 15.887 RESID 121 (C): H 10.668 10.668 8.398 2.270 RESID 122 (L): N 121.063 121.063 116.082 4.981 RESID 122 (L): HA 5.365 5.365 5.599 -0.234 RESID 122 (L): C 176.743 176.743 175.474 1.269 RESID 122 (L): CA 53.664 53.664 52.882 0.782 RESID 122 (L): CB 44.234 44.234 45.605 -1.371 RESID 122 (L): H 8.256 8.256 7.350 0.906 RESID 123 (Y): N 123.081 123.081 123.015 0.066 RESID 123 (Y): HA 4.043 4.043 4.741 -0.698 RESID 123 (Y): C 173.633 173.633 174.702 -1.069 RESID 123 (Y): CA 57.888 57.888 58.166 -0.278 RESID 123 (Y): CB 41.081 41.081 41.541 -0.460 RESID 123 (Y): H 8.990 8.990 8.952 0.038 RESID 124 (E): N 128.742 128.742 125.484 3.258 RESID 124 (E): HA 3.550 3.550 3.683 -0.133 RESID 124 (E): C 174.835 174.835 175.375 -0.540 RESID 124 (E): CA 57.632 57.632 57.435 0.197 RESID 124 (E): CB 26.895 26.895 27.427 -0.532 RESID 124 (E): H 9.135 9.135 8.573 0.562 RESID 125 (Q): N 108.066 108.066 111.018 -2.952 RESID 125 (Q): HA 3.721 3.721 3.998 -0.277 RESID 125 (Q): C 174.627 174.627 174.762 -0.135 RESID 125 (Q): CA 58.039 58.039 57.045 0.994 RESID 125 (Q): CB 27.328 27.328 27.368 -0.040 RESID 125 (Q): H 8.390 8.390 8.441 -0.051 RESID 126 (N): N 118.528 118.528 117.800 0.728 RESID 126 (N): C 173.713 173.713 174.782 -1.069 RESID 126 (N): CA 52.189 52.189 52.268 -0.079 RESID 126 (N): CB 40.801 40.801 39.980 0.821 RESID 126 (N): H 8.092 8.092 7.960 0.132 RESID 127 (F): N 124.680 124.680 121.913 2.767 RESID 127 (F): HA 5.037 5.037 4.809 0.228 RESID 127 (F): C 177.125 177.125 176.453 0.672 RESID 127 (F): CA 58.413 58.413 58.113 0.300 RESID 127 (F): CB 39.244 39.244 38.538 0.706 RESID 127 (F): H 9.026 9.026 8.880 0.146 RESID 128 (V): N 119.455 119.455 120.640 -1.185 RESID 128 (V): C 175.886 175.886 175.409 0.477 RESID 128 (V): CA 60.919 60.919 61.213 -0.294 RESID 128 (V): CB 33.194 33.194 31.825 1.369 RESID 128 (V): H 8.364 8.364 7.693 0.671 RESID 129 (C): N 116.130 116.130 120.112 -3.982 RESID 129 (C): HA 3.477 3.477 3.884 -0.407 RESID 129 (C): C 170.569 170.569 174.692 -4.123 RESID 129 (C): CA 56.150 56.150 60.369 -4.219 RESID 129 (C): CB 44.617 44.617 26.735 17.882 RESID 129 (C): H 5.390 5.390 7.395 -2.005 RESID 130 (K): N 120.071 120.071 121.664 -1.593 RESID 130 (K): HA 4.561 4.561 4.508 0.053 RESID 130 (K): C 176.853 176.853 174.468 2.385 RESID 130 (K): CA 53.887 53.887 53.747 0.140 RESID 130 (K): CB 35.642 35.642 34.489 1.153 RESID 130 (K): H 8.066 8.066 8.564 -0.498 RESID 131 (F): N 118.415 118.415 119.806 -1.391 RESID 131 (F): HA 4.607 4.607 5.478 -0.871 RESID 131 (F): C 174.013 174.013 175.112 -1.099 RESID 131 (F): CA 57.711 57.711 56.507 1.204 RESID 131 (F): CB 44.080 44.080 43.600 0.480 RESID 131 (F): H 8.714 8.714 8.355 0.359 RESID 132 (A): N 124.209 124.209 123.224 0.985 RESID 132 (A): HA 4.617 4.617 5.044 -0.427 RESID 132 (A): C 174.352 174.352 174.324 0.028 RESID 132 (A): CA 51.441 51.441 49.511 1.930 RESID 132 (A): CB 20.464 20.464 20.951 -0.486 RESID 132 (A): H 9.295 9.295 9.013 0.282 RESID 133 (P): HA 4.883 4.883 5.248 -0.365 RESID 133 (P): C 173.923 173.923 176.373 -2.450 RESID 133 (P): CA 63.071 63.071 62.597 0.474 RESID 133 (P): CB 31.603 31.603 32.327 -0.724 RESID 134 (R): N 126.071 126.071 122.230 3.841 RESID 134 (R): HA 4.255 4.255 4.669 -0.414 RESID 134 (R): C 177.065 177.065 177.071 -0.006 RESID 134 (R): CA 57.164 57.164 55.457 1.707 RESID 134 (R): CB 32.183 32.183 33.590 -1.407 RESID 134 (R): H 8.672 8.672 8.625 0.047 RESID 135 (E): N 125.683 125.683 122.980 2.703 RESID 135 (E): HA 4.353 4.353 4.360 -0.007 RESID 135 (E): C 178.081 178.081 177.125 0.956 RESID 135 (E): CA 57.651 57.651 57.285 0.367 RESID 135 (E): CB 29.996 29.996 30.113 -0.117 RESID 135 (E): H 8.603 8.603 9.023 -0.420 RESID 136 (G): N 110.031 110.031 106.446 3.585 RESID 136 (G): C 173.079 173.079 172.367 0.712 RESID 136 (G): CA 45.778 45.778 44.992 0.786 RESID 136 (G): H 9.036 9.036 8.265 0.771 RESID 137 (F): HA 5.675 5.675 5.576 0.099 RESID 137 (F): C 174.936 174.936 174.007 0.929 RESID 137 (F): CA 56.084 56.084 56.221 -0.137 RESID 137 (F): CB 44.696 44.696 43.176 1.520 RESID 138 (I): N 117.417 117.417 114.772 2.645 RESID 138 (I): HA 4.507 4.507 4.674 -0.167 RESID 138 (I): C 173.858 173.858 173.368 0.490 RESID 138 (I): CA 60.620 60.620 59.645 0.975 RESID 138 (I): CB 42.597 42.597 41.318 1.279 RESID 138 (I): H 8.777 8.777 8.825 -0.048 RESID 139 (N): N 117.201 117.201 116.626 0.575 RESID 139 (N): HA 6.059 6.059 5.516 0.543 RESID 139 (N): C 173.721 173.721 173.921 -0.200 RESID 139 (N): CA 50.230 50.230 51.704 -1.474 RESID 139 (N): CB 43.861 43.861 42.512 1.349 RESID 139 (N): H 8.872 8.872 8.367 0.505 RESID 140 (Y): N 123.991 123.991 118.952 5.039 RESID 140 (Y): HA 5.178 5.178 4.845 0.333 RESID 140 (Y): C 174.791 174.791 175.088 -0.297 RESID 140 (Y): CA 57.072 57.072 57.947 -0.875 RESID 140 (Y): CB 41.670 41.670 40.162 1.508 RESID 140 (Y): H 9.526 9.526 9.116 0.410 RESID 141 (L): N 122.779 122.779 120.477 2.302 RESID 141 (L): C 175.404 175.404 177.312 -1.908 RESID 141 (L): CA 55.103 55.103 53.015 2.088 RESID 141 (L): CB 45.161 45.161 46.333 -1.172 RESID 141 (L): H 9.010 9.010 9.105 -0.095 RESID 142 (T): N 113.189 113.189 111.694 1.495 RESID 142 (T): HA 4.061 4.061 4.594 -0.533 RESID 142 (T): C 175.940 175.940 176.357 -0.417 RESID 142 (T): CA 61.389 61.389 60.448 0.941 RESID 142 (T): CB 69.779 69.779 70.584 -0.805 RESID 142 (T): H 7.737 7.737 8.110 -0.373 RESID 143 (R): N 120.975 120.975 119.976 0.999 RESID 143 (R): HA 3.938 3.938 3.966 -0.028 RESID 143 (R): C 178.690 178.690 178.096 0.594 RESID 143 (R): CA 59.748 59.748 59.009 0.739 RESID 143 (R): CB 30.145 30.145 29.646 0.499 RESID 143 (R): H 8.149 8.149 8.493 -0.344 RESID 144 (E): N 116.997 116.997 117.274 -0.277 RESID 144 (E): HA 4.109 4.109 4.183 -0.074 RESID 144 (E): C 178.442 178.442 177.942 0.500 RESID 144 (E): CA 59.863 59.863 58.962 0.900 RESID 144 (E): CB 29.582 29.582 29.575 0.007 RESID 144 (E): H 8.622 8.622 7.740 0.882 RESID 145 (V): N 111.213 111.213 114.591 -3.378 RESID 145 (V): HA 4.411 4.411 4.145 0.266 RESID 145 (V): C 176.965 176.965 177.021 -0.056 RESID 145 (V): CA 62.594 62.594 62.886 -0.292 RESID 145 (V): CB 32.082 32.082 31.782 0.300 RESID 145 (V): H 7.227 7.227 7.454 -0.227 RESID 146 (Y): N 123.512 123.512 122.539 0.973 RESID 146 (Y): HA 3.880 3.880 4.052 -0.172 RESID 146 (Y): C 176.377 176.377 176.643 -0.266 RESID 146 (Y): CA 62.537 62.537 62.600 -0.063 RESID 146 (Y): CB 38.339 38.339 38.928 -0.589 RESID 146 (Y): H 8.492 8.492 8.755 -0.263 RESID 147 (R): N 116.680 116.680 117.098 -0.418 RESID 147 (R): HA 3.814 3.814 3.917 -0.103 RESID 147 (R): C 178.858 178.858 177.456 1.402 RESID 147 (R): CA 59.696 59.696 58.911 0.785 RESID 147 (R): CB 29.665 29.665 29.342 0.323 RESID 147 (R): H 8.053 8.053 8.572 -0.519 RESID 148 (S): N 115.306 115.306 114.934 0.372 RESID 148 (S): HA 3.998 3.998 4.490 -0.492 RESID 148 (S): C 175.786 175.786 175.930 -0.144 RESID 148 (S): CA 62.006 62.006 59.847 2.159 RESID 148 (S): H 7.139 7.139 7.427 -0.288 RESID 149 (Y): N 123.207 123.207 123.604 -0.397 RESID 149 (Y): C 175.831 175.831 177.253 -1.422 RESID 149 (Y): CA 60.600 60.600 61.473 -0.873 RESID 149 (Y): CB 38.781 38.781 38.295 0.486 RESID 149 (Y): H 7.253 7.253 7.983 -0.730 RESID 150 (R): N 118.708 118.708 116.239 2.469 RESID 150 (R): HA 3.346 3.346 3.936 -0.590 RESID 150 (R): C 177.644 177.644 177.192 0.452 RESID 150 (R): CA 57.323 57.323 56.479 0.844 RESID 150 (R): CB 28.854 28.854 29.206 -0.352 RESID 150 (R): H 8.441 8.441 7.569 0.872 RESID 151 (Q): N 116.551 116.551 117.158 -0.607 RESID 151 (Q): HA 3.957 3.957 4.267 -0.310 RESID 151 (Q): C 177.987 177.987 176.628 1.359 RESID 151 (Q): CA 58.341 58.341 57.057 1.284 RESID 151 (Q): CB 28.464 28.464 28.821 -0.357 RESID 151 (Q): H 7.332 7.332 7.344 -0.012 RESID 152 (L): N 118.877 118.877 114.917 3.960 RESID 152 (L): HA 4.179 4.179 4.602 -0.423 RESID 152 (L): C 179.070 179.070 176.918 2.152 RESID 152 (L): CA 57.082 57.082 55.451 1.631 RESID 152 (L): CB 41.688 41.688 42.538 -0.849 RESID 152 (L): H 7.106 7.106 7.289 -0.183 RESID 153 (V): N 119.076 119.076 113.689 5.387 RESID 153 (V): HA 2.860 2.860 3.863 -1.003 RESID 153 (V): C 177.421 177.421 175.814 1.607 RESID 153 (V): CA 64.583 64.583 61.239 3.344 RESID 153 (V): CB 31.518 31.518 33.075 -1.557 RESID 153 (V): H 7.427 7.427 7.271 0.156 RESID 154 (D): N 119.888 119.888 121.311 -1.423 RESID 154 (D): C 177.422 177.422 175.804 1.618 RESID 154 (D): CA 56.071 56.071 53.558 2.513 RESID 154 (D): CB 40.349 40.349 41.555 -1.206 RESID 154 (D): H 7.930 7.930 7.635 0.295 RESID 155 (H): N 117.821 117.821 116.757 1.064 RESID 155 (H): CA 57.756 57.756 55.287 2.469 RESID 155 (H): CB 30.180 30.180 31.097 -0.917 RESID 155 (H): H 7.680 7.680 8.291 -0.611 RESID 156 (H): N 119.180 119.180 121.001 -1.821 RESID 156 (H): CA 57.931 57.931 54.781 3.151 RESID 156 (H): CB 30.300 30.300 31.057 -0.757 RESID 156 (H): H 7.868 7.868 8.185 -0.317 N HA C CA CB H RESID 49 (D): -1.684 ----- ----- 0.292 -0.451 0.680 RESID 51 (L): ----- 0.122 0.084 1.169 0.494 ----- RESID 52 (N): -6.375 0.317 -0.591 -1.312 0.179 -0.445 RESID 53 (S): -0.125 ----- ----- 0.229 0.814 -0.525 RESID 54 (F): 1.568 ----- -0.264 1.121 -0.008 -0.060 RESID 55 (T): -2.340 -0.040 0.113 0.163 0.383 -0.369 RESID 56 (A): 0.381 0.219 0.973 0.800 0.078 0.260 RESID 57 (G): -3.428 ----- ----- 1.087 ----- -0.238 RESID 59 (P): ----- 0.043 -0.308 1.254 -0.302 ----- RESID 60 (G): 0.695 ----- 0.327 0.475 ----- -0.138 RESID 61 (F): 1.013 ----- 0.321 1.440 -1.754 0.629 RESID 62 (V): 4.362 -0.326 0.366 0.790 0.435 -0.996 RESID 63 (L): 1.805 -1.201 -1.138 0.733 1.546 -0.917 RESID 64 (D): -2.406 ----- 1.315 -2.697 0.445 0.039 RESID 65 (T): ----- ----- -0.617 ----- -0.594 ----- RESID 66 (Q): 2.088 -0.345 2.905 1.592 0.105 0.084 RESID 67 (A): -0.005 -0.393 -1.848 0.729 -0.908 0.325 RESID 68 (S): -0.580 -0.105 -0.475 1.297 -2.399 0.064 RESID 69 (V): 7.972 -0.107 -0.123 0.838 0.113 0.514 RESID 70 (S): 3.328 -0.030 -0.971 1.910 ----- 0.097 RESID 71 (N): 0.374 0.098 -0.544 -0.382 0.324 -0.337 RESID 72 (G): -1.489 ----- 1.333 0.075 ----- -0.048 RESID 73 (A): 1.803 -0.368 -0.352 0.923 -0.062 0.351 RESID 74 (T): -3.061 0.127 0.039 1.022 -0.118 0.299 RESID 75 (F): -1.995 -0.319 -0.522 1.896 1.117 0.005 RESID 76 (L): 2.878 -0.164 -0.475 0.077 0.065 0.522 RESID 77 (E): -4.860 -0.201 0.136 0.807 0.130 -0.554 RESID 78 (S): -0.488 0.197 -0.687 -1.428 0.896 0.389 RESID 79 (P): ----- ----- ----- -0.111 -0.323 ----- RESID 80 (T): 3.026 -0.008 0.260 0.877 -0.368 0.387 RESID 81 (V): -0.528 0.682 0.158 -2.856 2.320 -0.002 RESID 82 (R): -1.904 -0.057 0.787 0.045 0.793 0.021 RESID 83 (R): -0.209 0.721 0.676 -0.848 -0.263 -0.412 RESID 84 (G): 4.516 ----- 1.765 1.664 ----- 0.224 RESID 85 (W): 0.991 -0.077 1.062 1.376 0.056 2.213 RESID 86 (D): -3.769 -0.061 0.693 0.130 0.485 -0.700 RESID 87 (C): 2.995 0.030 -1.606 -3.827 11.304 0.157 RESID 88 (V): -1.163 -0.758 -0.556 1.334 -0.338 -0.246 RESID 89 (R): -0.536 -0.305 0.896 0.914 0.431 -0.198 RESID 90 (A): -1.215 -0.078 -1.930 -0.254 -0.939 0.070 RESID 91 (C): 4.202 0.107 0.837 -3.810 12.600 0.367 RESID 92 (C): -1.226 -0.099 -0.753 -1.672 15.333 0.602 RESID 93 (T): -4.261 0.122 -1.755 -1.431 -1.126 -0.281 RESID 94 (T): 0.432 -0.038 -1.371 -0.416 0.299 -0.417 RESID 95 (Q): 1.121 -0.101 -0.069 -0.632 -0.619 -0.266 RESID 96 (N): 0.248 -0.662 -1.416 2.594 -2.079 0.605 RESID 97 (C): -4.767 -0.340 0.761 -1.815 16.680 0.028 RESID 98 (N): -0.475 0.169 -2.414 -0.270 -1.429 0.390 RESID 99 (L): 0.839 ----- -0.833 2.523 -1.785 0.183 RESID 100 (A): -0.464 ----- -0.354 -0.631 -0.162 -0.131 RESID 101 (L): 0.454 -0.231 -0.775 -0.282 0.033 0.424 RESID 102 (V): -0.748 0.338 -0.241 -0.449 -1.802 -0.070 RESID 103 (E): 0.724 -0.341 1.076 -0.280 0.261 -0.458 RESID 104 (L): 1.670 -0.125 -0.929 3.317 -0.466 0.072 RESID 105 (Q): 3.020 ----- -1.857 -2.997 1.778 -0.071 RESID 106 (P): ----- -0.075 1.004 -0.077 -0.353 ----- RESID 107 (D): 0.480 -0.118 0.786 0.064 -1.180 0.172 RESID 108 (R): -2.431 -0.065 -0.552 0.321 0.269 -0.339 RESID 109 (G): -0.773 ----- -0.804 -1.836 ----- -0.616 RESID 110 (E): -2.877 -0.499 0.014 2.181 -1.684 0.505 RESID 111 (D): -0.667 0.049 -0.442 -1.903 0.938 0.666 RESID 112 (A): 3.558 ----- 2.562 2.932 -2.396 0.007 RESID 113 (I): 0.067 0.111 -0.509 0.282 0.115 -0.841 RESID 114 (A): -3.047 ----- 0.228 -1.560 1.029 0.127 RESID 115 (A): -0.096 -0.099 -0.059 1.564 1.499 -0.039 RESID 116 (C): 0.738 0.117 4.189 -2.301 11.358 0.521 RESID 117 (F): 1.804 -0.009 -0.477 0.153 -0.702 0.657 RESID 118 (L): -0.668 -0.365 -1.122 -0.359 -2.222 -0.863 RESID 119 (I): 2.901 0.045 -1.568 -0.688 -0.209 -0.029 RESID 120 (N): -3.369 0.619 0.376 -3.966 0.875 -0.358 RESID 121 (C): 7.366 0.403 0.164 -3.915 15.887 2.270 RESID 122 (L): 4.981 -0.234 1.269 0.782 -1.371 0.906 RESID 123 (Y): 0.066 -0.698 -1.069 -0.278 -0.460 0.038 RESID 124 (E): 3.258 -0.133 -0.540 0.197 -0.532 0.562 RESID 125 (Q): -2.952 -0.277 -0.135 0.994 -0.040 -0.051 RESID 126 (N): 0.728 ----- -1.069 -0.079 0.821 0.132 RESID 127 (F): 2.767 0.228 0.672 0.300 0.706 0.146 RESID 128 (V): -1.185 ----- 0.477 -0.294 1.369 0.671 RESID 129 (C): -3.982 -0.407 -4.123 -4.219 17.882 -2.005 RESID 130 (K): -1.593 0.053 2.385 0.140 1.153 -0.498 RESID 131 (F): -1.391 -0.871 -1.099 1.204 0.480 0.359 RESID 132 (A): 0.985 -0.427 0.028 1.930 -0.486 0.282 RESID 133 (P): ----- -0.365 -2.450 0.474 -0.724 ----- RESID 134 (R): 3.841 -0.414 -0.006 1.707 -1.407 0.047 RESID 135 (E): 2.703 -0.007 0.956 0.367 -0.117 -0.420 RESID 136 (G): 3.585 ----- 0.712 0.786 ----- 0.771 RESID 137 (F): ----- 0.099 0.929 -0.137 1.520 ----- RESID 138 (I): 2.645 -0.167 0.490 0.975 1.279 -0.048 RESID 139 (N): 0.575 0.543 -0.200 -1.474 1.349 0.505 RESID 140 (Y): 5.039 0.333 -0.297 -0.875 1.508 0.410 RESID 141 (L): 2.302 ----- -1.908 2.088 -1.172 -0.095 RESID 142 (T): 1.495 -0.533 -0.417 0.941 -0.805 -0.373 RESID 143 (R): 0.999 -0.028 0.594 0.739 0.499 -0.344 RESID 144 (E): -0.277 -0.074 0.500 0.900 0.007 0.882 RESID 145 (V): -3.378 0.266 -0.056 -0.292 0.300 -0.227 RESID 146 (Y): 0.973 -0.172 -0.266 -0.063 -0.589 -0.263 RESID 147 (R): -0.418 -0.103 1.402 0.785 0.323 -0.519 RESID 148 (S): 0.372 -0.492 -0.144 2.159 ----- -0.288 RESID 149 (Y): -0.397 ----- -1.422 -0.873 0.486 -0.730 RESID 150 (R): 2.469 -0.590 0.452 0.844 -0.352 0.872 RESID 151 (Q): -0.607 -0.310 1.359 1.284 -0.357 -0.012 RESID 152 (L): 3.960 -0.423 2.152 1.631 -0.849 -0.183 RESID 153 (V): 5.387 -1.003 1.607 3.344 -1.557 0.156 RESID 154 (D): -1.423 ----- 1.618 2.513 -1.206 0.295 RESID 155 (H): 1.064 ----- ----- 2.469 -0.917 -0.611 RESID 156 (H): -1.821 ----- ----- 3.151 -0.757 -0.317 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 99 Average Difference: -0.365 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 91 Average Difference: 0.073 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 100 Average Difference: 0.027 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 106 Average Difference: -0.218 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 4.011 ppm Count: 99 Average Difference: -0.926 +/- 3.922 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 99 Average Difference: -0.041 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.719 1.185 RESID 48 (A): CB 19.222 19.222 18.090 1.132 RESID 49 (D): N 119.661 119.661 120.386 -0.725 RESID 49 (D): CA 54.277 54.277 54.015 0.262 RESID 49 (D): CB 41.062 41.062 41.816 -0.754 RESID 49 (D): H 8.462 8.462 7.699 0.763 RESID 51 (L): HA 4.052 4.052 4.043 0.009 RESID 51 (L): C 178.514 178.514 177.249 1.265 RESID 51 (L): CA 58.049 58.049 57.569 0.480 RESID 51 (L): CB 41.193 41.193 41.404 -0.211 RESID 52 (N): N 113.819 113.819 117.024 -3.205 RESID 52 (N): HA 4.835 4.835 4.650 0.185 RESID 52 (N): C 175.964 175.964 176.234 -0.270 RESID 52 (N): CA 54.096 54.096 55.150 -1.054 RESID 52 (N): CB 38.883 38.883 38.630 0.253 RESID 52 (N): H 7.853 7.853 8.420 -0.567 RESID 53 (S): N 114.357 114.357 114.417 -0.060 RESID 53 (S): CA 59.908 59.908 59.141 0.767 RESID 53 (S): CB 64.395 64.395 63.862 0.533 RESID 53 (S): H 8.023 8.023 7.865 0.158 RESID 54 (F): N 121.037 121.037 121.026 0.011 RESID 54 (F): C 175.522 175.522 175.840 -0.318 RESID 54 (F): CA 58.064 58.064 57.115 0.948 RESID 54 (F): CB 43.053 43.053 43.174 -0.121 RESID 54 (F): H 7.731 7.731 7.711 0.020 RESID 55 (T): N 116.535 116.535 118.549 -2.014 RESID 55 (T): HA 4.654 4.654 4.662 -0.008 RESID 55 (T): C 173.301 173.301 173.122 0.179 RESID 55 (T): CA 61.420 61.420 61.489 -0.069 RESID 55 (T): CB 71.388 71.388 71.266 0.122 RESID 55 (T): H 8.929 8.929 9.291 -0.362 RESID 56 (A): N 129.359 129.359 128.727 0.632 RESID 56 (A): HA 4.315 4.315 4.091 0.224 RESID 56 (A): C 178.305 178.305 177.284 1.021 RESID 56 (A): CA 52.871 52.871 52.244 0.627 RESID 56 (A): CB 19.324 19.324 19.241 0.083 RESID 56 (A): H 8.907 8.907 8.669 0.238 RESID 57 (G): N 106.331 106.331 110.497 -4.166 RESID 57 (G): CA 44.611 44.611 43.703 0.909 RESID 57 (G): H 7.978 7.978 8.200 -0.222 RESID 59 (P): HA 4.324 4.324 4.307 0.017 RESID 59 (P): C 177.466 177.466 177.424 0.042 RESID 59 (P): CA 64.484 64.484 63.176 1.308 RESID 59 (P): CB 31.735 31.735 32.114 -0.379 RESID 60 (G): N 109.688 109.688 107.838 1.850 RESID 60 (G): C 173.555 173.555 173.097 0.458 RESID 60 (G): CA 45.541 45.541 44.944 0.597 RESID 60 (G): H 8.402 8.402 8.799 -0.397 RESID 61 (F): N 122.491 122.491 121.990 0.501 RESID 61 (F): C 175.146 175.146 174.994 0.152 RESID 61 (F): CA 58.282 58.282 57.185 1.097 RESID 61 (F): CB 38.699 38.699 40.960 -2.261 RESID 61 (F): H 7.957 7.957 7.199 0.758 RESID 62 (V): N 121.128 121.128 115.376 5.752 RESID 62 (V): HA 5.085 5.085 4.949 0.136 RESID 62 (V): C 174.937 174.937 174.710 0.227 RESID 62 (V): CA 59.708 59.708 59.175 0.533 RESID 62 (V): CB 36.432 36.432 35.620 0.812 RESID 62 (V): H 7.994 7.994 8.979 -0.985 RESID 63 (L): N 124.386 124.386 122.933 1.453 RESID 63 (L): HA 3.316 3.316 4.451 -1.135 RESID 63 (L): C 175.278 175.278 177.303 -2.025 RESID 63 (L): CA 56.288 56.288 55.995 0.293 RESID 63 (L): CB 44.118 44.118 42.135 1.983 RESID 63 (L): H 7.572 7.572 8.859 -1.287 RESID 64 (D): N 126.746 126.746 126.154 0.592 RESID 64 (D): C 177.801 177.801 176.878 0.923 RESID 64 (D): CA 51.721 51.721 56.142 -4.421 RESID 64 (D): CB 40.398 40.398 41.379 -0.981 RESID 64 (D): H 8.552 8.552 8.732 -0.180 RESID 65 (T): C 175.002 175.002 175.079 -0.077 RESID 65 (T): CB 67.919 67.919 66.623 1.296 RESID 66 (Q): N 120.804 120.804 120.302 0.502 RESID 66 (Q): HA 3.877 3.877 3.920 -0.043 RESID 66 (Q): C 178.901 178.901 177.351 1.550 RESID 66 (Q): CA 59.416 59.416 58.511 0.905 RESID 66 (Q): CB 27.924 27.924 28.345 -0.421 RESID 66 (Q): H 8.447 8.447 8.138 0.309 RESID 67 (A): N 121.267 121.267 121.492 -0.225 RESID 67 (A): HA 3.957 3.957 4.083 -0.126 RESID 67 (A): C 176.777 176.777 178.254 -1.477 RESID 67 (A): CA 54.324 54.324 54.123 0.201 RESID 67 (A): CB 18.620 18.620 18.032 0.588 RESID 67 (A): H 7.791 7.791 7.905 -0.114 RESID 68 (S): N 113.339 113.339 113.124 0.215 RESID 68 (S): HA 4.061 4.061 4.195 -0.134 RESID 68 (S): C 175.875 175.875 176.508 -0.633 RESID 68 (S): CA 62.970 62.970 60.441 2.529 RESID 68 (S): CB 61.330 61.330 63.584 -2.254 RESID 68 (S): H 7.785 7.785 7.282 0.503 RESID 69 (V): N 125.140 125.140 117.995 7.145 RESID 69 (V): HA 4.076 4.076 4.209 -0.133 RESID 69 (V): C 176.384 176.384 176.579 -0.195 RESID 69 (V): CA 65.731 65.731 64.481 1.250 RESID 69 (V): CB 31.489 31.489 30.881 0.608 RESID 69 (V): H 8.572 8.572 8.100 0.472 RESID 70 (S): N 116.704 116.704 113.842 2.862 RESID 70 (S): HA 4.229 4.229 4.282 -0.053 RESID 70 (S): C 174.101 174.101 175.377 -1.276 RESID 70 (S): CA 61.627 61.627 59.645 1.982 RESID 70 (S): H 7.951 7.951 7.730 0.221 RESID 71 (N): N 117.576 117.576 117.628 -0.052 RESID 71 (N): HA 4.802 4.802 4.639 0.163 RESID 71 (N): C 174.332 174.332 175.032 -0.700 RESID 71 (N): CA 52.439 52.439 52.913 -0.474 RESID 71 (N): CB 40.467 40.467 40.583 -0.116 RESID 71 (N): H 7.131 7.131 7.465 -0.334 RESID 72 (G): N 103.925 103.925 105.512 -1.587 RESID 72 (G): C 174.710 174.710 173.494 1.216 RESID 72 (G): CA 44.549 44.549 44.558 -0.009 RESID 72 (G): H 7.338 7.338 7.434 -0.096 RESID 73 (A): N 124.942 124.942 124.533 0.409 RESID 73 (A): HA 4.172 4.172 4.877 -0.705 RESID 73 (A): C 175.896 175.896 176.977 -1.081 RESID 73 (A): CA 52.673 52.673 51.638 1.035 RESID 73 (A): CB 20.056 20.056 20.167 -0.111 RESID 73 (A): H 8.032 8.032 7.938 0.094 RESID 74 (T): N 113.423 113.423 116.936 -3.513 RESID 74 (T): HA 4.678 4.678 4.609 0.069 RESID 74 (T): C 173.339 173.339 173.230 0.109 RESID 74 (T): CA 61.545 61.545 61.167 0.378 RESID 74 (T): CB 71.319 71.319 70.899 0.420 RESID 74 (T): H 8.530 8.530 8.783 -0.253 RESID 75 (F): N 128.180 128.180 130.233 -2.053 RESID 75 (F): HA 4.604 4.604 4.889 -0.285 RESID 75 (F): C 174.623 174.623 175.184 -0.561 RESID 75 (F): CA 57.616 57.616 55.795 1.821 RESID 75 (F): CB 38.675 38.675 37.678 0.997 RESID 75 (F): H 9.146 9.146 9.154 -0.008 RESID 76 (L): N 127.849 127.849 124.727 3.122 RESID 76 (L): HA 4.351 4.351 4.381 -0.030 RESID 76 (L): C 176.339 176.339 176.940 -0.601 RESID 76 (L): CA 55.983 55.983 56.048 -0.065 RESID 76 (L): CB 42.330 42.330 42.106 0.224 RESID 76 (L): H 8.635 8.635 8.008 0.627 RESID 77 (E): N 115.131 115.131 118.905 -3.774 RESID 77 (E): HA 4.408 4.408 4.461 -0.053 RESID 77 (E): C 174.734 174.734 174.794 -0.060 RESID 77 (E): CA 56.353 56.353 55.506 0.847 RESID 77 (E): CB 33.207 33.207 33.201 0.006 RESID 77 (E): H 7.252 7.252 7.596 -0.344 RESID 78 (S): N 118.016 118.016 117.355 0.661 RESID 78 (S): HA 5.561 5.561 5.137 0.424 RESID 78 (S): C 171.968 171.968 172.694 -0.726 RESID 78 (S): CA 54.061 54.061 54.501 -0.440 RESID 78 (S): CB 64.074 64.074 63.722 0.352 RESID 78 (S): H 9.033 9.033 8.622 0.411 RESID 79 (P): CA 62.600 62.600 62.828 -0.228 RESID 79 (P): CB 32.410 32.410 32.374 0.035 RESID 80 (T): N 118.079 118.079 116.195 1.884 RESID 80 (T): HA 4.342 4.342 4.266 0.076 RESID 80 (T): C 174.494 174.494 174.276 0.218 RESID 80 (T): CA 61.453 61.453 60.279 1.175 RESID 80 (T): CB 67.797 67.797 68.339 -0.542 RESID 80 (T): H 8.670 8.670 8.381 0.289 RESID 81 (V): N 117.395 117.395 116.635 0.760 RESID 81 (V): HA 4.607 4.607 3.891 0.716 RESID 81 (V): C 175.518 175.518 175.533 -0.015 RESID 81 (V): CA 59.114 59.114 62.563 -3.449 RESID 81 (V): CB 34.595 34.595 32.200 2.394 RESID 81 (V): H 7.448 7.448 7.585 -0.137 RESID 82 (R): N 117.852 117.852 119.857 -2.005 RESID 82 (R): HA 4.521 4.521 4.579 -0.058 RESID 82 (R): C 176.992 176.992 176.458 0.534 RESID 82 (R): CA 56.385 56.385 56.309 0.076 RESID 82 (R): CB 31.602 31.602 30.879 0.723 RESID 82 (R): H 8.710 8.710 8.697 0.013 RESID 83 (R): N 117.035 117.035 117.264 -0.229 RESID 83 (R): HA 5.322 5.322 4.817 0.505 RESID 83 (R): C 177.379 177.379 176.732 0.647 RESID 83 (R): CA 53.684 53.684 54.602 -0.918 RESID 83 (R): CB 33.041 33.041 33.531 -0.490 RESID 83 (R): H 7.292 7.292 7.748 -0.456 RESID 84 (G): N 114.911 114.911 110.342 4.569 RESID 84 (G): C 176.940 176.940 175.104 1.836 RESID 84 (G): CA 48.672 48.672 46.760 1.912 RESID 84 (G): H 9.255 9.255 8.670 0.585 RESID 85 (W): N 121.810 121.810 120.038 1.772 RESID 85 (W): HA 4.167 4.167 4.254 -0.087 RESID 85 (W): C 178.272 178.272 178.062 0.210 RESID 85 (W): CA 60.045 60.045 58.852 1.193 RESID 85 (W): CB 29.217 29.217 29.246 -0.029 RESID 85 (W): H 9.963 9.963 8.119 1.844 RESID 86 (D): N 116.400 116.400 120.316 -3.916 RESID 86 (D): HA 4.393 4.393 4.540 -0.147 RESID 86 (D): C 178.803 178.803 177.841 0.962 RESID 86 (D): CA 57.054 57.054 56.587 0.467 RESID 86 (D): CB 40.733 40.733 40.338 0.395 RESID 86 (D): H 6.934 6.934 7.746 -0.812 RESID 87 (C): N 122.454 122.454 119.801 2.653 RESID 87 (C): HA 4.250 4.250 4.230 0.020 RESID 87 (C): C 174.956 174.956 176.492 -1.536 RESID 87 (C): CA 57.147 57.147 61.187 -4.040 RESID 87 (C): CB 37.485 37.485 26.061 11.424 RESID 87 (C): H 7.603 7.603 7.498 0.105 RESID 88 (V): N 119.192 119.192 120.486 -1.294 RESID 88 (V): HA 2.458 2.458 3.187 -0.729 RESID 88 (V): C 177.413 177.413 177.722 -0.309 RESID 88 (V): CA 66.976 66.976 66.397 0.579 RESID 88 (V): CB 30.242 30.242 30.920 -0.678 RESID 88 (V): H 7.192 7.192 7.660 -0.468 RESID 89 (R): N 118.185 118.185 119.620 -1.435 RESID 89 (R): HA 3.680 3.680 3.937 -0.257 RESID 89 (R): C 178.677 178.677 177.672 1.005 RESID 89 (R): CA 59.955 59.955 59.005 0.951 RESID 89 (R): CB 29.791 29.791 29.634 0.157 RESID 89 (R): H 7.971 7.971 7.588 0.383 RESID 90 (A): N 120.815 120.815 122.282 -1.467 RESID 90 (A): HA 4.075 4.075 4.127 -0.052 RESID 90 (A): C 177.416 177.416 179.280 -1.864 RESID 90 (A): CA 54.254 54.254 54.357 -0.103 RESID 90 (A): CB 17.436 17.436 17.916 -0.480 RESID 90 (A): H 7.453 7.453 7.622 -0.169 RESID 91 (C): N 120.380 120.380 116.206 4.174 RESID 91 (C): HA 4.371 4.371 4.231 0.140 RESID 91 (C): C 176.654 176.654 175.951 0.703 RESID 91 (C): CA 57.695 57.695 61.737 -4.042 RESID 91 (C): CB 37.704 37.704 25.149 12.555 RESID 91 (C): H 7.944 7.944 7.598 0.346 RESID 92 (C): N 116.270 116.270 117.465 -1.195 RESID 92 (C): HA 4.404 4.404 4.581 -0.177 RESID 92 (C): C 175.628 175.628 176.491 -0.863 RESID 92 (C): CA 58.706 58.706 60.937 -2.231 RESID 92 (C): CB 42.149 42.149 26.948 15.201 RESID 92 (C): H 8.315 8.315 7.717 0.598 RESID 93 (T): N 107.283 107.283 111.258 -3.975 RESID 93 (T): HA 4.481 4.481 4.370 0.111 RESID 93 (T): C 173.606 173.606 175.344 -1.738 RESID 93 (T): CA 61.402 61.402 63.886 -2.484 RESID 93 (T): CB 69.046 69.046 69.526 -0.480 RESID 93 (T): H 7.445 7.445 7.619 -0.174 RESID 94 (T): N 121.432 121.432 121.511 -0.079 RESID 94 (T): HA 4.398 4.398 4.460 -0.062 RESID 94 (T): C 173.493 173.493 174.954 -1.461 RESID 94 (T): CA 62.726 62.726 63.118 -0.392 RESID 94 (T): CB 69.704 69.704 68.674 1.030 RESID 94 (T): H 7.553 7.553 7.893 -0.340 RESID 95 (Q): N 129.410 129.410 128.199 1.211 RESID 95 (Q): HA 3.944 3.944 4.018 -0.074 RESID 95 (Q): C 176.293 176.293 176.246 0.047 RESID 95 (Q): CA 58.040 58.040 58.803 -0.763 RESID 95 (Q): CB 28.256 28.256 28.696 -0.440 RESID 95 (Q): H 8.812 8.812 8.766 0.046 RESID 96 (N): N 115.015 115.015 114.302 0.713 RESID 96 (N): HA 4.199 4.199 4.817 -0.618 RESID 96 (N): C 172.260 172.260 174.057 -1.797 RESID 96 (N): CA 55.567 55.567 53.219 2.348 RESID 96 (N): CB 36.837 36.837 38.884 -2.047 RESID 96 (N): H 8.791 8.791 8.211 0.580 RESID 97 (C): N 115.830 115.830 121.014 -5.184 RESID 97 (C): HA 4.101 4.101 4.474 -0.373 RESID 97 (C): C 175.025 175.025 174.110 0.915 RESID 97 (C): CA 58.148 58.148 59.537 -1.389 RESID 97 (C): CB 43.234 43.234 27.451 15.783 RESID 97 (C): H 7.651 7.651 7.924 -0.273 RESID 98 (N): N 125.148 125.148 125.245 -0.097 RESID 98 (N): HA 5.133 5.133 4.908 0.225 RESID 98 (N): C 171.892 171.892 174.273 -2.381 RESID 98 (N): CA 53.194 53.194 53.156 0.038 RESID 98 (N): CB 39.948 39.948 40.792 -0.844 RESID 98 (N): H 8.736 8.736 8.597 0.139 RESID 99 (L): N 120.898 120.898 122.303 -1.405 RESID 99 (L): C 173.084 173.084 174.089 -1.005 RESID 99 (L): CA 56.120 56.120 53.894 2.226 RESID 99 (L): CB 44.328 44.328 44.959 -0.631 RESID 99 (L): H 8.200 8.200 7.940 0.260 RESID 100 (A): N 128.085 128.085 130.293 -2.208 RESID 100 (A): C 174.938 174.938 175.546 -0.608 RESID 100 (A): CA 49.747 49.747 50.424 -0.677 RESID 100 (A): CB 20.714 20.714 20.512 0.202 RESID 100 (A): H 9.156 9.156 9.265 -0.109 RESID 101 (L): N 128.723 128.723 128.478 0.245 RESID 101 (L): HA 5.142 5.142 5.408 -0.266 RESID 101 (L): C 174.379 174.379 175.232 -0.853 RESID 101 (L): CA 53.853 53.853 54.309 -0.456 RESID 101 (L): CB 45.307 45.307 45.073 0.234 RESID 101 (L): H 9.578 9.578 9.070 0.508 RESID 102 (V): N 119.417 119.417 120.411 -0.994 RESID 102 (V): HA 5.528 5.528 5.387 0.141 RESID 102 (V): C 173.660 173.660 174.114 -0.454 RESID 102 (V): CA 58.620 58.620 59.091 -0.471 RESID 102 (V): CB 34.273 34.273 36.344 -2.071 RESID 102 (V): H 9.297 9.297 9.445 -0.148 RESID 103 (E): N 124.427 124.427 122.655 1.772 RESID 103 (E): HA 3.865 3.865 4.644 -0.779 RESID 103 (E): C 176.319 176.319 174.859 1.460 RESID 103 (E): CA 54.101 54.101 53.992 0.109 RESID 103 (E): CB 32.201 32.201 32.012 0.189 RESID 103 (E): H 7.749 7.749 8.300 -0.551 RESID 104 (L): N 127.294 127.294 125.186 2.108 RESID 104 (L): HA 4.320 4.320 4.604 -0.284 RESID 104 (L): C 176.593 176.593 177.663 -1.070 RESID 104 (L): CA 56.084 56.084 52.967 3.117 RESID 104 (L): CB 42.391 42.391 43.221 -0.830 RESID 104 (L): H 8.323 8.323 8.400 -0.077 RESID 105 (Q): N 121.361 121.361 117.666 3.695 RESID 105 (Q): C 172.868 172.868 174.074 -1.206 RESID 105 (Q): CA 53.406 53.406 56.238 -2.832 RESID 105 (Q): CB 29.729 29.729 27.860 1.869 RESID 105 (Q): H 8.095 8.095 8.172 -0.077 RESID 106 (P): HA 4.409 4.409 4.448 -0.039 RESID 106 (P): C 177.770 177.770 176.850 0.920 RESID 106 (P): CA 64.485 64.485 64.625 -0.140 RESID 106 (P): CB 31.768 31.768 32.037 -0.269 RESID 107 (D): N 116.484 116.484 114.741 1.743 RESID 107 (D): HA 4.440 4.440 4.557 -0.117 RESID 107 (D): C 176.749 176.749 176.155 0.594 RESID 107 (D): CA 55.455 55.455 55.614 -0.159 RESID 107 (D): CB 39.888 39.888 40.623 -0.735 RESID 107 (D): H 8.638 8.638 8.408 0.230 RESID 108 (R): N 117.895 117.895 120.129 -2.234 RESID 108 (R): HA 4.490 4.490 4.642 -0.152 RESID 108 (R): C 176.111 176.111 177.066 -0.955 RESID 108 (R): CA 55.265 55.265 55.338 -0.073 RESID 108 (R): CB 31.076 31.076 30.844 0.232 RESID 108 (R): H 7.905 7.905 8.303 -0.398 RESID 109 (G): N 108.307 108.307 106.888 1.419 RESID 109 (G): C 173.949 173.949 173.466 0.483 RESID 109 (G): CA 44.551 44.551 44.938 -0.387 RESID 109 (G): H 7.753 7.753 8.071 -0.318 RESID 110 (E): N 120.035 120.035 121.781 -1.746 RESID 110 (E): HA 4.091 4.091 4.546 -0.455 RESID 110 (E): C 177.045 177.045 176.787 0.258 RESID 110 (E): CA 58.282 58.282 56.414 1.868 RESID 110 (E): CB 29.673 29.673 30.782 -1.109 RESID 110 (E): H 8.509 8.509 8.648 -0.139 RESID 111 (D): N 121.160 121.160 119.880 1.280 RESID 111 (D): HA 4.570 4.570 4.528 0.042 RESID 111 (D): C 175.089 175.089 176.294 -1.205 RESID 111 (D): CA 54.591 54.591 56.215 -1.624 RESID 111 (D): CB 42.432 42.432 40.930 1.502 RESID 111 (D): H 8.916 8.916 8.552 0.364 RESID 112 (A): N 122.130 122.130 119.647 2.483 RESID 112 (A): C 178.120 178.120 175.687 2.433 RESID 112 (A): CA 53.259 53.259 50.412 2.847 RESID 112 (A): CB 19.770 19.770 21.711 -1.941 RESID 112 (A): H 7.361 7.361 7.406 -0.045 RESID 113 (I): N 113.780 113.780 114.030 -0.250 RESID 113 (I): HA 4.886 4.886 4.864 0.022 RESID 113 (I): C 174.258 174.258 174.792 -0.534 RESID 113 (I): CA 59.512 59.512 59.297 0.215 RESID 113 (I): CB 41.848 41.848 41.893 -0.045 RESID 113 (I): H 7.667 7.667 8.504 -0.837 RESID 114 (A): N 122.673 122.673 125.795 -3.122 RESID 114 (A): C 176.984 176.984 176.859 0.125 RESID 114 (A): CA 51.564 51.564 52.858 -1.294 RESID 114 (A): CB 20.582 20.582 19.630 0.952 RESID 114 (A): H 8.904 8.904 8.730 0.174 RESID 115 (A): N 116.486 116.486 117.465 -0.979 RESID 115 (A): HA 4.355 4.355 4.459 -0.104 RESID 115 (A): C 174.138 174.138 174.245 -0.107 RESID 115 (A): CA 52.320 52.320 50.911 1.409 RESID 115 (A): CB 22.983 22.983 21.447 1.536 RESID 115 (A): H 7.182 7.182 7.286 -0.104 RESID 116 (C): N 120.099 120.099 120.312 -0.213 RESID 116 (C): HA 5.331 5.331 5.325 0.006 RESID 116 (C): C 176.609 176.609 172.610 3.999 RESID 116 (C): CA 53.949 53.949 56.454 -2.505 RESID 116 (C): CB 40.384 40.384 28.592 11.792 RESID 116 (C): H 8.298 8.298 7.976 0.322 RESID 117 (F): N 126.406 126.406 126.086 0.320 RESID 117 (F): HA 5.199 5.199 5.148 0.051 RESID 117 (F): C 173.385 173.385 174.313 -0.928 RESID 117 (F): CA 56.254 56.254 56.026 0.228 RESID 117 (F): CB 41.681 41.681 42.050 -0.369 RESID 117 (F): H 9.712 9.712 9.113 0.599 RESID 118 (L): N 122.119 122.119 122.803 -0.684 RESID 118 (L): HA 5.166 5.166 5.614 -0.448 RESID 118 (L): C 175.097 175.097 176.424 -1.327 RESID 118 (L): CA 53.904 53.904 53.946 -0.042 RESID 118 (L): CB 42.298 42.298 43.966 -1.668 RESID 118 (L): H 8.719 8.719 9.325 -0.606 RESID 119 (I): N 125.324 125.324 122.785 2.539 RESID 119 (I): HA 4.877 4.877 4.970 -0.093 RESID 119 (I): C 173.825 173.825 175.731 -1.906 RESID 119 (I): CA 59.107 59.107 59.778 -0.671 RESID 119 (I): CB 41.510 41.510 42.629 -1.119 RESID 119 (I): H 8.986 8.986 9.017 -0.031 RESID 120 (N): N 121.534 121.534 123.646 -2.112 RESID 120 (N): HA 5.390 5.390 4.853 0.537 RESID 120 (N): C 176.098 176.098 176.045 0.053 RESID 120 (N): CA 51.457 51.457 54.769 -3.312 RESID 120 (N): CB 39.918 39.918 38.935 0.983 RESID 120 (N): H 8.694 8.694 9.041 -0.347 RESID 121 (C): N 122.779 122.779 118.541 4.238 RESID 121 (C): HA 4.483 4.483 4.085 0.398 RESID 121 (C): C 173.195 173.195 173.268 -0.073 RESID 121 (C): CA 55.764 55.764 59.978 -4.215 RESID 121 (C): CB 41.707 41.707 25.394 16.313 RESID 121 (C): H 10.668 10.668 8.587 2.081 RESID 122 (L): N 121.063 121.063 117.615 3.448 RESID 122 (L): HA 5.365 5.365 5.601 -0.236 RESID 122 (L): C 176.743 176.743 175.715 1.028 RESID 122 (L): CA 53.664 53.664 53.033 0.631 RESID 122 (L): CB 44.234 44.234 46.137 -1.903 RESID 122 (L): H 8.256 8.256 7.889 0.367 RESID 123 (Y): N 123.081 123.081 123.777 -0.696 RESID 123 (Y): HA 4.043 4.043 4.770 -0.727 RESID 123 (Y): C 173.633 173.633 175.069 -1.436 RESID 123 (Y): CA 57.888 57.888 57.981 -0.093 RESID 123 (Y): CB 41.081 41.081 41.812 -0.731 RESID 123 (Y): H 8.990 8.990 8.968 0.022 RESID 124 (E): N 128.742 128.742 127.048 1.694 RESID 124 (E): HA 3.550 3.550 3.716 -0.166 RESID 124 (E): C 174.835 174.835 175.409 -0.574 RESID 124 (E): CA 57.632 57.632 57.459 0.173 RESID 124 (E): CB 26.895 26.895 27.213 -0.318 RESID 124 (E): H 9.135 9.135 8.773 0.362 RESID 125 (Q): N 108.066 108.066 109.925 -1.859 RESID 125 (Q): HA 3.721 3.721 3.928 -0.207 RESID 125 (Q): C 174.627 174.627 174.939 -0.312 RESID 125 (Q): CA 58.039 58.039 57.332 0.707 RESID 125 (Q): CB 27.328 27.328 27.700 -0.372 RESID 125 (Q): H 8.390 8.390 8.555 -0.165 RESID 126 (N): N 118.528 118.528 117.445 1.083 RESID 126 (N): C 173.713 173.713 174.645 -0.932 RESID 126 (N): CA 52.189 52.189 52.832 -0.643 RESID 126 (N): CB 40.801 40.801 39.787 1.014 RESID 126 (N): H 8.092 8.092 7.944 0.148 RESID 127 (F): N 124.680 124.680 122.035 2.645 RESID 127 (F): HA 5.037 5.037 4.828 0.209 RESID 127 (F): C 177.125 177.125 176.586 0.539 RESID 127 (F): CA 58.413 58.413 57.226 1.187 RESID 127 (F): CB 39.244 39.244 37.980 1.264 RESID 127 (F): H 9.026 9.026 8.851 0.175 RESID 128 (V): N 119.455 119.455 118.074 1.381 RESID 128 (V): C 175.886 175.886 175.687 0.199 RESID 128 (V): CA 60.919 60.919 61.738 -0.819 RESID 128 (V): CB 33.194 33.194 31.136 2.058 RESID 128 (V): H 8.364 8.364 7.642 0.722 RESID 129 (C): N 116.130 116.130 120.166 -4.036 RESID 129 (C): HA 3.477 3.477 3.741 -0.264 RESID 129 (C): C 170.569 170.569 174.411 -3.842 RESID 129 (C): CA 56.150 56.150 59.268 -3.118 RESID 129 (C): CB 44.617 44.617 24.711 19.906 RESID 129 (C): H 5.390 5.390 7.365 -1.975 RESID 130 (K): N 120.071 120.071 128.246 -8.175 RESID 130 (K): HA 4.561 4.561 4.282 0.279 RESID 130 (K): C 176.853 176.853 174.668 2.185 RESID 130 (K): CA 53.887 53.887 54.760 -0.873 RESID 130 (K): CB 35.642 35.642 34.493 1.149 RESID 130 (K): H 8.066 8.066 8.403 -0.337 RESID 131 (F): N 118.415 118.415 119.323 -0.908 RESID 131 (F): HA 4.607 4.607 5.521 -0.914 RESID 131 (F): C 174.013 174.013 175.156 -1.143 RESID 131 (F): CA 57.711 57.711 56.319 1.392 RESID 131 (F): CB 44.080 44.080 43.510 0.571 RESID 131 (F): H 8.714 8.714 8.247 0.467 RESID 132 (A): N 124.209 124.209 122.734 1.475 RESID 132 (A): HA 4.617 4.617 5.077 -0.460 RESID 132 (A): C 174.352 174.352 174.376 -0.024 RESID 132 (A): CA 51.441 51.441 49.484 1.957 RESID 132 (A): CB 20.464 20.464 20.879 -0.415 RESID 132 (A): H 9.295 9.295 9.043 0.252 RESID 133 (P): HA 4.883 4.883 5.382 -0.499 RESID 133 (P): C 173.923 173.923 176.406 -2.483 RESID 133 (P): CA 63.071 63.071 62.444 0.627 RESID 133 (P): CB 31.603 31.603 32.718 -1.115 RESID 134 (R): N 126.071 126.071 125.415 0.656 RESID 134 (R): HA 4.255 4.255 4.747 -0.492 RESID 134 (R): C 177.065 177.065 175.990 1.075 RESID 134 (R): CA 57.164 57.164 54.119 3.045 RESID 134 (R): CB 32.183 32.183 32.064 0.119 RESID 134 (R): H 8.672 8.672 8.441 0.231 RESID 135 (E): N 125.683 125.683 121.481 4.202 RESID 135 (E): HA 4.353 4.353 4.396 -0.043 RESID 135 (E): C 178.081 178.081 176.790 1.291 RESID 135 (E): CA 57.651 57.651 57.893 -0.242 RESID 135 (E): CB 29.996 29.996 29.998 -0.002 RESID 135 (E): H 8.603 8.603 8.867 -0.264 RESID 136 (G): N 110.031 110.031 106.881 3.150 RESID 136 (G): C 173.079 173.079 174.115 -1.036 RESID 136 (G): CA 45.778 45.778 44.746 1.032 RESID 136 (G): H 9.036 9.036 8.478 0.558 RESID 137 (F): HA 5.675 5.675 4.452 1.223 RESID 137 (F): C 174.936 174.936 175.817 -0.881 RESID 137 (F): CA 56.084 56.084 59.981 -3.897 RESID 137 (F): CB 44.696 44.696 39.118 5.578 RESID 138 (I): N 117.417 117.417 114.826 2.591 RESID 138 (I): HA 4.507 4.507 4.665 -0.158 RESID 138 (I): C 173.858 173.858 173.874 -0.016 RESID 138 (I): CA 60.620 60.620 59.464 1.156 RESID 138 (I): CB 42.597 42.597 41.010 1.587 RESID 138 (I): H 8.777 8.777 8.698 0.079 RESID 139 (N): N 117.201 117.201 116.698 0.503 RESID 139 (N): HA 6.059 6.059 5.636 0.423 RESID 139 (N): C 173.721 173.721 173.877 -0.156 RESID 139 (N): CA 50.230 50.230 51.732 -1.502 RESID 139 (N): CB 43.861 43.861 42.177 1.684 RESID 139 (N): H 8.872 8.872 8.327 0.545 RESID 140 (Y): N 123.991 123.991 119.009 4.982 RESID 140 (Y): HA 5.178 5.178 4.894 0.284 RESID 140 (Y): C 174.791 174.791 175.112 -0.321 RESID 140 (Y): CA 57.072 57.072 57.565 -0.493 RESID 140 (Y): CB 41.670 41.670 40.461 1.209 RESID 140 (Y): H 9.526 9.526 8.944 0.582 RESID 141 (L): N 122.779 122.779 121.659 1.120 RESID 141 (L): C 175.404 175.404 177.705 -2.301 RESID 141 (L): CA 55.103 55.103 52.702 2.401 RESID 141 (L): CB 45.161 45.161 45.538 -0.377 RESID 141 (L): H 9.010 9.010 9.190 -0.180 RESID 142 (T): N 113.189 113.189 112.708 0.481 RESID 142 (T): HA 4.061 4.061 4.199 -0.138 RESID 142 (T): C 175.940 175.940 176.316 -0.376 RESID 142 (T): CA 61.389 61.389 60.997 0.392 RESID 142 (T): CB 69.779 69.779 70.224 -0.445 RESID 142 (T): H 7.737 7.737 8.061 -0.324 RESID 143 (R): N 120.975 120.975 120.223 0.752 RESID 143 (R): HA 3.938 3.938 4.005 -0.067 RESID 143 (R): C 178.690 178.690 177.147 1.543 RESID 143 (R): CA 59.748 59.748 58.544 1.204 RESID 143 (R): CB 30.145 30.145 29.725 0.420 RESID 143 (R): H 8.149 8.149 8.567 -0.418 RESID 144 (E): N 116.997 116.997 118.442 -1.445 RESID 144 (E): HA 4.109 4.109 4.310 -0.201 RESID 144 (E): C 178.442 178.442 177.383 1.059 RESID 144 (E): CA 59.863 59.863 57.589 2.274 RESID 144 (E): CB 29.582 29.582 30.214 -0.632 RESID 144 (E): H 8.622 8.622 7.557 1.065 RESID 145 (V): N 111.213 111.213 120.510 -9.297 RESID 145 (V): HA 4.411 4.411 3.892 0.519 RESID 145 (V): C 176.965 176.965 176.793 0.172 RESID 145 (V): CA 62.594 62.594 63.118 -0.524 RESID 145 (V): CB 32.082 32.082 32.178 -0.096 RESID 145 (V): H 7.227 7.227 7.788 -0.561 RESID 146 (Y): N 123.512 123.512 121.415 2.097 RESID 146 (Y): HA 3.880 3.880 3.994 -0.114 RESID 146 (Y): C 176.377 176.377 176.746 -0.369 RESID 146 (Y): CA 62.537 62.537 61.971 0.566 RESID 146 (Y): CB 38.339 38.339 38.373 -0.034 RESID 146 (Y): H 8.492 8.492 8.772 -0.280 RESID 147 (R): N 116.680 116.680 117.378 -0.698 RESID 147 (R): HA 3.814 3.814 3.878 -0.064 RESID 147 (R): C 178.858 178.858 178.504 0.354 RESID 147 (R): CA 59.696 59.696 59.368 0.328 RESID 147 (R): CB 29.665 29.665 29.667 -0.002 RESID 147 (R): H 8.053 8.053 8.012 0.041 RESID 148 (S): N 115.306 115.306 114.112 1.194 RESID 148 (S): HA 3.998 3.998 4.433 -0.435 RESID 148 (S): C 175.786 175.786 175.718 0.068 RESID 148 (S): CA 62.006 62.006 60.195 1.811 RESID 148 (S): H 7.139 7.139 7.461 -0.322 RESID 149 (Y): N 123.207 123.207 123.120 0.087 RESID 149 (Y): C 175.831 175.831 177.376 -1.545 RESID 149 (Y): CA 60.600 60.600 61.690 -1.090 RESID 149 (Y): CB 38.781 38.781 38.398 0.383 RESID 149 (Y): H 7.253 7.253 7.359 -0.106 RESID 150 (R): N 118.708 118.708 116.234 2.474 RESID 150 (R): HA 3.346 3.346 3.856 -0.510 RESID 150 (R): C 177.644 177.644 178.403 -0.759 RESID 150 (R): CA 57.323 57.323 57.693 -0.370 RESID 150 (R): CB 28.854 28.854 29.382 -0.528 RESID 150 (R): H 8.441 8.441 7.556 0.885 RESID 151 (Q): N 116.551 116.551 116.623 -0.072 RESID 151 (Q): HA 3.957 3.957 4.045 -0.088 RESID 151 (Q): C 177.987 177.987 177.104 0.883 RESID 151 (Q): CA 58.341 58.341 57.899 0.442 RESID 151 (Q): CB 28.464 28.464 28.532 -0.068 RESID 151 (Q): H 7.332 7.332 7.431 -0.099 RESID 152 (L): N 118.877 118.877 114.574 4.303 RESID 152 (L): HA 4.179 4.179 4.724 -0.545 RESID 152 (L): C 179.070 179.070 177.642 1.428 RESID 152 (L): CA 57.082 57.082 56.457 0.625 RESID 152 (L): CB 41.688 41.688 42.554 -0.866 RESID 152 (L): H 7.106 7.106 7.283 -0.177 RESID 153 (V): N 119.076 119.076 114.993 4.083 RESID 153 (V): HA 2.860 2.860 3.647 -0.787 RESID 153 (V): C 177.421 177.421 176.632 0.789 RESID 153 (V): CA 64.583 64.583 63.498 1.085 RESID 153 (V): CB 31.518 31.518 31.513 0.005 RESID 153 (V): H 7.427 7.427 7.119 0.308 RESID 154 (D): N 119.888 119.888 118.999 0.889 RESID 154 (D): C 177.422 177.422 176.008 1.414 RESID 154 (D): CA 56.071 56.071 55.215 0.856 RESID 154 (D): CB 40.349 40.349 40.434 -0.085 RESID 154 (D): H 7.930 7.930 7.644 0.286 RESID 155 (H): N 117.821 117.821 119.357 -1.536 RESID 155 (H): CA 57.756 57.756 55.871 1.885 RESID 155 (H): CB 30.180 30.180 28.489 1.691 RESID 155 (H): H 7.680 7.680 7.661 0.019 RESID 156 (H): N 119.180 119.180 124.123 -4.943 RESID 156 (H): CA 57.931 57.931 56.087 1.843 RESID 156 (H): CB 30.300 30.300 30.355 -0.056 RESID 156 (H): H 7.868 7.868 8.169 -0.301 N HA C CA CB H RESID 49 (D): -0.725 ----- ----- 0.262 -0.754 0.763 RESID 51 (L): ----- 0.009 1.265 0.480 -0.211 ----- RESID 52 (N): -3.205 0.185 -0.270 -1.054 0.253 -0.567 RESID 53 (S): -0.060 ----- ----- 0.767 0.533 0.158 RESID 54 (F): 0.011 ----- -0.318 0.948 -0.121 0.020 RESID 55 (T): -2.014 -0.008 0.179 -0.069 0.122 -0.362 RESID 56 (A): 0.632 0.224 1.021 0.627 0.083 0.238 RESID 57 (G): -4.166 ----- ----- 0.909 ----- -0.222 RESID 59 (P): ----- 0.017 0.042 1.308 -0.379 ----- RESID 60 (G): 1.850 ----- 0.458 0.597 ----- -0.397 RESID 61 (F): 0.501 ----- 0.152 1.097 -2.261 0.758 RESID 62 (V): 5.752 0.136 0.227 0.533 0.812 -0.985 RESID 63 (L): 1.453 -1.135 -2.025 0.293 1.983 -1.287 RESID 64 (D): 0.592 ----- 0.923 -4.421 -0.981 -0.180 RESID 65 (T): ----- ----- -0.077 ----- 1.296 ----- RESID 66 (Q): 0.502 -0.043 1.550 0.905 -0.421 0.309 RESID 67 (A): -0.225 -0.126 -1.477 0.201 0.588 -0.114 RESID 68 (S): 0.215 -0.134 -0.633 2.529 -2.254 0.503 RESID 69 (V): 7.145 -0.133 -0.195 1.250 0.608 0.472 RESID 70 (S): 2.862 -0.053 -1.276 1.982 ----- 0.221 RESID 71 (N): -0.052 0.163 -0.700 -0.474 -0.116 -0.334 RESID 72 (G): -1.587 ----- 1.216 -0.009 ----- -0.096 RESID 73 (A): 0.409 -0.705 -1.081 1.035 -0.111 0.094 RESID 74 (T): -3.513 0.069 0.109 0.378 0.420 -0.253 RESID 75 (F): -2.053 -0.285 -0.561 1.821 0.997 -0.008 RESID 76 (L): 3.122 -0.030 -0.601 -0.065 0.224 0.627 RESID 77 (E): -3.774 -0.053 -0.060 0.847 0.006 -0.344 RESID 78 (S): 0.661 0.424 -0.726 -0.440 0.352 0.411 RESID 79 (P): ----- ----- ----- -0.228 0.035 ----- RESID 80 (T): 1.884 0.076 0.218 1.175 -0.542 0.289 RESID 81 (V): 0.760 0.716 -0.015 -3.449 2.394 -0.137 RESID 82 (R): -2.005 -0.058 0.534 0.076 0.723 0.013 RESID 83 (R): -0.229 0.505 0.647 -0.918 -0.490 -0.456 RESID 84 (G): 4.569 ----- 1.836 1.912 ----- 0.585 RESID 85 (W): 1.772 -0.087 0.210 1.193 -0.029 1.844 RESID 86 (D): -3.916 -0.147 0.962 0.467 0.395 -0.812 RESID 87 (C): 2.653 0.020 -1.536 -4.040 11.424 0.105 RESID 88 (V): -1.294 -0.729 -0.309 0.579 -0.678 -0.468 RESID 89 (R): -1.435 -0.257 1.005 0.951 0.157 0.383 RESID 90 (A): -1.467 -0.052 -1.864 -0.103 -0.480 -0.169 RESID 91 (C): 4.174 0.140 0.703 -4.042 12.555 0.346 RESID 92 (C): -1.195 -0.177 -0.863 -2.231 15.201 0.598 RESID 93 (T): -3.975 0.111 -1.738 -2.484 -0.480 -0.174 RESID 94 (T): -0.079 -0.062 -1.461 -0.392 1.030 -0.340 RESID 95 (Q): 1.211 -0.074 0.047 -0.763 -0.440 0.046 RESID 96 (N): 0.713 -0.618 -1.797 2.348 -2.047 0.580 RESID 97 (C): -5.184 -0.373 0.915 -1.389 15.783 -0.273 RESID 98 (N): -0.097 0.225 -2.381 0.038 -0.844 0.139 RESID 99 (L): -1.405 ----- -1.005 2.226 -0.631 0.260 RESID 100 (A): -2.208 ----- -0.608 -0.677 0.202 -0.109 RESID 101 (L): 0.245 -0.266 -0.853 -0.456 0.234 0.508 RESID 102 (V): -0.994 0.141 -0.454 -0.471 -2.071 -0.148 RESID 103 (E): 1.772 -0.779 1.460 0.109 0.189 -0.551 RESID 104 (L): 2.108 -0.284 -1.070 3.117 -0.830 -0.077 RESID 105 (Q): 3.695 ----- -1.206 -2.832 1.869 -0.077 RESID 106 (P): ----- -0.039 0.920 -0.140 -0.269 ----- RESID 107 (D): 1.743 -0.117 0.594 -0.159 -0.735 0.230 RESID 108 (R): -2.234 -0.152 -0.955 -0.073 0.232 -0.398 RESID 109 (G): 1.419 ----- 0.483 -0.387 ----- -0.318 RESID 110 (E): -1.746 -0.455 0.258 1.868 -1.109 -0.139 RESID 111 (D): 1.280 0.042 -1.205 -1.624 1.502 0.364 RESID 112 (A): 2.483 ----- 2.433 2.847 -1.941 -0.045 RESID 113 (I): -0.250 0.022 -0.534 0.215 -0.045 -0.837 RESID 114 (A): -3.122 ----- 0.125 -1.294 0.952 0.174 RESID 115 (A): -0.979 -0.104 -0.107 1.409 1.536 -0.104 RESID 116 (C): -0.213 0.006 3.999 -2.505 11.792 0.322 RESID 117 (F): 0.320 0.051 -0.928 0.228 -0.369 0.599 RESID 118 (L): -0.684 -0.448 -1.327 -0.042 -1.668 -0.606 RESID 119 (I): 2.539 -0.093 -1.906 -0.671 -1.119 -0.031 RESID 120 (N): -2.112 0.537 0.053 -3.312 0.983 -0.347 RESID 121 (C): 4.238 0.398 -0.073 -4.215 16.313 2.081 RESID 122 (L): 3.448 -0.236 1.028 0.631 -1.903 0.367 RESID 123 (Y): -0.696 -0.727 -1.436 -0.093 -0.731 0.022 RESID 124 (E): 1.694 -0.166 -0.574 0.173 -0.318 0.362 RESID 125 (Q): -1.859 -0.207 -0.312 0.707 -0.372 -0.165 RESID 126 (N): 1.083 ----- -0.932 -0.643 1.014 0.148 RESID 127 (F): 2.645 0.209 0.539 1.187 1.264 0.175 RESID 128 (V): 1.381 ----- 0.199 -0.819 2.058 0.722 RESID 129 (C): -4.036 -0.264 -3.842 -3.118 19.906 -1.975 RESID 130 (K): -8.175 0.279 2.185 -0.873 1.149 -0.337 RESID 131 (F): -0.908 -0.914 -1.143 1.392 0.571 0.467 RESID 132 (A): 1.475 -0.460 -0.024 1.957 -0.415 0.252 RESID 133 (P): ----- -0.499 -2.483 0.627 -1.115 ----- RESID 134 (R): 0.656 -0.492 1.075 3.045 0.119 0.231 RESID 135 (E): 4.202 -0.043 1.291 -0.242 -0.002 -0.264 RESID 136 (G): 3.150 ----- -1.036 1.032 ----- 0.558 RESID 137 (F): ----- 1.223 -0.881 -3.897 5.578 ----- RESID 138 (I): 2.591 -0.158 -0.016 1.156 1.587 0.079 RESID 139 (N): 0.503 0.423 -0.156 -1.502 1.684 0.545 RESID 140 (Y): 4.982 0.284 -0.321 -0.493 1.209 0.582 RESID 141 (L): 1.120 ----- -2.301 2.401 -0.377 -0.180 RESID 142 (T): 0.481 -0.138 -0.376 0.392 -0.445 -0.324 RESID 143 (R): 0.752 -0.067 1.543 1.204 0.420 -0.418 RESID 144 (E): -1.445 -0.201 1.059 2.274 -0.632 1.065 RESID 145 (V): -9.297 0.519 0.172 -0.524 -0.096 -0.561 RESID 146 (Y): 2.097 -0.114 -0.369 0.566 -0.034 -0.280 RESID 147 (R): -0.698 -0.064 0.354 0.328 -0.002 0.041 RESID 148 (S): 1.194 -0.435 0.068 1.811 ----- -0.322 RESID 149 (Y): 0.087 ----- -1.545 -1.090 0.383 -0.106 RESID 150 (R): 2.474 -0.510 -0.759 -0.370 -0.528 0.885 RESID 151 (Q): -0.072 -0.088 0.883 0.442 -0.068 -0.099 RESID 152 (L): 4.303 -0.545 1.428 0.625 -0.866 -0.177 RESID 153 (V): 4.083 -0.787 0.789 1.085 0.005 0.308 RESID 154 (D): 0.889 ----- 1.414 0.856 -0.085 0.286 RESID 155 (H): -1.536 ----- ----- 1.885 1.691 0.019 RESID 156 (H): -4.943 ----- ----- 1.843 -0.056 -0.301 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 99 Average Difference: -0.189 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 91 Average Difference: 0.062 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 100 Average Difference: 0.141 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.607 ppm Count: 106 Average Difference: -0.087 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 4.130 ppm Count: 99 Average Difference: -1.122 +/- 3.995 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 99 Average Difference: -0.039 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.737 1.167 RESID 48 (A): CB 19.222 19.222 19.148 0.074 RESID 49 (D): N 119.661 119.661 126.198 -6.537 RESID 49 (D): CA 54.277 54.277 53.793 0.484 RESID 49 (D): CB 41.062 41.062 39.295 1.767 RESID 49 (D): H 8.462 8.462 8.862 -0.400 RESID 51 (L): HA 4.052 4.052 3.944 0.108 RESID 51 (L): C 178.514 178.514 176.793 1.721 RESID 51 (L): CA 58.049 58.049 57.576 0.473 RESID 51 (L): CB 41.193 41.193 41.466 -0.273 RESID 52 (N): N 113.819 113.819 119.475 -5.656 RESID 52 (N): HA 4.835 4.835 4.643 0.192 RESID 52 (N): C 175.964 175.964 176.529 -0.565 RESID 52 (N): CA 54.096 54.096 55.347 -1.252 RESID 52 (N): CB 38.883 38.883 38.542 0.341 RESID 52 (N): H 7.853 7.853 8.554 -0.701 RESID 53 (S): N 114.357 114.357 115.376 -1.019 RESID 53 (S): CA 59.908 59.908 60.483 -0.575 RESID 53 (S): CB 64.395 64.395 63.202 1.193 RESID 53 (S): H 8.023 8.023 7.952 0.070 RESID 54 (F): N 121.037 121.037 119.030 2.007 RESID 54 (F): C 175.522 175.522 175.999 -0.477 RESID 54 (F): CA 58.064 58.064 57.042 1.022 RESID 54 (F): CB 43.053 43.053 43.425 -0.372 RESID 54 (F): H 7.731 7.731 7.692 0.039 RESID 55 (T): N 116.535 116.535 119.156 -2.621 RESID 55 (T): HA 4.654 4.654 4.716 -0.062 RESID 55 (T): C 173.301 173.301 173.254 0.047 RESID 55 (T): CA 61.420 61.420 61.239 0.181 RESID 55 (T): CB 71.388 71.388 71.070 0.318 RESID 55 (T): H 8.929 8.929 9.290 -0.361 RESID 56 (A): N 129.359 129.359 129.231 0.128 RESID 56 (A): HA 4.315 4.315 4.022 0.293 RESID 56 (A): C 178.305 178.305 177.775 0.530 RESID 56 (A): CA 52.871 52.871 52.134 0.737 RESID 56 (A): CB 19.324 19.324 18.801 0.523 RESID 56 (A): H 8.907 8.907 8.806 0.101 RESID 57 (G): N 106.331 106.331 110.900 -4.569 RESID 57 (G): CA 44.611 44.611 44.385 0.226 RESID 57 (G): H 7.978 7.978 8.408 -0.430 RESID 59 (P): HA 4.324 4.324 4.370 -0.046 RESID 59 (P): C 177.466 177.466 177.383 0.083 RESID 59 (P): CA 64.484 64.484 63.030 1.454 RESID 59 (P): CB 31.735 31.735 32.087 -0.352 RESID 60 (G): N 109.688 109.688 107.709 1.979 RESID 60 (G): C 173.555 173.555 172.862 0.693 RESID 60 (G): CA 45.541 45.541 44.929 0.612 RESID 60 (G): H 8.402 8.402 8.788 -0.386 RESID 61 (F): N 122.491 122.491 121.690 0.801 RESID 61 (F): C 175.146 175.146 174.528 0.618 RESID 61 (F): CA 58.282 58.282 57.096 1.186 RESID 61 (F): CB 38.699 38.699 41.469 -2.770 RESID 61 (F): H 7.957 7.957 7.190 0.767 RESID 62 (V): N 121.128 121.128 117.036 4.092 RESID 62 (V): HA 5.085 5.085 5.381 -0.296 RESID 62 (V): C 174.937 174.937 174.717 0.220 RESID 62 (V): CA 59.708 59.708 58.806 0.902 RESID 62 (V): CB 36.432 36.432 35.099 1.333 RESID 62 (V): H 7.994 7.994 8.950 -0.956 RESID 63 (L): N 124.386 124.386 122.537 1.849 RESID 63 (L): HA 3.316 3.316 4.363 -1.047 RESID 63 (L): C 175.278 175.278 176.548 -1.270 RESID 63 (L): CA 56.288 56.288 55.562 0.726 RESID 63 (L): CB 44.118 44.118 42.489 1.629 RESID 63 (L): H 7.572 7.572 8.618 -1.046 RESID 64 (D): N 126.746 126.746 129.710 -2.964 RESID 64 (D): C 177.801 177.801 176.657 1.144 RESID 64 (D): CA 51.721 51.721 54.002 -2.281 RESID 64 (D): CB 40.398 40.398 40.068 0.330 RESID 64 (D): H 8.552 8.552 8.450 0.102 RESID 65 (T): C 175.002 175.002 175.609 -0.607 RESID 65 (T): CB 67.919 67.919 68.537 -0.618 RESID 66 (Q): N 120.804 120.804 119.487 1.317 RESID 66 (Q): HA 3.877 3.877 4.170 -0.293 RESID 66 (Q): C 178.901 178.901 176.485 2.416 RESID 66 (Q): CA 59.416 59.416 57.793 1.623 RESID 66 (Q): CB 27.924 27.924 27.663 0.261 RESID 66 (Q): H 8.447 8.447 8.296 0.151 RESID 67 (A): N 121.267 121.267 122.064 -0.797 RESID 67 (A): HA 3.957 3.957 4.242 -0.285 RESID 67 (A): C 176.777 176.777 179.036 -2.259 RESID 67 (A): CA 54.324 54.324 53.879 0.445 RESID 67 (A): CB 18.620 18.620 19.057 -0.437 RESID 67 (A): H 7.791 7.791 7.481 0.310 RESID 68 (S): N 113.339 113.339 114.856 -1.517 RESID 68 (S): HA 4.061 4.061 4.092 -0.031 RESID 68 (S): C 175.875 175.875 176.401 -0.526 RESID 68 (S): CA 62.970 62.970 62.209 0.761 RESID 68 (S): CB 61.330 61.330 63.511 -2.182 RESID 68 (S): H 7.785 7.785 7.996 -0.211 RESID 69 (V): N 125.140 125.140 116.869 8.271 RESID 69 (V): HA 4.076 4.076 4.130 -0.054 RESID 69 (V): C 176.384 176.384 176.632 -0.248 RESID 69 (V): CA 65.731 65.731 64.318 1.413 RESID 69 (V): CB 31.489 31.489 31.457 0.031 RESID 69 (V): H 8.572 8.572 7.600 0.972 RESID 70 (S): N 116.704 116.704 113.481 3.223 RESID 70 (S): HA 4.229 4.229 4.214 0.015 RESID 70 (S): C 174.101 174.101 175.396 -1.295 RESID 70 (S): CA 61.627 61.627 59.357 2.270 RESID 70 (S): H 7.951 7.951 7.787 0.164 RESID 71 (N): N 117.576 117.576 117.197 0.379 RESID 71 (N): HA 4.802 4.802 4.694 0.108 RESID 71 (N): C 174.332 174.332 174.926 -0.594 RESID 71 (N): CA 52.439 52.439 52.800 -0.361 RESID 71 (N): CB 40.467 40.467 39.778 0.689 RESID 71 (N): H 7.131 7.131 7.516 -0.385 RESID 72 (G): N 103.925 103.925 105.424 -1.499 RESID 72 (G): C 174.710 174.710 173.483 1.227 RESID 72 (G): CA 44.549 44.549 44.529 0.020 RESID 72 (G): H 7.338 7.338 7.375 -0.037 RESID 73 (A): N 124.942 124.942 123.261 1.681 RESID 73 (A): HA 4.172 4.172 4.519 -0.347 RESID 73 (A): C 175.896 175.896 176.275 -0.379 RESID 73 (A): CA 52.673 52.673 51.995 0.678 RESID 73 (A): CB 20.056 20.056 20.066 -0.010 RESID 73 (A): H 8.032 8.032 7.665 0.367 RESID 74 (T): N 113.423 113.423 116.571 -3.148 RESID 74 (T): HA 4.678 4.678 4.553 0.125 RESID 74 (T): C 173.339 173.339 173.253 0.086 RESID 74 (T): CA 61.545 61.545 60.568 0.977 RESID 74 (T): CB 71.319 71.319 71.677 -0.358 RESID 74 (T): H 8.530 8.530 8.228 0.302 RESID 75 (F): N 128.180 128.180 129.346 -1.166 RESID 75 (F): HA 4.604 4.604 4.818 -0.214 RESID 75 (F): C 174.623 174.623 174.896 -0.273 RESID 75 (F): CA 57.616 57.616 57.486 0.130 RESID 75 (F): CB 38.675 38.675 38.893 -0.218 RESID 75 (F): H 9.146 9.146 9.112 0.034 RESID 76 (L): N 127.849 127.849 126.083 1.766 RESID 76 (L): HA 4.351 4.351 4.549 -0.198 RESID 76 (L): C 176.339 176.339 176.253 0.086 RESID 76 (L): CA 55.983 55.983 55.325 0.658 RESID 76 (L): CB 42.330 42.330 42.550 -0.219 RESID 76 (L): H 8.635 8.635 8.222 0.413 RESID 77 (E): N 115.131 115.131 120.209 -5.078 RESID 77 (E): HA 4.408 4.408 4.423 -0.015 RESID 77 (E): C 174.734 174.734 174.335 0.399 RESID 77 (E): CA 56.353 56.353 55.125 1.228 RESID 77 (E): CB 33.207 33.207 32.922 0.285 RESID 77 (E): H 7.252 7.252 7.535 -0.283 RESID 78 (S): N 118.016 118.016 119.417 -1.401 RESID 78 (S): HA 5.561 5.561 5.143 0.418 RESID 78 (S): C 171.968 171.968 172.859 -0.891 RESID 78 (S): CA 54.061 54.061 54.810 -0.750 RESID 78 (S): CB 64.074 64.074 63.408 0.666 RESID 78 (S): H 9.033 9.033 8.493 0.540 RESID 79 (P): CA 62.600 62.600 62.910 -0.310 RESID 79 (P): CB 32.410 32.410 32.369 0.041 RESID 80 (T): N 118.079 118.079 114.435 3.644 RESID 80 (T): HA 4.342 4.342 4.381 -0.039 RESID 80 (T): C 174.494 174.494 174.210 0.284 RESID 80 (T): CA 61.453 61.453 59.981 1.472 RESID 80 (T): CB 67.797 67.797 68.455 -0.658 RESID 80 (T): H 8.670 8.670 8.175 0.495 RESID 81 (V): N 117.395 117.395 118.177 -0.782 RESID 81 (V): HA 4.607 4.607 3.976 0.631 RESID 81 (V): C 175.518 175.518 175.470 0.048 RESID 81 (V): CA 59.114 59.114 62.539 -3.425 RESID 81 (V): CB 34.595 34.595 32.418 2.177 RESID 81 (V): H 7.448 7.448 7.508 -0.060 RESID 82 (R): N 117.852 117.852 119.697 -1.845 RESID 82 (R): HA 4.521 4.521 4.420 0.101 RESID 82 (R): C 176.992 176.992 176.522 0.470 RESID 82 (R): CA 56.385 56.385 56.630 -0.246 RESID 82 (R): CB 31.602 31.602 30.846 0.756 RESID 82 (R): H 8.710 8.710 8.686 0.024 RESID 83 (R): N 117.035 117.035 117.241 -0.206 RESID 83 (R): HA 5.322 5.322 4.944 0.378 RESID 83 (R): C 177.379 177.379 176.865 0.514 RESID 83 (R): CA 53.684 53.684 54.747 -1.063 RESID 83 (R): CB 33.041 33.041 33.566 -0.526 RESID 83 (R): H 7.292 7.292 7.716 -0.424 RESID 84 (G): N 114.911 114.911 109.815 5.096 RESID 84 (G): C 176.940 176.940 175.169 1.771 RESID 84 (G): CA 48.672 48.672 46.960 1.712 RESID 84 (G): H 9.255 9.255 8.707 0.548 RESID 85 (W): N 121.810 121.810 120.150 1.660 RESID 85 (W): HA 4.167 4.167 4.135 0.032 RESID 85 (W): C 178.272 178.272 178.199 0.073 RESID 85 (W): CA 60.045 60.045 59.956 0.089 RESID 85 (W): CB 29.217 29.217 29.192 0.025 RESID 85 (W): H 9.963 9.963 8.001 1.962 RESID 86 (D): N 116.400 116.400 119.471 -3.071 RESID 86 (D): HA 4.393 4.393 4.476 -0.083 RESID 86 (D): C 178.803 178.803 177.652 1.151 RESID 86 (D): CA 57.054 57.054 56.745 0.309 RESID 86 (D): CB 40.733 40.733 40.113 0.620 RESID 86 (D): H 6.934 6.934 8.019 -1.085 RESID 87 (C): N 122.454 122.454 119.696 2.758 RESID 87 (C): HA 4.250 4.250 4.260 -0.010 RESID 87 (C): C 174.956 174.956 176.583 -1.627 RESID 87 (C): CA 57.147 57.147 61.015 -3.868 RESID 87 (C): CB 37.485 37.485 26.458 11.027 RESID 87 (C): H 7.603 7.603 7.665 -0.062 RESID 88 (V): N 119.192 119.192 120.758 -1.566 RESID 88 (V): HA 2.458 2.458 3.433 -0.975 RESID 88 (V): C 177.413 177.413 177.031 0.382 RESID 88 (V): CA 66.976 66.976 65.183 1.792 RESID 88 (V): CB 30.242 30.242 31.109 -0.867 RESID 88 (V): H 7.192 7.192 7.416 -0.224 RESID 89 (R): N 118.185 118.185 118.611 -0.426 RESID 89 (R): HA 3.680 3.680 3.868 -0.188 RESID 89 (R): C 178.677 178.677 177.665 1.012 RESID 89 (R): CA 59.955 59.955 59.002 0.953 RESID 89 (R): CB 29.791 29.791 29.326 0.465 RESID 89 (R): H 7.971 7.971 7.417 0.554 RESID 90 (A): N 120.815 120.815 121.763 -0.948 RESID 90 (A): HA 4.075 4.075 4.151 -0.076 RESID 90 (A): C 177.416 177.416 178.523 -1.107 RESID 90 (A): CA 54.254 54.254 54.017 0.237 RESID 90 (A): CB 17.436 17.436 17.948 -0.512 RESID 90 (A): H 7.453 7.453 7.628 -0.175 RESID 91 (C): N 120.380 120.380 116.020 4.360 RESID 91 (C): HA 4.371 4.371 4.195 0.176 RESID 91 (C): C 176.654 176.654 175.844 0.810 RESID 91 (C): CA 57.695 57.695 61.626 -3.931 RESID 91 (C): CB 37.704 37.704 25.014 12.690 RESID 91 (C): H 7.944 7.944 7.516 0.428 RESID 92 (C): N 116.270 116.270 117.870 -1.600 RESID 92 (C): HA 4.404 4.404 4.509 -0.105 RESID 92 (C): C 175.628 175.628 176.455 -0.827 RESID 92 (C): CA 58.706 58.706 60.981 -2.275 RESID 92 (C): CB 42.149 42.149 27.050 15.099 RESID 92 (C): H 8.315 8.315 7.758 0.557 RESID 93 (T): N 107.283 107.283 111.524 -4.241 RESID 93 (T): HA 4.481 4.481 4.336 0.145 RESID 93 (T): C 173.606 173.606 175.398 -1.792 RESID 93 (T): CA 61.402 61.402 63.959 -2.557 RESID 93 (T): CB 69.046 69.046 69.246 -0.200 RESID 93 (T): H 7.445 7.445 7.630 -0.185 RESID 94 (T): N 121.432 121.432 121.581 -0.149 RESID 94 (T): HA 4.398 4.398 4.412 -0.014 RESID 94 (T): C 173.493 173.493 174.975 -1.482 RESID 94 (T): CA 62.726 62.726 62.992 -0.266 RESID 94 (T): CB 69.704 69.704 68.370 1.334 RESID 94 (T): H 7.553 7.553 7.951 -0.398 RESID 95 (Q): N 129.410 129.410 128.008 1.402 RESID 95 (Q): HA 3.944 3.944 3.983 -0.039 RESID 95 (Q): C 176.293 176.293 176.442 -0.149 RESID 95 (Q): CA 58.040 58.040 58.638 -0.598 RESID 95 (Q): CB 28.256 28.256 28.977 -0.721 RESID 95 (Q): H 8.812 8.812 8.918 -0.106 RESID 96 (N): N 115.015 115.015 114.432 0.583 RESID 96 (N): HA 4.199 4.199 4.828 -0.629 RESID 96 (N): C 172.260 172.260 173.739 -1.479 RESID 96 (N): CA 55.567 55.567 53.090 2.477 RESID 96 (N): CB 36.837 36.837 38.980 -2.143 RESID 96 (N): H 8.791 8.791 8.159 0.632 RESID 97 (C): N 115.830 115.830 121.056 -5.226 RESID 97 (C): HA 4.101 4.101 4.427 -0.326 RESID 97 (C): C 175.025 175.025 173.618 1.407 RESID 97 (C): CA 58.148 58.148 59.913 -1.765 RESID 97 (C): CB 43.234 43.234 27.237 15.997 RESID 97 (C): H 7.651 7.651 7.830 -0.179 RESID 98 (N): N 125.148 125.148 124.411 0.737 RESID 98 (N): HA 5.133 5.133 5.092 0.041 RESID 98 (N): C 171.892 171.892 174.255 -2.363 RESID 98 (N): CA 53.194 53.194 53.480 -0.286 RESID 98 (N): CB 39.948 39.948 41.645 -1.697 RESID 98 (N): H 8.736 8.736 8.524 0.212 RESID 99 (L): N 120.898 120.898 121.502 -0.604 RESID 99 (L): C 173.084 173.084 174.046 -0.962 RESID 99 (L): CA 56.120 56.120 53.888 2.232 RESID 99 (L): CB 44.328 44.328 45.412 -1.084 RESID 99 (L): H 8.200 8.200 8.057 0.143 RESID 100 (A): N 128.085 128.085 130.179 -2.094 RESID 100 (A): C 174.938 174.938 175.484 -0.546 RESID 100 (A): CA 49.747 49.747 50.562 -0.815 RESID 100 (A): CB 20.714 20.714 20.073 0.641 RESID 100 (A): H 9.156 9.156 9.189 -0.033 RESID 101 (L): N 128.723 128.723 127.839 0.884 RESID 101 (L): HA 5.142 5.142 5.395 -0.253 RESID 101 (L): C 174.379 174.379 175.326 -0.947 RESID 101 (L): CA 53.853 53.853 54.576 -0.723 RESID 101 (L): CB 45.307 45.307 44.824 0.483 RESID 101 (L): H 9.578 9.578 8.716 0.862 RESID 102 (V): N 119.417 119.417 120.529 -1.112 RESID 102 (V): HA 5.528 5.528 5.316 0.212 RESID 102 (V): C 173.660 173.660 174.127 -0.467 RESID 102 (V): CA 58.620 58.620 59.175 -0.555 RESID 102 (V): CB 34.273 34.273 36.048 -1.775 RESID 102 (V): H 9.297 9.297 9.399 -0.102 RESID 103 (E): N 124.427 124.427 124.713 -0.286 RESID 103 (E): HA 3.865 3.865 4.598 -0.733 RESID 103 (E): C 176.319 176.319 175.481 0.838 RESID 103 (E): CA 54.101 54.101 54.743 -0.642 RESID 103 (E): CB 32.201 32.201 31.817 0.384 RESID 103 (E): H 7.749 7.749 8.451 -0.702 RESID 104 (L): N 127.294 127.294 125.885 1.409 RESID 104 (L): HA 4.320 4.320 4.558 -0.238 RESID 104 (L): C 176.593 176.593 177.816 -1.223 RESID 104 (L): CA 56.084 56.084 53.178 2.906 RESID 104 (L): CB 42.391 42.391 42.645 -0.254 RESID 104 (L): H 8.323 8.323 8.270 0.053 RESID 105 (Q): N 121.361 121.361 114.174 7.187 RESID 105 (Q): C 172.868 172.868 174.023 -1.155 RESID 105 (Q): CA 53.406 53.406 56.230 -2.824 RESID 105 (Q): CB 29.729 29.729 26.355 3.374 RESID 105 (Q): H 8.095 8.095 8.159 -0.064 RESID 106 (P): HA 4.409 4.409 4.431 -0.022 RESID 106 (P): C 177.770 177.770 176.769 1.001 RESID 106 (P): CA 64.485 64.485 64.563 -0.078 RESID 106 (P): CB 31.768 31.768 32.111 -0.343 RESID 107 (D): N 116.484 116.484 115.114 1.370 RESID 107 (D): HA 4.440 4.440 4.560 -0.120 RESID 107 (D): C 176.749 176.749 176.144 0.605 RESID 107 (D): CA 55.455 55.455 55.604 -0.149 RESID 107 (D): CB 39.888 39.888 40.580 -0.691 RESID 107 (D): H 8.638 8.638 8.409 0.229 RESID 108 (R): N 117.895 117.895 120.273 -2.378 RESID 108 (R): HA 4.490 4.490 4.644 -0.154 RESID 108 (R): C 176.111 176.111 177.074 -0.963 RESID 108 (R): CA 55.265 55.265 55.259 0.006 RESID 108 (R): CB 31.076 31.076 30.770 0.306 RESID 108 (R): H 7.905 7.905 8.344 -0.439 RESID 109 (G): N 108.307 108.307 107.030 1.277 RESID 109 (G): C 173.949 173.949 173.457 0.492 RESID 109 (G): CA 44.551 44.551 44.939 -0.388 RESID 109 (G): H 7.753 7.753 8.068 -0.315 RESID 110 (E): N 120.035 120.035 122.116 -2.081 RESID 110 (E): HA 4.091 4.091 4.348 -0.257 RESID 110 (E): C 177.045 177.045 176.542 0.503 RESID 110 (E): CA 58.282 58.282 56.156 2.126 RESID 110 (E): CB 29.673 29.673 31.037 -1.363 RESID 110 (E): H 8.509 8.509 8.646 -0.137 RESID 111 (D): N 121.160 121.160 121.652 -0.492 RESID 111 (D): HA 4.570 4.570 4.473 0.097 RESID 111 (D): C 175.089 175.089 175.749 -0.660 RESID 111 (D): CA 54.591 54.591 56.587 -1.996 RESID 111 (D): CB 42.432 42.432 40.892 1.540 RESID 111 (D): H 8.916 8.916 8.595 0.321 RESID 112 (A): N 122.130 122.130 119.097 3.033 RESID 112 (A): C 178.120 178.120 176.387 1.733 RESID 112 (A): CA 53.259 53.259 50.918 2.341 RESID 112 (A): CB 19.770 19.770 20.696 -0.926 RESID 112 (A): H 7.361 7.361 7.559 -0.198 RESID 113 (I): N 113.780 113.780 114.015 -0.235 RESID 113 (I): HA 4.886 4.886 4.872 0.014 RESID 113 (I): C 174.258 174.258 174.914 -0.656 RESID 113 (I): CA 59.512 59.512 59.320 0.192 RESID 113 (I): CB 41.848 41.848 41.918 -0.070 RESID 113 (I): H 7.667 7.667 8.375 -0.708 RESID 114 (A): N 122.673 122.673 124.905 -2.232 RESID 114 (A): C 176.984 176.984 176.793 0.191 RESID 114 (A): CA 51.564 51.564 53.141 -1.577 RESID 114 (A): CB 20.582 20.582 19.713 0.869 RESID 114 (A): H 8.904 8.904 9.012 -0.108 RESID 115 (A): N 116.486 116.486 117.065 -0.579 RESID 115 (A): HA 4.355 4.355 4.445 -0.090 RESID 115 (A): C 174.138 174.138 174.196 -0.058 RESID 115 (A): CA 52.320 52.320 50.947 1.373 RESID 115 (A): CB 22.983 22.983 21.388 1.595 RESID 115 (A): H 7.182 7.182 7.284 -0.102 RESID 116 (C): N 120.099 120.099 120.118 -0.019 RESID 116 (C): HA 5.331 5.331 5.295 0.036 RESID 116 (C): C 176.609 176.609 172.623 3.986 RESID 116 (C): CA 53.949 53.949 56.126 -2.177 RESID 116 (C): CB 40.384 40.384 28.739 11.645 RESID 116 (C): H 8.298 8.298 7.885 0.413 RESID 117 (F): N 126.406 126.406 126.209 0.197 RESID 117 (F): HA 5.199 5.199 5.168 0.031 RESID 117 (F): C 173.385 173.385 174.454 -1.069 RESID 117 (F): CA 56.254 56.254 56.179 0.075 RESID 117 (F): CB 41.681 41.681 41.239 0.443 RESID 117 (F): H 9.712 9.712 9.160 0.552 RESID 118 (L): N 122.119 122.119 124.038 -1.919 RESID 118 (L): HA 5.166 5.166 5.511 -0.345 RESID 118 (L): C 175.097 175.097 176.209 -1.112 RESID 118 (L): CA 53.904 53.904 54.088 -0.184 RESID 118 (L): CB 42.298 42.298 43.523 -1.225 RESID 118 (L): H 8.719 8.719 9.234 -0.515 RESID 119 (I): N 125.324 125.324 122.467 2.857 RESID 119 (I): HA 4.877 4.877 4.970 -0.093 RESID 119 (I): C 173.825 173.825 175.345 -1.520 RESID 119 (I): CA 59.107 59.107 60.036 -0.929 RESID 119 (I): CB 41.510 41.510 42.302 -0.792 RESID 119 (I): H 8.986 8.986 8.969 0.017 RESID 120 (N): N 121.534 121.534 124.395 -2.861 RESID 120 (N): HA 5.390 5.390 4.794 0.596 RESID 120 (N): C 176.098 176.098 176.156 -0.058 RESID 120 (N): CA 51.457 51.457 54.903 -3.446 RESID 120 (N): CB 39.918 39.918 38.861 1.057 RESID 120 (N): H 8.694 8.694 9.069 -0.375 RESID 121 (C): N 122.779 122.779 116.980 5.799 RESID 121 (C): HA 4.483 4.483 4.194 0.289 RESID 121 (C): C 173.195 173.195 173.404 -0.209 RESID 121 (C): CA 55.764 55.764 59.582 -3.818 RESID 121 (C): CB 41.707 41.707 25.905 15.802 RESID 121 (C): H 10.668 10.668 8.587 2.081 RESID 122 (L): N 121.063 121.063 117.303 3.760 RESID 122 (L): HA 5.365 5.365 5.515 -0.150 RESID 122 (L): C 176.743 176.743 175.862 0.881 RESID 122 (L): CA 53.664 53.664 53.057 0.607 RESID 122 (L): CB 44.234 44.234 45.290 -1.056 RESID 122 (L): H 8.256 8.256 7.374 0.882 RESID 123 (Y): N 123.081 123.081 123.633 -0.552 RESID 123 (Y): HA 4.043 4.043 4.770 -0.727 RESID 123 (Y): C 173.633 173.633 174.821 -1.188 RESID 123 (Y): CA 57.888 57.888 57.999 -0.111 RESID 123 (Y): CB 41.081 41.081 41.639 -0.558 RESID 123 (Y): H 8.990 8.990 8.974 0.016 RESID 124 (E): N 128.742 128.742 126.380 2.362 RESID 124 (E): HA 3.550 3.550 3.707 -0.157 RESID 124 (E): C 174.835 174.835 175.510 -0.675 RESID 124 (E): CA 57.632 57.632 57.389 0.243 RESID 124 (E): CB 26.895 26.895 27.190 -0.295 RESID 124 (E): H 9.135 9.135 8.808 0.327 RESID 125 (Q): N 108.066 108.066 109.011 -0.945 RESID 125 (Q): HA 3.721 3.721 3.843 -0.122 RESID 125 (Q): C 174.627 174.627 174.577 0.050 RESID 125 (Q): CA 58.039 58.039 57.769 0.270 RESID 125 (Q): CB 27.328 27.328 27.696 -0.368 RESID 125 (Q): H 8.390 8.390 8.432 -0.042 RESID 126 (N): N 118.528 118.528 117.646 0.882 RESID 126 (N): C 173.713 173.713 174.915 -1.202 RESID 126 (N): CA 52.189 52.189 52.255 -0.066 RESID 126 (N): CB 40.801 40.801 39.929 0.872 RESID 126 (N): H 8.092 8.092 7.917 0.175 RESID 127 (F): N 124.680 124.680 122.152 2.528 RESID 127 (F): HA 5.037 5.037 4.805 0.232 RESID 127 (F): C 177.125 177.125 176.630 0.495 RESID 127 (F): CA 58.413 58.413 56.754 1.659 RESID 127 (F): CB 39.244 39.244 37.855 1.389 RESID 127 (F): H 9.026 9.026 8.898 0.128 RESID 128 (V): N 119.455 119.455 117.760 1.695 RESID 128 (V): C 175.886 175.886 175.855 0.031 RESID 128 (V): CA 60.919 60.919 62.162 -1.243 RESID 128 (V): CB 33.194 33.194 31.251 1.943 RESID 128 (V): H 8.364 8.364 7.692 0.672 RESID 129 (C): N 116.130 116.130 120.108 -3.978 RESID 129 (C): HA 3.477 3.477 3.798 -0.321 RESID 129 (C): C 170.569 170.569 174.525 -3.956 RESID 129 (C): CA 56.150 56.150 59.747 -3.597 RESID 129 (C): CB 44.617 44.617 25.740 18.877 RESID 129 (C): H 5.390 5.390 7.270 -1.880 RESID 130 (K): N 120.071 120.071 126.248 -6.177 RESID 130 (K): HA 4.561 4.561 4.413 0.148 RESID 130 (K): C 176.853 176.853 174.699 2.154 RESID 130 (K): CA 53.887 53.887 54.052 -0.165 RESID 130 (K): CB 35.642 35.642 34.415 1.227 RESID 130 (K): H 8.066 8.066 8.509 -0.443 RESID 131 (F): N 118.415 118.415 120.100 -1.685 RESID 131 (F): HA 4.607 4.607 5.414 -0.807 RESID 131 (F): C 174.013 174.013 174.984 -0.971 RESID 131 (F): CA 57.711 57.711 56.613 1.098 RESID 131 (F): CB 44.080 44.080 43.711 0.369 RESID 131 (F): H 8.714 8.714 8.375 0.339 RESID 132 (A): N 124.209 124.209 123.097 1.112 RESID 132 (A): HA 4.617 4.617 5.061 -0.444 RESID 132 (A): C 174.352 174.352 174.342 0.010 RESID 132 (A): CA 51.441 51.441 49.500 1.941 RESID 132 (A): CB 20.464 20.464 20.964 -0.500 RESID 132 (A): H 9.295 9.295 9.083 0.212 RESID 133 (P): HA 4.883 4.883 5.463 -0.580 RESID 133 (P): C 173.923 173.923 176.593 -2.670 RESID 133 (P): CA 63.071 63.071 62.594 0.477 RESID 133 (P): CB 31.603 31.603 32.563 -0.960 RESID 134 (R): N 126.071 126.071 124.487 1.584 RESID 134 (R): HA 4.255 4.255 4.665 -0.410 RESID 134 (R): C 177.065 177.065 176.117 0.948 RESID 134 (R): CA 57.164 57.164 54.705 2.459 RESID 134 (R): CB 32.183 32.183 31.821 0.362 RESID 134 (R): H 8.672 8.672 8.244 0.428 RESID 135 (E): N 125.683 125.683 120.380 5.303 RESID 135 (E): HA 4.353 4.353 4.455 -0.102 RESID 135 (E): C 178.081 178.081 177.282 0.799 RESID 135 (E): CA 57.651 57.651 57.302 0.349 RESID 135 (E): CB 29.996 29.996 30.330 -0.334 RESID 135 (E): H 8.603 8.603 8.876 -0.273 RESID 136 (G): N 110.031 110.031 107.453 2.578 RESID 136 (G): C 173.079 173.079 172.285 0.794 RESID 136 (G): CA 45.778 45.778 44.652 1.126 RESID 136 (G): H 9.036 9.036 8.234 0.802 RESID 137 (F): HA 5.675 5.675 5.702 -0.027 RESID 137 (F): C 174.936 174.936 174.200 0.736 RESID 137 (F): CA 56.084 56.084 55.975 0.109 RESID 137 (F): CB 44.696 44.696 43.237 1.459 RESID 138 (I): N 117.417 117.417 114.284 3.133 RESID 138 (I): HA 4.507 4.507 4.656 -0.149 RESID 138 (I): C 173.858 173.858 173.396 0.462 RESID 138 (I): CA 60.620 60.620 59.932 0.688 RESID 138 (I): CB 42.597 42.597 41.370 1.227 RESID 138 (I): H 8.777 8.777 9.116 -0.339 RESID 139 (N): N 117.201 117.201 116.937 0.264 RESID 139 (N): HA 6.059 6.059 5.586 0.473 RESID 139 (N): C 173.721 173.721 174.264 -0.543 RESID 139 (N): CA 50.230 50.230 51.816 -1.586 RESID 139 (N): CB 43.861 43.861 42.416 1.445 RESID 139 (N): H 8.872 8.872 8.443 0.429 RESID 140 (Y): N 123.991 123.991 120.227 3.764 RESID 140 (Y): HA 5.178 5.178 4.796 0.382 RESID 140 (Y): C 174.791 174.791 175.313 -0.522 RESID 140 (Y): CA 57.072 57.072 58.494 -1.422 RESID 140 (Y): CB 41.670 41.670 39.675 1.995 RESID 140 (Y): H 9.526 9.526 8.640 0.886 RESID 141 (L): N 122.779 122.779 120.317 2.462 RESID 141 (L): C 175.404 175.404 177.667 -2.263 RESID 141 (L): CA 55.103 55.103 52.808 2.295 RESID 141 (L): CB 45.161 45.161 45.852 -0.692 RESID 141 (L): H 9.010 9.010 9.166 -0.156 RESID 142 (T): N 113.189 113.189 111.612 1.577 RESID 142 (T): HA 4.061 4.061 4.312 -0.251 RESID 142 (T): C 175.940 175.940 176.299 -0.359 RESID 142 (T): CA 61.389 61.389 61.098 0.291 RESID 142 (T): CB 69.779 69.779 70.441 -0.661 RESID 142 (T): H 7.737 7.737 8.159 -0.422 RESID 143 (R): N 120.975 120.975 121.642 -0.667 RESID 143 (R): HA 3.938 3.938 4.041 -0.103 RESID 143 (R): C 178.690 178.690 176.811 1.879 RESID 143 (R): CA 59.748 59.748 58.419 1.329 RESID 143 (R): CB 30.145 30.145 29.396 0.749 RESID 143 (R): H 8.149 8.149 8.616 -0.467 RESID 144 (E): N 116.997 116.997 118.228 -1.231 RESID 144 (E): HA 4.109 4.109 4.342 -0.233 RESID 144 (E): C 178.442 178.442 177.242 1.200 RESID 144 (E): CA 59.863 59.863 57.581 2.283 RESID 144 (E): CB 29.582 29.582 30.141 -0.559 RESID 144 (E): H 8.622 8.622 7.498 1.124 RESID 145 (V): N 111.213 111.213 119.820 -8.607 RESID 145 (V): HA 4.411 4.411 3.781 0.630 RESID 145 (V): C 176.965 176.965 176.334 0.631 RESID 145 (V): CA 62.594 62.594 63.362 -0.768 RESID 145 (V): CB 32.082 32.082 32.187 -0.105 RESID 145 (V): H 7.227 7.227 7.867 -0.640 RESID 146 (Y): N 123.512 123.512 121.073 2.439 RESID 146 (Y): HA 3.880 3.880 3.981 -0.101 RESID 146 (Y): C 176.377 176.377 176.787 -0.410 RESID 146 (Y): CA 62.537 62.537 61.844 0.693 RESID 146 (Y): CB 38.339 38.339 38.452 -0.113 RESID 146 (Y): H 8.492 8.492 8.686 -0.194 RESID 147 (R): N 116.680 116.680 117.281 -0.601 RESID 147 (R): HA 3.814 3.814 3.953 -0.139 RESID 147 (R): C 178.858 178.858 177.998 0.860 RESID 147 (R): CA 59.696 59.696 59.313 0.383 RESID 147 (R): CB 29.665 29.665 29.748 -0.083 RESID 147 (R): H 8.053 8.053 8.097 -0.044 RESID 148 (S): N 115.306 115.306 113.801 1.505 RESID 148 (S): HA 3.998 3.998 4.591 -0.593 RESID 148 (S): C 175.786 175.786 175.306 0.480 RESID 148 (S): CA 62.006 62.006 60.063 1.943 RESID 148 (S): H 7.139 7.139 7.411 -0.272 RESID 149 (Y): N 123.207 123.207 122.840 0.367 RESID 149 (Y): C 175.831 175.831 177.708 -1.877 RESID 149 (Y): CA 60.600 60.600 61.383 -0.783 RESID 149 (Y): CB 38.781 38.781 38.339 0.442 RESID 149 (Y): H 7.253 7.253 7.532 -0.279 RESID 150 (R): N 118.708 118.708 118.006 0.702 RESID 150 (R): HA 3.346 3.346 3.848 -0.502 RESID 150 (R): C 177.644 177.644 177.956 -0.312 RESID 150 (R): CA 57.323 57.323 57.724 -0.401 RESID 150 (R): CB 28.854 28.854 29.202 -0.348 RESID 150 (R): H 8.441 8.441 7.592 0.849 RESID 151 (Q): N 116.551 116.551 114.615 1.936 RESID 151 (Q): HA 3.957 3.957 4.049 -0.092 RESID 151 (Q): C 177.987 177.987 176.804 1.183 RESID 151 (Q): CA 58.341 58.341 57.793 0.548 RESID 151 (Q): CB 28.464 28.464 28.639 -0.175 RESID 151 (Q): H 7.332 7.332 7.485 -0.153 RESID 152 (L): N 118.877 118.877 114.102 4.775 RESID 152 (L): HA 4.179 4.179 4.555 -0.376 RESID 152 (L): C 179.070 179.070 177.209 1.861 RESID 152 (L): CA 57.082 57.082 55.401 1.681 RESID 152 (L): CB 41.688 41.688 42.174 -0.486 RESID 152 (L): H 7.106 7.106 7.271 -0.165 RESID 153 (V): N 119.076 119.076 114.135 4.941 RESID 153 (V): HA 2.860 2.860 4.035 -1.175 RESID 153 (V): C 177.421 177.421 176.140 1.281 RESID 153 (V): CA 64.583 64.583 62.148 2.435 RESID 153 (V): CB 31.518 31.518 33.100 -1.583 RESID 153 (V): H 7.427 7.427 7.135 0.292 RESID 154 (D): N 119.888 119.888 122.687 -2.799 RESID 154 (D): C 177.422 177.422 175.950 1.472 RESID 154 (D): CA 56.071 56.071 54.719 1.352 RESID 154 (D): CB 40.349 40.349 41.720 -1.371 RESID 154 (D): H 7.930 7.930 7.611 0.319 RESID 155 (H): N 117.821 117.821 119.578 -1.757 RESID 155 (H): CA 57.756 57.756 54.960 2.796 RESID 155 (H): CB 30.180 30.180 32.493 -2.313 RESID 155 (H): H 7.680 7.680 8.542 -0.862 RESID 156 (H): N 119.180 119.180 119.892 -0.712 RESID 156 (H): CA 57.931 57.931 57.040 0.891 RESID 156 (H): CB 30.300 30.300 30.129 0.171 RESID 156 (H): H 7.868 7.868 8.527 -0.659 N HA C CA CB H RESID 49 (D): -6.537 ----- ----- 0.484 1.767 -0.400 RESID 51 (L): ----- 0.108 1.721 0.473 -0.273 ----- RESID 52 (N): -5.656 0.192 -0.565 -1.252 0.341 -0.701 RESID 53 (S): -1.019 ----- ----- -0.575 1.193 0.070 RESID 54 (F): 2.007 ----- -0.477 1.022 -0.372 0.039 RESID 55 (T): -2.621 -0.062 0.047 0.181 0.318 -0.361 RESID 56 (A): 0.128 0.293 0.530 0.737 0.523 0.101 RESID 57 (G): -4.569 ----- ----- 0.226 ----- -0.430 RESID 59 (P): ----- -0.046 0.083 1.454 -0.352 ----- RESID 60 (G): 1.979 ----- 0.693 0.612 ----- -0.386 RESID 61 (F): 0.801 ----- 0.618 1.186 -2.770 0.767 RESID 62 (V): 4.092 -0.296 0.220 0.902 1.333 -0.956 RESID 63 (L): 1.849 -1.047 -1.270 0.726 1.629 -1.046 RESID 64 (D): -2.964 ----- 1.144 -2.281 0.330 0.102 RESID 65 (T): ----- ----- -0.607 ----- -0.618 ----- RESID 66 (Q): 1.317 -0.293 2.416 1.623 0.261 0.151 RESID 67 (A): -0.797 -0.285 -2.259 0.445 -0.437 0.310 RESID 68 (S): -1.517 -0.031 -0.526 0.761 -2.182 -0.211 RESID 69 (V): 8.271 -0.054 -0.248 1.413 0.031 0.972 RESID 70 (S): 3.223 0.015 -1.295 2.270 ----- 0.164 RESID 71 (N): 0.379 0.108 -0.594 -0.361 0.689 -0.385 RESID 72 (G): -1.499 ----- 1.227 0.020 ----- -0.037 RESID 73 (A): 1.681 -0.347 -0.379 0.678 -0.010 0.367 RESID 74 (T): -3.148 0.125 0.086 0.977 -0.358 0.302 RESID 75 (F): -1.166 -0.214 -0.273 0.130 -0.218 0.034 RESID 76 (L): 1.766 -0.198 0.086 0.658 -0.219 0.413 RESID 77 (E): -5.078 -0.015 0.399 1.228 0.285 -0.283 RESID 78 (S): -1.401 0.418 -0.891 -0.750 0.666 0.540 RESID 79 (P): ----- ----- ----- -0.310 0.041 ----- RESID 80 (T): 3.644 -0.039 0.284 1.472 -0.658 0.495 RESID 81 (V): -0.782 0.631 0.048 -3.425 2.177 -0.060 RESID 82 (R): -1.845 0.101 0.470 -0.246 0.756 0.024 RESID 83 (R): -0.206 0.378 0.514 -1.063 -0.526 -0.424 RESID 84 (G): 5.096 ----- 1.771 1.712 ----- 0.548 RESID 85 (W): 1.660 0.032 0.073 0.089 0.025 1.962 RESID 86 (D): -3.071 -0.083 1.151 0.309 0.620 -1.085 RESID 87 (C): 2.758 -0.010 -1.627 -3.868 11.027 -0.062 RESID 88 (V): -1.566 -0.975 0.382 1.792 -0.867 -0.224 RESID 89 (R): -0.426 -0.188 1.012 0.953 0.465 0.554 RESID 90 (A): -0.948 -0.076 -1.107 0.237 -0.512 -0.175 RESID 91 (C): 4.360 0.176 0.810 -3.931 12.690 0.428 RESID 92 (C): -1.600 -0.105 -0.827 -2.275 15.099 0.557 RESID 93 (T): -4.241 0.145 -1.792 -2.557 -0.200 -0.185 RESID 94 (T): -0.149 -0.014 -1.482 -0.266 1.334 -0.398 RESID 95 (Q): 1.402 -0.039 -0.149 -0.598 -0.721 -0.106 RESID 96 (N): 0.583 -0.629 -1.479 2.477 -2.143 0.632 RESID 97 (C): -5.226 -0.326 1.407 -1.765 15.997 -0.179 RESID 98 (N): 0.737 0.041 -2.363 -0.286 -1.697 0.212 RESID 99 (L): -0.604 ----- -0.962 2.232 -1.084 0.143 RESID 100 (A): -2.094 ----- -0.546 -0.815 0.641 -0.033 RESID 101 (L): 0.884 -0.253 -0.947 -0.723 0.483 0.862 RESID 102 (V): -1.112 0.212 -0.467 -0.555 -1.775 -0.102 RESID 103 (E): -0.286 -0.733 0.838 -0.642 0.384 -0.702 RESID 104 (L): 1.409 -0.238 -1.223 2.906 -0.254 0.053 RESID 105 (Q): 7.187 ----- -1.155 -2.824 3.374 -0.064 RESID 106 (P): ----- -0.022 1.001 -0.078 -0.343 ----- RESID 107 (D): 1.370 -0.120 0.605 -0.149 -0.691 0.229 RESID 108 (R): -2.378 -0.154 -0.963 0.006 0.306 -0.439 RESID 109 (G): 1.277 ----- 0.492 -0.388 ----- -0.315 RESID 110 (E): -2.081 -0.257 0.503 2.126 -1.363 -0.137 RESID 111 (D): -0.492 0.097 -0.660 -1.996 1.540 0.321 RESID 112 (A): 3.033 ----- 1.733 2.341 -0.926 -0.198 RESID 113 (I): -0.235 0.014 -0.656 0.192 -0.070 -0.708 RESID 114 (A): -2.232 ----- 0.191 -1.577 0.869 -0.108 RESID 115 (A): -0.579 -0.090 -0.058 1.373 1.595 -0.102 RESID 116 (C): -0.019 0.036 3.986 -2.177 11.645 0.413 RESID 117 (F): 0.197 0.031 -1.069 0.075 0.443 0.552 RESID 118 (L): -1.919 -0.345 -1.112 -0.184 -1.225 -0.515 RESID 119 (I): 2.857 -0.093 -1.520 -0.929 -0.792 0.017 RESID 120 (N): -2.861 0.596 -0.058 -3.446 1.057 -0.375 RESID 121 (C): 5.799 0.289 -0.209 -3.818 15.802 2.081 RESID 122 (L): 3.760 -0.150 0.881 0.607 -1.056 0.882 RESID 123 (Y): -0.552 -0.727 -1.188 -0.111 -0.558 0.016 RESID 124 (E): 2.362 -0.157 -0.675 0.243 -0.295 0.327 RESID 125 (Q): -0.945 -0.122 0.050 0.270 -0.368 -0.042 RESID 126 (N): 0.882 ----- -1.202 -0.066 0.872 0.175 RESID 127 (F): 2.528 0.232 0.495 1.659 1.389 0.128 RESID 128 (V): 1.695 ----- 0.031 -1.243 1.943 0.672 RESID 129 (C): -3.978 -0.321 -3.956 -3.597 18.877 -1.880 RESID 130 (K): -6.177 0.148 2.154 -0.165 1.227 -0.443 RESID 131 (F): -1.685 -0.807 -0.971 1.098 0.369 0.339 RESID 132 (A): 1.112 -0.444 0.010 1.941 -0.500 0.212 RESID 133 (P): ----- -0.580 -2.670 0.477 -0.960 ----- RESID 134 (R): 1.584 -0.410 0.948 2.459 0.362 0.428 RESID 135 (E): 5.303 -0.102 0.799 0.349 -0.334 -0.273 RESID 136 (G): 2.578 ----- 0.794 1.126 ----- 0.802 RESID 137 (F): ----- -0.027 0.736 0.109 1.459 ----- RESID 138 (I): 3.133 -0.149 0.462 0.688 1.227 -0.339 RESID 139 (N): 0.264 0.473 -0.543 -1.586 1.445 0.429 RESID 140 (Y): 3.764 0.382 -0.522 -1.422 1.995 0.886 RESID 141 (L): 2.462 ----- -2.263 2.295 -0.692 -0.156 RESID 142 (T): 1.577 -0.251 -0.359 0.291 -0.661 -0.422 RESID 143 (R): -0.667 -0.103 1.879 1.329 0.749 -0.467 RESID 144 (E): -1.231 -0.233 1.200 2.283 -0.559 1.124 RESID 145 (V): -8.607 0.630 0.631 -0.768 -0.105 -0.640 RESID 146 (Y): 2.439 -0.101 -0.410 0.693 -0.113 -0.194 RESID 147 (R): -0.601 -0.139 0.860 0.383 -0.083 -0.044 RESID 148 (S): 1.505 -0.593 0.480 1.943 ----- -0.272 RESID 149 (Y): 0.367 ----- -1.877 -0.783 0.442 -0.279 RESID 150 (R): 0.702 -0.502 -0.312 -0.401 -0.348 0.849 RESID 151 (Q): 1.936 -0.092 1.183 0.548 -0.175 -0.153 RESID 152 (L): 4.775 -0.376 1.861 1.681 -0.486 -0.165 RESID 153 (V): 4.941 -1.175 1.281 2.435 -1.583 0.292 RESID 154 (D): -2.799 ----- 1.472 1.352 -1.371 0.319 RESID 155 (H): -1.757 ----- ----- 2.796 -2.313 -0.862 RESID 156 (H): -0.712 ----- ----- 0.891 0.171 -0.659 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 99 Average Difference: -0.169 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 91 Average Difference: 0.076 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 100 Average Difference: 0.040 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 106 Average Difference: -0.126 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 4.035 ppm Count: 99 Average Difference: -1.052 +/- 3.916 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 99 Average Difference: -0.031 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.847 0.057 RESID 48 (A): CB 19.222 19.222 18.062 1.160 RESID 49 (D): N 119.661 119.661 118.597 1.064 RESID 49 (D): CA 54.277 54.277 54.199 0.078 RESID 49 (D): CB 41.062 41.062 41.737 -0.675 RESID 49 (D): H 8.462 8.462 7.992 0.470 RESID 51 (L): HA 4.052 4.052 4.004 0.048 RESID 51 (L): C 178.514 178.514 178.192 0.322 RESID 51 (L): CA 58.049 58.049 57.089 0.960 RESID 51 (L): CB 41.193 41.193 40.314 0.879 RESID 52 (N): N 113.819 113.819 118.839 -5.020 RESID 52 (N): HA 4.835 4.835 4.581 0.254 RESID 52 (N): C 175.964 175.964 175.920 0.044 RESID 52 (N): CA 54.096 54.096 55.302 -1.206 RESID 52 (N): CB 38.883 38.883 39.060 -0.177 RESID 52 (N): H 7.853 7.853 8.274 -0.421 RESID 53 (S): N 114.357 114.357 112.634 1.723 RESID 53 (S): CA 59.908 59.908 59.003 0.905 RESID 53 (S): CB 64.395 64.395 63.977 0.418 RESID 53 (S): H 8.023 8.023 7.846 0.177 RESID 54 (F): N 121.037 121.037 120.657 0.380 RESID 54 (F): C 175.522 175.522 175.646 -0.124 RESID 54 (F): CA 58.064 58.064 57.153 0.911 RESID 54 (F): CB 43.053 43.053 43.442 -0.389 RESID 54 (F): H 7.731 7.731 7.731 0.000 RESID 55 (T): N 116.535 116.535 118.464 -1.929 RESID 55 (T): HA 4.654 4.654 4.681 -0.027 RESID 55 (T): C 173.301 173.301 173.238 0.063 RESID 55 (T): CA 61.420 61.420 61.168 0.252 RESID 55 (T): CB 71.388 71.388 71.201 0.187 RESID 55 (T): H 8.929 8.929 9.311 -0.382 RESID 56 (A): N 129.359 129.359 128.801 0.558 RESID 56 (A): HA 4.315 4.315 4.081 0.234 RESID 56 (A): C 178.305 178.305 177.069 1.236 RESID 56 (A): CA 52.871 52.871 51.671 1.200 RESID 56 (A): CB 19.324 19.324 19.345 -0.021 RESID 56 (A): H 8.907 8.907 8.690 0.217 RESID 57 (G): N 106.331 106.331 109.800 -3.469 RESID 57 (G): CA 44.611 44.611 43.663 0.948 RESID 57 (G): H 7.978 7.978 8.151 -0.173 RESID 59 (P): HA 4.324 4.324 4.327 -0.003 RESID 59 (P): C 177.466 177.466 177.416 0.050 RESID 59 (P): CA 64.484 64.484 63.035 1.449 RESID 59 (P): CB 31.735 31.735 32.153 -0.418 RESID 60 (G): N 109.688 109.688 108.471 1.217 RESID 60 (G): C 173.555 173.555 173.457 0.098 RESID 60 (G): CA 45.541 45.541 45.194 0.346 RESID 60 (G): H 8.402 8.402 8.553 -0.151 RESID 61 (F): N 122.491 122.491 122.499 -0.008 RESID 61 (F): C 175.146 175.146 174.681 0.465 RESID 61 (F): CA 58.282 58.282 56.177 2.105 RESID 61 (F): CB 38.699 38.699 39.548 -0.849 RESID 61 (F): H 7.957 7.957 7.218 0.739 RESID 62 (V): N 121.128 121.128 118.339 2.789 RESID 62 (V): HA 5.085 5.085 5.341 -0.256 RESID 62 (V): C 174.937 174.937 174.879 0.058 RESID 62 (V): CA 59.708 59.708 58.889 0.819 RESID 62 (V): CB 36.432 36.432 35.557 0.875 RESID 62 (V): H 7.994 7.994 8.581 -0.587 RESID 63 (L): N 124.386 124.386 122.284 2.102 RESID 63 (L): HA 3.316 3.316 4.574 -1.258 RESID 63 (L): C 175.278 175.278 176.474 -1.196 RESID 63 (L): CA 56.288 56.288 55.887 0.401 RESID 63 (L): CB 44.118 44.118 42.297 1.821 RESID 63 (L): H 7.572 7.572 8.473 -0.901 RESID 64 (D): N 126.746 126.746 128.733 -1.987 RESID 64 (D): C 177.801 177.801 176.217 1.584 RESID 64 (D): CA 51.721 51.721 52.395 -0.674 RESID 64 (D): CB 40.398 40.398 41.014 -0.616 RESID 64 (D): H 8.552 8.552 8.570 -0.018 RESID 65 (T): C 175.002 175.002 175.892 -0.890 RESID 65 (T): CB 67.919 67.919 68.678 -0.759 RESID 66 (Q): N 120.804 120.804 119.886 0.918 RESID 66 (Q): HA 3.877 3.877 4.050 -0.173 RESID 66 (Q): C 178.901 178.901 177.760 1.141 RESID 66 (Q): CA 59.416 59.416 58.458 0.958 RESID 66 (Q): CB 27.924 27.924 27.834 0.090 RESID 66 (Q): H 8.447 8.447 8.392 0.055 RESID 67 (A): N 121.267 121.267 122.230 -0.963 RESID 67 (A): HA 3.957 3.957 4.092 -0.135 RESID 67 (A): C 176.777 176.777 179.081 -2.304 RESID 67 (A): CA 54.324 54.324 54.192 0.132 RESID 67 (A): CB 18.620 18.620 18.180 0.440 RESID 67 (A): H 7.791 7.791 7.622 0.169 RESID 68 (S): N 113.339 113.339 113.177 0.162 RESID 68 (S): HA 4.061 4.061 4.216 -0.155 RESID 68 (S): C 175.875 175.875 176.527 -0.652 RESID 68 (S): CA 62.970 62.970 60.514 2.456 RESID 68 (S): CB 61.330 61.330 63.676 -2.346 RESID 68 (S): H 7.785 7.785 7.707 0.078 RESID 69 (V): N 125.140 125.140 117.870 7.270 RESID 69 (V): HA 4.076 4.076 4.230 -0.154 RESID 69 (V): C 176.384 176.384 176.943 -0.559 RESID 69 (V): CA 65.731 65.731 64.413 1.318 RESID 69 (V): CB 31.489 31.489 31.312 0.177 RESID 69 (V): H 8.572 8.572 7.911 0.661 RESID 70 (S): N 116.704 116.704 113.969 2.735 RESID 70 (S): HA 4.229 4.229 4.244 -0.015 RESID 70 (S): C 174.101 174.101 175.491 -1.390 RESID 70 (S): CA 61.627 61.627 59.196 2.431 RESID 70 (S): H 7.951 7.951 7.735 0.216 RESID 71 (N): N 117.576 117.576 116.992 0.584 RESID 71 (N): HA 4.802 4.802 4.660 0.142 RESID 71 (N): C 174.332 174.332 174.809 -0.477 RESID 71 (N): CA 52.439 52.439 52.877 -0.438 RESID 71 (N): CB 40.467 40.467 39.905 0.562 RESID 71 (N): H 7.131 7.131 7.536 -0.405 RESID 72 (G): N 103.925 103.925 105.577 -1.652 RESID 72 (G): C 174.710 174.710 173.535 1.175 RESID 72 (G): CA 44.549 44.549 44.575 -0.026 RESID 72 (G): H 7.338 7.338 7.434 -0.096 RESID 73 (A): N 124.942 124.942 123.368 1.574 RESID 73 (A): HA 4.172 4.172 4.521 -0.349 RESID 73 (A): C 175.896 175.896 176.101 -0.205 RESID 73 (A): CA 52.673 52.673 52.012 0.661 RESID 73 (A): CB 20.056 20.056 20.157 -0.102 RESID 73 (A): H 8.032 8.032 7.717 0.315 RESID 74 (T): N 113.423 113.423 116.295 -2.872 RESID 74 (T): HA 4.678 4.678 4.589 0.089 RESID 74 (T): C 173.339 173.339 173.325 0.014 RESID 74 (T): CA 61.545 61.545 61.405 0.140 RESID 74 (T): CB 71.319 71.319 71.374 -0.055 RESID 74 (T): H 8.530 8.530 8.266 0.264 RESID 75 (F): N 128.180 128.180 130.336 -2.156 RESID 75 (F): HA 4.604 4.604 4.939 -0.335 RESID 75 (F): C 174.623 174.623 175.117 -0.494 RESID 75 (F): CA 57.616 57.616 55.221 2.395 RESID 75 (F): CB 38.675 38.675 37.781 0.894 RESID 75 (F): H 9.146 9.146 9.096 0.050 RESID 76 (L): N 127.849 127.849 124.732 3.117 RESID 76 (L): HA 4.351 4.351 4.485 -0.134 RESID 76 (L): C 176.339 176.339 176.791 -0.452 RESID 76 (L): CA 55.983 55.983 55.969 0.014 RESID 76 (L): CB 42.330 42.330 42.206 0.124 RESID 76 (L): H 8.635 8.635 8.075 0.560 RESID 77 (E): N 115.131 115.131 119.826 -4.695 RESID 77 (E): HA 4.408 4.408 4.495 -0.087 RESID 77 (E): C 174.734 174.734 174.831 -0.097 RESID 77 (E): CA 56.353 56.353 55.570 0.783 RESID 77 (E): CB 33.207 33.207 32.897 0.310 RESID 77 (E): H 7.252 7.252 7.711 -0.459 RESID 78 (S): N 118.016 118.016 119.813 -1.797 RESID 78 (S): HA 5.561 5.561 5.274 0.287 RESID 78 (S): C 171.968 171.968 172.377 -0.409 RESID 78 (S): CA 54.061 54.061 54.934 -0.873 RESID 78 (S): CB 64.074 64.074 63.074 1.000 RESID 78 (S): H 9.033 9.033 8.673 0.360 RESID 79 (P): CA 62.600 62.600 62.882 -0.282 RESID 79 (P): CB 32.410 32.410 33.174 -0.764 RESID 80 (T): N 118.079 118.079 114.470 3.609 RESID 80 (T): HA 4.342 4.342 4.328 0.014 RESID 80 (T): C 174.494 174.494 174.617 -0.123 RESID 80 (T): CA 61.453 61.453 60.137 1.316 RESID 80 (T): CB 67.797 67.797 68.799 -1.002 RESID 80 (T): H 8.670 8.670 8.202 0.468 RESID 81 (V): N 117.395 117.395 118.751 -1.356 RESID 81 (V): HA 4.607 4.607 4.019 0.588 RESID 81 (V): C 175.518 175.518 176.128 -0.610 RESID 81 (V): CA 59.114 59.114 61.637 -2.523 RESID 81 (V): CB 34.595 34.595 32.434 2.160 RESID 81 (V): H 7.448 7.448 7.391 0.057 RESID 82 (R): N 117.852 117.852 121.286 -3.434 RESID 82 (R): HA 4.521 4.521 4.442 0.079 RESID 82 (R): C 176.992 176.992 175.759 1.233 RESID 82 (R): CA 56.385 56.385 55.977 0.407 RESID 82 (R): CB 31.602 31.602 30.296 1.306 RESID 82 (R): H 8.710 8.710 8.695 0.015 RESID 83 (R): N 117.035 117.035 118.182 -1.147 RESID 83 (R): HA 5.322 5.322 4.917 0.405 RESID 83 (R): C 177.379 177.379 176.582 0.797 RESID 83 (R): CA 53.684 53.684 54.834 -1.150 RESID 83 (R): CB 33.041 33.041 34.243 -1.202 RESID 83 (R): H 7.292 7.292 7.627 -0.335 RESID 84 (G): N 114.911 114.911 109.974 4.937 RESID 84 (G): C 176.940 176.940 175.116 1.824 RESID 84 (G): CA 48.672 48.672 46.902 1.770 RESID 84 (G): H 9.255 9.255 8.725 0.530 RESID 85 (W): N 121.810 121.810 120.342 1.468 RESID 85 (W): HA 4.167 4.167 4.083 0.084 RESID 85 (W): C 178.272 178.272 177.861 0.411 RESID 85 (W): CA 60.045 60.045 60.264 -0.220 RESID 85 (W): CB 29.217 29.217 29.130 0.087 RESID 85 (W): H 9.963 9.963 7.849 2.114 RESID 86 (D): N 116.400 116.400 118.958 -2.558 RESID 86 (D): HA 4.393 4.393 4.417 -0.024 RESID 86 (D): C 178.803 178.803 177.950 0.853 RESID 86 (D): CA 57.054 57.054 57.044 0.011 RESID 86 (D): CB 40.733 40.733 40.235 0.498 RESID 86 (D): H 6.934 6.934 8.028 -1.094 RESID 87 (C): N 122.454 122.454 119.625 2.829 RESID 87 (C): HA 4.250 4.250 4.253 -0.003 RESID 87 (C): C 174.956 174.956 176.655 -1.699 RESID 87 (C): CA 57.147 57.147 61.057 -3.910 RESID 87 (C): CB 37.485 37.485 26.470 11.015 RESID 87 (C): H 7.603 7.603 7.616 -0.013 RESID 88 (V): N 119.192 119.192 121.006 -1.814 RESID 88 (V): HA 2.458 2.458 3.462 -1.004 RESID 88 (V): C 177.413 177.413 177.052 0.361 RESID 88 (V): CA 66.976 66.976 65.150 1.826 RESID 88 (V): CB 30.242 30.242 31.065 -0.823 RESID 88 (V): H 7.192 7.192 7.546 -0.354 RESID 89 (R): N 118.185 118.185 118.945 -0.760 RESID 89 (R): HA 3.680 3.680 3.908 -0.228 RESID 89 (R): C 178.677 178.677 177.504 1.173 RESID 89 (R): CA 59.955 59.955 58.863 1.092 RESID 89 (R): CB 29.791 29.791 29.393 0.398 RESID 89 (R): H 7.971 7.971 7.667 0.304 RESID 90 (A): N 120.815 120.815 121.619 -0.804 RESID 90 (A): HA 4.075 4.075 4.145 -0.070 RESID 90 (A): C 177.416 177.416 178.666 -1.250 RESID 90 (A): CA 54.254 54.254 54.180 0.074 RESID 90 (A): CB 17.436 17.436 18.152 -0.716 RESID 90 (A): H 7.453 7.453 7.583 -0.130 RESID 91 (C): N 120.380 120.380 116.523 3.857 RESID 91 (C): HA 4.371 4.371 4.261 0.110 RESID 91 (C): C 176.654 176.654 176.015 0.639 RESID 91 (C): CA 57.695 57.695 61.857 -4.162 RESID 91 (C): CB 37.704 37.704 25.476 12.228 RESID 91 (C): H 7.944 7.944 7.468 0.476 RESID 92 (C): N 116.270 116.270 117.088 -0.818 RESID 92 (C): HA 4.404 4.404 4.612 -0.208 RESID 92 (C): C 175.628 175.628 176.395 -0.767 RESID 92 (C): CA 58.706 58.706 60.584 -1.878 RESID 92 (C): CB 42.149 42.149 26.604 15.545 RESID 92 (C): H 8.315 8.315 7.739 0.576 RESID 93 (T): N 107.283 107.283 110.482 -3.199 RESID 93 (T): HA 4.481 4.481 4.458 0.023 RESID 93 (T): C 173.606 173.606 175.372 -1.766 RESID 93 (T): CA 61.402 61.402 63.216 -1.814 RESID 93 (T): CB 69.046 69.046 70.302 -1.256 RESID 93 (T): H 7.445 7.445 7.628 -0.183 RESID 94 (T): N 121.432 121.432 121.736 -0.304 RESID 94 (T): HA 4.398 4.398 4.509 -0.111 RESID 94 (T): C 173.493 173.493 175.140 -1.647 RESID 94 (T): CA 62.726 62.726 62.876 -0.150 RESID 94 (T): CB 69.704 69.704 68.489 1.215 RESID 94 (T): H 7.553 7.553 8.095 -0.542 RESID 95 (Q): N 129.410 129.410 128.274 1.136 RESID 95 (Q): HA 3.944 3.944 4.045 -0.101 RESID 95 (Q): C 176.293 176.293 176.669 -0.376 RESID 95 (Q): CA 58.040 58.040 58.803 -0.763 RESID 95 (Q): CB 28.256 28.256 28.846 -0.590 RESID 95 (Q): H 8.812 8.812 8.944 -0.132 RESID 96 (N): N 115.015 115.015 115.428 -0.413 RESID 96 (N): HA 4.199 4.199 4.722 -0.523 RESID 96 (N): C 172.260 172.260 173.823 -1.563 RESID 96 (N): CA 55.567 55.567 53.522 2.045 RESID 96 (N): CB 36.837 36.837 38.776 -1.939 RESID 96 (N): H 8.791 8.791 8.136 0.655 RESID 97 (C): N 115.830 115.830 119.402 -3.572 RESID 97 (C): HA 4.101 4.101 4.519 -0.418 RESID 97 (C): C 175.025 175.025 173.933 1.092 RESID 97 (C): CA 58.148 58.148 60.033 -1.885 RESID 97 (C): CB 43.234 43.234 27.234 16.000 RESID 97 (C): H 7.651 7.651 7.700 -0.049 RESID 98 (N): N 125.148 125.148 124.893 0.255 RESID 98 (N): HA 5.133 5.133 5.004 0.129 RESID 98 (N): C 171.892 171.892 174.364 -2.472 RESID 98 (N): CA 53.194 53.194 53.556 -0.362 RESID 98 (N): CB 39.948 39.948 41.169 -1.222 RESID 98 (N): H 8.736 8.736 8.432 0.304 RESID 99 (L): N 120.898 120.898 120.123 0.775 RESID 99 (L): C 173.084 173.084 173.956 -0.872 RESID 99 (L): CA 56.120 56.120 53.670 2.450 RESID 99 (L): CB 44.328 44.328 46.083 -1.755 RESID 99 (L): H 8.200 8.200 8.050 0.150 RESID 100 (A): N 128.085 128.085 129.112 -1.027 RESID 100 (A): C 174.938 174.938 175.361 -0.423 RESID 100 (A): CA 49.747 49.747 50.523 -0.776 RESID 100 (A): CB 20.714 20.714 20.317 0.397 RESID 100 (A): H 9.156 9.156 9.328 -0.172 RESID 101 (L): N 128.723 128.723 127.405 1.318 RESID 101 (L): HA 5.142 5.142 5.271 -0.129 RESID 101 (L): C 174.379 174.379 175.432 -1.053 RESID 101 (L): CA 53.853 53.853 54.090 -0.237 RESID 101 (L): CB 45.307 45.307 44.450 0.857 RESID 101 (L): H 9.578 9.578 9.082 0.496 RESID 102 (V): N 119.417 119.417 117.931 1.486 RESID 102 (V): HA 5.528 5.528 5.067 0.461 RESID 102 (V): C 173.660 173.660 173.741 -0.081 RESID 102 (V): CA 58.620 58.620 58.934 -0.314 RESID 102 (V): CB 34.273 34.273 35.777 -1.504 RESID 102 (V): H 9.297 9.297 9.387 -0.090 RESID 103 (E): N 124.427 124.427 123.714 0.713 RESID 103 (E): HA 3.865 3.865 3.652 0.213 RESID 103 (E): C 176.319 176.319 175.322 0.997 RESID 103 (E): CA 54.101 54.101 54.375 -0.274 RESID 103 (E): CB 32.201 32.201 31.438 0.763 RESID 103 (E): H 7.749 7.749 8.207 -0.458 RESID 104 (L): N 127.294 127.294 126.203 1.091 RESID 104 (L): HA 4.320 4.320 4.465 -0.145 RESID 104 (L): C 176.593 176.593 176.990 -0.397 RESID 104 (L): CA 56.084 56.084 54.282 1.802 RESID 104 (L): CB 42.391 42.391 43.105 -0.714 RESID 104 (L): H 8.323 8.323 8.417 -0.094 RESID 105 (Q): N 121.361 121.361 117.986 3.375 RESID 105 (Q): C 172.868 172.868 174.376 -1.508 RESID 105 (Q): CA 53.406 53.406 56.346 -2.940 RESID 105 (Q): CB 29.729 29.729 27.341 2.388 RESID 105 (Q): H 8.095 8.095 8.092 0.003 RESID 106 (P): HA 4.409 4.409 4.470 -0.061 RESID 106 (P): C 177.770 177.770 176.646 1.124 RESID 106 (P): CA 64.485 64.485 64.356 0.129 RESID 106 (P): CB 31.768 31.768 32.278 -0.510 RESID 107 (D): N 116.484 116.484 116.026 0.458 RESID 107 (D): HA 4.440 4.440 4.552 -0.112 RESID 107 (D): C 176.749 176.749 176.237 0.512 RESID 107 (D): CA 55.455 55.455 55.410 0.045 RESID 107 (D): CB 39.888 39.888 40.904 -1.016 RESID 107 (D): H 8.638 8.638 8.437 0.201 RESID 108 (R): N 117.895 117.895 120.503 -2.608 RESID 108 (R): HA 4.490 4.490 4.627 -0.137 RESID 108 (R): C 176.111 176.111 176.936 -0.825 RESID 108 (R): CA 55.265 55.265 55.396 -0.131 RESID 108 (R): CB 31.076 31.076 31.026 0.050 RESID 108 (R): H 7.905 7.905 8.348 -0.443 RESID 109 (G): N 108.307 108.307 106.697 1.610 RESID 109 (G): C 173.949 173.949 173.739 0.210 RESID 109 (G): CA 44.551 44.551 45.151 -0.600 RESID 109 (G): H 7.753 7.753 8.063 -0.310 RESID 110 (E): N 120.035 120.035 122.460 -2.425 RESID 110 (E): HA 4.091 4.091 4.332 -0.241 RESID 110 (E): C 177.045 177.045 176.662 0.383 RESID 110 (E): CA 58.282 58.282 56.969 1.313 RESID 110 (E): CB 29.673 29.673 30.583 -0.910 RESID 110 (E): H 8.509 8.509 8.603 -0.094 RESID 111 (D): N 121.160 121.160 121.780 -0.620 RESID 111 (D): HA 4.570 4.570 4.480 0.090 RESID 111 (D): C 175.089 175.089 175.476 -0.387 RESID 111 (D): CA 54.591 54.591 56.456 -1.865 RESID 111 (D): CB 42.432 42.432 40.891 1.541 RESID 111 (D): H 8.916 8.916 8.562 0.354 RESID 112 (A): N 122.130 122.130 118.988 3.142 RESID 112 (A): C 178.120 178.120 175.960 2.160 RESID 112 (A): CA 53.259 53.259 50.569 2.690 RESID 112 (A): CB 19.770 19.770 20.587 -0.817 RESID 112 (A): H 7.361 7.361 7.784 -0.423 RESID 113 (I): N 113.780 113.780 114.677 -0.897 RESID 113 (I): HA 4.886 4.886 4.744 0.142 RESID 113 (I): C 174.258 174.258 174.820 -0.562 RESID 113 (I): CA 59.512 59.512 59.329 0.183 RESID 113 (I): CB 41.848 41.848 41.853 -0.005 RESID 113 (I): H 7.667 7.667 8.253 -0.586 RESID 114 (A): N 122.673 122.673 125.205 -2.532 RESID 114 (A): C 176.984 176.984 176.741 0.243 RESID 114 (A): CA 51.564 51.564 53.023 -1.459 RESID 114 (A): CB 20.582 20.582 19.627 0.955 RESID 114 (A): H 8.904 8.904 8.773 0.131 RESID 115 (A): N 116.486 116.486 116.859 -0.373 RESID 115 (A): HA 4.355 4.355 4.441 -0.086 RESID 115 (A): C 174.138 174.138 174.083 0.055 RESID 115 (A): CA 52.320 52.320 50.817 1.503 RESID 115 (A): CB 22.983 22.983 21.451 1.532 RESID 115 (A): H 7.182 7.182 7.191 -0.009 RESID 116 (C): N 120.099 120.099 119.807 0.292 RESID 116 (C): HA 5.331 5.331 5.090 0.241 RESID 116 (C): C 176.609 176.609 172.524 4.085 RESID 116 (C): CA 53.949 53.949 56.097 -2.148 RESID 116 (C): CB 40.384 40.384 28.938 11.446 RESID 116 (C): H 8.298 8.298 7.839 0.459 RESID 117 (F): N 126.406 126.406 125.415 0.991 RESID 117 (F): HA 5.199 5.199 5.198 0.001 RESID 117 (F): C 173.385 173.385 174.106 -0.721 RESID 117 (F): CA 56.254 56.254 56.075 0.179 RESID 117 (F): CB 41.681 41.681 41.194 0.487 RESID 117 (F): H 9.712 9.712 9.034 0.678 RESID 118 (L): N 122.119 122.119 124.701 -2.582 RESID 118 (L): HA 5.166 5.166 5.430 -0.264 RESID 118 (L): C 175.097 175.097 176.414 -1.317 RESID 118 (L): CA 53.904 53.904 54.544 -0.640 RESID 118 (L): CB 42.298 42.298 43.459 -1.161 RESID 118 (L): H 8.719 8.719 9.357 -0.638 RESID 119 (I): N 125.324 125.324 123.228 2.096 RESID 119 (I): HA 4.877 4.877 4.902 -0.025 RESID 119 (I): C 173.825 173.825 175.540 -1.715 RESID 119 (I): CA 59.107 59.107 59.909 -0.802 RESID 119 (I): CB 41.510 41.510 42.177 -0.667 RESID 119 (I): H 8.986 8.986 9.049 -0.063 RESID 120 (N): N 121.534 121.534 124.745 -3.211 RESID 120 (N): HA 5.390 5.390 4.719 0.671 RESID 120 (N): C 176.098 176.098 176.057 0.041 RESID 120 (N): CA 51.457 51.457 55.485 -4.028 RESID 120 (N): CB 39.918 39.918 38.905 1.013 RESID 120 (N): H 8.694 8.694 9.030 -0.336 RESID 121 (C): N 122.779 122.779 116.294 6.485 RESID 121 (C): HA 4.483 4.483 4.076 0.407 RESID 121 (C): C 173.195 173.195 173.427 -0.232 RESID 121 (C): CA 55.764 55.764 59.876 -4.112 RESID 121 (C): CB 41.707 41.707 25.390 16.317 RESID 121 (C): H 10.668 10.668 8.578 2.090 RESID 122 (L): N 121.063 121.063 117.462 3.601 RESID 122 (L): HA 5.365 5.365 5.437 -0.072 RESID 122 (L): C 176.743 176.743 175.774 0.969 RESID 122 (L): CA 53.664 53.664 53.069 0.596 RESID 122 (L): CB 44.234 44.234 45.343 -1.109 RESID 122 (L): H 8.256 8.256 7.672 0.584 RESID 123 (Y): N 123.081 123.081 123.548 -0.467 RESID 123 (Y): HA 4.043 4.043 4.771 -0.728 RESID 123 (Y): C 173.633 173.633 175.104 -1.471 RESID 123 (Y): CA 57.888 57.888 58.157 -0.269 RESID 123 (Y): CB 41.081 41.081 42.091 -1.010 RESID 123 (Y): H 8.990 8.990 8.977 0.013 RESID 124 (E): N 128.742 128.742 126.829 1.913 RESID 124 (E): HA 3.550 3.550 3.708 -0.158 RESID 124 (E): C 174.835 174.835 175.427 -0.592 RESID 124 (E): CA 57.632 57.632 57.362 0.270 RESID 124 (E): CB 26.895 26.895 27.930 -1.034 RESID 124 (E): H 9.135 9.135 8.703 0.432 RESID 125 (Q): N 108.066 108.066 109.268 -1.202 RESID 125 (Q): HA 3.721 3.721 3.889 -0.168 RESID 125 (Q): C 174.627 174.627 174.684 -0.057 RESID 125 (Q): CA 58.039 58.039 57.819 0.220 RESID 125 (Q): CB 27.328 27.328 27.735 -0.407 RESID 125 (Q): H 8.390 8.390 8.397 -0.007 RESID 126 (N): N 118.528 118.528 117.575 0.953 RESID 126 (N): C 173.713 173.713 174.731 -1.018 RESID 126 (N): CA 52.189 52.189 52.876 -0.687 RESID 126 (N): CB 40.801 40.801 39.645 1.155 RESID 126 (N): H 8.092 8.092 7.967 0.125 RESID 127 (F): N 124.680 124.680 121.943 2.737 RESID 127 (F): HA 5.037 5.037 4.783 0.254 RESID 127 (F): C 177.125 177.125 176.578 0.547 RESID 127 (F): CA 58.413 58.413 57.210 1.203 RESID 127 (F): CB 39.244 39.244 38.071 1.173 RESID 127 (F): H 9.026 9.026 8.845 0.181 RESID 128 (V): N 119.455 119.455 117.631 1.824 RESID 128 (V): C 175.886 175.886 176.086 -0.200 RESID 128 (V): CA 60.919 60.919 61.845 -0.926 RESID 128 (V): CB 33.194 33.194 31.214 1.980 RESID 128 (V): H 8.364 8.364 7.627 0.737 RESID 129 (C): N 116.130 116.130 120.628 -4.498 RESID 129 (C): HA 3.477 3.477 3.908 -0.431 RESID 129 (C): C 170.569 170.569 173.971 -3.402 RESID 129 (C): CA 56.150 56.150 59.762 -3.612 RESID 129 (C): CB 44.617 44.617 25.973 18.644 RESID 129 (C): H 5.390 5.390 7.184 -1.794 RESID 130 (K): N 120.071 120.071 124.871 -4.800 RESID 130 (K): HA 4.561 4.561 4.156 0.405 RESID 130 (K): C 176.853 176.853 174.595 2.258 RESID 130 (K): CA 53.887 53.887 54.651 -0.764 RESID 130 (K): CB 35.642 35.642 34.207 1.435 RESID 130 (K): H 8.066 8.066 7.763 0.303 RESID 131 (F): N 118.415 118.415 120.018 -1.603 RESID 131 (F): HA 4.607 4.607 5.434 -0.827 RESID 131 (F): C 174.013 174.013 175.261 -1.248 RESID 131 (F): CA 57.711 57.711 56.275 1.436 RESID 131 (F): CB 44.080 44.080 43.287 0.793 RESID 131 (F): H 8.714 8.714 8.252 0.462 RESID 132 (A): N 124.209 124.209 122.974 1.235 RESID 132 (A): HA 4.617 4.617 4.988 -0.371 RESID 132 (A): C 174.352 174.352 174.292 0.060 RESID 132 (A): CA 51.441 51.441 49.659 1.782 RESID 132 (A): CB 20.464 20.464 20.828 -0.364 RESID 132 (A): H 9.295 9.295 8.983 0.312 RESID 133 (P): HA 4.883 4.883 5.432 -0.549 RESID 133 (P): C 173.923 173.923 176.451 -2.528 RESID 133 (P): CA 63.071 63.071 62.756 0.315 RESID 133 (P): CB 31.603 31.603 32.346 -0.743 RESID 134 (R): N 126.071 126.071 123.034 3.037 RESID 134 (R): HA 4.255 4.255 4.696 -0.441 RESID 134 (R): C 177.065 177.065 174.617 2.448 RESID 134 (R): CA 57.164 57.164 55.543 1.621 RESID 134 (R): CB 32.183 32.183 34.505 -2.322 RESID 134 (R): H 8.672 8.672 8.843 -0.171 RESID 135 (E): N 125.683 125.683 122.859 2.824 RESID 135 (E): HA 4.353 4.353 4.602 -0.249 RESID 135 (E): C 178.081 178.081 176.482 1.599 RESID 135 (E): CA 57.651 57.651 56.567 1.084 RESID 135 (E): CB 29.996 29.996 30.912 -0.916 RESID 135 (E): H 8.603 8.603 8.756 -0.153 RESID 136 (G): N 110.031 110.031 111.530 -1.499 RESID 136 (G): C 173.079 173.079 173.170 -0.091 RESID 136 (G): CA 45.778 45.778 45.291 0.487 RESID 136 (G): H 9.036 9.036 8.948 0.088 RESID 137 (F): HA 5.675 5.675 5.625 0.050 RESID 137 (F): C 174.936 174.936 174.320 0.616 RESID 137 (F): CA 56.084 56.084 56.352 -0.268 RESID 137 (F): CB 44.696 44.696 42.848 1.848 RESID 138 (I): N 117.417 117.417 115.152 2.265 RESID 138 (I): HA 4.507 4.507 4.687 -0.180 RESID 138 (I): C 173.858 173.858 173.174 0.684 RESID 138 (I): CA 60.620 60.620 59.727 0.893 RESID 138 (I): CB 42.597 42.597 41.355 1.242 RESID 138 (I): H 8.777 8.777 8.338 0.439 RESID 139 (N): N 117.201 117.201 117.042 0.159 RESID 139 (N): HA 6.059 6.059 5.498 0.561 RESID 139 (N): C 173.721 173.721 174.203 -0.482 RESID 139 (N): CA 50.230 50.230 51.829 -1.599 RESID 139 (N): CB 43.861 43.861 42.396 1.465 RESID 139 (N): H 8.872 8.872 8.281 0.591 RESID 140 (Y): N 123.991 123.991 120.339 3.652 RESID 140 (Y): HA 5.178 5.178 4.766 0.412 RESID 140 (Y): C 174.791 174.791 175.260 -0.469 RESID 140 (Y): CA 57.072 57.072 58.737 -1.665 RESID 140 (Y): CB 41.670 41.670 39.636 2.034 RESID 140 (Y): H 9.526 9.526 8.908 0.618 RESID 141 (L): N 122.779 122.779 120.307 2.472 RESID 141 (L): C 175.404 175.404 177.586 -2.182 RESID 141 (L): CA 55.103 55.103 52.778 2.325 RESID 141 (L): CB 45.161 45.161 46.128 -0.967 RESID 141 (L): H 9.010 9.010 9.050 -0.040 RESID 142 (T): N 113.189 113.189 112.926 0.263 RESID 142 (T): HA 4.061 4.061 4.067 -0.006 RESID 142 (T): C 175.940 175.940 176.303 -0.363 RESID 142 (T): CA 61.389 61.389 60.673 0.716 RESID 142 (T): CB 69.779 69.779 70.034 -0.255 RESID 142 (T): H 7.737 7.737 8.173 -0.436 RESID 143 (R): N 120.975 120.975 120.346 0.629 RESID 143 (R): HA 3.938 3.938 4.048 -0.110 RESID 143 (R): C 178.690 178.690 177.139 1.551 RESID 143 (R): CA 59.748 59.748 58.235 1.513 RESID 143 (R): CB 30.145 30.145 29.513 0.632 RESID 143 (R): H 8.149 8.149 8.344 -0.195 RESID 144 (E): N 116.997 116.997 117.666 -0.669 RESID 144 (E): HA 4.109 4.109 4.341 -0.232 RESID 144 (E): C 178.442 178.442 177.587 0.855 RESID 144 (E): CA 59.863 59.863 58.210 1.653 RESID 144 (E): CB 29.582 29.582 29.910 -0.328 RESID 144 (E): H 8.622 8.622 7.595 1.027 RESID 145 (V): N 111.213 111.213 119.424 -8.211 RESID 145 (V): HA 4.411 4.411 3.950 0.461 RESID 145 (V): C 176.965 176.965 176.592 0.373 RESID 145 (V): CA 62.594 62.594 63.259 -0.665 RESID 145 (V): CB 32.082 32.082 32.843 -0.761 RESID 145 (V): H 7.227 7.227 7.603 -0.376 RESID 146 (Y): N 123.512 123.512 121.669 1.843 RESID 146 (Y): HA 3.880 3.880 3.990 -0.110 RESID 146 (Y): C 176.377 176.377 177.078 -0.701 RESID 146 (Y): CA 62.537 62.537 62.404 0.133 RESID 146 (Y): CB 38.339 38.339 38.501 -0.162 RESID 146 (Y): H 8.492 8.492 8.848 -0.356 RESID 147 (R): N 116.680 116.680 116.898 -0.218 RESID 147 (R): HA 3.814 3.814 3.813 0.001 RESID 147 (R): C 178.858 178.858 177.997 0.861 RESID 147 (R): CA 59.696 59.696 59.707 -0.011 RESID 147 (R): CB 29.665 29.665 29.667 -0.002 RESID 147 (R): H 8.053 8.053 8.755 -0.702 RESID 148 (S): N 115.306 115.306 113.949 1.357 RESID 148 (S): HA 3.998 3.998 4.131 -0.133 RESID 148 (S): C 175.786 175.786 175.947 -0.161 RESID 148 (S): CA 62.006 62.006 59.938 2.068 RESID 148 (S): H 7.139 7.139 7.450 -0.311 RESID 149 (Y): N 123.207 123.207 122.286 0.921 RESID 149 (Y): C 175.831 175.831 177.911 -2.080 RESID 149 (Y): CA 60.600 60.600 61.372 -0.772 RESID 149 (Y): CB 38.781 38.781 38.340 0.440 RESID 149 (Y): H 7.253 7.253 7.571 -0.318 RESID 150 (R): N 118.708 118.708 117.788 0.920 RESID 150 (R): HA 3.346 3.346 3.930 -0.584 RESID 150 (R): C 177.644 177.644 177.856 -0.212 RESID 150 (R): CA 57.323 57.323 58.208 -0.885 RESID 150 (R): CB 28.854 28.854 29.466 -0.612 RESID 150 (R): H 8.441 8.441 7.603 0.838 RESID 151 (Q): N 116.551 116.551 114.794 1.757 RESID 151 (Q): HA 3.957 3.957 4.085 -0.128 RESID 151 (Q): C 177.987 177.987 176.986 1.001 RESID 151 (Q): CA 58.341 58.341 57.570 0.771 RESID 151 (Q): CB 28.464 28.464 28.232 0.232 RESID 151 (Q): H 7.332 7.332 7.634 -0.302 RESID 152 (L): N 118.877 118.877 113.140 5.737 RESID 152 (L): HA 4.179 4.179 4.607 -0.428 RESID 152 (L): C 179.070 179.070 177.386 1.684 RESID 152 (L): CA 57.082 57.082 55.733 1.349 RESID 152 (L): CB 41.688 41.688 42.320 -0.632 RESID 152 (L): H 7.106 7.106 7.240 -0.134 RESID 153 (V): N 119.076 119.076 113.069 6.007 RESID 153 (V): HA 2.860 2.860 3.999 -1.139 RESID 153 (V): C 177.421 177.421 175.717 1.704 RESID 153 (V): CA 64.583 64.583 61.779 2.804 RESID 153 (V): CB 31.518 31.518 33.217 -1.699 RESID 153 (V): H 7.427 7.427 7.128 0.299 RESID 154 (D): N 119.888 119.888 123.788 -3.900 RESID 154 (D): C 177.422 177.422 175.710 1.712 RESID 154 (D): CA 56.071 56.071 53.986 2.085 RESID 154 (D): CB 40.349 40.349 38.847 1.502 RESID 154 (D): H 7.930 7.930 7.738 0.192 RESID 155 (H): N 117.821 117.821 121.167 -3.346 RESID 155 (H): CA 57.756 57.756 56.170 1.586 RESID 155 (H): CB 30.180 30.180 30.372 -0.192 RESID 155 (H): H 7.680 7.680 7.890 -0.210 RESID 156 (H): N 119.180 119.180 120.907 -1.727 RESID 156 (H): CA 57.931 57.931 57.141 0.790 RESID 156 (H): CB 30.300 30.300 29.897 0.403 RESID 156 (H): H 7.868 7.868 8.710 -0.842 N HA C CA CB H RESID 49 (D): 1.064 ----- ----- 0.078 -0.675 0.470 RESID 51 (L): ----- 0.048 0.322 0.960 0.879 ----- RESID 52 (N): -5.020 0.254 0.044 -1.206 -0.177 -0.421 RESID 53 (S): 1.723 ----- ----- 0.905 0.418 0.177 RESID 54 (F): 0.380 ----- -0.124 0.911 -0.389 0.000 RESID 55 (T): -1.929 -0.027 0.063 0.252 0.187 -0.382 RESID 56 (A): 0.558 0.234 1.236 1.200 -0.021 0.217 RESID 57 (G): -3.469 ----- ----- 0.948 ----- -0.173 RESID 59 (P): ----- -0.003 0.050 1.449 -0.418 ----- RESID 60 (G): 1.217 ----- 0.098 0.346 ----- -0.151 RESID 61 (F): -0.008 ----- 0.465 2.105 -0.849 0.739 RESID 62 (V): 2.789 -0.256 0.058 0.819 0.875 -0.587 RESID 63 (L): 2.102 -1.258 -1.196 0.401 1.821 -0.901 RESID 64 (D): -1.987 ----- 1.584 -0.674 -0.616 -0.018 RESID 65 (T): ----- ----- -0.890 ----- -0.759 ----- RESID 66 (Q): 0.918 -0.173 1.141 0.958 0.090 0.055 RESID 67 (A): -0.963 -0.135 -2.304 0.132 0.440 0.169 RESID 68 (S): 0.162 -0.155 -0.652 2.456 -2.346 0.078 RESID 69 (V): 7.270 -0.154 -0.559 1.318 0.177 0.661 RESID 70 (S): 2.735 -0.015 -1.390 2.431 ----- 0.216 RESID 71 (N): 0.584 0.142 -0.477 -0.438 0.562 -0.405 RESID 72 (G): -1.652 ----- 1.175 -0.026 ----- -0.096 RESID 73 (A): 1.574 -0.349 -0.205 0.661 -0.102 0.315 RESID 74 (T): -2.872 0.089 0.014 0.140 -0.055 0.264 RESID 75 (F): -2.156 -0.335 -0.494 2.395 0.894 0.050 RESID 76 (L): 3.117 -0.134 -0.452 0.014 0.124 0.560 RESID 77 (E): -4.695 -0.087 -0.097 0.783 0.310 -0.459 RESID 78 (S): -1.797 0.287 -0.409 -0.873 1.000 0.360 RESID 79 (P): ----- ----- ----- -0.282 -0.764 ----- RESID 80 (T): 3.609 0.014 -0.123 1.316 -1.002 0.468 RESID 81 (V): -1.356 0.588 -0.610 -2.523 2.160 0.057 RESID 82 (R): -3.434 0.079 1.233 0.407 1.306 0.015 RESID 83 (R): -1.147 0.405 0.797 -1.150 -1.202 -0.335 RESID 84 (G): 4.937 ----- 1.824 1.770 ----- 0.530 RESID 85 (W): 1.468 0.084 0.411 -0.220 0.087 2.114 RESID 86 (D): -2.558 -0.024 0.853 0.011 0.498 -1.094 RESID 87 (C): 2.829 -0.003 -1.699 -3.910 11.015 -0.013 RESID 88 (V): -1.814 -1.004 0.361 1.826 -0.823 -0.354 RESID 89 (R): -0.760 -0.228 1.173 1.092 0.398 0.304 RESID 90 (A): -0.804 -0.070 -1.250 0.074 -0.716 -0.130 RESID 91 (C): 3.857 0.110 0.639 -4.162 12.228 0.476 RESID 92 (C): -0.818 -0.208 -0.767 -1.878 15.545 0.576 RESID 93 (T): -3.199 0.023 -1.766 -1.814 -1.256 -0.183 RESID 94 (T): -0.304 -0.111 -1.647 -0.150 1.215 -0.542 RESID 95 (Q): 1.136 -0.101 -0.376 -0.763 -0.590 -0.132 RESID 96 (N): -0.413 -0.523 -1.563 2.045 -1.939 0.655 RESID 97 (C): -3.572 -0.418 1.092 -1.885 16.000 -0.049 RESID 98 (N): 0.255 0.129 -2.472 -0.362 -1.222 0.304 RESID 99 (L): 0.775 ----- -0.872 2.450 -1.755 0.150 RESID 100 (A): -1.027 ----- -0.423 -0.776 0.397 -0.172 RESID 101 (L): 1.318 -0.129 -1.053 -0.237 0.857 0.496 RESID 102 (V): 1.486 0.461 -0.081 -0.314 -1.504 -0.090 RESID 103 (E): 0.713 0.213 0.997 -0.274 0.763 -0.458 RESID 104 (L): 1.091 -0.145 -0.397 1.802 -0.714 -0.094 RESID 105 (Q): 3.375 ----- -1.508 -2.940 2.388 0.003 RESID 106 (P): ----- -0.061 1.124 0.129 -0.510 ----- RESID 107 (D): 0.458 -0.112 0.512 0.045 -1.016 0.201 RESID 108 (R): -2.608 -0.137 -0.825 -0.131 0.050 -0.443 RESID 109 (G): 1.610 ----- 0.210 -0.600 ----- -0.310 RESID 110 (E): -2.425 -0.241 0.383 1.313 -0.910 -0.094 RESID 111 (D): -0.620 0.090 -0.387 -1.865 1.541 0.354 RESID 112 (A): 3.142 ----- 2.160 2.690 -0.817 -0.423 RESID 113 (I): -0.897 0.142 -0.562 0.183 -0.005 -0.586 RESID 114 (A): -2.532 ----- 0.243 -1.459 0.955 0.131 RESID 115 (A): -0.373 -0.086 0.055 1.503 1.532 -0.009 RESID 116 (C): 0.292 0.241 4.085 -2.148 11.446 0.459 RESID 117 (F): 0.991 0.001 -0.721 0.179 0.487 0.678 RESID 118 (L): -2.582 -0.264 -1.317 -0.640 -1.161 -0.638 RESID 119 (I): 2.096 -0.025 -1.715 -0.802 -0.667 -0.063 RESID 120 (N): -3.211 0.671 0.041 -4.028 1.013 -0.336 RESID 121 (C): 6.485 0.407 -0.232 -4.112 16.317 2.090 RESID 122 (L): 3.601 -0.072 0.969 0.596 -1.109 0.584 RESID 123 (Y): -0.467 -0.728 -1.471 -0.269 -1.010 0.013 RESID 124 (E): 1.913 -0.158 -0.592 0.270 -1.034 0.432 RESID 125 (Q): -1.202 -0.168 -0.057 0.220 -0.407 -0.007 RESID 126 (N): 0.953 ----- -1.018 -0.687 1.155 0.125 RESID 127 (F): 2.737 0.254 0.547 1.203 1.173 0.181 RESID 128 (V): 1.824 ----- -0.200 -0.926 1.980 0.737 RESID 129 (C): -4.498 -0.431 -3.402 -3.612 18.644 -1.794 RESID 130 (K): -4.800 0.405 2.258 -0.764 1.435 0.303 RESID 131 (F): -1.603 -0.827 -1.248 1.436 0.793 0.462 RESID 132 (A): 1.235 -0.371 0.060 1.782 -0.364 0.312 RESID 133 (P): ----- -0.549 -2.528 0.315 -0.743 ----- RESID 134 (R): 3.037 -0.441 2.448 1.621 -2.322 -0.171 RESID 135 (E): 2.824 -0.249 1.599 1.084 -0.916 -0.153 RESID 136 (G): -1.499 ----- -0.091 0.487 ----- 0.088 RESID 137 (F): ----- 0.050 0.616 -0.268 1.848 ----- RESID 138 (I): 2.265 -0.180 0.684 0.893 1.242 0.439 RESID 139 (N): 0.159 0.561 -0.482 -1.599 1.465 0.591 RESID 140 (Y): 3.652 0.412 -0.469 -1.665 2.034 0.618 RESID 141 (L): 2.472 ----- -2.182 2.325 -0.967 -0.040 RESID 142 (T): 0.263 -0.006 -0.363 0.716 -0.255 -0.436 RESID 143 (R): 0.629 -0.110 1.551 1.513 0.632 -0.195 RESID 144 (E): -0.669 -0.232 0.855 1.653 -0.328 1.027 RESID 145 (V): -8.211 0.461 0.373 -0.665 -0.761 -0.376 RESID 146 (Y): 1.843 -0.110 -0.701 0.133 -0.162 -0.356 RESID 147 (R): -0.218 0.001 0.861 -0.011 -0.002 -0.702 RESID 148 (S): 1.357 -0.133 -0.161 2.068 ----- -0.311 RESID 149 (Y): 0.921 ----- -2.080 -0.772 0.440 -0.318 RESID 150 (R): 0.920 -0.584 -0.212 -0.885 -0.612 0.838 RESID 151 (Q): 1.757 -0.128 1.001 0.771 0.232 -0.302 RESID 152 (L): 5.737 -0.428 1.684 1.349 -0.632 -0.134 RESID 153 (V): 6.007 -1.139 1.704 2.804 -1.699 0.299 RESID 154 (D): -3.900 ----- 1.712 2.085 1.502 0.192 RESID 155 (H): -3.346 ----- ----- 1.586 -0.192 -0.210 RESID 156 (H): -1.727 ----- ----- 0.790 0.403 -0.842 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 99 Average Difference: -0.193 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 91 Average Difference: 0.053 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 100 Average Difference: 0.055 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 106 Average Difference: -0.127 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 4.038 ppm Count: 99 Average Difference: -1.047 +/- 3.919 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 99 Average Difference: -0.052 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 54.503 -1.599 RESID 48 (A): CB 19.222 19.222 18.952 0.270 RESID 49 (D): N 119.661 119.661 118.947 0.714 RESID 49 (D): CA 54.277 54.277 55.372 -1.095 RESID 49 (D): CB 41.062 41.062 40.514 0.548 RESID 49 (D): H 8.462 8.462 8.588 -0.126 RESID 51 (L): HA 4.052 4.052 4.184 -0.132 RESID 51 (L): C 178.514 178.514 177.612 0.902 RESID 51 (L): CA 58.049 58.049 56.985 1.064 RESID 51 (L): CB 41.193 41.193 41.497 -0.304 RESID 52 (N): N 113.819 113.819 114.202 -0.383 RESID 52 (N): HA 4.835 4.835 4.834 0.001 RESID 52 (N): C 175.964 175.964 175.602 0.362 RESID 52 (N): CA 54.096 54.096 54.045 0.051 RESID 52 (N): CB 38.883 38.883 39.450 -0.567 RESID 52 (N): H 7.853 7.853 7.755 0.098 RESID 53 (S): N 114.357 114.357 115.726 -1.369 RESID 53 (S): CA 59.908 59.908 60.005 -0.097 RESID 53 (S): CB 64.395 64.395 63.974 0.421 RESID 53 (S): H 8.023 8.023 7.785 0.238 RESID 54 (F): N 121.037 121.037 121.183 -0.146 RESID 54 (F): C 175.522 175.522 176.095 -0.573 RESID 54 (F): CA 58.064 58.064 59.538 -1.474 RESID 54 (F): CB 43.053 43.053 40.402 2.651 RESID 54 (F): H 7.731 7.731 8.147 -0.416 RESID 55 (T): N 116.535 116.535 119.099 -2.564 RESID 55 (T): HA 4.654 4.654 4.672 -0.018 RESID 55 (T): C 173.301 173.301 173.265 0.036 RESID 55 (T): CA 61.420 61.420 61.013 0.407 RESID 55 (T): CB 71.388 71.388 71.165 0.223 RESID 55 (T): H 8.929 8.929 9.203 -0.274 RESID 56 (A): N 129.359 129.359 129.476 -0.117 RESID 56 (A): HA 4.315 4.315 4.082 0.233 RESID 56 (A): C 178.305 178.305 177.245 1.060 RESID 56 (A): CA 52.871 52.871 51.738 1.133 RESID 56 (A): CB 19.324 19.324 19.185 0.139 RESID 56 (A): H 8.907 8.907 8.707 0.200 RESID 57 (G): N 106.331 106.331 109.691 -3.360 RESID 57 (G): CA 44.611 44.611 43.939 0.672 RESID 57 (G): H 7.978 7.978 8.202 -0.224 RESID 59 (P): HA 4.324 4.324 4.357 -0.033 RESID 59 (P): C 177.466 177.466 177.392 0.074 RESID 59 (P): CA 64.484 64.484 63.132 1.352 RESID 59 (P): CB 31.735 31.735 32.042 -0.307 RESID 60 (G): N 109.688 109.688 108.628 1.060 RESID 60 (G): C 173.555 173.555 173.138 0.417 RESID 60 (G): CA 45.541 45.541 44.844 0.696 RESID 60 (G): H 8.402 8.402 8.763 -0.361 RESID 61 (F): N 122.491 122.491 121.401 1.090 RESID 61 (F): C 175.146 175.146 174.318 0.828 RESID 61 (F): CA 58.282 58.282 56.913 1.369 RESID 61 (F): CB 38.699 38.699 41.383 -2.684 RESID 61 (F): H 7.957 7.957 7.310 0.647 RESID 62 (V): N 121.128 121.128 116.092 5.036 RESID 62 (V): HA 5.085 5.085 5.354 -0.269 RESID 62 (V): C 174.937 174.937 174.856 0.081 RESID 62 (V): CA 59.708 59.708 59.328 0.380 RESID 62 (V): CB 36.432 36.432 35.853 0.579 RESID 62 (V): H 7.994 7.994 9.185 -1.191 RESID 63 (L): N 124.386 124.386 122.423 1.963 RESID 63 (L): HA 3.316 3.316 4.714 -1.398 RESID 63 (L): C 175.278 175.278 176.335 -1.057 RESID 63 (L): CA 56.288 56.288 55.577 0.711 RESID 63 (L): CB 44.118 44.118 42.303 1.815 RESID 63 (L): H 7.572 7.572 8.834 -1.262 RESID 64 (D): N 126.746 126.746 128.010 -1.264 RESID 64 (D): C 177.801 177.801 176.008 1.793 RESID 64 (D): CA 51.721 51.721 53.778 -2.057 RESID 64 (D): CB 40.398 40.398 40.833 -0.435 RESID 64 (D): H 8.552 8.552 8.349 0.203 RESID 65 (T): C 175.002 175.002 175.516 -0.514 RESID 65 (T): CB 67.919 67.919 68.610 -0.691 RESID 66 (Q): N 120.804 120.804 119.165 1.639 RESID 66 (Q): HA 3.877 3.877 4.178 -0.301 RESID 66 (Q): C 178.901 178.901 175.893 3.008 RESID 66 (Q): CA 59.416 59.416 57.839 1.577 RESID 66 (Q): CB 27.924 27.924 27.703 0.221 RESID 66 (Q): H 8.447 8.447 8.308 0.139 RESID 67 (A): N 121.267 121.267 121.279 -0.012 RESID 67 (A): HA 3.957 3.957 4.335 -0.378 RESID 67 (A): C 176.777 176.777 178.654 -1.877 RESID 67 (A): CA 54.324 54.324 53.597 0.727 RESID 67 (A): CB 18.620 18.620 19.588 -0.968 RESID 67 (A): H 7.791 7.791 7.366 0.425 RESID 68 (S): N 113.339 113.339 114.435 -1.096 RESID 68 (S): HA 4.061 4.061 4.157 -0.096 RESID 68 (S): C 175.875 175.875 176.346 -0.471 RESID 68 (S): CA 62.970 62.970 61.923 1.047 RESID 68 (S): CB 61.330 61.330 63.789 -2.459 RESID 68 (S): H 7.785 7.785 7.860 -0.075 RESID 69 (V): N 125.140 125.140 117.234 7.906 RESID 69 (V): HA 4.076 4.076 4.129 -0.053 RESID 69 (V): C 176.384 176.384 176.602 -0.218 RESID 69 (V): CA 65.731 65.731 64.365 1.366 RESID 69 (V): CB 31.489 31.489 31.684 -0.195 RESID 69 (V): H 8.572 8.572 8.012 0.560 RESID 70 (S): N 116.704 116.704 112.931 3.773 RESID 70 (S): HA 4.229 4.229 4.229 -0.000 RESID 70 (S): C 174.101 174.101 175.165 -1.064 RESID 70 (S): CA 61.627 61.627 59.233 2.394 RESID 70 (S): H 7.951 7.951 7.973 -0.022 RESID 71 (N): N 117.576 117.576 117.083 0.493 RESID 71 (N): HA 4.802 4.802 4.661 0.141 RESID 71 (N): C 174.332 174.332 174.798 -0.466 RESID 71 (N): CA 52.439 52.439 52.845 -0.406 RESID 71 (N): CB 40.467 40.467 39.844 0.623 RESID 71 (N): H 7.131 7.131 7.477 -0.346 RESID 72 (G): N 103.925 103.925 105.407 -1.482 RESID 72 (G): C 174.710 174.710 173.497 1.213 RESID 72 (G): CA 44.549 44.549 44.466 0.083 RESID 72 (G): H 7.338 7.338 7.343 -0.005 RESID 73 (A): N 124.942 124.942 123.081 1.861 RESID 73 (A): HA 4.172 4.172 4.537 -0.365 RESID 73 (A): C 175.896 175.896 176.231 -0.335 RESID 73 (A): CA 52.673 52.673 51.845 0.828 RESID 73 (A): CB 20.056 20.056 20.118 -0.062 RESID 73 (A): H 8.032 8.032 7.841 0.191 RESID 74 (T): N 113.423 113.423 115.982 -2.559 RESID 74 (T): HA 4.678 4.678 4.562 0.116 RESID 74 (T): C 173.339 173.339 173.061 0.278 RESID 74 (T): CA 61.545 61.545 61.586 -0.041 RESID 74 (T): CB 71.319 71.319 71.473 -0.154 RESID 74 (T): H 8.530 8.530 8.289 0.241 RESID 75 (F): N 128.180 128.180 129.969 -1.789 RESID 75 (F): HA 4.604 4.604 4.838 -0.234 RESID 75 (F): C 174.623 174.623 175.018 -0.395 RESID 75 (F): CA 57.616 57.616 56.538 1.078 RESID 75 (F): CB 38.675 38.675 38.629 0.046 RESID 75 (F): H 9.146 9.146 9.134 0.012 RESID 76 (L): N 127.849 127.849 126.147 1.702 RESID 76 (L): HA 4.351 4.351 4.622 -0.271 RESID 76 (L): C 176.339 176.339 176.388 -0.049 RESID 76 (L): CA 55.983 55.983 55.394 0.589 RESID 76 (L): CB 42.330 42.330 42.611 -0.281 RESID 76 (L): H 8.635 8.635 8.352 0.283 RESID 77 (E): N 115.131 115.131 120.381 -5.250 RESID 77 (E): HA 4.408 4.408 4.499 -0.091 RESID 77 (E): C 174.734 174.734 174.742 -0.008 RESID 77 (E): CA 56.353 56.353 55.206 1.147 RESID 77 (E): CB 33.207 33.207 32.845 0.362 RESID 77 (E): H 7.252 7.252 7.720 -0.468 RESID 78 (S): N 118.016 118.016 119.275 -1.259 RESID 78 (S): HA 5.561 5.561 5.188 0.373 RESID 78 (S): C 171.968 171.968 172.699 -0.731 RESID 78 (S): CA 54.061 54.061 55.201 -1.140 RESID 78 (S): CB 64.074 64.074 63.282 0.792 RESID 78 (S): H 9.033 9.033 8.593 0.440 RESID 79 (P): CA 62.600 62.600 63.028 -0.428 RESID 79 (P): CB 32.410 32.410 32.250 0.160 RESID 80 (T): N 118.079 118.079 114.901 3.178 RESID 80 (T): HA 4.342 4.342 4.284 0.058 RESID 80 (T): C 174.494 174.494 174.323 0.171 RESID 80 (T): CA 61.453 61.453 60.354 1.099 RESID 80 (T): CB 67.797 67.797 68.242 -0.445 RESID 80 (T): H 8.670 8.670 8.218 0.452 RESID 81 (V): N 117.395 117.395 116.934 0.461 RESID 81 (V): HA 4.607 4.607 3.964 0.643 RESID 81 (V): C 175.518 175.518 175.279 0.239 RESID 81 (V): CA 59.114 59.114 62.166 -3.052 RESID 81 (V): CB 34.595 34.595 32.871 1.724 RESID 81 (V): H 7.448 7.448 7.334 0.114 RESID 82 (R): N 117.852 117.852 118.907 -1.055 RESID 82 (R): HA 4.521 4.521 4.867 -0.346 RESID 82 (R): C 176.992 176.992 175.369 1.623 RESID 82 (R): CA 56.385 56.385 54.650 1.735 RESID 82 (R): CB 31.602 31.602 30.450 1.152 RESID 82 (R): H 8.710 8.710 8.723 -0.013 RESID 83 (R): N 117.035 117.035 118.531 -1.496 RESID 83 (R): HA 5.322 5.322 4.788 0.534 RESID 83 (R): C 177.379 177.379 176.223 1.156 RESID 83 (R): CA 53.684 53.684 55.032 -1.348 RESID 83 (R): CB 33.041 33.041 34.288 -1.247 RESID 83 (R): H 7.292 7.292 7.691 -0.399 RESID 84 (G): N 114.911 114.911 110.440 4.471 RESID 84 (G): C 176.940 176.940 175.075 1.865 RESID 84 (G): CA 48.672 48.672 46.783 1.889 RESID 84 (G): H 9.255 9.255 8.409 0.846 RESID 85 (W): N 121.810 121.810 119.827 1.983 RESID 85 (W): HA 4.167 4.167 4.253 -0.086 RESID 85 (W): C 178.272 178.272 177.524 0.748 RESID 85 (W): CA 60.045 60.045 58.975 1.070 RESID 85 (W): CB 29.217 29.217 29.199 0.018 RESID 85 (W): H 9.963 9.963 8.074 1.889 RESID 86 (D): N 116.400 116.400 120.127 -3.727 RESID 86 (D): HA 4.393 4.393 4.502 -0.109 RESID 86 (D): C 178.803 178.803 178.023 0.780 RESID 86 (D): CA 57.054 57.054 56.794 0.261 RESID 86 (D): CB 40.733 40.733 40.346 0.387 RESID 86 (D): H 6.934 6.934 7.649 -0.715 RESID 87 (C): N 122.454 122.454 119.471 2.983 RESID 87 (C): HA 4.250 4.250 4.193 0.057 RESID 87 (C): C 174.956 174.956 176.445 -1.489 RESID 87 (C): CA 57.147 57.147 61.115 -3.968 RESID 87 (C): CB 37.485 37.485 25.913 11.572 RESID 87 (C): H 7.603 7.603 7.442 0.161 RESID 88 (V): N 119.192 119.192 120.845 -1.653 RESID 88 (V): HA 2.458 2.458 3.147 -0.689 RESID 88 (V): C 177.413 177.413 177.803 -0.390 RESID 88 (V): CA 66.976 66.976 66.378 0.598 RESID 88 (V): CB 30.242 30.242 31.119 -0.877 RESID 88 (V): H 7.192 7.192 7.403 -0.211 RESID 89 (R): N 118.185 118.185 118.110 0.075 RESID 89 (R): HA 3.680 3.680 3.956 -0.276 RESID 89 (R): C 178.677 178.677 177.337 1.340 RESID 89 (R): CA 59.955 59.955 58.832 1.123 RESID 89 (R): CB 29.791 29.791 29.547 0.244 RESID 89 (R): H 7.971 7.971 8.008 -0.037 RESID 90 (A): N 120.815 120.815 121.486 -0.671 RESID 90 (A): HA 4.075 4.075 4.176 -0.101 RESID 90 (A): C 177.416 177.416 178.624 -1.208 RESID 90 (A): CA 54.254 54.254 54.289 -0.035 RESID 90 (A): CB 17.436 17.436 18.886 -1.450 RESID 90 (A): H 7.453 7.453 7.349 0.104 RESID 91 (C): N 120.380 120.380 116.451 3.929 RESID 91 (C): HA 4.371 4.371 4.218 0.153 RESID 91 (C): C 176.654 176.654 175.814 0.840 RESID 91 (C): CA 57.695 57.695 61.881 -4.186 RESID 91 (C): CB 37.704 37.704 25.207 12.497 RESID 91 (C): H 7.944 7.944 7.573 0.371 RESID 92 (C): N 116.270 116.270 116.457 -0.187 RESID 92 (C): HA 4.404 4.404 4.474 -0.070 RESID 92 (C): C 175.628 175.628 176.288 -0.660 RESID 92 (C): CA 58.706 58.706 60.111 -1.405 RESID 92 (C): CB 42.149 42.149 26.597 15.552 RESID 92 (C): H 8.315 8.315 7.621 0.694 RESID 93 (T): N 107.283 107.283 112.543 -5.260 RESID 93 (T): HA 4.481 4.481 4.398 0.083 RESID 93 (T): C 173.606 173.606 175.143 -1.537 RESID 93 (T): CA 61.402 61.402 63.124 -1.722 RESID 93 (T): CB 69.046 69.046 70.028 -0.982 RESID 93 (T): H 7.445 7.445 7.736 -0.291 RESID 94 (T): N 121.432 121.432 121.820 -0.388 RESID 94 (T): HA 4.398 4.398 4.438 -0.040 RESID 94 (T): C 173.493 173.493 175.003 -1.510 RESID 94 (T): CA 62.726 62.726 63.081 -0.355 RESID 94 (T): CB 69.704 69.704 68.460 1.244 RESID 94 (T): H 7.553 7.553 7.988 -0.435 RESID 95 (Q): N 129.410 129.410 128.007 1.403 RESID 95 (Q): HA 3.944 3.944 3.999 -0.055 RESID 95 (Q): C 176.293 176.293 176.330 -0.037 RESID 95 (Q): CA 58.040 58.040 58.644 -0.604 RESID 95 (Q): CB 28.256 28.256 28.932 -0.676 RESID 95 (Q): H 8.812 8.812 8.983 -0.171 RESID 96 (N): N 115.015 115.015 114.555 0.460 RESID 96 (N): HA 4.199 4.199 4.845 -0.646 RESID 96 (N): C 172.260 172.260 173.686 -1.426 RESID 96 (N): CA 55.567 55.567 53.029 2.538 RESID 96 (N): CB 36.837 36.837 38.831 -1.994 RESID 96 (N): H 8.791 8.791 8.164 0.627 RESID 97 (C): N 115.830 115.830 121.087 -5.257 RESID 97 (C): HA 4.101 4.101 4.427 -0.326 RESID 97 (C): C 175.025 175.025 173.815 1.210 RESID 97 (C): CA 58.148 58.148 60.019 -1.871 RESID 97 (C): CB 43.234 43.234 27.137 16.097 RESID 97 (C): H 7.651 7.651 7.815 -0.164 RESID 98 (N): N 125.148 125.148 124.849 0.299 RESID 98 (N): HA 5.133 5.133 5.061 0.072 RESID 98 (N): C 171.892 171.892 174.640 -2.748 RESID 98 (N): CA 53.194 53.194 53.943 -0.749 RESID 98 (N): CB 39.948 39.948 41.733 -1.785 RESID 98 (N): H 8.736 8.736 8.336 0.400 RESID 99 (L): N 120.898 120.898 121.137 -0.239 RESID 99 (L): C 173.084 173.084 173.872 -0.788 RESID 99 (L): CA 56.120 56.120 53.511 2.609 RESID 99 (L): CB 44.328 44.328 46.078 -1.750 RESID 99 (L): H 8.200 8.200 8.291 -0.091 RESID 100 (A): N 128.085 128.085 129.016 -0.931 RESID 100 (A): C 174.938 174.938 175.280 -0.342 RESID 100 (A): CA 49.747 49.747 50.375 -0.628 RESID 100 (A): CB 20.714 20.714 20.406 0.308 RESID 100 (A): H 9.156 9.156 9.292 -0.136 RESID 101 (L): N 128.723 128.723 128.196 0.527 RESID 101 (L): HA 5.142 5.142 5.423 -0.281 RESID 101 (L): C 174.379 174.379 175.398 -1.019 RESID 101 (L): CA 53.853 53.853 54.361 -0.508 RESID 101 (L): CB 45.307 45.307 45.012 0.295 RESID 101 (L): H 9.578 9.578 8.896 0.682 RESID 102 (V): N 119.417 119.417 120.077 -0.660 RESID 102 (V): HA 5.528 5.528 5.228 0.300 RESID 102 (V): C 173.660 173.660 174.134 -0.474 RESID 102 (V): CA 58.620 58.620 58.902 -0.282 RESID 102 (V): CB 34.273 34.273 35.583 -1.310 RESID 102 (V): H 9.297 9.297 9.407 -0.110 RESID 103 (E): N 124.427 124.427 123.924 0.503 RESID 103 (E): HA 3.865 3.865 4.313 -0.448 RESID 103 (E): C 176.319 176.319 175.391 0.928 RESID 103 (E): CA 54.101 54.101 54.517 -0.416 RESID 103 (E): CB 32.201 32.201 31.610 0.591 RESID 103 (E): H 7.749 7.749 8.362 -0.613 RESID 104 (L): N 127.294 127.294 126.012 1.282 RESID 104 (L): HA 4.320 4.320 4.427 -0.107 RESID 104 (L): C 176.593 176.593 177.715 -1.122 RESID 104 (L): CA 56.084 56.084 53.013 3.071 RESID 104 (L): CB 42.391 42.391 42.719 -0.328 RESID 104 (L): H 8.323 8.323 8.303 0.020 RESID 105 (Q): N 121.361 121.361 116.526 4.835 RESID 105 (Q): C 172.868 172.868 174.588 -1.720 RESID 105 (Q): CA 53.406 53.406 56.339 -2.933 RESID 105 (Q): CB 29.729 29.729 27.898 1.831 RESID 105 (Q): H 8.095 8.095 8.384 -0.289 RESID 106 (P): HA 4.409 4.409 4.365 0.044 RESID 106 (P): C 177.770 177.770 176.799 0.971 RESID 106 (P): CA 64.485 64.485 64.969 -0.484 RESID 106 (P): CB 31.768 31.768 31.953 -0.185 RESID 107 (D): N 116.484 116.484 114.372 2.112 RESID 107 (D): HA 4.440 4.440 4.608 -0.168 RESID 107 (D): C 176.749 176.749 176.485 0.264 RESID 107 (D): CA 55.455 55.455 54.841 0.614 RESID 107 (D): CB 39.888 39.888 41.131 -1.243 RESID 107 (D): H 8.638 8.638 8.510 0.128 RESID 108 (R): N 117.895 117.895 120.711 -2.816 RESID 108 (R): HA 4.490 4.490 4.670 -0.180 RESID 108 (R): C 176.111 176.111 177.351 -1.240 RESID 108 (R): CA 55.265 55.265 55.183 0.082 RESID 108 (R): CB 31.076 31.076 30.682 0.394 RESID 108 (R): H 7.905 7.905 8.084 -0.179 RESID 109 (G): N 108.307 108.307 107.842 0.465 RESID 109 (G): C 173.949 173.949 173.874 0.075 RESID 109 (G): CA 44.551 44.551 45.448 -0.897 RESID 109 (G): H 7.753 7.753 8.450 -0.697 RESID 110 (E): N 120.035 120.035 122.918 -2.883 RESID 110 (E): HA 4.091 4.091 4.546 -0.455 RESID 110 (E): C 177.045 177.045 177.147 -0.102 RESID 110 (E): CA 58.282 58.282 55.997 2.285 RESID 110 (E): CB 29.673 29.673 31.457 -1.784 RESID 110 (E): H 8.509 8.509 8.456 0.053 RESID 111 (D): N 121.160 121.160 121.780 -0.620 RESID 111 (D): HA 4.570 4.570 4.477 0.093 RESID 111 (D): C 175.089 175.089 175.911 -0.822 RESID 111 (D): CA 54.591 54.591 57.068 -2.477 RESID 111 (D): CB 42.432 42.432 41.127 1.305 RESID 111 (D): H 8.916 8.916 8.772 0.144 RESID 112 (A): N 122.130 122.130 119.436 2.694 RESID 112 (A): C 178.120 178.120 175.891 2.229 RESID 112 (A): CA 53.259 53.259 50.507 2.752 RESID 112 (A): CB 19.770 19.770 21.313 -1.543 RESID 112 (A): H 7.361 7.361 7.548 -0.187 RESID 113 (I): N 113.780 113.780 115.046 -1.266 RESID 113 (I): HA 4.886 4.886 4.693 0.193 RESID 113 (I): C 174.258 174.258 174.896 -0.638 RESID 113 (I): CA 59.512 59.512 59.341 0.171 RESID 113 (I): CB 41.848 41.848 41.791 0.057 RESID 113 (I): H 7.667 7.667 8.110 -0.443 RESID 114 (A): N 122.673 122.673 125.158 -2.485 RESID 114 (A): C 176.984 176.984 176.698 0.286 RESID 114 (A): CA 51.564 51.564 53.170 -1.606 RESID 114 (A): CB 20.582 20.582 19.596 0.986 RESID 114 (A): H 8.904 8.904 8.843 0.061 RESID 115 (A): N 116.486 116.486 116.178 0.308 RESID 115 (A): HA 4.355 4.355 4.475 -0.120 RESID 115 (A): C 174.138 174.138 174.249 -0.111 RESID 115 (A): CA 52.320 52.320 50.683 1.637 RESID 115 (A): CB 22.983 22.983 21.411 1.572 RESID 115 (A): H 7.182 7.182 7.218 -0.036 RESID 116 (C): N 120.099 120.099 119.442 0.657 RESID 116 (C): HA 5.331 5.331 5.243 0.088 RESID 116 (C): C 176.609 176.609 172.493 4.116 RESID 116 (C): CA 53.949 53.949 56.234 -2.285 RESID 116 (C): CB 40.384 40.384 29.097 11.287 RESID 116 (C): H 8.298 8.298 7.883 0.415 RESID 117 (F): N 126.406 126.406 125.500 0.906 RESID 117 (F): HA 5.199 5.199 5.143 0.056 RESID 117 (F): C 173.385 173.385 174.380 -0.995 RESID 117 (F): CA 56.254 56.254 56.091 0.163 RESID 117 (F): CB 41.681 41.681 41.340 0.341 RESID 117 (F): H 9.712 9.712 9.118 0.594 RESID 118 (L): N 122.119 122.119 124.118 -1.999 RESID 118 (L): HA 5.166 5.166 5.400 -0.234 RESID 118 (L): C 175.097 175.097 176.120 -1.023 RESID 118 (L): CA 53.904 53.904 54.218 -0.314 RESID 118 (L): CB 42.298 42.298 43.373 -1.075 RESID 118 (L): H 8.719 8.719 9.308 -0.589 RESID 119 (I): N 125.324 125.324 122.558 2.766 RESID 119 (I): HA 4.877 4.877 4.989 -0.112 RESID 119 (I): C 173.825 173.825 175.507 -1.682 RESID 119 (I): CA 59.107 59.107 59.952 -0.845 RESID 119 (I): CB 41.510 41.510 42.208 -0.698 RESID 119 (I): H 8.986 8.986 9.147 -0.161 RESID 120 (N): N 121.534 121.534 124.654 -3.120 RESID 120 (N): HA 5.390 5.390 4.778 0.612 RESID 120 (N): C 176.098 176.098 176.061 0.037 RESID 120 (N): CA 51.457 51.457 55.045 -3.588 RESID 120 (N): CB 39.918 39.918 38.847 1.071 RESID 120 (N): H 8.694 8.694 9.114 -0.420 RESID 121 (C): N 122.779 122.779 117.415 5.364 RESID 121 (C): HA 4.483 4.483 4.126 0.357 RESID 121 (C): C 173.195 173.195 173.435 -0.240 RESID 121 (C): CA 55.764 55.764 59.609 -3.845 RESID 121 (C): CB 41.707 41.707 25.698 16.009 RESID 121 (C): H 10.668 10.668 8.574 2.094 RESID 122 (L): N 121.063 121.063 117.434 3.629 RESID 122 (L): HA 5.365 5.365 5.604 -0.239 RESID 122 (L): C 176.743 176.743 175.638 1.105 RESID 122 (L): CA 53.664 53.664 52.952 0.712 RESID 122 (L): CB 44.234 44.234 45.722 -1.488 RESID 122 (L): H 8.256 8.256 7.425 0.831 RESID 123 (Y): N 123.081 123.081 122.911 0.170 RESID 123 (Y): HA 4.043 4.043 4.761 -0.718 RESID 123 (Y): C 173.633 173.633 174.771 -1.138 RESID 123 (Y): CA 57.888 57.888 58.368 -0.480 RESID 123 (Y): CB 41.081 41.081 41.906 -0.824 RESID 123 (Y): H 8.990 8.990 9.002 -0.012 RESID 124 (E): N 128.742 128.742 126.427 2.315 RESID 124 (E): HA 3.550 3.550 3.714 -0.164 RESID 124 (E): C 174.835 174.835 175.444 -0.609 RESID 124 (E): CA 57.632 57.632 57.472 0.160 RESID 124 (E): CB 26.895 26.895 27.912 -1.017 RESID 124 (E): H 9.135 9.135 8.776 0.359 RESID 125 (Q): N 108.066 108.066 109.494 -1.428 RESID 125 (Q): HA 3.721 3.721 3.885 -0.164 RESID 125 (Q): C 174.627 174.627 174.488 0.139 RESID 125 (Q): CA 58.039 58.039 57.704 0.335 RESID 125 (Q): CB 27.328 27.328 27.737 -0.409 RESID 125 (Q): H 8.390 8.390 8.393 -0.003 RESID 126 (N): N 118.528 118.528 117.227 1.301 RESID 126 (N): C 173.713 173.713 174.499 -0.786 RESID 126 (N): CA 52.189 52.189 52.501 -0.312 RESID 126 (N): CB 40.801 40.801 39.938 0.863 RESID 126 (N): H 8.092 8.092 7.997 0.095 RESID 127 (F): N 124.680 124.680 122.379 2.301 RESID 127 (F): HA 5.037 5.037 4.825 0.212 RESID 127 (F): C 177.125 177.125 176.685 0.440 RESID 127 (F): CA 58.413 58.413 56.984 1.429 RESID 127 (F): CB 39.244 39.244 38.030 1.214 RESID 127 (F): H 9.026 9.026 8.919 0.107 RESID 128 (V): N 119.455 119.455 117.822 1.633 RESID 128 (V): C 175.886 175.886 175.760 0.126 RESID 128 (V): CA 60.919 60.919 62.133 -1.214 RESID 128 (V): CB 33.194 33.194 31.162 2.033 RESID 128 (V): H 8.364 8.364 7.578 0.786 RESID 129 (C): N 116.130 116.130 120.078 -3.948 RESID 129 (C): HA 3.477 3.477 3.758 -0.281 RESID 129 (C): C 170.569 170.569 174.471 -3.902 RESID 129 (C): CA 56.150 56.150 59.590 -3.441 RESID 129 (C): CB 44.617 44.617 25.627 18.990 RESID 129 (C): H 5.390 5.390 7.255 -1.865 RESID 130 (K): N 120.071 120.071 126.644 -6.573 RESID 130 (K): HA 4.561 4.561 4.318 0.243 RESID 130 (K): C 176.853 176.853 174.602 2.251 RESID 130 (K): CA 53.887 53.887 53.982 -0.095 RESID 130 (K): CB 35.642 35.642 34.270 1.372 RESID 130 (K): H 8.066 8.066 8.603 -0.537 RESID 131 (F): N 118.415 118.415 119.813 -1.398 RESID 131 (F): HA 4.607 4.607 5.516 -0.909 RESID 131 (F): C 174.013 174.013 175.169 -1.156 RESID 131 (F): CA 57.711 57.711 56.239 1.472 RESID 131 (F): CB 44.080 44.080 43.577 0.503 RESID 131 (F): H 8.714 8.714 8.282 0.432 RESID 132 (A): N 124.209 124.209 122.941 1.268 RESID 132 (A): HA 4.617 4.617 5.056 -0.439 RESID 132 (A): C 174.352 174.352 174.396 -0.044 RESID 132 (A): CA 51.441 51.441 49.309 2.132 RESID 132 (A): CB 20.464 20.464 20.944 -0.480 RESID 132 (A): H 9.295 9.295 9.124 0.171 RESID 133 (P): HA 4.883 4.883 5.322 -0.439 RESID 133 (P): C 173.923 173.923 176.454 -2.531 RESID 133 (P): CA 63.071 63.071 62.643 0.428 RESID 133 (P): CB 31.603 31.603 32.422 -0.819 RESID 134 (R): N 126.071 126.071 122.206 3.865 RESID 134 (R): HA 4.255 4.255 4.640 -0.385 RESID 134 (R): C 177.065 177.065 176.463 0.602 RESID 134 (R): CA 57.164 57.164 55.212 1.952 RESID 134 (R): CB 32.183 32.183 33.482 -1.299 RESID 134 (R): H 8.672 8.672 8.549 0.123 RESID 135 (E): N 125.683 125.683 122.501 3.182 RESID 135 (E): HA 4.353 4.353 4.496 -0.143 RESID 135 (E): C 178.081 178.081 177.132 0.949 RESID 135 (E): CA 57.651 57.651 57.524 0.127 RESID 135 (E): CB 29.996 29.996 29.847 0.149 RESID 135 (E): H 8.603 8.603 8.906 -0.303 RESID 136 (G): N 110.031 110.031 107.886 2.145 RESID 136 (G): C 173.079 173.079 172.339 0.740 RESID 136 (G): CA 45.778 45.778 44.629 1.149 RESID 136 (G): H 9.036 9.036 8.332 0.704 RESID 137 (F): HA 5.675 5.675 5.643 0.032 RESID 137 (F): C 174.936 174.936 174.149 0.787 RESID 137 (F): CA 56.084 56.084 56.309 -0.224 RESID 137 (F): CB 44.696 44.696 42.956 1.740 RESID 138 (I): N 117.417 117.417 114.616 2.801 RESID 138 (I): HA 4.507 4.507 4.715 -0.208 RESID 138 (I): C 173.858 173.858 173.450 0.408 RESID 138 (I): CA 60.620 60.620 59.675 0.945 RESID 138 (I): CB 42.597 42.597 41.432 1.165 RESID 138 (I): H 8.777 8.777 8.590 0.187 RESID 139 (N): N 117.201 117.201 116.782 0.419 RESID 139 (N): HA 6.059 6.059 5.604 0.455 RESID 139 (N): C 173.721 173.721 174.121 -0.400 RESID 139 (N): CA 50.230 50.230 51.790 -1.560 RESID 139 (N): CB 43.861 43.861 42.459 1.402 RESID 139 (N): H 8.872 8.872 8.446 0.426 RESID 140 (Y): N 123.991 123.991 120.024 3.967 RESID 140 (Y): HA 5.178 5.178 4.873 0.305 RESID 140 (Y): C 174.791 174.791 175.241 -0.450 RESID 140 (Y): CA 57.072 57.072 58.323 -1.251 RESID 140 (Y): CB 41.670 41.670 39.901 1.770 RESID 140 (Y): H 9.526 9.526 8.956 0.570 RESID 141 (L): N 122.779 122.779 120.146 2.633 RESID 141 (L): C 175.404 175.404 177.494 -2.090 RESID 141 (L): CA 55.103 55.103 52.806 2.297 RESID 141 (L): CB 45.161 45.161 46.389 -1.228 RESID 141 (L): H 9.010 9.010 9.003 0.007 RESID 142 (T): N 113.189 113.189 111.484 1.705 RESID 142 (T): HA 4.061 4.061 3.740 0.321 RESID 142 (T): C 175.940 175.940 175.895 0.045 RESID 142 (T): CA 61.389 61.389 61.052 0.337 RESID 142 (T): CB 69.779 69.779 69.609 0.170 RESID 142 (T): H 7.737 7.737 8.113 -0.376 RESID 143 (R): N 120.975 120.975 119.707 1.268 RESID 143 (R): HA 3.938 3.938 3.999 -0.061 RESID 143 (R): C 178.690 178.690 177.091 1.599 RESID 143 (R): CA 59.748 59.748 58.988 0.760 RESID 143 (R): CB 30.145 30.145 29.564 0.581 RESID 143 (R): H 8.149 8.149 8.737 -0.588 RESID 144 (E): N 116.997 116.997 119.559 -2.562 RESID 144 (E): HA 4.109 4.109 4.343 -0.234 RESID 144 (E): C 178.442 178.442 178.084 0.358 RESID 144 (E): CA 59.863 59.863 58.024 1.839 RESID 144 (E): CB 29.582 29.582 31.084 -1.502 RESID 144 (E): H 8.622 8.622 7.512 1.110 RESID 145 (V): N 111.213 111.213 120.643 -9.430 RESID 145 (V): HA 4.411 4.411 3.879 0.532 RESID 145 (V): C 176.965 176.965 177.003 -0.038 RESID 145 (V): CA 62.594 62.594 63.681 -1.087 RESID 145 (V): CB 32.082 32.082 32.234 -0.152 RESID 145 (V): H 7.227 7.227 8.154 -0.927 RESID 146 (Y): N 123.512 123.512 121.062 2.450 RESID 146 (Y): HA 3.880 3.880 4.041 -0.161 RESID 146 (Y): C 176.377 176.377 176.863 -0.486 RESID 146 (Y): CA 62.537 62.537 61.782 0.755 RESID 146 (Y): CB 38.339 38.339 38.399 -0.060 RESID 146 (Y): H 8.492 8.492 8.660 -0.168 RESID 147 (R): N 116.680 116.680 115.572 1.108 RESID 147 (R): HA 3.814 3.814 3.946 -0.132 RESID 147 (R): C 178.858 178.858 178.373 0.485 RESID 147 (R): CA 59.696 59.696 58.515 1.181 RESID 147 (R): CB 29.665 29.665 29.238 0.427 RESID 147 (R): H 8.053 8.053 8.043 0.010 RESID 148 (S): N 115.306 115.306 114.223 1.083 RESID 148 (S): HA 3.998 3.998 4.195 -0.197 RESID 148 (S): C 175.786 175.786 175.929 -0.143 RESID 148 (S): CA 62.006 62.006 60.075 1.931 RESID 148 (S): H 7.139 7.139 7.554 -0.415 RESID 149 (Y): N 123.207 123.207 122.277 0.930 RESID 149 (Y): C 175.831 175.831 177.630 -1.799 RESID 149 (Y): CA 60.600 60.600 61.125 -0.525 RESID 149 (Y): CB 38.781 38.781 38.440 0.341 RESID 149 (Y): H 7.253 7.253 7.420 -0.167 RESID 150 (R): N 118.708 118.708 116.924 1.784 RESID 150 (R): HA 3.346 3.346 3.997 -0.651 RESID 150 (R): C 177.644 177.644 177.786 -0.142 RESID 150 (R): CA 57.323 57.323 57.120 0.203 RESID 150 (R): CB 28.854 28.854 29.232 -0.378 RESID 150 (R): H 8.441 8.441 7.575 0.866 RESID 151 (Q): N 116.551 116.551 115.363 1.188 RESID 151 (Q): HA 3.957 3.957 4.158 -0.201 RESID 151 (Q): C 177.987 177.987 177.016 0.971 RESID 151 (Q): CA 58.341 58.341 57.535 0.806 RESID 151 (Q): CB 28.464 28.464 28.347 0.117 RESID 151 (Q): H 7.332 7.332 7.564 -0.232 RESID 152 (L): N 118.877 118.877 112.112 6.765 RESID 152 (L): HA 4.179 4.179 4.614 -0.435 RESID 152 (L): C 179.070 179.070 177.193 1.877 RESID 152 (L): CA 57.082 57.082 55.511 1.571 RESID 152 (L): CB 41.688 41.688 42.379 -0.691 RESID 152 (L): H 7.106 7.106 7.243 -0.137 RESID 153 (V): N 119.076 119.076 112.769 6.307 RESID 153 (V): HA 2.860 2.860 4.079 -1.219 RESID 153 (V): C 177.421 177.421 176.141 1.280 RESID 153 (V): CA 64.583 64.583 61.904 2.679 RESID 153 (V): CB 31.518 31.518 33.422 -1.904 RESID 153 (V): H 7.427 7.427 7.145 0.282 RESID 154 (D): N 119.888 119.888 122.926 -3.038 RESID 154 (D): C 177.422 177.422 176.041 1.381 RESID 154 (D): CA 56.071 56.071 53.965 2.106 RESID 154 (D): CB 40.349 40.349 40.379 -0.030 RESID 154 (D): H 7.930 7.930 7.898 0.032 RESID 155 (H): N 117.821 117.821 122.824 -5.003 RESID 155 (H): CA 57.756 57.756 57.195 0.561 RESID 155 (H): CB 30.180 30.180 29.913 0.267 RESID 155 (H): H 7.680 7.680 8.642 -0.962 RESID 156 (H): N 119.180 119.180 115.483 3.697 RESID 156 (H): CA 57.931 57.931 54.849 3.082 RESID 156 (H): CB 30.300 30.300 31.155 -0.855 RESID 156 (H): H 7.868 7.868 7.444 0.423 N HA C CA CB H RESID 49 (D): 0.714 ----- ----- -1.095 0.548 -0.126 RESID 51 (L): ----- -0.132 0.902 1.064 -0.304 ----- RESID 52 (N): -0.383 0.001 0.362 0.051 -0.567 0.098 RESID 53 (S): -1.369 ----- ----- -0.097 0.421 0.238 RESID 54 (F): -0.146 ----- -0.573 -1.474 2.651 -0.416 RESID 55 (T): -2.564 -0.018 0.036 0.407 0.223 -0.274 RESID 56 (A): -0.117 0.233 1.060 1.133 0.139 0.200 RESID 57 (G): -3.360 ----- ----- 0.672 ----- -0.224 RESID 59 (P): ----- -0.033 0.074 1.352 -0.307 ----- RESID 60 (G): 1.060 ----- 0.417 0.696 ----- -0.361 RESID 61 (F): 1.090 ----- 0.828 1.369 -2.684 0.647 RESID 62 (V): 5.036 -0.269 0.081 0.380 0.579 -1.191 RESID 63 (L): 1.963 -1.398 -1.057 0.711 1.815 -1.262 RESID 64 (D): -1.264 ----- 1.793 -2.057 -0.435 0.203 RESID 65 (T): ----- ----- -0.514 ----- -0.691 ----- RESID 66 (Q): 1.639 -0.301 3.008 1.577 0.221 0.139 RESID 67 (A): -0.012 -0.378 -1.877 0.727 -0.968 0.425 RESID 68 (S): -1.096 -0.096 -0.471 1.047 -2.459 -0.075 RESID 69 (V): 7.906 -0.053 -0.218 1.366 -0.195 0.560 RESID 70 (S): 3.773 -0.000 -1.064 2.394 ----- -0.022 RESID 71 (N): 0.493 0.141 -0.466 -0.406 0.623 -0.346 RESID 72 (G): -1.482 ----- 1.213 0.083 ----- -0.005 RESID 73 (A): 1.861 -0.365 -0.335 0.828 -0.062 0.191 RESID 74 (T): -2.559 0.116 0.278 -0.041 -0.154 0.241 RESID 75 (F): -1.789 -0.234 -0.395 1.078 0.046 0.012 RESID 76 (L): 1.702 -0.271 -0.049 0.589 -0.281 0.283 RESID 77 (E): -5.250 -0.091 -0.008 1.147 0.362 -0.468 RESID 78 (S): -1.259 0.373 -0.731 -1.140 0.792 0.440 RESID 79 (P): ----- ----- ----- -0.428 0.160 ----- RESID 80 (T): 3.178 0.058 0.171 1.099 -0.445 0.452 RESID 81 (V): 0.461 0.643 0.239 -3.052 1.724 0.114 RESID 82 (R): -1.055 -0.346 1.623 1.735 1.152 -0.013 RESID 83 (R): -1.496 0.534 1.156 -1.348 -1.247 -0.399 RESID 84 (G): 4.471 ----- 1.865 1.889 ----- 0.846 RESID 85 (W): 1.983 -0.086 0.748 1.070 0.018 1.889 RESID 86 (D): -3.727 -0.109 0.780 0.261 0.387 -0.715 RESID 87 (C): 2.983 0.057 -1.489 -3.968 11.572 0.161 RESID 88 (V): -1.653 -0.689 -0.390 0.598 -0.877 -0.211 RESID 89 (R): 0.075 -0.276 1.340 1.123 0.244 -0.037 RESID 90 (A): -0.671 -0.101 -1.208 -0.035 -1.450 0.104 RESID 91 (C): 3.929 0.153 0.840 -4.186 12.497 0.371 RESID 92 (C): -0.187 -0.070 -0.660 -1.405 15.552 0.694 RESID 93 (T): -5.260 0.083 -1.537 -1.722 -0.982 -0.291 RESID 94 (T): -0.388 -0.040 -1.510 -0.355 1.244 -0.435 RESID 95 (Q): 1.403 -0.055 -0.037 -0.604 -0.676 -0.171 RESID 96 (N): 0.460 -0.646 -1.426 2.538 -1.994 0.627 RESID 97 (C): -5.257 -0.326 1.210 -1.871 16.097 -0.164 RESID 98 (N): 0.299 0.072 -2.748 -0.749 -1.785 0.400 RESID 99 (L): -0.239 ----- -0.788 2.609 -1.750 -0.091 RESID 100 (A): -0.931 ----- -0.342 -0.628 0.308 -0.136 RESID 101 (L): 0.527 -0.281 -1.019 -0.508 0.295 0.682 RESID 102 (V): -0.660 0.300 -0.474 -0.282 -1.310 -0.110 RESID 103 (E): 0.503 -0.448 0.928 -0.416 0.591 -0.613 RESID 104 (L): 1.282 -0.107 -1.122 3.071 -0.328 0.020 RESID 105 (Q): 4.835 ----- -1.720 -2.933 1.831 -0.289 RESID 106 (P): ----- 0.044 0.971 -0.484 -0.185 ----- RESID 107 (D): 2.112 -0.168 0.264 0.614 -1.243 0.128 RESID 108 (R): -2.816 -0.180 -1.240 0.082 0.394 -0.179 RESID 109 (G): 0.465 ----- 0.075 -0.897 ----- -0.697 RESID 110 (E): -2.883 -0.455 -0.102 2.285 -1.784 0.053 RESID 111 (D): -0.620 0.093 -0.822 -2.477 1.305 0.144 RESID 112 (A): 2.694 ----- 2.229 2.752 -1.543 -0.187 RESID 113 (I): -1.266 0.193 -0.638 0.171 0.057 -0.443 RESID 114 (A): -2.485 ----- 0.286 -1.606 0.986 0.061 RESID 115 (A): 0.308 -0.120 -0.111 1.637 1.572 -0.036 RESID 116 (C): 0.657 0.088 4.116 -2.285 11.287 0.415 RESID 117 (F): 0.906 0.056 -0.995 0.163 0.341 0.594 RESID 118 (L): -1.999 -0.234 -1.023 -0.314 -1.075 -0.589 RESID 119 (I): 2.766 -0.112 -1.682 -0.845 -0.698 -0.161 RESID 120 (N): -3.120 0.612 0.037 -3.588 1.071 -0.420 RESID 121 (C): 5.364 0.357 -0.240 -3.845 16.009 2.094 RESID 122 (L): 3.629 -0.239 1.105 0.712 -1.488 0.831 RESID 123 (Y): 0.170 -0.718 -1.138 -0.480 -0.824 -0.012 RESID 124 (E): 2.315 -0.164 -0.609 0.160 -1.017 0.359 RESID 125 (Q): -1.428 -0.164 0.139 0.335 -0.409 -0.003 RESID 126 (N): 1.301 ----- -0.786 -0.312 0.863 0.095 RESID 127 (F): 2.301 0.212 0.440 1.429 1.214 0.107 RESID 128 (V): 1.633 ----- 0.126 -1.214 2.033 0.786 RESID 129 (C): -3.948 -0.281 -3.902 -3.441 18.990 -1.865 RESID 130 (K): -6.573 0.243 2.251 -0.095 1.372 -0.537 RESID 131 (F): -1.398 -0.909 -1.156 1.472 0.503 0.432 RESID 132 (A): 1.268 -0.439 -0.044 2.132 -0.480 0.171 RESID 133 (P): ----- -0.439 -2.531 0.428 -0.819 ----- RESID 134 (R): 3.865 -0.385 0.602 1.952 -1.299 0.123 RESID 135 (E): 3.182 -0.143 0.949 0.127 0.149 -0.303 RESID 136 (G): 2.145 ----- 0.740 1.149 ----- 0.704 RESID 137 (F): ----- 0.032 0.787 -0.224 1.740 ----- RESID 138 (I): 2.801 -0.208 0.408 0.945 1.165 0.187 RESID 139 (N): 0.419 0.455 -0.400 -1.560 1.402 0.426 RESID 140 (Y): 3.967 0.305 -0.450 -1.251 1.770 0.570 RESID 141 (L): 2.633 ----- -2.090 2.297 -1.228 0.007 RESID 142 (T): 1.705 0.321 0.045 0.337 0.170 -0.376 RESID 143 (R): 1.268 -0.061 1.599 0.760 0.581 -0.588 RESID 144 (E): -2.562 -0.234 0.358 1.839 -1.502 1.110 RESID 145 (V): -9.430 0.532 -0.038 -1.087 -0.152 -0.927 RESID 146 (Y): 2.450 -0.161 -0.486 0.755 -0.060 -0.168 RESID 147 (R): 1.108 -0.132 0.485 1.181 0.427 0.010 RESID 148 (S): 1.083 -0.197 -0.143 1.931 ----- -0.415 RESID 149 (Y): 0.930 ----- -1.799 -0.525 0.341 -0.167 RESID 150 (R): 1.784 -0.651 -0.142 0.203 -0.378 0.866 RESID 151 (Q): 1.188 -0.201 0.971 0.806 0.117 -0.232 RESID 152 (L): 6.765 -0.435 1.877 1.571 -0.691 -0.137 RESID 153 (V): 6.307 -1.219 1.280 2.679 -1.904 0.282 RESID 154 (D): -3.038 ----- 1.381 2.106 -0.030 0.032 RESID 155 (H): -5.003 ----- ----- 0.561 0.267 -0.962 RESID 156 (H): 3.697 ----- ----- 3.082 -0.855 0.423 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 99 Average Difference: -0.364 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 91 Average Difference: 0.076 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 100 Average Difference: 0.023 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 106 Average Difference: -0.136 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 4.071 ppm Count: 99 Average Difference: -0.979 +/- 3.972 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 99 Average Difference: -0.032 +/- 0.558 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 53.352 -0.448 RESID 48 (A): CB 19.222 19.222 18.117 1.105 RESID 49 (D): N 119.661 119.661 115.840 3.821 RESID 49 (D): CA 54.277 54.277 53.114 1.163 RESID 49 (D): CB 41.062 41.062 42.365 -1.303 RESID 49 (D): H 8.462 8.462 7.942 0.520 RESID 51 (L): HA 4.052 4.052 4.159 -0.107 RESID 51 (L): C 178.514 178.514 177.315 1.199 RESID 51 (L): CA 58.049 58.049 56.182 1.867 RESID 51 (L): CB 41.193 41.193 41.248 -0.055 RESID 52 (N): N 113.819 113.819 115.161 -1.342 RESID 52 (N): HA 4.835 4.835 5.035 -0.200 RESID 52 (N): C 175.964 175.964 175.505 0.459 RESID 52 (N): CA 54.096 54.096 53.566 0.530 RESID 52 (N): CB 38.883 38.883 39.641 -0.758 RESID 52 (N): H 7.853 7.853 8.127 -0.274 RESID 53 (S): N 114.357 114.357 115.970 -1.613 RESID 53 (S): CA 59.908 59.908 59.221 0.687 RESID 53 (S): CB 64.395 64.395 63.907 0.488 RESID 53 (S): H 8.023 8.023 8.174 -0.151 RESID 54 (F): N 121.037 121.037 119.340 1.697 RESID 54 (F): C 175.522 175.522 173.574 1.948 RESID 54 (F): CA 58.064 58.064 55.292 2.772 RESID 54 (F): CB 43.053 43.053 42.659 0.394 RESID 54 (F): H 7.731 7.731 7.660 0.071 RESID 55 (T): N 116.535 116.535 115.478 1.057 RESID 55 (T): HA 4.654 4.654 3.948 0.706 RESID 55 (T): C 173.301 173.301 172.727 0.574 RESID 55 (T): CA 61.420 61.420 60.465 0.955 RESID 55 (T): CB 71.388 71.388 71.543 -0.155 RESID 55 (T): H 8.929 8.929 8.737 0.192 RESID 56 (A): N 129.359 129.359 127.732 1.627 RESID 56 (A): HA 4.315 4.315 4.266 0.049 RESID 56 (A): C 178.305 178.305 177.409 0.896 RESID 56 (A): CA 52.871 52.871 52.198 0.673 RESID 56 (A): CB 19.324 19.324 19.138 0.186 RESID 56 (A): H 8.907 8.907 8.141 0.766 RESID 57 (G): N 106.331 106.331 109.329 -2.998 RESID 57 (G): CA 44.611 44.611 43.680 0.931 RESID 57 (G): H 7.978 7.978 7.916 0.062 RESID 59 (P): HA 4.324 4.324 4.323 0.001 RESID 59 (P): C 177.466 177.466 177.669 -0.203 RESID 59 (P): CA 64.484 64.484 62.755 1.729 RESID 59 (P): CB 31.735 31.735 32.029 -0.294 RESID 60 (G): N 109.688 109.688 107.568 2.120 RESID 60 (G): C 173.555 173.555 173.325 0.230 RESID 60 (G): CA 45.541 45.541 45.160 0.382 RESID 60 (G): H 8.402 8.402 8.728 -0.326 RESID 61 (F): N 122.491 122.491 122.112 0.379 RESID 61 (F): C 175.146 175.146 175.013 0.133 RESID 61 (F): CA 58.282 58.282 56.494 1.788 RESID 61 (F): CB 38.699 38.699 40.282 -1.583 RESID 61 (F): H 7.957 7.957 7.056 0.901 RESID 62 (V): N 121.128 121.128 116.246 4.882 RESID 62 (V): HA 5.085 5.085 5.244 -0.159 RESID 62 (V): C 174.937 174.937 174.680 0.257 RESID 62 (V): CA 59.708 59.708 59.266 0.442 RESID 62 (V): CB 36.432 36.432 36.048 0.384 RESID 62 (V): H 7.994 7.994 8.932 -0.938 RESID 63 (L): N 124.386 124.386 123.618 0.768 RESID 63 (L): HA 3.316 3.316 4.805 -1.489 RESID 63 (L): C 175.278 175.278 177.205 -1.927 RESID 63 (L): CA 56.288 56.288 55.547 0.741 RESID 63 (L): CB 44.118 44.118 42.907 1.211 RESID 63 (L): H 7.572 7.572 9.031 -1.459 RESID 64 (D): N 126.746 126.746 123.474 3.272 RESID 64 (D): C 177.801 177.801 177.319 0.482 RESID 64 (D): CA 51.721 51.721 54.689 -2.968 RESID 64 (D): CB 40.398 40.398 41.026 -0.628 RESID 64 (D): H 8.552 8.552 8.420 0.132 RESID 65 (T): C 175.002 175.002 175.132 -0.130 RESID 65 (T): CB 67.919 67.919 67.102 0.817 RESID 66 (Q): N 120.804 120.804 120.502 0.302 RESID 66 (Q): HA 3.877 3.877 3.985 -0.108 RESID 66 (Q): C 178.901 178.901 177.658 1.243 RESID 66 (Q): CA 59.416 59.416 58.511 0.905 RESID 66 (Q): CB 27.924 27.924 28.328 -0.405 RESID 66 (Q): H 8.447 8.447 8.281 0.166 RESID 67 (A): N 121.267 121.267 121.669 -0.402 RESID 67 (A): HA 3.957 3.957 4.118 -0.161 RESID 67 (A): C 176.777 176.777 178.417 -1.640 RESID 67 (A): CA 54.324 54.324 54.568 -0.244 RESID 67 (A): CB 18.620 18.620 17.891 0.729 RESID 67 (A): H 7.791 7.791 7.826 -0.035 RESID 68 (S): N 113.339 113.339 112.354 0.985 RESID 68 (S): HA 4.061 4.061 4.155 -0.094 RESID 68 (S): C 175.875 175.875 176.611 -0.736 RESID 68 (S): CA 62.970 62.970 60.151 2.819 RESID 68 (S): CB 61.330 61.330 63.048 -1.718 RESID 68 (S): H 7.785 7.785 7.839 -0.054 RESID 69 (V): N 125.140 125.140 117.620 7.520 RESID 69 (V): HA 4.076 4.076 4.199 -0.123 RESID 69 (V): C 176.384 176.384 176.975 -0.591 RESID 69 (V): CA 65.731 65.731 64.877 0.854 RESID 69 (V): CB 31.489 31.489 30.776 0.713 RESID 69 (V): H 8.572 8.572 7.991 0.581 RESID 70 (S): N 116.704 116.704 114.173 2.531 RESID 70 (S): HA 4.229 4.229 4.272 -0.043 RESID 70 (S): C 174.101 174.101 175.515 -1.414 RESID 70 (S): CA 61.627 61.627 59.106 2.521 RESID 70 (S): H 7.951 7.951 7.628 0.323 RESID 71 (N): N 117.576 117.576 116.995 0.581 RESID 71 (N): HA 4.802 4.802 4.675 0.127 RESID 71 (N): C 174.332 174.332 174.900 -0.568 RESID 71 (N): CA 52.439 52.439 52.943 -0.504 RESID 71 (N): CB 40.467 40.467 39.977 0.490 RESID 71 (N): H 7.131 7.131 7.529 -0.398 RESID 72 (G): N 103.925 103.925 105.523 -1.598 RESID 72 (G): C 174.710 174.710 173.487 1.223 RESID 72 (G): CA 44.549 44.549 44.532 0.017 RESID 72 (G): H 7.338 7.338 7.445 -0.107 RESID 73 (A): N 124.942 124.942 123.256 1.686 RESID 73 (A): HA 4.172 4.172 4.499 -0.327 RESID 73 (A): C 175.896 175.896 176.139 -0.243 RESID 73 (A): CA 52.673 52.673 52.124 0.549 RESID 73 (A): CB 20.056 20.056 20.157 -0.101 RESID 73 (A): H 8.032 8.032 7.734 0.298 RESID 74 (T): N 113.423 113.423 116.043 -2.620 RESID 74 (T): HA 4.678 4.678 4.565 0.113 RESID 74 (T): C 173.339 173.339 173.303 0.036 RESID 74 (T): CA 61.545 61.545 61.469 0.076 RESID 74 (T): CB 71.319 71.319 71.499 -0.180 RESID 74 (T): H 8.530 8.530 8.273 0.257 RESID 75 (F): N 128.180 128.180 130.308 -2.128 RESID 75 (F): HA 4.604 4.604 4.897 -0.293 RESID 75 (F): C 174.623 174.623 175.126 -0.503 RESID 75 (F): CA 57.616 57.616 55.293 2.323 RESID 75 (F): CB 38.675 38.675 37.687 0.988 RESID 75 (F): H 9.146 9.146 9.079 0.067 RESID 76 (L): N 127.849 127.849 124.816 3.033 RESID 76 (L): HA 4.351 4.351 4.453 -0.102 RESID 76 (L): C 176.339 176.339 176.794 -0.455 RESID 76 (L): CA 55.983 55.983 56.022 -0.039 RESID 76 (L): CB 42.330 42.330 42.194 0.136 RESID 76 (L): H 8.635 8.635 8.060 0.575 RESID 77 (E): N 115.131 115.131 119.760 -4.629 RESID 77 (E): HA 4.408 4.408 4.553 -0.145 RESID 77 (E): C 174.734 174.734 174.532 0.202 RESID 77 (E): CA 56.353 56.353 55.180 1.173 RESID 77 (E): CB 33.207 33.207 33.056 0.151 RESID 77 (E): H 7.252 7.252 7.780 -0.528 RESID 78 (S): N 118.016 118.016 118.899 -0.883 RESID 78 (S): HA 5.561 5.561 5.301 0.260 RESID 78 (S): C 171.968 171.968 172.854 -0.886 RESID 78 (S): CA 54.061 54.061 54.946 -0.885 RESID 78 (S): CB 64.074 64.074 63.732 0.342 RESID 78 (S): H 9.033 9.033 8.597 0.436 RESID 79 (P): CA 62.600 62.600 62.893 -0.293 RESID 79 (P): CB 32.410 32.410 32.200 0.210 RESID 80 (T): N 118.079 118.079 117.044 1.035 RESID 80 (T): HA 4.342 4.342 4.281 0.061 RESID 80 (T): C 174.494 174.494 174.489 0.005 RESID 80 (T): CA 61.453 61.453 60.854 0.599 RESID 80 (T): CB 67.797 67.797 68.266 -0.469 RESID 80 (T): H 8.670 8.670 8.415 0.255 RESID 81 (V): N 117.395 117.395 115.669 1.726 RESID 81 (V): HA 4.607 4.607 3.984 0.623 RESID 81 (V): C 175.518 175.518 175.992 -0.474 RESID 81 (V): CA 59.114 59.114 61.954 -2.840 RESID 81 (V): CB 34.595 34.595 32.035 2.560 RESID 81 (V): H 7.448 7.448 7.379 0.069 RESID 82 (R): N 117.852 117.852 118.329 -0.477 RESID 82 (R): HA 4.521 4.521 5.010 -0.489 RESID 82 (R): C 176.992 176.992 175.872 1.120 RESID 82 (R): CA 56.385 56.385 54.755 1.630 RESID 82 (R): CB 31.602 31.602 30.705 0.897 RESID 82 (R): H 8.710 8.710 8.627 0.083 RESID 83 (R): N 117.035 117.035 118.549 -1.514 RESID 83 (R): HA 5.322 5.322 4.809 0.513 RESID 83 (R): C 177.379 177.379 176.345 1.034 RESID 83 (R): CA 53.684 53.684 54.764 -1.080 RESID 83 (R): CB 33.041 33.041 33.926 -0.885 RESID 83 (R): H 7.292 7.292 7.790 -0.498 RESID 84 (G): N 114.911 114.911 110.228 4.683 RESID 84 (G): C 176.940 176.940 175.163 1.777 RESID 84 (G): CA 48.672 48.672 46.899 1.773 RESID 84 (G): H 9.255 9.255 8.403 0.852 RESID 85 (W): N 121.810 121.810 120.322 1.488 RESID 85 (W): HA 4.167 4.167 4.207 -0.040 RESID 85 (W): C 178.272 178.272 178.249 0.023 RESID 85 (W): CA 60.045 60.045 58.888 1.157 RESID 85 (W): CB 29.217 29.217 29.269 -0.052 RESID 85 (W): H 9.963 9.963 8.262 1.701 RESID 86 (D): N 116.400 116.400 120.118 -3.718 RESID 86 (D): HA 4.393 4.393 4.533 -0.140 RESID 86 (D): C 178.803 178.803 177.899 0.904 RESID 86 (D): CA 57.054 57.054 56.597 0.457 RESID 86 (D): CB 40.733 40.733 40.318 0.415 RESID 86 (D): H 6.934 6.934 7.765 -0.831 RESID 87 (C): N 122.454 122.454 119.254 3.200 RESID 87 (C): HA 4.250 4.250 4.279 -0.029 RESID 87 (C): C 174.956 174.956 176.678 -1.722 RESID 87 (C): CA 57.147 57.147 60.882 -3.735 RESID 87 (C): CB 37.485 37.485 26.495 10.989 RESID 87 (C): H 7.603 7.603 7.510 0.093 RESID 88 (V): N 119.192 119.192 118.555 0.637 RESID 88 (V): HA 2.458 2.458 3.561 -1.103 RESID 88 (V): C 177.413 177.413 177.226 0.187 RESID 88 (V): CA 66.976 66.976 65.451 1.525 RESID 88 (V): CB 30.242 30.242 30.999 -0.757 RESID 88 (V): H 7.192 7.192 7.476 -0.284 RESID 89 (R): N 118.185 118.185 118.739 -0.554 RESID 89 (R): HA 3.680 3.680 4.052 -0.372 RESID 89 (R): C 178.677 178.677 177.716 0.961 RESID 89 (R): CA 59.955 59.955 58.741 1.214 RESID 89 (R): CB 29.791 29.791 29.528 0.263 RESID 89 (R): H 7.971 7.971 7.614 0.357 RESID 90 (A): N 120.815 120.815 122.279 -1.464 RESID 90 (A): HA 4.075 4.075 4.181 -0.106 RESID 90 (A): C 177.416 177.416 178.972 -1.556 RESID 90 (A): CA 54.254 54.254 54.531 -0.277 RESID 90 (A): CB 17.436 17.436 18.142 -0.706 RESID 90 (A): H 7.453 7.453 7.347 0.106 RESID 91 (C): N 120.380 120.380 115.981 4.399 RESID 91 (C): HA 4.371 4.371 4.262 0.109 RESID 91 (C): C 176.654 176.654 175.918 0.736 RESID 91 (C): CA 57.695 57.695 61.628 -3.933 RESID 91 (C): CB 37.704 37.704 25.630 12.074 RESID 91 (C): H 7.944 7.944 7.629 0.315 RESID 92 (C): N 116.270 116.270 115.682 0.588 RESID 92 (C): HA 4.404 4.404 4.424 -0.020 RESID 92 (C): C 175.628 175.628 176.516 -0.888 RESID 92 (C): CA 58.706 58.706 59.989 -1.283 RESID 92 (C): CB 42.149 42.149 26.655 15.494 RESID 92 (C): H 8.315 8.315 7.677 0.638 RESID 93 (T): N 107.283 107.283 111.901 -4.618 RESID 93 (T): HA 4.481 4.481 4.311 0.170 RESID 93 (T): C 173.606 173.606 175.093 -1.487 RESID 93 (T): CA 61.402 61.402 63.444 -2.042 RESID 93 (T): CB 69.046 69.046 69.734 -0.688 RESID 93 (T): H 7.445 7.445 7.625 -0.180 RESID 94 (T): N 121.432 121.432 121.746 -0.314 RESID 94 (T): HA 4.398 4.398 4.394 0.004 RESID 94 (T): C 173.493 173.493 174.777 -1.284 RESID 94 (T): CA 62.726 62.726 62.805 -0.079 RESID 94 (T): CB 69.704 69.704 68.818 0.886 RESID 94 (T): H 7.553 7.553 8.104 -0.551 RESID 95 (Q): N 129.410 129.410 128.753 0.657 RESID 95 (Q): HA 3.944 3.944 4.016 -0.072 RESID 95 (Q): C 176.293 176.293 176.519 -0.226 RESID 95 (Q): CA 58.040 58.040 58.772 -0.732 RESID 95 (Q): CB 28.256 28.256 28.729 -0.473 RESID 95 (Q): H 8.812 8.812 9.027 -0.215 RESID 96 (N): N 115.015 115.015 114.096 0.919 RESID 96 (N): HA 4.199 4.199 4.736 -0.537 RESID 96 (N): C 172.260 172.260 173.765 -1.505 RESID 96 (N): CA 55.567 55.567 53.128 2.439 RESID 96 (N): CB 36.837 36.837 39.024 -2.187 RESID 96 (N): H 8.791 8.791 8.078 0.713 RESID 97 (C): N 115.830 115.830 120.145 -4.315 RESID 97 (C): HA 4.101 4.101 4.506 -0.405 RESID 97 (C): C 175.025 175.025 174.237 0.788 RESID 97 (C): CA 58.148 58.148 60.047 -1.899 RESID 97 (C): CB 43.234 43.234 26.927 16.307 RESID 97 (C): H 7.651 7.651 7.741 -0.090 RESID 98 (N): N 125.148 125.148 125.634 -0.486 RESID 98 (N): HA 5.133 5.133 4.988 0.145 RESID 98 (N): C 171.892 171.892 174.228 -2.336 RESID 98 (N): CA 53.194 53.194 53.903 -0.709 RESID 98 (N): CB 39.948 39.948 41.555 -1.607 RESID 98 (N): H 8.736 8.736 8.366 0.370 RESID 99 (L): N 120.898 120.898 120.104 0.794 RESID 99 (L): C 173.084 173.084 174.047 -0.963 RESID 99 (L): CA 56.120 56.120 53.346 2.773 RESID 99 (L): CB 44.328 44.328 45.881 -1.553 RESID 99 (L): H 8.200 8.200 8.086 0.114 RESID 100 (A): N 128.085 128.085 129.050 -0.965 RESID 100 (A): C 174.938 174.938 175.535 -0.597 RESID 100 (A): CA 49.747 49.747 50.429 -0.682 RESID 100 (A): CB 20.714 20.714 20.401 0.313 RESID 100 (A): H 9.156 9.156 9.229 -0.073 RESID 101 (L): N 128.723 128.723 127.748 0.975 RESID 101 (L): HA 5.142 5.142 5.242 -0.100 RESID 101 (L): C 174.379 174.379 175.425 -1.046 RESID 101 (L): CA 53.853 53.853 54.336 -0.483 RESID 101 (L): CB 45.307 45.307 44.418 0.889 RESID 101 (L): H 9.578 9.578 9.168 0.410 RESID 102 (V): N 119.417 119.417 119.225 0.192 RESID 102 (V): HA 5.528 5.528 5.078 0.450 RESID 102 (V): C 173.660 173.660 174.032 -0.372 RESID 102 (V): CA 58.620 58.620 58.916 -0.296 RESID 102 (V): CB 34.273 34.273 35.132 -0.859 RESID 102 (V): H 9.297 9.297 9.425 -0.128 RESID 103 (E): N 124.427 124.427 125.924 -1.497 RESID 103 (E): HA 3.865 3.865 4.800 -0.935 RESID 103 (E): C 176.319 176.319 175.546 0.773 RESID 103 (E): CA 54.101 54.101 55.429 -1.328 RESID 103 (E): CB 32.201 32.201 31.709 0.492 RESID 103 (E): H 7.749 7.749 8.299 -0.550 RESID 104 (L): N 127.294 127.294 125.954 1.340 RESID 104 (L): HA 4.320 4.320 4.631 -0.311 RESID 104 (L): C 176.593 176.593 177.735 -1.142 RESID 104 (L): CA 56.084 56.084 52.814 3.270 RESID 104 (L): CB 42.391 42.391 42.999 -0.609 RESID 104 (L): H 8.323 8.323 8.195 0.128 RESID 105 (Q): N 121.361 121.361 117.662 3.699 RESID 105 (Q): C 172.868 172.868 174.794 -1.926 RESID 105 (Q): CA 53.406 53.406 56.555 -3.149 RESID 105 (Q): CB 29.729 29.729 27.994 1.736 RESID 105 (Q): H 8.095 8.095 8.455 -0.360 RESID 106 (P): HA 4.409 4.409 4.561 -0.152 RESID 106 (P): C 177.770 177.770 176.861 0.909 RESID 106 (P): CA 64.485 64.485 64.544 -0.059 RESID 106 (P): CB 31.768 31.768 32.164 -0.396 RESID 107 (D): N 116.484 116.484 116.186 0.298 RESID 107 (D): HA 4.440 4.440 4.605 -0.165 RESID 107 (D): C 176.749 176.749 175.745 1.004 RESID 107 (D): CA 55.455 55.455 55.449 0.006 RESID 107 (D): CB 39.888 39.888 41.358 -1.470 RESID 107 (D): H 8.638 8.638 8.550 0.088 RESID 108 (R): N 117.895 117.895 120.029 -2.134 RESID 108 (R): HA 4.490 4.490 4.734 -0.244 RESID 108 (R): C 176.111 176.111 176.751 -0.640 RESID 108 (R): CA 55.265 55.265 55.449 -0.184 RESID 108 (R): CB 31.076 31.076 31.437 -0.361 RESID 108 (R): H 7.905 7.905 8.355 -0.450 RESID 109 (G): N 108.307 108.307 109.349 -1.042 RESID 109 (G): C 173.949 173.949 174.130 -0.181 RESID 109 (G): CA 44.551 44.551 45.894 -1.343 RESID 109 (G): H 7.753 7.753 8.283 -0.530 RESID 110 (E): N 120.035 120.035 122.469 -2.434 RESID 110 (E): HA 4.091 4.091 4.518 -0.427 RESID 110 (E): C 177.045 177.045 176.278 0.767 RESID 110 (E): CA 58.282 58.282 56.168 2.114 RESID 110 (E): CB 29.673 29.673 31.442 -1.769 RESID 110 (E): H 8.509 8.509 8.301 0.208 RESID 111 (D): N 121.160 121.160 121.507 -0.347 RESID 111 (D): HA 4.570 4.570 4.488 0.082 RESID 111 (D): C 175.089 175.089 175.526 -0.437 RESID 111 (D): CA 54.591 54.591 55.911 -1.320 RESID 111 (D): CB 42.432 42.432 41.137 1.295 RESID 111 (D): H 8.916 8.916 8.642 0.274 RESID 112 (A): N 122.130 122.130 118.634 3.496 RESID 112 (A): C 178.120 178.120 175.938 2.182 RESID 112 (A): CA 53.259 53.259 50.495 2.764 RESID 112 (A): CB 19.770 19.770 21.215 -1.446 RESID 112 (A): H 7.361 7.361 7.579 -0.218 RESID 113 (I): N 113.780 113.780 114.510 -0.730 RESID 113 (I): HA 4.886 4.886 4.863 0.023 RESID 113 (I): C 174.258 174.258 175.154 -0.896 RESID 113 (I): CA 59.512 59.512 59.264 0.248 RESID 113 (I): CB 41.848 41.848 41.837 0.011 RESID 113 (I): H 7.667 7.667 7.754 -0.087 RESID 114 (A): N 122.673 122.673 125.121 -2.448 RESID 114 (A): C 176.984 176.984 176.724 0.260 RESID 114 (A): CA 51.564 51.564 52.967 -1.403 RESID 114 (A): CB 20.582 20.582 19.760 0.822 RESID 114 (A): H 8.904 8.904 8.912 -0.008 RESID 115 (A): N 116.486 116.486 116.328 0.158 RESID 115 (A): HA 4.355 4.355 4.486 -0.131 RESID 115 (A): C 174.138 174.138 174.255 -0.117 RESID 115 (A): CA 52.320 52.320 50.644 1.676 RESID 115 (A): CB 22.983 22.983 21.364 1.619 RESID 115 (A): H 7.182 7.182 7.232 -0.050 RESID 116 (C): N 120.099 120.099 119.499 0.600 RESID 116 (C): HA 5.331 5.331 5.236 0.095 RESID 116 (C): C 176.609 176.609 172.547 4.062 RESID 116 (C): CA 53.949 53.949 56.289 -2.340 RESID 116 (C): CB 40.384 40.384 29.069 11.315 RESID 116 (C): H 8.298 8.298 7.937 0.361 RESID 117 (F): N 126.406 126.406 125.844 0.562 RESID 117 (F): HA 5.199 5.199 5.141 0.057 RESID 117 (F): C 173.385 173.385 174.501 -1.116 RESID 117 (F): CA 56.254 56.254 55.888 0.366 RESID 117 (F): CB 41.681 41.681 40.811 0.870 RESID 117 (F): H 9.712 9.712 8.945 0.767 RESID 118 (L): N 122.119 122.119 124.331 -2.212 RESID 118 (L): HA 5.166 5.166 5.393 -0.227 RESID 118 (L): C 175.097 175.097 176.487 -1.390 RESID 118 (L): CA 53.904 53.904 54.327 -0.423 RESID 118 (L): CB 42.298 42.298 43.268 -0.970 RESID 118 (L): H 8.719 8.719 9.278 -0.559 RESID 119 (I): N 125.324 125.324 122.435 2.889 RESID 119 (I): HA 4.877 4.877 4.857 0.020 RESID 119 (I): C 173.825 173.825 175.234 -1.409 RESID 119 (I): CA 59.107 59.107 59.810 -0.703 RESID 119 (I): CB 41.510 41.510 42.004 -0.494 RESID 119 (I): H 8.986 8.986 9.073 -0.087 RESID 120 (N): N 121.534 121.534 125.319 -3.785 RESID 120 (N): HA 5.390 5.390 4.761 0.629 RESID 120 (N): C 176.098 176.098 175.892 0.206 RESID 120 (N): CA 51.457 51.457 55.468 -4.011 RESID 120 (N): CB 39.918 39.918 39.076 0.842 RESID 120 (N): H 8.694 8.694 8.963 -0.269 RESID 121 (C): N 122.779 122.779 114.611 8.168 RESID 121 (C): HA 4.483 4.483 4.139 0.344 RESID 121 (C): C 173.195 173.195 173.257 -0.062 RESID 121 (C): CA 55.764 55.764 59.511 -3.747 RESID 121 (C): CB 41.707 41.707 25.564 16.143 RESID 121 (C): H 10.668 10.668 8.542 2.126 RESID 122 (L): N 121.063 121.063 115.894 5.169 RESID 122 (L): HA 5.365 5.365 5.536 -0.171 RESID 122 (L): C 176.743 176.743 175.416 1.327 RESID 122 (L): CA 53.664 53.664 52.906 0.758 RESID 122 (L): CB 44.234 44.234 46.031 -1.797 RESID 122 (L): H 8.256 8.256 7.393 0.863 RESID 123 (Y): N 123.081 123.081 122.668 0.413 RESID 123 (Y): HA 4.043 4.043 4.753 -0.710 RESID 123 (Y): C 173.633 173.633 174.650 -1.017 RESID 123 (Y): CA 57.888 57.888 58.207 -0.319 RESID 123 (Y): CB 41.081 41.081 41.494 -0.413 RESID 123 (Y): H 8.990 8.990 8.985 0.005 RESID 124 (E): N 128.742 128.742 126.633 2.109 RESID 124 (E): HA 3.550 3.550 3.714 -0.164 RESID 124 (E): C 174.835 174.835 175.497 -0.662 RESID 124 (E): CA 57.632 57.632 57.393 0.239 RESID 124 (E): CB 26.895 26.895 27.224 -0.329 RESID 124 (E): H 9.135 9.135 8.821 0.314 RESID 125 (Q): N 108.066 108.066 109.022 -0.956 RESID 125 (Q): HA 3.721 3.721 3.845 -0.124 RESID 125 (Q): C 174.627 174.627 174.536 0.091 RESID 125 (Q): CA 58.039 58.039 57.636 0.403 RESID 125 (Q): CB 27.328 27.328 27.634 -0.306 RESID 125 (Q): H 8.390 8.390 8.478 -0.088 RESID 126 (N): N 118.528 118.528 117.227 1.301 RESID 126 (N): C 173.713 173.713 174.572 -0.859 RESID 126 (N): CA 52.189 52.189 52.557 -0.368 RESID 126 (N): CB 40.801 40.801 39.888 0.913 RESID 126 (N): H 8.092 8.092 7.907 0.185 RESID 127 (F): N 124.680 124.680 122.553 2.127 RESID 127 (F): HA 5.037 5.037 4.761 0.276 RESID 127 (F): C 177.125 177.125 176.373 0.752 RESID 127 (F): CA 58.413 58.413 56.966 1.447 RESID 127 (F): CB 39.244 39.244 38.014 1.230 RESID 127 (F): H 9.026 9.026 8.870 0.156 RESID 128 (V): N 119.455 119.455 119.081 0.374 RESID 128 (V): C 175.886 175.886 175.868 0.018 RESID 128 (V): CA 60.919 60.919 61.755 -0.836 RESID 128 (V): CB 33.194 33.194 30.957 2.237 RESID 128 (V): H 8.364 8.364 7.649 0.715 RESID 129 (C): N 116.130 116.130 120.851 -4.721 RESID 129 (C): HA 3.477 3.477 3.935 -0.458 RESID 129 (C): C 170.569 170.569 173.680 -3.111 RESID 129 (C): CA 56.150 56.150 59.799 -3.649 RESID 129 (C): CB 44.617 44.617 25.928 18.689 RESID 129 (C): H 5.390 5.390 7.113 -1.723 RESID 130 (K): N 120.071 120.071 124.971 -4.900 RESID 130 (K): HA 4.561 4.561 4.095 0.466 RESID 130 (K): C 176.853 176.853 174.420 2.433 RESID 130 (K): CA 53.887 53.887 54.556 -0.669 RESID 130 (K): CB 35.642 35.642 34.395 1.247 RESID 130 (K): H 8.066 8.066 7.696 0.370 RESID 131 (F): N 118.415 118.415 119.896 -1.481 RESID 131 (F): HA 4.607 4.607 5.432 -0.825 RESID 131 (F): C 174.013 174.013 175.202 -1.189 RESID 131 (F): CA 57.711 57.711 56.196 1.516 RESID 131 (F): CB 44.080 44.080 43.262 0.818 RESID 131 (F): H 8.714 8.714 8.170 0.544 RESID 132 (A): N 124.209 124.209 122.856 1.353 RESID 132 (A): HA 4.617 4.617 5.029 -0.412 RESID 132 (A): C 174.352 174.352 174.358 -0.006 RESID 132 (A): CA 51.441 51.441 49.658 1.783 RESID 132 (A): CB 20.464 20.464 20.847 -0.383 RESID 132 (A): H 9.295 9.295 9.210 0.085 RESID 133 (P): HA 4.883 4.883 5.441 -0.557 RESID 133 (P): C 173.923 173.923 176.484 -2.561 RESID 133 (P): CA 63.071 63.071 62.527 0.544 RESID 133 (P): CB 31.603 31.603 32.671 -1.068 RESID 134 (R): N 126.071 126.071 123.711 2.360 RESID 134 (R): HA 4.255 4.255 4.464 -0.209 RESID 134 (R): C 177.065 177.065 175.972 1.093 RESID 134 (R): CA 57.164 57.164 54.442 2.722 RESID 134 (R): CB 32.183 32.183 31.591 0.592 RESID 134 (R): H 8.672 8.672 8.096 0.576 RESID 135 (E): N 125.683 125.683 120.166 5.517 RESID 135 (E): HA 4.353 4.353 4.352 0.001 RESID 135 (E): C 178.081 178.081 177.100 0.981 RESID 135 (E): CA 57.651 57.651 57.225 0.426 RESID 135 (E): CB 29.996 29.996 30.318 -0.322 RESID 135 (E): H 8.603 8.603 8.608 -0.005 RESID 136 (G): N 110.031 110.031 106.910 3.121 RESID 136 (G): C 173.079 173.079 172.519 0.560 RESID 136 (G): CA 45.778 45.778 44.975 0.803 RESID 136 (G): H 9.036 9.036 8.172 0.864 RESID 137 (F): HA 5.675 5.675 5.534 0.141 RESID 137 (F): C 174.936 174.936 173.109 1.827 RESID 137 (F): CA 56.084 56.084 54.837 1.247 RESID 137 (F): CB 44.696 44.696 41.276 3.421 RESID 138 (I): N 117.417 117.417 115.878 1.539 RESID 138 (I): HA 4.507 4.507 4.582 -0.075 RESID 138 (I): C 173.858 173.858 173.731 0.127 RESID 138 (I): CA 60.620 60.620 59.280 1.340 RESID 138 (I): CB 42.597 42.597 40.963 1.634 RESID 138 (I): H 8.777 8.777 8.954 -0.177 RESID 139 (N): N 117.201 117.201 116.619 0.582 RESID 139 (N): HA 6.059 6.059 5.352 0.707 RESID 139 (N): C 173.721 173.721 173.961 -0.240 RESID 139 (N): CA 50.230 50.230 51.648 -1.418 RESID 139 (N): CB 43.861 43.861 42.352 1.509 RESID 139 (N): H 8.872 8.872 8.305 0.567 RESID 140 (Y): N 123.991 123.991 119.465 4.526 RESID 140 (Y): HA 5.178 5.178 4.687 0.491 RESID 140 (Y): C 174.791 174.791 175.131 -0.340 RESID 140 (Y): CA 57.072 57.072 58.288 -1.216 RESID 140 (Y): CB 41.670 41.670 40.048 1.622 RESID 140 (Y): H 9.526 9.526 8.997 0.529 RESID 141 (L): N 122.779 122.779 120.478 2.301 RESID 141 (L): C 175.404 175.404 177.185 -1.781 RESID 141 (L): CA 55.103 55.103 52.861 2.243 RESID 141 (L): CB 45.161 45.161 46.127 -0.966 RESID 141 (L): H 9.010 9.010 9.139 -0.129 RESID 142 (T): N 113.189 113.189 112.659 0.530 RESID 142 (T): HA 4.061 4.061 5.059 -0.998 RESID 142 (T): C 175.940 175.940 176.220 -0.280 RESID 142 (T): CA 61.389 61.389 60.311 1.078 RESID 142 (T): CB 69.779 69.779 71.493 -1.714 RESID 142 (T): H 7.737 7.737 8.207 -0.470 RESID 143 (R): N 120.975 120.975 120.191 0.784 RESID 143 (R): HA 3.938 3.938 4.109 -0.171 RESID 143 (R): C 178.690 178.690 177.271 1.419 RESID 143 (R): CA 59.748 59.748 58.100 1.648 RESID 143 (R): CB 30.145 30.145 28.943 1.202 RESID 143 (R): H 8.149 8.149 8.544 -0.395 RESID 144 (E): N 116.997 116.997 118.355 -1.358 RESID 144 (E): HA 4.109 4.109 4.324 -0.215 RESID 144 (E): C 178.442 178.442 177.675 0.767 RESID 144 (E): CA 59.863 59.863 58.264 1.599 RESID 144 (E): CB 29.582 29.582 30.745 -1.163 RESID 144 (E): H 8.622 8.622 7.800 0.822 RESID 145 (V): N 111.213 111.213 114.387 -3.174 RESID 145 (V): HA 4.411 4.411 4.123 0.288 RESID 145 (V): C 176.965 176.965 176.733 0.232 RESID 145 (V): CA 62.594 62.594 62.689 -0.095 RESID 145 (V): CB 32.082 32.082 32.392 -0.310 RESID 145 (V): H 7.227 7.227 7.631 -0.404 RESID 146 (Y): N 123.512 123.512 122.270 1.242 RESID 146 (Y): HA 3.880 3.880 4.021 -0.141 RESID 146 (Y): C 176.377 176.377 176.768 -0.391 RESID 146 (Y): CA 62.537 62.537 62.525 0.012 RESID 146 (Y): CB 38.339 38.339 38.841 -0.502 RESID 146 (Y): H 8.492 8.492 8.682 -0.190 RESID 147 (R): N 116.680 116.680 117.118 -0.438 RESID 147 (R): HA 3.814 3.814 3.822 -0.008 RESID 147 (R): C 178.858 178.858 178.605 0.253 RESID 147 (R): CA 59.696 59.696 58.765 0.931 RESID 147 (R): CB 29.665 29.665 29.041 0.624 RESID 147 (R): H 8.053 8.053 8.563 -0.510 RESID 148 (S): N 115.306 115.306 114.516 0.790 RESID 148 (S): HA 3.998 3.998 4.272 -0.274 RESID 148 (S): C 175.786 175.786 175.986 -0.200 RESID 148 (S): CA 62.006 62.006 60.417 1.589 RESID 148 (S): H 7.139 7.139 7.472 -0.333 RESID 149 (Y): N 123.207 123.207 122.181 1.026 RESID 149 (Y): C 175.831 175.831 178.123 -2.292 RESID 149 (Y): CA 60.600 60.600 61.601 -1.001 RESID 149 (Y): CB 38.781 38.781 38.478 0.303 RESID 149 (Y): H 7.253 7.253 7.909 -0.656 RESID 150 (R): N 118.708 118.708 118.221 0.487 RESID 150 (R): HA 3.346 3.346 3.888 -0.542 RESID 150 (R): C 177.644 177.644 177.913 -0.269 RESID 150 (R): CA 57.323 57.323 57.622 -0.299 RESID 150 (R): CB 28.854 28.854 29.211 -0.357 RESID 150 (R): H 8.441 8.441 7.869 0.572 RESID 151 (Q): N 116.551 116.551 117.115 -0.564 RESID 151 (Q): HA 3.957 3.957 4.051 -0.094 RESID 151 (Q): C 177.987 177.987 176.844 1.143 RESID 151 (Q): CA 58.341 58.341 58.088 0.253 RESID 151 (Q): CB 28.464 28.464 28.397 0.067 RESID 151 (Q): H 7.332 7.332 7.502 -0.170 RESID 152 (L): N 118.877 118.877 114.580 4.297 RESID 152 (L): HA 4.179 4.179 4.604 -0.425 RESID 152 (L): C 179.070 179.070 177.163 1.907 RESID 152 (L): CA 57.082 57.082 55.381 1.701 RESID 152 (L): CB 41.688 41.688 42.623 -0.936 RESID 152 (L): H 7.106 7.106 7.257 -0.151 RESID 153 (V): N 119.076 119.076 112.552 6.524 RESID 153 (V): HA 2.860 2.860 4.142 -1.282 RESID 153 (V): C 177.421 177.421 175.891 1.530 RESID 153 (V): CA 64.583 64.583 61.458 3.125 RESID 153 (V): CB 31.518 31.518 33.214 -1.696 RESID 153 (V): H 7.427 7.427 7.143 0.284 RESID 154 (D): N 119.888 119.888 120.617 -0.729 RESID 154 (D): C 177.422 177.422 175.205 2.217 RESID 154 (D): CA 56.071 56.071 52.850 3.221 RESID 154 (D): CB 40.349 40.349 43.916 -3.567 RESID 154 (D): H 7.930 7.930 7.467 0.463 RESID 155 (H): N 117.821 117.821 118.397 -0.576 RESID 155 (H): CA 57.756 57.756 55.381 2.375 RESID 155 (H): CB 30.180 30.180 29.928 0.252 RESID 155 (H): H 7.680 7.680 8.586 -0.906 RESID 156 (H): N 119.180 119.180 120.038 -0.858 RESID 156 (H): CA 57.931 57.931 57.377 0.554 RESID 156 (H): CB 30.300 30.300 30.058 0.242 RESID 156 (H): H 7.868 7.868 8.079 -0.211 N HA C CA CB H RESID 49 (D): 3.821 ----- ----- 1.163 -1.303 0.520 RESID 51 (L): ----- -0.107 1.199 1.867 -0.055 ----- RESID 52 (N): -1.342 -0.200 0.459 0.530 -0.758 -0.274 RESID 53 (S): -1.613 ----- ----- 0.687 0.488 -0.151 RESID 54 (F): 1.697 ----- 1.948 2.772 0.394 0.071 RESID 55 (T): 1.057 0.706 0.574 0.955 -0.155 0.192 RESID 56 (A): 1.627 0.049 0.896 0.673 0.186 0.766 RESID 57 (G): -2.998 ----- ----- 0.931 ----- 0.062 RESID 59 (P): ----- 0.001 -0.203 1.729 -0.294 ----- RESID 60 (G): 2.120 ----- 0.230 0.382 ----- -0.326 RESID 61 (F): 0.379 ----- 0.133 1.788 -1.583 0.901 RESID 62 (V): 4.882 -0.159 0.257 0.442 0.384 -0.938 RESID 63 (L): 0.768 -1.489 -1.927 0.741 1.211 -1.459 RESID 64 (D): 3.272 ----- 0.482 -2.968 -0.628 0.132 RESID 65 (T): ----- ----- -0.130 ----- 0.817 ----- RESID 66 (Q): 0.302 -0.108 1.243 0.905 -0.405 0.166 RESID 67 (A): -0.402 -0.161 -1.640 -0.244 0.729 -0.035 RESID 68 (S): 0.985 -0.094 -0.736 2.819 -1.718 -0.054 RESID 69 (V): 7.520 -0.123 -0.591 0.854 0.713 0.581 RESID 70 (S): 2.531 -0.043 -1.414 2.521 ----- 0.323 RESID 71 (N): 0.581 0.127 -0.568 -0.504 0.490 -0.398 RESID 72 (G): -1.598 ----- 1.223 0.017 ----- -0.107 RESID 73 (A): 1.686 -0.327 -0.243 0.549 -0.101 0.298 RESID 74 (T): -2.620 0.113 0.036 0.076 -0.180 0.257 RESID 75 (F): -2.128 -0.293 -0.503 2.323 0.988 0.067 RESID 76 (L): 3.033 -0.102 -0.455 -0.039 0.136 0.575 RESID 77 (E): -4.629 -0.145 0.202 1.173 0.151 -0.528 RESID 78 (S): -0.883 0.260 -0.886 -0.885 0.342 0.436 RESID 79 (P): ----- ----- ----- -0.293 0.210 ----- RESID 80 (T): 1.035 0.061 0.005 0.599 -0.469 0.255 RESID 81 (V): 1.726 0.623 -0.474 -2.840 2.560 0.069 RESID 82 (R): -0.477 -0.489 1.120 1.630 0.897 0.083 RESID 83 (R): -1.514 0.513 1.034 -1.080 -0.885 -0.498 RESID 84 (G): 4.683 ----- 1.777 1.773 ----- 0.852 RESID 85 (W): 1.488 -0.040 0.023 1.157 -0.052 1.701 RESID 86 (D): -3.718 -0.140 0.904 0.457 0.415 -0.831 RESID 87 (C): 3.200 -0.029 -1.722 -3.735 10.989 0.093 RESID 88 (V): 0.637 -1.103 0.187 1.525 -0.757 -0.284 RESID 89 (R): -0.554 -0.372 0.961 1.214 0.263 0.357 RESID 90 (A): -1.464 -0.106 -1.556 -0.277 -0.706 0.106 RESID 91 (C): 4.399 0.109 0.736 -3.933 12.074 0.315 RESID 92 (C): 0.588 -0.020 -0.888 -1.283 15.494 0.638 RESID 93 (T): -4.618 0.170 -1.487 -2.042 -0.688 -0.180 RESID 94 (T): -0.314 0.004 -1.284 -0.079 0.886 -0.551 RESID 95 (Q): 0.657 -0.072 -0.226 -0.732 -0.473 -0.215 RESID 96 (N): 0.919 -0.537 -1.505 2.439 -2.187 0.713 RESID 97 (C): -4.315 -0.405 0.788 -1.899 16.307 -0.090 RESID 98 (N): -0.486 0.145 -2.336 -0.709 -1.607 0.370 RESID 99 (L): 0.794 ----- -0.963 2.773 -1.553 0.114 RESID 100 (A): -0.965 ----- -0.597 -0.682 0.313 -0.073 RESID 101 (L): 0.975 -0.100 -1.046 -0.483 0.889 0.410 RESID 102 (V): 0.192 0.450 -0.372 -0.296 -0.859 -0.128 RESID 103 (E): -1.497 -0.935 0.773 -1.328 0.492 -0.550 RESID 104 (L): 1.340 -0.311 -1.142 3.270 -0.609 0.128 RESID 105 (Q): 3.699 ----- -1.926 -3.149 1.736 -0.360 RESID 106 (P): ----- -0.152 0.909 -0.059 -0.396 ----- RESID 107 (D): 0.298 -0.165 1.004 0.006 -1.470 0.088 RESID 108 (R): -2.134 -0.244 -0.640 -0.184 -0.361 -0.450 RESID 109 (G): -1.042 ----- -0.181 -1.343 ----- -0.530 RESID 110 (E): -2.434 -0.427 0.767 2.114 -1.769 0.208 RESID 111 (D): -0.347 0.082 -0.437 -1.320 1.295 0.274 RESID 112 (A): 3.496 ----- 2.182 2.764 -1.446 -0.218 RESID 113 (I): -0.730 0.023 -0.896 0.248 0.011 -0.087 RESID 114 (A): -2.448 ----- 0.260 -1.403 0.822 -0.008 RESID 115 (A): 0.158 -0.131 -0.117 1.676 1.619 -0.050 RESID 116 (C): 0.600 0.095 4.062 -2.340 11.315 0.361 RESID 117 (F): 0.562 0.057 -1.116 0.366 0.870 0.767 RESID 118 (L): -2.212 -0.227 -1.390 -0.423 -0.970 -0.559 RESID 119 (I): 2.889 0.020 -1.409 -0.703 -0.494 -0.087 RESID 120 (N): -3.785 0.629 0.206 -4.011 0.842 -0.269 RESID 121 (C): 8.168 0.344 -0.062 -3.747 16.143 2.126 RESID 122 (L): 5.169 -0.171 1.327 0.758 -1.797 0.863 RESID 123 (Y): 0.413 -0.710 -1.017 -0.319 -0.413 0.005 RESID 124 (E): 2.109 -0.164 -0.662 0.239 -0.329 0.314 RESID 125 (Q): -0.956 -0.124 0.091 0.403 -0.306 -0.088 RESID 126 (N): 1.301 ----- -0.859 -0.368 0.913 0.185 RESID 127 (F): 2.127 0.276 0.752 1.447 1.230 0.156 RESID 128 (V): 0.374 ----- 0.018 -0.836 2.237 0.715 RESID 129 (C): -4.721 -0.458 -3.111 -3.649 18.689 -1.723 RESID 130 (K): -4.900 0.466 2.433 -0.669 1.247 0.370 RESID 131 (F): -1.481 -0.825 -1.189 1.516 0.818 0.544 RESID 132 (A): 1.353 -0.412 -0.006 1.783 -0.383 0.085 RESID 133 (P): ----- -0.557 -2.561 0.544 -1.068 ----- RESID 134 (R): 2.360 -0.209 1.093 2.722 0.592 0.576 RESID 135 (E): 5.517 0.001 0.981 0.426 -0.322 -0.005 RESID 136 (G): 3.121 ----- 0.560 0.803 ----- 0.864 RESID 137 (F): ----- 0.141 1.827 1.247 3.421 ----- RESID 138 (I): 1.539 -0.075 0.127 1.340 1.634 -0.177 RESID 139 (N): 0.582 0.707 -0.240 -1.418 1.509 0.567 RESID 140 (Y): 4.526 0.491 -0.340 -1.216 1.622 0.529 RESID 141 (L): 2.301 ----- -1.781 2.243 -0.966 -0.129 RESID 142 (T): 0.530 -0.998 -0.280 1.078 -1.714 -0.470 RESID 143 (R): 0.784 -0.171 1.419 1.648 1.202 -0.395 RESID 144 (E): -1.358 -0.215 0.767 1.599 -1.163 0.822 RESID 145 (V): -3.174 0.288 0.232 -0.095 -0.310 -0.404 RESID 146 (Y): 1.242 -0.141 -0.391 0.012 -0.502 -0.190 RESID 147 (R): -0.438 -0.008 0.253 0.931 0.624 -0.510 RESID 148 (S): 0.790 -0.274 -0.200 1.589 ----- -0.333 RESID 149 (Y): 1.026 ----- -2.292 -1.001 0.303 -0.656 RESID 150 (R): 0.487 -0.542 -0.269 -0.299 -0.357 0.572 RESID 151 (Q): -0.564 -0.094 1.143 0.253 0.067 -0.170 RESID 152 (L): 4.297 -0.425 1.907 1.701 -0.936 -0.151 RESID 153 (V): 6.524 -1.282 1.530 3.125 -1.696 0.284 RESID 154 (D): -0.729 ----- 2.217 3.221 -3.567 0.463 RESID 155 (H): -0.576 ----- ----- 2.375 0.252 -0.906 RESID 156 (H): -0.858 ----- ----- 0.554 0.242 -0.211 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 99 Average Difference: -0.548 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 91 Average Difference: 0.080 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 100 Average Difference: 0.030 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 106 Average Difference: -0.265 +/- 1.651 ppm DATA CS_STAT_INFO CB RMS: 4.052 ppm Count: 99 Average Difference: -1.014 +/- 3.943 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 99 Average Difference: -0.065 +/- 0.550 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.054 0.850 RESID 48 (A): CB 19.222 19.222 17.848 1.374 RESID 49 (D): N 119.661 119.661 120.294 -0.633 RESID 49 (D): CA 54.277 54.277 53.183 1.094 RESID 49 (D): CB 41.062 41.062 44.052 -2.990 RESID 49 (D): H 8.462 8.462 8.005 0.457 RESID 51 (L): HA 4.052 4.052 4.122 -0.070 RESID 51 (L): C 178.514 178.514 176.903 1.611 RESID 51 (L): CA 58.049 58.049 56.883 1.166 RESID 51 (L): CB 41.193 41.193 40.684 0.509 RESID 52 (N): N 113.819 113.819 113.849 -0.030 RESID 52 (N): HA 4.835 4.835 4.919 -0.084 RESID 52 (N): C 175.964 175.964 175.449 0.515 RESID 52 (N): CA 54.096 54.096 53.575 0.521 RESID 52 (N): CB 38.883 38.883 41.131 -2.248 RESID 52 (N): H 7.853 7.853 7.703 0.150 RESID 53 (S): N 114.357 114.357 114.336 0.021 RESID 53 (S): CA 59.908 59.908 58.635 1.273 RESID 53 (S): CB 64.395 64.395 64.008 0.387 RESID 53 (S): H 8.023 8.023 7.903 0.120 RESID 54 (F): N 121.037 121.037 119.013 2.024 RESID 54 (F): C 175.522 175.522 174.749 0.773 RESID 54 (F): CA 58.064 58.064 55.884 2.180 RESID 54 (F): CB 43.053 43.053 43.751 -0.697 RESID 54 (F): H 7.731 7.731 8.042 -0.311 RESID 55 (T): N 116.535 116.535 117.373 -0.838 RESID 55 (T): HA 4.654 4.654 5.035 -0.381 RESID 55 (T): C 173.301 173.301 173.266 0.035 RESID 55 (T): CA 61.420 61.420 61.272 0.148 RESID 55 (T): CB 71.388 71.388 71.464 -0.076 RESID 55 (T): H 8.929 8.929 9.177 -0.248 RESID 56 (A): N 129.359 129.359 129.305 0.054 RESID 56 (A): HA 4.315 4.315 4.320 -0.005 RESID 56 (A): C 178.305 178.305 176.992 1.313 RESID 56 (A): CA 52.871 52.871 52.167 0.704 RESID 56 (A): CB 19.324 19.324 19.380 -0.056 RESID 56 (A): H 8.907 8.907 8.437 0.470 RESID 57 (G): N 106.331 106.331 109.561 -3.230 RESID 57 (G): CA 44.611 44.611 43.435 1.176 RESID 57 (G): H 7.978 7.978 8.279 -0.301 RESID 59 (P): HA 4.324 4.324 4.358 -0.034 RESID 59 (P): C 177.466 177.466 177.874 -0.408 RESID 59 (P): CA 64.484 64.484 63.018 1.466 RESID 59 (P): CB 31.735 31.735 32.326 -0.591 RESID 60 (G): N 109.688 109.688 109.175 0.513 RESID 60 (G): C 173.555 173.555 173.230 0.325 RESID 60 (G): CA 45.541 45.541 45.243 0.298 RESID 60 (G): H 8.402 8.402 8.530 -0.128 RESID 61 (F): N 122.491 122.491 121.155 1.336 RESID 61 (F): C 175.146 175.146 174.435 0.711 RESID 61 (F): CA 58.282 58.282 57.022 1.260 RESID 61 (F): CB 38.699 38.699 40.499 -1.800 RESID 61 (F): H 7.957 7.957 7.417 0.540 RESID 62 (V): N 121.128 121.128 118.889 2.239 RESID 62 (V): HA 5.085 5.085 4.994 0.091 RESID 62 (V): C 174.937 174.937 174.846 0.091 RESID 62 (V): CA 59.708 59.708 58.976 0.732 RESID 62 (V): CB 36.432 36.432 35.529 0.903 RESID 62 (V): H 7.994 7.994 9.032 -1.038 RESID 63 (L): N 124.386 124.386 122.045 2.341 RESID 63 (L): HA 3.316 3.316 4.674 -1.358 RESID 63 (L): C 175.278 175.278 177.496 -2.218 RESID 63 (L): CA 56.288 56.288 56.422 -0.135 RESID 63 (L): CB 44.118 44.118 42.308 1.810 RESID 63 (L): H 7.572 7.572 8.943 -1.371 RESID 64 (D): N 126.746 126.746 125.919 0.827 RESID 64 (D): C 177.801 177.801 176.909 0.892 RESID 64 (D): CA 51.721 51.721 55.980 -4.259 RESID 64 (D): CB 40.398 40.398 41.728 -1.331 RESID 64 (D): H 8.552 8.552 8.753 -0.201 RESID 65 (T): C 175.002 175.002 175.144 -0.142 RESID 65 (T): CB 67.919 67.919 67.049 0.870 RESID 66 (Q): N 120.804 120.804 120.328 0.476 RESID 66 (Q): HA 3.877 3.877 3.940 -0.063 RESID 66 (Q): C 178.901 178.901 177.463 1.438 RESID 66 (Q): CA 59.416 59.416 58.501 0.915 RESID 66 (Q): CB 27.924 27.924 28.277 -0.353 RESID 66 (Q): H 8.447 8.447 8.170 0.277 RESID 67 (A): N 121.267 121.267 121.617 -0.350 RESID 67 (A): HA 3.957 3.957 4.078 -0.121 RESID 67 (A): C 176.777 176.777 178.701 -1.924 RESID 67 (A): CA 54.324 54.324 54.355 -0.031 RESID 67 (A): CB 18.620 18.620 17.981 0.639 RESID 67 (A): H 7.791 7.791 7.949 -0.158 RESID 68 (S): N 113.339 113.339 113.498 -0.159 RESID 68 (S): HA 4.061 4.061 4.159 -0.098 RESID 68 (S): C 175.875 175.875 176.377 -0.502 RESID 68 (S): CA 62.970 62.970 61.585 1.385 RESID 68 (S): CB 61.330 61.330 63.489 -2.159 RESID 68 (S): H 7.785 7.785 7.381 0.404 RESID 69 (V): N 125.140 125.140 117.980 7.160 RESID 69 (V): HA 4.076 4.076 4.211 -0.135 RESID 69 (V): C 176.384 176.384 176.783 -0.399 RESID 69 (V): CA 65.731 65.731 64.207 1.524 RESID 69 (V): CB 31.489 31.489 31.267 0.222 RESID 69 (V): H 8.572 8.572 7.929 0.643 RESID 70 (S): N 116.704 116.704 114.129 2.575 RESID 70 (S): HA 4.229 4.229 4.234 -0.005 RESID 70 (S): C 174.101 174.101 175.526 -1.425 RESID 70 (S): CA 61.627 61.627 59.253 2.374 RESID 70 (S): H 7.951 7.951 7.737 0.214 RESID 71 (N): N 117.576 117.576 117.050 0.526 RESID 71 (N): HA 4.802 4.802 4.659 0.143 RESID 71 (N): C 174.332 174.332 174.813 -0.481 RESID 71 (N): CA 52.439 52.439 52.883 -0.444 RESID 71 (N): CB 40.467 40.467 39.839 0.628 RESID 71 (N): H 7.131 7.131 7.493 -0.362 RESID 72 (G): N 103.925 103.925 105.447 -1.522 RESID 72 (G): C 174.710 174.710 173.531 1.179 RESID 72 (G): CA 44.549 44.549 44.554 -0.005 RESID 72 (G): H 7.338 7.338 7.413 -0.075 RESID 73 (A): N 124.942 124.942 123.139 1.803 RESID 73 (A): HA 4.172 4.172 4.586 -0.414 RESID 73 (A): C 175.896 175.896 176.276 -0.380 RESID 73 (A): CA 52.673 52.673 51.929 0.744 RESID 73 (A): CB 20.056 20.056 20.133 -0.077 RESID 73 (A): H 8.032 8.032 7.835 0.197 RESID 74 (T): N 113.423 113.423 116.385 -2.962 RESID 74 (T): HA 4.678 4.678 4.581 0.097 RESID 74 (T): C 173.339 173.339 173.291 0.048 RESID 74 (T): CA 61.545 61.545 60.612 0.933 RESID 74 (T): CB 71.319 71.319 71.711 -0.392 RESID 74 (T): H 8.530 8.530 8.250 0.280 RESID 75 (F): N 128.180 128.180 129.357 -1.177 RESID 75 (F): HA 4.604 4.604 4.868 -0.264 RESID 75 (F): C 174.623 174.623 174.990 -0.367 RESID 75 (F): CA 57.616 57.616 57.871 -0.255 RESID 75 (F): CB 38.675 38.675 38.998 -0.323 RESID 75 (F): H 9.146 9.146 9.128 0.018 RESID 76 (L): N 127.849 127.849 125.558 2.291 RESID 76 (L): HA 4.351 4.351 4.575 -0.224 RESID 76 (L): C 176.339 176.339 176.271 0.068 RESID 76 (L): CA 55.983 55.983 55.214 0.769 RESID 76 (L): CB 42.330 42.330 42.483 -0.153 RESID 76 (L): H 8.635 8.635 8.104 0.531 RESID 77 (E): N 115.131 115.131 120.250 -5.119 RESID 77 (E): HA 4.408 4.408 4.402 0.006 RESID 77 (E): C 174.734 174.734 174.564 0.170 RESID 77 (E): CA 56.353 56.353 55.117 1.236 RESID 77 (E): CB 33.207 33.207 32.460 0.747 RESID 77 (E): H 7.252 7.252 7.465 -0.213 RESID 78 (S): N 118.016 118.016 118.896 -0.880 RESID 78 (S): HA 5.561 5.561 5.225 0.336 RESID 78 (S): C 171.968 171.968 173.293 -1.325 RESID 78 (S): CA 54.061 54.061 55.666 -1.605 RESID 78 (S): CB 64.074 64.074 63.311 0.763 RESID 78 (S): H 9.033 9.033 8.779 0.254 RESID 79 (P): CA 62.600 62.600 63.460 -0.860 RESID 79 (P): CB 32.410 32.410 31.721 0.689 RESID 80 (T): N 118.079 118.079 114.568 3.511 RESID 80 (T): HA 4.342 4.342 3.817 0.525 RESID 80 (T): C 174.494 174.494 174.362 0.132 RESID 80 (T): CA 61.453 61.453 62.294 -0.841 RESID 80 (T): CB 67.797 67.797 68.666 -0.869 RESID 80 (T): H 8.670 8.670 7.608 1.062 RESID 81 (V): N 117.395 117.395 114.163 3.232 RESID 81 (V): HA 4.607 4.607 3.870 0.737 RESID 81 (V): C 175.518 175.518 176.151 -0.633 RESID 81 (V): CA 59.114 59.114 62.865 -3.751 RESID 81 (V): CB 34.595 34.595 32.555 2.040 RESID 81 (V): H 7.448 7.448 7.481 -0.033 RESID 82 (R): N 117.852 117.852 118.437 -0.585 RESID 82 (R): HA 4.521 4.521 4.641 -0.120 RESID 82 (R): C 176.992 176.992 176.212 0.780 RESID 82 (R): CA 56.385 56.385 55.498 0.887 RESID 82 (R): CB 31.602 31.602 30.361 1.241 RESID 82 (R): H 8.710 8.710 8.622 0.088 RESID 83 (R): N 117.035 117.035 118.103 -1.068 RESID 83 (R): HA 5.322 5.322 4.748 0.574 RESID 83 (R): C 177.379 177.379 176.513 0.866 RESID 83 (R): CA 53.684 53.684 54.765 -1.081 RESID 83 (R): CB 33.041 33.041 34.006 -0.965 RESID 83 (R): H 7.292 7.292 7.726 -0.434 RESID 84 (G): N 114.911 114.911 110.017 4.894 RESID 84 (G): C 176.940 176.940 175.104 1.836 RESID 84 (G): CA 48.672 48.672 46.643 2.029 RESID 84 (G): H 9.255 9.255 8.449 0.806 RESID 85 (W): N 121.810 121.810 120.396 1.414 RESID 85 (W): HA 4.167 4.167 4.169 -0.002 RESID 85 (W): C 178.272 178.272 177.957 0.315 RESID 85 (W): CA 60.045 60.045 60.165 -0.120 RESID 85 (W): CB 29.217 29.217 29.052 0.165 RESID 85 (W): H 9.963 9.963 7.403 2.560 RESID 86 (D): N 116.400 116.400 119.008 -2.608 RESID 86 (D): HA 4.393 4.393 4.427 -0.034 RESID 86 (D): C 178.803 178.803 178.029 0.774 RESID 86 (D): CA 57.054 57.054 57.058 -0.004 RESID 86 (D): CB 40.733 40.733 40.143 0.590 RESID 86 (D): H 6.934 6.934 8.075 -1.141 RESID 87 (C): N 122.454 122.454 119.738 2.716 RESID 87 (C): HA 4.250 4.250 4.268 -0.018 RESID 87 (C): C 174.956 174.956 176.512 -1.556 RESID 87 (C): CA 57.147 57.147 60.869 -3.722 RESID 87 (C): CB 37.485 37.485 26.263 11.222 RESID 87 (C): H 7.603 7.603 7.503 0.100 RESID 88 (V): N 119.192 119.192 120.951 -1.759 RESID 88 (V): HA 2.458 2.458 3.227 -0.769 RESID 88 (V): C 177.413 177.413 178.026 -0.613 RESID 88 (V): CA 66.976 66.976 66.196 0.780 RESID 88 (V): CB 30.242 30.242 30.779 -0.537 RESID 88 (V): H 7.192 7.192 7.961 -0.769 RESID 89 (R): N 118.185 118.185 118.576 -0.391 RESID 89 (R): HA 3.680 3.680 4.018 -0.338 RESID 89 (R): C 178.677 178.677 178.425 0.252 RESID 89 (R): CA 59.955 59.955 59.173 0.782 RESID 89 (R): CB 29.791 29.791 29.167 0.624 RESID 89 (R): H 7.971 7.971 8.167 -0.196 RESID 90 (A): N 120.815 120.815 123.216 -2.401 RESID 90 (A): HA 4.075 4.075 4.125 -0.050 RESID 90 (A): C 177.416 177.416 179.087 -1.671 RESID 90 (A): CA 54.254 54.254 54.852 -0.598 RESID 90 (A): CB 17.436 17.436 18.241 -0.804 RESID 90 (A): H 7.453 7.453 7.523 -0.070 RESID 91 (C): N 120.380 120.380 115.939 4.441 RESID 91 (C): HA 4.371 4.371 4.240 0.131 RESID 91 (C): C 176.654 176.654 175.672 0.982 RESID 91 (C): CA 57.695 57.695 61.285 -3.590 RESID 91 (C): CB 37.704 37.704 25.533 12.171 RESID 91 (C): H 7.944 7.944 7.479 0.465 RESID 92 (C): N 116.270 116.270 116.100 0.170 RESID 92 (C): HA 4.404 4.404 4.499 -0.095 RESID 92 (C): C 175.628 175.628 176.212 -0.584 RESID 92 (C): CA 58.706 58.706 59.892 -1.186 RESID 92 (C): CB 42.149 42.149 26.757 15.392 RESID 92 (C): H 8.315 8.315 7.662 0.653 RESID 93 (T): N 107.283 107.283 110.758 -3.475 RESID 93 (T): HA 4.481 4.481 4.373 0.108 RESID 93 (T): C 173.606 173.606 175.099 -1.493 RESID 93 (T): CA 61.402 61.402 62.650 -1.248 RESID 93 (T): CB 69.046 69.046 70.132 -1.086 RESID 93 (T): H 7.445 7.445 7.442 0.003 RESID 94 (T): N 121.432 121.432 120.954 0.478 RESID 94 (T): HA 4.398 4.398 4.452 -0.054 RESID 94 (T): C 173.493 173.493 174.962 -1.469 RESID 94 (T): CA 62.726 62.726 62.660 0.067 RESID 94 (T): CB 69.704 69.704 68.638 1.066 RESID 94 (T): H 7.553 7.553 8.001 -0.448 RESID 95 (Q): N 129.410 129.410 128.728 0.682 RESID 95 (Q): HA 3.944 3.944 4.071 -0.127 RESID 95 (Q): C 176.293 176.293 176.522 -0.229 RESID 95 (Q): CA 58.040 58.040 58.750 -0.710 RESID 95 (Q): CB 28.256 28.256 28.741 -0.485 RESID 95 (Q): H 8.812 8.812 9.007 -0.195 RESID 96 (N): N 115.015 115.015 113.998 1.017 RESID 96 (N): HA 4.199 4.199 4.746 -0.547 RESID 96 (N): C 172.260 172.260 173.736 -1.476 RESID 96 (N): CA 55.567 55.567 53.086 2.481 RESID 96 (N): CB 36.837 36.837 39.005 -2.168 RESID 96 (N): H 8.791 8.791 8.084 0.707 RESID 97 (C): N 115.830 115.830 120.846 -5.016 RESID 97 (C): HA 4.101 4.101 4.480 -0.379 RESID 97 (C): C 175.025 175.025 173.750 1.275 RESID 97 (C): CA 58.148 58.148 59.947 -1.799 RESID 97 (C): CB 43.234 43.234 26.993 16.241 RESID 97 (C): H 7.651 7.651 7.653 -0.002 RESID 98 (N): N 125.148 125.148 124.748 0.400 RESID 98 (N): HA 5.133 5.133 5.120 0.013 RESID 98 (N): C 171.892 171.892 174.259 -2.367 RESID 98 (N): CA 53.194 53.194 53.586 -0.392 RESID 98 (N): CB 39.948 39.948 41.734 -1.786 RESID 98 (N): H 8.736 8.736 8.442 0.294 RESID 99 (L): N 120.898 120.898 121.369 -0.471 RESID 99 (L): C 173.084 173.084 173.988 -0.904 RESID 99 (L): CA 56.120 56.120 54.002 2.118 RESID 99 (L): CB 44.328 44.328 45.490 -1.162 RESID 99 (L): H 8.200 8.200 8.055 0.145 RESID 100 (A): N 128.085 128.085 130.227 -2.142 RESID 100 (A): C 174.938 174.938 175.635 -0.697 RESID 100 (A): CA 49.747 49.747 50.468 -0.721 RESID 100 (A): CB 20.714 20.714 20.389 0.325 RESID 100 (A): H 9.156 9.156 8.979 0.177 RESID 101 (L): N 128.723 128.723 128.523 0.200 RESID 101 (L): HA 5.142 5.142 5.220 -0.078 RESID 101 (L): C 174.379 174.379 175.246 -0.867 RESID 101 (L): CA 53.853 53.853 54.390 -0.537 RESID 101 (L): CB 45.307 45.307 44.987 0.320 RESID 101 (L): H 9.578 9.578 8.967 0.611 RESID 102 (V): N 119.417 119.417 120.755 -1.338 RESID 102 (V): HA 5.528 5.528 5.269 0.259 RESID 102 (V): C 173.660 173.660 174.059 -0.399 RESID 102 (V): CA 58.620 58.620 59.108 -0.488 RESID 102 (V): CB 34.273 34.273 36.050 -1.777 RESID 102 (V): H 9.297 9.297 9.122 0.175 RESID 103 (E): N 124.427 124.427 123.361 1.066 RESID 103 (E): HA 3.865 3.865 4.378 -0.513 RESID 103 (E): C 176.319 176.319 174.981 1.338 RESID 103 (E): CA 54.101 54.101 54.405 -0.304 RESID 103 (E): CB 32.201 32.201 31.796 0.405 RESID 103 (E): H 7.749 7.749 8.412 -0.663 RESID 104 (L): N 127.294 127.294 125.939 1.355 RESID 104 (L): HA 4.320 4.320 4.358 -0.038 RESID 104 (L): C 176.593 176.593 176.987 -0.394 RESID 104 (L): CA 56.084 56.084 54.465 1.619 RESID 104 (L): CB 42.391 42.391 43.106 -0.716 RESID 104 (L): H 8.323 8.323 8.134 0.189 RESID 105 (Q): N 121.361 121.361 115.906 5.455 RESID 105 (Q): C 172.868 172.868 174.472 -1.604 RESID 105 (Q): CA 53.406 53.406 56.662 -3.256 RESID 105 (Q): CB 29.729 29.729 26.471 3.258 RESID 105 (Q): H 8.095 8.095 8.276 -0.181 RESID 106 (P): HA 4.409 4.409 4.512 -0.103 RESID 106 (P): C 177.770 177.770 176.929 0.841 RESID 106 (P): CA 64.485 64.485 64.413 0.072 RESID 106 (P): CB 31.768 31.768 32.118 -0.350 RESID 107 (D): N 116.484 116.484 116.561 -0.077 RESID 107 (D): HA 4.440 4.440 4.568 -0.128 RESID 107 (D): C 176.749 176.749 175.813 0.936 RESID 107 (D): CA 55.455 55.455 55.404 0.052 RESID 107 (D): CB 39.888 39.888 41.151 -1.263 RESID 107 (D): H 8.638 8.638 8.544 0.094 RESID 108 (R): N 117.895 117.895 120.483 -2.588 RESID 108 (R): HA 4.490 4.490 4.715 -0.225 RESID 108 (R): C 176.111 176.111 176.875 -0.764 RESID 108 (R): CA 55.265 55.265 55.180 0.085 RESID 108 (R): CB 31.076 31.076 31.033 0.043 RESID 108 (R): H 7.905 7.905 8.333 -0.428 RESID 109 (G): N 108.307 108.307 109.179 -0.872 RESID 109 (G): C 173.949 173.949 174.365 -0.416 RESID 109 (G): CA 44.551 44.551 46.015 -1.464 RESID 109 (G): H 7.753 7.753 8.290 -0.537 RESID 110 (E): N 120.035 120.035 122.507 -2.472 RESID 110 (E): HA 4.091 4.091 4.406 -0.315 RESID 110 (E): C 177.045 177.045 176.517 0.528 RESID 110 (E): CA 58.282 58.282 56.175 2.107 RESID 110 (E): CB 29.673 29.673 31.478 -1.805 RESID 110 (E): H 8.509 8.509 8.102 0.407 RESID 111 (D): N 121.160 121.160 121.755 -0.595 RESID 111 (D): HA 4.570 4.570 4.324 0.246 RESID 111 (D): C 175.089 175.089 175.509 -0.420 RESID 111 (D): CA 54.591 54.591 56.839 -2.248 RESID 111 (D): CB 42.432 42.432 41.472 0.959 RESID 111 (D): H 8.916 8.916 8.514 0.402 RESID 112 (A): N 122.130 122.130 119.642 2.488 RESID 112 (A): C 178.120 178.120 176.094 2.026 RESID 112 (A): CA 53.259 53.259 50.619 2.640 RESID 112 (A): CB 19.770 19.770 21.093 -1.323 RESID 112 (A): H 7.361 7.361 7.587 -0.226 RESID 113 (I): N 113.780 113.780 115.207 -1.427 RESID 113 (I): HA 4.886 4.886 4.733 0.153 RESID 113 (I): C 174.258 174.258 174.828 -0.570 RESID 113 (I): CA 59.512 59.512 59.319 0.193 RESID 113 (I): CB 41.848 41.848 41.817 0.031 RESID 113 (I): H 7.667 7.667 8.073 -0.406 RESID 114 (A): N 122.673 122.673 123.745 -1.072 RESID 114 (A): C 176.984 176.984 176.445 0.539 RESID 114 (A): CA 51.564 51.564 53.226 -1.662 RESID 114 (A): CB 20.582 20.582 19.728 0.854 RESID 114 (A): H 8.904 8.904 8.898 0.006 RESID 115 (A): N 116.486 116.486 115.505 0.981 RESID 115 (A): HA 4.355 4.355 4.447 -0.092 RESID 115 (A): C 174.138 174.138 174.039 0.099 RESID 115 (A): CA 52.320 52.320 51.120 1.200 RESID 115 (A): CB 22.983 22.983 20.926 2.057 RESID 115 (A): H 7.182 7.182 7.286 -0.104 RESID 116 (C): N 120.099 120.099 120.231 -0.132 RESID 116 (C): HA 5.331 5.331 5.398 -0.067 RESID 116 (C): C 176.609 176.609 172.340 4.269 RESID 116 (C): CA 53.949 53.949 56.640 -2.691 RESID 116 (C): CB 40.384 40.384 28.356 12.028 RESID 116 (C): H 8.298 8.298 7.889 0.409 RESID 117 (F): N 126.406 126.406 125.731 0.675 RESID 117 (F): HA 5.199 5.199 5.205 -0.006 RESID 117 (F): C 173.385 173.385 174.308 -0.923 RESID 117 (F): CA 56.254 56.254 56.096 0.158 RESID 117 (F): CB 41.681 41.681 42.383 -0.702 RESID 117 (F): H 9.712 9.712 9.185 0.527 RESID 118 (L): N 122.119 122.119 122.596 -0.477 RESID 118 (L): HA 5.166 5.166 5.510 -0.344 RESID 118 (L): C 175.097 175.097 176.106 -1.009 RESID 118 (L): CA 53.904 53.904 54.021 -0.117 RESID 118 (L): CB 42.298 42.298 43.685 -1.387 RESID 118 (L): H 8.719 8.719 9.107 -0.388 RESID 119 (I): N 125.324 125.324 122.472 2.852 RESID 119 (I): HA 4.877 4.877 4.968 -0.091 RESID 119 (I): C 173.825 173.825 175.296 -1.471 RESID 119 (I): CA 59.107 59.107 60.080 -0.973 RESID 119 (I): CB 41.510 41.510 42.386 -0.876 RESID 119 (I): H 8.986 8.986 9.135 -0.149 RESID 120 (N): N 121.534 121.534 124.154 -2.620 RESID 120 (N): HA 5.390 5.390 4.800 0.590 RESID 120 (N): C 176.098 176.098 175.843 0.255 RESID 120 (N): CA 51.457 51.457 55.037 -3.580 RESID 120 (N): CB 39.918 39.918 38.845 1.073 RESID 120 (N): H 8.694 8.694 9.061 -0.367 RESID 121 (C): N 122.779 122.779 116.653 6.126 RESID 121 (C): HA 4.483 4.483 4.080 0.403 RESID 121 (C): C 173.195 173.195 173.279 -0.084 RESID 121 (C): CA 55.764 55.764 59.961 -4.197 RESID 121 (C): CB 41.707 41.707 26.002 15.705 RESID 121 (C): H 10.668 10.668 8.576 2.092 RESID 122 (L): N 121.063 121.063 117.431 3.632 RESID 122 (L): HA 5.365 5.365 5.458 -0.093 RESID 122 (L): C 176.743 176.743 175.753 0.990 RESID 122 (L): CA 53.664 53.664 52.958 0.706 RESID 122 (L): CB 44.234 44.234 45.273 -1.039 RESID 122 (L): H 8.256 8.256 7.413 0.843 RESID 123 (Y): N 123.081 123.081 123.464 -0.383 RESID 123 (Y): HA 4.043 4.043 4.744 -0.701 RESID 123 (Y): C 173.633 173.633 174.971 -1.338 RESID 123 (Y): CA 57.888 57.888 58.068 -0.180 RESID 123 (Y): CB 41.081 41.081 41.496 -0.415 RESID 123 (Y): H 8.990 8.990 8.888 0.102 RESID 124 (E): N 128.742 128.742 127.499 1.243 RESID 124 (E): HA 3.550 3.550 3.778 -0.228 RESID 124 (E): C 174.835 174.835 175.452 -0.617 RESID 124 (E): CA 57.632 57.632 57.578 0.054 RESID 124 (E): CB 26.895 26.895 27.718 -0.823 RESID 124 (E): H 9.135 9.135 8.816 0.319 RESID 125 (Q): N 108.066 108.066 109.235 -1.169 RESID 125 (Q): HA 3.721 3.721 3.908 -0.187 RESID 125 (Q): C 174.627 174.627 174.804 -0.177 RESID 125 (Q): CA 58.039 58.039 57.559 0.480 RESID 125 (Q): CB 27.328 27.328 27.079 0.249 RESID 125 (Q): H 8.390 8.390 8.533 -0.143 RESID 126 (N): N 118.528 118.528 118.004 0.524 RESID 126 (N): C 173.713 173.713 175.055 -1.342 RESID 126 (N): CA 52.189 52.189 53.162 -0.973 RESID 126 (N): CB 40.801 40.801 39.544 1.257 RESID 126 (N): H 8.092 8.092 8.010 0.082 RESID 127 (F): N 124.680 124.680 122.385 2.295 RESID 127 (F): HA 5.037 5.037 4.769 0.268 RESID 127 (F): C 177.125 177.125 176.393 0.732 RESID 127 (F): CA 58.413 58.413 56.886 1.527 RESID 127 (F): CB 39.244 39.244 37.934 1.310 RESID 127 (F): H 9.026 9.026 8.890 0.136 RESID 128 (V): N 119.455 119.455 119.327 0.128 RESID 128 (V): C 175.886 175.886 175.386 0.500 RESID 128 (V): CA 60.919 60.919 61.895 -0.976 RESID 128 (V): CB 33.194 33.194 30.884 2.310 RESID 128 (V): H 8.364 8.364 7.643 0.721 RESID 129 (C): N 116.130 116.130 119.954 -3.824 RESID 129 (C): HA 3.477 3.477 3.807 -0.330 RESID 129 (C): C 170.569 170.569 174.222 -3.653 RESID 129 (C): CA 56.150 56.150 59.592 -3.442 RESID 129 (C): CB 44.617 44.617 25.509 19.108 RESID 129 (C): H 5.390 5.390 7.235 -1.845 RESID 130 (K): N 120.071 120.071 126.921 -6.850 RESID 130 (K): HA 4.561 4.561 4.194 0.367 RESID 130 (K): C 176.853 176.853 174.543 2.310 RESID 130 (K): CA 53.887 53.887 53.903 -0.016 RESID 130 (K): CB 35.642 35.642 34.438 1.204 RESID 130 (K): H 8.066 8.066 8.519 -0.453 RESID 131 (F): N 118.415 118.415 120.169 -1.754 RESID 131 (F): HA 4.607 4.607 5.442 -0.835 RESID 131 (F): C 174.013 174.013 175.083 -1.070 RESID 131 (F): CA 57.711 57.711 56.177 1.534 RESID 131 (F): CB 44.080 44.080 43.385 0.695 RESID 131 (F): H 8.714 8.714 8.252 0.462 RESID 132 (A): N 124.209 124.209 122.588 1.621 RESID 132 (A): HA 4.617 4.617 5.017 -0.400 RESID 132 (A): C 174.352 174.352 174.280 0.072 RESID 132 (A): CA 51.441 51.441 49.657 1.784 RESID 132 (A): CB 20.464 20.464 20.866 -0.402 RESID 132 (A): H 9.295 9.295 9.100 0.195 RESID 133 (P): HA 4.883 4.883 5.197 -0.314 RESID 133 (P): C 173.923 173.923 176.228 -2.305 RESID 133 (P): CA 63.071 63.071 62.452 0.619 RESID 133 (P): CB 31.603 31.603 32.490 -0.887 RESID 134 (R): N 126.071 126.071 120.826 5.245 RESID 134 (R): HA 4.255 4.255 4.516 -0.261 RESID 134 (R): C 177.065 177.065 176.922 0.143 RESID 134 (R): CA 57.164 57.164 54.617 2.547 RESID 134 (R): CB 32.183 32.183 33.096 -0.913 RESID 134 (R): H 8.672 8.672 8.436 0.236 RESID 135 (E): N 125.683 125.683 121.542 4.141 RESID 135 (E): HA 4.353 4.353 4.354 -0.001 RESID 135 (E): C 178.081 178.081 176.895 1.186 RESID 135 (E): CA 57.651 57.651 57.497 0.154 RESID 135 (E): CB 29.996 29.996 29.770 0.226 RESID 135 (E): H 8.603 8.603 8.910 -0.307 RESID 136 (G): N 110.031 110.031 105.524 4.507 RESID 136 (G): C 173.079 173.079 173.976 -0.897 RESID 136 (G): CA 45.778 45.778 44.759 1.019 RESID 136 (G): H 9.036 9.036 8.078 0.958 RESID 137 (F): HA 5.675 5.675 4.373 1.302 RESID 137 (F): C 174.936 174.936 175.516 -0.580 RESID 137 (F): CA 56.084 56.084 58.847 -2.763 RESID 137 (F): CB 44.696 44.696 39.506 5.190 RESID 138 (I): N 117.417 117.417 114.998 2.419 RESID 138 (I): HA 4.507 4.507 4.623 -0.116 RESID 138 (I): C 173.858 173.858 173.902 -0.044 RESID 138 (I): CA 60.620 60.620 59.514 1.105 RESID 138 (I): CB 42.597 42.597 40.830 1.767 RESID 138 (I): H 8.777 8.777 7.847 0.930 RESID 139 (N): N 117.201 117.201 116.265 0.936 RESID 139 (N): HA 6.059 6.059 5.551 0.508 RESID 139 (N): C 173.721 173.721 173.652 0.069 RESID 139 (N): CA 50.230 50.230 51.510 -1.280 RESID 139 (N): CB 43.861 43.861 42.073 1.788 RESID 139 (N): H 8.872 8.872 8.171 0.701 RESID 140 (Y): N 123.991 123.991 117.842 6.149 RESID 140 (Y): HA 5.178 5.178 4.734 0.444 RESID 140 (Y): C 174.791 174.791 175.239 -0.448 RESID 140 (Y): CA 57.072 57.072 57.788 -0.716 RESID 140 (Y): CB 41.670 41.670 40.211 1.459 RESID 140 (Y): H 9.526 9.526 8.578 0.948 RESID 141 (L): N 122.779 122.779 121.773 1.006 RESID 141 (L): C 175.404 175.404 177.437 -2.033 RESID 141 (L): CA 55.103 55.103 52.842 2.261 RESID 141 (L): CB 45.161 45.161 46.073 -0.912 RESID 141 (L): H 9.010 9.010 9.038 -0.028 RESID 142 (T): N 113.189 113.189 111.474 1.715 RESID 142 (T): HA 4.061 4.061 4.053 0.008 RESID 142 (T): C 175.940 175.940 176.447 -0.507 RESID 142 (T): CA 61.389 61.389 60.795 0.594 RESID 142 (T): CB 69.779 69.779 70.114 -0.335 RESID 142 (T): H 7.737 7.737 7.967 -0.230 RESID 143 (R): N 120.975 120.975 119.444 1.531 RESID 143 (R): HA 3.938 3.938 3.963 -0.025 RESID 143 (R): C 178.690 178.690 177.441 1.249 RESID 143 (R): CA 59.748 59.748 59.068 0.680 RESID 143 (R): CB 30.145 30.145 29.668 0.477 RESID 143 (R): H 8.149 8.149 8.183 -0.034 RESID 144 (E): N 116.997 116.997 118.117 -1.120 RESID 144 (E): HA 4.109 4.109 4.285 -0.176 RESID 144 (E): C 178.442 178.442 178.321 0.121 RESID 144 (E): CA 59.863 59.863 58.757 1.106 RESID 144 (E): CB 29.582 29.582 30.246 -0.664 RESID 144 (E): H 8.622 8.622 7.698 0.924 RESID 145 (V): N 111.213 111.213 116.603 -5.390 RESID 145 (V): HA 4.411 4.411 3.867 0.544 RESID 145 (V): C 176.965 176.965 176.997 -0.032 RESID 145 (V): CA 62.594 62.594 63.499 -0.905 RESID 145 (V): CB 32.082 32.082 31.290 0.793 RESID 145 (V): H 7.227 7.227 7.854 -0.627 RESID 146 (Y): N 123.512 123.512 121.862 1.650 RESID 146 (Y): HA 3.880 3.880 4.032 -0.152 RESID 146 (Y): C 176.377 176.377 176.845 -0.468 RESID 146 (Y): CA 62.537 62.537 62.222 0.315 RESID 146 (Y): CB 38.339 38.339 38.725 -0.386 RESID 146 (Y): H 8.492 8.492 8.466 0.026 RESID 147 (R): N 116.680 116.680 117.015 -0.335 RESID 147 (R): HA 3.814 3.814 3.862 -0.048 RESID 147 (R): C 178.858 178.858 178.515 0.343 RESID 147 (R): CA 59.696 59.696 59.407 0.289 RESID 147 (R): CB 29.665 29.665 29.817 -0.152 RESID 147 (R): H 8.053 8.053 8.342 -0.289 RESID 148 (S): N 115.306 115.306 115.395 -0.089 RESID 148 (S): HA 3.998 3.998 4.176 -0.178 RESID 148 (S): C 175.786 175.786 175.872 -0.086 RESID 148 (S): CA 62.006 62.006 60.352 1.654 RESID 148 (S): H 7.139 7.139 7.522 -0.383 RESID 149 (Y): N 123.207 123.207 122.156 1.051 RESID 149 (Y): C 175.831 175.831 177.169 -1.338 RESID 149 (Y): CA 60.600 60.600 61.371 -0.771 RESID 149 (Y): CB 38.781 38.781 38.550 0.231 RESID 149 (Y): H 7.253 7.253 7.615 -0.362 RESID 150 (R): N 118.708 118.708 116.352 2.356 RESID 150 (R): HA 3.346 3.346 4.047 -0.701 RESID 150 (R): C 177.644 177.644 177.691 -0.047 RESID 150 (R): CA 57.323 57.323 56.862 0.461 RESID 150 (R): CB 28.854 28.854 29.413 -0.558 RESID 150 (R): H 8.441 8.441 7.459 0.982 RESID 151 (Q): N 116.551 116.551 116.711 -0.160 RESID 151 (Q): HA 3.957 3.957 4.078 -0.121 RESID 151 (Q): C 177.987 177.987 177.006 0.981 RESID 151 (Q): CA 58.341 58.341 58.306 0.035 RESID 151 (Q): CB 28.464 28.464 28.677 -0.213 RESID 151 (Q): H 7.332 7.332 7.652 -0.320 RESID 152 (L): N 118.877 118.877 113.468 5.409 RESID 152 (L): HA 4.179 4.179 4.565 -0.386 RESID 152 (L): C 179.070 179.070 177.049 2.021 RESID 152 (L): CA 57.082 57.082 56.085 0.997 RESID 152 (L): CB 41.688 41.688 42.410 -0.722 RESID 152 (L): H 7.106 7.106 7.522 -0.416 RESID 153 (V): N 119.076 119.076 114.255 4.821 RESID 153 (V): HA 2.860 2.860 4.117 -1.257 RESID 153 (V): C 177.421 177.421 176.391 1.030 RESID 153 (V): CA 64.583 64.583 62.403 2.180 RESID 153 (V): CB 31.518 31.518 33.387 -1.869 RESID 153 (V): H 7.427 7.427 7.228 0.199 RESID 154 (D): N 119.888 119.888 123.008 -3.120 RESID 154 (D): C 177.422 177.422 176.403 1.019 RESID 154 (D): CA 56.071 56.071 54.098 1.973 RESID 154 (D): CB 40.349 40.349 38.871 1.478 RESID 154 (D): H 7.930 7.930 8.016 -0.086 RESID 155 (H): N 117.821 117.821 118.885 -1.064 RESID 155 (H): CA 57.756 57.756 56.824 0.932 RESID 155 (H): CB 30.180 30.180 29.947 0.233 RESID 155 (H): H 7.680 7.680 7.664 0.016 RESID 156 (H): N 119.180 119.180 118.601 0.579 RESID 156 (H): CA 57.931 57.931 55.264 2.667 RESID 156 (H): CB 30.300 30.300 31.178 -0.878 RESID 156 (H): H 7.868 7.868 7.402 0.466 N HA C CA CB H RESID 49 (D): -0.633 ----- ----- 1.094 -2.990 0.457 RESID 51 (L): ----- -0.070 1.611 1.166 0.509 ----- RESID 52 (N): -0.030 -0.084 0.515 0.521 -2.248 0.150 RESID 53 (S): 0.021 ----- ----- 1.273 0.387 0.120 RESID 54 (F): 2.024 ----- 0.773 2.180 -0.697 -0.311 RESID 55 (T): -0.838 -0.381 0.035 0.148 -0.076 -0.248 RESID 56 (A): 0.054 -0.005 1.313 0.704 -0.056 0.470 RESID 57 (G): -3.230 ----- ----- 1.176 ----- -0.301 RESID 59 (P): ----- -0.034 -0.408 1.466 -0.591 ----- RESID 60 (G): 0.513 ----- 0.325 0.298 ----- -0.128 RESID 61 (F): 1.336 ----- 0.711 1.260 -1.800 0.540 RESID 62 (V): 2.239 0.091 0.091 0.732 0.903 -1.038 RESID 63 (L): 2.341 -1.358 -2.218 -0.135 1.810 -1.371 RESID 64 (D): 0.827 ----- 0.892 -4.259 -1.331 -0.201 RESID 65 (T): ----- ----- -0.142 ----- 0.870 ----- RESID 66 (Q): 0.476 -0.063 1.438 0.915 -0.353 0.277 RESID 67 (A): -0.350 -0.121 -1.924 -0.031 0.639 -0.158 RESID 68 (S): -0.159 -0.098 -0.502 1.385 -2.159 0.404 RESID 69 (V): 7.160 -0.135 -0.399 1.524 0.222 0.643 RESID 70 (S): 2.575 -0.005 -1.425 2.374 ----- 0.214 RESID 71 (N): 0.526 0.143 -0.481 -0.444 0.628 -0.362 RESID 72 (G): -1.522 ----- 1.179 -0.005 ----- -0.075 RESID 73 (A): 1.803 -0.414 -0.380 0.744 -0.077 0.197 RESID 74 (T): -2.962 0.097 0.048 0.933 -0.392 0.280 RESID 75 (F): -1.177 -0.264 -0.367 -0.255 -0.323 0.018 RESID 76 (L): 2.291 -0.224 0.068 0.769 -0.153 0.531 RESID 77 (E): -5.119 0.006 0.170 1.236 0.747 -0.213 RESID 78 (S): -0.880 0.336 -1.325 -1.605 0.763 0.254 RESID 79 (P): ----- ----- ----- -0.860 0.689 ----- RESID 80 (T): 3.511 0.525 0.132 -0.841 -0.869 1.062 RESID 81 (V): 3.232 0.737 -0.633 -3.751 2.040 -0.033 RESID 82 (R): -0.585 -0.120 0.780 0.887 1.241 0.088 RESID 83 (R): -1.068 0.574 0.866 -1.081 -0.965 -0.434 RESID 84 (G): 4.894 ----- 1.836 2.029 ----- 0.806 RESID 85 (W): 1.414 -0.002 0.315 -0.120 0.165 2.560 RESID 86 (D): -2.608 -0.034 0.774 -0.004 0.590 -1.141 RESID 87 (C): 2.716 -0.018 -1.556 -3.722 11.222 0.100 RESID 88 (V): -1.759 -0.769 -0.613 0.780 -0.537 -0.769 RESID 89 (R): -0.391 -0.338 0.252 0.782 0.624 -0.196 RESID 90 (A): -2.401 -0.050 -1.671 -0.598 -0.804 -0.070 RESID 91 (C): 4.441 0.131 0.982 -3.590 12.171 0.465 RESID 92 (C): 0.170 -0.095 -0.584 -1.186 15.392 0.653 RESID 93 (T): -3.475 0.108 -1.493 -1.248 -1.086 0.003 RESID 94 (T): 0.478 -0.054 -1.469 0.067 1.066 -0.448 RESID 95 (Q): 0.682 -0.127 -0.229 -0.710 -0.485 -0.195 RESID 96 (N): 1.017 -0.547 -1.476 2.481 -2.168 0.707 RESID 97 (C): -5.016 -0.379 1.275 -1.799 16.241 -0.002 RESID 98 (N): 0.400 0.013 -2.367 -0.392 -1.786 0.294 RESID 99 (L): -0.471 ----- -0.904 2.118 -1.162 0.145 RESID 100 (A): -2.142 ----- -0.697 -0.721 0.325 0.177 RESID 101 (L): 0.200 -0.078 -0.867 -0.537 0.320 0.611 RESID 102 (V): -1.338 0.259 -0.399 -0.488 -1.777 0.175 RESID 103 (E): 1.066 -0.513 1.338 -0.304 0.405 -0.663 RESID 104 (L): 1.355 -0.038 -0.394 1.619 -0.716 0.189 RESID 105 (Q): 5.455 ----- -1.604 -3.256 3.258 -0.181 RESID 106 (P): ----- -0.103 0.841 0.072 -0.350 ----- RESID 107 (D): -0.077 -0.128 0.936 0.052 -1.263 0.094 RESID 108 (R): -2.588 -0.225 -0.764 0.085 0.043 -0.428 RESID 109 (G): -0.872 ----- -0.416 -1.464 ----- -0.537 RESID 110 (E): -2.472 -0.315 0.528 2.107 -1.805 0.407 RESID 111 (D): -0.595 0.246 -0.420 -2.248 0.959 0.402 RESID 112 (A): 2.488 ----- 2.026 2.640 -1.323 -0.226 RESID 113 (I): -1.427 0.153 -0.570 0.193 0.031 -0.406 RESID 114 (A): -1.072 ----- 0.539 -1.662 0.854 0.006 RESID 115 (A): 0.981 -0.092 0.099 1.200 2.057 -0.104 RESID 116 (C): -0.132 -0.067 4.269 -2.691 12.028 0.409 RESID 117 (F): 0.675 -0.006 -0.923 0.158 -0.702 0.527 RESID 118 (L): -0.477 -0.344 -1.009 -0.117 -1.387 -0.388 RESID 119 (I): 2.852 -0.091 -1.471 -0.973 -0.876 -0.149 RESID 120 (N): -2.620 0.590 0.255 -3.580 1.073 -0.367 RESID 121 (C): 6.126 0.403 -0.084 -4.197 15.705 2.092 RESID 122 (L): 3.632 -0.093 0.990 0.706 -1.039 0.843 RESID 123 (Y): -0.383 -0.701 -1.338 -0.180 -0.415 0.102 RESID 124 (E): 1.243 -0.228 -0.617 0.054 -0.823 0.319 RESID 125 (Q): -1.169 -0.187 -0.177 0.480 0.249 -0.143 RESID 126 (N): 0.524 ----- -1.342 -0.973 1.257 0.082 RESID 127 (F): 2.295 0.268 0.732 1.527 1.310 0.136 RESID 128 (V): 0.128 ----- 0.500 -0.976 2.310 0.721 RESID 129 (C): -3.824 -0.330 -3.653 -3.442 19.108 -1.845 RESID 130 (K): -6.850 0.367 2.310 -0.016 1.204 -0.453 RESID 131 (F): -1.754 -0.835 -1.070 1.534 0.695 0.462 RESID 132 (A): 1.621 -0.400 0.072 1.784 -0.402 0.195 RESID 133 (P): ----- -0.314 -2.305 0.619 -0.887 ----- RESID 134 (R): 5.245 -0.261 0.143 2.547 -0.913 0.236 RESID 135 (E): 4.141 -0.001 1.186 0.154 0.226 -0.307 RESID 136 (G): 4.507 ----- -0.897 1.019 ----- 0.958 RESID 137 (F): ----- 1.302 -0.580 -2.763 5.190 ----- RESID 138 (I): 2.419 -0.116 -0.044 1.105 1.767 0.930 RESID 139 (N): 0.936 0.508 0.069 -1.280 1.788 0.701 RESID 140 (Y): 6.149 0.444 -0.448 -0.716 1.459 0.948 RESID 141 (L): 1.006 ----- -2.033 2.261 -0.912 -0.028 RESID 142 (T): 1.715 0.008 -0.507 0.594 -0.335 -0.230 RESID 143 (R): 1.531 -0.025 1.249 0.680 0.477 -0.034 RESID 144 (E): -1.120 -0.176 0.121 1.106 -0.664 0.924 RESID 145 (V): -5.390 0.544 -0.032 -0.905 0.793 -0.627 RESID 146 (Y): 1.650 -0.152 -0.468 0.315 -0.386 0.026 RESID 147 (R): -0.335 -0.048 0.343 0.289 -0.152 -0.289 RESID 148 (S): -0.089 -0.178 -0.086 1.654 ----- -0.383 RESID 149 (Y): 1.051 ----- -1.338 -0.771 0.231 -0.362 RESID 150 (R): 2.356 -0.701 -0.047 0.461 -0.558 0.982 RESID 151 (Q): -0.160 -0.121 0.981 0.035 -0.213 -0.320 RESID 152 (L): 5.409 -0.386 2.021 0.997 -0.722 -0.416 RESID 153 (V): 4.821 -1.257 1.030 2.180 -1.869 0.199 RESID 154 (D): -3.120 ----- 1.019 1.973 1.478 -0.086 RESID 155 (H): -1.064 ----- ----- 0.932 0.233 0.016 RESID 156 (H): 0.579 ----- ----- 2.667 -0.878 0.466 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 99 Average Difference: -0.460 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 91 Average Difference: 0.041 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 100 Average Difference: 0.092 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 106 Average Difference: -0.064 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 4.117 ppm Count: 99 Average Difference: -1.037 +/- 4.004 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 99 Average Difference: -0.092 +/- 0.601 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.912 -0.008 RESID 48 (A): CB 19.222 19.222 18.687 0.535 RESID 49 (D): N 119.661 119.661 119.806 -0.145 RESID 49 (D): CA 54.277 54.277 54.106 0.171 RESID 49 (D): CB 41.062 41.062 41.241 -0.179 RESID 49 (D): H 8.462 8.462 8.182 0.280 RESID 51 (L): HA 4.052 4.052 4.376 -0.324 RESID 51 (L): C 178.514 178.514 177.845 0.669 RESID 51 (L): CA 58.049 58.049 56.949 1.100 RESID 51 (L): CB 41.193 41.193 41.643 -0.450 RESID 52 (N): N 113.819 113.819 116.078 -2.259 RESID 52 (N): HA 4.835 4.835 4.817 0.018 RESID 52 (N): C 175.964 175.964 175.250 0.714 RESID 52 (N): CA 54.096 54.096 53.911 0.185 RESID 52 (N): CB 38.883 38.883 38.249 0.634 RESID 52 (N): H 7.853 7.853 7.670 0.183 RESID 53 (S): N 114.357 114.357 114.636 -0.279 RESID 53 (S): CA 59.908 59.908 58.248 1.660 RESID 53 (S): CB 64.395 64.395 63.956 0.439 RESID 53 (S): H 8.023 8.023 7.654 0.369 RESID 54 (F): N 121.037 121.037 118.613 2.424 RESID 54 (F): C 175.522 175.522 175.832 -0.310 RESID 54 (F): CA 58.064 58.064 56.720 1.344 RESID 54 (F): CB 43.053 43.053 42.784 0.269 RESID 54 (F): H 7.731 7.731 7.561 0.170 RESID 55 (T): N 116.535 116.535 117.735 -1.200 RESID 55 (T): HA 4.654 4.654 4.621 0.033 RESID 55 (T): C 173.301 173.301 174.257 -0.956 RESID 55 (T): CA 61.420 61.420 60.710 0.710 RESID 55 (T): CB 71.388 71.388 70.436 0.952 RESID 55 (T): H 8.929 8.929 8.989 -0.060 RESID 56 (A): N 129.359 129.359 128.662 0.697 RESID 56 (A): HA 4.315 4.315 3.580 0.735 RESID 56 (A): C 178.305 178.305 177.846 0.459 RESID 56 (A): CA 52.871 52.871 53.043 -0.172 RESID 56 (A): CB 19.324 19.324 18.466 0.858 RESID 56 (A): H 8.907 8.907 8.749 0.158 RESID 57 (G): N 106.331 106.331 103.821 2.510 RESID 57 (G): CA 44.611 44.611 44.957 -0.346 RESID 57 (G): H 7.978 7.978 8.134 -0.156 RESID 59 (P): HA 4.324 4.324 4.458 -0.134 RESID 59 (P): C 177.466 177.466 177.737 -0.271 RESID 59 (P): CA 64.484 64.484 62.947 1.536 RESID 59 (P): CB 31.735 31.735 32.285 -0.549 RESID 60 (G): N 109.688 109.688 107.938 1.750 RESID 60 (G): C 173.555 173.555 173.284 0.271 RESID 60 (G): CA 45.541 45.541 44.968 0.573 RESID 60 (G): H 8.402 8.402 8.761 -0.359 RESID 61 (F): N 122.491 122.491 121.847 0.644 RESID 61 (F): C 175.146 175.146 174.128 1.018 RESID 61 (F): CA 58.282 58.282 56.753 1.529 RESID 61 (F): CB 38.699 38.699 41.097 -2.398 RESID 61 (F): H 7.957 7.957 7.237 0.720 RESID 62 (V): N 121.128 121.128 116.865 4.263 RESID 62 (V): HA 5.085 5.085 5.247 -0.162 RESID 62 (V): C 174.937 174.937 174.712 0.225 RESID 62 (V): CA 59.708 59.708 59.440 0.269 RESID 62 (V): CB 36.432 36.432 35.511 0.921 RESID 62 (V): H 7.994 7.994 9.103 -1.109 RESID 63 (L): N 124.386 124.386 122.743 1.643 RESID 63 (L): HA 3.316 3.316 4.623 -1.307 RESID 63 (L): C 175.278 175.278 177.064 -1.786 RESID 63 (L): CA 56.288 56.288 56.064 0.224 RESID 63 (L): CB 44.118 44.118 42.917 1.201 RESID 63 (L): H 7.572 7.572 9.071 -1.499 RESID 64 (D): N 126.746 126.746 122.495 4.251 RESID 64 (D): C 177.801 177.801 177.473 0.328 RESID 64 (D): CA 51.721 51.721 54.800 -3.079 RESID 64 (D): CB 40.398 40.398 41.743 -1.345 RESID 64 (D): H 8.552 8.552 8.364 0.188 RESID 65 (T): C 175.002 175.002 175.042 -0.040 RESID 65 (T): CB 67.919 67.919 67.194 0.725 RESID 66 (Q): N 120.804 120.804 120.303 0.501 RESID 66 (Q): HA 3.877 3.877 4.030 -0.153 RESID 66 (Q): C 178.901 178.901 177.551 1.350 RESID 66 (Q): CA 59.416 59.416 58.290 1.126 RESID 66 (Q): CB 27.924 27.924 28.358 -0.434 RESID 66 (Q): H 8.447 8.447 8.315 0.132 RESID 67 (A): N 121.267 121.267 122.144 -0.877 RESID 67 (A): HA 3.957 3.957 4.181 -0.224 RESID 67 (A): C 176.777 176.777 179.137 -2.360 RESID 67 (A): CA 54.324 54.324 54.006 0.318 RESID 67 (A): CB 18.620 18.620 18.362 0.258 RESID 67 (A): H 7.791 7.791 7.726 0.065 RESID 68 (S): N 113.339 113.339 114.894 -1.555 RESID 68 (S): HA 4.061 4.061 4.068 -0.007 RESID 68 (S): C 175.875 175.875 176.469 -0.594 RESID 68 (S): CA 62.970 62.970 62.065 0.905 RESID 68 (S): CB 61.330 61.330 63.287 -1.957 RESID 68 (S): H 7.785 7.785 7.689 0.096 RESID 69 (V): N 125.140 125.140 116.646 8.494 RESID 69 (V): HA 4.076 4.076 4.169 -0.093 RESID 69 (V): C 176.384 176.384 176.707 -0.323 RESID 69 (V): CA 65.731 65.731 64.311 1.420 RESID 69 (V): CB 31.489 31.489 31.299 0.190 RESID 69 (V): H 8.572 8.572 7.990 0.582 RESID 70 (S): N 116.704 116.704 113.948 2.756 RESID 70 (S): HA 4.229 4.229 4.244 -0.015 RESID 70 (S): C 174.101 174.101 175.485 -1.384 RESID 70 (S): CA 61.627 61.627 59.188 2.439 RESID 70 (S): H 7.951 7.951 7.662 0.289 RESID 71 (N): N 117.576 117.576 117.161 0.415 RESID 71 (N): HA 4.802 4.802 4.649 0.153 RESID 71 (N): C 174.332 174.332 174.830 -0.498 RESID 71 (N): CA 52.439 52.439 52.857 -0.418 RESID 71 (N): CB 40.467 40.467 39.795 0.672 RESID 71 (N): H 7.131 7.131 7.477 -0.346 RESID 72 (G): N 103.925 103.925 105.367 -1.442 RESID 72 (G): C 174.710 174.710 173.499 1.211 RESID 72 (G): CA 44.549 44.549 44.547 0.002 RESID 72 (G): H 7.338 7.338 7.346 -0.008 RESID 73 (A): N 124.942 124.942 123.101 1.841 RESID 73 (A): HA 4.172 4.172 4.540 -0.368 RESID 73 (A): C 175.896 175.896 176.094 -0.198 RESID 73 (A): CA 52.673 52.673 52.139 0.534 RESID 73 (A): CB 20.056 20.056 20.158 -0.102 RESID 73 (A): H 8.032 8.032 7.726 0.306 RESID 74 (T): N 113.423 113.423 116.128 -2.705 RESID 74 (T): HA 4.678 4.678 4.587 0.091 RESID 74 (T): C 173.339 173.339 173.188 0.151 RESID 74 (T): CA 61.545 61.545 61.420 0.125 RESID 74 (T): CB 71.319 71.319 71.747 -0.428 RESID 74 (T): H 8.530 8.530 8.197 0.333 RESID 75 (F): N 128.180 128.180 129.449 -1.269 RESID 75 (F): HA 4.604 4.604 4.870 -0.266 RESID 75 (F): C 174.623 174.623 174.896 -0.273 RESID 75 (F): CA 57.616 57.616 57.949 -0.333 RESID 75 (F): CB 38.675 38.675 39.272 -0.597 RESID 75 (F): H 9.146 9.146 9.055 0.091 RESID 76 (L): N 127.849 127.849 125.751 2.098 RESID 76 (L): HA 4.351 4.351 4.494 -0.143 RESID 76 (L): C 176.339 176.339 176.236 0.103 RESID 76 (L): CA 55.983 55.983 55.259 0.724 RESID 76 (L): CB 42.330 42.330 42.358 -0.028 RESID 76 (L): H 8.635 8.635 8.015 0.620 RESID 77 (E): N 115.131 115.131 120.069 -4.938 RESID 77 (E): HA 4.408 4.408 4.395 0.013 RESID 77 (E): C 174.734 174.734 174.525 0.209 RESID 77 (E): CA 56.353 56.353 55.162 1.191 RESID 77 (E): CB 33.207 33.207 32.306 0.901 RESID 77 (E): H 7.252 7.252 7.456 -0.204 RESID 78 (S): N 118.016 118.016 119.986 -1.970 RESID 78 (S): HA 5.561 5.561 5.183 0.378 RESID 78 (S): C 171.968 171.968 173.329 -1.361 RESID 78 (S): CA 54.061 54.061 55.393 -1.332 RESID 78 (S): CB 64.074 64.074 63.106 0.968 RESID 78 (S): H 9.033 9.033 8.736 0.297 RESID 79 (P): CA 62.600 62.600 63.652 -1.052 RESID 79 (P): CB 32.410 32.410 31.854 0.556 RESID 80 (T): N 118.079 118.079 114.272 3.807 RESID 80 (T): HA 4.342 4.342 3.722 0.620 RESID 80 (T): C 174.494 174.494 173.728 0.766 RESID 80 (T): CA 61.453 61.453 62.895 -1.442 RESID 80 (T): CB 67.797 67.797 68.248 -0.451 RESID 80 (T): H 8.670 8.670 7.639 1.031 RESID 81 (V): N 117.395 117.395 112.007 5.388 RESID 81 (V): HA 4.607 4.607 3.865 0.742 RESID 81 (V): C 175.518 175.518 176.066 -0.548 RESID 81 (V): CA 59.114 59.114 62.062 -2.948 RESID 81 (V): CB 34.595 34.595 32.420 2.175 RESID 81 (V): H 7.448 7.448 7.521 -0.073 RESID 82 (R): N 117.852 117.852 118.545 -0.693 RESID 82 (R): HA 4.521 4.521 4.596 -0.075 RESID 82 (R): C 176.992 176.992 176.135 0.857 RESID 82 (R): CA 56.385 56.385 56.236 0.149 RESID 82 (R): CB 31.602 31.602 30.702 0.900 RESID 82 (R): H 8.710 8.710 8.666 0.044 RESID 83 (R): N 117.035 117.035 117.562 -0.527 RESID 83 (R): HA 5.322 5.322 4.815 0.507 RESID 83 (R): C 177.379 177.379 176.568 0.811 RESID 83 (R): CA 53.684 53.684 54.717 -1.033 RESID 83 (R): CB 33.041 33.041 33.449 -0.408 RESID 83 (R): H 7.292 7.292 7.727 -0.435 RESID 84 (G): N 114.911 114.911 110.333 4.578 RESID 84 (G): C 176.940 176.940 175.092 1.848 RESID 84 (G): CA 48.672 48.672 46.765 1.907 RESID 84 (G): H 9.255 9.255 8.360 0.895 RESID 85 (W): N 121.810 121.810 120.315 1.495 RESID 85 (W): HA 4.167 4.167 4.157 0.010 RESID 85 (W): C 178.272 178.272 177.861 0.411 RESID 85 (W): CA 60.045 60.045 60.353 -0.308 RESID 85 (W): CB 29.217 29.217 29.073 0.144 RESID 85 (W): H 9.963 9.963 7.841 2.122 RESID 86 (D): N 116.400 116.400 118.940 -2.540 RESID 86 (D): HA 4.393 4.393 4.429 -0.036 RESID 86 (D): C 178.803 178.803 177.920 0.883 RESID 86 (D): CA 57.054 57.054 56.999 0.055 RESID 86 (D): CB 40.733 40.733 40.209 0.524 RESID 86 (D): H 6.934 6.934 8.061 -1.127 RESID 87 (C): N 122.454 122.454 119.430 3.024 RESID 87 (C): HA 4.250 4.250 4.237 0.013 RESID 87 (C): C 174.956 174.956 176.566 -1.610 RESID 87 (C): CA 57.147 57.147 61.162 -4.015 RESID 87 (C): CB 37.485 37.485 26.088 11.397 RESID 87 (C): H 7.603 7.603 7.470 0.133 RESID 88 (V): N 119.192 119.192 120.594 -1.402 RESID 88 (V): HA 2.458 2.458 3.118 -0.660 RESID 88 (V): C 177.413 177.413 177.663 -0.250 RESID 88 (V): CA 66.976 66.976 66.254 0.722 RESID 88 (V): CB 30.242 30.242 30.978 -0.736 RESID 88 (V): H 7.192 7.192 7.581 -0.389 RESID 89 (R): N 118.185 118.185 119.332 -1.147 RESID 89 (R): HA 3.680 3.680 3.992 -0.312 RESID 89 (R): C 178.677 178.677 178.062 0.615 RESID 89 (R): CA 59.955 59.955 59.120 0.835 RESID 89 (R): CB 29.791 29.791 29.443 0.348 RESID 89 (R): H 7.971 7.971 8.104 -0.133 RESID 90 (A): N 120.815 120.815 122.542 -1.727 RESID 90 (A): HA 4.075 4.075 4.100 -0.025 RESID 90 (A): C 177.416 177.416 178.932 -1.516 RESID 90 (A): CA 54.254 54.254 54.756 -0.502 RESID 90 (A): CB 17.436 17.436 18.167 -0.731 RESID 90 (A): H 7.453 7.453 7.378 0.075 RESID 91 (C): N 120.380 120.380 116.009 4.371 RESID 91 (C): HA 4.371 4.371 4.177 0.194 RESID 91 (C): C 176.654 176.654 175.967 0.687 RESID 91 (C): CA 57.695 57.695 61.695 -4.000 RESID 91 (C): CB 37.704 37.704 25.197 12.507 RESID 91 (C): H 7.944 7.944 7.484 0.460 RESID 92 (C): N 116.270 116.270 117.083 -0.813 RESID 92 (C): HA 4.404 4.404 4.505 -0.101 RESID 92 (C): C 175.628 175.628 176.536 -0.908 RESID 92 (C): CA 58.706 58.706 60.671 -1.965 RESID 92 (C): CB 42.149 42.149 26.789 15.360 RESID 92 (C): H 8.315 8.315 7.695 0.620 RESID 93 (T): N 107.283 107.283 111.292 -4.009 RESID 93 (T): HA 4.481 4.481 4.375 0.106 RESID 93 (T): C 173.606 173.606 175.254 -1.648 RESID 93 (T): CA 61.402 61.402 63.590 -2.188 RESID 93 (T): CB 69.046 69.046 69.779 -0.733 RESID 93 (T): H 7.445 7.445 7.630 -0.185 RESID 94 (T): N 121.432 121.432 121.955 -0.523 RESID 94 (T): HA 4.398 4.398 4.398 0.000 RESID 94 (T): C 173.493 173.493 174.918 -1.425 RESID 94 (T): CA 62.726 62.726 62.963 -0.237 RESID 94 (T): CB 69.704 69.704 68.889 0.815 RESID 94 (T): H 7.553 7.553 8.026 -0.473 RESID 95 (Q): N 129.410 129.410 128.134 1.276 RESID 95 (Q): HA 3.944 3.944 3.997 -0.053 RESID 95 (Q): C 176.293 176.293 176.059 0.234 RESID 95 (Q): CA 58.040 58.040 58.948 -0.908 RESID 95 (Q): CB 28.256 28.256 28.709 -0.453 RESID 95 (Q): H 8.812 8.812 8.770 0.042 RESID 96 (N): N 115.015 115.015 114.443 0.572 RESID 96 (N): HA 4.199 4.199 4.825 -0.626 RESID 96 (N): C 172.260 172.260 173.894 -1.634 RESID 96 (N): CA 55.567 55.567 52.639 2.928 RESID 96 (N): CB 36.837 36.837 38.727 -1.890 RESID 96 (N): H 8.791 8.791 8.062 0.729 RESID 97 (C): N 115.830 115.830 120.282 -4.452 RESID 97 (C): HA 4.101 4.101 4.422 -0.321 RESID 97 (C): C 175.025 175.025 174.197 0.828 RESID 97 (C): CA 58.148 58.148 59.767 -1.619 RESID 97 (C): CB 43.234 43.234 26.592 16.642 RESID 97 (C): H 7.651 7.651 7.788 -0.137 RESID 98 (N): N 125.148 125.148 125.506 -0.358 RESID 98 (N): HA 5.133 5.133 5.000 0.133 RESID 98 (N): C 171.892 171.892 174.402 -2.510 RESID 98 (N): CA 53.194 53.194 53.593 -0.399 RESID 98 (N): CB 39.948 39.948 41.284 -1.336 RESID 98 (N): H 8.736 8.736 8.315 0.421 RESID 99 (L): N 120.898 120.898 120.209 0.689 RESID 99 (L): C 173.084 173.084 173.972 -0.888 RESID 99 (L): CA 56.120 56.120 53.512 2.608 RESID 99 (L): CB 44.328 44.328 46.108 -1.780 RESID 99 (L): H 8.200 8.200 8.159 0.041 RESID 100 (A): N 128.085 128.085 129.166 -1.081 RESID 100 (A): C 174.938 174.938 175.436 -0.498 RESID 100 (A): CA 49.747 49.747 50.390 -0.643 RESID 100 (A): CB 20.714 20.714 20.627 0.087 RESID 100 (A): H 9.156 9.156 9.195 -0.039 RESID 101 (L): N 128.723 128.723 127.821 0.902 RESID 101 (L): HA 5.142 5.142 5.320 -0.178 RESID 101 (L): C 174.379 174.379 175.303 -0.924 RESID 101 (L): CA 53.853 53.853 54.253 -0.400 RESID 101 (L): CB 45.307 45.307 44.584 0.723 RESID 101 (L): H 9.578 9.578 9.279 0.299 RESID 102 (V): N 119.417 119.417 119.528 -0.111 RESID 102 (V): HA 5.528 5.528 5.234 0.294 RESID 102 (V): C 173.660 173.660 173.747 -0.087 RESID 102 (V): CA 58.620 58.620 58.593 0.027 RESID 102 (V): CB 34.273 34.273 35.672 -1.399 RESID 102 (V): H 9.297 9.297 9.479 -0.182 RESID 103 (E): N 124.427 124.427 122.885 1.542 RESID 103 (E): HA 3.865 3.865 4.274 -0.409 RESID 103 (E): C 176.319 176.319 175.265 1.054 RESID 103 (E): CA 54.101 54.101 53.987 0.114 RESID 103 (E): CB 32.201 32.201 31.827 0.374 RESID 103 (E): H 7.749 7.749 8.199 -0.450 RESID 104 (L): N 127.294 127.294 125.793 1.501 RESID 104 (L): HA 4.320 4.320 4.460 -0.140 RESID 104 (L): C 176.593 176.593 177.666 -1.073 RESID 104 (L): CA 56.084 56.084 53.073 3.011 RESID 104 (L): CB 42.391 42.391 42.840 -0.449 RESID 104 (L): H 8.323 8.323 8.495 -0.172 RESID 105 (Q): N 121.361 121.361 115.184 6.177 RESID 105 (Q): C 172.868 172.868 174.790 -1.922 RESID 105 (Q): CA 53.406 53.406 56.591 -3.185 RESID 105 (Q): CB 29.729 29.729 26.850 2.879 RESID 105 (Q): H 8.095 8.095 8.346 -0.251 RESID 106 (P): HA 4.409 4.409 4.468 -0.059 RESID 106 (P): C 177.770 177.770 176.970 0.800 RESID 106 (P): CA 64.485 64.485 64.531 -0.046 RESID 106 (P): CB 31.768 31.768 32.093 -0.325 RESID 107 (D): N 116.484 116.484 116.182 0.302 RESID 107 (D): HA 4.440 4.440 4.590 -0.150 RESID 107 (D): C 176.749 176.749 175.900 0.849 RESID 107 (D): CA 55.455 55.455 55.466 -0.011 RESID 107 (D): CB 39.888 39.888 41.336 -1.448 RESID 107 (D): H 8.638 8.638 8.546 0.092 RESID 108 (R): N 117.895 117.895 119.696 -1.801 RESID 108 (R): HA 4.490 4.490 4.662 -0.172 RESID 108 (R): C 176.111 176.111 177.039 -0.928 RESID 108 (R): CA 55.265 55.265 55.116 0.149 RESID 108 (R): CB 31.076 31.076 31.227 -0.150 RESID 108 (R): H 7.905 7.905 8.219 -0.314 RESID 109 (G): N 108.307 108.307 107.987 0.320 RESID 109 (G): C 173.949 173.949 173.739 0.210 RESID 109 (G): CA 44.551 44.551 45.220 -0.669 RESID 109 (G): H 7.753 7.753 8.328 -0.575 RESID 110 (E): N 120.035 120.035 122.707 -2.672 RESID 110 (E): HA 4.091 4.091 4.479 -0.388 RESID 110 (E): C 177.045 177.045 176.985 0.060 RESID 110 (E): CA 58.282 58.282 56.110 2.172 RESID 110 (E): CB 29.673 29.673 31.521 -1.848 RESID 110 (E): H 8.509 8.509 8.590 -0.081 RESID 111 (D): N 121.160 121.160 121.710 -0.550 RESID 111 (D): HA 4.570 4.570 4.439 0.131 RESID 111 (D): C 175.089 175.089 175.898 -0.809 RESID 111 (D): CA 54.591 54.591 57.127 -2.536 RESID 111 (D): CB 42.432 42.432 41.177 1.255 RESID 111 (D): H 8.916 8.916 8.708 0.208 RESID 112 (A): N 122.130 122.130 119.930 2.200 RESID 112 (A): C 178.120 178.120 175.960 2.160 RESID 112 (A): CA 53.259 53.259 50.677 2.582 RESID 112 (A): CB 19.770 19.770 21.127 -1.357 RESID 112 (A): H 7.361 7.361 7.557 -0.196 RESID 113 (I): N 113.780 113.780 115.246 -1.466 RESID 113 (I): HA 4.886 4.886 4.676 0.210 RESID 113 (I): C 174.258 174.258 174.839 -0.581 RESID 113 (I): CA 59.512 59.512 59.241 0.271 RESID 113 (I): CB 41.848 41.848 41.768 0.080 RESID 113 (I): H 7.667 7.667 8.379 -0.712 RESID 114 (A): N 122.673 122.673 125.109 -2.436 RESID 114 (A): C 176.984 176.984 176.757 0.227 RESID 114 (A): CA 51.564 51.564 53.292 -1.728 RESID 114 (A): CB 20.582 20.582 19.610 0.972 RESID 114 (A): H 8.904 8.904 8.866 0.038 RESID 115 (A): N 116.486 116.486 116.465 0.021 RESID 115 (A): HA 4.355 4.355 4.326 0.029 RESID 115 (A): C 174.138 174.138 174.129 0.009 RESID 115 (A): CA 52.320 52.320 51.328 0.992 RESID 115 (A): CB 22.983 22.983 20.854 2.129 RESID 115 (A): H 7.182 7.182 7.347 -0.165 RESID 116 (C): N 120.099 120.099 120.052 0.047 RESID 116 (C): HA 5.331 5.331 5.290 0.041 RESID 116 (C): C 176.609 176.609 172.399 4.210 RESID 116 (C): CA 53.949 53.949 56.591 -2.642 RESID 116 (C): CB 40.384 40.384 28.361 12.023 RESID 116 (C): H 8.298 8.298 7.849 0.449 RESID 117 (F): N 126.406 126.406 125.329 1.077 RESID 117 (F): HA 5.199 5.199 5.218 -0.019 RESID 117 (F): C 173.385 173.385 174.018 -0.633 RESID 117 (F): CA 56.254 56.254 56.132 0.122 RESID 117 (F): CB 41.681 41.681 42.459 -0.778 RESID 117 (F): H 9.712 9.712 9.111 0.601 RESID 118 (L): N 122.119 122.119 122.950 -0.831 RESID 118 (L): HA 5.166 5.166 5.406 -0.240 RESID 118 (L): C 175.097 175.097 175.847 -0.750 RESID 118 (L): CA 53.904 53.904 54.345 -0.441 RESID 118 (L): CB 42.298 42.298 43.965 -1.667 RESID 118 (L): H 8.719 8.719 8.893 -0.174 RESID 119 (I): N 125.324 125.324 122.785 2.539 RESID 119 (I): HA 4.877 4.877 4.996 -0.119 RESID 119 (I): C 173.825 173.825 175.392 -1.567 RESID 119 (I): CA 59.107 59.107 59.922 -0.815 RESID 119 (I): CB 41.510 41.510 42.358 -0.849 RESID 119 (I): H 8.986 8.986 9.086 -0.100 RESID 120 (N): N 121.534 121.534 124.204 -2.670 RESID 120 (N): HA 5.390 5.390 4.720 0.670 RESID 120 (N): C 176.098 176.098 175.904 0.194 RESID 120 (N): CA 51.457 51.457 55.548 -4.091 RESID 120 (N): CB 39.918 39.918 39.185 0.733 RESID 120 (N): H 8.694 8.694 8.993 -0.299 RESID 121 (C): N 122.779 122.779 117.170 5.609 RESID 121 (C): HA 4.483 4.483 4.081 0.402 RESID 121 (C): C 173.195 173.195 173.425 -0.230 RESID 121 (C): CA 55.764 55.764 59.844 -4.080 RESID 121 (C): CB 41.707 41.707 25.649 16.058 RESID 121 (C): H 10.668 10.668 8.601 2.067 RESID 122 (L): N 121.063 121.063 117.727 3.336 RESID 122 (L): HA 5.365 5.365 5.511 -0.146 RESID 122 (L): C 176.743 176.743 175.634 1.109 RESID 122 (L): CA 53.664 53.664 53.022 0.642 RESID 122 (L): CB 44.234 44.234 45.820 -1.586 RESID 122 (L): H 8.256 8.256 8.139 0.117 RESID 123 (Y): N 123.081 123.081 122.638 0.443 RESID 123 (Y): HA 4.043 4.043 4.722 -0.679 RESID 123 (Y): C 173.633 173.633 174.887 -1.254 RESID 123 (Y): CA 57.888 57.888 58.214 -0.326 RESID 123 (Y): CB 41.081 41.081 41.573 -0.492 RESID 123 (Y): H 8.990 8.990 9.038 -0.048 RESID 124 (E): N 128.742 128.742 127.237 1.505 RESID 124 (E): HA 3.550 3.550 3.754 -0.204 RESID 124 (E): C 174.835 174.835 175.444 -0.609 RESID 124 (E): CA 57.632 57.632 57.510 0.122 RESID 124 (E): CB 26.895 26.895 27.334 -0.439 RESID 124 (E): H 9.135 9.135 8.782 0.353 RESID 125 (Q): N 108.066 108.066 109.894 -1.828 RESID 125 (Q): HA 3.721 3.721 3.935 -0.214 RESID 125 (Q): C 174.627 174.627 174.964 -0.337 RESID 125 (Q): CA 58.039 58.039 57.349 0.690 RESID 125 (Q): CB 27.328 27.328 27.705 -0.377 RESID 125 (Q): H 8.390 8.390 8.579 -0.189 RESID 126 (N): N 118.528 118.528 117.844 0.684 RESID 126 (N): C 173.713 173.713 174.777 -1.064 RESID 126 (N): CA 52.189 52.189 52.506 -0.317 RESID 126 (N): CB 40.801 40.801 40.019 0.782 RESID 126 (N): H 8.092 8.092 7.984 0.108 RESID 127 (F): N 124.680 124.680 122.687 1.993 RESID 127 (F): HA 5.037 5.037 4.804 0.233 RESID 127 (F): C 177.125 177.125 176.309 0.816 RESID 127 (F): CA 58.413 58.413 57.544 0.869 RESID 127 (F): CB 39.244 39.244 38.356 0.888 RESID 127 (F): H 9.026 9.026 8.898 0.128 RESID 128 (V): N 119.455 119.455 120.307 -0.852 RESID 128 (V): C 175.886 175.886 175.273 0.613 RESID 128 (V): CA 60.919 60.919 61.532 -0.613 RESID 128 (V): CB 33.194 33.194 31.003 2.191 RESID 128 (V): H 8.364 8.364 7.541 0.823 RESID 129 (C): N 116.130 116.130 119.963 -3.833 RESID 129 (C): HA 3.477 3.477 3.827 -0.350 RESID 129 (C): C 170.569 170.569 174.338 -3.769 RESID 129 (C): CA 56.150 56.150 59.764 -3.614 RESID 129 (C): CB 44.617 44.617 25.789 18.828 RESID 129 (C): H 5.390 5.390 7.180 -1.790 RESID 130 (K): N 120.071 120.071 125.819 -5.748 RESID 130 (K): HA 4.561 4.561 4.278 0.283 RESID 130 (K): C 176.853 176.853 174.489 2.364 RESID 130 (K): CA 53.887 53.887 53.938 -0.050 RESID 130 (K): CB 35.642 35.642 34.764 0.878 RESID 130 (K): H 8.066 8.066 8.522 -0.456 RESID 131 (F): N 118.415 118.415 119.753 -1.338 RESID 131 (F): HA 4.607 4.607 5.321 -0.714 RESID 131 (F): C 174.013 174.013 175.119 -1.106 RESID 131 (F): CA 57.711 57.711 56.263 1.448 RESID 131 (F): CB 44.080 44.080 43.443 0.637 RESID 131 (F): H 8.714 8.714 8.268 0.446 RESID 132 (A): N 124.209 124.209 122.516 1.693 RESID 132 (A): HA 4.617 4.617 5.031 -0.414 RESID 132 (A): C 174.352 174.352 174.350 0.002 RESID 132 (A): CA 51.441 51.441 49.435 2.006 RESID 132 (A): CB 20.464 20.464 20.846 -0.383 RESID 132 (A): H 9.295 9.295 9.213 0.082 RESID 133 (P): HA 4.883 4.883 5.343 -0.460 RESID 133 (P): C 173.923 173.923 176.457 -2.534 RESID 133 (P): CA 63.071 63.071 62.672 0.399 RESID 133 (P): CB 31.603 31.603 32.407 -0.804 RESID 134 (R): N 126.071 126.071 122.474 3.597 RESID 134 (R): HA 4.255 4.255 4.556 -0.301 RESID 134 (R): C 177.065 177.065 176.136 0.929 RESID 134 (R): CA 57.164 57.164 56.094 1.070 RESID 134 (R): CB 32.183 32.183 33.413 -1.230 RESID 134 (R): H 8.672 8.672 8.579 0.093 RESID 135 (E): N 125.683 125.683 121.830 3.853 RESID 135 (E): HA 4.353 4.353 4.469 -0.116 RESID 135 (E): C 178.081 178.081 177.210 0.871 RESID 135 (E): CA 57.651 57.651 57.353 0.298 RESID 135 (E): CB 29.996 29.996 30.075 -0.078 RESID 135 (E): H 8.603 8.603 8.821 -0.218 RESID 136 (G): N 110.031 110.031 107.248 2.783 RESID 136 (G): C 173.079 173.079 172.749 0.330 RESID 136 (G): CA 45.778 45.778 44.839 0.939 RESID 136 (G): H 9.036 9.036 8.304 0.732 RESID 137 (F): HA 5.675 5.675 5.616 0.059 RESID 137 (F): C 174.936 174.936 174.219 0.717 RESID 137 (F): CA 56.084 56.084 56.196 -0.112 RESID 137 (F): CB 44.696 44.696 43.069 1.627 RESID 138 (I): N 117.417 117.417 114.907 2.510 RESID 138 (I): HA 4.507 4.507 4.626 -0.119 RESID 138 (I): C 173.858 173.858 173.468 0.390 RESID 138 (I): CA 60.620 60.620 59.792 0.828 RESID 138 (I): CB 42.597 42.597 41.636 0.961 RESID 138 (I): H 8.777 8.777 8.640 0.137 RESID 139 (N): N 117.201 117.201 117.134 0.067 RESID 139 (N): HA 6.059 6.059 5.439 0.620 RESID 139 (N): C 173.721 173.721 174.072 -0.351 RESID 139 (N): CA 50.230 50.230 51.765 -1.535 RESID 139 (N): CB 43.861 43.861 41.930 1.931 RESID 139 (N): H 8.872 8.872 8.128 0.744 RESID 140 (Y): N 123.991 123.991 121.157 2.834 RESID 140 (Y): HA 5.178 5.178 4.831 0.347 RESID 140 (Y): C 174.791 174.791 175.665 -0.874 RESID 140 (Y): CA 57.072 57.072 58.474 -1.402 RESID 140 (Y): CB 41.670 41.670 38.793 2.877 RESID 140 (Y): H 9.526 9.526 9.000 0.526 RESID 141 (L): N 122.779 122.779 124.220 -1.441 RESID 141 (L): C 175.404 175.404 177.894 -2.490 RESID 141 (L): CA 55.103 55.103 52.853 2.250 RESID 141 (L): CB 45.161 45.161 45.014 0.147 RESID 141 (L): H 9.010 9.010 9.139 -0.129 RESID 142 (T): N 113.189 113.189 113.228 -0.039 RESID 142 (T): HA 4.061 4.061 4.251 -0.190 RESID 142 (T): C 175.940 175.940 176.350 -0.410 RESID 142 (T): CA 61.389 61.389 60.902 0.487 RESID 142 (T): CB 69.779 69.779 70.358 -0.579 RESID 142 (T): H 7.737 7.737 8.094 -0.357 RESID 143 (R): N 120.975 120.975 119.556 1.419 RESID 143 (R): HA 3.938 3.938 3.945 -0.007 RESID 143 (R): C 178.690 178.690 176.883 1.807 RESID 143 (R): CA 59.748 59.748 58.944 0.804 RESID 143 (R): CB 30.145 30.145 29.622 0.523 RESID 143 (R): H 8.149 8.149 8.158 -0.009 RESID 144 (E): N 116.997 116.997 117.499 -0.502 RESID 144 (E): HA 4.109 4.109 4.311 -0.202 RESID 144 (E): C 178.442 178.442 177.770 0.672 RESID 144 (E): CA 59.863 59.863 57.849 2.014 RESID 144 (E): CB 29.582 29.582 30.331 -0.749 RESID 144 (E): H 8.622 8.622 7.526 1.096 RESID 145 (V): N 111.213 111.213 119.880 -8.667 RESID 145 (V): HA 4.411 4.411 3.875 0.536 RESID 145 (V): C 176.965 176.965 176.692 0.273 RESID 145 (V): CA 62.594 62.594 63.341 -0.747 RESID 145 (V): CB 32.082 32.082 32.328 -0.246 RESID 145 (V): H 7.227 7.227 7.874 -0.647 RESID 146 (Y): N 123.512 123.512 120.960 2.552 RESID 146 (Y): HA 3.880 3.880 3.998 -0.118 RESID 146 (Y): C 176.377 176.377 176.825 -0.448 RESID 146 (Y): CA 62.537 62.537 61.319 1.218 RESID 146 (Y): CB 38.339 38.339 38.447 -0.107 RESID 146 (Y): H 8.492 8.492 8.599 -0.107 RESID 147 (R): N 116.680 116.680 117.558 -0.878 RESID 147 (R): HA 3.814 3.814 3.792 0.022 RESID 147 (R): C 178.858 178.858 178.412 0.446 RESID 147 (R): CA 59.696 59.696 59.446 0.250 RESID 147 (R): CB 29.665 29.665 29.795 -0.130 RESID 147 (R): H 8.053 8.053 8.279 -0.226 RESID 148 (S): N 115.306 115.306 115.126 0.180 RESID 148 (S): HA 3.998 3.998 4.100 -0.102 RESID 148 (S): C 175.786 175.786 175.682 0.104 RESID 148 (S): CA 62.006 62.006 60.406 1.600 RESID 148 (S): H 7.139 7.139 7.537 -0.398 RESID 149 (Y): N 123.207 123.207 121.947 1.260 RESID 149 (Y): C 175.831 175.831 177.231 -1.400 RESID 149 (Y): CA 60.600 60.600 61.058 -0.458 RESID 149 (Y): CB 38.781 38.781 38.505 0.276 RESID 149 (Y): H 7.253 7.253 7.100 0.153 RESID 150 (R): N 118.708 118.708 117.458 1.250 RESID 150 (R): HA 3.346 3.346 3.894 -0.548 RESID 150 (R): C 177.644 177.644 177.637 0.007 RESID 150 (R): CA 57.323 57.323 57.460 -0.137 RESID 150 (R): CB 28.854 28.854 29.698 -0.844 RESID 150 (R): H 8.441 8.441 7.640 0.801 RESID 151 (Q): N 116.551 116.551 115.983 0.568 RESID 151 (Q): HA 3.957 3.957 4.081 -0.124 RESID 151 (Q): C 177.987 177.987 176.434 1.553 RESID 151 (Q): CA 58.341 58.341 57.735 0.606 RESID 151 (Q): CB 28.464 28.464 28.544 -0.080 RESID 151 (Q): H 7.332 7.332 7.636 -0.304 RESID 152 (L): N 118.877 118.877 114.547 4.330 RESID 152 (L): HA 4.179 4.179 4.572 -0.393 RESID 152 (L): C 179.070 179.070 177.130 1.940 RESID 152 (L): CA 57.082 57.082 55.572 1.510 RESID 152 (L): CB 41.688 41.688 42.364 -0.676 RESID 152 (L): H 7.106 7.106 7.266 -0.160 RESID 153 (V): N 119.076 119.076 112.134 6.942 RESID 153 (V): HA 2.860 2.860 4.132 -1.272 RESID 153 (V): C 177.421 177.421 175.704 1.717 RESID 153 (V): CA 64.583 64.583 61.592 2.991 RESID 153 (V): CB 31.518 31.518 33.073 -1.555 RESID 153 (V): H 7.427 7.427 7.170 0.257 RESID 154 (D): N 119.888 119.888 121.108 -1.220 RESID 154 (D): C 177.422 177.422 174.838 2.584 RESID 154 (D): CA 56.071 56.071 53.537 2.534 RESID 154 (D): CB 40.349 40.349 43.768 -3.419 RESID 154 (D): H 7.930 7.930 7.398 0.532 RESID 155 (H): N 117.821 117.821 120.275 -2.454 RESID 155 (H): CA 57.756 57.756 54.766 2.990 RESID 155 (H): CB 30.180 30.180 29.707 0.473 RESID 155 (H): H 7.680 7.680 8.518 -0.838 RESID 156 (H): N 119.180 119.180 119.275 -0.095 RESID 156 (H): CA 57.931 57.931 56.205 1.726 RESID 156 (H): CB 30.300 30.300 29.897 0.403 RESID 156 (H): H 7.868 7.868 7.923 -0.055 N HA C CA CB H RESID 49 (D): -0.145 ----- ----- 0.171 -0.179 0.280 RESID 51 (L): ----- -0.324 0.669 1.100 -0.450 ----- RESID 52 (N): -2.259 0.018 0.714 0.185 0.634 0.183 RESID 53 (S): -0.279 ----- ----- 1.660 0.439 0.369 RESID 54 (F): 2.424 ----- -0.310 1.344 0.269 0.170 RESID 55 (T): -1.200 0.033 -0.956 0.710 0.952 -0.060 RESID 56 (A): 0.697 0.735 0.459 -0.172 0.858 0.158 RESID 57 (G): 2.510 ----- ----- -0.346 ----- -0.156 RESID 59 (P): ----- -0.134 -0.271 1.536 -0.549 ----- RESID 60 (G): 1.750 ----- 0.271 0.573 ----- -0.359 RESID 61 (F): 0.644 ----- 1.018 1.529 -2.398 0.720 RESID 62 (V): 4.263 -0.162 0.225 0.269 0.921 -1.109 RESID 63 (L): 1.643 -1.307 -1.786 0.224 1.201 -1.499 RESID 64 (D): 4.251 ----- 0.328 -3.079 -1.345 0.188 RESID 65 (T): ----- ----- -0.040 ----- 0.725 ----- RESID 66 (Q): 0.501 -0.153 1.350 1.126 -0.434 0.132 RESID 67 (A): -0.877 -0.224 -2.360 0.318 0.258 0.065 RESID 68 (S): -1.555 -0.007 -0.594 0.905 -1.957 0.096 RESID 69 (V): 8.494 -0.093 -0.323 1.420 0.190 0.582 RESID 70 (S): 2.756 -0.015 -1.384 2.439 ----- 0.289 RESID 71 (N): 0.415 0.153 -0.498 -0.418 0.672 -0.346 RESID 72 (G): -1.442 ----- 1.211 0.002 ----- -0.008 RESID 73 (A): 1.841 -0.368 -0.198 0.534 -0.102 0.306 RESID 74 (T): -2.705 0.091 0.151 0.125 -0.428 0.333 RESID 75 (F): -1.269 -0.266 -0.273 -0.333 -0.597 0.091 RESID 76 (L): 2.098 -0.143 0.103 0.724 -0.028 0.620 RESID 77 (E): -4.938 0.013 0.209 1.191 0.901 -0.204 RESID 78 (S): -1.970 0.378 -1.361 -1.332 0.968 0.297 RESID 79 (P): ----- ----- ----- -1.052 0.556 ----- RESID 80 (T): 3.807 0.620 0.766 -1.442 -0.451 1.031 RESID 81 (V): 5.388 0.742 -0.548 -2.948 2.175 -0.073 RESID 82 (R): -0.693 -0.075 0.857 0.149 0.900 0.044 RESID 83 (R): -0.527 0.507 0.811 -1.033 -0.408 -0.435 RESID 84 (G): 4.578 ----- 1.848 1.907 ----- 0.895 RESID 85 (W): 1.495 0.010 0.411 -0.308 0.144 2.122 RESID 86 (D): -2.540 -0.036 0.883 0.055 0.524 -1.127 RESID 87 (C): 3.024 0.013 -1.610 -4.015 11.397 0.133 RESID 88 (V): -1.402 -0.660 -0.250 0.722 -0.736 -0.389 RESID 89 (R): -1.147 -0.312 0.615 0.835 0.348 -0.133 RESID 90 (A): -1.727 -0.025 -1.516 -0.502 -0.731 0.075 RESID 91 (C): 4.371 0.194 0.687 -4.000 12.507 0.460 RESID 92 (C): -0.813 -0.101 -0.908 -1.965 15.360 0.620 RESID 93 (T): -4.009 0.106 -1.648 -2.188 -0.733 -0.185 RESID 94 (T): -0.523 0.000 -1.425 -0.237 0.815 -0.473 RESID 95 (Q): 1.276 -0.053 0.234 -0.908 -0.453 0.042 RESID 96 (N): 0.572 -0.626 -1.634 2.928 -1.890 0.729 RESID 97 (C): -4.452 -0.321 0.828 -1.619 16.642 -0.137 RESID 98 (N): -0.358 0.133 -2.510 -0.399 -1.336 0.421 RESID 99 (L): 0.689 ----- -0.888 2.608 -1.780 0.041 RESID 100 (A): -1.081 ----- -0.498 -0.643 0.087 -0.039 RESID 101 (L): 0.902 -0.178 -0.924 -0.400 0.723 0.299 RESID 102 (V): -0.111 0.294 -0.087 0.027 -1.399 -0.182 RESID 103 (E): 1.542 -0.409 1.054 0.114 0.374 -0.450 RESID 104 (L): 1.501 -0.140 -1.073 3.011 -0.449 -0.172 RESID 105 (Q): 6.177 ----- -1.922 -3.185 2.879 -0.251 RESID 106 (P): ----- -0.059 0.800 -0.046 -0.325 ----- RESID 107 (D): 0.302 -0.150 0.849 -0.011 -1.448 0.092 RESID 108 (R): -1.801 -0.172 -0.928 0.149 -0.150 -0.314 RESID 109 (G): 0.320 ----- 0.210 -0.669 ----- -0.575 RESID 110 (E): -2.672 -0.388 0.060 2.172 -1.848 -0.081 RESID 111 (D): -0.550 0.131 -0.809 -2.536 1.255 0.208 RESID 112 (A): 2.200 ----- 2.160 2.582 -1.357 -0.196 RESID 113 (I): -1.466 0.210 -0.581 0.271 0.080 -0.712 RESID 114 (A): -2.436 ----- 0.227 -1.728 0.972 0.038 RESID 115 (A): 0.021 0.029 0.009 0.992 2.129 -0.165 RESID 116 (C): 0.047 0.041 4.210 -2.642 12.023 0.449 RESID 117 (F): 1.077 -0.019 -0.633 0.122 -0.778 0.601 RESID 118 (L): -0.831 -0.240 -0.750 -0.441 -1.667 -0.174 RESID 119 (I): 2.539 -0.119 -1.567 -0.815 -0.849 -0.100 RESID 120 (N): -2.670 0.670 0.194 -4.091 0.733 -0.299 RESID 121 (C): 5.609 0.402 -0.230 -4.080 16.058 2.067 RESID 122 (L): 3.336 -0.146 1.109 0.642 -1.586 0.117 RESID 123 (Y): 0.443 -0.679 -1.254 -0.326 -0.492 -0.048 RESID 124 (E): 1.505 -0.204 -0.609 0.122 -0.439 0.353 RESID 125 (Q): -1.828 -0.214 -0.337 0.690 -0.377 -0.189 RESID 126 (N): 0.684 ----- -1.064 -0.317 0.782 0.108 RESID 127 (F): 1.993 0.233 0.816 0.869 0.888 0.128 RESID 128 (V): -0.852 ----- 0.613 -0.613 2.191 0.823 RESID 129 (C): -3.833 -0.350 -3.769 -3.614 18.828 -1.790 RESID 130 (K): -5.748 0.283 2.364 -0.050 0.878 -0.456 RESID 131 (F): -1.338 -0.714 -1.106 1.448 0.637 0.446 RESID 132 (A): 1.693 -0.414 0.002 2.006 -0.383 0.082 RESID 133 (P): ----- -0.460 -2.534 0.399 -0.804 ----- RESID 134 (R): 3.597 -0.301 0.929 1.070 -1.230 0.093 RESID 135 (E): 3.853 -0.116 0.871 0.298 -0.078 -0.218 RESID 136 (G): 2.783 ----- 0.330 0.939 ----- 0.732 RESID 137 (F): ----- 0.059 0.717 -0.112 1.627 ----- RESID 138 (I): 2.510 -0.119 0.390 0.828 0.961 0.137 RESID 139 (N): 0.067 0.620 -0.351 -1.535 1.931 0.744 RESID 140 (Y): 2.834 0.347 -0.874 -1.402 2.877 0.526 RESID 141 (L): -1.441 ----- -2.490 2.250 0.147 -0.129 RESID 142 (T): -0.039 -0.190 -0.410 0.487 -0.579 -0.357 RESID 143 (R): 1.419 -0.007 1.807 0.804 0.523 -0.009 RESID 144 (E): -0.502 -0.202 0.672 2.014 -0.749 1.096 RESID 145 (V): -8.667 0.536 0.273 -0.747 -0.246 -0.647 RESID 146 (Y): 2.552 -0.118 -0.448 1.218 -0.107 -0.107 RESID 147 (R): -0.878 0.022 0.446 0.250 -0.130 -0.226 RESID 148 (S): 0.180 -0.102 0.104 1.600 ----- -0.398 RESID 149 (Y): 1.260 ----- -1.400 -0.458 0.276 0.153 RESID 150 (R): 1.250 -0.548 0.007 -0.137 -0.844 0.801 RESID 151 (Q): 0.568 -0.124 1.553 0.606 -0.080 -0.304 RESID 152 (L): 4.330 -0.393 1.940 1.510 -0.676 -0.160 RESID 153 (V): 6.942 -1.272 1.717 2.991 -1.555 0.257 RESID 154 (D): -1.220 ----- 2.584 2.534 -3.419 0.532 RESID 155 (H): -2.454 ----- ----- 2.990 0.473 -0.838 RESID 156 (H): -0.095 ----- ----- 1.726 0.403 -0.055 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 99 Average Difference: -0.466 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 91 Average Difference: 0.044 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 100 Average Difference: 0.063 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 106 Average Difference: -0.077 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 4.107 ppm Count: 99 Average Difference: -1.016 +/- 3.999 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 99 Average Difference: -0.061 +/- 0.565 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.718 1.186 RESID 48 (A): CB 19.222 19.222 17.958 1.264 RESID 49 (D): N 119.661 119.661 120.124 -0.463 RESID 49 (D): CA 54.277 54.277 54.548 -0.271 RESID 49 (D): CB 41.062 41.062 42.318 -1.256 RESID 49 (D): H 8.462 8.462 7.531 0.931 RESID 51 (L): HA 4.052 4.052 4.277 -0.225 RESID 51 (L): C 178.514 178.514 179.155 -0.641 RESID 51 (L): CA 58.049 58.049 56.977 1.072 RESID 51 (L): CB 41.193 41.193 40.427 0.766 RESID 52 (N): N 113.819 113.819 117.709 -3.890 RESID 52 (N): HA 4.835 4.835 4.612 0.223 RESID 52 (N): C 175.964 175.964 176.541 -0.577 RESID 52 (N): CA 54.096 54.096 55.474 -1.378 RESID 52 (N): CB 38.883 38.883 38.449 0.434 RESID 52 (N): H 7.853 7.853 8.238 -0.385 RESID 53 (S): N 114.357 114.357 115.283 -0.926 RESID 53 (S): CA 59.908 59.908 59.707 0.201 RESID 53 (S): CB 64.395 64.395 63.895 0.500 RESID 53 (S): H 8.023 8.023 7.801 0.222 RESID 54 (F): N 121.037 121.037 118.692 2.345 RESID 54 (F): C 175.522 175.522 175.862 -0.340 RESID 54 (F): CA 58.064 58.064 57.002 1.062 RESID 54 (F): CB 43.053 43.053 43.595 -0.542 RESID 54 (F): H 7.731 7.731 7.729 0.002 RESID 55 (T): N 116.535 116.535 118.356 -1.821 RESID 55 (T): HA 4.654 4.654 4.686 -0.032 RESID 55 (T): C 173.301 173.301 173.207 0.094 RESID 55 (T): CA 61.420 61.420 60.827 0.593 RESID 55 (T): CB 71.388 71.388 71.543 -0.155 RESID 55 (T): H 8.929 8.929 9.272 -0.343 RESID 56 (A): N 129.359 129.359 128.936 0.423 RESID 56 (A): HA 4.315 4.315 3.928 0.387 RESID 56 (A): C 178.305 178.305 177.133 1.172 RESID 56 (A): CA 52.871 52.871 51.945 0.926 RESID 56 (A): CB 19.324 19.324 19.164 0.160 RESID 56 (A): H 8.907 8.907 8.654 0.253 RESID 57 (G): N 106.331 106.331 109.275 -2.944 RESID 57 (G): CA 44.611 44.611 43.716 0.895 RESID 57 (G): H 7.978 7.978 8.073 -0.095 RESID 59 (P): HA 4.324 4.324 4.298 0.025 RESID 59 (P): C 177.466 177.466 177.762 -0.296 RESID 59 (P): CA 64.484 64.484 62.764 1.720 RESID 59 (P): CB 31.735 31.735 32.215 -0.480 RESID 60 (G): N 109.688 109.688 108.360 1.328 RESID 60 (G): C 173.555 173.555 173.450 0.105 RESID 60 (G): CA 45.541 45.541 45.285 0.256 RESID 60 (G): H 8.402 8.402 8.392 0.010 RESID 61 (F): N 122.491 122.491 122.358 0.133 RESID 61 (F): C 175.146 175.146 174.955 0.191 RESID 61 (F): CA 58.282 58.282 56.198 2.084 RESID 61 (F): CB 38.699 38.699 39.805 -1.106 RESID 61 (F): H 7.957 7.957 7.182 0.775 RESID 62 (V): N 121.128 121.128 115.907 5.221 RESID 62 (V): HA 5.085 5.085 5.351 -0.266 RESID 62 (V): C 174.937 174.937 174.914 0.023 RESID 62 (V): CA 59.708 59.708 58.950 0.758 RESID 62 (V): CB 36.432 36.432 36.323 0.109 RESID 62 (V): H 7.994 7.994 9.165 -1.171 RESID 63 (L): N 124.386 124.386 122.095 2.291 RESID 63 (L): HA 3.316 3.316 4.883 -1.567 RESID 63 (L): C 175.278 175.278 176.433 -1.155 RESID 63 (L): CA 56.288 56.288 55.934 0.353 RESID 63 (L): CB 44.118 44.118 42.381 1.737 RESID 63 (L): H 7.572 7.572 8.849 -1.277 RESID 64 (D): N 126.746 126.746 127.559 -0.813 RESID 64 (D): C 177.801 177.801 175.999 1.802 RESID 64 (D): CA 51.721 51.721 53.787 -2.066 RESID 64 (D): CB 40.398 40.398 41.147 -0.749 RESID 64 (D): H 8.552 8.552 8.333 0.219 RESID 65 (T): C 175.002 175.002 175.556 -0.554 RESID 65 (T): CB 67.919 67.919 68.802 -0.883 RESID 66 (Q): N 120.804 120.804 118.596 2.208 RESID 66 (Q): HA 3.877 3.877 4.102 -0.225 RESID 66 (Q): C 178.901 178.901 175.689 3.212 RESID 66 (Q): CA 59.416 59.416 57.626 1.790 RESID 66 (Q): CB 27.924 27.924 27.665 0.260 RESID 66 (Q): H 8.447 8.447 8.302 0.145 RESID 67 (A): N 121.267 121.267 120.016 1.251 RESID 67 (A): HA 3.957 3.957 4.322 -0.365 RESID 67 (A): C 176.777 176.777 178.708 -1.931 RESID 67 (A): CA 54.324 54.324 53.346 0.978 RESID 67 (A): CB 18.620 18.620 19.549 -0.929 RESID 67 (A): H 7.791 7.791 7.271 0.520 RESID 68 (S): N 113.339 113.339 114.183 -0.844 RESID 68 (S): HA 4.061 4.061 4.203 -0.142 RESID 68 (S): C 175.875 175.875 176.330 -0.455 RESID 68 (S): CA 62.970 62.970 61.936 1.034 RESID 68 (S): CB 61.330 61.330 63.985 -2.655 RESID 68 (S): H 7.785 7.785 7.813 -0.028 RESID 69 (V): N 125.140 125.140 117.327 7.813 RESID 69 (V): HA 4.076 4.076 4.171 -0.095 RESID 69 (V): C 176.384 176.384 176.698 -0.314 RESID 69 (V): CA 65.731 65.731 64.050 1.681 RESID 69 (V): CB 31.489 31.489 31.385 0.104 RESID 69 (V): H 8.572 8.572 8.016 0.556 RESID 70 (S): N 116.704 116.704 113.680 3.024 RESID 70 (S): HA 4.229 4.229 4.226 0.003 RESID 70 (S): C 174.101 174.101 175.310 -1.209 RESID 70 (S): CA 61.627 61.627 59.145 2.482 RESID 70 (S): H 7.951 7.951 8.211 -0.260 RESID 71 (N): N 117.576 117.576 117.206 0.370 RESID 71 (N): HA 4.802 4.802 4.662 0.140 RESID 71 (N): C 174.332 174.332 174.858 -0.526 RESID 71 (N): CA 52.439 52.439 52.850 -0.411 RESID 71 (N): CB 40.467 40.467 39.880 0.587 RESID 71 (N): H 7.131 7.131 7.523 -0.392 RESID 72 (G): N 103.925 103.925 105.435 -1.510 RESID 72 (G): C 174.710 174.710 173.564 1.146 RESID 72 (G): CA 44.549 44.549 44.526 0.023 RESID 72 (G): H 7.338 7.338 7.358 -0.020 RESID 73 (A): N 124.942 124.942 123.465 1.477 RESID 73 (A): HA 4.172 4.172 4.526 -0.354 RESID 73 (A): C 175.896 175.896 176.332 -0.436 RESID 73 (A): CA 52.673 52.673 52.068 0.605 RESID 73 (A): CB 20.056 20.056 20.065 -0.009 RESID 73 (A): H 8.032 8.032 7.810 0.222 RESID 74 (T): N 113.423 113.423 116.145 -2.722 RESID 74 (T): HA 4.678 4.678 4.569 0.109 RESID 74 (T): C 173.339 173.339 173.247 0.092 RESID 74 (T): CA 61.545 61.545 60.629 0.916 RESID 74 (T): CB 71.319 71.319 71.722 -0.403 RESID 74 (T): H 8.530 8.530 8.236 0.294 RESID 75 (F): N 128.180 128.180 129.291 -1.111 RESID 75 (F): HA 4.604 4.604 4.891 -0.287 RESID 75 (F): C 174.623 174.623 174.880 -0.257 RESID 75 (F): CA 57.616 57.616 58.196 -0.579 RESID 75 (F): CB 38.675 38.675 39.176 -0.501 RESID 75 (F): H 9.146 9.146 9.114 0.032 RESID 76 (L): N 127.849 127.849 125.540 2.309 RESID 76 (L): HA 4.351 4.351 4.548 -0.197 RESID 76 (L): C 176.339 176.339 176.253 0.086 RESID 76 (L): CA 55.983 55.983 55.114 0.869 RESID 76 (L): CB 42.330 42.330 42.482 -0.152 RESID 76 (L): H 8.635 8.635 8.023 0.612 RESID 77 (E): N 115.131 115.131 120.194 -5.063 RESID 77 (E): HA 4.408 4.408 4.361 0.047 RESID 77 (E): C 174.734 174.734 174.766 -0.032 RESID 77 (E): CA 56.353 56.353 55.298 1.055 RESID 77 (E): CB 33.207 33.207 32.510 0.697 RESID 77 (E): H 7.252 7.252 7.569 -0.317 RESID 78 (S): N 118.016 118.016 118.788 -0.772 RESID 78 (S): HA 5.561 5.561 5.059 0.502 RESID 78 (S): C 171.968 171.968 172.695 -0.727 RESID 78 (S): CA 54.061 54.061 54.429 -0.368 RESID 78 (S): CB 64.074 64.074 63.559 0.515 RESID 78 (S): H 9.033 9.033 8.626 0.407 RESID 79 (P): CA 62.600 62.600 62.910 -0.310 RESID 79 (P): CB 32.410 32.410 32.372 0.038 RESID 80 (T): N 118.079 118.079 114.321 3.758 RESID 80 (T): HA 4.342 4.342 4.389 -0.047 RESID 80 (T): C 174.494 174.494 174.450 0.044 RESID 80 (T): CA 61.453 61.453 60.066 1.387 RESID 80 (T): CB 67.797 67.797 68.692 -0.895 RESID 80 (T): H 8.670 8.670 8.215 0.455 RESID 81 (V): N 117.395 117.395 118.000 -0.605 RESID 81 (V): HA 4.607 4.607 3.992 0.615 RESID 81 (V): C 175.518 175.518 175.838 -0.320 RESID 81 (V): CA 59.114 59.114 61.835 -2.721 RESID 81 (V): CB 34.595 34.595 32.149 2.446 RESID 81 (V): H 7.448 7.448 7.509 -0.061 RESID 82 (R): N 117.852 117.852 118.052 -0.200 RESID 82 (R): HA 4.521 4.521 4.882 -0.361 RESID 82 (R): C 176.992 176.992 176.029 0.963 RESID 82 (R): CA 56.385 56.385 54.946 1.439 RESID 82 (R): CB 31.602 31.602 30.699 0.903 RESID 82 (R): H 8.710 8.710 8.641 0.069 RESID 83 (R): N 117.035 117.035 118.811 -1.776 RESID 83 (R): HA 5.322 5.322 4.799 0.523 RESID 83 (R): C 177.379 177.379 176.476 0.903 RESID 83 (R): CA 53.684 53.684 54.742 -1.058 RESID 83 (R): CB 33.041 33.041 33.849 -0.808 RESID 83 (R): H 7.292 7.292 7.821 -0.529 RESID 84 (G): N 114.911 114.911 110.339 4.572 RESID 84 (G): C 176.940 176.940 175.023 1.917 RESID 84 (G): CA 48.672 48.672 46.657 2.015 RESID 84 (G): H 9.255 9.255 8.414 0.841 RESID 85 (W): N 121.810 121.810 119.987 1.823 RESID 85 (W): HA 4.167 4.167 4.119 0.048 RESID 85 (W): C 178.272 178.272 177.640 0.632 RESID 85 (W): CA 60.045 60.045 60.078 -0.033 RESID 85 (W): CB 29.217 29.217 29.111 0.106 RESID 85 (W): H 9.963 9.963 7.755 2.208 RESID 86 (D): N 116.400 116.400 119.296 -2.896 RESID 86 (D): HA 4.393 4.393 4.406 -0.013 RESID 86 (D): C 178.803 178.803 177.912 0.891 RESID 86 (D): CA 57.054 57.054 56.961 0.093 RESID 86 (D): CB 40.733 40.733 40.195 0.538 RESID 86 (D): H 6.934 6.934 8.000 -1.066 RESID 87 (C): N 122.454 122.454 119.284 3.170 RESID 87 (C): HA 4.250 4.250 4.193 0.057 RESID 87 (C): C 174.956 174.956 176.504 -1.548 RESID 87 (C): CA 57.147 57.147 61.041 -3.894 RESID 87 (C): CB 37.485 37.485 25.970 11.515 RESID 87 (C): H 7.603 7.603 7.506 0.097 RESID 88 (V): N 119.192 119.192 120.754 -1.562 RESID 88 (V): HA 2.458 2.458 3.161 -0.703 RESID 88 (V): C 177.413 177.413 177.516 -0.103 RESID 88 (V): CA 66.976 66.976 66.418 0.558 RESID 88 (V): CB 30.242 30.242 31.120 -0.878 RESID 88 (V): H 7.192 7.192 7.373 -0.181 RESID 89 (R): N 118.185 118.185 119.035 -0.850 RESID 89 (R): HA 3.680 3.680 3.897 -0.217 RESID 89 (R): C 178.677 178.677 178.065 0.612 RESID 89 (R): CA 59.955 59.955 59.056 0.899 RESID 89 (R): CB 29.791 29.791 29.377 0.414 RESID 89 (R): H 7.971 7.971 8.037 -0.066 RESID 90 (A): N 120.815 120.815 122.197 -1.382 RESID 90 (A): HA 4.075 4.075 4.104 -0.029 RESID 90 (A): C 177.416 177.416 179.477 -2.061 RESID 90 (A): CA 54.254 54.254 54.661 -0.407 RESID 90 (A): CB 17.436 17.436 17.916 -0.480 RESID 90 (A): H 7.453 7.453 7.535 -0.082 RESID 91 (C): N 120.380 120.380 116.492 3.888 RESID 91 (C): HA 4.371 4.371 4.222 0.149 RESID 91 (C): C 176.654 176.654 175.869 0.785 RESID 91 (C): CA 57.695 57.695 61.368 -3.673 RESID 91 (C): CB 37.704 37.704 25.099 12.605 RESID 91 (C): H 7.944 7.944 7.569 0.375 RESID 92 (C): N 116.270 116.270 117.372 -1.102 RESID 92 (C): HA 4.404 4.404 4.507 -0.103 RESID 92 (C): C 175.628 175.628 176.550 -0.922 RESID 92 (C): CA 58.706 58.706 60.811 -2.105 RESID 92 (C): CB 42.149 42.149 26.842 15.307 RESID 92 (C): H 8.315 8.315 7.615 0.700 RESID 93 (T): N 107.283 107.283 111.684 -4.401 RESID 93 (T): HA 4.481 4.481 4.299 0.182 RESID 93 (T): C 173.606 173.606 175.367 -1.761 RESID 93 (T): CA 61.402 61.402 64.139 -2.737 RESID 93 (T): CB 69.046 69.046 69.178 -0.132 RESID 93 (T): H 7.445 7.445 7.621 -0.176 RESID 94 (T): N 121.432 121.432 121.535 -0.103 RESID 94 (T): HA 4.398 4.398 4.423 -0.025 RESID 94 (T): C 173.493 173.493 174.965 -1.472 RESID 94 (T): CA 62.726 62.726 63.236 -0.510 RESID 94 (T): CB 69.704 69.704 68.686 1.018 RESID 94 (T): H 7.553 7.553 7.980 -0.427 RESID 95 (Q): N 129.410 129.410 128.064 1.346 RESID 95 (Q): HA 3.944 3.944 3.986 -0.042 RESID 95 (Q): C 176.293 176.293 175.965 0.328 RESID 95 (Q): CA 58.040 58.040 58.837 -0.797 RESID 95 (Q): CB 28.256 28.256 28.711 -0.455 RESID 95 (Q): H 8.812 8.812 8.741 0.071 RESID 96 (N): N 115.015 115.015 114.620 0.395 RESID 96 (N): HA 4.199 4.199 4.831 -0.632 RESID 96 (N): C 172.260 172.260 173.903 -1.643 RESID 96 (N): CA 55.567 55.567 52.661 2.906 RESID 96 (N): CB 36.837 36.837 38.706 -1.869 RESID 96 (N): H 8.791 8.791 8.066 0.725 RESID 97 (C): N 115.830 115.830 120.022 -4.192 RESID 97 (C): HA 4.101 4.101 4.454 -0.353 RESID 97 (C): C 175.025 175.025 174.099 0.926 RESID 97 (C): CA 58.148 58.148 59.725 -1.577 RESID 97 (C): CB 43.234 43.234 26.965 16.269 RESID 97 (C): H 7.651 7.651 7.780 -0.129 RESID 98 (N): N 125.148 125.148 125.164 -0.016 RESID 98 (N): HA 5.133 5.133 4.990 0.143 RESID 98 (N): C 171.892 171.892 174.337 -2.445 RESID 98 (N): CA 53.194 53.194 53.638 -0.444 RESID 98 (N): CB 39.948 39.948 41.534 -1.586 RESID 98 (N): H 8.736 8.736 8.376 0.360 RESID 99 (L): N 120.898 120.898 120.435 0.463 RESID 99 (L): C 173.084 173.084 174.028 -0.944 RESID 99 (L): CA 56.120 56.120 53.483 2.637 RESID 99 (L): CB 44.328 44.328 46.156 -1.828 RESID 99 (L): H 8.200 8.200 8.324 -0.124 RESID 100 (A): N 128.085 128.085 129.067 -0.982 RESID 100 (A): C 174.938 174.938 175.470 -0.532 RESID 100 (A): CA 49.747 49.747 50.513 -0.766 RESID 100 (A): CB 20.714 20.714 20.352 0.362 RESID 100 (A): H 9.156 9.156 9.309 -0.153 RESID 101 (L): N 128.723 128.723 127.774 0.949 RESID 101 (L): HA 5.142 5.142 5.315 -0.173 RESID 101 (L): C 174.379 174.379 175.296 -0.917 RESID 101 (L): CA 53.853 53.853 54.424 -0.571 RESID 101 (L): CB 45.307 45.307 44.562 0.745 RESID 101 (L): H 9.578 9.578 9.171 0.407 RESID 102 (V): N 119.417 119.417 118.989 0.428 RESID 102 (V): HA 5.528 5.528 4.942 0.586 RESID 102 (V): C 173.660 173.660 173.680 -0.020 RESID 102 (V): CA 58.620 58.620 58.666 -0.046 RESID 102 (V): CB 34.273 34.273 35.230 -0.957 RESID 102 (V): H 9.297 9.297 9.409 -0.112 RESID 103 (E): N 124.427 124.427 123.604 0.823 RESID 103 (E): HA 3.865 3.865 3.406 0.459 RESID 103 (E): C 176.319 176.319 174.379 1.940 RESID 103 (E): CA 54.101 54.101 54.388 -0.287 RESID 103 (E): CB 32.201 32.201 31.398 0.803 RESID 103 (E): H 7.749 7.749 8.081 -0.332 RESID 104 (L): N 127.294 127.294 125.898 1.396 RESID 104 (L): HA 4.320 4.320 4.446 -0.126 RESID 104 (L): C 176.593 176.593 177.201 -0.608 RESID 104 (L): CA 56.084 56.084 53.847 2.237 RESID 104 (L): CB 42.391 42.391 44.177 -1.786 RESID 104 (L): H 8.323 8.323 8.279 0.044 RESID 105 (Q): N 121.361 121.361 116.093 5.268 RESID 105 (Q): C 172.868 172.868 174.825 -1.957 RESID 105 (Q): CA 53.406 53.406 56.450 -3.044 RESID 105 (Q): CB 29.729 29.729 26.860 2.869 RESID 105 (Q): H 8.095 8.095 8.193 -0.098 RESID 106 (P): HA 4.409 4.409 4.494 -0.085 RESID 106 (P): C 177.770 177.770 176.904 0.866 RESID 106 (P): CA 64.485 64.485 64.448 0.037 RESID 106 (P): CB 31.768 31.768 32.133 -0.365 RESID 107 (D): N 116.484 116.484 116.126 0.358 RESID 107 (D): HA 4.440 4.440 4.588 -0.148 RESID 107 (D): C 176.749 176.749 176.000 0.749 RESID 107 (D): CA 55.455 55.455 55.440 0.015 RESID 107 (D): CB 39.888 39.888 41.444 -1.556 RESID 107 (D): H 8.638 8.638 8.497 0.141 RESID 108 (R): N 117.895 117.895 119.331 -1.436 RESID 108 (R): HA 4.490 4.490 4.664 -0.174 RESID 108 (R): C 176.111 176.111 177.028 -0.917 RESID 108 (R): CA 55.265 55.265 55.191 0.074 RESID 108 (R): CB 31.076 31.076 31.532 -0.456 RESID 108 (R): H 7.905 7.905 8.229 -0.324 RESID 109 (G): N 108.307 108.307 108.077 0.230 RESID 109 (G): C 173.949 173.949 174.193 -0.244 RESID 109 (G): CA 44.551 44.551 45.223 -0.672 RESID 109 (G): H 7.753 7.753 8.397 -0.644 RESID 110 (E): N 120.035 120.035 122.007 -1.972 RESID 110 (E): HA 4.091 4.091 4.463 -0.372 RESID 110 (E): C 177.045 177.045 176.573 0.472 RESID 110 (E): CA 58.282 58.282 56.655 1.627 RESID 110 (E): CB 29.673 29.673 31.942 -2.269 RESID 110 (E): H 8.509 8.509 8.527 -0.018 RESID 111 (D): N 121.160 121.160 119.223 1.937 RESID 111 (D): HA 4.570 4.570 4.496 0.074 RESID 111 (D): C 175.089 175.089 175.865 -0.776 RESID 111 (D): CA 54.591 54.591 55.626 -1.034 RESID 111 (D): CB 42.432 42.432 40.839 1.593 RESID 111 (D): H 8.916 8.916 8.638 0.278 RESID 112 (A): N 122.130 122.130 121.123 1.007 RESID 112 (A): C 178.120 178.120 176.122 1.998 RESID 112 (A): CA 53.259 53.259 50.705 2.554 RESID 112 (A): CB 19.770 19.770 21.380 -1.609 RESID 112 (A): H 7.361 7.361 7.555 -0.194 RESID 113 (I): N 113.780 113.780 115.796 -2.016 RESID 113 (I): HA 4.886 4.886 4.802 0.084 RESID 113 (I): C 174.258 174.258 174.773 -0.515 RESID 113 (I): CA 59.512 59.512 59.239 0.273 RESID 113 (I): CB 41.848 41.848 41.762 0.086 RESID 113 (I): H 7.667 7.667 8.248 -0.581 RESID 114 (A): N 122.673 122.673 125.149 -2.476 RESID 114 (A): C 176.984 176.984 176.696 0.288 RESID 114 (A): CA 51.564 51.564 52.876 -1.312 RESID 114 (A): CB 20.582 20.582 19.710 0.872 RESID 114 (A): H 8.904 8.904 8.865 0.039 RESID 115 (A): N 116.486 116.486 116.466 0.020 RESID 115 (A): HA 4.355 4.355 4.454 -0.099 RESID 115 (A): C 174.138 174.138 174.151 -0.013 RESID 115 (A): CA 52.320 52.320 50.647 1.673 RESID 115 (A): CB 22.983 22.983 21.456 1.527 RESID 115 (A): H 7.182 7.182 7.157 0.025 RESID 116 (C): N 120.099 120.099 119.395 0.704 RESID 116 (C): HA 5.331 5.331 4.982 0.348 RESID 116 (C): C 176.609 176.609 172.417 4.192 RESID 116 (C): CA 53.949 53.949 56.256 -2.307 RESID 116 (C): CB 40.384 40.384 29.021 11.363 RESID 116 (C): H 8.298 8.298 7.830 0.469 RESID 117 (F): N 126.406 126.406 125.226 1.180 RESID 117 (F): HA 5.199 5.199 5.151 0.048 RESID 117 (F): C 173.385 173.385 174.079 -0.694 RESID 117 (F): CA 56.254 56.254 56.137 0.117 RESID 117 (F): CB 41.681 41.681 41.444 0.237 RESID 117 (F): H 9.712 9.712 9.018 0.694 RESID 118 (L): N 122.119 122.119 124.414 -2.295 RESID 118 (L): HA 5.166 5.166 5.402 -0.236 RESID 118 (L): C 175.097 175.097 176.061 -0.964 RESID 118 (L): CA 53.904 53.904 54.398 -0.494 RESID 118 (L): CB 42.298 42.298 43.570 -1.272 RESID 118 (L): H 8.719 8.719 9.178 -0.459 RESID 119 (I): N 125.324 125.324 122.529 2.795 RESID 119 (I): HA 4.877 4.877 5.026 -0.149 RESID 119 (I): C 173.825 173.825 175.518 -1.693 RESID 119 (I): CA 59.107 59.107 59.952 -0.845 RESID 119 (I): CB 41.510 41.510 42.432 -0.922 RESID 119 (I): H 8.986 8.986 9.140 -0.154 RESID 120 (N): N 121.534 121.534 124.243 -2.709 RESID 120 (N): HA 5.390 5.390 4.726 0.664 RESID 120 (N): C 176.098 176.098 175.890 0.208 RESID 120 (N): CA 51.457 51.457 55.628 -4.171 RESID 120 (N): CB 39.918 39.918 39.190 0.728 RESID 120 (N): H 8.694 8.694 9.075 -0.381 RESID 121 (C): N 122.779 122.779 118.222 4.557 RESID 121 (C): HA 4.483 4.483 4.151 0.332 RESID 121 (C): C 173.195 173.195 173.499 -0.304 RESID 121 (C): CA 55.764 55.764 59.643 -3.879 RESID 121 (C): CB 41.707 41.707 25.579 16.128 RESID 121 (C): H 10.668 10.668 8.531 2.137 RESID 122 (L): N 121.063 121.063 117.478 3.585 RESID 122 (L): HA 5.365 5.365 5.513 -0.148 RESID 122 (L): C 176.743 176.743 175.567 1.176 RESID 122 (L): CA 53.664 53.664 53.014 0.650 RESID 122 (L): CB 44.234 44.234 45.849 -1.615 RESID 122 (L): H 8.256 8.256 8.269 -0.013 RESID 123 (Y): N 123.081 123.081 122.437 0.644 RESID 123 (Y): HA 4.043 4.043 4.725 -0.682 RESID 123 (Y): C 173.633 173.633 174.588 -0.955 RESID 123 (Y): CA 57.888 57.888 58.373 -0.485 RESID 123 (Y): CB 41.081 41.081 41.510 -0.429 RESID 123 (Y): H 8.990 8.990 8.996 -0.006 RESID 124 (E): N 128.742 128.742 126.666 2.076 RESID 124 (E): HA 3.550 3.550 3.744 -0.194 RESID 124 (E): C 174.835 174.835 175.523 -0.688 RESID 124 (E): CA 57.632 57.632 57.442 0.190 RESID 124 (E): CB 26.895 26.895 27.333 -0.438 RESID 124 (E): H 9.135 9.135 8.792 0.343 RESID 125 (Q): N 108.066 108.066 109.918 -1.852 RESID 125 (Q): HA 3.721 3.721 3.934 -0.213 RESID 125 (Q): C 174.627 174.627 174.921 -0.294 RESID 125 (Q): CA 58.039 58.039 57.336 0.703 RESID 125 (Q): CB 27.328 27.328 27.757 -0.429 RESID 125 (Q): H 8.390 8.390 8.588 -0.198 RESID 126 (N): N 118.528 118.528 117.682 0.846 RESID 126 (N): C 173.713 173.713 174.737 -1.024 RESID 126 (N): CA 52.189 52.189 52.119 0.070 RESID 126 (N): CB 40.801 40.801 40.124 0.677 RESID 126 (N): H 8.092 8.092 7.949 0.143 RESID 127 (F): N 124.680 124.680 122.070 2.610 RESID 127 (F): HA 5.037 5.037 4.838 0.199 RESID 127 (F): C 177.125 177.125 176.635 0.490 RESID 127 (F): CA 58.413 58.413 57.223 1.190 RESID 127 (F): CB 39.244 39.244 38.151 1.093 RESID 127 (F): H 9.026 9.026 8.882 0.144 RESID 128 (V): N 119.455 119.455 118.359 1.096 RESID 128 (V): C 175.886 175.886 175.657 0.229 RESID 128 (V): CA 60.919 60.919 61.885 -0.966 RESID 128 (V): CB 33.194 33.194 31.221 1.973 RESID 128 (V): H 8.364 8.364 7.579 0.785 RESID 129 (C): N 116.130 116.130 119.953 -3.823 RESID 129 (C): HA 3.477 3.477 3.807 -0.330 RESID 129 (C): C 170.569 170.569 174.428 -3.859 RESID 129 (C): CA 56.150 56.150 59.617 -3.467 RESID 129 (C): CB 44.617 44.617 25.982 18.635 RESID 129 (C): H 5.390 5.390 7.271 -1.881 RESID 130 (K): N 120.071 120.071 125.750 -5.679 RESID 130 (K): HA 4.561 4.561 4.250 0.311 RESID 130 (K): C 176.853 176.853 174.478 2.375 RESID 130 (K): CA 53.887 53.887 53.966 -0.079 RESID 130 (K): CB 35.642 35.642 34.397 1.245 RESID 130 (K): H 8.066 8.066 8.639 -0.573 RESID 131 (F): N 118.415 118.415 119.796 -1.381 RESID 131 (F): HA 4.607 4.607 5.446 -0.839 RESID 131 (F): C 174.013 174.013 175.075 -1.062 RESID 131 (F): CA 57.711 57.711 56.239 1.472 RESID 131 (F): CB 44.080 44.080 43.373 0.707 RESID 131 (F): H 8.714 8.714 8.223 0.491 RESID 132 (A): N 124.209 124.209 122.900 1.309 RESID 132 (A): HA 4.617 4.617 4.974 -0.357 RESID 132 (A): C 174.352 174.352 174.324 0.028 RESID 132 (A): CA 51.441 51.441 49.669 1.772 RESID 132 (A): CB 20.464 20.464 20.934 -0.470 RESID 132 (A): H 9.295 9.295 9.126 0.169 RESID 133 (P): HA 4.883 4.883 5.615 -0.732 RESID 133 (P): C 173.923 173.923 176.594 -2.671 RESID 133 (P): CA 63.071 63.071 62.806 0.265 RESID 133 (P): CB 31.603 31.603 32.615 -1.012 RESID 134 (R): N 126.071 126.071 122.131 3.940 RESID 134 (R): HA 4.255 4.255 4.574 -0.319 RESID 134 (R): C 177.065 177.065 177.109 -0.044 RESID 134 (R): CA 57.164 57.164 54.514 2.650 RESID 134 (R): CB 32.183 32.183 33.309 -1.126 RESID 134 (R): H 8.672 8.672 8.740 -0.068 RESID 135 (E): N 125.683 125.683 121.212 4.471 RESID 135 (E): HA 4.353 4.353 4.314 0.039 RESID 135 (E): C 178.081 178.081 176.955 1.126 RESID 135 (E): CA 57.651 57.651 57.099 0.552 RESID 135 (E): CB 29.996 29.996 29.236 0.760 RESID 135 (E): H 8.603 8.603 8.820 -0.217 RESID 136 (G): N 110.031 110.031 106.941 3.090 RESID 136 (G): C 173.079 173.079 173.421 -0.342 RESID 136 (G): CA 45.778 45.778 44.866 0.912 RESID 136 (G): H 9.036 9.036 8.219 0.817 RESID 137 (F): HA 5.675 5.675 4.738 0.937 RESID 137 (F): C 174.936 174.936 175.128 -0.192 RESID 137 (F): CA 56.084 56.084 57.778 -1.694 RESID 137 (F): CB 44.696 44.696 39.594 5.102 RESID 138 (I): N 117.417 117.417 113.685 3.732 RESID 138 (I): HA 4.507 4.507 4.662 -0.155 RESID 138 (I): C 173.858 173.858 173.551 0.307 RESID 138 (I): CA 60.620 60.620 59.614 1.006 RESID 138 (I): CB 42.597 42.597 41.073 1.524 RESID 138 (I): H 8.777 8.777 8.121 0.656 RESID 139 (N): N 117.201 117.201 116.707 0.494 RESID 139 (N): HA 6.059 6.059 5.566 0.493 RESID 139 (N): C 173.721 173.721 173.943 -0.222 RESID 139 (N): CA 50.230 50.230 51.776 -1.546 RESID 139 (N): CB 43.861 43.861 42.531 1.330 RESID 139 (N): H 8.872 8.872 8.293 0.579 RESID 140 (Y): N 123.991 123.991 119.820 4.171 RESID 140 (Y): HA 5.178 5.178 4.857 0.321 RESID 140 (Y): C 174.791 174.791 175.088 -0.297 RESID 140 (Y): CA 57.072 57.072 58.035 -0.963 RESID 140 (Y): CB 41.670 41.670 40.034 1.636 RESID 140 (Y): H 9.526 9.526 9.045 0.481 RESID 141 (L): N 122.779 122.779 120.556 2.223 RESID 141 (L): C 175.404 175.404 177.489 -2.085 RESID 141 (L): CA 55.103 55.103 52.798 2.305 RESID 141 (L): CB 45.161 45.161 46.211 -1.050 RESID 141 (L): H 9.010 9.010 9.065 -0.055 RESID 142 (T): N 113.189 113.189 111.561 1.628 RESID 142 (T): HA 4.061 4.061 4.398 -0.337 RESID 142 (T): C 175.940 175.940 176.271 -0.331 RESID 142 (T): CA 61.389 61.389 60.538 0.851 RESID 142 (T): CB 69.779 69.779 70.476 -0.697 RESID 142 (T): H 7.737 7.737 8.107 -0.370 RESID 143 (R): N 120.975 120.975 119.293 1.682 RESID 143 (R): HA 3.938 3.938 4.037 -0.099 RESID 143 (R): C 178.690 178.690 177.237 1.453 RESID 143 (R): CA 59.748 59.748 58.505 1.243 RESID 143 (R): CB 30.145 30.145 29.669 0.476 RESID 143 (R): H 8.149 8.149 8.321 -0.172 RESID 144 (E): N 116.997 116.997 116.197 0.800 RESID 144 (E): HA 4.109 4.109 4.362 -0.253 RESID 144 (E): C 178.442 178.442 176.566 1.876 RESID 144 (E): CA 59.863 59.863 57.438 2.425 RESID 144 (E): CB 29.582 29.582 30.434 -0.852 RESID 144 (E): H 8.622 8.622 7.606 1.016 RESID 145 (V): N 111.213 111.213 118.081 -6.868 RESID 145 (V): HA 4.411 4.411 4.090 0.321 RESID 145 (V): C 176.965 176.965 176.025 0.940 RESID 145 (V): CA 62.594 62.594 62.180 0.414 RESID 145 (V): CB 32.082 32.082 32.718 -0.636 RESID 145 (V): H 7.227 7.227 7.671 -0.444 RESID 146 (Y): N 123.512 123.512 122.381 1.131 RESID 146 (Y): HA 3.880 3.880 4.021 -0.141 RESID 146 (Y): C 176.377 176.377 176.675 -0.298 RESID 146 (Y): CA 62.537 62.537 62.370 0.167 RESID 146 (Y): CB 38.339 38.339 38.539 -0.201 RESID 146 (Y): H 8.492 8.492 8.781 -0.289 RESID 147 (R): N 116.680 116.680 116.799 -0.119 RESID 147 (R): HA 3.814 3.814 3.733 0.081 RESID 147 (R): C 178.858 178.858 177.480 1.378 RESID 147 (R): CA 59.696 59.696 59.568 0.128 RESID 147 (R): CB 29.665 29.665 29.265 0.400 RESID 147 (R): H 8.053 8.053 8.805 -0.752 RESID 148 (S): N 115.306 115.306 115.884 -0.578 RESID 148 (S): HA 3.998 3.998 4.404 -0.406 RESID 148 (S): C 175.786 175.786 175.630 0.156 RESID 148 (S): CA 62.006 62.006 60.357 1.649 RESID 148 (S): H 7.139 7.139 7.472 -0.333 RESID 149 (Y): N 123.207 123.207 122.040 1.167 RESID 149 (Y): C 175.831 175.831 176.353 -0.522 RESID 149 (Y): CA 60.600 60.600 61.053 -0.453 RESID 149 (Y): CB 38.781 38.781 38.619 0.162 RESID 149 (Y): H 7.253 7.253 7.216 0.037 RESID 150 (R): N 118.708 118.708 116.731 1.977 RESID 150 (R): HA 3.346 3.346 4.100 -0.754 RESID 150 (R): C 177.644 177.644 178.161 -0.517 RESID 150 (R): CA 57.323 57.323 56.832 0.491 RESID 150 (R): CB 28.854 28.854 29.680 -0.827 RESID 150 (R): H 8.441 8.441 7.762 0.679 RESID 151 (Q): N 116.551 116.551 117.735 -1.184 RESID 151 (Q): HA 3.957 3.957 4.104 -0.147 RESID 151 (Q): C 177.987 177.987 176.333 1.654 RESID 151 (Q): CA 58.341 58.341 58.491 -0.150 RESID 151 (Q): CB 28.464 28.464 28.389 0.075 RESID 151 (Q): H 7.332 7.332 7.814 -0.482 RESID 152 (L): N 118.877 118.877 113.457 5.420 RESID 152 (L): HA 4.179 4.179 4.706 -0.527 RESID 152 (L): C 179.070 179.070 177.203 1.867 RESID 152 (L): CA 57.082 57.082 56.082 1.000 RESID 152 (L): CB 41.688 41.688 42.327 -0.639 RESID 152 (L): H 7.106 7.106 7.430 -0.324 RESID 153 (V): N 119.076 119.076 113.596 5.480 RESID 153 (V): HA 2.860 2.860 4.275 -1.415 RESID 153 (V): C 177.421 177.421 176.472 0.949 RESID 153 (V): CA 64.583 64.583 62.539 2.044 RESID 153 (V): CB 31.518 31.518 33.544 -2.026 RESID 153 (V): H 7.427 7.427 7.326 0.101 RESID 154 (D): N 119.888 119.888 123.517 -3.629 RESID 154 (D): C 177.422 177.422 176.198 1.224 RESID 154 (D): CA 56.071 56.071 54.042 2.029 RESID 154 (D): CB 40.349 40.349 39.239 1.110 RESID 154 (D): H 7.930 7.930 8.149 -0.219 RESID 155 (H): N 117.821 117.821 123.390 -5.569 RESID 155 (H): CA 57.756 57.756 58.529 -0.773 RESID 155 (H): CB 30.180 30.180 30.139 0.041 RESID 155 (H): H 7.680 7.680 8.025 -0.345 RESID 156 (H): N 119.180 119.180 116.872 2.308 RESID 156 (H): CA 57.931 57.931 58.012 -0.081 RESID 156 (H): CB 30.300 30.300 29.628 0.672 RESID 156 (H): H 7.868 7.868 8.545 -0.677 N HA C CA CB H RESID 49 (D): -0.463 ----- ----- -0.271 -1.256 0.931 RESID 51 (L): ----- -0.225 -0.641 1.072 0.766 ----- RESID 52 (N): -3.890 0.223 -0.577 -1.378 0.434 -0.385 RESID 53 (S): -0.926 ----- ----- 0.201 0.500 0.222 RESID 54 (F): 2.345 ----- -0.340 1.062 -0.542 0.002 RESID 55 (T): -1.821 -0.032 0.094 0.593 -0.155 -0.343 RESID 56 (A): 0.423 0.387 1.172 0.926 0.160 0.253 RESID 57 (G): -2.944 ----- ----- 0.895 ----- -0.095 RESID 59 (P): ----- 0.025 -0.296 1.720 -0.480 ----- RESID 60 (G): 1.328 ----- 0.105 0.256 ----- 0.010 RESID 61 (F): 0.133 ----- 0.191 2.084 -1.106 0.775 RESID 62 (V): 5.221 -0.266 0.023 0.758 0.109 -1.171 RESID 63 (L): 2.291 -1.567 -1.155 0.353 1.737 -1.277 RESID 64 (D): -0.813 ----- 1.802 -2.066 -0.749 0.219 RESID 65 (T): ----- ----- -0.554 ----- -0.883 ----- RESID 66 (Q): 2.208 -0.225 3.212 1.790 0.260 0.145 RESID 67 (A): 1.251 -0.365 -1.931 0.978 -0.929 0.520 RESID 68 (S): -0.844 -0.142 -0.455 1.034 -2.655 -0.028 RESID 69 (V): 7.813 -0.095 -0.314 1.681 0.104 0.556 RESID 70 (S): 3.024 0.003 -1.209 2.482 ----- -0.260 RESID 71 (N): 0.370 0.140 -0.526 -0.411 0.587 -0.392 RESID 72 (G): -1.510 ----- 1.146 0.023 ----- -0.020 RESID 73 (A): 1.477 -0.354 -0.436 0.605 -0.009 0.222 RESID 74 (T): -2.722 0.109 0.092 0.916 -0.403 0.294 RESID 75 (F): -1.111 -0.287 -0.257 -0.579 -0.501 0.032 RESID 76 (L): 2.309 -0.197 0.086 0.869 -0.152 0.612 RESID 77 (E): -5.063 0.047 -0.032 1.055 0.697 -0.317 RESID 78 (S): -0.772 0.502 -0.727 -0.368 0.515 0.407 RESID 79 (P): ----- ----- ----- -0.310 0.038 ----- RESID 80 (T): 3.758 -0.047 0.044 1.387 -0.895 0.455 RESID 81 (V): -0.605 0.615 -0.320 -2.721 2.446 -0.061 RESID 82 (R): -0.200 -0.361 0.963 1.439 0.903 0.069 RESID 83 (R): -1.776 0.523 0.903 -1.058 -0.808 -0.529 RESID 84 (G): 4.572 ----- 1.917 2.015 ----- 0.841 RESID 85 (W): 1.823 0.048 0.632 -0.033 0.106 2.208 RESID 86 (D): -2.896 -0.013 0.891 0.093 0.538 -1.066 RESID 87 (C): 3.170 0.057 -1.548 -3.894 11.515 0.097 RESID 88 (V): -1.562 -0.703 -0.103 0.558 -0.878 -0.181 RESID 89 (R): -0.850 -0.217 0.612 0.899 0.414 -0.066 RESID 90 (A): -1.382 -0.029 -2.061 -0.407 -0.480 -0.082 RESID 91 (C): 3.888 0.149 0.785 -3.673 12.605 0.375 RESID 92 (C): -1.102 -0.103 -0.922 -2.105 15.307 0.700 RESID 93 (T): -4.401 0.182 -1.761 -2.737 -0.132 -0.176 RESID 94 (T): -0.103 -0.025 -1.472 -0.510 1.018 -0.427 RESID 95 (Q): 1.346 -0.042 0.328 -0.797 -0.455 0.071 RESID 96 (N): 0.395 -0.632 -1.643 2.906 -1.869 0.725 RESID 97 (C): -4.192 -0.353 0.926 -1.577 16.269 -0.129 RESID 98 (N): -0.016 0.143 -2.445 -0.444 -1.586 0.360 RESID 99 (L): 0.463 ----- -0.944 2.637 -1.828 -0.124 RESID 100 (A): -0.982 ----- -0.532 -0.766 0.362 -0.153 RESID 101 (L): 0.949 -0.173 -0.917 -0.571 0.745 0.407 RESID 102 (V): 0.428 0.586 -0.020 -0.046 -0.957 -0.112 RESID 103 (E): 0.823 0.459 1.940 -0.287 0.803 -0.332 RESID 104 (L): 1.396 -0.126 -0.608 2.237 -1.786 0.044 RESID 105 (Q): 5.268 ----- -1.957 -3.044 2.869 -0.098 RESID 106 (P): ----- -0.085 0.866 0.037 -0.365 ----- RESID 107 (D): 0.358 -0.148 0.749 0.015 -1.556 0.141 RESID 108 (R): -1.436 -0.174 -0.917 0.074 -0.456 -0.324 RESID 109 (G): 0.230 ----- -0.244 -0.672 ----- -0.644 RESID 110 (E): -1.972 -0.372 0.472 1.627 -2.269 -0.018 RESID 111 (D): 1.937 0.074 -0.776 -1.034 1.593 0.278 RESID 112 (A): 1.007 ----- 1.998 2.554 -1.609 -0.194 RESID 113 (I): -2.016 0.084 -0.515 0.273 0.086 -0.581 RESID 114 (A): -2.476 ----- 0.288 -1.312 0.872 0.039 RESID 115 (A): 0.020 -0.099 -0.013 1.673 1.527 0.025 RESID 116 (C): 0.704 0.348 4.192 -2.307 11.363 0.469 RESID 117 (F): 1.180 0.048 -0.694 0.117 0.237 0.694 RESID 118 (L): -2.295 -0.236 -0.964 -0.494 -1.272 -0.459 RESID 119 (I): 2.795 -0.149 -1.693 -0.845 -0.922 -0.154 RESID 120 (N): -2.709 0.664 0.208 -4.171 0.728 -0.381 RESID 121 (C): 4.557 0.332 -0.304 -3.879 16.128 2.137 RESID 122 (L): 3.585 -0.148 1.176 0.650 -1.615 -0.013 RESID 123 (Y): 0.644 -0.682 -0.955 -0.485 -0.429 -0.006 RESID 124 (E): 2.076 -0.194 -0.688 0.190 -0.438 0.343 RESID 125 (Q): -1.852 -0.213 -0.294 0.703 -0.429 -0.198 RESID 126 (N): 0.846 ----- -1.024 0.070 0.677 0.143 RESID 127 (F): 2.610 0.199 0.490 1.190 1.093 0.144 RESID 128 (V): 1.096 ----- 0.229 -0.966 1.973 0.785 RESID 129 (C): -3.823 -0.330 -3.859 -3.467 18.635 -1.881 RESID 130 (K): -5.679 0.311 2.375 -0.079 1.245 -0.573 RESID 131 (F): -1.381 -0.839 -1.062 1.472 0.707 0.491 RESID 132 (A): 1.309 -0.357 0.028 1.772 -0.470 0.169 RESID 133 (P): ----- -0.732 -2.671 0.265 -1.012 ----- RESID 134 (R): 3.940 -0.319 -0.044 2.650 -1.126 -0.068 RESID 135 (E): 4.471 0.039 1.126 0.552 0.760 -0.217 RESID 136 (G): 3.090 ----- -0.342 0.912 ----- 0.817 RESID 137 (F): ----- 0.937 -0.192 -1.694 5.102 ----- RESID 138 (I): 3.732 -0.155 0.307 1.006 1.524 0.656 RESID 139 (N): 0.494 0.493 -0.222 -1.546 1.330 0.579 RESID 140 (Y): 4.171 0.321 -0.297 -0.963 1.636 0.481 RESID 141 (L): 2.223 ----- -2.085 2.305 -1.050 -0.055 RESID 142 (T): 1.628 -0.337 -0.331 0.851 -0.697 -0.370 RESID 143 (R): 1.682 -0.099 1.453 1.243 0.476 -0.172 RESID 144 (E): 0.800 -0.253 1.876 2.425 -0.852 1.016 RESID 145 (V): -6.868 0.321 0.940 0.414 -0.636 -0.444 RESID 146 (Y): 1.131 -0.141 -0.298 0.167 -0.201 -0.289 RESID 147 (R): -0.119 0.081 1.378 0.128 0.400 -0.752 RESID 148 (S): -0.578 -0.406 0.156 1.649 ----- -0.333 RESID 149 (Y): 1.167 ----- -0.522 -0.453 0.162 0.037 RESID 150 (R): 1.977 -0.754 -0.517 0.491 -0.827 0.679 RESID 151 (Q): -1.184 -0.147 1.654 -0.150 0.075 -0.482 RESID 152 (L): 5.420 -0.527 1.867 1.000 -0.639 -0.324 RESID 153 (V): 5.480 -1.415 0.949 2.044 -2.026 0.101 RESID 154 (D): -3.629 ----- 1.224 2.029 1.110 -0.219 RESID 155 (H): -5.569 ----- ----- -0.773 0.041 -0.345 RESID 156 (H): 2.308 ----- ----- -0.081 0.672 -0.677 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 99 Average Difference: -0.410 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 91 Average Difference: 0.043 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 100 Average Difference: 0.044 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 106 Average Difference: -0.130 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 4.091 ppm Count: 99 Average Difference: -1.019 +/- 3.982 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 99 Average Difference: -0.038 +/- 0.575 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.179 0.725 RESID 48 (A): CB 19.222 19.222 19.238 -0.016 RESID 49 (D): N 119.661 119.661 119.008 0.653 RESID 49 (D): CA 54.277 54.277 53.406 0.871 RESID 49 (D): CB 41.062 41.062 42.156 -1.094 RESID 49 (D): H 8.462 8.462 8.273 0.189 RESID 51 (L): HA 4.052 4.052 3.998 0.054 RESID 51 (L): C 178.514 178.514 178.236 0.278 RESID 51 (L): CA 58.049 58.049 57.359 0.690 RESID 51 (L): CB 41.193 41.193 41.115 0.078 RESID 52 (N): N 113.819 113.819 117.857 -4.038 RESID 52 (N): HA 4.835 4.835 4.594 0.241 RESID 52 (N): C 175.964 175.964 175.957 0.007 RESID 52 (N): CA 54.096 54.096 55.001 -0.905 RESID 52 (N): CB 38.883 38.883 38.619 0.264 RESID 52 (N): H 7.853 7.853 8.289 -0.436 RESID 53 (S): N 114.357 114.357 113.644 0.713 RESID 53 (S): CA 59.908 59.908 59.863 0.045 RESID 53 (S): CB 64.395 64.395 63.474 0.921 RESID 53 (S): H 8.023 8.023 8.411 -0.388 RESID 54 (F): N 121.037 121.037 119.718 1.319 RESID 54 (F): C 175.522 175.522 175.003 0.519 RESID 54 (F): CA 58.064 58.064 57.124 0.940 RESID 54 (F): CB 43.053 43.053 43.264 -0.211 RESID 54 (F): H 7.731 7.731 7.764 -0.033 RESID 55 (T): N 116.535 116.535 117.582 -1.047 RESID 55 (T): HA 4.654 4.654 4.697 -0.043 RESID 55 (T): C 173.301 173.301 173.257 0.044 RESID 55 (T): CA 61.420 61.420 60.827 0.593 RESID 55 (T): CB 71.388 71.388 71.384 0.004 RESID 55 (T): H 8.929 8.929 9.035 -0.106 RESID 56 (A): N 129.359 129.359 128.944 0.415 RESID 56 (A): HA 4.315 4.315 4.069 0.246 RESID 56 (A): C 178.305 178.305 177.203 1.102 RESID 56 (A): CA 52.871 52.871 52.065 0.806 RESID 56 (A): CB 19.324 19.324 19.168 0.156 RESID 56 (A): H 8.907 8.907 8.621 0.286 RESID 57 (G): N 106.331 106.331 110.847 -4.516 RESID 57 (G): CA 44.611 44.611 44.103 0.508 RESID 57 (G): H 7.978 7.978 8.314 -0.336 RESID 59 (P): HA 4.324 4.324 4.313 0.011 RESID 59 (P): C 177.466 177.466 177.374 0.092 RESID 59 (P): CA 64.484 64.484 63.006 1.478 RESID 59 (P): CB 31.735 31.735 32.066 -0.331 RESID 60 (G): N 109.688 109.688 108.515 1.173 RESID 60 (G): C 173.555 173.555 173.184 0.371 RESID 60 (G): CA 45.541 45.541 44.874 0.667 RESID 60 (G): H 8.402 8.402 8.717 -0.315 RESID 61 (F): N 122.491 122.491 121.823 0.668 RESID 61 (F): C 175.146 175.146 174.543 0.603 RESID 61 (F): CA 58.282 58.282 56.607 1.675 RESID 61 (F): CB 38.699 38.699 41.153 -2.454 RESID 61 (F): H 7.957 7.957 7.305 0.652 RESID 62 (V): N 121.128 121.128 117.641 3.487 RESID 62 (V): HA 5.085 5.085 5.329 -0.244 RESID 62 (V): C 174.937 174.937 174.903 0.034 RESID 62 (V): CA 59.708 59.708 59.341 0.367 RESID 62 (V): CB 36.432 36.432 35.976 0.456 RESID 62 (V): H 7.994 7.994 9.254 -1.260 RESID 63 (L): N 124.386 124.386 122.472 1.914 RESID 63 (L): HA 3.316 3.316 4.873 -1.557 RESID 63 (L): C 175.278 175.278 176.321 -1.043 RESID 63 (L): CA 56.288 56.288 55.932 0.356 RESID 63 (L): CB 44.118 44.118 42.427 1.691 RESID 63 (L): H 7.572 7.572 9.057 -1.485 RESID 64 (D): N 126.746 126.746 127.069 -0.323 RESID 64 (D): C 177.801 177.801 175.693 2.108 RESID 64 (D): CA 51.721 51.721 52.616 -0.895 RESID 64 (D): CB 40.398 40.398 41.767 -1.369 RESID 64 (D): H 8.552 8.552 8.389 0.163 RESID 65 (T): C 175.002 175.002 175.807 -0.805 RESID 65 (T): CB 67.919 67.919 68.846 -0.926 RESID 66 (Q): N 120.804 120.804 118.752 2.052 RESID 66 (Q): HA 3.877 3.877 4.142 -0.265 RESID 66 (Q): C 178.901 178.901 176.133 2.768 RESID 66 (Q): CA 59.416 59.416 57.713 1.703 RESID 66 (Q): CB 27.924 27.924 28.246 -0.322 RESID 66 (Q): H 8.447 8.447 8.199 0.248 RESID 67 (A): N 121.267 121.267 120.308 0.959 RESID 67 (A): HA 3.957 3.957 4.310 -0.353 RESID 67 (A): C 176.777 176.777 178.984 -2.207 RESID 67 (A): CA 54.324 54.324 53.262 1.062 RESID 67 (A): CB 18.620 18.620 19.804 -1.184 RESID 67 (A): H 7.791 7.791 7.344 0.447 RESID 68 (S): N 113.339 113.339 114.702 -1.363 RESID 68 (S): HA 4.061 4.061 4.137 -0.076 RESID 68 (S): C 175.875 175.875 176.691 -0.816 RESID 68 (S): CA 62.970 62.970 60.773 2.197 RESID 68 (S): CB 61.330 61.330 63.941 -2.611 RESID 68 (S): H 7.785 7.785 7.892 -0.107 RESID 69 (V): N 125.140 125.140 117.087 8.053 RESID 69 (V): HA 4.076 4.076 4.090 -0.014 RESID 69 (V): C 176.384 176.384 176.845 -0.461 RESID 69 (V): CA 65.731 65.731 64.420 1.311 RESID 69 (V): CB 31.489 31.489 31.545 -0.056 RESID 69 (V): H 8.572 8.572 8.094 0.478 RESID 70 (S): N 116.704 116.704 113.563 3.141 RESID 70 (S): HA 4.229 4.229 4.220 0.009 RESID 70 (S): C 174.101 174.101 175.305 -1.204 RESID 70 (S): CA 61.627 61.627 59.349 2.278 RESID 70 (S): H 7.951 7.951 8.115 -0.164 RESID 71 (N): N 117.576 117.576 117.021 0.555 RESID 71 (N): HA 4.802 4.802 4.658 0.144 RESID 71 (N): C 174.332 174.332 174.773 -0.441 RESID 71 (N): CA 52.439 52.439 52.858 -0.419 RESID 71 (N): CB 40.467 40.467 39.826 0.641 RESID 71 (N): H 7.131 7.131 7.464 -0.333 RESID 72 (G): N 103.925 103.925 105.381 -1.456 RESID 72 (G): C 174.710 174.710 173.466 1.244 RESID 72 (G): CA 44.549 44.549 44.531 0.018 RESID 72 (G): H 7.338 7.338 7.354 -0.016 RESID 73 (A): N 124.942 124.942 122.973 1.969 RESID 73 (A): HA 4.172 4.172 4.581 -0.409 RESID 73 (A): C 175.896 175.896 176.244 -0.348 RESID 73 (A): CA 52.673 52.673 51.750 0.923 RESID 73 (A): CB 20.056 20.056 20.111 -0.055 RESID 73 (A): H 8.032 8.032 7.732 0.300 RESID 74 (T): N 113.423 113.423 115.884 -2.461 RESID 74 (T): HA 4.678 4.678 4.557 0.121 RESID 74 (T): C 173.339 173.339 173.163 0.176 RESID 74 (T): CA 61.545 61.545 61.648 -0.103 RESID 74 (T): CB 71.319 71.319 71.402 -0.083 RESID 74 (T): H 8.530 8.530 8.301 0.229 RESID 75 (F): N 128.180 128.180 130.640 -2.460 RESID 75 (F): HA 4.604 4.604 4.900 -0.296 RESID 75 (F): C 174.623 174.623 175.322 -0.699 RESID 75 (F): CA 57.616 57.616 55.510 2.106 RESID 75 (F): CB 38.675 38.675 37.550 1.125 RESID 75 (F): H 9.146 9.146 9.118 0.028 RESID 76 (L): N 127.849 127.849 124.935 2.914 RESID 76 (L): HA 4.351 4.351 4.462 -0.111 RESID 76 (L): C 176.339 176.339 176.949 -0.610 RESID 76 (L): CA 55.983 55.983 56.029 -0.046 RESID 76 (L): CB 42.330 42.330 42.172 0.158 RESID 76 (L): H 8.635 8.635 8.076 0.559 RESID 77 (E): N 115.131 115.131 119.375 -4.244 RESID 77 (E): HA 4.408 4.408 4.522 -0.114 RESID 77 (E): C 174.734 174.734 174.903 -0.169 RESID 77 (E): CA 56.353 56.353 55.546 0.807 RESID 77 (E): CB 33.207 33.207 33.104 0.103 RESID 77 (E): H 7.252 7.252 7.714 -0.462 RESID 78 (S): N 118.016 118.016 118.273 -0.257 RESID 78 (S): HA 5.561 5.561 5.185 0.376 RESID 78 (S): C 171.968 171.968 172.644 -0.676 RESID 78 (S): CA 54.061 54.061 54.496 -0.435 RESID 78 (S): CB 64.074 64.074 63.568 0.506 RESID 78 (S): H 9.033 9.033 8.692 0.341 RESID 79 (P): CA 62.600 62.600 63.032 -0.432 RESID 79 (P): CB 32.410 32.410 32.369 0.041 RESID 80 (T): N 118.079 118.079 115.218 2.861 RESID 80 (T): HA 4.342 4.342 4.320 0.022 RESID 80 (T): C 174.494 174.494 174.750 -0.256 RESID 80 (T): CA 61.453 61.453 60.412 1.041 RESID 80 (T): CB 67.797 67.797 68.499 -0.702 RESID 80 (T): H 8.670 8.670 8.290 0.381 RESID 81 (V): N 117.395 117.395 117.690 -0.295 RESID 81 (V): HA 4.607 4.607 4.058 0.549 RESID 81 (V): C 175.518 175.518 175.922 -0.404 RESID 81 (V): CA 59.114 59.114 62.310 -3.196 RESID 81 (V): CB 34.595 34.595 32.889 1.706 RESID 81 (V): H 7.448 7.448 7.308 0.140 RESID 82 (R): N 117.852 117.852 119.300 -1.448 RESID 82 (R): HA 4.521 4.521 4.598 -0.077 RESID 82 (R): C 176.992 176.992 176.130 0.862 RESID 82 (R): CA 56.385 56.385 55.535 0.850 RESID 82 (R): CB 31.602 31.602 30.425 1.177 RESID 82 (R): H 8.710 8.710 8.625 0.085 RESID 83 (R): N 117.035 117.035 117.786 -0.751 RESID 83 (R): HA 5.322 5.322 4.813 0.509 RESID 83 (R): C 177.379 177.379 176.656 0.723 RESID 83 (R): CA 53.684 53.684 54.719 -1.035 RESID 83 (R): CB 33.041 33.041 34.099 -1.058 RESID 83 (R): H 7.292 7.292 7.702 -0.410 RESID 84 (G): N 114.911 114.911 110.044 4.867 RESID 84 (G): C 176.940 176.940 175.224 1.716 RESID 84 (G): CA 48.672 48.672 47.066 1.606 RESID 84 (G): H 9.255 9.255 8.447 0.808 RESID 85 (W): N 121.810 121.810 120.712 1.098 RESID 85 (W): HA 4.167 4.167 4.171 -0.004 RESID 85 (W): C 178.272 178.272 177.251 1.021 RESID 85 (W): CA 60.045 60.045 59.881 0.164 RESID 85 (W): CB 29.217 29.217 29.146 0.071 RESID 85 (W): H 9.963 9.963 7.748 2.215 RESID 86 (D): N 116.400 116.400 118.698 -2.298 RESID 86 (D): HA 4.393 4.393 4.438 -0.045 RESID 86 (D): C 178.803 178.803 177.674 1.129 RESID 86 (D): CA 57.054 57.054 57.106 -0.052 RESID 86 (D): CB 40.733 40.733 40.372 0.361 RESID 86 (D): H 6.934 6.934 8.012 -1.078 RESID 87 (C): N 122.454 122.454 119.524 2.930 RESID 87 (C): HA 4.250 4.250 4.219 0.031 RESID 87 (C): C 174.956 174.956 176.446 -1.490 RESID 87 (C): CA 57.147 57.147 60.745 -3.598 RESID 87 (C): CB 37.485 37.485 26.329 11.156 RESID 87 (C): H 7.603 7.603 7.527 0.076 RESID 88 (V): N 119.192 119.192 120.799 -1.607 RESID 88 (V): HA 2.458 2.458 3.083 -0.625 RESID 88 (V): C 177.413 177.413 177.754 -0.341 RESID 88 (V): CA 66.976 66.976 65.842 1.134 RESID 88 (V): CB 30.242 30.242 30.955 -0.713 RESID 88 (V): H 7.192 7.192 7.483 -0.291 RESID 89 (R): N 118.185 118.185 118.851 -0.666 RESID 89 (R): HA 3.680 3.680 3.893 -0.213 RESID 89 (R): C 178.677 178.677 177.753 0.924 RESID 89 (R): CA 59.955 59.955 59.132 0.823 RESID 89 (R): CB 29.791 29.791 29.554 0.237 RESID 89 (R): H 7.971 7.971 7.863 0.108 RESID 90 (A): N 120.815 120.815 122.173 -1.358 RESID 90 (A): HA 4.075 4.075 4.153 -0.078 RESID 90 (A): C 177.416 177.416 179.382 -1.966 RESID 90 (A): CA 54.254 54.254 54.238 0.016 RESID 90 (A): CB 17.436 17.436 17.942 -0.506 RESID 90 (A): H 7.453 7.453 7.592 -0.139 RESID 91 (C): N 120.380 120.380 116.875 3.505 RESID 91 (C): HA 4.371 4.371 4.250 0.121 RESID 91 (C): C 176.654 176.654 175.951 0.703 RESID 91 (C): CA 57.695 57.695 62.101 -4.406 RESID 91 (C): CB 37.704 37.704 25.402 12.302 RESID 91 (C): H 7.944 7.944 7.549 0.395 RESID 92 (C): N 116.270 116.270 117.056 -0.786 RESID 92 (C): HA 4.404 4.404 4.508 -0.104 RESID 92 (C): C 175.628 175.628 176.538 -0.910 RESID 92 (C): CA 58.706 58.706 60.671 -1.965 RESID 92 (C): CB 42.149 42.149 26.649 15.500 RESID 92 (C): H 8.315 8.315 7.650 0.665 RESID 93 (T): N 107.283 107.283 111.063 -3.780 RESID 93 (T): HA 4.481 4.481 4.392 0.089 RESID 93 (T): C 173.606 173.606 175.450 -1.844 RESID 93 (T): CA 61.402 61.402 63.726 -2.324 RESID 93 (T): CB 69.046 69.046 69.601 -0.555 RESID 93 (T): H 7.445 7.445 7.618 -0.173 RESID 94 (T): N 121.432 121.432 121.642 -0.210 RESID 94 (T): HA 4.398 4.398 4.517 -0.119 RESID 94 (T): C 173.493 173.493 175.096 -1.603 RESID 94 (T): CA 62.726 62.726 63.065 -0.339 RESID 94 (T): CB 69.704 69.704 68.653 1.051 RESID 94 (T): H 7.553 7.553 8.030 -0.477 RESID 95 (Q): N 129.410 129.410 128.038 1.372 RESID 95 (Q): HA 3.944 3.944 4.032 -0.088 RESID 95 (Q): C 176.293 176.293 176.175 0.118 RESID 95 (Q): CA 58.040 58.040 58.848 -0.808 RESID 95 (Q): CB 28.256 28.256 28.707 -0.451 RESID 95 (Q): H 8.812 8.812 8.782 0.030 RESID 96 (N): N 115.015 115.015 114.168 0.847 RESID 96 (N): HA 4.199 4.199 4.829 -0.630 RESID 96 (N): C 172.260 172.260 174.052 -1.792 RESID 96 (N): CA 55.567 55.567 53.010 2.558 RESID 96 (N): CB 36.837 36.837 38.910 -2.073 RESID 96 (N): H 8.791 8.791 8.163 0.628 RESID 97 (C): N 115.830 115.830 120.767 -4.937 RESID 97 (C): HA 4.101 4.101 4.474 -0.373 RESID 97 (C): C 175.025 175.025 174.150 0.875 RESID 97 (C): CA 58.148 58.148 59.874 -1.726 RESID 97 (C): CB 43.234 43.234 27.089 16.145 RESID 97 (C): H 7.651 7.651 7.843 -0.192 RESID 98 (N): N 125.148 125.148 125.071 0.077 RESID 98 (N): HA 5.133 5.133 5.038 0.095 RESID 98 (N): C 171.892 171.892 174.298 -2.406 RESID 98 (N): CA 53.194 53.194 53.902 -0.708 RESID 98 (N): CB 39.948 39.948 41.890 -1.942 RESID 98 (N): H 8.736 8.736 8.394 0.342 RESID 99 (L): N 120.898 120.898 121.863 -0.965 RESID 99 (L): C 173.084 173.084 174.193 -1.109 RESID 99 (L): CA 56.120 56.120 53.448 2.672 RESID 99 (L): CB 44.328 44.328 44.858 -0.530 RESID 99 (L): H 8.200 8.200 8.329 -0.129 RESID 100 (A): N 128.085 128.085 130.376 -2.291 RESID 100 (A): C 174.938 174.938 175.490 -0.552 RESID 100 (A): CA 49.747 49.747 50.516 -0.769 RESID 100 (A): CB 20.714 20.714 20.301 0.413 RESID 100 (A): H 9.156 9.156 9.242 -0.086 RESID 101 (L): N 128.723 128.723 128.053 0.670 RESID 101 (L): HA 5.142 5.142 5.353 -0.211 RESID 101 (L): C 174.379 174.379 175.401 -1.022 RESID 101 (L): CA 53.853 53.853 54.539 -0.686 RESID 101 (L): CB 45.307 45.307 44.885 0.423 RESID 101 (L): H 9.578 9.578 8.944 0.634 RESID 102 (V): N 119.417 119.417 120.126 -0.709 RESID 102 (V): HA 5.528 5.528 5.280 0.248 RESID 102 (V): C 173.660 173.660 174.080 -0.420 RESID 102 (V): CA 58.620 58.620 58.818 -0.198 RESID 102 (V): CB 34.273 34.273 35.532 -1.259 RESID 102 (V): H 9.297 9.297 9.420 -0.123 RESID 103 (E): N 124.427 124.427 124.019 0.408 RESID 103 (E): HA 3.865 3.865 4.215 -0.350 RESID 103 (E): C 176.319 176.319 175.318 1.001 RESID 103 (E): CA 54.101 54.101 54.362 -0.261 RESID 103 (E): CB 32.201 32.201 31.567 0.635 RESID 103 (E): H 7.749 7.749 8.286 -0.537 RESID 104 (L): N 127.294 127.294 125.777 1.517 RESID 104 (L): HA 4.320 4.320 4.565 -0.245 RESID 104 (L): C 176.593 176.593 177.445 -0.852 RESID 104 (L): CA 56.084 56.084 53.122 2.962 RESID 104 (L): CB 42.391 42.391 42.805 -0.414 RESID 104 (L): H 8.323 8.323 8.494 -0.171 RESID 105 (Q): N 121.361 121.361 114.806 6.555 RESID 105 (Q): C 172.868 172.868 174.661 -1.793 RESID 105 (Q): CA 53.406 53.406 56.560 -3.154 RESID 105 (Q): CB 29.729 29.729 26.492 3.237 RESID 105 (Q): H 8.095 8.095 8.278 -0.183 RESID 106 (P): HA 4.409 4.409 4.489 -0.080 RESID 106 (P): C 177.770 177.770 176.888 0.882 RESID 106 (P): CA 64.485 64.485 64.493 -0.008 RESID 106 (P): CB 31.768 31.768 32.106 -0.338 RESID 107 (D): N 116.484 116.484 116.001 0.483 RESID 107 (D): HA 4.440 4.440 4.588 -0.148 RESID 107 (D): C 176.749 176.749 175.687 1.062 RESID 107 (D): CA 55.455 55.455 55.416 0.039 RESID 107 (D): CB 39.888 39.888 41.407 -1.519 RESID 107 (D): H 8.638 8.638 8.494 0.144 RESID 108 (R): N 117.895 117.895 119.902 -2.007 RESID 108 (R): HA 4.490 4.490 4.718 -0.228 RESID 108 (R): C 176.111 176.111 176.786 -0.675 RESID 108 (R): CA 55.265 55.265 55.291 -0.026 RESID 108 (R): CB 31.076 31.076 31.172 -0.096 RESID 108 (R): H 7.905 7.905 8.287 -0.382 RESID 109 (G): N 108.307 108.307 108.973 -0.666 RESID 109 (G): C 173.949 173.949 175.205 -1.256 RESID 109 (G): CA 44.551 44.551 46.564 -2.013 RESID 109 (G): H 7.753 7.753 8.340 -0.587 RESID 110 (E): N 120.035 120.035 122.423 -2.388 RESID 110 (E): HA 4.091 4.091 4.486 -0.395 RESID 110 (E): C 177.045 177.045 177.567 -0.522 RESID 110 (E): CA 58.282 58.282 57.200 1.082 RESID 110 (E): CB 29.673 29.673 30.823 -1.149 RESID 110 (E): H 8.509 8.509 7.922 0.587 RESID 111 (D): N 121.160 121.160 120.521 0.639 RESID 111 (D): HA 4.570 4.570 4.473 0.097 RESID 111 (D): C 175.089 175.089 175.511 -0.422 RESID 111 (D): CA 54.591 54.591 55.939 -1.348 RESID 111 (D): CB 42.432 42.432 41.166 1.266 RESID 111 (D): H 8.916 8.916 8.565 0.351 RESID 112 (A): N 122.130 122.130 118.578 3.552 RESID 112 (A): C 178.120 178.120 176.061 2.059 RESID 112 (A): CA 53.259 53.259 50.430 2.829 RESID 112 (A): CB 19.770 19.770 21.103 -1.333 RESID 112 (A): H 7.361 7.361 7.408 -0.047 RESID 113 (I): N 113.780 113.780 114.656 -0.876 RESID 113 (I): HA 4.886 4.886 4.858 0.028 RESID 113 (I): C 174.258 174.258 174.953 -0.695 RESID 113 (I): CA 59.512 59.512 59.195 0.317 RESID 113 (I): CB 41.848 41.848 41.823 0.025 RESID 113 (I): H 7.667 7.667 8.274 -0.607 RESID 114 (A): N 122.673 122.673 126.171 -3.498 RESID 114 (A): C 176.984 176.984 176.753 0.231 RESID 114 (A): CA 51.564 51.564 53.227 -1.663 RESID 114 (A): CB 20.582 20.582 19.505 1.077 RESID 114 (A): H 8.904 8.904 8.805 0.099 RESID 115 (A): N 116.486 116.486 116.484 0.002 RESID 115 (A): HA 4.355 4.355 4.419 -0.064 RESID 115 (A): C 174.138 174.138 174.163 -0.025 RESID 115 (A): CA 52.320 52.320 50.824 1.496 RESID 115 (A): CB 22.983 22.983 21.366 1.617 RESID 115 (A): H 7.182 7.182 7.209 -0.027 RESID 116 (C): N 120.099 120.099 120.027 0.072 RESID 116 (C): HA 5.331 5.331 5.257 0.074 RESID 116 (C): C 176.609 176.609 172.623 3.986 RESID 116 (C): CA 53.949 53.949 56.096 -2.147 RESID 116 (C): CB 40.384 40.384 28.637 11.748 RESID 116 (C): H 8.298 8.298 7.872 0.426 RESID 117 (F): N 126.406 126.406 126.276 0.130 RESID 117 (F): HA 5.199 5.199 5.165 0.034 RESID 117 (F): C 173.385 173.385 174.397 -1.012 RESID 117 (F): CA 56.254 56.254 56.030 0.224 RESID 117 (F): CB 41.681 41.681 41.207 0.474 RESID 117 (F): H 9.712 9.712 9.153 0.559 RESID 118 (L): N 122.119 122.119 124.010 -1.891 RESID 118 (L): HA 5.166 5.166 5.477 -0.311 RESID 118 (L): C 175.097 175.097 176.474 -1.377 RESID 118 (L): CA 53.904 53.904 54.163 -0.259 RESID 118 (L): CB 42.298 42.298 43.375 -1.077 RESID 118 (L): H 8.719 8.719 9.356 -0.637 RESID 119 (I): N 125.324 125.324 122.802 2.522 RESID 119 (I): HA 4.877 4.877 4.910 -0.033 RESID 119 (I): C 173.825 173.825 175.587 -1.762 RESID 119 (I): CA 59.107 59.107 59.834 -0.727 RESID 119 (I): CB 41.510 41.510 42.185 -0.675 RESID 119 (I): H 8.986 8.986 9.067 -0.081 RESID 120 (N): N 121.534 121.534 124.675 -3.141 RESID 120 (N): HA 5.390 5.390 4.759 0.631 RESID 120 (N): C 176.098 176.098 175.933 0.165 RESID 120 (N): CA 51.457 51.457 55.693 -4.236 RESID 120 (N): CB 39.918 39.918 39.026 0.892 RESID 120 (N): H 8.694 8.694 9.103 -0.409 RESID 121 (C): N 122.779 122.779 118.026 4.753 RESID 121 (C): HA 4.483 4.483 4.138 0.345 RESID 121 (C): C 173.195 173.195 173.448 -0.253 RESID 121 (C): CA 55.764 55.764 59.695 -3.931 RESID 121 (C): CB 41.707 41.707 25.686 16.021 RESID 121 (C): H 10.668 10.668 8.518 2.150 RESID 122 (L): N 121.063 121.063 117.162 3.901 RESID 122 (L): HA 5.365 5.365 5.496 -0.131 RESID 122 (L): C 176.743 176.743 175.513 1.230 RESID 122 (L): CA 53.664 53.664 52.975 0.689 RESID 122 (L): CB 44.234 44.234 45.950 -1.716 RESID 122 (L): H 8.256 8.256 8.074 0.182 RESID 123 (Y): N 123.081 123.081 122.469 0.612 RESID 123 (Y): HA 4.043 4.043 4.741 -0.698 RESID 123 (Y): C 173.633 173.633 174.898 -1.265 RESID 123 (Y): CA 57.888 57.888 58.147 -0.259 RESID 123 (Y): CB 41.081 41.081 41.489 -0.407 RESID 123 (Y): H 8.990 8.990 8.952 0.038 RESID 124 (E): N 128.742 128.742 127.160 1.582 RESID 124 (E): HA 3.550 3.550 3.738 -0.188 RESID 124 (E): C 174.835 174.835 175.441 -0.606 RESID 124 (E): CA 57.632 57.632 57.477 0.155 RESID 124 (E): CB 26.895 26.895 27.260 -0.365 RESID 124 (E): H 9.135 9.135 8.777 0.358 RESID 125 (Q): N 108.066 108.066 109.897 -1.831 RESID 125 (Q): HA 3.721 3.721 3.933 -0.212 RESID 125 (Q): C 174.627 174.627 175.003 -0.376 RESID 125 (Q): CA 58.039 58.039 57.353 0.686 RESID 125 (Q): CB 27.328 27.328 27.687 -0.359 RESID 125 (Q): H 8.390 8.390 8.567 -0.177 RESID 126 (N): N 118.528 118.528 117.587 0.941 RESID 126 (N): C 173.713 173.713 174.776 -1.063 RESID 126 (N): CA 52.189 52.189 53.025 -0.836 RESID 126 (N): CB 40.801 40.801 39.678 1.123 RESID 126 (N): H 8.092 8.092 7.953 0.139 RESID 127 (F): N 124.680 124.680 122.713 1.967 RESID 127 (F): HA 5.037 5.037 4.739 0.298 RESID 127 (F): C 177.125 177.125 176.554 0.571 RESID 127 (F): CA 58.413 58.413 57.180 1.233 RESID 127 (F): CB 39.244 39.244 38.084 1.160 RESID 127 (F): H 9.026 9.026 8.865 0.161 RESID 128 (V): N 119.455 119.455 118.981 0.474 RESID 128 (V): C 175.886 175.886 175.483 0.403 RESID 128 (V): CA 60.919 60.919 61.590 -0.671 RESID 128 (V): CB 33.194 33.194 30.530 2.664 RESID 128 (V): H 8.364 8.364 7.669 0.695 RESID 129 (C): N 116.130 116.130 119.642 -3.512 RESID 129 (C): HA 3.477 3.477 3.764 -0.287 RESID 129 (C): C 170.569 170.569 173.913 -3.344 RESID 129 (C): CA 56.150 56.150 60.040 -3.890 RESID 129 (C): CB 44.617 44.617 25.624 18.993 RESID 129 (C): H 5.390 5.390 7.050 -1.660 RESID 130 (K): N 120.071 120.071 125.563 -5.492 RESID 130 (K): HA 4.561 4.561 4.174 0.387 RESID 130 (K): C 176.853 176.853 174.444 2.409 RESID 130 (K): CA 53.887 53.887 54.069 -0.182 RESID 130 (K): CB 35.642 35.642 34.450 1.192 RESID 130 (K): H 8.066 8.066 8.227 -0.161 RESID 131 (F): N 118.415 118.415 119.731 -1.316 RESID 131 (F): HA 4.607 4.607 5.483 -0.876 RESID 131 (F): C 174.013 174.013 175.254 -1.241 RESID 131 (F): CA 57.711 57.711 56.042 1.669 RESID 131 (F): CB 44.080 44.080 43.269 0.811 RESID 131 (F): H 8.714 8.714 8.171 0.543 RESID 132 (A): N 124.209 124.209 122.724 1.485 RESID 132 (A): HA 4.617 4.617 4.982 -0.365 RESID 132 (A): C 174.352 174.352 174.312 0.040 RESID 132 (A): CA 51.441 51.441 49.510 1.931 RESID 132 (A): CB 20.464 20.464 20.837 -0.373 RESID 132 (A): H 9.295 9.295 9.167 0.128 RESID 133 (P): HA 4.883 4.883 5.381 -0.498 RESID 133 (P): C 173.923 173.923 176.462 -2.539 RESID 133 (P): CA 63.071 63.071 62.653 0.418 RESID 133 (P): CB 31.603 31.603 32.465 -0.862 RESID 134 (R): N 126.071 126.071 122.071 4.000 RESID 134 (R): HA 4.255 4.255 4.653 -0.398 RESID 134 (R): C 177.065 177.065 176.111 0.954 RESID 134 (R): CA 57.164 57.164 55.664 1.500 RESID 134 (R): CB 32.183 32.183 33.875 -1.692 RESID 134 (R): H 8.672 8.672 8.617 0.055 RESID 135 (E): N 125.683 125.683 121.856 3.827 RESID 135 (E): HA 4.353 4.353 4.422 -0.069 RESID 135 (E): C 178.081 178.081 177.559 0.522 RESID 135 (E): CA 57.651 57.651 57.153 0.498 RESID 135 (E): CB 29.996 29.996 29.659 0.337 RESID 135 (E): H 8.603 8.603 8.853 -0.250 RESID 136 (G): N 110.031 110.031 107.325 2.706 RESID 136 (G): C 173.079 173.079 172.704 0.375 RESID 136 (G): CA 45.778 45.778 44.767 1.011 RESID 136 (G): H 9.036 9.036 8.327 0.709 RESID 137 (F): HA 5.675 5.675 5.659 0.016 RESID 137 (F): C 174.936 174.936 174.196 0.740 RESID 137 (F): CA 56.084 56.084 56.173 -0.089 RESID 137 (F): CB 44.696 44.696 42.897 1.799 RESID 138 (I): N 117.417 117.417 114.665 2.752 RESID 138 (I): HA 4.507 4.507 4.667 -0.160 RESID 138 (I): C 173.858 173.858 173.306 0.552 RESID 138 (I): CA 60.620 60.620 59.552 1.068 RESID 138 (I): CB 42.597 42.597 41.251 1.346 RESID 138 (I): H 8.777 8.777 8.681 0.096 RESID 139 (N): N 117.201 117.201 116.696 0.505 RESID 139 (N): HA 6.059 6.059 5.546 0.513 RESID 139 (N): C 173.721 173.721 174.036 -0.315 RESID 139 (N): CA 50.230 50.230 51.613 -1.383 RESID 139 (N): CB 43.861 43.861 42.514 1.347 RESID 139 (N): H 8.872 8.872 8.348 0.524 RESID 140 (Y): N 123.991 123.991 119.101 4.890 RESID 140 (Y): HA 5.178 5.178 4.799 0.379 RESID 140 (Y): C 174.791 174.791 175.107 -0.316 RESID 140 (Y): CA 57.072 57.072 58.074 -1.002 RESID 140 (Y): CB 41.670 41.670 39.954 1.716 RESID 140 (Y): H 9.526 9.526 8.881 0.645 RESID 141 (L): N 122.779 122.779 121.074 1.705 RESID 141 (L): C 175.404 175.404 177.448 -2.044 RESID 141 (L): CA 55.103 55.103 52.820 2.283 RESID 141 (L): CB 45.161 45.161 46.288 -1.127 RESID 141 (L): H 9.010 9.010 8.958 0.052 RESID 142 (T): N 113.189 113.189 112.903 0.286 RESID 142 (T): HA 4.061 4.061 4.449 -0.388 RESID 142 (T): C 175.940 175.940 176.428 -0.488 RESID 142 (T): CA 61.389 61.389 60.640 0.749 RESID 142 (T): CB 69.779 69.779 70.514 -0.735 RESID 142 (T): H 7.737 7.737 8.064 -0.327 RESID 143 (R): N 120.975 120.975 120.308 0.667 RESID 143 (R): HA 3.938 3.938 3.926 0.012 RESID 143 (R): C 178.690 178.690 178.253 0.437 RESID 143 (R): CA 59.748 59.748 59.817 -0.069 RESID 143 (R): CB 30.145 30.145 29.622 0.523 RESID 143 (R): H 8.149 8.149 8.120 0.029 RESID 144 (E): N 116.997 116.997 118.753 -1.756 RESID 144 (E): HA 4.109 4.109 4.221 -0.112 RESID 144 (E): C 178.442 178.442 177.726 0.716 RESID 144 (E): CA 59.863 59.863 58.578 1.285 RESID 144 (E): CB 29.582 29.582 29.546 0.037 RESID 144 (E): H 8.622 8.622 7.861 0.761 RESID 145 (V): N 111.213 111.213 116.064 -4.851 RESID 145 (V): HA 4.411 4.411 4.010 0.401 RESID 145 (V): C 176.965 176.965 177.111 -0.146 RESID 145 (V): CA 62.594 62.594 63.612 -1.018 RESID 145 (V): CB 32.082 32.082 32.282 -0.200 RESID 145 (V): H 7.227 7.227 7.520 -0.293 RESID 146 (Y): N 123.512 123.512 122.541 0.971 RESID 146 (Y): HA 3.880 3.880 4.101 -0.221 RESID 146 (Y): C 176.377 176.377 176.567 -0.190 RESID 146 (Y): CA 62.537 62.537 62.764 -0.227 RESID 146 (Y): CB 38.339 38.339 38.818 -0.479 RESID 146 (Y): H 8.492 8.492 8.907 -0.415 RESID 147 (R): N 116.680 116.680 116.721 -0.041 RESID 147 (R): HA 3.814 3.814 3.999 -0.185 RESID 147 (R): C 178.858 178.858 177.563 1.295 RESID 147 (R): CA 59.696 59.696 58.799 0.897 RESID 147 (R): CB 29.665 29.665 29.416 0.249 RESID 147 (R): H 8.053 8.053 7.857 0.196 RESID 148 (S): N 115.306 115.306 113.583 1.723 RESID 148 (S): HA 3.998 3.998 4.275 -0.277 RESID 148 (S): C 175.786 175.786 175.531 0.255 RESID 148 (S): CA 62.006 62.006 59.310 2.696 RESID 148 (S): H 7.139 7.139 7.416 -0.277 RESID 149 (Y): N 123.207 123.207 122.865 0.342 RESID 149 (Y): C 175.831 175.831 177.963 -2.132 RESID 149 (Y): CA 60.600 60.600 61.476 -0.876 RESID 149 (Y): CB 38.781 38.781 38.498 0.283 RESID 149 (Y): H 7.253 7.253 7.877 -0.624 RESID 150 (R): N 118.708 118.708 117.189 1.519 RESID 150 (R): HA 3.346 3.346 3.931 -0.585 RESID 150 (R): C 177.644 177.644 177.972 -0.328 RESID 150 (R): CA 57.323 57.323 57.621 -0.298 RESID 150 (R): CB 28.854 28.854 29.091 -0.237 RESID 150 (R): H 8.441 8.441 7.798 0.643 RESID 151 (Q): N 116.551 116.551 117.069 -0.518 RESID 151 (Q): HA 3.957 3.957 4.178 -0.221 RESID 151 (Q): C 177.987 177.987 177.333 0.654 RESID 151 (Q): CA 58.341 58.341 57.717 0.624 RESID 151 (Q): CB 28.464 28.464 28.337 0.128 RESID 151 (Q): H 7.332 7.332 7.607 -0.275 RESID 152 (L): N 118.877 118.877 112.631 6.246 RESID 152 (L): HA 4.179 4.179 4.616 -0.437 RESID 152 (L): C 179.070 179.070 176.820 2.250 RESID 152 (L): CA 57.082 57.082 54.913 2.168 RESID 152 (L): CB 41.688 41.688 42.451 -0.763 RESID 152 (L): H 7.106 7.106 7.230 -0.124 RESID 153 (V): N 119.076 119.076 112.036 7.040 RESID 153 (V): HA 2.860 2.860 4.120 -1.260 RESID 153 (V): C 177.421 177.421 176.746 0.675 RESID 153 (V): CA 64.583 64.583 62.663 1.919 RESID 153 (V): CB 31.518 31.518 33.328 -1.810 RESID 153 (V): H 7.427 7.427 7.091 0.336 RESID 154 (D): N 119.888 119.888 120.445 -0.557 RESID 154 (D): C 177.422 177.422 175.724 1.698 RESID 154 (D): CA 56.071 56.071 55.932 0.139 RESID 154 (D): CB 40.349 40.349 40.758 -0.409 RESID 154 (D): H 7.930 7.930 7.836 0.094 RESID 155 (H): N 117.821 117.821 117.031 0.790 RESID 155 (H): CA 57.756 57.756 55.170 2.586 RESID 155 (H): CB 30.180 30.180 32.096 -1.916 RESID 155 (H): H 7.680 7.680 7.797 -0.117 RESID 156 (H): N 119.180 119.180 122.379 -3.199 RESID 156 (H): CA 57.931 57.931 55.795 2.136 RESID 156 (H): CB 30.300 30.300 30.765 -0.465 RESID 156 (H): H 7.868 7.868 8.146 -0.278 N HA C CA CB H RESID 49 (D): 0.653 ----- ----- 0.871 -1.094 0.189 RESID 51 (L): ----- 0.054 0.278 0.690 0.078 ----- RESID 52 (N): -4.038 0.241 0.007 -0.905 0.264 -0.436 RESID 53 (S): 0.713 ----- ----- 0.045 0.921 -0.388 RESID 54 (F): 1.319 ----- 0.519 0.940 -0.211 -0.033 RESID 55 (T): -1.047 -0.043 0.044 0.593 0.004 -0.106 RESID 56 (A): 0.415 0.246 1.102 0.806 0.156 0.286 RESID 57 (G): -4.516 ----- ----- 0.508 ----- -0.336 RESID 59 (P): ----- 0.011 0.092 1.478 -0.331 ----- RESID 60 (G): 1.173 ----- 0.371 0.667 ----- -0.315 RESID 61 (F): 0.668 ----- 0.603 1.675 -2.454 0.652 RESID 62 (V): 3.487 -0.244 0.034 0.367 0.456 -1.260 RESID 63 (L): 1.914 -1.557 -1.043 0.356 1.691 -1.485 RESID 64 (D): -0.323 ----- 2.108 -0.895 -1.369 0.163 RESID 65 (T): ----- ----- -0.805 ----- -0.926 ----- RESID 66 (Q): 2.052 -0.265 2.768 1.703 -0.322 0.248 RESID 67 (A): 0.959 -0.353 -2.207 1.062 -1.184 0.447 RESID 68 (S): -1.363 -0.076 -0.816 2.197 -2.611 -0.107 RESID 69 (V): 8.053 -0.014 -0.461 1.311 -0.056 0.478 RESID 70 (S): 3.141 0.009 -1.204 2.278 ----- -0.164 RESID 71 (N): 0.555 0.144 -0.441 -0.419 0.641 -0.333 RESID 72 (G): -1.456 ----- 1.244 0.018 ----- -0.016 RESID 73 (A): 1.969 -0.409 -0.348 0.923 -0.055 0.300 RESID 74 (T): -2.461 0.121 0.176 -0.103 -0.083 0.229 RESID 75 (F): -2.460 -0.296 -0.699 2.106 1.125 0.028 RESID 76 (L): 2.914 -0.111 -0.610 -0.046 0.158 0.559 RESID 77 (E): -4.244 -0.114 -0.169 0.807 0.103 -0.462 RESID 78 (S): -0.257 0.376 -0.676 -0.435 0.506 0.341 RESID 79 (P): ----- ----- ----- -0.432 0.041 ----- RESID 80 (T): 2.861 0.022 -0.256 1.041 -0.702 0.381 RESID 81 (V): -0.295 0.549 -0.404 -3.196 1.706 0.140 RESID 82 (R): -1.448 -0.077 0.862 0.850 1.177 0.085 RESID 83 (R): -0.751 0.509 0.723 -1.035 -1.058 -0.410 RESID 84 (G): 4.867 ----- 1.716 1.606 ----- 0.808 RESID 85 (W): 1.098 -0.004 1.021 0.164 0.071 2.215 RESID 86 (D): -2.298 -0.045 1.129 -0.052 0.361 -1.078 RESID 87 (C): 2.930 0.031 -1.490 -3.598 11.156 0.076 RESID 88 (V): -1.607 -0.625 -0.341 1.134 -0.713 -0.291 RESID 89 (R): -0.666 -0.213 0.924 0.823 0.237 0.108 RESID 90 (A): -1.358 -0.078 -1.966 0.016 -0.506 -0.139 RESID 91 (C): 3.505 0.121 0.703 -4.406 12.302 0.395 RESID 92 (C): -0.786 -0.104 -0.910 -1.965 15.500 0.665 RESID 93 (T): -3.780 0.089 -1.844 -2.324 -0.555 -0.173 RESID 94 (T): -0.210 -0.119 -1.603 -0.339 1.051 -0.477 RESID 95 (Q): 1.372 -0.088 0.118 -0.808 -0.451 0.030 RESID 96 (N): 0.847 -0.630 -1.792 2.558 -2.073 0.628 RESID 97 (C): -4.937 -0.373 0.875 -1.726 16.145 -0.192 RESID 98 (N): 0.077 0.095 -2.406 -0.708 -1.942 0.342 RESID 99 (L): -0.965 ----- -1.109 2.672 -0.530 -0.129 RESID 100 (A): -2.291 ----- -0.552 -0.769 0.413 -0.086 RESID 101 (L): 0.670 -0.211 -1.022 -0.686 0.423 0.634 RESID 102 (V): -0.709 0.248 -0.420 -0.198 -1.259 -0.123 RESID 103 (E): 0.408 -0.350 1.001 -0.261 0.635 -0.537 RESID 104 (L): 1.517 -0.245 -0.852 2.962 -0.414 -0.171 RESID 105 (Q): 6.555 ----- -1.793 -3.154 3.237 -0.183 RESID 106 (P): ----- -0.080 0.882 -0.008 -0.338 ----- RESID 107 (D): 0.483 -0.148 1.062 0.039 -1.519 0.144 RESID 108 (R): -2.007 -0.228 -0.675 -0.026 -0.096 -0.382 RESID 109 (G): -0.666 ----- -1.256 -2.013 ----- -0.587 RESID 110 (E): -2.388 -0.395 -0.522 1.082 -1.149 0.587 RESID 111 (D): 0.639 0.097 -0.422 -1.348 1.266 0.351 RESID 112 (A): 3.552 ----- 2.059 2.829 -1.333 -0.047 RESID 113 (I): -0.876 0.028 -0.695 0.317 0.025 -0.607 RESID 114 (A): -3.498 ----- 0.231 -1.663 1.077 0.099 RESID 115 (A): 0.002 -0.064 -0.025 1.496 1.617 -0.027 RESID 116 (C): 0.072 0.074 3.986 -2.147 11.748 0.426 RESID 117 (F): 0.130 0.034 -1.012 0.224 0.474 0.559 RESID 118 (L): -1.891 -0.311 -1.377 -0.259 -1.077 -0.637 RESID 119 (I): 2.522 -0.033 -1.762 -0.727 -0.675 -0.081 RESID 120 (N): -3.141 0.631 0.165 -4.236 0.892 -0.409 RESID 121 (C): 4.753 0.345 -0.253 -3.931 16.021 2.150 RESID 122 (L): 3.901 -0.131 1.230 0.689 -1.716 0.182 RESID 123 (Y): 0.612 -0.698 -1.265 -0.259 -0.407 0.038 RESID 124 (E): 1.582 -0.188 -0.606 0.155 -0.365 0.358 RESID 125 (Q): -1.831 -0.212 -0.376 0.686 -0.359 -0.177 RESID 126 (N): 0.941 ----- -1.063 -0.836 1.123 0.139 RESID 127 (F): 1.967 0.298 0.571 1.233 1.160 0.161 RESID 128 (V): 0.474 ----- 0.403 -0.671 2.664 0.695 RESID 129 (C): -3.512 -0.287 -3.344 -3.890 18.993 -1.660 RESID 130 (K): -5.492 0.387 2.409 -0.182 1.192 -0.161 RESID 131 (F): -1.316 -0.876 -1.241 1.669 0.811 0.543 RESID 132 (A): 1.485 -0.365 0.040 1.931 -0.373 0.128 RESID 133 (P): ----- -0.498 -2.539 0.418 -0.862 ----- RESID 134 (R): 4.000 -0.398 0.954 1.500 -1.692 0.055 RESID 135 (E): 3.827 -0.069 0.522 0.498 0.337 -0.250 RESID 136 (G): 2.706 ----- 0.375 1.011 ----- 0.709 RESID 137 (F): ----- 0.016 0.740 -0.089 1.799 ----- RESID 138 (I): 2.752 -0.160 0.552 1.068 1.346 0.096 RESID 139 (N): 0.505 0.513 -0.315 -1.383 1.347 0.524 RESID 140 (Y): 4.890 0.379 -0.316 -1.002 1.716 0.645 RESID 141 (L): 1.705 ----- -2.044 2.283 -1.127 0.052 RESID 142 (T): 0.286 -0.388 -0.488 0.749 -0.735 -0.327 RESID 143 (R): 0.667 0.012 0.437 -0.069 0.523 0.029 RESID 144 (E): -1.756 -0.112 0.716 1.285 0.037 0.761 RESID 145 (V): -4.851 0.401 -0.146 -1.018 -0.200 -0.293 RESID 146 (Y): 0.971 -0.221 -0.190 -0.227 -0.479 -0.415 RESID 147 (R): -0.041 -0.185 1.295 0.897 0.249 0.196 RESID 148 (S): 1.723 -0.277 0.255 2.696 ----- -0.277 RESID 149 (Y): 0.342 ----- -2.132 -0.876 0.283 -0.624 RESID 150 (R): 1.519 -0.585 -0.328 -0.298 -0.237 0.643 RESID 151 (Q): -0.518 -0.221 0.654 0.624 0.128 -0.275 RESID 152 (L): 6.246 -0.437 2.250 2.168 -0.763 -0.124 RESID 153 (V): 7.040 -1.260 0.675 1.919 -1.810 0.336 RESID 154 (D): -0.557 ----- 1.698 0.139 -0.409 0.094 RESID 155 (H): 0.790 ----- ----- 2.586 -1.916 -0.117 RESID 156 (H): -3.199 ----- ----- 2.136 -0.465 -0.278 DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 99 Average Difference: -0.384 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 91 Average Difference: 0.077 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 100 Average Difference: 0.101 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 106 Average Difference: -0.138 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 4.069 ppm Count: 99 Average Difference: -0.973 +/- 3.971 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 99 Average Difference: -0.040 +/- 0.552 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.526 0.378 RESID 48 (A): CB 19.222 19.222 19.043 0.179 RESID 49 (D): N 119.661 119.661 118.883 0.778 RESID 49 (D): CA 54.277 54.277 54.735 -0.458 RESID 49 (D): CB 41.062 41.062 41.593 -0.531 RESID 49 (D): H 8.462 8.462 7.978 0.484 RESID 51 (L): HA 4.052 4.052 4.151 -0.099 RESID 51 (L): C 178.514 178.514 177.287 1.227 RESID 51 (L): CA 58.049 58.049 57.021 1.028 RESID 51 (L): CB 41.193 41.193 42.006 -0.813 RESID 52 (N): N 113.819 113.819 115.239 -1.420 RESID 52 (N): HA 4.835 4.835 4.749 0.086 RESID 52 (N): C 175.964 175.964 175.578 0.386 RESID 52 (N): CA 54.096 54.096 53.868 0.228 RESID 52 (N): CB 38.883 38.883 38.334 0.548 RESID 52 (N): H 7.853 7.853 7.867 -0.014 RESID 53 (S): N 114.357 114.357 114.365 -0.008 RESID 53 (S): CA 59.908 59.908 58.742 1.166 RESID 53 (S): CB 64.395 64.395 64.299 0.096 RESID 53 (S): H 8.023 8.023 8.007 0.016 RESID 54 (F): N 121.037 121.037 120.910 0.127 RESID 54 (F): C 175.522 175.522 175.412 0.110 RESID 54 (F): CA 58.064 58.064 57.375 0.689 RESID 54 (F): CB 43.053 43.053 43.003 0.050 RESID 54 (F): H 7.731 7.731 7.561 0.170 RESID 55 (T): N 116.535 116.535 117.386 -0.851 RESID 55 (T): HA 4.654 4.654 4.703 -0.049 RESID 55 (T): C 173.301 173.301 172.998 0.303 RESID 55 (T): CA 61.420 61.420 60.840 0.580 RESID 55 (T): CB 71.388 71.388 71.432 -0.044 RESID 55 (T): H 8.929 8.929 8.982 -0.053 RESID 56 (A): N 129.359 129.359 128.356 1.003 RESID 56 (A): HA 4.315 4.315 4.106 0.209 RESID 56 (A): C 178.305 178.305 177.964 0.341 RESID 56 (A): CA 52.871 52.871 51.775 1.096 RESID 56 (A): CB 19.324 19.324 19.157 0.167 RESID 56 (A): H 8.907 8.907 8.720 0.187 RESID 57 (G): N 106.331 106.331 109.459 -3.128 RESID 57 (G): CA 44.611 44.611 44.715 -0.104 RESID 57 (G): H 7.978 7.978 8.501 -0.523 RESID 59 (P): HA 4.324 4.324 4.337 -0.013 RESID 59 (P): C 177.466 177.466 177.854 -0.388 RESID 59 (P): CA 64.484 64.484 63.229 1.255 RESID 59 (P): CB 31.735 31.735 32.094 -0.359 RESID 60 (G): N 109.688 109.688 109.159 0.529 RESID 60 (G): C 173.555 173.555 173.191 0.364 RESID 60 (G): CA 45.541 45.541 44.875 0.666 RESID 60 (G): H 8.402 8.402 8.779 -0.377 RESID 61 (F): N 122.491 122.491 122.248 0.243 RESID 61 (F): C 175.146 175.146 175.050 0.096 RESID 61 (F): CA 58.282 58.282 57.072 1.210 RESID 61 (F): CB 38.699 38.699 41.116 -2.417 RESID 61 (F): H 7.957 7.957 7.469 0.488 RESID 62 (V): N 121.128 121.128 118.549 2.579 RESID 62 (V): HA 5.085 5.085 5.465 -0.380 RESID 62 (V): C 174.937 174.937 174.791 0.146 RESID 62 (V): CA 59.708 59.708 59.483 0.225 RESID 62 (V): CB 36.432 36.432 36.072 0.360 RESID 62 (V): H 7.994 7.994 9.238 -1.244 RESID 63 (L): N 124.386 124.386 122.653 1.733 RESID 63 (L): HA 3.316 3.316 4.969 -1.653 RESID 63 (L): C 175.278 175.278 176.317 -1.039 RESID 63 (L): CA 56.288 56.288 55.681 0.607 RESID 63 (L): CB 44.118 44.118 42.338 1.780 RESID 63 (L): H 7.572 7.572 9.054 -1.482 RESID 64 (D): N 126.746 126.746 127.388 -0.642 RESID 64 (D): C 177.801 177.801 175.983 1.818 RESID 64 (D): CA 51.721 51.721 52.708 -0.987 RESID 64 (D): CB 40.398 40.398 41.613 -1.215 RESID 64 (D): H 8.552 8.552 8.418 0.134 RESID 65 (T): C 175.002 175.002 175.809 -0.807 RESID 65 (T): CB 67.919 67.919 68.974 -1.055 RESID 66 (Q): N 120.804 120.804 119.129 1.675 RESID 66 (Q): HA 3.877 3.877 4.167 -0.290 RESID 66 (Q): C 178.901 178.901 176.621 2.280 RESID 66 (Q): CA 59.416 59.416 58.009 1.407 RESID 66 (Q): CB 27.924 27.924 27.893 0.031 RESID 66 (Q): H 8.447 8.447 8.301 0.146 RESID 67 (A): N 121.267 121.267 121.714 -0.447 RESID 67 (A): HA 3.957 3.957 4.284 -0.327 RESID 67 (A): C 176.777 176.777 178.708 -1.931 RESID 67 (A): CA 54.324 54.324 53.697 0.627 RESID 67 (A): CB 18.620 18.620 18.881 -0.261 RESID 67 (A): H 7.791 7.791 7.541 0.250 RESID 68 (S): N 113.339 113.339 113.661 -0.322 RESID 68 (S): HA 4.061 4.061 4.248 -0.187 RESID 68 (S): C 175.875 175.875 176.547 -0.672 RESID 68 (S): CA 62.970 62.970 60.457 2.513 RESID 68 (S): CB 61.330 61.330 63.831 -2.501 RESID 68 (S): H 7.785 7.785 7.651 0.134 RESID 69 (V): N 125.140 125.140 116.470 8.670 RESID 69 (V): HA 4.076 4.076 4.140 -0.064 RESID 69 (V): C 176.384 176.384 176.758 -0.374 RESID 69 (V): CA 65.731 65.731 64.730 1.001 RESID 69 (V): CB 31.489 31.489 31.613 -0.124 RESID 69 (V): H 8.572 8.572 8.023 0.549 RESID 70 (S): N 116.704 116.704 113.336 3.368 RESID 70 (S): HA 4.229 4.229 4.224 0.005 RESID 70 (S): C 174.101 174.101 175.221 -1.120 RESID 70 (S): CA 61.627 61.627 59.230 2.397 RESID 70 (S): H 7.951 7.951 7.990 -0.039 RESID 71 (N): N 117.576 117.576 117.018 0.558 RESID 71 (N): HA 4.802 4.802 4.665 0.137 RESID 71 (N): C 174.332 174.332 174.812 -0.480 RESID 71 (N): CA 52.439 52.439 52.859 -0.420 RESID 71 (N): CB 40.467 40.467 39.809 0.658 RESID 71 (N): H 7.131 7.131 7.535 -0.404 RESID 72 (G): N 103.925 103.925 105.461 -1.536 RESID 72 (G): C 174.710 174.710 173.479 1.231 RESID 72 (G): CA 44.549 44.549 44.445 0.104 RESID 72 (G): H 7.338 7.338 7.392 -0.054 RESID 73 (A): N 124.942 124.942 123.163 1.779 RESID 73 (A): HA 4.172 4.172 4.558 -0.386 RESID 73 (A): C 175.896 175.896 176.319 -0.423 RESID 73 (A): CA 52.673 52.673 51.843 0.830 RESID 73 (A): CB 20.056 20.056 20.142 -0.086 RESID 73 (A): H 8.032 8.032 7.782 0.250 RESID 74 (T): N 113.423 113.423 116.059 -2.636 RESID 74 (T): HA 4.678 4.678 4.562 0.116 RESID 74 (T): C 173.339 173.339 173.243 0.096 RESID 74 (T): CA 61.545 61.545 60.639 0.906 RESID 74 (T): CB 71.319 71.319 71.707 -0.388 RESID 74 (T): H 8.530 8.530 8.237 0.293 RESID 75 (F): N 128.180 128.180 129.371 -1.191 RESID 75 (F): HA 4.604 4.604 4.876 -0.272 RESID 75 (F): C 174.623 174.623 174.914 -0.291 RESID 75 (F): CA 57.616 57.616 58.153 -0.537 RESID 75 (F): CB 38.675 38.675 39.101 -0.426 RESID 75 (F): H 9.146 9.146 9.105 0.041 RESID 76 (L): N 127.849 127.849 125.651 2.198 RESID 76 (L): HA 4.351 4.351 4.508 -0.157 RESID 76 (L): C 176.339 176.339 176.272 0.067 RESID 76 (L): CA 55.983 55.983 55.204 0.779 RESID 76 (L): CB 42.330 42.330 42.462 -0.132 RESID 76 (L): H 8.635 8.635 8.011 0.624 RESID 77 (E): N 115.131 115.131 119.683 -4.552 RESID 77 (E): HA 4.408 4.408 4.419 -0.011 RESID 77 (E): C 174.734 174.734 174.469 0.265 RESID 77 (E): CA 56.353 56.353 55.197 1.155 RESID 77 (E): CB 33.207 33.207 32.891 0.316 RESID 77 (E): H 7.252 7.252 7.379 -0.127 RESID 78 (S): N 118.016 118.016 117.932 0.084 RESID 78 (S): HA 5.561 5.561 5.312 0.249 RESID 78 (S): C 171.968 171.968 172.732 -0.764 RESID 78 (S): CA 54.061 54.061 55.238 -1.177 RESID 78 (S): CB 64.074 64.074 63.601 0.473 RESID 78 (S): H 9.033 9.033 8.510 0.523 RESID 79 (P): CA 62.600 62.600 62.640 -0.040 RESID 79 (P): CB 32.410 32.410 33.556 -1.146 RESID 80 (T): N 118.079 118.079 114.537 3.542 RESID 80 (T): HA 4.342 4.342 4.305 0.037 RESID 80 (T): C 174.494 174.494 174.712 -0.218 RESID 80 (T): CA 61.453 61.453 60.128 1.325 RESID 80 (T): CB 67.797 67.797 68.775 -0.978 RESID 80 (T): H 8.670 8.670 8.186 0.484 RESID 81 (V): N 117.395 117.395 118.739 -1.344 RESID 81 (V): HA 4.607 4.607 4.053 0.554 RESID 81 (V): C 175.518 175.518 176.178 -0.660 RESID 81 (V): CA 59.114 59.114 61.996 -2.882 RESID 81 (V): CB 34.595 34.595 32.176 2.419 RESID 81 (V): H 7.448 7.448 7.479 -0.031 RESID 82 (R): N 117.852 117.852 119.456 -1.604 RESID 82 (R): HA 4.521 4.521 4.596 -0.075 RESID 82 (R): C 176.992 176.992 176.311 0.681 RESID 82 (R): CA 56.385 56.385 55.653 0.732 RESID 82 (R): CB 31.602 31.602 30.398 1.204 RESID 82 (R): H 8.710 8.710 8.644 0.066 RESID 83 (R): N 117.035 117.035 117.641 -0.606 RESID 83 (R): HA 5.322 5.322 4.597 0.725 RESID 83 (R): C 177.379 177.379 176.672 0.707 RESID 83 (R): CA 53.684 53.684 54.651 -0.967 RESID 83 (R): CB 33.041 33.041 33.938 -0.897 RESID 83 (R): H 7.292 7.292 7.673 -0.381 RESID 84 (G): N 114.911 114.911 109.989 4.922 RESID 84 (G): C 176.940 176.940 175.107 1.833 RESID 84 (G): CA 48.672 48.672 47.077 1.595 RESID 84 (G): H 9.255 9.255 9.053 0.202 RESID 85 (W): N 121.810 121.810 120.142 1.668 RESID 85 (W): HA 4.167 4.167 4.069 0.098 RESID 85 (W): C 178.272 178.272 177.295 0.977 RESID 85 (W): CA 60.045 60.045 59.014 1.031 RESID 85 (W): CB 29.217 29.217 29.090 0.127 RESID 85 (W): H 9.963 9.963 7.993 1.970 RESID 86 (D): N 116.400 116.400 119.750 -3.350 RESID 86 (D): HA 4.393 4.393 4.489 -0.096 RESID 86 (D): C 178.803 178.803 177.957 0.846 RESID 86 (D): CA 57.054 57.054 56.680 0.374 RESID 86 (D): CB 40.733 40.733 40.325 0.408 RESID 86 (D): H 6.934 6.934 7.615 -0.681 RESID 87 (C): N 122.454 122.454 119.415 3.039 RESID 87 (C): HA 4.250 4.250 4.247 0.003 RESID 87 (C): C 174.956 174.956 176.639 -1.683 RESID 87 (C): CA 57.147 57.147 60.834 -3.687 RESID 87 (C): CB 37.485 37.485 26.343 11.142 RESID 87 (C): H 7.603 7.603 7.537 0.066 RESID 88 (V): N 119.192 119.192 121.099 -1.907 RESID 88 (V): HA 2.458 2.458 3.393 -0.935 RESID 88 (V): C 177.413 177.413 176.772 0.641 RESID 88 (V): CA 66.976 66.976 65.485 1.491 RESID 88 (V): CB 30.242 30.242 31.064 -0.821 RESID 88 (V): H 7.192 7.192 7.287 -0.095 RESID 89 (R): N 118.185 118.185 118.524 -0.339 RESID 89 (R): HA 3.680 3.680 3.833 -0.153 RESID 89 (R): C 178.677 178.677 177.823 0.854 RESID 89 (R): CA 59.955 59.955 59.020 0.935 RESID 89 (R): CB 29.791 29.791 29.204 0.587 RESID 89 (R): H 7.971 7.971 7.432 0.539 RESID 90 (A): N 120.815 120.815 121.308 -0.493 RESID 90 (A): HA 4.075 4.075 4.177 -0.102 RESID 90 (A): C 177.416 177.416 178.562 -1.146 RESID 90 (A): CA 54.254 54.254 53.901 0.353 RESID 90 (A): CB 17.436 17.436 17.918 -0.481 RESID 90 (A): H 7.453 7.453 7.832 -0.379 RESID 91 (C): N 120.380 120.380 116.149 4.231 RESID 91 (C): HA 4.371 4.371 4.238 0.133 RESID 91 (C): C 176.654 176.654 175.780 0.874 RESID 91 (C): CA 57.695 57.695 61.410 -3.715 RESID 91 (C): CB 37.704 37.704 25.099 12.605 RESID 91 (C): H 7.944 7.944 7.502 0.442 RESID 92 (C): N 116.270 116.270 117.778 -1.508 RESID 92 (C): HA 4.404 4.404 4.496 -0.092 RESID 92 (C): C 175.628 175.628 176.359 -0.731 RESID 92 (C): CA 58.706 58.706 60.634 -1.928 RESID 92 (C): CB 42.149 42.149 27.162 14.987 RESID 92 (C): H 8.315 8.315 7.734 0.582 RESID 93 (T): N 107.283 107.283 111.967 -4.684 RESID 93 (T): HA 4.481 4.481 4.316 0.165 RESID 93 (T): C 173.606 173.606 175.386 -1.780 RESID 93 (T): CA 61.402 61.402 63.997 -2.595 RESID 93 (T): CB 69.046 69.046 69.192 -0.146 RESID 93 (T): H 7.445 7.445 7.586 -0.141 RESID 94 (T): N 121.432 121.432 121.669 -0.237 RESID 94 (T): HA 4.398 4.398 4.426 -0.028 RESID 94 (T): C 173.493 173.493 174.871 -1.378 RESID 94 (T): CA 62.726 62.726 63.169 -0.443 RESID 94 (T): CB 69.704 69.704 68.637 1.067 RESID 94 (T): H 7.553 7.553 8.028 -0.475 RESID 95 (Q): N 129.410 129.410 127.015 2.395 RESID 95 (Q): HA 3.944 3.944 3.996 -0.052 RESID 95 (Q): C 176.293 176.293 175.458 0.835 RESID 95 (Q): CA 58.040 58.040 58.710 -0.670 RESID 95 (Q): CB 28.256 28.256 28.674 -0.418 RESID 95 (Q): H 8.812 8.812 8.585 0.227 RESID 96 (N): N 115.015 115.015 115.107 -0.092 RESID 96 (N): HA 4.199 4.199 4.849 -0.650 RESID 96 (N): C 172.260 172.260 174.212 -1.952 RESID 96 (N): CA 55.567 55.567 52.733 2.834 RESID 96 (N): CB 36.837 36.837 38.262 -1.425 RESID 96 (N): H 8.791 8.791 8.122 0.669 RESID 97 (C): N 115.830 115.830 120.533 -4.703 RESID 97 (C): HA 4.101 4.101 4.427 -0.326 RESID 97 (C): C 175.025 175.025 173.532 1.493 RESID 97 (C): CA 58.148 58.148 60.009 -1.861 RESID 97 (C): CB 43.234 43.234 27.128 16.106 RESID 97 (C): H 7.651 7.651 7.807 -0.156 RESID 98 (N): N 125.148 125.148 124.675 0.473 RESID 98 (N): HA 5.133 5.133 5.102 0.031 RESID 98 (N): C 171.892 171.892 174.282 -2.390 RESID 98 (N): CA 53.194 53.194 53.321 -0.127 RESID 98 (N): CB 39.948 39.948 41.243 -1.295 RESID 98 (N): H 8.736 8.736 8.413 0.323 RESID 99 (L): N 120.898 120.898 121.313 -0.415 RESID 99 (L): C 173.084 173.084 174.110 -1.026 RESID 99 (L): CA 56.120 56.120 53.927 2.193 RESID 99 (L): CB 44.328 44.328 45.211 -0.883 RESID 99 (L): H 8.200 8.200 8.150 0.050 RESID 100 (A): N 128.085 128.085 130.373 -2.288 RESID 100 (A): C 174.938 174.938 175.395 -0.457 RESID 100 (A): CA 49.747 49.747 50.614 -0.867 RESID 100 (A): CB 20.714 20.714 20.191 0.523 RESID 100 (A): H 9.156 9.156 9.255 -0.099 RESID 101 (L): N 128.723 128.723 127.684 1.039 RESID 101 (L): HA 5.142 5.142 5.381 -0.239 RESID 101 (L): C 174.379 174.379 175.354 -0.975 RESID 101 (L): CA 53.853 53.853 54.700 -0.847 RESID 101 (L): CB 45.307 45.307 44.852 0.455 RESID 101 (L): H 9.578 9.578 8.622 0.956 RESID 102 (V): N 119.417 119.417 120.404 -0.987 RESID 102 (V): HA 5.528 5.528 5.283 0.245 RESID 102 (V): C 173.660 173.660 174.095 -0.435 RESID 102 (V): CA 58.620 58.620 59.014 -0.395 RESID 102 (V): CB 34.273 34.273 36.101 -1.828 RESID 102 (V): H 9.297 9.297 9.394 -0.097 RESID 103 (E): N 124.427 124.427 123.827 0.600 RESID 103 (E): HA 3.865 3.865 4.372 -0.507 RESID 103 (E): C 176.319 176.319 175.357 0.962 RESID 103 (E): CA 54.101 54.101 54.370 -0.269 RESID 103 (E): CB 32.201 32.201 31.869 0.332 RESID 103 (E): H 7.749 7.749 8.305 -0.556 RESID 104 (L): N 127.294 127.294 125.763 1.531 RESID 104 (L): HA 4.320 4.320 4.463 -0.143 RESID 104 (L): C 176.593 176.593 177.685 -1.092 RESID 104 (L): CA 56.084 56.084 53.257 2.827 RESID 104 (L): CB 42.391 42.391 42.719 -0.328 RESID 104 (L): H 8.323 8.323 8.127 0.196 RESID 105 (Q): N 121.361 121.361 115.875 5.486 RESID 105 (Q): C 172.868 172.868 174.669 -1.801 RESID 105 (Q): CA 53.406 53.406 56.622 -3.216 RESID 105 (Q): CB 29.729 29.729 26.947 2.782 RESID 105 (Q): H 8.095 8.095 8.268 -0.173 RESID 106 (P): HA 4.409 4.409 4.455 -0.046 RESID 106 (P): C 177.770 177.770 176.792 0.978 RESID 106 (P): CA 64.485 64.485 64.508 -0.023 RESID 106 (P): CB 31.768 31.768 32.125 -0.357 RESID 107 (D): N 116.484 116.484 116.520 -0.036 RESID 107 (D): HA 4.440 4.440 4.571 -0.131 RESID 107 (D): C 176.749 176.749 175.862 0.887 RESID 107 (D): CA 55.455 55.455 55.340 0.115 RESID 107 (D): CB 39.888 39.888 41.162 -1.274 RESID 107 (D): H 8.638 8.638 8.460 0.178 RESID 108 (R): N 117.895 117.895 120.674 -2.779 RESID 108 (R): HA 4.490 4.490 4.702 -0.212 RESID 108 (R): C 176.111 176.111 176.912 -0.801 RESID 108 (R): CA 55.265 55.265 55.317 -0.052 RESID 108 (R): CB 31.076 31.076 31.042 0.034 RESID 108 (R): H 7.905 7.905 8.347 -0.442 RESID 109 (G): N 108.307 108.307 109.655 -1.348 RESID 109 (G): C 173.949 173.949 175.506 -1.557 RESID 109 (G): CA 44.551 44.551 46.497 -1.946 RESID 109 (G): H 7.753 7.753 8.318 -0.565 RESID 110 (E): N 120.035 120.035 122.786 -2.751 RESID 110 (E): HA 4.091 4.091 4.616 -0.525 RESID 110 (E): C 177.045 177.045 177.384 -0.339 RESID 110 (E): CA 58.282 58.282 56.751 1.531 RESID 110 (E): CB 29.673 29.673 30.849 -1.176 RESID 110 (E): H 8.509 8.509 8.013 0.496 RESID 111 (D): N 121.160 121.160 119.993 1.167 RESID 111 (D): HA 4.570 4.570 4.492 0.078 RESID 111 (D): C 175.089 175.089 175.476 -0.387 RESID 111 (D): CA 54.591 54.591 55.913 -1.321 RESID 111 (D): CB 42.432 42.432 41.295 1.137 RESID 111 (D): H 8.916 8.916 8.060 0.856 RESID 112 (A): N 122.130 122.130 118.261 3.869 RESID 112 (A): C 178.120 178.120 175.397 2.723 RESID 112 (A): CA 53.259 53.259 50.294 2.965 RESID 112 (A): CB 19.770 19.770 21.884 -2.114 RESID 112 (A): H 7.361 7.361 7.292 0.070 RESID 113 (I): N 113.780 113.780 113.858 -0.078 RESID 113 (I): HA 4.886 4.886 4.816 0.070 RESID 113 (I): C 174.258 174.258 174.871 -0.613 RESID 113 (I): CA 59.512 59.512 59.229 0.283 RESID 113 (I): CB 41.848 41.848 41.760 0.088 RESID 113 (I): H 7.667 7.667 8.332 -0.665 RESID 114 (A): N 122.673 122.673 125.961 -3.288 RESID 114 (A): C 176.984 176.984 176.778 0.206 RESID 114 (A): CA 51.564 51.564 53.164 -1.600 RESID 114 (A): CB 20.582 20.582 19.541 1.041 RESID 114 (A): H 8.904 8.904 8.839 0.065 RESID 115 (A): N 116.486 116.486 116.741 -0.255 RESID 115 (A): HA 4.355 4.355 4.418 -0.063 RESID 115 (A): C 174.138 174.138 174.133 0.005 RESID 115 (A): CA 52.320 52.320 50.873 1.448 RESID 115 (A): CB 22.983 22.983 21.298 1.685 RESID 115 (A): H 7.182 7.182 7.229 -0.047 RESID 116 (C): N 120.099 120.099 120.020 0.079 RESID 116 (C): HA 5.331 5.331 5.233 0.098 RESID 116 (C): C 176.609 176.609 172.700 3.909 RESID 116 (C): CA 53.949 53.949 56.180 -2.231 RESID 116 (C): CB 40.384 40.384 28.517 11.867 RESID 116 (C): H 8.298 8.298 7.903 0.395 RESID 117 (F): N 126.406 126.406 126.618 -0.212 RESID 117 (F): HA 5.199 5.199 5.222 -0.023 RESID 117 (F): C 173.385 173.385 174.572 -1.187 RESID 117 (F): CA 56.254 56.254 56.076 0.178 RESID 117 (F): CB 41.681 41.681 40.916 0.765 RESID 117 (F): H 9.712 9.712 9.140 0.572 RESID 118 (L): N 122.119 122.119 124.005 -1.886 RESID 118 (L): HA 5.166 5.166 5.417 -0.251 RESID 118 (L): C 175.097 175.097 176.188 -1.091 RESID 118 (L): CA 53.904 53.904 54.065 -0.161 RESID 118 (L): CB 42.298 42.298 43.455 -1.157 RESID 118 (L): H 8.719 8.719 9.086 -0.367 RESID 119 (I): N 125.324 125.324 122.380 2.944 RESID 119 (I): HA 4.877 4.877 4.953 -0.076 RESID 119 (I): C 173.825 173.825 175.395 -1.570 RESID 119 (I): CA 59.107 59.107 59.967 -0.860 RESID 119 (I): CB 41.510 41.510 42.310 -0.801 RESID 119 (I): H 8.986 8.986 9.009 -0.023 RESID 120 (N): N 121.534 121.534 124.466 -2.932 RESID 120 (N): HA 5.390 5.390 4.753 0.637 RESID 120 (N): C 176.098 176.098 176.107 -0.009 RESID 120 (N): CA 51.457 51.457 55.165 -3.708 RESID 120 (N): CB 39.918 39.918 38.847 1.071 RESID 120 (N): H 8.694 8.694 9.101 -0.407 RESID 121 (C): N 122.779 122.779 115.967 6.812 RESID 121 (C): HA 4.483 4.483 4.125 0.358 RESID 121 (C): C 173.195 173.195 173.619 -0.424 RESID 121 (C): CA 55.764 55.764 59.865 -4.101 RESID 121 (C): CB 41.707 41.707 25.543 16.164 RESID 121 (C): H 10.668 10.668 8.615 2.053 RESID 122 (L): N 121.063 121.063 117.623 3.440 RESID 122 (L): HA 5.365 5.365 5.515 -0.150 RESID 122 (L): C 176.743 176.743 175.641 1.102 RESID 122 (L): CA 53.664 53.664 52.988 0.676 RESID 122 (L): CB 44.234 44.234 45.600 -1.366 RESID 122 (L): H 8.256 8.256 7.517 0.739 RESID 123 (Y): N 123.081 123.081 123.123 -0.042 RESID 123 (Y): HA 4.043 4.043 4.733 -0.690 RESID 123 (Y): C 173.633 173.633 174.916 -1.283 RESID 123 (Y): CA 57.888 57.888 58.086 -0.198 RESID 123 (Y): CB 41.081 41.081 41.668 -0.587 RESID 123 (Y): H 8.990 8.990 8.990 -0.000 RESID 124 (E): N 128.742 128.742 127.029 1.713 RESID 124 (E): HA 3.550 3.550 3.731 -0.181 RESID 124 (E): C 174.835 174.835 175.434 -0.599 RESID 124 (E): CA 57.632 57.632 57.470 0.162 RESID 124 (E): CB 26.895 26.895 27.282 -0.387 RESID 124 (E): H 9.135 9.135 8.743 0.392 RESID 125 (Q): N 108.066 108.066 109.006 -0.940 RESID 125 (Q): HA 3.721 3.721 3.850 -0.129 RESID 125 (Q): C 174.627 174.627 174.646 -0.019 RESID 125 (Q): CA 58.039 58.039 57.770 0.269 RESID 125 (Q): CB 27.328 27.328 27.682 -0.354 RESID 125 (Q): H 8.390 8.390 8.449 -0.059 RESID 126 (N): N 118.528 118.528 117.506 1.022 RESID 126 (N): C 173.713 173.713 174.664 -0.951 RESID 126 (N): CA 52.189 52.189 52.834 -0.645 RESID 126 (N): CB 40.801 40.801 39.678 1.123 RESID 126 (N): H 8.092 8.092 7.902 0.190 RESID 127 (F): N 124.680 124.680 122.526 2.154 RESID 127 (F): HA 5.037 5.037 4.736 0.301 RESID 127 (F): C 177.125 177.125 176.337 0.788 RESID 127 (F): CA 58.413 58.413 57.773 0.639 RESID 127 (F): CB 39.244 39.244 38.472 0.772 RESID 127 (F): H 9.026 9.026 8.845 0.181 RESID 128 (V): N 119.455 119.455 119.710 -0.255 RESID 128 (V): C 175.886 175.886 175.704 0.182 RESID 128 (V): CA 60.919 60.919 61.095 -0.176 RESID 128 (V): CB 33.194 33.194 30.938 2.256 RESID 128 (V): H 8.364 8.364 7.686 0.678 RESID 129 (C): N 116.130 116.130 120.866 -4.736 RESID 129 (C): HA 3.477 3.477 3.909 -0.432 RESID 129 (C): C 170.569 170.569 173.997 -3.428 RESID 129 (C): CA 56.150 56.150 59.907 -3.757 RESID 129 (C): CB 44.617 44.617 25.800 18.817 RESID 129 (C): H 5.390 5.390 7.161 -1.771 RESID 130 (K): N 120.071 120.071 125.232 -5.161 RESID 130 (K): HA 4.561 4.561 4.129 0.432 RESID 130 (K): C 176.853 176.853 174.401 2.452 RESID 130 (K): CA 53.887 53.887 53.929 -0.042 RESID 130 (K): CB 35.642 35.642 34.804 0.838 RESID 130 (K): H 8.066 8.066 8.265 -0.199 RESID 131 (F): N 118.415 118.415 119.441 -1.026 RESID 131 (F): HA 4.607 4.607 5.550 -0.943 RESID 131 (F): C 174.013 174.013 175.299 -1.286 RESID 131 (F): CA 57.711 57.711 56.005 1.706 RESID 131 (F): CB 44.080 44.080 43.342 0.738 RESID 131 (F): H 8.714 8.714 8.162 0.552 RESID 132 (A): N 124.209 124.209 122.612 1.597 RESID 132 (A): HA 4.617 4.617 5.002 -0.385 RESID 132 (A): C 174.352 174.352 174.282 0.070 RESID 132 (A): CA 51.441 51.441 49.583 1.858 RESID 132 (A): CB 20.464 20.464 20.819 -0.355 RESID 132 (A): H 9.295 9.295 9.148 0.147 RESID 133 (P): HA 4.883 4.883 5.222 -0.339 RESID 133 (P): C 173.923 173.923 176.501 -2.578 RESID 133 (P): CA 63.071 63.071 62.523 0.548 RESID 133 (P): CB 31.603 31.603 32.334 -0.731 RESID 134 (R): N 126.071 126.071 121.743 4.328 RESID 134 (R): HA 4.255 4.255 4.656 -0.401 RESID 134 (R): C 177.065 177.065 175.727 1.338 RESID 134 (R): CA 57.164 57.164 55.719 1.445 RESID 134 (R): CB 32.183 32.183 33.740 -1.557 RESID 134 (R): H 8.672 8.672 8.490 0.182 RESID 135 (E): N 125.683 125.683 120.801 4.882 RESID 135 (E): HA 4.353 4.353 4.506 -0.153 RESID 135 (E): C 178.081 178.081 176.747 1.334 RESID 135 (E): CA 57.651 57.651 57.048 0.603 RESID 135 (E): CB 29.996 29.996 30.247 -0.251 RESID 135 (E): H 8.603 8.603 8.886 -0.283 RESID 136 (G): N 110.031 110.031 107.692 2.339 RESID 136 (G): C 173.079 173.079 172.441 0.638 RESID 136 (G): CA 45.778 45.778 44.515 1.263 RESID 136 (G): H 9.036 9.036 8.324 0.712 RESID 137 (F): HA 5.675 5.675 5.590 0.085 RESID 137 (F): C 174.936 174.936 174.070 0.866 RESID 137 (F): CA 56.084 56.084 56.524 -0.440 RESID 137 (F): CB 44.696 44.696 42.969 1.727 RESID 138 (I): N 117.417 117.417 114.742 2.675 RESID 138 (I): HA 4.507 4.507 4.686 -0.179 RESID 138 (I): C 173.858 173.858 173.396 0.462 RESID 138 (I): CA 60.620 60.620 59.654 0.966 RESID 138 (I): CB 42.597 42.597 41.464 1.133 RESID 138 (I): H 8.777 8.777 8.590 0.187 RESID 139 (N): N 117.201 117.201 116.709 0.492 RESID 139 (N): HA 6.059 6.059 5.577 0.482 RESID 139 (N): C 173.721 173.721 174.115 -0.394 RESID 139 (N): CA 50.230 50.230 51.760 -1.530 RESID 139 (N): CB 43.861 43.861 42.415 1.446 RESID 139 (N): H 8.872 8.872 8.474 0.398 RESID 140 (Y): N 123.991 123.991 119.990 4.001 RESID 140 (Y): HA 5.178 5.178 4.821 0.357 RESID 140 (Y): C 174.791 174.791 175.186 -0.395 RESID 140 (Y): CA 57.072 57.072 58.447 -1.375 RESID 140 (Y): CB 41.670 41.670 39.737 1.933 RESID 140 (Y): H 9.526 9.526 8.821 0.705 RESID 141 (L): N 122.779 122.779 120.059 2.720 RESID 141 (L): C 175.404 175.404 177.499 -2.095 RESID 141 (L): CA 55.103 55.103 52.802 2.301 RESID 141 (L): CB 45.161 45.161 46.407 -1.246 RESID 141 (L): H 9.010 9.010 8.934 0.076 RESID 142 (T): N 113.189 113.189 111.281 1.908 RESID 142 (T): HA 4.061 4.061 3.981 0.080 RESID 142 (T): C 175.940 175.940 176.265 -0.325 RESID 142 (T): CA 61.389 61.389 61.118 0.271 RESID 142 (T): CB 69.779 69.779 70.178 -0.399 RESID 142 (T): H 7.737 7.737 8.116 -0.379 RESID 143 (R): N 120.975 120.975 119.854 1.121 RESID 143 (R): HA 3.938 3.938 3.891 0.047 RESID 143 (R): C 178.690 178.690 177.145 1.545 RESID 143 (R): CA 59.748 59.748 59.445 0.303 RESID 143 (R): CB 30.145 30.145 29.815 0.330 RESID 143 (R): H 8.149 8.149 8.101 0.048 RESID 144 (E): N 116.997 116.997 117.962 -0.965 RESID 144 (E): HA 4.109 4.109 4.296 -0.187 RESID 144 (E): C 178.442 178.442 177.902 0.540 RESID 144 (E): CA 59.863 59.863 58.459 1.404 RESID 144 (E): CB 29.582 29.582 29.634 -0.052 RESID 144 (E): H 8.622 8.622 7.701 0.921 RESID 145 (V): N 111.213 111.213 118.754 -7.541 RESID 145 (V): HA 4.411 4.411 4.032 0.379 RESID 145 (V): C 176.965 176.965 176.580 0.385 RESID 145 (V): CA 62.594 62.594 62.858 -0.264 RESID 145 (V): CB 32.082 32.082 32.998 -0.916 RESID 145 (V): H 7.227 7.227 7.552 -0.325 RESID 146 (Y): N 123.512 123.512 121.442 2.070 RESID 146 (Y): HA 3.880 3.880 4.022 -0.142 RESID 146 (Y): C 176.377 176.377 176.898 -0.521 RESID 146 (Y): CA 62.537 62.537 61.964 0.573 RESID 146 (Y): CB 38.339 38.339 38.565 -0.226 RESID 146 (Y): H 8.492 8.492 8.736 -0.244 RESID 147 (R): N 116.680 116.680 116.498 0.182 RESID 147 (R): HA 3.814 3.814 3.770 0.044 RESID 147 (R): C 178.858 178.858 178.001 0.857 RESID 147 (R): CA 59.696 59.696 59.899 -0.203 RESID 147 (R): CB 29.665 29.665 29.645 0.020 RESID 147 (R): H 8.053 8.053 8.611 -0.558 RESID 148 (S): N 115.306 115.306 114.087 1.219 RESID 148 (S): HA 3.998 3.998 4.314 -0.316 RESID 148 (S): C 175.786 175.786 175.806 -0.020 RESID 148 (S): CA 62.006 62.006 60.211 1.795 RESID 148 (S): H 7.139 7.139 7.515 -0.376 RESID 149 (Y): N 123.207 123.207 122.714 0.493 RESID 149 (Y): C 175.831 175.831 177.798 -1.967 RESID 149 (Y): CA 60.600 60.600 61.349 -0.750 RESID 149 (Y): CB 38.781 38.781 38.535 0.246 RESID 149 (Y): H 7.253 7.253 7.371 -0.118 RESID 150 (R): N 118.708 118.708 117.383 1.325 RESID 150 (R): HA 3.346 3.346 3.948 -0.602 RESID 150 (R): C 177.644 177.644 177.726 -0.082 RESID 150 (R): CA 57.323 57.323 57.116 0.207 RESID 150 (R): CB 28.854 28.854 29.355 -0.500 RESID 150 (R): H 8.441 8.441 7.770 0.671 RESID 151 (Q): N 116.551 116.551 118.561 -2.010 RESID 151 (Q): HA 3.957 3.957 4.102 -0.145 RESID 151 (Q): C 177.987 177.987 176.722 1.265 RESID 151 (Q): CA 58.341 58.341 58.310 0.031 RESID 151 (Q): CB 28.464 28.464 28.204 0.260 RESID 151 (Q): H 7.332 7.332 7.677 -0.345 RESID 152 (L): N 118.877 118.877 115.227 3.650 RESID 152 (L): HA 4.179 4.179 4.665 -0.486 RESID 152 (L): C 179.070 179.070 177.084 1.986 RESID 152 (L): CA 57.082 57.082 55.331 1.751 RESID 152 (L): CB 41.688 41.688 42.471 -0.783 RESID 152 (L): H 7.106 7.106 7.369 -0.263 RESID 153 (V): N 119.076 119.076 114.193 4.883 RESID 153 (V): HA 2.860 2.860 3.991 -1.131 RESID 153 (V): C 177.421 177.421 175.879 1.542 RESID 153 (V): CA 64.583 64.583 62.327 2.256 RESID 153 (V): CB 31.518 31.518 33.291 -1.773 RESID 153 (V): H 7.427 7.427 7.232 0.195 RESID 154 (D): N 119.888 119.888 123.860 -3.972 RESID 154 (D): C 177.422 177.422 175.921 1.501 RESID 154 (D): CA 56.071 56.071 55.336 0.735 RESID 154 (D): CB 40.349 40.349 39.885 0.464 RESID 154 (D): H 7.930 7.930 7.792 0.138 RESID 155 (H): N 117.821 117.821 120.826 -3.005 RESID 155 (H): CA 57.756 57.756 55.014 2.742 RESID 155 (H): CB 30.180 30.180 30.667 -0.487 RESID 155 (H): H 7.680 7.680 8.235 -0.555 RESID 156 (H): N 119.180 119.180 117.644 1.536 RESID 156 (H): CA 57.931 57.931 54.952 2.979 RESID 156 (H): CB 30.300 30.300 30.594 -0.294 RESID 156 (H): H 7.868 7.868 8.020 -0.152 N HA C CA CB H RESID 49 (D): 0.778 ----- ----- -0.458 -0.531 0.484 RESID 51 (L): ----- -0.099 1.227 1.028 -0.813 ----- RESID 52 (N): -1.420 0.086 0.386 0.228 0.548 -0.014 RESID 53 (S): -0.008 ----- ----- 1.166 0.096 0.016 RESID 54 (F): 0.127 ----- 0.110 0.689 0.050 0.170 RESID 55 (T): -0.851 -0.049 0.303 0.580 -0.044 -0.053 RESID 56 (A): 1.003 0.209 0.341 1.096 0.167 0.187 RESID 57 (G): -3.128 ----- ----- -0.104 ----- -0.523 RESID 59 (P): ----- -0.013 -0.388 1.255 -0.359 ----- RESID 60 (G): 0.529 ----- 0.364 0.666 ----- -0.377 RESID 61 (F): 0.243 ----- 0.096 1.210 -2.417 0.488 RESID 62 (V): 2.579 -0.380 0.146 0.225 0.360 -1.244 RESID 63 (L): 1.733 -1.653 -1.039 0.607 1.780 -1.482 RESID 64 (D): -0.642 ----- 1.818 -0.987 -1.215 0.134 RESID 65 (T): ----- ----- -0.807 ----- -1.055 ----- RESID 66 (Q): 1.675 -0.290 2.280 1.407 0.031 0.146 RESID 67 (A): -0.447 -0.327 -1.931 0.627 -0.261 0.250 RESID 68 (S): -0.322 -0.187 -0.672 2.513 -2.501 0.134 RESID 69 (V): 8.670 -0.064 -0.374 1.001 -0.124 0.549 RESID 70 (S): 3.368 0.005 -1.120 2.397 ----- -0.039 RESID 71 (N): 0.558 0.137 -0.480 -0.420 0.658 -0.404 RESID 72 (G): -1.536 ----- 1.231 0.104 ----- -0.054 RESID 73 (A): 1.779 -0.386 -0.423 0.830 -0.086 0.250 RESID 74 (T): -2.636 0.116 0.096 0.906 -0.388 0.293 RESID 75 (F): -1.191 -0.272 -0.291 -0.537 -0.426 0.041 RESID 76 (L): 2.198 -0.157 0.067 0.779 -0.132 0.624 RESID 77 (E): -4.552 -0.011 0.265 1.155 0.316 -0.127 RESID 78 (S): 0.084 0.249 -0.764 -1.177 0.473 0.523 RESID 79 (P): ----- ----- ----- -0.040 -1.146 ----- RESID 80 (T): 3.542 0.037 -0.218 1.325 -0.978 0.484 RESID 81 (V): -1.344 0.554 -0.660 -2.882 2.419 -0.031 RESID 82 (R): -1.604 -0.075 0.681 0.732 1.204 0.066 RESID 83 (R): -0.606 0.725 0.707 -0.967 -0.897 -0.381 RESID 84 (G): 4.922 ----- 1.833 1.595 ----- 0.202 RESID 85 (W): 1.668 0.098 0.977 1.031 0.127 1.970 RESID 86 (D): -3.350 -0.096 0.846 0.374 0.408 -0.681 RESID 87 (C): 3.039 0.003 -1.683 -3.687 11.142 0.066 RESID 88 (V): -1.907 -0.935 0.641 1.491 -0.821 -0.095 RESID 89 (R): -0.339 -0.153 0.854 0.935 0.587 0.539 RESID 90 (A): -0.493 -0.102 -1.146 0.353 -0.481 -0.379 RESID 91 (C): 4.231 0.133 0.874 -3.715 12.605 0.442 RESID 92 (C): -1.508 -0.092 -0.731 -1.928 14.987 0.582 RESID 93 (T): -4.684 0.165 -1.780 -2.595 -0.146 -0.141 RESID 94 (T): -0.237 -0.028 -1.378 -0.443 1.067 -0.475 RESID 95 (Q): 2.395 -0.052 0.835 -0.670 -0.418 0.227 RESID 96 (N): -0.092 -0.650 -1.952 2.834 -1.425 0.669 RESID 97 (C): -4.703 -0.326 1.493 -1.861 16.106 -0.156 RESID 98 (N): 0.473 0.031 -2.390 -0.127 -1.295 0.323 RESID 99 (L): -0.415 ----- -1.026 2.193 -0.883 0.050 RESID 100 (A): -2.288 ----- -0.457 -0.867 0.523 -0.099 RESID 101 (L): 1.039 -0.239 -0.975 -0.847 0.455 0.956 RESID 102 (V): -0.987 0.245 -0.435 -0.395 -1.828 -0.097 RESID 103 (E): 0.600 -0.507 0.962 -0.269 0.332 -0.556 RESID 104 (L): 1.531 -0.143 -1.092 2.827 -0.328 0.196 RESID 105 (Q): 5.486 ----- -1.801 -3.216 2.782 -0.173 RESID 106 (P): ----- -0.046 0.978 -0.023 -0.357 ----- RESID 107 (D): -0.036 -0.131 0.887 0.115 -1.274 0.178 RESID 108 (R): -2.779 -0.212 -0.801 -0.052 0.034 -0.442 RESID 109 (G): -1.348 ----- -1.557 -1.946 ----- -0.565 RESID 110 (E): -2.751 -0.525 -0.339 1.531 -1.176 0.496 RESID 111 (D): 1.167 0.078 -0.387 -1.321 1.137 0.856 RESID 112 (A): 3.869 ----- 2.723 2.965 -2.114 0.070 RESID 113 (I): -0.078 0.070 -0.613 0.283 0.088 -0.665 RESID 114 (A): -3.288 ----- 0.206 -1.600 1.041 0.065 RESID 115 (A): -0.255 -0.063 0.005 1.448 1.685 -0.047 RESID 116 (C): 0.079 0.098 3.909 -2.231 11.867 0.395 RESID 117 (F): -0.212 -0.023 -1.187 0.178 0.765 0.572 RESID 118 (L): -1.886 -0.251 -1.091 -0.161 -1.157 -0.367 RESID 119 (I): 2.944 -0.076 -1.570 -0.860 -0.801 -0.023 RESID 120 (N): -2.932 0.637 -0.009 -3.708 1.071 -0.407 RESID 121 (C): 6.812 0.358 -0.424 -4.101 16.164 2.053 RESID 122 (L): 3.440 -0.150 1.102 0.676 -1.366 0.739 RESID 123 (Y): -0.042 -0.690 -1.283 -0.198 -0.587 -0.000 RESID 124 (E): 1.713 -0.181 -0.599 0.162 -0.387 0.392 RESID 125 (Q): -0.940 -0.129 -0.019 0.269 -0.354 -0.059 RESID 126 (N): 1.022 ----- -0.951 -0.645 1.123 0.190 RESID 127 (F): 2.154 0.301 0.788 0.639 0.772 0.181 RESID 128 (V): -0.255 ----- 0.182 -0.176 2.256 0.678 RESID 129 (C): -4.736 -0.432 -3.428 -3.757 18.817 -1.771 RESID 130 (K): -5.161 0.432 2.452 -0.042 0.838 -0.199 RESID 131 (F): -1.026 -0.943 -1.286 1.706 0.738 0.552 RESID 132 (A): 1.597 -0.385 0.070 1.858 -0.355 0.147 RESID 133 (P): ----- -0.339 -2.578 0.548 -0.731 ----- RESID 134 (R): 4.328 -0.401 1.338 1.445 -1.557 0.182 RESID 135 (E): 4.882 -0.153 1.334 0.603 -0.251 -0.283 RESID 136 (G): 2.339 ----- 0.638 1.263 ----- 0.712 RESID 137 (F): ----- 0.085 0.866 -0.440 1.727 ----- RESID 138 (I): 2.675 -0.179 0.462 0.966 1.133 0.187 RESID 139 (N): 0.492 0.482 -0.394 -1.530 1.446 0.398 RESID 140 (Y): 4.001 0.357 -0.395 -1.375 1.933 0.705 RESID 141 (L): 2.720 ----- -2.095 2.301 -1.246 0.076 RESID 142 (T): 1.908 0.080 -0.325 0.271 -0.399 -0.379 RESID 143 (R): 1.121 0.047 1.545 0.303 0.330 0.048 RESID 144 (E): -0.965 -0.187 0.540 1.404 -0.052 0.921 RESID 145 (V): -7.541 0.379 0.385 -0.264 -0.916 -0.325 RESID 146 (Y): 2.070 -0.142 -0.521 0.573 -0.226 -0.244 RESID 147 (R): 0.182 0.044 0.857 -0.203 0.020 -0.558 RESID 148 (S): 1.219 -0.316 -0.020 1.795 ----- -0.376 RESID 149 (Y): 0.493 ----- -1.967 -0.750 0.246 -0.118 RESID 150 (R): 1.325 -0.602 -0.082 0.207 -0.500 0.671 RESID 151 (Q): -2.010 -0.145 1.265 0.031 0.260 -0.345 RESID 152 (L): 3.650 -0.486 1.986 1.751 -0.783 -0.263 RESID 153 (V): 4.883 -1.131 1.542 2.256 -1.773 0.195 RESID 154 (D): -3.972 ----- 1.501 0.735 0.464 0.138 RESID 155 (H): -3.005 ----- ----- 2.742 -0.487 -0.555 RESID 156 (H): 1.536 ----- ----- 2.979 -0.294 -0.152 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 99 Average Difference: -0.327 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 91 Average Difference: 0.071 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 100 Average Difference: 0.029 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 106 Average Difference: -0.160 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 4.047 ppm Count: 99 Average Difference: -0.962 +/- 3.951 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 99 Average Difference: -0.072 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 51.702 1.202 RESID 48 (A): CB 19.222 19.222 18.003 1.219 RESID 49 (D): N 119.661 119.661 120.934 -1.273 RESID 49 (D): CA 54.277 54.277 56.514 -2.237 RESID 49 (D): CB 41.062 41.062 40.341 0.721 RESID 49 (D): H 8.462 8.462 8.276 0.186 RESID 51 (L): HA 4.052 4.052 4.624 -0.572 RESID 51 (L): C 178.514 178.514 177.443 1.071 RESID 51 (L): CA 58.049 58.049 56.758 1.291 RESID 51 (L): CB 41.193 41.193 43.441 -2.248 RESID 52 (N): N 113.819 113.819 116.828 -3.009 RESID 52 (N): HA 4.835 4.835 4.903 -0.068 RESID 52 (N): C 175.964 175.964 176.076 -0.112 RESID 52 (N): CA 54.096 54.096 54.821 -0.725 RESID 52 (N): CB 38.883 38.883 39.180 -0.297 RESID 52 (N): H 7.853 7.853 8.330 -0.477 RESID 53 (S): N 114.357 114.357 115.815 -1.458 RESID 53 (S): CA 59.908 59.908 59.664 0.244 RESID 53 (S): CB 64.395 64.395 63.566 0.829 RESID 53 (S): H 8.023 8.023 7.819 0.204 RESID 54 (F): N 121.037 121.037 119.517 1.520 RESID 54 (F): C 175.522 175.522 176.384 -0.862 RESID 54 (F): CA 58.064 58.064 59.554 -1.490 RESID 54 (F): CB 43.053 43.053 39.885 3.168 RESID 54 (F): H 7.731 7.731 7.776 -0.045 RESID 55 (T): N 116.535 116.535 119.262 -2.727 RESID 55 (T): HA 4.654 4.654 4.578 0.076 RESID 55 (T): C 173.301 173.301 173.165 0.136 RESID 55 (T): CA 61.420 61.420 61.499 -0.079 RESID 55 (T): CB 71.388 71.388 70.512 0.876 RESID 55 (T): H 8.929 8.929 9.069 -0.140 RESID 56 (A): N 129.359 129.359 129.442 -0.083 RESID 56 (A): HA 4.315 4.315 3.981 0.334 RESID 56 (A): C 178.305 178.305 177.053 1.252 RESID 56 (A): CA 52.871 52.871 52.080 0.791 RESID 56 (A): CB 19.324 19.324 19.321 0.003 RESID 56 (A): H 8.907 8.907 8.703 0.204 RESID 57 (G): N 106.331 106.331 109.291 -2.960 RESID 57 (G): CA 44.611 44.611 43.491 1.120 RESID 57 (G): H 7.978 7.978 8.174 -0.196 RESID 59 (P): HA 4.324 4.324 4.352 -0.028 RESID 59 (P): C 177.466 177.466 177.782 -0.316 RESID 59 (P): CA 64.484 64.484 62.932 1.552 RESID 59 (P): CB 31.735 31.735 32.317 -0.582 RESID 60 (G): N 109.688 109.688 108.410 1.278 RESID 60 (G): C 173.555 173.555 173.246 0.309 RESID 60 (G): CA 45.541 45.541 45.179 0.362 RESID 60 (G): H 8.402 8.402 8.463 -0.061 RESID 61 (F): N 122.491 122.491 121.915 0.576 RESID 61 (F): C 175.146 175.146 174.711 0.435 RESID 61 (F): CA 58.282 58.282 56.260 2.022 RESID 61 (F): CB 38.699 38.699 40.505 -1.806 RESID 61 (F): H 7.957 7.957 7.252 0.705 RESID 62 (V): N 121.128 121.128 117.936 3.192 RESID 62 (V): HA 5.085 5.085 5.396 -0.311 RESID 62 (V): C 174.937 174.937 175.107 -0.170 RESID 62 (V): CA 59.708 59.708 59.150 0.558 RESID 62 (V): CB 36.432 36.432 35.878 0.554 RESID 62 (V): H 7.994 7.994 8.889 -0.895 RESID 63 (L): N 124.386 124.386 122.473 1.913 RESID 63 (L): HA 3.316 3.316 4.945 -1.629 RESID 63 (L): C 175.278 175.278 176.476 -1.198 RESID 63 (L): CA 56.288 56.288 56.124 0.164 RESID 63 (L): CB 44.118 44.118 42.439 1.679 RESID 63 (L): H 7.572 7.572 9.108 -1.536 RESID 64 (D): N 126.746 126.746 127.085 -0.339 RESID 64 (D): C 177.801 177.801 175.708 2.093 RESID 64 (D): CA 51.721 51.721 52.774 -1.053 RESID 64 (D): CB 40.398 40.398 41.811 -1.413 RESID 64 (D): H 8.552 8.552 8.356 0.196 RESID 65 (T): C 175.002 175.002 175.685 -0.683 RESID 65 (T): CB 67.919 67.919 68.978 -1.059 RESID 66 (Q): N 120.804 120.804 119.241 1.563 RESID 66 (Q): HA 3.877 3.877 4.155 -0.278 RESID 66 (Q): C 178.901 178.901 176.674 2.227 RESID 66 (Q): CA 59.416 59.416 57.966 1.450 RESID 66 (Q): CB 27.924 27.924 28.064 -0.140 RESID 66 (Q): H 8.447 8.447 8.452 -0.005 RESID 67 (A): N 121.267 121.267 121.698 -0.431 RESID 67 (A): HA 3.957 3.957 4.304 -0.347 RESID 67 (A): C 176.777 176.777 178.626 -1.849 RESID 67 (A): CA 54.324 54.324 53.650 0.674 RESID 67 (A): CB 18.620 18.620 19.012 -0.392 RESID 67 (A): H 7.791 7.791 7.377 0.414 RESID 68 (S): N 113.339 113.339 113.605 -0.266 RESID 68 (S): HA 4.061 4.061 4.260 -0.199 RESID 68 (S): C 175.875 175.875 176.555 -0.680 RESID 68 (S): CA 62.970 62.970 60.455 2.515 RESID 68 (S): CB 61.330 61.330 63.943 -2.613 RESID 68 (S): H 7.785 7.785 7.683 0.102 RESID 69 (V): N 125.140 125.140 117.946 7.194 RESID 69 (V): HA 4.076 4.076 4.172 -0.096 RESID 69 (V): C 176.384 176.384 176.818 -0.434 RESID 69 (V): CA 65.731 65.731 64.691 1.040 RESID 69 (V): CB 31.489 31.489 31.569 -0.080 RESID 69 (V): H 8.572 8.572 8.033 0.539 RESID 70 (S): N 116.704 116.704 112.860 3.844 RESID 70 (S): HA 4.229 4.229 4.229 0.000 RESID 70 (S): C 174.101 174.101 175.227 -1.126 RESID 70 (S): CA 61.627 61.627 59.097 2.530 RESID 70 (S): H 7.951 7.951 7.969 -0.018 RESID 71 (N): N 117.576 117.576 116.995 0.581 RESID 71 (N): HA 4.802 4.802 4.651 0.151 RESID 71 (N): C 174.332 174.332 174.920 -0.588 RESID 71 (N): CA 52.439 52.439 52.976 -0.537 RESID 71 (N): CB 40.467 40.467 39.993 0.474 RESID 71 (N): H 7.131 7.131 7.544 -0.413 RESID 72 (G): N 103.925 103.925 105.349 -1.424 RESID 72 (G): C 174.710 174.710 173.461 1.249 RESID 72 (G): CA 44.549 44.549 44.514 0.035 RESID 72 (G): H 7.338 7.338 7.524 -0.186 RESID 73 (A): N 124.942 124.942 123.148 1.794 RESID 73 (A): HA 4.172 4.172 4.555 -0.383 RESID 73 (A): C 175.896 175.896 176.244 -0.348 RESID 73 (A): CA 52.673 52.673 51.889 0.784 RESID 73 (A): CB 20.056 20.056 20.136 -0.080 RESID 73 (A): H 8.032 8.032 7.949 0.083 RESID 74 (T): N 113.423 113.423 115.486 -2.063 RESID 74 (T): HA 4.678 4.678 4.542 0.136 RESID 74 (T): C 173.339 173.339 173.092 0.247 RESID 74 (T): CA 61.545 61.545 61.659 -0.114 RESID 74 (T): CB 71.319 71.319 71.817 -0.498 RESID 74 (T): H 8.530 8.530 8.274 0.256 RESID 75 (F): N 128.180 128.180 129.792 -1.612 RESID 75 (F): HA 4.604 4.604 4.787 -0.183 RESID 75 (F): C 174.623 174.623 175.088 -0.465 RESID 75 (F): CA 57.616 57.616 58.444 -0.828 RESID 75 (F): CB 38.675 38.675 39.068 -0.393 RESID 75 (F): H 9.146 9.146 9.106 0.040 RESID 76 (L): N 127.849 127.849 125.627 2.222 RESID 76 (L): HA 4.351 4.351 4.491 -0.140 RESID 76 (L): C 176.339 176.339 176.281 0.058 RESID 76 (L): CA 55.983 55.983 55.166 0.817 RESID 76 (L): CB 42.330 42.330 42.277 0.053 RESID 76 (L): H 8.635 8.635 7.902 0.733 RESID 77 (E): N 115.131 115.131 119.709 -4.578 RESID 77 (E): HA 4.408 4.408 4.397 0.011 RESID 77 (E): C 174.734 174.734 174.497 0.237 RESID 77 (E): CA 56.353 56.353 54.920 1.433 RESID 77 (E): CB 33.207 33.207 32.609 0.598 RESID 77 (E): H 7.252 7.252 7.597 -0.345 RESID 78 (S): N 118.016 118.016 118.507 -0.491 RESID 78 (S): HA 5.561 5.561 5.217 0.344 RESID 78 (S): C 171.968 171.968 173.189 -1.221 RESID 78 (S): CA 54.061 54.061 55.344 -1.283 RESID 78 (S): CB 64.074 64.074 63.296 0.778 RESID 78 (S): H 9.033 9.033 8.653 0.380 RESID 79 (P): CA 62.600 62.600 64.063 -1.463 RESID 79 (P): CB 32.410 32.410 31.599 0.811 RESID 80 (T): N 118.079 118.079 110.907 7.172 RESID 80 (T): HA 4.342 4.342 3.758 0.584 RESID 80 (T): C 174.494 174.494 173.388 1.106 RESID 80 (T): CA 61.453 61.453 63.120 -1.667 RESID 80 (T): CB 67.797 67.797 68.159 -0.362 RESID 80 (T): H 8.670 8.670 7.842 0.828 RESID 81 (V): N 117.395 117.395 110.988 6.407 RESID 81 (V): HA 4.607 4.607 3.873 0.734 RESID 81 (V): C 175.518 175.518 176.402 -0.884 RESID 81 (V): CA 59.114 59.114 61.794 -2.680 RESID 81 (V): CB 34.595 34.595 32.417 2.178 RESID 81 (V): H 7.448 7.448 7.386 0.062 RESID 82 (R): N 117.852 117.852 118.073 -0.221 RESID 82 (R): HA 4.521 4.521 4.720 -0.199 RESID 82 (R): C 176.992 176.992 175.553 1.439 RESID 82 (R): CA 56.385 56.385 54.918 1.467 RESID 82 (R): CB 31.602 31.602 30.487 1.115 RESID 82 (R): H 8.710 8.710 8.683 0.027 RESID 83 (R): N 117.035 117.035 118.953 -1.918 RESID 83 (R): HA 5.322 5.322 4.786 0.536 RESID 83 (R): C 177.379 177.379 176.294 1.085 RESID 83 (R): CA 53.684 53.684 54.867 -1.183 RESID 83 (R): CB 33.041 33.041 33.990 -0.949 RESID 83 (R): H 7.292 7.292 7.797 -0.505 RESID 84 (G): N 114.911 114.911 110.481 4.430 RESID 84 (G): C 176.940 176.940 175.079 1.861 RESID 84 (G): CA 48.672 48.672 46.630 2.042 RESID 84 (G): H 9.255 9.255 8.309 0.946 RESID 85 (W): N 121.810 121.810 119.637 2.173 RESID 85 (W): HA 4.167 4.167 4.137 0.030 RESID 85 (W): C 178.272 178.272 177.730 0.542 RESID 85 (W): CA 60.045 60.045 60.451 -0.406 RESID 85 (W): CB 29.217 29.217 28.982 0.235 RESID 85 (W): H 9.963 9.963 7.725 2.238 RESID 86 (D): N 116.400 116.400 119.001 -2.601 RESID 86 (D): HA 4.393 4.393 4.435 -0.042 RESID 86 (D): C 178.803 178.803 177.862 0.941 RESID 86 (D): CA 57.054 57.054 56.958 0.096 RESID 86 (D): CB 40.733 40.733 40.242 0.491 RESID 86 (D): H 6.934 6.934 7.997 -1.063 RESID 87 (C): N 122.454 122.454 119.336 3.118 RESID 87 (C): HA 4.250 4.250 4.220 0.030 RESID 87 (C): C 174.956 174.956 176.574 -1.618 RESID 87 (C): CA 57.147 57.147 60.995 -3.848 RESID 87 (C): CB 37.485 37.485 26.026 11.459 RESID 87 (C): H 7.603 7.603 7.412 0.191 RESID 88 (V): N 119.192 119.192 120.632 -1.440 RESID 88 (V): HA 2.458 2.458 3.066 -0.608 RESID 88 (V): C 177.413 177.413 177.675 -0.262 RESID 88 (V): CA 66.976 66.976 66.271 0.705 RESID 88 (V): CB 30.242 30.242 31.020 -0.778 RESID 88 (V): H 7.192 7.192 7.559 -0.367 RESID 89 (R): N 118.185 118.185 118.628 -0.443 RESID 89 (R): HA 3.680 3.680 4.286 -0.606 RESID 89 (R): C 178.677 178.677 178.063 0.614 RESID 89 (R): CA 59.955 59.955 58.699 1.256 RESID 89 (R): CB 29.791 29.791 29.507 0.284 RESID 89 (R): H 7.971 7.971 7.769 0.202 RESID 90 (A): N 120.815 120.815 122.283 -1.468 RESID 90 (A): HA 4.075 4.075 4.167 -0.092 RESID 90 (A): C 177.416 177.416 179.307 -1.891 RESID 90 (A): CA 54.254 54.254 54.523 -0.269 RESID 90 (A): CB 17.436 17.436 18.025 -0.589 RESID 90 (A): H 7.453 7.453 7.593 -0.141 RESID 91 (C): N 120.380 120.380 116.132 4.248 RESID 91 (C): HA 4.371 4.371 4.245 0.126 RESID 91 (C): C 176.654 176.654 175.827 0.827 RESID 91 (C): CA 57.695 57.695 61.449 -3.754 RESID 91 (C): CB 37.704 37.704 25.019 12.685 RESID 91 (C): H 7.944 7.944 7.611 0.333 RESID 92 (C): N 116.270 116.270 119.771 -3.501 RESID 92 (C): HA 4.404 4.404 4.440 -0.036 RESID 92 (C): C 175.628 175.628 176.682 -1.054 RESID 92 (C): CA 58.706 58.706 61.943 -3.237 RESID 92 (C): CB 42.149 42.149 27.164 14.985 RESID 92 (C): H 8.315 8.315 7.771 0.544 RESID 93 (T): N 107.283 107.283 111.120 -3.837 RESID 93 (T): HA 4.481 4.481 4.144 0.337 RESID 93 (T): C 173.606 173.606 175.495 -1.889 RESID 93 (T): CA 61.402 61.402 64.524 -3.122 RESID 93 (T): CB 69.046 69.046 68.539 0.507 RESID 93 (T): H 7.445 7.445 7.398 0.047 RESID 94 (T): N 121.432 121.432 121.421 0.011 RESID 94 (T): HA 4.398 4.398 4.421 -0.023 RESID 94 (T): C 173.493 173.493 174.725 -1.232 RESID 94 (T): CA 62.726 62.726 62.665 0.061 RESID 94 (T): CB 69.704 69.704 69.092 0.612 RESID 94 (T): H 7.553 7.553 7.996 -0.443 RESID 95 (Q): N 129.410 129.410 127.197 2.213 RESID 95 (Q): HA 3.944 3.944 4.018 -0.074 RESID 95 (Q): C 176.293 176.293 175.942 0.351 RESID 95 (Q): CA 58.040 58.040 58.463 -0.423 RESID 95 (Q): CB 28.256 28.256 28.650 -0.394 RESID 95 (Q): H 8.812 8.812 8.512 0.300 RESID 96 (N): N 115.015 115.015 114.962 0.053 RESID 96 (N): HA 4.199 4.199 4.823 -0.624 RESID 96 (N): C 172.260 172.260 174.161 -1.901 RESID 96 (N): CA 55.567 55.567 52.623 2.944 RESID 96 (N): CB 36.837 36.837 38.733 -1.896 RESID 96 (N): H 8.791 8.791 8.123 0.668 RESID 97 (C): N 115.830 115.830 120.135 -4.305 RESID 97 (C): HA 4.101 4.101 4.512 -0.411 RESID 97 (C): C 175.025 175.025 174.401 0.624 RESID 97 (C): CA 58.148 58.148 59.458 -1.310 RESID 97 (C): CB 43.234 43.234 26.732 16.502 RESID 97 (C): H 7.651 7.651 7.662 -0.011 RESID 98 (N): N 125.148 125.148 125.580 -0.432 RESID 98 (N): HA 5.133 5.133 5.083 0.050 RESID 98 (N): C 171.892 171.892 174.277 -2.385 RESID 98 (N): CA 53.194 53.194 53.340 -0.146 RESID 98 (N): CB 39.948 39.948 41.558 -1.610 RESID 98 (N): H 8.736 8.736 8.496 0.240 RESID 99 (L): N 120.898 120.898 121.215 -0.317 RESID 99 (L): C 173.084 173.084 174.310 -1.226 RESID 99 (L): CA 56.120 56.120 53.683 2.437 RESID 99 (L): CB 44.328 44.328 45.659 -1.331 RESID 99 (L): H 8.200 8.200 8.178 0.022 RESID 100 (A): N 128.085 128.085 129.821 -1.736 RESID 100 (A): C 174.938 174.938 175.480 -0.542 RESID 100 (A): CA 49.747 49.747 50.737 -0.990 RESID 100 (A): CB 20.714 20.714 20.381 0.333 RESID 100 (A): H 9.156 9.156 9.029 0.127 RESID 101 (L): N 128.723 128.723 127.881 0.842 RESID 101 (L): HA 5.142 5.142 5.161 -0.019 RESID 101 (L): C 174.379 174.379 175.313 -0.934 RESID 101 (L): CA 53.853 53.853 54.826 -0.973 RESID 101 (L): CB 45.307 45.307 44.520 0.787 RESID 101 (L): H 9.578 9.578 8.850 0.728 RESID 102 (V): N 119.417 119.417 120.764 -1.347 RESID 102 (V): HA 5.528 5.528 5.165 0.363 RESID 102 (V): C 173.660 173.660 173.938 -0.278 RESID 102 (V): CA 58.620 58.620 59.082 -0.462 RESID 102 (V): CB 34.273 34.273 36.151 -1.878 RESID 102 (V): H 9.297 9.297 9.341 -0.044 RESID 103 (E): N 124.427 124.427 123.043 1.384 RESID 103 (E): HA 3.865 3.865 4.292 -0.427 RESID 103 (E): C 176.319 176.319 174.496 1.823 RESID 103 (E): CA 54.101 54.101 54.282 -0.181 RESID 103 (E): CB 32.201 32.201 31.993 0.208 RESID 103 (E): H 7.749 7.749 8.244 -0.495 RESID 104 (L): N 127.294 127.294 125.266 2.028 RESID 104 (L): HA 4.320 4.320 4.490 -0.170 RESID 104 (L): C 176.593 176.593 177.266 -0.673 RESID 104 (L): CA 56.084 56.084 53.111 2.973 RESID 104 (L): CB 42.391 42.391 42.889 -0.498 RESID 104 (L): H 8.323 8.323 8.128 0.195 RESID 105 (Q): N 121.361 121.361 118.366 2.995 RESID 105 (Q): C 172.868 172.868 174.620 -1.752 RESID 105 (Q): CA 53.406 53.406 56.396 -2.990 RESID 105 (Q): CB 29.729 29.729 27.421 2.308 RESID 105 (Q): H 8.095 8.095 8.267 -0.172 RESID 106 (P): HA 4.409 4.409 4.454 -0.045 RESID 106 (P): C 177.770 177.770 176.849 0.921 RESID 106 (P): CA 64.485 64.485 64.255 0.230 RESID 106 (P): CB 31.768 31.768 32.435 -0.667 RESID 107 (D): N 116.484 116.484 116.069 0.415 RESID 107 (D): HA 4.440 4.440 4.581 -0.141 RESID 107 (D): C 176.749 176.749 175.868 0.881 RESID 107 (D): CA 55.455 55.455 55.526 -0.071 RESID 107 (D): CB 39.888 39.888 41.046 -1.158 RESID 107 (D): H 8.638 8.638 8.621 0.017 RESID 108 (R): N 117.895 117.895 118.974 -1.079 RESID 108 (R): HA 4.490 4.490 4.703 -0.213 RESID 108 (R): C 176.111 176.111 176.795 -0.684 RESID 108 (R): CA 55.265 55.265 55.573 -0.308 RESID 108 (R): CB 31.076 31.076 32.075 -0.999 RESID 108 (R): H 7.905 7.905 8.158 -0.253 RESID 109 (G): N 108.307 108.307 107.342 0.965 RESID 109 (G): C 173.949 173.949 173.802 0.147 RESID 109 (G): CA 44.551 44.551 45.533 -0.982 RESID 109 (G): H 7.753 7.753 8.272 -0.519 RESID 110 (E): N 120.035 120.035 121.885 -1.850 RESID 110 (E): HA 4.091 4.091 4.568 -0.477 RESID 110 (E): C 177.045 177.045 176.721 0.324 RESID 110 (E): CA 58.282 58.282 56.913 1.369 RESID 110 (E): CB 29.673 29.673 30.179 -0.506 RESID 110 (E): H 8.509 8.509 8.576 -0.067 RESID 111 (D): N 121.160 121.160 121.439 -0.279 RESID 111 (D): HA 4.570 4.570 4.521 0.050 RESID 111 (D): C 175.089 175.089 176.284 -1.195 RESID 111 (D): CA 54.591 54.591 56.539 -1.948 RESID 111 (D): CB 42.432 42.432 40.562 1.870 RESID 111 (D): H 8.916 8.916 8.604 0.312 RESID 112 (A): N 122.130 122.130 119.257 2.873 RESID 112 (A): C 178.120 178.120 175.492 2.628 RESID 112 (A): CA 53.259 53.259 50.392 2.867 RESID 112 (A): CB 19.770 19.770 21.295 -1.525 RESID 112 (A): H 7.361 7.361 7.709 -0.348 RESID 113 (I): N 113.780 113.780 115.290 -1.510 RESID 113 (I): HA 4.886 4.886 4.668 0.218 RESID 113 (I): C 174.258 174.258 174.843 -0.585 RESID 113 (I): CA 59.512 59.512 59.310 0.202 RESID 113 (I): CB 41.848 41.848 41.770 0.078 RESID 113 (I): H 7.667 7.667 8.206 -0.539 RESID 114 (A): N 122.673 122.673 124.859 -2.186 RESID 114 (A): C 176.984 176.984 176.724 0.260 RESID 114 (A): CA 51.564 51.564 53.187 -1.623 RESID 114 (A): CB 20.582 20.582 19.660 0.922 RESID 114 (A): H 8.904 8.904 9.063 -0.159 RESID 115 (A): N 116.486 116.486 116.534 -0.048 RESID 115 (A): HA 4.355 4.355 4.540 -0.185 RESID 115 (A): C 174.138 174.138 174.092 0.046 RESID 115 (A): CA 52.320 52.320 50.701 1.619 RESID 115 (A): CB 22.983 22.983 21.096 1.887 RESID 115 (A): H 7.182 7.182 7.271 -0.089 RESID 116 (C): N 120.099 120.099 119.894 0.205 RESID 116 (C): HA 5.331 5.331 5.301 0.030 RESID 116 (C): C 176.609 176.609 172.412 4.197 RESID 116 (C): CA 53.949 53.949 56.996 -3.047 RESID 116 (C): CB 40.384 40.384 28.356 12.028 RESID 116 (C): H 8.298 8.298 7.862 0.436 RESID 117 (F): N 126.406 126.406 126.207 0.199 RESID 117 (F): HA 5.199 5.199 5.230 -0.031 RESID 117 (F): C 173.385 173.385 174.406 -1.021 RESID 117 (F): CA 56.254 56.254 56.142 0.112 RESID 117 (F): CB 41.681 41.681 41.563 0.118 RESID 117 (F): H 9.712 9.712 9.144 0.568 RESID 118 (L): N 122.119 122.119 123.687 -1.568 RESID 118 (L): HA 5.166 5.166 5.398 -0.232 RESID 118 (L): C 175.097 175.097 176.129 -1.032 RESID 118 (L): CA 53.904 53.904 54.083 -0.179 RESID 118 (L): CB 42.298 42.298 43.521 -1.223 RESID 118 (L): H 8.719 8.719 8.803 -0.084 RESID 119 (I): N 125.324 125.324 122.132 3.192 RESID 119 (I): HA 4.877 4.877 4.931 -0.054 RESID 119 (I): C 173.825 173.825 175.423 -1.598 RESID 119 (I): CA 59.107 59.107 60.004 -0.897 RESID 119 (I): CB 41.510 41.510 42.540 -1.030 RESID 119 (I): H 8.986 8.986 8.864 0.122 RESID 120 (N): N 121.534 121.534 124.388 -2.854 RESID 120 (N): HA 5.390 5.390 4.779 0.611 RESID 120 (N): C 176.098 176.098 176.086 0.012 RESID 120 (N): CA 51.457 51.457 55.314 -3.857 RESID 120 (N): CB 39.918 39.918 38.877 1.041 RESID 120 (N): H 8.694 8.694 9.104 -0.410 RESID 121 (C): N 122.779 122.779 116.469 6.310 RESID 121 (C): HA 4.483 4.483 4.154 0.329 RESID 121 (C): C 173.195 173.195 173.482 -0.287 RESID 121 (C): CA 55.764 55.764 59.849 -4.085 RESID 121 (C): CB 41.707 41.707 25.531 16.176 RESID 121 (C): H 10.668 10.668 8.616 2.052 RESID 122 (L): N 121.063 121.063 117.370 3.693 RESID 122 (L): HA 5.365 5.365 5.480 -0.115 RESID 122 (L): C 176.743 176.743 175.533 1.210 RESID 122 (L): CA 53.664 53.664 53.038 0.626 RESID 122 (L): CB 44.234 44.234 45.813 -1.579 RESID 122 (L): H 8.256 8.256 7.627 0.629 RESID 123 (Y): N 123.081 123.081 122.678 0.403 RESID 123 (Y): HA 4.043 4.043 4.745 -0.702 RESID 123 (Y): C 173.633 173.633 174.661 -1.028 RESID 123 (Y): CA 57.888 57.888 58.307 -0.419 RESID 123 (Y): CB 41.081 41.081 41.570 -0.489 RESID 123 (Y): H 8.990 8.990 8.955 0.035 RESID 124 (E): N 128.742 128.742 126.675 2.067 RESID 124 (E): HA 3.550 3.550 3.739 -0.189 RESID 124 (E): C 174.835 174.835 175.496 -0.661 RESID 124 (E): CA 57.632 57.632 57.462 0.170 RESID 124 (E): CB 26.895 26.895 27.321 -0.426 RESID 124 (E): H 9.135 9.135 8.822 0.313 RESID 125 (Q): N 108.066 108.066 109.938 -1.872 RESID 125 (Q): HA 3.721 3.721 3.932 -0.211 RESID 125 (Q): C 174.627 174.627 174.875 -0.248 RESID 125 (Q): CA 58.039 58.039 57.298 0.741 RESID 125 (Q): CB 27.328 27.328 27.738 -0.411 RESID 125 (Q): H 8.390 8.390 8.588 -0.198 RESID 126 (N): N 118.528 118.528 117.578 0.950 RESID 126 (N): C 173.713 173.713 174.722 -1.009 RESID 126 (N): CA 52.189 52.189 52.014 0.175 RESID 126 (N): CB 40.801 40.801 40.259 0.542 RESID 126 (N): H 8.092 8.092 7.970 0.122 RESID 127 (F): N 124.680 124.680 122.560 2.120 RESID 127 (F): HA 5.037 5.037 4.762 0.275 RESID 127 (F): C 177.125 177.125 176.585 0.540 RESID 127 (F): CA 58.413 58.413 56.858 1.555 RESID 127 (F): CB 39.244 39.244 38.071 1.173 RESID 127 (F): H 9.026 9.026 8.881 0.145 RESID 128 (V): N 119.455 119.455 118.186 1.269 RESID 128 (V): C 175.886 175.886 175.973 -0.087 RESID 128 (V): CA 60.919 60.919 61.848 -0.929 RESID 128 (V): CB 33.194 33.194 30.558 2.636 RESID 128 (V): H 8.364 8.364 7.741 0.623 RESID 129 (C): N 116.130 116.130 120.857 -4.727 RESID 129 (C): HA 3.477 3.477 3.858 -0.381 RESID 129 (C): C 170.569 170.569 173.626 -3.057 RESID 129 (C): CA 56.150 56.150 59.818 -3.668 RESID 129 (C): CB 44.617 44.617 25.777 18.840 RESID 129 (C): H 5.390 5.390 7.114 -1.724 RESID 130 (K): N 120.071 120.071 125.217 -5.146 RESID 130 (K): HA 4.561 4.561 4.062 0.499 RESID 130 (K): C 176.853 176.853 174.363 2.490 RESID 130 (K): CA 53.887 53.887 54.507 -0.620 RESID 130 (K): CB 35.642 35.642 34.307 1.335 RESID 130 (K): H 8.066 8.066 7.748 0.318 RESID 131 (F): N 118.415 118.415 119.872 -1.457 RESID 131 (F): HA 4.607 4.607 5.430 -0.823 RESID 131 (F): C 174.013 174.013 175.289 -1.276 RESID 131 (F): CA 57.711 57.711 55.986 1.725 RESID 131 (F): CB 44.080 44.080 43.145 0.935 RESID 131 (F): H 8.714 8.714 8.154 0.560 RESID 132 (A): N 124.209 124.209 122.739 1.470 RESID 132 (A): HA 4.617 4.617 5.008 -0.391 RESID 132 (A): C 174.352 174.352 174.333 0.019 RESID 132 (A): CA 51.441 51.441 49.547 1.894 RESID 132 (A): CB 20.464 20.464 20.866 -0.402 RESID 132 (A): H 9.295 9.295 9.091 0.204 RESID 133 (P): HA 4.883 4.883 5.395 -0.512 RESID 133 (P): C 173.923 173.923 176.342 -2.419 RESID 133 (P): CA 63.071 63.071 62.672 0.399 RESID 133 (P): CB 31.603 31.603 32.355 -0.752 RESID 134 (R): N 126.071 126.071 122.635 3.436 RESID 134 (R): HA 4.255 4.255 4.650 -0.395 RESID 134 (R): C 177.065 177.065 174.557 2.508 RESID 134 (R): CA 57.164 57.164 55.080 2.084 RESID 134 (R): CB 32.183 32.183 34.625 -2.442 RESID 134 (R): H 8.672 8.672 8.944 -0.272 RESID 135 (E): N 125.683 125.683 120.727 4.956 RESID 135 (E): HA 4.353 4.353 4.623 -0.270 RESID 135 (E): C 178.081 178.081 176.383 1.698 RESID 135 (E): CA 57.651 57.651 56.096 1.555 RESID 135 (E): CB 29.996 29.996 29.937 0.059 RESID 135 (E): H 8.603 8.603 8.815 -0.212 RESID 136 (G): N 110.031 110.031 112.031 -2.000 RESID 136 (G): C 173.079 173.079 174.597 -1.518 RESID 136 (G): CA 45.778 45.778 45.195 0.583 RESID 136 (G): H 9.036 9.036 8.740 0.296 RESID 137 (F): HA 5.675 5.675 4.418 1.257 RESID 137 (F): C 174.936 174.936 175.591 -0.655 RESID 137 (F): CA 56.084 56.084 59.195 -3.111 RESID 137 (F): CB 44.696 44.696 39.701 4.995 RESID 138 (I): N 117.417 117.417 114.711 2.706 RESID 138 (I): HA 4.507 4.507 4.702 -0.195 RESID 138 (I): C 173.858 173.858 173.728 0.130 RESID 138 (I): CA 60.620 60.620 59.302 1.318 RESID 138 (I): CB 42.597 42.597 41.519 1.078 RESID 138 (I): H 8.777 8.777 7.873 0.904 RESID 139 (N): N 117.201 117.201 117.108 0.093 RESID 139 (N): HA 6.059 6.059 5.375 0.684 RESID 139 (N): C 173.721 173.721 173.935 -0.214 RESID 139 (N): CA 50.230 50.230 51.716 -1.486 RESID 139 (N): CB 43.861 43.861 42.255 1.606 RESID 139 (N): H 8.872 8.872 8.186 0.686 RESID 140 (Y): N 123.991 123.991 119.634 4.357 RESID 140 (Y): HA 5.178 5.178 4.775 0.403 RESID 140 (Y): C 174.791 174.791 175.161 -0.370 RESID 140 (Y): CA 57.072 57.072 58.421 -1.349 RESID 140 (Y): CB 41.670 41.670 39.734 1.936 RESID 140 (Y): H 9.526 9.526 8.724 0.802 RESID 141 (L): N 122.779 122.779 120.909 1.870 RESID 141 (L): C 175.404 175.404 177.423 -2.019 RESID 141 (L): CA 55.103 55.103 52.778 2.325 RESID 141 (L): CB 45.161 45.161 46.277 -1.116 RESID 141 (L): H 9.010 9.010 9.047 -0.037 RESID 142 (T): N 113.189 113.189 112.407 0.782 RESID 142 (T): HA 4.061 4.061 4.184 -0.123 RESID 142 (T): C 175.940 175.940 175.969 -0.029 RESID 142 (T): CA 61.389 61.389 60.573 0.816 RESID 142 (T): CB 69.779 69.779 70.349 -0.570 RESID 142 (T): H 7.737 7.737 8.106 -0.369 RESID 143 (R): N 120.975 120.975 120.082 0.893 RESID 143 (R): HA 3.938 3.938 4.007 -0.069 RESID 143 (R): C 178.690 178.690 178.332 0.358 RESID 143 (R): CA 59.748 59.748 59.854 -0.106 RESID 143 (R): CB 30.145 30.145 29.843 0.302 RESID 143 (R): H 8.149 8.149 8.908 -0.759 RESID 144 (E): N 116.997 116.997 118.561 -1.564 RESID 144 (E): HA 4.109 4.109 4.241 -0.132 RESID 144 (E): C 178.442 178.442 178.391 0.051 RESID 144 (E): CA 59.863 59.863 58.671 1.192 RESID 144 (E): CB 29.582 29.582 29.931 -0.349 RESID 144 (E): H 8.622 8.622 7.714 0.908 RESID 145 (V): N 111.213 111.213 115.422 -4.209 RESID 145 (V): HA 4.411 4.411 3.966 0.445 RESID 145 (V): C 176.965 176.965 176.921 0.044 RESID 145 (V): CA 62.594 62.594 63.603 -1.009 RESID 145 (V): CB 32.082 32.082 31.800 0.281 RESID 145 (V): H 7.227 7.227 7.479 -0.252 RESID 146 (Y): N 123.512 123.512 121.808 1.704 RESID 146 (Y): HA 3.880 3.880 4.085 -0.205 RESID 146 (Y): C 176.377 176.377 176.939 -0.562 RESID 146 (Y): CA 62.537 62.537 62.418 0.119 RESID 146 (Y): CB 38.339 38.339 38.660 -0.321 RESID 146 (Y): H 8.492 8.492 8.785 -0.293 RESID 147 (R): N 116.680 116.680 117.957 -1.277 RESID 147 (R): HA 3.814 3.814 3.769 0.045 RESID 147 (R): C 178.858 178.858 178.003 0.855 RESID 147 (R): CA 59.696 59.696 60.124 -0.428 RESID 147 (R): CB 29.665 29.665 29.826 -0.161 RESID 147 (R): H 8.053 8.053 8.496 -0.443 RESID 148 (S): N 115.306 115.306 114.772 0.534 RESID 148 (S): HA 3.998 3.998 4.453 -0.455 RESID 148 (S): C 175.786 175.786 175.875 -0.089 RESID 148 (S): CA 62.006 62.006 60.561 1.445 RESID 148 (S): H 7.139 7.139 7.472 -0.333 RESID 149 (Y): N 123.207 123.207 122.449 0.758 RESID 149 (Y): C 175.831 175.831 176.355 -0.524 RESID 149 (Y): CA 60.600 60.600 61.260 -0.660 RESID 149 (Y): CB 38.781 38.781 38.580 0.201 RESID 149 (Y): H 7.253 7.253 7.536 -0.283 RESID 150 (R): N 118.708 118.708 116.132 2.576 RESID 150 (R): HA 3.346 3.346 4.017 -0.671 RESID 150 (R): C 177.644 177.644 177.882 -0.238 RESID 150 (R): CA 57.323 57.323 56.710 0.613 RESID 150 (R): CB 28.854 28.854 29.756 -0.902 RESID 150 (R): H 8.441 8.441 7.554 0.887 RESID 151 (Q): N 116.551 116.551 118.008 -1.457 RESID 151 (Q): HA 3.957 3.957 4.245 -0.288 RESID 151 (Q): C 177.987 177.987 177.001 0.986 RESID 151 (Q): CA 58.341 58.341 58.751 -0.410 RESID 151 (Q): CB 28.464 28.464 28.224 0.240 RESID 151 (Q): H 7.332 7.332 7.782 -0.450 RESID 152 (L): N 118.877 118.877 114.494 4.383 RESID 152 (L): HA 4.179 4.179 4.694 -0.515 RESID 152 (L): C 179.070 179.070 176.939 2.131 RESID 152 (L): CA 57.082 57.082 56.233 0.849 RESID 152 (L): CB 41.688 41.688 42.220 -0.532 RESID 152 (L): H 7.106 7.106 7.530 -0.424 RESID 153 (V): N 119.076 119.076 112.233 6.843 RESID 153 (V): HA 2.860 2.860 4.102 -1.242 RESID 153 (V): C 177.421 177.421 176.550 0.871 RESID 153 (V): CA 64.583 64.583 62.382 2.201 RESID 153 (V): CB 31.518 31.518 33.365 -1.847 RESID 153 (V): H 7.427 7.427 7.175 0.252 RESID 154 (D): N 119.888 119.888 120.153 -0.265 RESID 154 (D): C 177.422 177.422 175.546 1.876 RESID 154 (D): CA 56.071 56.071 55.341 0.730 RESID 154 (D): CB 40.349 40.349 40.999 -0.650 RESID 154 (D): H 7.930 7.930 7.822 0.108 RESID 155 (H): N 117.821 117.821 116.690 1.131 RESID 155 (H): CA 57.756 57.756 54.790 2.966 RESID 155 (H): CB 30.180 30.180 31.839 -1.659 RESID 155 (H): H 7.680 7.680 7.579 0.101 RESID 156 (H): N 119.180 119.180 121.056 -1.876 RESID 156 (H): CA 57.931 57.931 56.900 1.031 RESID 156 (H): CB 30.300 30.300 30.020 0.280 RESID 156 (H): H 7.868 7.868 8.415 -0.547 N HA C CA CB H RESID 49 (D): -1.273 ----- ----- -2.237 0.721 0.186 RESID 51 (L): ----- -0.572 1.071 1.291 -2.248 ----- RESID 52 (N): -3.009 -0.068 -0.112 -0.725 -0.297 -0.477 RESID 53 (S): -1.458 ----- ----- 0.244 0.829 0.204 RESID 54 (F): 1.520 ----- -0.862 -1.490 3.168 -0.045 RESID 55 (T): -2.727 0.076 0.136 -0.079 0.876 -0.140 RESID 56 (A): -0.083 0.334 1.252 0.791 0.003 0.204 RESID 57 (G): -2.960 ----- ----- 1.120 ----- -0.196 RESID 59 (P): ----- -0.028 -0.316 1.552 -0.582 ----- RESID 60 (G): 1.278 ----- 0.309 0.362 ----- -0.061 RESID 61 (F): 0.576 ----- 0.435 2.022 -1.806 0.705 RESID 62 (V): 3.192 -0.311 -0.170 0.558 0.554 -0.895 RESID 63 (L): 1.913 -1.629 -1.198 0.164 1.679 -1.536 RESID 64 (D): -0.339 ----- 2.093 -1.053 -1.413 0.196 RESID 65 (T): ----- ----- -0.683 ----- -1.059 ----- RESID 66 (Q): 1.563 -0.278 2.227 1.450 -0.140 -0.005 RESID 67 (A): -0.431 -0.347 -1.849 0.674 -0.392 0.414 RESID 68 (S): -0.266 -0.199 -0.680 2.515 -2.613 0.102 RESID 69 (V): 7.194 -0.096 -0.434 1.040 -0.080 0.539 RESID 70 (S): 3.844 0.000 -1.126 2.530 ----- -0.018 RESID 71 (N): 0.581 0.151 -0.588 -0.537 0.474 -0.413 RESID 72 (G): -1.424 ----- 1.249 0.035 ----- -0.186 RESID 73 (A): 1.794 -0.383 -0.348 0.784 -0.080 0.083 RESID 74 (T): -2.063 0.136 0.247 -0.114 -0.498 0.256 RESID 75 (F): -1.612 -0.183 -0.465 -0.828 -0.393 0.040 RESID 76 (L): 2.222 -0.140 0.058 0.817 0.053 0.733 RESID 77 (E): -4.578 0.011 0.237 1.433 0.598 -0.345 RESID 78 (S): -0.491 0.344 -1.221 -1.283 0.778 0.380 RESID 79 (P): ----- ----- ----- -1.463 0.811 ----- RESID 80 (T): 7.172 0.584 1.106 -1.667 -0.362 0.828 RESID 81 (V): 6.407 0.734 -0.884 -2.680 2.178 0.062 RESID 82 (R): -0.221 -0.199 1.439 1.467 1.115 0.027 RESID 83 (R): -1.918 0.536 1.085 -1.183 -0.949 -0.505 RESID 84 (G): 4.430 ----- 1.861 2.042 ----- 0.946 RESID 85 (W): 2.173 0.030 0.542 -0.406 0.235 2.238 RESID 86 (D): -2.601 -0.042 0.941 0.096 0.491 -1.063 RESID 87 (C): 3.118 0.030 -1.618 -3.848 11.459 0.191 RESID 88 (V): -1.440 -0.608 -0.262 0.705 -0.778 -0.367 RESID 89 (R): -0.443 -0.606 0.614 1.256 0.284 0.202 RESID 90 (A): -1.468 -0.092 -1.891 -0.269 -0.589 -0.141 RESID 91 (C): 4.248 0.126 0.827 -3.754 12.685 0.333 RESID 92 (C): -3.501 -0.036 -1.054 -3.237 14.985 0.544 RESID 93 (T): -3.837 0.337 -1.889 -3.122 0.507 0.047 RESID 94 (T): 0.011 -0.023 -1.232 0.061 0.612 -0.443 RESID 95 (Q): 2.213 -0.074 0.351 -0.423 -0.394 0.300 RESID 96 (N): 0.053 -0.624 -1.901 2.944 -1.896 0.668 RESID 97 (C): -4.305 -0.411 0.624 -1.310 16.502 -0.011 RESID 98 (N): -0.432 0.050 -2.385 -0.146 -1.610 0.240 RESID 99 (L): -0.317 ----- -1.226 2.437 -1.331 0.022 RESID 100 (A): -1.736 ----- -0.542 -0.990 0.333 0.127 RESID 101 (L): 0.842 -0.019 -0.934 -0.973 0.787 0.728 RESID 102 (V): -1.347 0.363 -0.278 -0.462 -1.878 -0.044 RESID 103 (E): 1.384 -0.427 1.823 -0.181 0.208 -0.495 RESID 104 (L): 2.028 -0.170 -0.673 2.973 -0.498 0.195 RESID 105 (Q): 2.995 ----- -1.752 -2.990 2.308 -0.172 RESID 106 (P): ----- -0.045 0.921 0.230 -0.667 ----- RESID 107 (D): 0.415 -0.141 0.881 -0.071 -1.158 0.017 RESID 108 (R): -1.079 -0.213 -0.684 -0.308 -0.999 -0.253 RESID 109 (G): 0.965 ----- 0.147 -0.982 ----- -0.519 RESID 110 (E): -1.850 -0.477 0.324 1.369 -0.506 -0.067 RESID 111 (D): -0.279 0.050 -1.195 -1.948 1.870 0.312 RESID 112 (A): 2.873 ----- 2.628 2.867 -1.525 -0.348 RESID 113 (I): -1.510 0.218 -0.585 0.202 0.078 -0.539 RESID 114 (A): -2.186 ----- 0.260 -1.623 0.922 -0.159 RESID 115 (A): -0.048 -0.185 0.046 1.619 1.887 -0.089 RESID 116 (C): 0.205 0.030 4.197 -3.047 12.028 0.436 RESID 117 (F): 0.199 -0.031 -1.021 0.112 0.118 0.568 RESID 118 (L): -1.568 -0.232 -1.032 -0.179 -1.223 -0.084 RESID 119 (I): 3.192 -0.054 -1.598 -0.897 -1.030 0.122 RESID 120 (N): -2.854 0.611 0.012 -3.857 1.041 -0.410 RESID 121 (C): 6.310 0.329 -0.287 -4.085 16.176 2.052 RESID 122 (L): 3.693 -0.115 1.210 0.626 -1.579 0.629 RESID 123 (Y): 0.403 -0.702 -1.028 -0.419 -0.489 0.035 RESID 124 (E): 2.067 -0.189 -0.661 0.170 -0.426 0.313 RESID 125 (Q): -1.872 -0.211 -0.248 0.741 -0.411 -0.198 RESID 126 (N): 0.950 ----- -1.009 0.175 0.542 0.122 RESID 127 (F): 2.120 0.275 0.540 1.555 1.173 0.145 RESID 128 (V): 1.269 ----- -0.087 -0.929 2.636 0.623 RESID 129 (C): -4.727 -0.381 -3.057 -3.668 18.840 -1.724 RESID 130 (K): -5.146 0.499 2.490 -0.620 1.335 0.318 RESID 131 (F): -1.457 -0.823 -1.276 1.725 0.935 0.560 RESID 132 (A): 1.470 -0.391 0.019 1.894 -0.402 0.204 RESID 133 (P): ----- -0.512 -2.419 0.399 -0.752 ----- RESID 134 (R): 3.436 -0.395 2.508 2.084 -2.442 -0.272 RESID 135 (E): 4.956 -0.270 1.698 1.555 0.059 -0.212 RESID 136 (G): -2.000 ----- -1.518 0.583 ----- 0.296 RESID 137 (F): ----- 1.257 -0.655 -3.111 4.995 ----- RESID 138 (I): 2.706 -0.195 0.130 1.318 1.078 0.904 RESID 139 (N): 0.093 0.684 -0.214 -1.486 1.606 0.686 RESID 140 (Y): 4.357 0.403 -0.370 -1.349 1.936 0.802 RESID 141 (L): 1.870 ----- -2.019 2.325 -1.116 -0.037 RESID 142 (T): 0.782 -0.123 -0.029 0.816 -0.570 -0.369 RESID 143 (R): 0.893 -0.069 0.358 -0.106 0.302 -0.759 RESID 144 (E): -1.564 -0.132 0.051 1.192 -0.349 0.908 RESID 145 (V): -4.209 0.445 0.044 -1.009 0.281 -0.252 RESID 146 (Y): 1.704 -0.205 -0.562 0.119 -0.321 -0.293 RESID 147 (R): -1.277 0.045 0.855 -0.428 -0.161 -0.443 RESID 148 (S): 0.534 -0.455 -0.089 1.445 ----- -0.333 RESID 149 (Y): 0.758 ----- -0.524 -0.660 0.201 -0.283 RESID 150 (R): 2.576 -0.671 -0.238 0.613 -0.902 0.887 RESID 151 (Q): -1.457 -0.288 0.986 -0.410 0.240 -0.450 RESID 152 (L): 4.383 -0.515 2.131 0.849 -0.532 -0.424 RESID 153 (V): 6.843 -1.242 0.871 2.201 -1.847 0.252 RESID 154 (D): -0.265 ----- 1.876 0.730 -0.650 0.108 RESID 155 (H): 1.131 ----- ----- 2.966 -1.659 0.101 RESID 156 (H): -1.876 ----- ----- 1.031 0.280 -0.547 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 99 Average Difference: -0.428 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 91 Average Difference: 0.055 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 100 Average Difference: 0.053 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.649 ppm Count: 106 Average Difference: 0.005 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 4.138 ppm Count: 99 Average Difference: -1.045 +/- 4.025 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 99 Average Difference: -0.066 +/- 0.566 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.204 0.700 RESID 48 (A): CB 19.222 19.222 18.859 0.363 RESID 49 (D): N 119.661 119.661 119.408 0.253 RESID 49 (D): CA 54.277 54.277 54.393 -0.116 RESID 49 (D): CB 41.062 41.062 41.166 -0.104 RESID 49 (D): H 8.462 8.462 7.708 0.754 RESID 51 (L): HA 4.052 4.052 4.266 -0.214 RESID 51 (L): C 178.514 178.514 179.244 -0.730 RESID 51 (L): CA 58.049 58.049 57.030 1.019 RESID 51 (L): CB 41.193 41.193 41.115 0.078 RESID 52 (N): N 113.819 113.819 117.004 -3.185 RESID 52 (N): HA 4.835 4.835 4.642 0.193 RESID 52 (N): C 175.964 175.964 176.441 -0.477 RESID 52 (N): CA 54.096 54.096 55.015 -0.919 RESID 52 (N): CB 38.883 38.883 39.039 -0.157 RESID 52 (N): H 7.853 7.853 7.995 -0.142 RESID 53 (S): N 114.357 114.357 113.316 1.041 RESID 53 (S): CA 59.908 59.908 59.232 0.676 RESID 53 (S): CB 64.395 64.395 63.806 0.589 RESID 53 (S): H 8.023 8.023 7.835 0.188 RESID 54 (F): N 121.037 121.037 120.817 0.220 RESID 54 (F): C 175.522 175.522 176.094 -0.572 RESID 54 (F): CA 58.064 58.064 57.201 0.863 RESID 54 (F): CB 43.053 43.053 43.254 -0.201 RESID 54 (F): H 7.731 7.731 7.684 0.047 RESID 55 (T): N 116.535 116.535 117.778 -1.243 RESID 55 (T): HA 4.654 4.654 4.735 -0.081 RESID 55 (T): C 173.301 173.301 174.048 -0.747 RESID 55 (T): CA 61.420 61.420 60.670 0.750 RESID 55 (T): CB 71.388 71.388 71.846 -0.458 RESID 55 (T): H 8.929 8.929 8.878 0.051 RESID 56 (A): N 129.359 129.359 128.020 1.339 RESID 56 (A): HA 4.315 4.315 3.599 0.716 RESID 56 (A): C 178.305 178.305 177.767 0.538 RESID 56 (A): CA 52.871 52.871 52.048 0.822 RESID 56 (A): CB 19.324 19.324 17.791 1.533 RESID 56 (A): H 8.907 8.907 8.702 0.205 RESID 57 (G): N 106.331 106.331 105.928 0.403 RESID 57 (G): CA 44.611 44.611 44.965 -0.354 RESID 57 (G): H 7.978 7.978 7.525 0.453 RESID 59 (P): HA 4.324 4.324 4.382 -0.058 RESID 59 (P): C 177.466 177.466 177.605 -0.139 RESID 59 (P): CA 64.484 64.484 63.394 1.090 RESID 59 (P): CB 31.735 31.735 31.979 -0.244 RESID 60 (G): N 109.688 109.688 109.859 -0.171 RESID 60 (G): C 173.555 173.555 172.924 0.631 RESID 60 (G): CA 45.541 45.541 44.855 0.686 RESID 60 (G): H 8.402 8.402 8.792 -0.390 RESID 61 (F): N 122.491 122.491 121.615 0.876 RESID 61 (F): C 175.146 175.146 174.730 0.416 RESID 61 (F): CA 58.282 58.282 56.778 1.504 RESID 61 (F): CB 38.699 38.699 41.156 -2.457 RESID 61 (F): H 7.957 7.957 7.515 0.442 RESID 62 (V): N 121.128 121.128 118.082 3.046 RESID 62 (V): HA 5.085 5.085 5.346 -0.261 RESID 62 (V): C 174.937 174.937 174.650 0.287 RESID 62 (V): CA 59.708 59.708 59.526 0.181 RESID 62 (V): CB 36.432 36.432 35.587 0.845 RESID 62 (V): H 7.994 7.994 8.851 -0.857 RESID 63 (L): N 124.386 124.386 122.693 1.693 RESID 63 (L): HA 3.316 3.316 4.214 -0.898 RESID 63 (L): C 175.278 175.278 176.485 -1.207 RESID 63 (L): CA 56.288 56.288 55.317 0.971 RESID 63 (L): CB 44.118 44.118 42.530 1.588 RESID 63 (L): H 7.572 7.572 8.329 -0.757 RESID 64 (D): N 126.746 126.746 129.846 -3.100 RESID 64 (D): C 177.801 177.801 176.506 1.295 RESID 64 (D): CA 51.721 51.721 54.106 -2.385 RESID 64 (D): CB 40.398 40.398 40.216 0.182 RESID 64 (D): H 8.552 8.552 8.397 0.155 RESID 65 (T): C 175.002 175.002 175.523 -0.521 RESID 65 (T): CB 67.919 67.919 68.683 -0.764 RESID 66 (Q): N 120.804 120.804 119.229 1.575 RESID 66 (Q): HA 3.877 3.877 4.198 -0.321 RESID 66 (Q): C 178.901 178.901 176.178 2.723 RESID 66 (Q): CA 59.416 59.416 57.870 1.546 RESID 66 (Q): CB 27.924 27.924 27.720 0.204 RESID 66 (Q): H 8.447 8.447 8.245 0.202 RESID 67 (A): N 121.267 121.267 121.519 -0.252 RESID 67 (A): HA 3.957 3.957 4.323 -0.366 RESID 67 (A): C 176.777 176.777 178.750 -1.973 RESID 67 (A): CA 54.324 54.324 53.646 0.678 RESID 67 (A): CB 18.620 18.620 19.363 -0.743 RESID 67 (A): H 7.791 7.791 7.436 0.355 RESID 68 (S): N 113.339 113.339 114.329 -0.990 RESID 68 (S): HA 4.061 4.061 4.128 -0.067 RESID 68 (S): C 175.875 175.875 176.282 -0.407 RESID 68 (S): CA 62.970 62.970 62.050 0.920 RESID 68 (S): CB 61.330 61.330 63.653 -2.323 RESID 68 (S): H 7.785 7.785 7.919 -0.134 RESID 69 (V): N 125.140 125.140 116.970 8.170 RESID 69 (V): HA 4.076 4.076 4.226 -0.150 RESID 69 (V): C 176.384 176.384 176.787 -0.403 RESID 69 (V): CA 65.731 65.731 64.444 1.287 RESID 69 (V): CB 31.489 31.489 31.606 -0.117 RESID 69 (V): H 8.572 8.572 7.822 0.750 RESID 70 (S): N 116.704 116.704 113.583 3.121 RESID 70 (S): HA 4.229 4.229 4.221 0.008 RESID 70 (S): C 174.101 174.101 175.104 -1.003 RESID 70 (S): CA 61.627 61.627 59.816 1.811 RESID 70 (S): H 7.951 7.951 7.978 -0.027 RESID 71 (N): N 117.576 117.576 117.290 0.286 RESID 71 (N): HA 4.802 4.802 4.695 0.107 RESID 71 (N): C 174.332 174.332 174.841 -0.509 RESID 71 (N): CA 52.439 52.439 52.717 -0.278 RESID 71 (N): CB 40.467 40.467 39.956 0.510 RESID 71 (N): H 7.131 7.131 7.460 -0.329 RESID 72 (G): N 103.925 103.925 105.445 -1.520 RESID 72 (G): C 174.710 174.710 173.487 1.223 RESID 72 (G): CA 44.549 44.549 44.446 0.103 RESID 72 (G): H 7.338 7.338 7.331 0.007 RESID 73 (A): N 124.942 124.942 123.609 1.333 RESID 73 (A): HA 4.172 4.172 4.481 -0.309 RESID 73 (A): C 175.896 175.896 176.049 -0.153 RESID 73 (A): CA 52.673 52.673 51.888 0.785 RESID 73 (A): CB 20.056 20.056 20.137 -0.080 RESID 73 (A): H 8.032 8.032 7.715 0.317 RESID 74 (T): N 113.423 113.423 116.103 -2.680 RESID 74 (T): HA 4.678 4.678 4.582 0.096 RESID 74 (T): C 173.339 173.339 173.222 0.117 RESID 74 (T): CA 61.545 61.545 61.355 0.190 RESID 74 (T): CB 71.319 71.319 71.196 0.123 RESID 74 (T): H 8.530 8.530 8.304 0.226 RESID 75 (F): N 128.180 128.180 130.206 -2.026 RESID 75 (F): HA 4.604 4.604 4.910 -0.306 RESID 75 (F): C 174.623 174.623 174.884 -0.261 RESID 75 (F): CA 57.616 57.616 56.138 1.478 RESID 75 (F): CB 38.675 38.675 38.464 0.211 RESID 75 (F): H 9.146 9.146 9.122 0.024 RESID 76 (L): N 127.849 127.849 125.420 2.429 RESID 76 (L): HA 4.351 4.351 4.479 -0.128 RESID 76 (L): C 176.339 176.339 176.448 -0.109 RESID 76 (L): CA 55.983 55.983 55.575 0.408 RESID 76 (L): CB 42.330 42.330 42.276 0.054 RESID 76 (L): H 8.635 8.635 8.077 0.558 RESID 77 (E): N 115.131 115.131 119.610 -4.479 RESID 77 (E): HA 4.408 4.408 4.417 -0.009 RESID 77 (E): C 174.734 174.734 174.392 0.342 RESID 77 (E): CA 56.353 56.353 55.504 0.849 RESID 77 (E): CB 33.207 33.207 33.151 0.056 RESID 77 (E): H 7.252 7.252 7.499 -0.247 RESID 78 (S): N 118.016 118.016 119.576 -1.560 RESID 78 (S): HA 5.561 5.561 5.163 0.398 RESID 78 (S): C 171.968 171.968 173.160 -1.192 RESID 78 (S): CA 54.061 54.061 54.820 -0.759 RESID 78 (S): CB 64.074 64.074 62.707 1.367 RESID 78 (S): H 9.033 9.033 8.699 0.334 RESID 79 (P): CA 62.600 62.600 63.724 -1.124 RESID 79 (P): CB 32.410 32.410 31.936 0.473 RESID 80 (T): N 118.079 118.079 112.136 5.943 RESID 80 (T): HA 4.342 4.342 3.801 0.541 RESID 80 (T): C 174.494 174.494 174.321 0.173 RESID 80 (T): CA 61.453 61.453 62.819 -1.366 RESID 80 (T): CB 67.797 67.797 68.209 -0.412 RESID 80 (T): H 8.670 8.670 7.839 0.831 RESID 81 (V): N 117.395 117.395 113.415 3.980 RESID 81 (V): HA 4.607 4.607 3.935 0.672 RESID 81 (V): C 175.518 175.518 176.337 -0.819 RESID 81 (V): CA 59.114 59.114 62.014 -2.901 RESID 81 (V): CB 34.595 34.595 32.429 2.166 RESID 81 (V): H 7.448 7.448 7.396 0.052 RESID 82 (R): N 117.852 117.852 119.756 -1.904 RESID 82 (R): HA 4.521 4.521 4.520 0.001 RESID 82 (R): C 176.992 176.992 175.746 1.246 RESID 82 (R): CA 56.385 56.385 55.869 0.516 RESID 82 (R): CB 31.602 31.602 30.487 1.115 RESID 82 (R): H 8.710 8.710 8.677 0.033 RESID 83 (R): N 117.035 117.035 118.287 -1.252 RESID 83 (R): HA 5.322 5.322 4.664 0.658 RESID 83 (R): C 177.379 177.379 176.831 0.548 RESID 83 (R): CA 53.684 53.684 54.456 -0.772 RESID 83 (R): CB 33.041 33.041 33.820 -0.779 RESID 83 (R): H 7.292 7.292 7.685 -0.393 RESID 84 (G): N 114.911 114.911 110.376 4.535 RESID 84 (G): C 176.940 176.940 175.287 1.653 RESID 84 (G): CA 48.672 48.672 46.904 1.768 RESID 84 (G): H 9.255 9.255 8.913 0.342 RESID 85 (W): N 121.810 121.810 120.697 1.113 RESID 85 (W): HA 4.167 4.167 4.348 -0.181 RESID 85 (W): C 178.272 178.272 177.438 0.834 RESID 85 (W): CA 60.045 60.045 58.406 1.639 RESID 85 (W): CB 29.217 29.217 29.306 -0.089 RESID 85 (W): H 9.963 9.963 7.820 2.143 RESID 86 (D): N 116.400 116.400 120.793 -4.393 RESID 86 (D): HA 4.393 4.393 4.492 -0.099 RESID 86 (D): C 178.803 178.803 177.784 1.019 RESID 86 (D): CA 57.054 57.054 56.789 0.265 RESID 86 (D): CB 40.733 40.733 40.215 0.518 RESID 86 (D): H 6.934 6.934 7.659 -0.725 RESID 87 (C): N 122.454 122.454 119.157 3.297 RESID 87 (C): HA 4.250 4.250 4.261 -0.011 RESID 87 (C): C 174.956 174.956 176.628 -1.672 RESID 87 (C): CA 57.147 57.147 61.315 -4.168 RESID 87 (C): CB 37.485 37.485 26.224 11.261 RESID 87 (C): H 7.603 7.603 7.471 0.132 RESID 88 (V): N 119.192 119.192 120.587 -1.395 RESID 88 (V): HA 2.458 2.458 3.358 -0.900 RESID 88 (V): C 177.413 177.413 176.498 0.915 RESID 88 (V): CA 66.976 66.976 65.004 1.972 RESID 88 (V): CB 30.242 30.242 31.295 -1.053 RESID 88 (V): H 7.192 7.192 7.157 0.035 RESID 89 (R): N 118.185 118.185 119.386 -1.201 RESID 89 (R): HA 3.680 3.680 3.902 -0.222 RESID 89 (R): C 178.677 178.677 178.008 0.669 RESID 89 (R): CA 59.955 59.955 59.158 0.797 RESID 89 (R): CB 29.791 29.791 29.238 0.553 RESID 89 (R): H 7.971 7.971 7.686 0.285 RESID 90 (A): N 120.815 120.815 122.216 -1.401 RESID 90 (A): HA 4.075 4.075 4.150 -0.075 RESID 90 (A): C 177.416 177.416 178.871 -1.455 RESID 90 (A): CA 54.254 54.254 54.585 -0.331 RESID 90 (A): CB 17.436 17.436 18.186 -0.750 RESID 90 (A): H 7.453 7.453 7.535 -0.082 RESID 91 (C): N 120.380 120.380 116.169 4.211 RESID 91 (C): HA 4.371 4.371 4.193 0.178 RESID 91 (C): C 176.654 176.654 175.968 0.686 RESID 91 (C): CA 57.695 57.695 61.748 -4.053 RESID 91 (C): CB 37.704 37.704 25.193 12.511 RESID 91 (C): H 7.944 7.944 7.503 0.441 RESID 92 (C): N 116.270 116.270 119.066 -2.796 RESID 92 (C): HA 4.404 4.404 4.509 -0.105 RESID 92 (C): C 175.628 175.628 176.595 -0.967 RESID 92 (C): CA 58.706 58.706 61.495 -2.789 RESID 92 (C): CB 42.149 42.149 26.912 15.237 RESID 92 (C): H 8.315 8.315 7.686 0.629 RESID 93 (T): N 107.283 107.283 109.681 -2.398 RESID 93 (T): HA 4.481 4.481 4.245 0.236 RESID 93 (T): C 173.606 173.606 175.503 -1.897 RESID 93 (T): CA 61.402 61.402 64.058 -2.656 RESID 93 (T): CB 69.046 69.046 68.757 0.289 RESID 93 (T): H 7.445 7.445 7.332 0.113 RESID 94 (T): N 121.432 121.432 121.277 0.155 RESID 94 (T): HA 4.398 4.398 4.464 -0.066 RESID 94 (T): C 173.493 173.493 175.141 -1.648 RESID 94 (T): CA 62.726 62.726 62.733 -0.007 RESID 94 (T): CB 69.704 69.704 68.554 1.150 RESID 94 (T): H 7.553 7.553 7.989 -0.436 RESID 95 (Q): N 129.410 129.410 128.381 1.029 RESID 95 (Q): HA 3.944 3.944 4.017 -0.073 RESID 95 (Q): C 176.293 176.293 176.501 -0.208 RESID 95 (Q): CA 58.040 58.040 58.643 -0.603 RESID 95 (Q): CB 28.256 28.256 28.958 -0.702 RESID 95 (Q): H 8.812 8.812 8.949 -0.137 RESID 96 (N): N 115.015 115.015 114.529 0.486 RESID 96 (N): HA 4.199 4.199 4.828 -0.629 RESID 96 (N): C 172.260 172.260 173.712 -1.452 RESID 96 (N): CA 55.567 55.567 53.152 2.415 RESID 96 (N): CB 36.837 36.837 39.095 -2.258 RESID 96 (N): H 8.791 8.791 8.133 0.658 RESID 97 (C): N 115.830 115.830 120.837 -5.007 RESID 97 (C): HA 4.101 4.101 4.486 -0.385 RESID 97 (C): C 175.025 175.025 174.019 1.006 RESID 97 (C): CA 58.148 58.148 59.633 -1.484 RESID 97 (C): CB 43.234 43.234 26.995 16.239 RESID 97 (C): H 7.651 7.651 7.904 -0.253 RESID 98 (N): N 125.148 125.148 125.109 0.039 RESID 98 (N): HA 5.133 5.133 5.064 0.069 RESID 98 (N): C 171.892 171.892 174.097 -2.205 RESID 98 (N): CA 53.194 53.194 53.617 -0.423 RESID 98 (N): CB 39.948 39.948 41.641 -1.693 RESID 98 (N): H 8.736 8.736 8.504 0.232 RESID 99 (L): N 120.898 120.898 121.192 -0.294 RESID 99 (L): C 173.084 173.084 174.010 -0.926 RESID 99 (L): CA 56.120 56.120 53.967 2.153 RESID 99 (L): CB 44.328 44.328 45.393 -1.065 RESID 99 (L): H 8.200 8.200 8.040 0.160 RESID 100 (A): N 128.085 128.085 130.170 -2.085 RESID 100 (A): C 174.938 174.938 175.551 -0.613 RESID 100 (A): CA 49.747 49.747 50.534 -0.787 RESID 100 (A): CB 20.714 20.714 20.489 0.225 RESID 100 (A): H 9.156 9.156 9.187 -0.031 RESID 101 (L): N 128.723 128.723 127.944 0.779 RESID 101 (L): HA 5.142 5.142 5.085 0.057 RESID 101 (L): C 174.379 174.379 175.311 -0.932 RESID 101 (L): CA 53.853 53.853 54.904 -1.051 RESID 101 (L): CB 45.307 45.307 44.300 1.006 RESID 101 (L): H 9.578 9.578 8.747 0.831 RESID 102 (V): N 119.417 119.417 120.692 -1.275 RESID 102 (V): HA 5.528 5.528 5.281 0.247 RESID 102 (V): C 173.660 173.660 174.111 -0.451 RESID 102 (V): CA 58.620 58.620 59.097 -0.478 RESID 102 (V): CB 34.273 34.273 36.093 -1.820 RESID 102 (V): H 9.297 9.297 9.415 -0.118 RESID 103 (E): N 124.427 124.427 124.642 -0.215 RESID 103 (E): HA 3.865 3.865 4.896 -1.031 RESID 103 (E): C 176.319 176.319 175.505 0.814 RESID 103 (E): CA 54.101 54.101 54.778 -0.677 RESID 103 (E): CB 32.201 32.201 31.982 0.219 RESID 103 (E): H 7.749 7.749 8.335 -0.586 RESID 104 (L): N 127.294 127.294 126.010 1.284 RESID 104 (L): HA 4.320 4.320 4.565 -0.245 RESID 104 (L): C 176.593 176.593 177.521 -0.928 RESID 104 (L): CA 56.084 56.084 53.390 2.694 RESID 104 (L): CB 42.391 42.391 42.659 -0.268 RESID 104 (L): H 8.323 8.323 8.415 -0.092 RESID 105 (Q): N 121.361 121.361 115.126 6.235 RESID 105 (Q): C 172.868 172.868 174.460 -1.592 RESID 105 (Q): CA 53.406 53.406 56.513 -3.107 RESID 105 (Q): CB 29.729 29.729 26.289 3.440 RESID 105 (Q): H 8.095 8.095 8.477 -0.382 RESID 106 (P): HA 4.409 4.409 4.321 0.088 RESID 106 (P): C 177.770 177.770 176.597 1.173 RESID 106 (P): CA 64.485 64.485 65.175 -0.690 RESID 106 (P): CB 31.768 31.768 32.126 -0.358 RESID 107 (D): N 116.484 116.484 114.270 2.214 RESID 107 (D): HA 4.440 4.440 4.574 -0.134 RESID 107 (D): C 176.749 176.749 176.220 0.529 RESID 107 (D): CA 55.455 55.455 54.645 0.811 RESID 107 (D): CB 39.888 39.888 40.467 -0.579 RESID 107 (D): H 8.638 8.638 8.299 0.339 RESID 108 (R): N 117.895 117.895 120.746 -2.851 RESID 108 (R): HA 4.490 4.490 4.665 -0.175 RESID 108 (R): C 176.111 176.111 177.393 -1.282 RESID 108 (R): CA 55.265 55.265 54.961 0.304 RESID 108 (R): CB 31.076 31.076 30.346 0.730 RESID 108 (R): H 7.905 7.905 8.015 -0.110 RESID 109 (G): N 108.307 108.307 108.284 0.023 RESID 109 (G): C 173.949 173.949 174.340 -0.391 RESID 109 (G): CA 44.551 44.551 46.074 -1.523 RESID 109 (G): H 7.753 7.753 8.409 -0.656 RESID 110 (E): N 120.035 120.035 123.054 -3.019 RESID 110 (E): HA 4.091 4.091 4.476 -0.385 RESID 110 (E): C 177.045 177.045 176.741 0.304 RESID 110 (E): CA 58.282 58.282 56.048 2.234 RESID 110 (E): CB 29.673 29.673 31.142 -1.469 RESID 110 (E): H 8.509 8.509 8.195 0.314 RESID 111 (D): N 121.160 121.160 122.140 -0.980 RESID 111 (D): HA 4.570 4.570 4.521 0.049 RESID 111 (D): C 175.089 175.089 175.122 -0.033 RESID 111 (D): CA 54.591 54.591 55.857 -1.266 RESID 111 (D): CB 42.432 42.432 41.455 0.977 RESID 111 (D): H 8.916 8.916 8.286 0.630 RESID 112 (A): N 122.130 122.130 117.872 4.258 RESID 112 (A): C 178.120 178.120 175.722 2.398 RESID 112 (A): CA 53.259 53.259 50.284 2.975 RESID 112 (A): CB 19.770 19.770 21.782 -2.011 RESID 112 (A): H 7.361 7.361 7.357 0.004 RESID 113 (I): N 113.780 113.780 113.575 0.205 RESID 113 (I): HA 4.886 4.886 4.884 0.002 RESID 113 (I): C 174.258 174.258 174.884 -0.626 RESID 113 (I): CA 59.512 59.512 59.256 0.256 RESID 113 (I): CB 41.848 41.848 41.809 0.039 RESID 113 (I): H 7.667 7.667 8.431 -0.764 RESID 114 (A): N 122.673 122.673 125.160 -2.487 RESID 114 (A): C 176.984 176.984 176.827 0.157 RESID 114 (A): CA 51.564 51.564 52.811 -1.247 RESID 114 (A): CB 20.582 20.582 19.585 0.997 RESID 114 (A): H 8.904 8.904 8.755 0.149 RESID 115 (A): N 116.486 116.486 118.129 -1.643 RESID 115 (A): HA 4.355 4.355 4.510 -0.155 RESID 115 (A): C 174.138 174.138 174.438 -0.300 RESID 115 (A): CA 52.320 52.320 51.116 1.204 RESID 115 (A): CB 22.983 22.983 21.036 1.947 RESID 115 (A): H 7.182 7.182 7.350 -0.168 RESID 116 (C): N 120.099 120.099 120.365 -0.266 RESID 116 (C): HA 5.331 5.331 5.317 0.014 RESID 116 (C): C 176.609 176.609 172.663 3.946 RESID 116 (C): CA 53.949 53.949 56.582 -2.633 RESID 116 (C): CB 40.384 40.384 28.711 11.673 RESID 116 (C): H 8.298 8.298 8.223 0.075 RESID 117 (F): N 126.406 126.406 125.731 0.675 RESID 117 (F): HA 5.199 5.199 5.220 -0.021 RESID 117 (F): C 173.385 173.385 174.051 -0.666 RESID 117 (F): CA 56.254 56.254 56.142 0.112 RESID 117 (F): CB 41.681 41.681 42.075 -0.394 RESID 117 (F): H 9.712 9.712 9.118 0.594 RESID 118 (L): N 122.119 122.119 123.861 -1.742 RESID 118 (L): HA 5.166 5.166 5.532 -0.366 RESID 118 (L): C 175.097 175.097 176.099 -1.002 RESID 118 (L): CA 53.904 53.904 54.321 -0.417 RESID 118 (L): CB 42.298 42.298 43.632 -1.334 RESID 118 (L): H 8.719 8.719 9.338 -0.619 RESID 119 (I): N 125.324 125.324 122.718 2.606 RESID 119 (I): HA 4.877 4.877 5.001 -0.124 RESID 119 (I): C 173.825 173.825 175.579 -1.754 RESID 119 (I): CA 59.107 59.107 59.827 -0.720 RESID 119 (I): CB 41.510 41.510 42.103 -0.594 RESID 119 (I): H 8.986 8.986 8.987 -0.001 RESID 120 (N): N 121.534 121.534 124.046 -2.512 RESID 120 (N): HA 5.390 5.390 4.786 0.604 RESID 120 (N): C 176.098 176.098 175.760 0.338 RESID 120 (N): CA 51.457 51.457 55.002 -3.545 RESID 120 (N): CB 39.918 39.918 38.799 1.119 RESID 120 (N): H 8.694 8.694 9.016 -0.322 RESID 121 (C): N 122.779 122.779 115.292 7.487 RESID 121 (C): HA 4.483 4.483 4.034 0.449 RESID 121 (C): C 173.195 173.195 173.632 -0.437 RESID 121 (C): CA 55.764 55.764 59.978 -4.214 RESID 121 (C): CB 41.707 41.707 25.375 16.331 RESID 121 (C): H 10.668 10.668 8.464 2.204 RESID 122 (L): N 121.063 121.063 117.911 3.152 RESID 122 (L): HA 5.365 5.365 5.526 -0.161 RESID 122 (L): C 176.743 176.743 176.054 0.689 RESID 122 (L): CA 53.664 53.664 53.174 0.490 RESID 122 (L): CB 44.234 44.234 44.978 -0.744 RESID 122 (L): H 8.256 8.256 7.378 0.878 RESID 123 (Y): N 123.081 123.081 124.091 -1.010 RESID 123 (Y): HA 4.043 4.043 4.756 -0.713 RESID 123 (Y): C 173.633 173.633 174.901 -1.268 RESID 123 (Y): CA 57.888 57.888 58.053 -0.165 RESID 123 (Y): CB 41.081 41.081 41.778 -0.697 RESID 123 (Y): H 8.990 8.990 8.911 0.079 RESID 124 (E): N 128.742 128.742 126.179 2.563 RESID 124 (E): HA 3.550 3.550 3.715 -0.165 RESID 124 (E): C 174.835 174.835 175.534 -0.699 RESID 124 (E): CA 57.632 57.632 57.449 0.183 RESID 124 (E): CB 26.895 26.895 27.310 -0.415 RESID 124 (E): H 9.135 9.135 8.745 0.390 RESID 125 (Q): N 108.066 108.066 109.043 -0.977 RESID 125 (Q): HA 3.721 3.721 3.843 -0.122 RESID 125 (Q): C 174.627 174.627 174.544 0.083 RESID 125 (Q): CA 58.039 58.039 57.783 0.256 RESID 125 (Q): CB 27.328 27.328 27.725 -0.397 RESID 125 (Q): H 8.390 8.390 8.422 -0.032 RESID 126 (N): N 118.528 118.528 117.292 1.236 RESID 126 (N): C 173.713 173.713 174.569 -0.856 RESID 126 (N): CA 52.189 52.189 52.621 -0.432 RESID 126 (N): CB 40.801 40.801 39.803 0.998 RESID 126 (N): H 8.092 8.092 7.898 0.194 RESID 127 (F): N 124.680 124.680 122.529 2.151 RESID 127 (F): HA 5.037 5.037 4.811 0.226 RESID 127 (F): C 177.125 177.125 176.551 0.574 RESID 127 (F): CA 58.413 58.413 57.873 0.539 RESID 127 (F): CB 39.244 39.244 38.493 0.751 RESID 127 (F): H 9.026 9.026 8.871 0.155 RESID 128 (V): N 119.455 119.455 119.519 -0.064 RESID 128 (V): C 175.886 175.886 175.737 0.149 RESID 128 (V): CA 60.919 60.919 61.639 -0.720 RESID 128 (V): CB 33.194 33.194 31.406 1.788 RESID 128 (V): H 8.364 8.364 7.640 0.724 RESID 129 (C): N 116.130 116.130 120.532 -4.402 RESID 129 (C): HA 3.477 3.477 3.910 -0.433 RESID 129 (C): C 170.569 170.569 174.643 -4.074 RESID 129 (C): CA 56.150 56.150 60.450 -4.300 RESID 129 (C): CB 44.617 44.617 26.644 17.973 RESID 129 (C): H 5.390 5.390 7.316 -1.926 RESID 130 (K): N 120.071 120.071 123.371 -3.300 RESID 130 (K): HA 4.561 4.561 4.568 -0.007 RESID 130 (K): C 176.853 176.853 174.851 2.002 RESID 130 (K): CA 53.887 53.887 54.340 -0.453 RESID 130 (K): CB 35.642 35.642 34.070 1.572 RESID 130 (K): H 8.066 8.066 8.749 -0.683 RESID 131 (F): N 118.415 118.415 120.154 -1.739 RESID 131 (F): HA 4.607 4.607 5.498 -0.891 RESID 131 (F): C 174.013 174.013 175.201 -1.188 RESID 131 (F): CA 57.711 57.711 56.532 1.179 RESID 131 (F): CB 44.080 44.080 43.792 0.288 RESID 131 (F): H 8.714 8.714 8.475 0.239 RESID 132 (A): N 124.209 124.209 123.171 1.038 RESID 132 (A): HA 4.617 4.617 5.081 -0.464 RESID 132 (A): C 174.352 174.352 174.404 -0.052 RESID 132 (A): CA 51.441 51.441 49.400 2.041 RESID 132 (A): CB 20.464 20.464 20.828 -0.363 RESID 132 (A): H 9.295 9.295 8.888 0.407 RESID 133 (P): HA 4.883 4.883 5.372 -0.488 RESID 133 (P): C 173.923 173.923 176.629 -2.706 RESID 133 (P): CA 63.071 63.071 62.760 0.311 RESID 133 (P): CB 31.603 31.603 32.347 -0.744 RESID 134 (R): N 126.071 126.071 123.907 2.164 RESID 134 (R): HA 4.255 4.255 4.845 -0.590 RESID 134 (R): C 177.065 177.065 174.770 2.295 RESID 134 (R): CA 57.164 57.164 54.554 2.610 RESID 134 (R): CB 32.183 32.183 32.874 -0.691 RESID 134 (R): H 8.672 8.672 8.517 0.155 RESID 135 (E): N 125.683 125.683 119.330 6.353 RESID 135 (E): HA 4.353 4.353 4.439 -0.086 RESID 135 (E): C 178.081 178.081 175.842 2.239 RESID 135 (E): CA 57.651 57.651 55.903 1.748 RESID 135 (E): CB 29.996 29.996 31.445 -1.449 RESID 135 (E): H 8.603 8.603 8.497 0.106 RESID 136 (G): N 110.031 110.031 107.593 2.438 RESID 136 (G): C 173.079 173.079 172.356 0.723 RESID 136 (G): CA 45.778 45.778 45.425 0.353 RESID 136 (G): H 9.036 9.036 8.552 0.484 RESID 137 (F): HA 5.675 5.675 5.680 -0.005 RESID 137 (F): C 174.936 174.936 174.886 0.050 RESID 137 (F): CA 56.084 56.084 56.228 -0.144 RESID 137 (F): CB 44.696 44.696 42.407 2.289 RESID 138 (I): N 117.417 117.417 114.261 3.156 RESID 138 (I): HA 4.507 4.507 4.651 -0.144 RESID 138 (I): C 173.858 173.858 173.482 0.376 RESID 138 (I): CA 60.620 60.620 60.343 0.278 RESID 138 (I): CB 42.597 42.597 41.595 1.002 RESID 138 (I): H 8.777 8.777 8.857 -0.080 RESID 139 (N): N 117.201 117.201 117.073 0.128 RESID 139 (N): HA 6.059 6.059 5.420 0.639 RESID 139 (N): C 173.721 173.721 173.982 -0.261 RESID 139 (N): CA 50.230 50.230 51.913 -1.683 RESID 139 (N): CB 43.861 43.861 41.972 1.889 RESID 139 (N): H 8.872 8.872 8.124 0.748 RESID 140 (Y): N 123.991 123.991 120.427 3.564 RESID 140 (Y): HA 5.178 5.178 4.662 0.516 RESID 140 (Y): C 174.791 174.791 175.911 -1.120 RESID 140 (Y): CA 57.072 57.072 59.106 -2.034 RESID 140 (Y): CB 41.670 41.670 39.025 2.645 RESID 140 (Y): H 9.526 9.526 8.732 0.794 RESID 141 (L): N 122.779 122.779 123.518 -0.739 RESID 141 (L): C 175.404 175.404 177.756 -2.352 RESID 141 (L): CA 55.103 55.103 52.910 2.193 RESID 141 (L): CB 45.161 45.161 44.965 0.196 RESID 141 (L): H 9.010 9.010 9.060 -0.050 RESID 142 (T): N 113.189 113.189 112.943 0.246 RESID 142 (T): HA 4.061 4.061 4.232 -0.171 RESID 142 (T): C 175.940 175.940 176.237 -0.297 RESID 142 (T): CA 61.389 61.389 60.386 1.003 RESID 142 (T): CB 69.779 69.779 70.336 -0.557 RESID 142 (T): H 7.737 7.737 8.157 -0.420 RESID 143 (R): N 120.975 120.975 120.635 0.340 RESID 143 (R): HA 3.938 3.938 4.016 -0.078 RESID 143 (R): C 178.690 178.690 178.066 0.624 RESID 143 (R): CA 59.748 59.748 58.609 1.139 RESID 143 (R): CB 30.145 30.145 29.132 1.013 RESID 143 (R): H 8.149 8.149 8.217 -0.068 RESID 144 (E): N 116.997 116.997 118.361 -1.364 RESID 144 (E): HA 4.109 4.109 4.283 -0.174 RESID 144 (E): C 178.442 178.442 178.110 0.332 RESID 144 (E): CA 59.863 59.863 58.872 0.991 RESID 144 (E): CB 29.582 29.582 29.938 -0.355 RESID 144 (E): H 8.622 8.622 7.686 0.936 RESID 145 (V): N 111.213 111.213 116.805 -5.592 RESID 145 (V): HA 4.411 4.411 4.092 0.319 RESID 145 (V): C 176.965 176.965 177.085 -0.120 RESID 145 (V): CA 62.594 62.594 63.664 -1.070 RESID 145 (V): CB 32.082 32.082 31.578 0.504 RESID 145 (V): H 7.227 7.227 7.577 -0.350 RESID 146 (Y): N 123.512 123.512 122.350 1.162 RESID 146 (Y): HA 3.880 3.880 4.046 -0.166 RESID 146 (Y): C 176.377 176.377 176.811 -0.434 RESID 146 (Y): CA 62.537 62.537 62.654 -0.117 RESID 146 (Y): CB 38.339 38.339 38.590 -0.251 RESID 146 (Y): H 8.492 8.492 8.899 -0.407 RESID 147 (R): N 116.680 116.680 117.672 -0.992 RESID 147 (R): HA 3.814 3.814 3.872 -0.058 RESID 147 (R): C 178.858 178.858 177.907 0.951 RESID 147 (R): CA 59.696 59.696 59.363 0.333 RESID 147 (R): CB 29.665 29.665 29.642 0.023 RESID 147 (R): H 8.053 8.053 8.393 -0.340 RESID 148 (S): N 115.306 115.306 113.708 1.598 RESID 148 (S): HA 3.998 3.998 4.476 -0.478 RESID 148 (S): C 175.786 175.786 176.353 -0.567 RESID 148 (S): CA 62.006 62.006 60.076 1.930 RESID 148 (S): H 7.139 7.139 7.363 -0.224 RESID 149 (Y): N 123.207 123.207 123.928 -0.721 RESID 149 (Y): C 175.831 175.831 176.813 -0.982 RESID 149 (Y): CA 60.600 60.600 61.161 -0.561 RESID 149 (Y): CB 38.781 38.781 38.355 0.426 RESID 149 (Y): H 7.253 7.253 8.006 -0.753 RESID 150 (R): N 118.708 118.708 115.359 3.349 RESID 150 (R): HA 3.346 3.346 3.791 -0.445 RESID 150 (R): C 177.644 177.644 178.216 -0.572 RESID 150 (R): CA 57.323 57.323 56.641 0.682 RESID 150 (R): CB 28.854 28.854 29.146 -0.292 RESID 150 (R): H 8.441 8.441 7.614 0.827 RESID 151 (Q): N 116.551 116.551 115.618 0.933 RESID 151 (Q): HA 3.957 3.957 3.908 0.049 RESID 151 (Q): C 177.987 177.987 176.575 1.412 RESID 151 (Q): CA 58.341 58.341 57.279 1.062 RESID 151 (Q): CB 28.464 28.464 29.112 -0.648 RESID 151 (Q): H 7.332 7.332 7.335 -0.003 RESID 152 (L): N 118.877 118.877 114.515 4.362 RESID 152 (L): HA 4.179 4.179 4.468 -0.289 RESID 152 (L): C 179.070 179.070 177.314 1.756 RESID 152 (L): CA 57.082 57.082 56.199 0.883 RESID 152 (L): CB 41.688 41.688 42.297 -0.609 RESID 152 (L): H 7.106 7.106 7.068 0.038 RESID 153 (V): N 119.076 119.076 113.291 5.785 RESID 153 (V): HA 2.860 2.860 3.875 -1.015 RESID 153 (V): C 177.421 177.421 175.827 1.594 RESID 153 (V): CA 64.583 64.583 61.982 2.601 RESID 153 (V): CB 31.518 31.518 32.606 -1.088 RESID 153 (V): H 7.427 7.427 7.188 0.239 RESID 154 (D): N 119.888 119.888 120.947 -1.059 RESID 154 (D): C 177.422 177.422 175.440 1.982 RESID 154 (D): CA 56.071 56.071 53.425 2.646 RESID 154 (D): CB 40.349 40.349 43.872 -3.523 RESID 154 (D): H 7.930 7.930 7.340 0.590 RESID 155 (H): N 117.821 117.821 118.802 -0.981 RESID 155 (H): CA 57.756 57.756 57.011 0.745 RESID 155 (H): CB 30.180 30.180 30.387 -0.207 RESID 155 (H): H 7.680 7.680 8.547 -0.867 RESID 156 (H): N 119.180 119.180 117.731 1.449 RESID 156 (H): CA 57.931 57.931 55.659 2.272 RESID 156 (H): CB 30.300 30.300 31.884 -1.584 RESID 156 (H): H 7.868 7.868 7.653 0.215 N HA C CA CB H RESID 49 (D): 0.253 ----- ----- -0.116 -0.104 0.754 RESID 51 (L): ----- -0.214 -0.730 1.019 0.078 ----- RESID 52 (N): -3.185 0.193 -0.477 -0.919 -0.157 -0.142 RESID 53 (S): 1.041 ----- ----- 0.676 0.589 0.188 RESID 54 (F): 0.220 ----- -0.572 0.863 -0.201 0.047 RESID 55 (T): -1.243 -0.081 -0.747 0.750 -0.458 0.051 RESID 56 (A): 1.339 0.716 0.538 0.822 1.533 0.205 RESID 57 (G): 0.403 ----- ----- -0.354 ----- 0.453 RESID 59 (P): ----- -0.058 -0.139 1.090 -0.244 ----- RESID 60 (G): -0.171 ----- 0.631 0.686 ----- -0.390 RESID 61 (F): 0.876 ----- 0.416 1.504 -2.457 0.442 RESID 62 (V): 3.046 -0.261 0.287 0.181 0.845 -0.857 RESID 63 (L): 1.693 -0.898 -1.207 0.971 1.588 -0.757 RESID 64 (D): -3.100 ----- 1.295 -2.385 0.182 0.155 RESID 65 (T): ----- ----- -0.521 ----- -0.764 ----- RESID 66 (Q): 1.575 -0.321 2.723 1.546 0.204 0.202 RESID 67 (A): -0.252 -0.366 -1.973 0.678 -0.743 0.355 RESID 68 (S): -0.990 -0.067 -0.407 0.920 -2.323 -0.134 RESID 69 (V): 8.170 -0.150 -0.403 1.287 -0.117 0.750 RESID 70 (S): 3.121 0.008 -1.003 1.811 ----- -0.027 RESID 71 (N): 0.286 0.107 -0.509 -0.278 0.510 -0.329 RESID 72 (G): -1.520 ----- 1.223 0.103 ----- 0.007 RESID 73 (A): 1.333 -0.309 -0.153 0.785 -0.080 0.317 RESID 74 (T): -2.680 0.096 0.117 0.190 0.123 0.226 RESID 75 (F): -2.026 -0.306 -0.261 1.478 0.211 0.024 RESID 76 (L): 2.429 -0.128 -0.109 0.408 0.054 0.558 RESID 77 (E): -4.479 -0.009 0.342 0.849 0.056 -0.247 RESID 78 (S): -1.560 0.398 -1.192 -0.759 1.367 0.334 RESID 79 (P): ----- ----- ----- -1.124 0.473 ----- RESID 80 (T): 5.943 0.541 0.173 -1.366 -0.412 0.831 RESID 81 (V): 3.980 0.672 -0.819 -2.901 2.166 0.052 RESID 82 (R): -1.904 0.001 1.246 0.516 1.115 0.033 RESID 83 (R): -1.252 0.658 0.548 -0.772 -0.779 -0.393 RESID 84 (G): 4.535 ----- 1.653 1.768 ----- 0.342 RESID 85 (W): 1.113 -0.181 0.834 1.639 -0.089 2.143 RESID 86 (D): -4.393 -0.099 1.019 0.265 0.518 -0.725 RESID 87 (C): 3.297 -0.011 -1.672 -4.168 11.261 0.132 RESID 88 (V): -1.395 -0.900 0.915 1.972 -1.053 0.035 RESID 89 (R): -1.201 -0.222 0.669 0.797 0.553 0.285 RESID 90 (A): -1.401 -0.075 -1.455 -0.331 -0.750 -0.082 RESID 91 (C): 4.211 0.178 0.686 -4.053 12.511 0.441 RESID 92 (C): -2.796 -0.105 -0.967 -2.789 15.237 0.629 RESID 93 (T): -2.398 0.236 -1.897 -2.656 0.289 0.113 RESID 94 (T): 0.155 -0.066 -1.648 -0.007 1.150 -0.436 RESID 95 (Q): 1.029 -0.073 -0.208 -0.603 -0.702 -0.137 RESID 96 (N): 0.486 -0.629 -1.452 2.415 -2.258 0.658 RESID 97 (C): -5.007 -0.385 1.006 -1.484 16.239 -0.253 RESID 98 (N): 0.039 0.069 -2.205 -0.423 -1.693 0.232 RESID 99 (L): -0.294 ----- -0.926 2.153 -1.065 0.160 RESID 100 (A): -2.085 ----- -0.613 -0.787 0.225 -0.031 RESID 101 (L): 0.779 0.057 -0.932 -1.051 1.006 0.831 RESID 102 (V): -1.275 0.247 -0.451 -0.478 -1.820 -0.118 RESID 103 (E): -0.215 -1.031 0.814 -0.677 0.219 -0.586 RESID 104 (L): 1.284 -0.245 -0.928 2.694 -0.268 -0.092 RESID 105 (Q): 6.235 ----- -1.592 -3.107 3.440 -0.382 RESID 106 (P): ----- 0.088 1.173 -0.690 -0.358 ----- RESID 107 (D): 2.214 -0.134 0.529 0.811 -0.579 0.339 RESID 108 (R): -2.851 -0.175 -1.282 0.304 0.730 -0.110 RESID 109 (G): 0.023 ----- -0.391 -1.523 ----- -0.656 RESID 110 (E): -3.019 -0.385 0.304 2.234 -1.469 0.314 RESID 111 (D): -0.980 0.049 -0.033 -1.266 0.977 0.630 RESID 112 (A): 4.258 ----- 2.398 2.975 -2.011 0.004 RESID 113 (I): 0.205 0.002 -0.626 0.256 0.039 -0.764 RESID 114 (A): -2.487 ----- 0.157 -1.247 0.997 0.149 RESID 115 (A): -1.643 -0.155 -0.300 1.204 1.947 -0.168 RESID 116 (C): -0.266 0.014 3.946 -2.633 11.673 0.075 RESID 117 (F): 0.675 -0.021 -0.666 0.112 -0.394 0.594 RESID 118 (L): -1.742 -0.366 -1.002 -0.417 -1.334 -0.619 RESID 119 (I): 2.606 -0.124 -1.754 -0.720 -0.594 -0.001 RESID 120 (N): -2.512 0.604 0.338 -3.545 1.119 -0.322 RESID 121 (C): 7.487 0.449 -0.437 -4.214 16.331 2.204 RESID 122 (L): 3.152 -0.161 0.689 0.490 -0.744 0.878 RESID 123 (Y): -1.010 -0.713 -1.268 -0.165 -0.697 0.079 RESID 124 (E): 2.563 -0.165 -0.699 0.183 -0.415 0.390 RESID 125 (Q): -0.977 -0.122 0.083 0.256 -0.397 -0.032 RESID 126 (N): 1.236 ----- -0.856 -0.432 0.998 0.194 RESID 127 (F): 2.151 0.226 0.574 0.539 0.751 0.155 RESID 128 (V): -0.064 ----- 0.149 -0.720 1.788 0.724 RESID 129 (C): -4.402 -0.433 -4.074 -4.300 17.973 -1.926 RESID 130 (K): -3.300 -0.007 2.002 -0.453 1.572 -0.683 RESID 131 (F): -1.739 -0.891 -1.188 1.179 0.288 0.239 RESID 132 (A): 1.038 -0.464 -0.052 2.041 -0.363 0.407 RESID 133 (P): ----- -0.488 -2.706 0.311 -0.744 ----- RESID 134 (R): 2.164 -0.590 2.295 2.610 -0.691 0.155 RESID 135 (E): 6.353 -0.086 2.239 1.748 -1.449 0.106 RESID 136 (G): 2.438 ----- 0.723 0.353 ----- 0.484 RESID 137 (F): ----- -0.005 0.050 -0.144 2.289 ----- RESID 138 (I): 3.156 -0.144 0.376 0.278 1.002 -0.080 RESID 139 (N): 0.128 0.639 -0.261 -1.683 1.889 0.748 RESID 140 (Y): 3.564 0.516 -1.120 -2.034 2.645 0.794 RESID 141 (L): -0.739 ----- -2.352 2.193 0.196 -0.050 RESID 142 (T): 0.246 -0.171 -0.297 1.003 -0.557 -0.420 RESID 143 (R): 0.340 -0.078 0.624 1.139 1.013 -0.068 RESID 144 (E): -1.364 -0.174 0.332 0.991 -0.355 0.936 RESID 145 (V): -5.592 0.319 -0.120 -1.070 0.504 -0.350 RESID 146 (Y): 1.162 -0.166 -0.434 -0.117 -0.251 -0.407 RESID 147 (R): -0.992 -0.058 0.951 0.333 0.023 -0.340 RESID 148 (S): 1.598 -0.478 -0.567 1.930 ----- -0.224 RESID 149 (Y): -0.721 ----- -0.982 -0.561 0.426 -0.753 RESID 150 (R): 3.349 -0.445 -0.572 0.682 -0.292 0.827 RESID 151 (Q): 0.933 0.049 1.412 1.062 -0.648 -0.003 RESID 152 (L): 4.362 -0.289 1.756 0.883 -0.609 0.038 RESID 153 (V): 5.785 -1.015 1.594 2.601 -1.088 0.239 RESID 154 (D): -1.059 ----- 1.982 2.646 -3.523 0.590 RESID 155 (H): -0.981 ----- ----- 0.745 -0.207 -0.867 RESID 156 (H): 1.449 ----- ----- 2.272 -1.584 0.215 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 99 Average Difference: -0.386 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 91 Average Difference: 0.045 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 100 Average Difference: 0.084 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.598 ppm Count: 106 Average Difference: -0.079 +/- 1.604 ppm DATA CS_STAT_INFO CB RMS: 4.054 ppm Count: 99 Average Difference: -1.024 +/- 3.943 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 99 Average Difference: -0.096 +/- 0.559 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 53.040 -0.136 RESID 48 (A): CB 19.222 19.222 18.974 0.248 RESID 49 (D): N 119.661 119.661 116.215 3.446 RESID 49 (D): CA 54.277 54.277 54.261 0.016 RESID 49 (D): CB 41.062 41.062 38.750 2.312 RESID 49 (D): H 8.462 8.462 8.373 0.089 RESID 51 (L): HA 4.052 4.052 3.953 0.099 RESID 51 (L): C 178.514 178.514 178.608 -0.094 RESID 51 (L): CA 58.049 58.049 57.088 0.961 RESID 51 (L): CB 41.193 41.193 40.732 0.461 RESID 52 (N): N 113.819 113.819 119.016 -5.197 RESID 52 (N): HA 4.835 4.835 4.515 0.320 RESID 52 (N): C 175.964 175.964 176.033 -0.069 RESID 52 (N): CA 54.096 54.096 55.200 -1.104 RESID 52 (N): CB 38.883 38.883 38.831 0.052 RESID 52 (N): H 7.853 7.853 8.273 -0.420 RESID 53 (S): N 114.357 114.357 113.298 1.059 RESID 53 (S): CA 59.908 59.908 59.628 0.280 RESID 53 (S): CB 64.395 64.395 63.493 0.902 RESID 53 (S): H 8.023 8.023 8.535 -0.512 RESID 54 (F): N 121.037 121.037 119.100 1.937 RESID 54 (F): C 175.522 175.522 175.720 -0.198 RESID 54 (F): CA 58.064 58.064 56.839 1.225 RESID 54 (F): CB 43.053 43.053 43.527 -0.474 RESID 54 (F): H 7.731 7.731 7.773 -0.042 RESID 55 (T): N 116.535 116.535 118.489 -1.954 RESID 55 (T): HA 4.654 4.654 4.693 -0.039 RESID 55 (T): C 173.301 173.301 172.981 0.320 RESID 55 (T): CA 61.420 61.420 61.084 0.336 RESID 55 (T): CB 71.388 71.388 71.436 -0.048 RESID 55 (T): H 8.929 8.929 9.336 -0.407 RESID 56 (A): N 129.359 129.359 128.980 0.379 RESID 56 (A): HA 4.315 4.315 4.173 0.142 RESID 56 (A): C 178.305 178.305 177.198 1.107 RESID 56 (A): CA 52.871 52.871 51.649 1.222 RESID 56 (A): CB 19.324 19.324 19.420 -0.096 RESID 56 (A): H 8.907 8.907 8.613 0.294 RESID 57 (G): N 106.331 106.331 109.124 -2.793 RESID 57 (G): CA 44.611 44.611 43.329 1.282 RESID 57 (G): H 7.978 7.978 8.254 -0.276 RESID 59 (P): HA 4.324 4.324 4.288 0.036 RESID 59 (P): C 177.466 177.466 177.866 -0.400 RESID 59 (P): CA 64.484 64.484 63.146 1.338 RESID 59 (P): CB 31.735 31.735 32.226 -0.491 RESID 60 (G): N 109.688 109.688 109.597 0.091 RESID 60 (G): C 173.555 173.555 173.383 0.172 RESID 60 (G): CA 45.541 45.541 45.132 0.409 RESID 60 (G): H 8.402 8.402 8.410 -0.008 RESID 61 (F): N 122.491 122.491 122.601 -0.110 RESID 61 (F): C 175.146 175.146 174.842 0.304 RESID 61 (F): CA 58.282 58.282 56.799 1.483 RESID 61 (F): CB 38.699 38.699 39.495 -0.796 RESID 61 (F): H 7.957 7.957 7.402 0.555 RESID 62 (V): N 121.128 121.128 119.040 2.088 RESID 62 (V): HA 5.085 5.085 5.547 -0.462 RESID 62 (V): C 174.937 174.937 174.807 0.130 RESID 62 (V): CA 59.708 59.708 58.948 0.760 RESID 62 (V): CB 36.432 36.432 35.826 0.606 RESID 62 (V): H 7.994 7.994 8.673 -0.679 RESID 63 (L): N 124.386 124.386 122.697 1.689 RESID 63 (L): HA 3.316 3.316 4.623 -1.307 RESID 63 (L): C 175.278 175.278 177.115 -1.837 RESID 63 (L): CA 56.288 56.288 55.996 0.292 RESID 63 (L): CB 44.118 44.118 42.678 1.440 RESID 63 (L): H 7.572 7.572 8.745 -1.173 RESID 64 (D): N 126.746 126.746 123.004 3.742 RESID 64 (D): C 177.801 177.801 177.275 0.526 RESID 64 (D): CA 51.721 51.721 54.938 -3.217 RESID 64 (D): CB 40.398 40.398 41.469 -1.071 RESID 64 (D): H 8.552 8.552 8.510 0.042 RESID 65 (T): C 175.002 175.002 175.216 -0.214 RESID 65 (T): CB 67.919 67.919 66.805 1.114 RESID 66 (Q): N 120.804 120.804 120.463 0.341 RESID 66 (Q): HA 3.877 3.877 3.994 -0.117 RESID 66 (Q): C 178.901 178.901 177.599 1.302 RESID 66 (Q): CA 59.416 59.416 58.499 0.917 RESID 66 (Q): CB 27.924 27.924 28.340 -0.416 RESID 66 (Q): H 8.447 8.447 8.244 0.203 RESID 67 (A): N 121.267 121.267 121.619 -0.352 RESID 67 (A): HA 3.957 3.957 4.107 -0.150 RESID 67 (A): C 176.777 176.777 178.466 -1.689 RESID 67 (A): CA 54.324 54.324 54.532 -0.208 RESID 67 (A): CB 18.620 18.620 17.868 0.752 RESID 67 (A): H 7.791 7.791 7.777 0.014 RESID 68 (S): N 113.339 113.339 112.881 0.458 RESID 68 (S): HA 4.061 4.061 4.153 -0.092 RESID 68 (S): C 175.875 175.875 176.584 -0.709 RESID 68 (S): CA 62.970 62.970 60.237 2.733 RESID 68 (S): CB 61.330 61.330 63.005 -1.675 RESID 68 (S): H 7.785 7.785 7.890 -0.105 RESID 69 (V): N 125.140 125.140 117.803 7.337 RESID 69 (V): HA 4.076 4.076 4.228 -0.152 RESID 69 (V): C 176.384 176.384 176.963 -0.579 RESID 69 (V): CA 65.731 65.731 64.449 1.282 RESID 69 (V): CB 31.489 31.489 31.326 0.163 RESID 69 (V): H 8.572 8.572 7.877 0.695 RESID 70 (S): N 116.704 116.704 114.119 2.585 RESID 70 (S): HA 4.229 4.229 4.247 -0.018 RESID 70 (S): C 174.101 174.101 175.526 -1.425 RESID 70 (S): CA 61.627 61.627 59.288 2.339 RESID 70 (S): H 7.951 7.951 7.729 0.222 RESID 71 (N): N 117.576 117.576 117.239 0.337 RESID 71 (N): HA 4.802 4.802 4.662 0.140 RESID 71 (N): C 174.332 174.332 174.844 -0.512 RESID 71 (N): CA 52.439 52.439 52.696 -0.257 RESID 71 (N): CB 40.467 40.467 39.673 0.794 RESID 71 (N): H 7.131 7.131 7.525 -0.394 RESID 72 (G): N 103.925 103.925 105.512 -1.587 RESID 72 (G): C 174.710 174.710 173.593 1.117 RESID 72 (G): CA 44.549 44.549 44.615 -0.066 RESID 72 (G): H 7.338 7.338 7.423 -0.085 RESID 73 (A): N 124.942 124.942 123.561 1.381 RESID 73 (A): HA 4.172 4.172 4.501 -0.329 RESID 73 (A): C 175.896 175.896 176.376 -0.480 RESID 73 (A): CA 52.673 52.673 51.904 0.769 RESID 73 (A): CB 20.056 20.056 20.032 0.024 RESID 73 (A): H 8.032 8.032 7.952 0.080 RESID 74 (T): N 113.423 113.423 116.508 -3.085 RESID 74 (T): HA 4.678 4.678 4.603 0.075 RESID 74 (T): C 173.339 173.339 173.116 0.223 RESID 74 (T): CA 61.545 61.545 61.672 -0.127 RESID 74 (T): CB 71.319 71.319 71.149 0.170 RESID 74 (T): H 8.530 8.530 8.340 0.190 RESID 75 (F): N 128.180 128.180 130.077 -1.897 RESID 75 (F): HA 4.604 4.604 4.870 -0.266 RESID 75 (F): C 174.623 174.623 175.103 -0.480 RESID 75 (F): CA 57.616 57.616 56.542 1.074 RESID 75 (F): CB 38.675 38.675 38.672 0.003 RESID 75 (F): H 9.146 9.146 9.176 -0.030 RESID 76 (L): N 127.849 127.849 126.216 1.633 RESID 76 (L): HA 4.351 4.351 4.672 -0.321 RESID 76 (L): C 176.339 176.339 176.607 -0.268 RESID 76 (L): CA 55.983 55.983 55.585 0.398 RESID 76 (L): CB 42.330 42.330 42.573 -0.243 RESID 76 (L): H 8.635 8.635 8.474 0.161 RESID 77 (E): N 115.131 115.131 120.350 -5.219 RESID 77 (E): HA 4.408 4.408 4.638 -0.230 RESID 77 (E): C 174.734 174.734 174.833 -0.099 RESID 77 (E): CA 56.353 56.353 55.376 0.977 RESID 77 (E): CB 33.207 33.207 32.838 0.369 RESID 77 (E): H 7.252 7.252 7.855 -0.603 RESID 78 (S): N 118.016 118.016 118.857 -0.841 RESID 78 (S): HA 5.561 5.561 5.503 0.058 RESID 78 (S): C 171.968 171.968 172.758 -0.790 RESID 78 (S): CA 54.061 54.061 55.363 -1.302 RESID 78 (S): CB 64.074 64.074 63.586 0.488 RESID 78 (S): H 9.033 9.033 8.697 0.336 RESID 79 (P): CA 62.600 62.600 62.777 -0.177 RESID 79 (P): CB 32.410 32.410 32.733 -0.323 RESID 80 (T): N 118.079 118.079 115.532 2.547 RESID 80 (T): HA 4.342 4.342 4.325 0.017 RESID 80 (T): C 174.494 174.494 174.488 0.006 RESID 80 (T): CA 61.453 61.453 60.734 0.719 RESID 80 (T): CB 67.797 67.797 68.555 -0.758 RESID 80 (T): H 8.670 8.670 8.281 0.389 RESID 81 (V): N 117.395 117.395 118.119 -0.724 RESID 81 (V): HA 4.607 4.607 4.018 0.589 RESID 81 (V): C 175.518 175.518 176.150 -0.632 RESID 81 (V): CA 59.114 59.114 61.842 -2.728 RESID 81 (V): CB 34.595 34.595 32.183 2.412 RESID 81 (V): H 7.448 7.448 7.428 0.020 RESID 82 (R): N 117.852 117.852 120.783 -2.931 RESID 82 (R): HA 4.521 4.521 4.614 -0.093 RESID 82 (R): C 176.992 176.992 175.663 1.329 RESID 82 (R): CA 56.385 56.385 55.480 0.905 RESID 82 (R): CB 31.602 31.602 30.566 1.036 RESID 82 (R): H 8.710 8.710 8.712 -0.002 RESID 83 (R): N 117.035 117.035 118.260 -1.225 RESID 83 (R): HA 5.322 5.322 4.639 0.683 RESID 83 (R): C 177.379 177.379 176.885 0.494 RESID 83 (R): CA 53.684 53.684 54.438 -0.754 RESID 83 (R): CB 33.041 33.041 33.874 -0.833 RESID 83 (R): H 7.292 7.292 7.648 -0.356 RESID 84 (G): N 114.911 114.911 110.567 4.344 RESID 84 (G): C 176.940 176.940 175.199 1.741 RESID 84 (G): CA 48.672 48.672 46.552 2.120 RESID 84 (G): H 9.255 9.255 8.879 0.376 RESID 85 (W): N 121.810 121.810 119.734 2.076 RESID 85 (W): HA 4.167 4.167 4.208 -0.041 RESID 85 (W): C 178.272 178.272 177.477 0.795 RESID 85 (W): CA 60.045 60.045 59.160 0.885 RESID 85 (W): CB 29.217 29.217 29.114 0.103 RESID 85 (W): H 9.963 9.963 7.871 2.092 RESID 86 (D): N 116.400 116.400 120.029 -3.629 RESID 86 (D): HA 4.393 4.393 4.438 -0.045 RESID 86 (D): C 178.803 178.803 178.083 0.720 RESID 86 (D): CA 57.054 57.054 57.041 0.013 RESID 86 (D): CB 40.733 40.733 40.134 0.599 RESID 86 (D): H 6.934 6.934 7.620 -0.686 RESID 87 (C): N 122.454 122.454 119.473 2.981 RESID 87 (C): HA 4.250 4.250 4.237 0.013 RESID 87 (C): C 174.956 174.956 176.585 -1.629 RESID 87 (C): CA 57.147 57.147 60.917 -3.770 RESID 87 (C): CB 37.485 37.485 26.235 11.249 RESID 87 (C): H 7.603 7.603 7.467 0.136 RESID 88 (V): N 119.192 119.192 120.468 -1.276 RESID 88 (V): HA 2.458 2.458 3.212 -0.754 RESID 88 (V): C 177.413 177.413 177.982 -0.569 RESID 88 (V): CA 66.976 66.976 65.741 1.235 RESID 88 (V): CB 30.242 30.242 30.611 -0.369 RESID 88 (V): H 7.192 7.192 7.675 -0.483 RESID 89 (R): N 118.185 118.185 118.817 -0.632 RESID 89 (R): HA 3.680 3.680 3.988 -0.308 RESID 89 (R): C 178.677 178.677 178.115 0.562 RESID 89 (R): CA 59.955 59.955 59.185 0.770 RESID 89 (R): CB 29.791 29.791 29.333 0.458 RESID 89 (R): H 7.971 7.971 8.230 -0.259 RESID 90 (A): N 120.815 120.815 122.629 -1.814 RESID 90 (A): HA 4.075 4.075 4.115 -0.040 RESID 90 (A): C 177.416 177.416 178.868 -1.452 RESID 90 (A): CA 54.254 54.254 54.766 -0.512 RESID 90 (A): CB 17.436 17.436 18.183 -0.747 RESID 90 (A): H 7.453 7.453 7.404 0.049 RESID 91 (C): N 120.380 120.380 115.982 4.398 RESID 91 (C): HA 4.371 4.371 4.272 0.099 RESID 91 (C): C 176.654 176.654 176.014 0.640 RESID 91 (C): CA 57.695 57.695 61.861 -4.166 RESID 91 (C): CB 37.704 37.704 25.278 12.426 RESID 91 (C): H 7.944 7.944 7.497 0.447 RESID 92 (C): N 116.270 116.270 118.080 -1.810 RESID 92 (C): HA 4.404 4.404 4.508 -0.104 RESID 92 (C): C 175.628 175.628 176.461 -0.833 RESID 92 (C): CA 58.706 58.706 60.898 -2.192 RESID 92 (C): CB 42.149 42.149 27.024 15.125 RESID 92 (C): H 8.315 8.315 7.716 0.599 RESID 93 (T): N 107.283 107.283 111.438 -4.155 RESID 93 (T): HA 4.481 4.481 4.305 0.176 RESID 93 (T): C 173.606 173.606 175.535 -1.929 RESID 93 (T): CA 61.402 61.402 63.135 -1.733 RESID 93 (T): CB 69.046 69.046 69.571 -0.525 RESID 93 (T): H 7.445 7.445 7.608 -0.163 RESID 94 (T): N 121.432 121.432 120.833 0.599 RESID 94 (T): HA 4.398 4.398 4.493 -0.095 RESID 94 (T): C 173.493 173.493 174.948 -1.455 RESID 94 (T): CA 62.726 62.726 63.089 -0.363 RESID 94 (T): CB 69.704 69.704 68.741 0.963 RESID 94 (T): H 7.553 7.553 8.025 -0.472 RESID 95 (Q): N 129.410 129.410 127.855 1.555 RESID 95 (Q): HA 3.944 3.944 4.022 -0.078 RESID 95 (Q): C 176.293 176.293 176.021 0.272 RESID 95 (Q): CA 58.040 58.040 58.851 -0.811 RESID 95 (Q): CB 28.256 28.256 28.721 -0.465 RESID 95 (Q): H 8.812 8.812 8.717 0.095 RESID 96 (N): N 115.015 115.015 114.725 0.290 RESID 96 (N): HA 4.199 4.199 4.831 -0.632 RESID 96 (N): C 172.260 172.260 173.951 -1.691 RESID 96 (N): CA 55.567 55.567 52.707 2.860 RESID 96 (N): CB 36.837 36.837 38.696 -1.859 RESID 96 (N): H 8.791 8.791 8.063 0.728 RESID 97 (C): N 115.830 115.830 120.098 -4.268 RESID 97 (C): HA 4.101 4.101 4.512 -0.411 RESID 97 (C): C 175.025 175.025 174.113 0.912 RESID 97 (C): CA 58.148 58.148 59.773 -1.625 RESID 97 (C): CB 43.234 43.234 27.121 16.113 RESID 97 (C): H 7.651 7.651 7.799 -0.148 RESID 98 (N): N 125.148 125.148 125.370 -0.222 RESID 98 (N): HA 5.133 5.133 5.085 0.048 RESID 98 (N): C 171.892 171.892 174.204 -2.312 RESID 98 (N): CA 53.194 53.194 54.050 -0.855 RESID 98 (N): CB 39.948 39.948 41.230 -1.282 RESID 98 (N): H 8.736 8.736 8.466 0.270 RESID 99 (L): N 120.898 120.898 120.245 0.653 RESID 99 (L): C 173.084 173.084 174.010 -0.926 RESID 99 (L): CA 56.120 56.120 53.493 2.627 RESID 99 (L): CB 44.328 44.328 45.928 -1.600 RESID 99 (L): H 8.200 8.200 8.187 0.013 RESID 100 (A): N 128.085 128.085 129.086 -1.001 RESID 100 (A): C 174.938 174.938 175.375 -0.437 RESID 100 (A): CA 49.747 49.747 50.360 -0.613 RESID 100 (A): CB 20.714 20.714 20.426 0.288 RESID 100 (A): H 9.156 9.156 9.352 -0.196 RESID 101 (L): N 128.723 128.723 127.633 1.090 RESID 101 (L): HA 5.142 5.142 5.190 -0.048 RESID 101 (L): C 174.379 174.379 175.147 -0.768 RESID 101 (L): CA 53.853 53.853 53.989 -0.136 RESID 101 (L): CB 45.307 45.307 44.835 0.472 RESID 101 (L): H 9.578 9.578 9.133 0.445 RESID 102 (V): N 119.417 119.417 118.781 0.636 RESID 102 (V): HA 5.528 5.528 5.058 0.470 RESID 102 (V): C 173.660 173.660 174.138 -0.478 RESID 102 (V): CA 58.620 58.620 59.169 -0.549 RESID 102 (V): CB 34.273 34.273 35.846 -1.573 RESID 102 (V): H 9.297 9.297 9.324 -0.027 RESID 103 (E): N 124.427 124.427 123.087 1.340 RESID 103 (E): HA 3.865 3.865 3.764 0.101 RESID 103 (E): C 176.319 176.319 174.481 1.838 RESID 103 (E): CA 54.101 54.101 54.622 -0.521 RESID 103 (E): CB 32.201 32.201 31.209 0.992 RESID 103 (E): H 7.749 7.749 8.256 -0.507 RESID 104 (L): N 127.294 127.294 125.212 2.082 RESID 104 (L): HA 4.320 4.320 4.453 -0.133 RESID 104 (L): C 176.593 176.593 177.108 -0.515 RESID 104 (L): CA 56.084 56.084 53.478 2.606 RESID 104 (L): CB 42.391 42.391 44.336 -1.945 RESID 104 (L): H 8.323 8.323 8.106 0.217 RESID 105 (Q): N 121.361 121.361 117.575 3.786 RESID 105 (Q): C 172.868 172.868 174.265 -1.397 RESID 105 (Q): CA 53.406 53.406 56.116 -2.710 RESID 105 (Q): CB 29.729 29.729 27.981 1.748 RESID 105 (Q): H 8.095 8.095 8.675 -0.580 RESID 106 (P): HA 4.409 4.409 4.461 -0.052 RESID 106 (P): C 177.770 177.770 176.733 1.037 RESID 106 (P): CA 64.485 64.485 64.390 0.095 RESID 106 (P): CB 31.768 31.768 31.995 -0.227 RESID 107 (D): N 116.484 116.484 115.442 1.042 RESID 107 (D): HA 4.440 4.440 4.621 -0.181 RESID 107 (D): C 176.749 176.749 175.928 0.821 RESID 107 (D): CA 55.455 55.455 55.322 0.134 RESID 107 (D): CB 39.888 39.888 41.105 -1.217 RESID 107 (D): H 8.638 8.638 8.400 0.238 RESID 108 (R): N 117.895 117.895 119.682 -1.787 RESID 108 (R): HA 4.490 4.490 4.583 -0.093 RESID 108 (R): C 176.111 176.111 176.953 -0.842 RESID 108 (R): CA 55.265 55.265 55.071 0.194 RESID 108 (R): CB 31.076 31.076 30.963 0.113 RESID 108 (R): H 7.905 7.905 8.139 -0.234 RESID 109 (G): N 108.307 108.307 108.544 -0.237 RESID 109 (G): C 173.949 173.949 174.602 -0.653 RESID 109 (G): CA 44.551 44.551 45.059 -0.509 RESID 109 (G): H 7.753 7.753 8.319 -0.566 RESID 110 (E): N 120.035 120.035 114.622 5.413 RESID 110 (E): HA 4.091 4.091 3.721 0.370 RESID 110 (E): C 177.045 177.045 176.338 0.707 RESID 110 (E): CA 58.282 58.282 58.596 -0.314 RESID 110 (E): CB 29.673 29.673 28.191 1.482 RESID 110 (E): H 8.509 8.509 8.468 0.041 RESID 111 (D): N 121.160 121.160 119.610 1.550 RESID 111 (D): HA 4.570 4.570 4.466 0.104 RESID 111 (D): C 175.089 175.089 175.186 -0.097 RESID 111 (D): CA 54.591 54.591 56.160 -1.569 RESID 111 (D): CB 42.432 42.432 41.229 1.203 RESID 111 (D): H 8.916 8.916 8.489 0.427 RESID 112 (A): N 122.130 122.130 117.603 4.527 RESID 112 (A): C 178.120 178.120 175.757 2.363 RESID 112 (A): CA 53.259 53.259 50.278 2.981 RESID 112 (A): CB 19.770 19.770 21.762 -1.992 RESID 112 (A): H 7.361 7.361 7.329 0.032 RESID 113 (I): N 113.780 113.780 113.967 -0.187 RESID 113 (I): HA 4.886 4.886 4.937 -0.051 RESID 113 (I): C 174.258 174.258 174.762 -0.504 RESID 113 (I): CA 59.512 59.512 59.086 0.426 RESID 113 (I): CB 41.848 41.848 41.803 0.045 RESID 113 (I): H 7.667 7.667 8.404 -0.737 RESID 114 (A): N 122.673 122.673 124.956 -2.283 RESID 114 (A): C 176.984 176.984 176.678 0.306 RESID 114 (A): CA 51.564 51.564 52.639 -1.075 RESID 114 (A): CB 20.582 20.582 19.698 0.884 RESID 114 (A): H 8.904 8.904 8.549 0.355 RESID 115 (A): N 116.486 116.486 116.491 -0.005 RESID 115 (A): HA 4.355 4.355 4.432 -0.077 RESID 115 (A): C 174.138 174.138 174.182 -0.044 RESID 115 (A): CA 52.320 52.320 50.680 1.640 RESID 115 (A): CB 22.983 22.983 21.206 1.777 RESID 115 (A): H 7.182 7.182 7.217 -0.035 RESID 116 (C): N 120.099 120.099 119.508 0.591 RESID 116 (C): HA 5.331 5.331 5.114 0.217 RESID 116 (C): C 176.609 176.609 172.494 4.115 RESID 116 (C): CA 53.949 53.949 56.133 -2.184 RESID 116 (C): CB 40.384 40.384 28.925 11.459 RESID 116 (C): H 8.298 8.298 7.826 0.472 RESID 117 (F): N 126.406 126.406 125.207 1.199 RESID 117 (F): HA 5.199 5.199 5.192 0.007 RESID 117 (F): C 173.385 173.385 174.054 -0.669 RESID 117 (F): CA 56.254 56.254 55.967 0.287 RESID 117 (F): CB 41.681 41.681 41.536 0.145 RESID 117 (F): H 9.712 9.712 9.101 0.611 RESID 118 (L): N 122.119 122.119 124.486 -2.367 RESID 118 (L): HA 5.166 5.166 5.408 -0.242 RESID 118 (L): C 175.097 175.097 175.982 -0.885 RESID 118 (L): CA 53.904 53.904 54.438 -0.534 RESID 118 (L): CB 42.298 42.298 43.538 -1.240 RESID 118 (L): H 8.719 8.719 9.420 -0.701 RESID 119 (I): N 125.324 125.324 122.800 2.524 RESID 119 (I): HA 4.877 4.877 4.911 -0.034 RESID 119 (I): C 173.825 173.825 175.607 -1.782 RESID 119 (I): CA 59.107 59.107 59.940 -0.833 RESID 119 (I): CB 41.510 41.510 42.000 -0.490 RESID 119 (I): H 8.986 8.986 9.047 -0.061 RESID 120 (N): N 121.534 121.534 124.863 -3.329 RESID 120 (N): HA 5.390 5.390 4.810 0.580 RESID 120 (N): C 176.098 176.098 175.910 0.188 RESID 120 (N): CA 51.457 51.457 55.834 -4.377 RESID 120 (N): CB 39.918 39.918 39.187 0.731 RESID 120 (N): H 8.694 8.694 9.089 -0.395 RESID 121 (C): N 122.779 122.779 116.161 6.618 RESID 121 (C): HA 4.483 4.483 4.124 0.359 RESID 121 (C): C 173.195 173.195 173.762 -0.567 RESID 121 (C): CA 55.764 55.764 59.951 -4.187 RESID 121 (C): CB 41.707 41.707 25.406 16.301 RESID 121 (C): H 10.668 10.668 8.614 2.054 RESID 122 (L): N 121.063 121.063 119.205 1.858 RESID 122 (L): HA 5.365 5.365 4.823 0.542 RESID 122 (L): C 176.743 176.743 174.948 1.795 RESID 122 (L): CA 53.664 53.664 53.649 0.015 RESID 122 (L): CB 44.234 44.234 45.051 -0.817 RESID 122 (L): H 8.256 8.256 8.018 0.238 RESID 123 (Y): N 123.081 123.081 122.524 0.557 RESID 123 (Y): HA 4.043 4.043 4.667 -0.624 RESID 123 (Y): C 173.633 173.633 174.917 -1.284 RESID 123 (Y): CA 57.888 57.888 58.090 -0.202 RESID 123 (Y): CB 41.081 41.081 40.428 0.653 RESID 123 (Y): H 8.990 8.990 8.724 0.266 RESID 124 (E): N 128.742 128.742 125.994 2.748 RESID 124 (E): HA 3.550 3.550 3.738 -0.188 RESID 124 (E): C 174.835 174.835 175.550 -0.715 RESID 124 (E): CA 57.632 57.632 57.307 0.325 RESID 124 (E): CB 26.895 26.895 27.110 -0.215 RESID 124 (E): H 9.135 9.135 8.683 0.452 RESID 125 (Q): N 108.066 108.066 112.289 -4.223 RESID 125 (Q): HA 3.721 3.721 4.085 -0.364 RESID 125 (Q): C 174.627 174.627 175.988 -1.361 RESID 125 (Q): CA 58.039 58.039 57.510 0.529 RESID 125 (Q): CB 27.328 27.328 27.550 -0.222 RESID 125 (Q): H 8.390 8.390 8.379 0.011 RESID 126 (N): N 118.528 118.528 117.745 0.783 RESID 126 (N): C 173.713 173.713 175.489 -1.776 RESID 126 (N): CA 52.189 52.189 53.871 -1.682 RESID 126 (N): CB 40.801 40.801 39.022 1.779 RESID 126 (N): H 8.092 8.092 8.051 0.041 RESID 127 (F): N 124.680 124.680 118.079 6.601 RESID 127 (F): HA 5.037 5.037 4.474 0.563 RESID 127 (F): C 177.125 177.125 176.256 0.869 RESID 127 (F): CA 58.413 58.413 58.312 0.101 RESID 127 (F): CB 39.244 39.244 37.920 1.324 RESID 127 (F): H 9.026 9.026 7.915 1.111 RESID 128 (V): N 119.455 119.455 115.451 4.004 RESID 128 (V): C 175.886 175.886 175.726 0.160 RESID 128 (V): CA 60.919 60.919 62.020 -1.101 RESID 128 (V): CB 33.194 33.194 30.220 2.974 RESID 128 (V): H 8.364 8.364 7.736 0.628 RESID 129 (C): N 116.130 116.130 121.159 -5.029 RESID 129 (C): HA 3.477 3.477 3.971 -0.494 RESID 129 (C): C 170.569 170.569 174.411 -3.842 RESID 129 (C): CA 56.150 56.150 59.297 -3.147 RESID 129 (C): CB 44.617 44.617 26.309 18.308 RESID 129 (C): H 5.390 5.390 6.619 -1.229 RESID 130 (K): N 120.071 120.071 125.335 -5.264 RESID 130 (K): HA 4.561 4.561 4.178 0.383 RESID 130 (K): C 176.853 176.853 174.399 2.454 RESID 130 (K): CA 53.887 53.887 53.931 -0.044 RESID 130 (K): CB 35.642 35.642 34.773 0.869 RESID 130 (K): H 8.066 8.066 8.222 -0.156 RESID 131 (F): N 118.415 118.415 119.989 -1.574 RESID 131 (F): HA 4.607 4.607 5.416 -0.809 RESID 131 (F): C 174.013 174.013 175.209 -1.196 RESID 131 (F): CA 57.711 57.711 56.127 1.584 RESID 131 (F): CB 44.080 44.080 43.251 0.829 RESID 131 (F): H 8.714 8.714 8.226 0.488 RESID 132 (A): N 124.209 124.209 122.773 1.436 RESID 132 (A): HA 4.617 4.617 5.004 -0.387 RESID 132 (A): C 174.352 174.352 174.320 0.032 RESID 132 (A): CA 51.441 51.441 49.585 1.856 RESID 132 (A): CB 20.464 20.464 20.820 -0.356 RESID 132 (A): H 9.295 9.295 9.035 0.260 RESID 133 (P): HA 4.883 4.883 5.302 -0.419 RESID 133 (P): C 173.923 173.923 176.488 -2.565 RESID 133 (P): CA 63.071 63.071 62.621 0.450 RESID 133 (P): CB 31.603 31.603 32.292 -0.689 RESID 134 (R): N 126.071 126.071 122.503 3.568 RESID 134 (R): HA 4.255 4.255 4.659 -0.404 RESID 134 (R): C 177.065 177.065 177.649 -0.584 RESID 134 (R): CA 57.164 57.164 54.685 2.479 RESID 134 (R): CB 32.183 32.183 33.544 -1.361 RESID 134 (R): H 8.672 8.672 8.598 0.074 RESID 135 (E): N 125.683 125.683 122.488 3.195 RESID 135 (E): HA 4.353 4.353 4.298 0.055 RESID 135 (E): C 178.081 178.081 177.017 1.064 RESID 135 (E): CA 57.651 57.651 58.218 -0.567 RESID 135 (E): CB 29.996 29.996 29.872 0.124 RESID 135 (E): H 8.603 8.603 9.035 -0.432 RESID 136 (G): N 110.031 110.031 107.123 2.908 RESID 136 (G): C 173.079 173.079 173.574 -0.495 RESID 136 (G): CA 45.778 45.778 45.188 0.591 RESID 136 (G): H 9.036 9.036 8.268 0.768 RESID 137 (F): HA 5.675 5.675 4.525 1.150 RESID 137 (F): C 174.936 174.936 175.253 -0.317 RESID 137 (F): CA 56.084 56.084 58.416 -2.332 RESID 137 (F): CB 44.696 44.696 39.461 5.235 RESID 138 (I): N 117.417 117.417 114.241 3.176 RESID 138 (I): HA 4.507 4.507 4.698 -0.191 RESID 138 (I): C 173.858 173.858 173.448 0.410 RESID 138 (I): CA 60.620 60.620 59.679 0.941 RESID 138 (I): CB 42.597 42.597 41.087 1.510 RESID 138 (I): H 8.777 8.777 7.963 0.814 RESID 139 (N): N 117.201 117.201 116.721 0.480 RESID 139 (N): HA 6.059 6.059 5.483 0.576 RESID 139 (N): C 173.721 173.721 173.743 -0.022 RESID 139 (N): CA 50.230 50.230 51.834 -1.604 RESID 139 (N): CB 43.861 43.861 42.569 1.292 RESID 139 (N): H 8.872 8.872 8.287 0.585 RESID 140 (Y): N 123.991 123.991 118.768 5.223 RESID 140 (Y): HA 5.178 5.178 4.953 0.225 RESID 140 (Y): C 174.791 174.791 175.167 -0.376 RESID 140 (Y): CA 57.072 57.072 57.824 -0.752 RESID 140 (Y): CB 41.670 41.670 40.179 1.491 RESID 140 (Y): H 9.526 9.526 9.044 0.482 RESID 141 (L): N 122.779 122.779 120.695 2.084 RESID 141 (L): C 175.404 175.404 177.573 -2.169 RESID 141 (L): CA 55.103 55.103 52.813 2.289 RESID 141 (L): CB 45.161 45.161 46.093 -0.932 RESID 141 (L): H 9.010 9.010 9.070 -0.060 RESID 142 (T): N 113.189 113.189 113.091 0.098 RESID 142 (T): HA 4.061 4.061 4.309 -0.248 RESID 142 (T): C 175.940 175.940 176.341 -0.401 RESID 142 (T): CA 61.389 61.389 60.776 0.613 RESID 142 (T): CB 69.779 69.779 70.295 -0.516 RESID 142 (T): H 7.737 7.737 8.287 -0.550 RESID 143 (R): N 120.975 120.975 120.959 0.016 RESID 143 (R): HA 3.938 3.938 3.979 -0.041 RESID 143 (R): C 178.690 178.690 176.986 1.704 RESID 143 (R): CA 59.748 59.748 58.491 1.257 RESID 143 (R): CB 30.145 30.145 29.257 0.888 RESID 143 (R): H 8.149 8.149 8.443 -0.294 RESID 144 (E): N 116.997 116.997 117.969 -0.972 RESID 144 (E): HA 4.109 4.109 4.302 -0.193 RESID 144 (E): C 178.442 178.442 177.625 0.817 RESID 144 (E): CA 59.863 59.863 58.109 1.754 RESID 144 (E): CB 29.582 29.582 29.760 -0.178 RESID 144 (E): H 8.622 8.622 7.482 1.140 RESID 145 (V): N 111.213 111.213 118.480 -7.267 RESID 145 (V): HA 4.411 4.411 3.877 0.534 RESID 145 (V): C 176.965 176.965 176.340 0.625 RESID 145 (V): CA 62.594 62.594 62.501 0.093 RESID 145 (V): CB 32.082 32.082 32.627 -0.545 RESID 145 (V): H 7.227 7.227 7.521 -0.294 RESID 146 (Y): N 123.512 123.512 121.690 1.822 RESID 146 (Y): HA 3.880 3.880 4.032 -0.152 RESID 146 (Y): C 176.377 176.377 176.948 -0.571 RESID 146 (Y): CA 62.537 62.537 61.822 0.715 RESID 146 (Y): CB 38.339 38.339 38.453 -0.114 RESID 146 (Y): H 8.492 8.492 8.665 -0.173 RESID 147 (R): N 116.680 116.680 117.475 -0.795 RESID 147 (R): HA 3.814 3.814 3.755 0.059 RESID 147 (R): C 178.858 178.858 177.963 0.895 RESID 147 (R): CA 59.696 59.696 59.952 -0.256 RESID 147 (R): CB 29.665 29.665 29.755 -0.090 RESID 147 (R): H 8.053 8.053 8.651 -0.598 RESID 148 (S): N 115.306 115.306 114.885 0.421 RESID 148 (S): HA 3.998 3.998 4.403 -0.405 RESID 148 (S): C 175.786 175.786 175.889 -0.103 RESID 148 (S): CA 62.006 62.006 60.828 1.178 RESID 148 (S): H 7.139 7.139 7.481 -0.342 RESID 149 (Y): N 123.207 123.207 122.349 0.858 RESID 149 (Y): C 175.831 175.831 177.857 -2.026 RESID 149 (Y): CA 60.600 60.600 61.478 -0.878 RESID 149 (Y): CB 38.781 38.781 38.499 0.282 RESID 149 (Y): H 7.253 7.253 7.344 -0.091 RESID 150 (R): N 118.708 118.708 117.038 1.670 RESID 150 (R): HA 3.346 3.346 3.957 -0.611 RESID 150 (R): C 177.644 177.644 178.010 -0.366 RESID 150 (R): CA 57.323 57.323 57.401 -0.077 RESID 150 (R): CB 28.854 28.854 29.533 -0.679 RESID 150 (R): H 8.441 8.441 7.619 0.822 RESID 151 (Q): N 116.551 116.551 115.495 1.056 RESID 151 (Q): HA 3.957 3.957 4.141 -0.184 RESID 151 (Q): C 177.987 177.987 176.776 1.211 RESID 151 (Q): CA 58.341 58.341 57.656 0.685 RESID 151 (Q): CB 28.464 28.464 28.872 -0.408 RESID 151 (Q): H 7.332 7.332 7.465 -0.133 RESID 152 (L): N 118.877 118.877 113.505 5.372 RESID 152 (L): HA 4.179 4.179 4.577 -0.398 RESID 152 (L): C 179.070 179.070 177.387 1.683 RESID 152 (L): CA 57.082 57.082 56.021 1.061 RESID 152 (L): CB 41.688 41.688 42.399 -0.711 RESID 152 (L): H 7.106 7.106 7.253 -0.147 RESID 153 (V): N 119.076 119.076 112.124 6.952 RESID 153 (V): HA 2.860 2.860 3.955 -1.095 RESID 153 (V): C 177.421 177.421 175.498 1.923 RESID 153 (V): CA 64.583 64.583 61.428 3.155 RESID 153 (V): CB 31.518 31.518 32.738 -1.220 RESID 153 (V): H 7.427 7.427 7.167 0.260 RESID 154 (D): N 119.888 119.888 120.373 -0.485 RESID 154 (D): C 177.422 177.422 174.829 2.593 RESID 154 (D): CA 56.071 56.071 52.768 3.303 RESID 154 (D): CB 40.349 40.349 43.713 -3.364 RESID 154 (D): H 7.930 7.930 7.335 0.595 RESID 155 (H): N 117.821 117.821 119.093 -1.272 RESID 155 (H): CA 57.756 57.756 55.271 2.485 RESID 155 (H): CB 30.180 30.180 30.478 -0.298 RESID 155 (H): H 7.680 7.680 8.133 -0.453 RESID 156 (H): N 119.180 119.180 120.036 -0.856 RESID 156 (H): CA 57.931 57.931 54.743 3.188 RESID 156 (H): CB 30.300 30.300 28.495 1.805 RESID 156 (H): H 7.868 7.868 7.980 -0.112 N HA C CA CB H RESID 49 (D): 3.446 ----- ----- 0.016 2.312 0.089 RESID 51 (L): ----- 0.099 -0.094 0.961 0.461 ----- RESID 52 (N): -5.197 0.320 -0.069 -1.104 0.052 -0.420 RESID 53 (S): 1.059 ----- ----- 0.280 0.902 -0.512 RESID 54 (F): 1.937 ----- -0.198 1.225 -0.474 -0.042 RESID 55 (T): -1.954 -0.039 0.320 0.336 -0.048 -0.407 RESID 56 (A): 0.379 0.142 1.107 1.222 -0.096 0.294 RESID 57 (G): -2.793 ----- ----- 1.282 ----- -0.276 RESID 59 (P): ----- 0.036 -0.400 1.338 -0.491 ----- RESID 60 (G): 0.091 ----- 0.172 0.409 ----- -0.008 RESID 61 (F): -0.110 ----- 0.304 1.483 -0.796 0.555 RESID 62 (V): 2.088 -0.462 0.130 0.760 0.606 -0.679 RESID 63 (L): 1.689 -1.307 -1.837 0.292 1.440 -1.173 RESID 64 (D): 3.742 ----- 0.526 -3.217 -1.071 0.042 RESID 65 (T): ----- ----- -0.214 ----- 1.114 ----- RESID 66 (Q): 0.341 -0.117 1.302 0.917 -0.416 0.203 RESID 67 (A): -0.352 -0.150 -1.689 -0.208 0.752 0.014 RESID 68 (S): 0.458 -0.092 -0.709 2.733 -1.675 -0.105 RESID 69 (V): 7.337 -0.152 -0.579 1.282 0.163 0.695 RESID 70 (S): 2.585 -0.018 -1.425 2.339 ----- 0.222 RESID 71 (N): 0.337 0.140 -0.512 -0.257 0.794 -0.394 RESID 72 (G): -1.587 ----- 1.117 -0.066 ----- -0.085 RESID 73 (A): 1.381 -0.329 -0.480 0.769 0.024 0.080 RESID 74 (T): -3.085 0.075 0.223 -0.127 0.170 0.190 RESID 75 (F): -1.897 -0.266 -0.480 1.074 0.003 -0.030 RESID 76 (L): 1.633 -0.321 -0.268 0.398 -0.243 0.161 RESID 77 (E): -5.219 -0.230 -0.099 0.977 0.369 -0.603 RESID 78 (S): -0.841 0.058 -0.790 -1.302 0.488 0.336 RESID 79 (P): ----- ----- ----- -0.177 -0.323 ----- RESID 80 (T): 2.547 0.017 0.006 0.719 -0.758 0.389 RESID 81 (V): -0.724 0.589 -0.632 -2.728 2.412 0.020 RESID 82 (R): -2.931 -0.093 1.329 0.905 1.036 -0.002 RESID 83 (R): -1.225 0.683 0.494 -0.754 -0.833 -0.356 RESID 84 (G): 4.344 ----- 1.741 2.120 ----- 0.376 RESID 85 (W): 2.076 -0.041 0.795 0.885 0.103 2.092 RESID 86 (D): -3.629 -0.045 0.720 0.013 0.599 -0.686 RESID 87 (C): 2.981 0.013 -1.629 -3.770 11.249 0.136 RESID 88 (V): -1.276 -0.754 -0.569 1.235 -0.369 -0.483 RESID 89 (R): -0.632 -0.308 0.562 0.770 0.458 -0.259 RESID 90 (A): -1.814 -0.040 -1.452 -0.512 -0.747 0.049 RESID 91 (C): 4.398 0.099 0.640 -4.166 12.426 0.447 RESID 92 (C): -1.810 -0.104 -0.833 -2.192 15.125 0.599 RESID 93 (T): -4.155 0.176 -1.929 -1.733 -0.525 -0.163 RESID 94 (T): 0.599 -0.095 -1.455 -0.363 0.963 -0.472 RESID 95 (Q): 1.555 -0.078 0.272 -0.811 -0.465 0.095 RESID 96 (N): 0.290 -0.632 -1.691 2.860 -1.859 0.728 RESID 97 (C): -4.268 -0.411 0.912 -1.625 16.113 -0.148 RESID 98 (N): -0.222 0.048 -2.312 -0.855 -1.282 0.270 RESID 99 (L): 0.653 ----- -0.926 2.627 -1.600 0.013 RESID 100 (A): -1.001 ----- -0.437 -0.613 0.288 -0.196 RESID 101 (L): 1.090 -0.048 -0.768 -0.136 0.472 0.445 RESID 102 (V): 0.636 0.470 -0.478 -0.549 -1.573 -0.027 RESID 103 (E): 1.340 0.101 1.838 -0.521 0.992 -0.507 RESID 104 (L): 2.082 -0.133 -0.515 2.606 -1.945 0.217 RESID 105 (Q): 3.786 ----- -1.397 -2.710 1.748 -0.580 RESID 106 (P): ----- -0.052 1.037 0.095 -0.227 ----- RESID 107 (D): 1.042 -0.181 0.821 0.134 -1.217 0.238 RESID 108 (R): -1.787 -0.093 -0.842 0.194 0.113 -0.234 RESID 109 (G): -0.237 ----- -0.653 -0.509 ----- -0.566 RESID 110 (E): 5.413 0.370 0.707 -0.314 1.482 0.041 RESID 111 (D): 1.550 0.104 -0.097 -1.569 1.203 0.427 RESID 112 (A): 4.527 ----- 2.363 2.981 -1.992 0.032 RESID 113 (I): -0.187 -0.051 -0.504 0.426 0.045 -0.737 RESID 114 (A): -2.283 ----- 0.306 -1.075 0.884 0.355 RESID 115 (A): -0.005 -0.077 -0.044 1.640 1.777 -0.035 RESID 116 (C): 0.591 0.217 4.115 -2.184 11.459 0.472 RESID 117 (F): 1.199 0.007 -0.669 0.287 0.145 0.611 RESID 118 (L): -2.367 -0.242 -0.885 -0.534 -1.240 -0.701 RESID 119 (I): 2.524 -0.034 -1.782 -0.833 -0.490 -0.061 RESID 120 (N): -3.329 0.580 0.188 -4.377 0.731 -0.395 RESID 121 (C): 6.618 0.359 -0.567 -4.187 16.301 2.054 RESID 122 (L): 1.858 0.542 1.795 0.015 -0.817 0.238 RESID 123 (Y): 0.557 -0.624 -1.284 -0.202 0.653 0.266 RESID 124 (E): 2.748 -0.188 -0.715 0.325 -0.215 0.452 RESID 125 (Q): -4.223 -0.364 -1.361 0.529 -0.222 0.011 RESID 126 (N): 0.783 ----- -1.776 -1.682 1.779 0.041 RESID 127 (F): 6.601 0.563 0.869 0.101 1.324 1.111 RESID 128 (V): 4.004 ----- 0.160 -1.101 2.974 0.628 RESID 129 (C): -5.029 -0.494 -3.842 -3.147 18.308 -1.229 RESID 130 (K): -5.264 0.383 2.454 -0.044 0.869 -0.156 RESID 131 (F): -1.574 -0.809 -1.196 1.584 0.829 0.488 RESID 132 (A): 1.436 -0.387 0.032 1.856 -0.356 0.260 RESID 133 (P): ----- -0.419 -2.565 0.450 -0.689 ----- RESID 134 (R): 3.568 -0.404 -0.584 2.479 -1.361 0.074 RESID 135 (E): 3.195 0.055 1.064 -0.567 0.124 -0.432 RESID 136 (G): 2.908 ----- -0.495 0.591 ----- 0.768 RESID 137 (F): ----- 1.150 -0.317 -2.332 5.235 ----- RESID 138 (I): 3.176 -0.191 0.410 0.941 1.510 0.814 RESID 139 (N): 0.480 0.576 -0.022 -1.604 1.292 0.585 RESID 140 (Y): 5.223 0.225 -0.376 -0.752 1.491 0.482 RESID 141 (L): 2.084 ----- -2.169 2.289 -0.932 -0.060 RESID 142 (T): 0.098 -0.248 -0.401 0.613 -0.516 -0.550 RESID 143 (R): 0.016 -0.041 1.704 1.257 0.888 -0.294 RESID 144 (E): -0.972 -0.193 0.817 1.754 -0.178 1.140 RESID 145 (V): -7.267 0.534 0.625 0.093 -0.545 -0.294 RESID 146 (Y): 1.822 -0.152 -0.571 0.715 -0.114 -0.173 RESID 147 (R): -0.795 0.059 0.895 -0.256 -0.090 -0.598 RESID 148 (S): 0.421 -0.405 -0.103 1.178 ----- -0.342 RESID 149 (Y): 0.858 ----- -2.026 -0.878 0.282 -0.091 RESID 150 (R): 1.670 -0.611 -0.366 -0.077 -0.679 0.822 RESID 151 (Q): 1.056 -0.184 1.211 0.685 -0.408 -0.133 RESID 152 (L): 5.372 -0.398 1.683 1.061 -0.711 -0.147 RESID 153 (V): 6.952 -1.095 1.923 3.155 -1.220 0.260 RESID 154 (D): -0.485 ----- 2.593 3.303 -3.364 0.595 RESID 155 (H): -1.272 ----- ----- 2.485 -0.298 -0.453 RESID 156 (H): -0.856 ----- ----- 3.188 1.805 -0.112 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 99 Average Difference: -0.531 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 91 Average Difference: 0.030 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 100 Average Difference: 0.108 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 106 Average Difference: -0.117 +/- 1.629 ppm DATA CS_STAT_INFO CB RMS: 4.064 ppm Count: 99 Average Difference: -1.130 +/- 3.924 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 99 Average Difference: -0.057 +/- 0.535 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.302 0.602 RESID 48 (A): CB 19.222 19.222 19.180 0.042 RESID 49 (D): N 119.661 119.661 119.402 0.259 RESID 49 (D): CA 54.277 54.277 54.468 -0.191 RESID 49 (D): CB 41.062 41.062 41.762 -0.700 RESID 49 (D): H 8.462 8.462 7.895 0.567 RESID 51 (L): HA 4.052 4.052 3.859 0.193 RESID 51 (L): C 178.514 178.514 178.478 0.036 RESID 51 (L): CA 58.049 58.049 57.250 0.799 RESID 51 (L): CB 41.193 41.193 40.701 0.492 RESID 52 (N): N 113.819 113.819 118.204 -4.385 RESID 52 (N): HA 4.835 4.835 4.597 0.238 RESID 52 (N): C 175.964 175.964 176.103 -0.139 RESID 52 (N): CA 54.096 54.096 55.050 -0.954 RESID 52 (N): CB 38.883 38.883 39.177 -0.294 RESID 52 (N): H 7.853 7.853 8.464 -0.611 RESID 53 (S): N 114.357 114.357 113.703 0.654 RESID 53 (S): CA 59.908 59.908 59.728 0.180 RESID 53 (S): CB 64.395 64.395 63.391 1.004 RESID 53 (S): H 8.023 8.023 8.016 0.007 RESID 54 (F): N 121.037 121.037 119.125 1.912 RESID 54 (F): C 175.522 175.522 176.200 -0.678 RESID 54 (F): CA 58.064 58.064 56.873 1.191 RESID 54 (F): CB 43.053 43.053 43.130 -0.077 RESID 54 (F): H 7.731 7.731 7.627 0.104 RESID 55 (T): N 116.535 116.535 117.593 -1.058 RESID 55 (T): HA 4.654 4.654 4.741 -0.087 RESID 55 (T): C 173.301 173.301 173.985 -0.684 RESID 55 (T): CA 61.420 61.420 60.663 0.757 RESID 55 (T): CB 71.388 71.388 71.896 -0.508 RESID 55 (T): H 8.929 8.929 9.099 -0.170 RESID 56 (A): N 129.359 129.359 128.533 0.826 RESID 56 (A): HA 4.315 4.315 3.735 0.580 RESID 56 (A): C 178.305 178.305 177.962 0.343 RESID 56 (A): CA 52.871 52.871 51.908 0.962 RESID 56 (A): CB 19.324 19.324 17.781 1.543 RESID 56 (A): H 8.907 8.907 8.861 0.046 RESID 57 (G): N 106.331 106.331 108.218 -1.887 RESID 57 (G): CA 44.611 44.611 45.156 -0.545 RESID 57 (G): H 7.978 7.978 7.799 0.179 RESID 59 (P): HA 4.324 4.324 4.396 -0.072 RESID 59 (P): C 177.466 177.466 177.961 -0.495 RESID 59 (P): CA 64.484 64.484 63.043 1.441 RESID 59 (P): CB 31.735 31.735 32.119 -0.384 RESID 60 (G): N 109.688 109.688 109.169 0.519 RESID 60 (G): C 173.555 173.555 173.136 0.419 RESID 60 (G): CA 45.541 45.541 45.021 0.520 RESID 60 (G): H 8.402 8.402 8.704 -0.302 RESID 61 (F): N 122.491 122.491 121.455 1.036 RESID 61 (F): C 175.146 175.146 174.540 0.606 RESID 61 (F): CA 58.282 58.282 57.022 1.260 RESID 61 (F): CB 38.699 38.699 40.911 -2.212 RESID 61 (F): H 7.957 7.957 7.303 0.654 RESID 62 (V): N 121.128 121.128 116.209 4.919 RESID 62 (V): HA 5.085 5.085 5.315 -0.230 RESID 62 (V): C 174.937 174.937 174.547 0.390 RESID 62 (V): CA 59.708 59.708 59.032 0.675 RESID 62 (V): CB 36.432 36.432 35.988 0.444 RESID 62 (V): H 7.994 7.994 9.067 -1.073 RESID 63 (L): N 124.386 124.386 122.783 1.603 RESID 63 (L): HA 3.316 3.316 4.701 -1.385 RESID 63 (L): C 175.278 175.278 177.478 -2.200 RESID 63 (L): CA 56.288 56.288 55.945 0.343 RESID 63 (L): CB 44.118 44.118 42.755 1.363 RESID 63 (L): H 7.572 7.572 8.760 -1.188 RESID 64 (D): N 126.746 126.746 124.972 1.774 RESID 64 (D): C 177.801 177.801 176.988 0.813 RESID 64 (D): CA 51.721 51.721 55.404 -3.683 RESID 64 (D): CB 40.398 40.398 40.976 -0.578 RESID 64 (D): H 8.552 8.552 8.582 -0.030 RESID 65 (T): C 175.002 175.002 175.206 -0.204 RESID 65 (T): CB 67.919 67.919 66.715 1.204 RESID 66 (Q): N 120.804 120.804 120.725 0.079 RESID 66 (Q): HA 3.877 3.877 3.984 -0.107 RESID 66 (Q): C 178.901 178.901 177.573 1.328 RESID 66 (Q): CA 59.416 59.416 58.470 0.946 RESID 66 (Q): CB 27.924 27.924 28.348 -0.424 RESID 66 (Q): H 8.447 8.447 8.170 0.277 RESID 67 (A): N 121.267 121.267 121.602 -0.335 RESID 67 (A): HA 3.957 3.957 4.106 -0.149 RESID 67 (A): C 176.777 176.777 178.318 -1.541 RESID 67 (A): CA 54.324 54.324 54.475 -0.151 RESID 67 (A): CB 18.620 18.620 17.860 0.760 RESID 67 (A): H 7.791 7.791 7.756 0.035 RESID 68 (S): N 113.339 113.339 112.737 0.602 RESID 68 (S): HA 4.061 4.061 4.120 -0.059 RESID 68 (S): C 175.875 175.875 176.548 -0.673 RESID 68 (S): CA 62.970 62.970 60.158 2.812 RESID 68 (S): CB 61.330 61.330 63.057 -1.727 RESID 68 (S): H 7.785 7.785 7.817 -0.032 RESID 69 (V): N 125.140 125.140 116.527 8.613 RESID 69 (V): HA 4.076 4.076 4.253 -0.177 RESID 69 (V): C 176.384 176.384 177.016 -0.632 RESID 69 (V): CA 65.731 65.731 64.630 1.101 RESID 69 (V): CB 31.489 31.489 31.462 0.027 RESID 69 (V): H 8.572 8.572 7.797 0.775 RESID 70 (S): N 116.704 116.704 114.425 2.279 RESID 70 (S): HA 4.229 4.229 4.286 -0.057 RESID 70 (S): C 174.101 174.101 175.273 -1.172 RESID 70 (S): CA 61.627 61.627 59.618 2.009 RESID 70 (S): H 7.951 7.951 7.777 0.174 RESID 71 (N): N 117.576 117.576 117.232 0.344 RESID 71 (N): HA 4.802 4.802 4.658 0.144 RESID 71 (N): C 174.332 174.332 174.801 -0.469 RESID 71 (N): CA 52.439 52.439 52.729 -0.290 RESID 71 (N): CB 40.467 40.467 40.022 0.445 RESID 71 (N): H 7.131 7.131 7.521 -0.390 RESID 72 (G): N 103.925 103.925 105.444 -1.519 RESID 72 (G): C 174.710 174.710 173.507 1.203 RESID 72 (G): CA 44.549 44.549 44.464 0.085 RESID 72 (G): H 7.338 7.338 7.373 -0.035 RESID 73 (A): N 124.942 124.942 123.286 1.656 RESID 73 (A): HA 4.172 4.172 4.502 -0.330 RESID 73 (A): C 175.896 175.896 176.339 -0.443 RESID 73 (A): CA 52.673 52.673 51.878 0.795 RESID 73 (A): CB 20.056 20.056 20.062 -0.006 RESID 73 (A): H 8.032 8.032 7.726 0.306 RESID 74 (T): N 113.423 113.423 116.967 -3.544 RESID 74 (T): HA 4.678 4.678 4.589 0.089 RESID 74 (T): C 173.339 173.339 173.246 0.093 RESID 74 (T): CA 61.545 61.545 60.611 0.934 RESID 74 (T): CB 71.319 71.319 71.281 0.038 RESID 74 (T): H 8.530 8.530 8.286 0.244 RESID 75 (F): N 128.180 128.180 129.551 -1.371 RESID 75 (F): HA 4.604 4.604 4.872 -0.268 RESID 75 (F): C 174.623 174.623 174.890 -0.267 RESID 75 (F): CA 57.616 57.616 56.674 0.942 RESID 75 (F): CB 38.675 38.675 38.701 -0.026 RESID 75 (F): H 9.146 9.146 9.144 0.002 RESID 76 (L): N 127.849 127.849 126.002 1.847 RESID 76 (L): HA 4.351 4.351 4.755 -0.404 RESID 76 (L): C 176.339 176.339 176.380 -0.041 RESID 76 (L): CA 55.983 55.983 55.364 0.619 RESID 76 (L): CB 42.330 42.330 42.778 -0.447 RESID 76 (L): H 8.635 8.635 8.520 0.115 RESID 77 (E): N 115.131 115.131 120.801 -5.670 RESID 77 (E): HA 4.408 4.408 4.615 -0.207 RESID 77 (E): C 174.734 174.734 174.843 -0.109 RESID 77 (E): CA 56.353 56.353 55.466 0.887 RESID 77 (E): CB 33.207 33.207 32.755 0.452 RESID 77 (E): H 7.252 7.252 7.896 -0.644 RESID 78 (S): N 118.016 118.016 119.344 -1.328 RESID 78 (S): HA 5.561 5.561 5.336 0.225 RESID 78 (S): C 171.968 171.968 172.822 -0.854 RESID 78 (S): CA 54.061 54.061 55.146 -1.085 RESID 78 (S): CB 64.074 64.074 63.509 0.565 RESID 78 (S): H 9.033 9.033 8.736 0.297 RESID 79 (P): CA 62.600 62.600 62.826 -0.226 RESID 79 (P): CB 32.410 32.410 32.368 0.042 RESID 80 (T): N 118.079 118.079 113.720 4.359 RESID 80 (T): HA 4.342 4.342 4.360 -0.018 RESID 80 (T): C 174.494 174.494 174.443 0.051 RESID 80 (T): CA 61.453 61.453 59.864 1.589 RESID 80 (T): CB 67.797 67.797 68.844 -1.047 RESID 80 (T): H 8.670 8.670 8.156 0.514 RESID 81 (V): N 117.395 117.395 119.580 -2.185 RESID 81 (V): HA 4.607 4.607 4.118 0.489 RESID 81 (V): C 175.518 175.518 176.107 -0.589 RESID 81 (V): CA 59.114 59.114 61.966 -2.852 RESID 81 (V): CB 34.595 34.595 32.364 2.231 RESID 81 (V): H 7.448 7.448 7.458 -0.010 RESID 82 (R): N 117.852 117.852 120.624 -2.772 RESID 82 (R): HA 4.521 4.521 4.473 0.048 RESID 82 (R): C 176.992 176.992 175.698 1.294 RESID 82 (R): CA 56.385 56.385 56.411 -0.027 RESID 82 (R): CB 31.602 31.602 30.725 0.877 RESID 82 (R): H 8.710 8.710 8.627 0.083 RESID 83 (R): N 117.035 117.035 118.016 -0.981 RESID 83 (R): HA 5.322 5.322 4.627 0.695 RESID 83 (R): C 177.379 177.379 176.905 0.474 RESID 83 (R): CA 53.684 53.684 54.358 -0.674 RESID 83 (R): CB 33.041 33.041 33.786 -0.745 RESID 83 (R): H 7.292 7.292 7.675 -0.383 RESID 84 (G): N 114.911 114.911 110.202 4.709 RESID 84 (G): C 176.940 176.940 175.210 1.730 RESID 84 (G): CA 48.672 48.672 46.782 1.890 RESID 84 (G): H 9.255 9.255 8.947 0.308 RESID 85 (W): N 121.810 121.810 120.601 1.209 RESID 85 (W): HA 4.167 4.167 4.216 -0.049 RESID 85 (W): C 178.272 178.272 177.228 1.044 RESID 85 (W): CA 60.045 60.045 58.965 1.080 RESID 85 (W): CB 29.217 29.217 29.108 0.108 RESID 85 (W): H 9.963 9.963 7.702 2.261 RESID 86 (D): N 116.400 116.400 120.064 -3.664 RESID 86 (D): HA 4.393 4.393 4.410 -0.017 RESID 86 (D): C 178.803 178.803 178.112 0.691 RESID 86 (D): CA 57.054 57.054 57.309 -0.255 RESID 86 (D): CB 40.733 40.733 40.346 0.387 RESID 86 (D): H 6.934 6.934 7.603 -0.669 RESID 87 (C): N 122.454 122.454 119.382 3.072 RESID 87 (C): HA 4.250 4.250 4.208 0.042 RESID 87 (C): C 174.956 174.956 176.737 -1.781 RESID 87 (C): CA 57.147 57.147 61.366 -4.219 RESID 87 (C): CB 37.485 37.485 26.049 11.437 RESID 87 (C): H 7.603 7.603 7.523 0.080 RESID 88 (V): N 119.192 119.192 120.461 -1.269 RESID 88 (V): HA 2.458 2.458 3.215 -0.757 RESID 88 (V): C 177.413 177.413 177.708 -0.295 RESID 88 (V): CA 66.976 66.976 66.171 0.805 RESID 88 (V): CB 30.242 30.242 31.043 -0.801 RESID 88 (V): H 7.192 7.192 7.629 -0.437 RESID 89 (R): N 118.185 118.185 118.723 -0.538 RESID 89 (R): HA 3.680 3.680 3.988 -0.308 RESID 89 (R): C 178.677 178.677 178.005 0.672 RESID 89 (R): CA 59.955 59.955 58.933 1.022 RESID 89 (R): CB 29.791 29.791 29.343 0.448 RESID 89 (R): H 7.971 7.971 8.059 -0.088 RESID 90 (A): N 120.815 120.815 122.968 -2.153 RESID 90 (A): HA 4.075 4.075 4.171 -0.096 RESID 90 (A): C 177.416 177.416 178.779 -1.363 RESID 90 (A): CA 54.254 54.254 54.676 -0.422 RESID 90 (A): CB 17.436 17.436 18.209 -0.773 RESID 90 (A): H 7.453 7.453 7.437 0.016 RESID 91 (C): N 120.380 120.380 115.883 4.497 RESID 91 (C): HA 4.371 4.371 4.303 0.068 RESID 91 (C): C 176.654 176.654 175.946 0.708 RESID 91 (C): CA 57.695 57.695 61.875 -4.180 RESID 91 (C): CB 37.704 37.704 25.233 12.471 RESID 91 (C): H 7.944 7.944 7.564 0.380 RESID 92 (C): N 116.270 116.270 118.934 -2.664 RESID 92 (C): HA 4.404 4.404 4.407 -0.003 RESID 92 (C): C 175.628 175.628 176.534 -0.906 RESID 92 (C): CA 58.706 58.706 60.989 -2.284 RESID 92 (C): CB 42.149 42.149 27.266 14.883 RESID 92 (C): H 8.315 8.315 7.629 0.686 RESID 93 (T): N 107.283 107.283 111.119 -3.836 RESID 93 (T): HA 4.481 4.481 4.227 0.254 RESID 93 (T): C 173.606 173.606 175.750 -2.144 RESID 93 (T): CA 61.402 61.402 63.881 -2.479 RESID 93 (T): CB 69.046 69.046 69.049 -0.003 RESID 93 (T): H 7.445 7.445 7.588 -0.143 RESID 94 (T): N 121.432 121.432 119.824 1.608 RESID 94 (T): HA 4.398 4.398 4.515 -0.117 RESID 94 (T): C 173.493 173.493 174.783 -1.290 RESID 94 (T): CA 62.726 62.726 62.407 0.319 RESID 94 (T): CB 69.704 69.704 68.618 1.086 RESID 94 (T): H 7.553 7.553 7.894 -0.341 RESID 95 (Q): N 129.410 129.410 128.484 0.926 RESID 95 (Q): HA 3.944 3.944 4.065 -0.121 RESID 95 (Q): C 176.293 176.293 176.802 -0.509 RESID 95 (Q): CA 58.040 58.040 58.652 -0.612 RESID 95 (Q): CB 28.256 28.256 28.833 -0.577 RESID 95 (Q): H 8.812 8.812 8.938 -0.126 RESID 96 (N): N 115.015 115.015 115.212 -0.197 RESID 96 (N): HA 4.199 4.199 4.766 -0.567 RESID 96 (N): C 172.260 172.260 173.540 -1.280 RESID 96 (N): CA 55.567 55.567 52.924 2.643 RESID 96 (N): CB 36.837 36.837 39.117 -2.280 RESID 96 (N): H 8.791 8.791 8.172 0.619 RESID 97 (C): N 115.830 115.830 120.064 -4.234 RESID 97 (C): HA 4.101 4.101 4.520 -0.419 RESID 97 (C): C 175.025 175.025 173.559 1.466 RESID 97 (C): CA 58.148 58.148 59.753 -1.605 RESID 97 (C): CB 43.234 43.234 26.935 16.299 RESID 97 (C): H 7.651 7.651 7.775 -0.124 RESID 98 (N): N 125.148 125.148 124.674 0.474 RESID 98 (N): HA 5.133 5.133 5.060 0.073 RESID 98 (N): C 171.892 171.892 174.147 -2.255 RESID 98 (N): CA 53.194 53.194 53.281 -0.087 RESID 98 (N): CB 39.948 39.948 41.026 -1.078 RESID 98 (N): H 8.736 8.736 8.368 0.368 RESID 99 (L): N 120.898 120.898 120.890 0.008 RESID 99 (L): C 173.084 173.084 174.105 -1.021 RESID 99 (L): CA 56.120 56.120 53.787 2.333 RESID 99 (L): CB 44.328 44.328 45.378 -1.050 RESID 99 (L): H 8.200 8.200 8.065 0.135 RESID 100 (A): N 128.085 128.085 130.057 -1.972 RESID 100 (A): C 174.938 174.938 175.491 -0.553 RESID 100 (A): CA 49.747 49.747 50.486 -0.739 RESID 100 (A): CB 20.714 20.714 20.762 -0.048 RESID 100 (A): H 9.156 9.156 9.203 -0.047 RESID 101 (L): N 128.723 128.723 128.432 0.291 RESID 101 (L): HA 5.142 5.142 5.120 0.022 RESID 101 (L): C 174.379 174.379 175.361 -0.982 RESID 101 (L): CA 53.853 53.853 54.695 -0.842 RESID 101 (L): CB 45.307 45.307 44.316 0.990 RESID 101 (L): H 9.578 9.578 8.933 0.645 RESID 102 (V): N 119.417 119.417 118.950 0.467 RESID 102 (V): HA 5.528 5.528 5.325 0.203 RESID 102 (V): C 173.660 173.660 174.105 -0.445 RESID 102 (V): CA 58.620 58.620 58.825 -0.205 RESID 102 (V): CB 34.273 34.273 36.002 -1.729 RESID 102 (V): H 9.297 9.297 9.403 -0.106 RESID 103 (E): N 124.427 124.427 123.023 1.404 RESID 103 (E): HA 3.865 3.865 4.583 -0.718 RESID 103 (E): C 176.319 176.319 175.570 0.749 RESID 103 (E): CA 54.101 54.101 54.245 -0.144 RESID 103 (E): CB 32.201 32.201 32.301 -0.100 RESID 103 (E): H 7.749 7.749 8.172 -0.423 RESID 104 (L): N 127.294 127.294 125.686 1.608 RESID 104 (L): HA 4.320 4.320 4.537 -0.217 RESID 104 (L): C 176.593 176.593 177.757 -1.164 RESID 104 (L): CA 56.084 56.084 52.992 3.092 RESID 104 (L): CB 42.391 42.391 42.701 -0.310 RESID 104 (L): H 8.323 8.323 8.478 -0.155 RESID 105 (Q): N 121.361 121.361 114.039 7.322 RESID 105 (Q): C 172.868 172.868 174.380 -1.512 RESID 105 (Q): CA 53.406 53.406 56.491 -3.085 RESID 105 (Q): CB 29.729 29.729 26.594 3.135 RESID 105 (Q): H 8.095 8.095 8.331 -0.236 RESID 106 (P): HA 4.409 4.409 4.405 0.004 RESID 106 (P): C 177.770 177.770 176.737 1.033 RESID 106 (P): CA 64.485 64.485 64.555 -0.070 RESID 106 (P): CB 31.768 31.768 32.058 -0.290 RESID 107 (D): N 116.484 116.484 115.108 1.376 RESID 107 (D): HA 4.440 4.440 4.553 -0.113 RESID 107 (D): C 176.749 176.749 176.140 0.609 RESID 107 (D): CA 55.455 55.455 55.401 0.054 RESID 107 (D): CB 39.888 39.888 40.789 -0.901 RESID 107 (D): H 8.638 8.638 8.336 0.302 RESID 108 (R): N 117.895 117.895 120.681 -2.786 RESID 108 (R): HA 4.490 4.490 4.694 -0.204 RESID 108 (R): C 176.111 176.111 177.023 -0.912 RESID 108 (R): CA 55.265 55.265 55.391 -0.126 RESID 108 (R): CB 31.076 31.076 30.646 0.430 RESID 108 (R): H 7.905 7.905 8.378 -0.473 RESID 109 (G): N 108.307 108.307 108.972 -0.665 RESID 109 (G): C 173.949 173.949 174.717 -0.768 RESID 109 (G): CA 44.551 44.551 45.843 -1.292 RESID 109 (G): H 7.753 7.753 8.220 -0.467 RESID 110 (E): N 120.035 120.035 123.163 -3.128 RESID 110 (E): HA 4.091 4.091 4.606 -0.515 RESID 110 (E): C 177.045 177.045 176.682 0.363 RESID 110 (E): CA 58.282 58.282 56.279 2.003 RESID 110 (E): CB 29.673 29.673 31.630 -1.957 RESID 110 (E): H 8.509 8.509 8.176 0.333 RESID 111 (D): N 121.160 121.160 119.379 1.781 RESID 111 (D): HA 4.570 4.570 4.521 0.049 RESID 111 (D): C 175.089 175.089 175.433 -0.344 RESID 111 (D): CA 54.591 54.591 56.201 -1.610 RESID 111 (D): CB 42.432 42.432 41.529 0.903 RESID 111 (D): H 8.916 8.916 8.423 0.493 RESID 112 (A): N 122.130 122.130 119.341 2.789 RESID 112 (A): C 178.120 178.120 175.739 2.381 RESID 112 (A): CA 53.259 53.259 50.401 2.858 RESID 112 (A): CB 19.770 19.770 22.070 -2.300 RESID 112 (A): H 7.361 7.361 7.374 -0.013 RESID 113 (I): N 113.780 113.780 114.588 -0.808 RESID 113 (I): HA 4.886 4.886 4.894 -0.008 RESID 113 (I): C 174.258 174.258 174.647 -0.389 RESID 113 (I): CA 59.512 59.512 59.267 0.245 RESID 113 (I): CB 41.848 41.848 41.841 0.007 RESID 113 (I): H 7.667 7.667 8.454 -0.787 RESID 114 (A): N 122.673 122.673 125.356 -2.683 RESID 114 (A): C 176.984 176.984 176.737 0.247 RESID 114 (A): CA 51.564 51.564 52.819 -1.255 RESID 114 (A): CB 20.582 20.582 19.691 0.891 RESID 114 (A): H 8.904 8.904 8.800 0.104 RESID 115 (A): N 116.486 116.486 117.203 -0.717 RESID 115 (A): HA 4.355 4.355 4.453 -0.098 RESID 115 (A): C 174.138 174.138 174.267 -0.129 RESID 115 (A): CA 52.320 52.320 50.911 1.409 RESID 115 (A): CB 22.983 22.983 21.520 1.463 RESID 115 (A): H 7.182 7.182 7.246 -0.064 RESID 116 (C): N 120.099 120.099 119.975 0.124 RESID 116 (C): HA 5.331 5.331 5.332 -0.001 RESID 116 (C): C 176.609 176.609 172.436 4.173 RESID 116 (C): CA 53.949 53.949 56.508 -2.558 RESID 116 (C): CB 40.384 40.384 28.857 11.527 RESID 116 (C): H 8.298 8.298 7.792 0.506 RESID 117 (F): N 126.406 126.406 125.549 0.857 RESID 117 (F): HA 5.199 5.199 5.148 0.051 RESID 117 (F): C 173.385 173.385 174.250 -0.865 RESID 117 (F): CA 56.254 56.254 56.035 0.219 RESID 117 (F): CB 41.681 41.681 42.105 -0.424 RESID 117 (F): H 9.712 9.712 9.049 0.663 RESID 118 (L): N 122.119 122.119 122.891 -0.772 RESID 118 (L): HA 5.166 5.166 5.468 -0.302 RESID 118 (L): C 175.097 175.097 176.093 -0.996 RESID 118 (L): CA 53.904 53.904 54.058 -0.154 RESID 118 (L): CB 42.298 42.298 43.635 -1.337 RESID 118 (L): H 8.719 8.719 9.505 -0.786 RESID 119 (I): N 125.324 125.324 122.249 3.075 RESID 119 (I): HA 4.877 4.877 4.895 -0.018 RESID 119 (I): C 173.825 173.825 175.317 -1.492 RESID 119 (I): CA 59.107 59.107 59.880 -0.773 RESID 119 (I): CB 41.510 41.510 42.270 -0.760 RESID 119 (I): H 8.986 8.986 9.066 -0.080 RESID 120 (N): N 121.534 121.534 124.564 -3.030 RESID 120 (N): HA 5.390 5.390 4.717 0.673 RESID 120 (N): C 176.098 176.098 176.085 0.013 RESID 120 (N): CA 51.457 51.457 55.422 -3.965 RESID 120 (N): CB 39.918 39.918 38.839 1.079 RESID 120 (N): H 8.694 8.694 9.082 -0.388 RESID 121 (C): N 122.779 122.779 116.071 6.708 RESID 121 (C): HA 4.483 4.483 4.086 0.397 RESID 121 (C): C 173.195 173.195 173.609 -0.414 RESID 121 (C): CA 55.764 55.764 59.857 -4.093 RESID 121 (C): CB 41.707 41.707 25.497 16.210 RESID 121 (C): H 10.668 10.668 8.558 2.110 RESID 122 (L): N 121.063 121.063 117.793 3.270 RESID 122 (L): HA 5.365 5.365 5.439 -0.074 RESID 122 (L): C 176.743 176.743 175.787 0.956 RESID 122 (L): CA 53.664 53.664 53.127 0.537 RESID 122 (L): CB 44.234 44.234 45.298 -1.064 RESID 122 (L): H 8.256 8.256 7.786 0.470 RESID 123 (Y): N 123.081 123.081 123.580 -0.499 RESID 123 (Y): HA 4.043 4.043 4.779 -0.736 RESID 123 (Y): C 173.633 173.633 174.905 -1.272 RESID 123 (Y): CA 57.888 57.888 58.190 -0.302 RESID 123 (Y): CB 41.081 41.081 42.034 -0.953 RESID 123 (Y): H 8.990 8.990 8.922 0.068 RESID 124 (E): N 128.742 128.742 126.709 2.033 RESID 124 (E): HA 3.550 3.550 3.731 -0.181 RESID 124 (E): C 174.835 174.835 175.469 -0.634 RESID 124 (E): CA 57.632 57.632 57.522 0.110 RESID 124 (E): CB 26.895 26.895 28.250 -1.355 RESID 124 (E): H 9.135 9.135 8.754 0.381 RESID 125 (Q): N 108.066 108.066 109.628 -1.562 RESID 125 (Q): HA 3.721 3.721 3.935 -0.214 RESID 125 (Q): C 174.627 174.627 174.609 0.018 RESID 125 (Q): CA 58.039 58.039 57.535 0.504 RESID 125 (Q): CB 27.328 27.328 27.159 0.169 RESID 125 (Q): H 8.390 8.390 8.486 -0.096 RESID 126 (N): N 118.528 118.528 117.573 0.955 RESID 126 (N): C 173.713 173.713 174.755 -1.042 RESID 126 (N): CA 52.189 52.189 52.617 -0.428 RESID 126 (N): CB 40.801 40.801 39.717 1.084 RESID 126 (N): H 8.092 8.092 8.043 0.049 RESID 127 (F): N 124.680 124.680 122.106 2.574 RESID 127 (F): HA 5.037 5.037 4.754 0.283 RESID 127 (F): C 177.125 177.125 176.474 0.651 RESID 127 (F): CA 58.413 58.413 57.177 1.236 RESID 127 (F): CB 39.244 39.244 38.011 1.233 RESID 127 (F): H 9.026 9.026 8.908 0.118 RESID 128 (V): N 119.455 119.455 117.672 1.783 RESID 128 (V): C 175.886 175.886 176.136 -0.250 RESID 128 (V): CA 60.919 60.919 61.830 -0.911 RESID 128 (V): CB 33.194 33.194 31.389 1.805 RESID 128 (V): H 8.364 8.364 7.603 0.761 RESID 129 (C): N 116.130 116.130 120.796 -4.666 RESID 129 (C): HA 3.477 3.477 3.888 -0.411 RESID 129 (C): C 170.569 170.569 173.782 -3.213 RESID 129 (C): CA 56.150 56.150 59.901 -3.751 RESID 129 (C): CB 44.617 44.617 26.123 18.494 RESID 129 (C): H 5.390 5.390 7.147 -1.757 RESID 130 (K): N 120.071 120.071 124.623 -4.552 RESID 130 (K): HA 4.561 4.561 4.139 0.422 RESID 130 (K): C 176.853 176.853 174.379 2.474 RESID 130 (K): CA 53.887 53.887 54.579 -0.692 RESID 130 (K): CB 35.642 35.642 34.539 1.103 RESID 130 (K): H 8.066 8.066 7.680 0.386 RESID 131 (F): N 118.415 118.415 120.202 -1.787 RESID 131 (F): HA 4.607 4.607 5.364 -0.757 RESID 131 (F): C 174.013 174.013 175.182 -1.169 RESID 131 (F): CA 57.711 57.711 56.123 1.588 RESID 131 (F): CB 44.080 44.080 43.324 0.756 RESID 131 (F): H 8.714 8.714 8.253 0.461 RESID 132 (A): N 124.209 124.209 122.807 1.402 RESID 132 (A): HA 4.617 4.617 4.921 -0.304 RESID 132 (A): C 174.352 174.352 174.179 0.173 RESID 132 (A): CA 51.441 51.441 49.658 1.783 RESID 132 (A): CB 20.464 20.464 20.910 -0.446 RESID 132 (A): H 9.295 9.295 9.277 0.018 RESID 133 (P): HA 4.883 4.883 5.165 -0.282 RESID 133 (P): C 173.923 173.923 176.456 -2.533 RESID 133 (P): CA 63.071 63.071 62.630 0.441 RESID 133 (P): CB 31.603 31.603 32.403 -0.800 RESID 134 (R): N 126.071 126.071 121.347 4.724 RESID 134 (R): HA 4.255 4.255 4.707 -0.452 RESID 134 (R): C 177.065 177.065 174.361 2.704 RESID 134 (R): CA 57.164 57.164 54.972 2.192 RESID 134 (R): CB 32.183 32.183 34.610 -2.427 RESID 134 (R): H 8.672 8.672 8.655 0.017 RESID 135 (E): N 125.683 125.683 120.997 4.686 RESID 135 (E): HA 4.353 4.353 4.625 -0.272 RESID 135 (E): C 178.081 178.081 176.035 2.046 RESID 135 (E): CA 57.651 57.651 56.231 1.420 RESID 135 (E): CB 29.996 29.996 30.802 -0.806 RESID 135 (E): H 8.603 8.603 8.689 -0.086 RESID 136 (G): N 110.031 110.031 108.875 1.156 RESID 136 (G): C 173.079 173.079 172.344 0.735 RESID 136 (G): CA 45.778 45.778 45.126 0.652 RESID 136 (G): H 9.036 9.036 8.680 0.356 RESID 137 (F): HA 5.675 5.675 5.547 0.128 RESID 137 (F): C 174.936 174.936 174.324 0.612 RESID 137 (F): CA 56.084 56.084 56.679 -0.595 RESID 137 (F): CB 44.696 44.696 42.377 2.319 RESID 138 (I): N 117.417 117.417 114.861 2.556 RESID 138 (I): HA 4.507 4.507 4.645 -0.138 RESID 138 (I): C 173.858 173.858 173.482 0.376 RESID 138 (I): CA 60.620 60.620 59.584 1.036 RESID 138 (I): CB 42.597 42.597 41.648 0.949 RESID 138 (I): H 8.777 8.777 8.667 0.110 RESID 139 (N): N 117.201 117.201 116.838 0.363 RESID 139 (N): HA 6.059 6.059 5.405 0.654 RESID 139 (N): C 173.721 173.721 173.771 -0.050 RESID 139 (N): CA 50.230 50.230 51.785 -1.555 RESID 139 (N): CB 43.861 43.861 42.146 1.715 RESID 139 (N): H 8.872 8.872 8.281 0.591 RESID 140 (Y): N 123.991 123.991 119.308 4.683 RESID 140 (Y): HA 5.178 5.178 4.827 0.351 RESID 140 (Y): C 174.791 174.791 175.710 -0.919 RESID 140 (Y): CA 57.072 57.072 58.283 -1.211 RESID 140 (Y): CB 41.670 41.670 39.342 2.328 RESID 140 (Y): H 9.526 9.526 8.931 0.595 RESID 141 (L): N 122.779 122.779 123.106 -0.327 RESID 141 (L): C 175.404 175.404 177.588 -2.184 RESID 141 (L): CA 55.103 55.103 52.961 2.142 RESID 141 (L): CB 45.161 45.161 45.212 -0.051 RESID 141 (L): H 9.010 9.010 9.170 -0.160 RESID 142 (T): N 113.189 113.189 112.531 0.658 RESID 142 (T): HA 4.061 4.061 4.409 -0.348 RESID 142 (T): C 175.940 175.940 176.337 -0.397 RESID 142 (T): CA 61.389 61.389 60.133 1.256 RESID 142 (T): CB 69.779 69.779 70.535 -0.756 RESID 142 (T): H 7.737 7.737 8.074 -0.337 RESID 143 (R): N 120.975 120.975 121.025 -0.050 RESID 143 (R): HA 3.938 3.938 3.954 -0.016 RESID 143 (R): C 178.690 178.690 177.692 0.998 RESID 143 (R): CA 59.748 59.748 59.265 0.483 RESID 143 (R): CB 30.145 30.145 29.474 0.671 RESID 143 (R): H 8.149 8.149 8.240 -0.091 RESID 144 (E): N 116.997 116.997 119.224 -2.227 RESID 144 (E): HA 4.109 4.109 4.211 -0.102 RESID 144 (E): C 178.442 178.442 177.885 0.557 RESID 144 (E): CA 59.863 59.863 58.432 1.431 RESID 144 (E): CB 29.582 29.582 30.271 -0.689 RESID 144 (E): H 8.622 8.622 7.696 0.926 RESID 145 (V): N 111.213 111.213 113.780 -2.567 RESID 145 (V): HA 4.411 4.411 4.136 0.275 RESID 145 (V): C 176.965 176.965 177.073 -0.108 RESID 145 (V): CA 62.594 62.594 62.885 -0.291 RESID 145 (V): CB 32.082 32.082 32.704 -0.622 RESID 145 (V): H 7.227 7.227 7.525 -0.298 RESID 146 (Y): N 123.512 123.512 121.858 1.654 RESID 146 (Y): HA 3.880 3.880 4.041 -0.161 RESID 146 (Y): C 176.377 176.377 176.796 -0.419 RESID 146 (Y): CA 62.537 62.537 62.151 0.386 RESID 146 (Y): CB 38.339 38.339 38.699 -0.360 RESID 146 (Y): H 8.492 8.492 8.791 -0.299 RESID 147 (R): N 116.680 116.680 117.183 -0.503 RESID 147 (R): HA 3.814 3.814 3.747 0.067 RESID 147 (R): C 178.858 178.858 178.277 0.581 RESID 147 (R): CA 59.696 59.696 58.586 1.110 RESID 147 (R): CB 29.665 29.665 29.110 0.555 RESID 147 (R): H 8.053 8.053 8.620 -0.567 RESID 148 (S): N 115.306 115.306 114.835 0.471 RESID 148 (S): HA 3.998 3.998 4.248 -0.250 RESID 148 (S): C 175.786 175.786 176.057 -0.271 RESID 148 (S): CA 62.006 62.006 60.723 1.283 RESID 148 (S): H 7.139 7.139 7.494 -0.355 RESID 149 (Y): N 123.207 123.207 122.090 1.117 RESID 149 (Y): C 175.831 175.831 176.864 -1.033 RESID 149 (Y): CA 60.600 60.600 61.320 -0.720 RESID 149 (Y): CB 38.781 38.781 38.435 0.346 RESID 149 (Y): H 7.253 7.253 7.557 -0.304 RESID 150 (R): N 118.708 118.708 115.596 3.112 RESID 150 (R): HA 3.346 3.346 3.855 -0.509 RESID 150 (R): C 177.644 177.644 178.165 -0.521 RESID 150 (R): CA 57.323 57.323 56.968 0.355 RESID 150 (R): CB 28.854 28.854 29.443 -0.589 RESID 150 (R): H 8.441 8.441 7.470 0.971 RESID 151 (Q): N 116.551 116.551 116.754 -0.203 RESID 151 (Q): HA 3.957 3.957 3.616 0.341 RESID 151 (Q): C 177.987 177.987 176.312 1.675 RESID 151 (Q): CA 58.341 58.341 58.211 0.131 RESID 151 (Q): CB 28.464 28.464 28.448 0.016 RESID 151 (Q): H 7.332 7.332 7.289 0.043 RESID 152 (L): N 118.877 118.877 112.554 6.323 RESID 152 (L): HA 4.179 4.179 4.490 -0.311 RESID 152 (L): C 179.070 179.070 177.271 1.799 RESID 152 (L): CA 57.082 57.082 56.036 1.046 RESID 152 (L): CB 41.688 41.688 42.029 -0.341 RESID 152 (L): H 7.106 7.106 7.246 -0.140 RESID 153 (V): N 119.076 119.076 112.239 6.837 RESID 153 (V): HA 2.860 2.860 3.944 -1.084 RESID 153 (V): C 177.421 177.421 176.712 0.709 RESID 153 (V): CA 64.583 64.583 63.131 1.452 RESID 153 (V): CB 31.518 31.518 32.934 -1.416 RESID 153 (V): H 7.427 7.427 6.994 0.433 RESID 154 (D): N 119.888 119.888 121.423 -1.535 RESID 154 (D): C 177.422 177.422 178.613 -1.191 RESID 154 (D): CA 56.071 56.071 57.197 -1.126 RESID 154 (D): CB 40.349 40.349 40.521 -0.172 RESID 154 (D): H 7.930 7.930 8.359 -0.429 RESID 155 (H): N 117.821 117.821 116.506 1.315 RESID 155 (H): CA 57.756 57.756 57.226 0.530 RESID 155 (H): CB 30.180 30.180 29.910 0.270 RESID 155 (H): H 7.680 7.680 7.885 -0.205 RESID 156 (H): N 119.180 119.180 117.075 2.105 RESID 156 (H): CA 57.931 57.931 56.441 1.490 RESID 156 (H): CB 30.300 30.300 30.531 -0.231 RESID 156 (H): H 7.868 7.868 7.842 0.026 N HA C CA CB H RESID 49 (D): 0.259 ----- ----- -0.191 -0.700 0.567 RESID 51 (L): ----- 0.193 0.036 0.799 0.492 ----- RESID 52 (N): -4.385 0.238 -0.139 -0.954 -0.294 -0.611 RESID 53 (S): 0.654 ----- ----- 0.180 1.004 0.007 RESID 54 (F): 1.912 ----- -0.678 1.191 -0.077 0.104 RESID 55 (T): -1.058 -0.087 -0.684 0.757 -0.508 -0.170 RESID 56 (A): 0.826 0.580 0.343 0.962 1.543 0.046 RESID 57 (G): -1.887 ----- ----- -0.545 ----- 0.179 RESID 59 (P): ----- -0.072 -0.495 1.441 -0.384 ----- RESID 60 (G): 0.519 ----- 0.419 0.520 ----- -0.302 RESID 61 (F): 1.036 ----- 0.606 1.260 -2.212 0.654 RESID 62 (V): 4.919 -0.230 0.390 0.675 0.444 -1.073 RESID 63 (L): 1.603 -1.385 -2.200 0.343 1.363 -1.188 RESID 64 (D): 1.774 ----- 0.813 -3.683 -0.578 -0.030 RESID 65 (T): ----- ----- -0.204 ----- 1.204 ----- RESID 66 (Q): 0.079 -0.107 1.328 0.946 -0.424 0.277 RESID 67 (A): -0.335 -0.149 -1.541 -0.151 0.760 0.035 RESID 68 (S): 0.602 -0.059 -0.673 2.812 -1.727 -0.032 RESID 69 (V): 8.613 -0.177 -0.632 1.101 0.027 0.775 RESID 70 (S): 2.279 -0.057 -1.172 2.009 ----- 0.174 RESID 71 (N): 0.344 0.144 -0.469 -0.290 0.445 -0.390 RESID 72 (G): -1.519 ----- 1.203 0.085 ----- -0.035 RESID 73 (A): 1.656 -0.330 -0.443 0.795 -0.006 0.306 RESID 74 (T): -3.544 0.089 0.093 0.934 0.038 0.244 RESID 75 (F): -1.371 -0.268 -0.267 0.942 -0.026 0.002 RESID 76 (L): 1.847 -0.404 -0.041 0.619 -0.447 0.115 RESID 77 (E): -5.670 -0.207 -0.109 0.887 0.452 -0.644 RESID 78 (S): -1.328 0.225 -0.854 -1.085 0.565 0.297 RESID 79 (P): ----- ----- ----- -0.226 0.042 ----- RESID 80 (T): 4.359 -0.018 0.051 1.589 -1.047 0.514 RESID 81 (V): -2.185 0.489 -0.589 -2.852 2.231 -0.010 RESID 82 (R): -2.772 0.048 1.294 -0.027 0.877 0.083 RESID 83 (R): -0.981 0.695 0.474 -0.674 -0.745 -0.383 RESID 84 (G): 4.709 ----- 1.730 1.890 ----- 0.308 RESID 85 (W): 1.209 -0.049 1.044 1.080 0.108 2.261 RESID 86 (D): -3.664 -0.017 0.691 -0.255 0.387 -0.669 RESID 87 (C): 3.072 0.042 -1.781 -4.219 11.437 0.080 RESID 88 (V): -1.269 -0.757 -0.295 0.805 -0.801 -0.437 RESID 89 (R): -0.538 -0.308 0.672 1.022 0.448 -0.088 RESID 90 (A): -2.153 -0.096 -1.363 -0.422 -0.773 0.016 RESID 91 (C): 4.497 0.068 0.708 -4.180 12.471 0.380 RESID 92 (C): -2.664 -0.003 -0.906 -2.284 14.883 0.686 RESID 93 (T): -3.836 0.254 -2.144 -2.479 -0.003 -0.143 RESID 94 (T): 1.608 -0.117 -1.290 0.319 1.086 -0.341 RESID 95 (Q): 0.926 -0.121 -0.509 -0.612 -0.577 -0.126 RESID 96 (N): -0.197 -0.567 -1.280 2.643 -2.280 0.619 RESID 97 (C): -4.234 -0.419 1.466 -1.605 16.299 -0.124 RESID 98 (N): 0.474 0.073 -2.255 -0.087 -1.078 0.368 RESID 99 (L): 0.008 ----- -1.021 2.333 -1.050 0.135 RESID 100 (A): -1.972 ----- -0.553 -0.739 -0.048 -0.047 RESID 101 (L): 0.291 0.022 -0.982 -0.842 0.990 0.645 RESID 102 (V): 0.467 0.203 -0.445 -0.205 -1.729 -0.106 RESID 103 (E): 1.404 -0.718 0.749 -0.144 -0.100 -0.423 RESID 104 (L): 1.608 -0.217 -1.164 3.092 -0.310 -0.155 RESID 105 (Q): 7.322 ----- -1.512 -3.085 3.135 -0.236 RESID 106 (P): ----- 0.004 1.033 -0.070 -0.290 ----- RESID 107 (D): 1.376 -0.113 0.609 0.054 -0.901 0.302 RESID 108 (R): -2.786 -0.204 -0.912 -0.126 0.430 -0.473 RESID 109 (G): -0.665 ----- -0.768 -1.292 ----- -0.467 RESID 110 (E): -3.128 -0.515 0.363 2.003 -1.957 0.333 RESID 111 (D): 1.781 0.049 -0.344 -1.610 0.903 0.493 RESID 112 (A): 2.789 ----- 2.381 2.858 -2.300 -0.013 RESID 113 (I): -0.808 -0.008 -0.389 0.245 0.007 -0.787 RESID 114 (A): -2.683 ----- 0.247 -1.255 0.891 0.104 RESID 115 (A): -0.717 -0.098 -0.129 1.409 1.463 -0.064 RESID 116 (C): 0.124 -0.001 4.173 -2.558 11.527 0.506 RESID 117 (F): 0.857 0.051 -0.865 0.219 -0.424 0.663 RESID 118 (L): -0.772 -0.302 -0.996 -0.154 -1.337 -0.786 RESID 119 (I): 3.075 -0.018 -1.492 -0.773 -0.760 -0.080 RESID 120 (N): -3.030 0.673 0.013 -3.965 1.079 -0.388 RESID 121 (C): 6.708 0.397 -0.414 -4.093 16.210 2.110 RESID 122 (L): 3.270 -0.074 0.956 0.537 -1.064 0.470 RESID 123 (Y): -0.499 -0.736 -1.272 -0.302 -0.953 0.068 RESID 124 (E): 2.033 -0.181 -0.634 0.110 -1.355 0.381 RESID 125 (Q): -1.562 -0.214 0.018 0.504 0.169 -0.096 RESID 126 (N): 0.955 ----- -1.042 -0.428 1.084 0.049 RESID 127 (F): 2.574 0.283 0.651 1.236 1.233 0.118 RESID 128 (V): 1.783 ----- -0.250 -0.911 1.805 0.761 RESID 129 (C): -4.666 -0.411 -3.213 -3.751 18.494 -1.757 RESID 130 (K): -4.552 0.422 2.474 -0.692 1.103 0.386 RESID 131 (F): -1.787 -0.757 -1.169 1.588 0.756 0.461 RESID 132 (A): 1.402 -0.304 0.173 1.783 -0.446 0.018 RESID 133 (P): ----- -0.282 -2.533 0.441 -0.800 ----- RESID 134 (R): 4.724 -0.452 2.704 2.192 -2.427 0.017 RESID 135 (E): 4.686 -0.272 2.046 1.420 -0.806 -0.086 RESID 136 (G): 1.156 ----- 0.735 0.652 ----- 0.356 RESID 137 (F): ----- 0.128 0.612 -0.595 2.319 ----- RESID 138 (I): 2.556 -0.138 0.376 1.036 0.949 0.110 RESID 139 (N): 0.363 0.654 -0.050 -1.555 1.715 0.591 RESID 140 (Y): 4.683 0.351 -0.919 -1.211 2.328 0.595 RESID 141 (L): -0.327 ----- -2.184 2.142 -0.051 -0.160 RESID 142 (T): 0.658 -0.348 -0.397 1.256 -0.756 -0.337 RESID 143 (R): -0.050 -0.016 0.998 0.483 0.671 -0.091 RESID 144 (E): -2.227 -0.102 0.557 1.431 -0.689 0.926 RESID 145 (V): -2.567 0.275 -0.108 -0.291 -0.622 -0.298 RESID 146 (Y): 1.654 -0.161 -0.419 0.386 -0.360 -0.299 RESID 147 (R): -0.503 0.067 0.581 1.110 0.555 -0.567 RESID 148 (S): 0.471 -0.250 -0.271 1.283 ----- -0.355 RESID 149 (Y): 1.117 ----- -1.033 -0.720 0.346 -0.304 RESID 150 (R): 3.112 -0.509 -0.521 0.355 -0.589 0.971 RESID 151 (Q): -0.203 0.341 1.675 0.131 0.016 0.043 RESID 152 (L): 6.323 -0.311 1.799 1.046 -0.341 -0.140 RESID 153 (V): 6.837 -1.084 0.709 1.452 -1.416 0.433 RESID 154 (D): -1.535 ----- -1.191 -1.126 -0.172 -0.429 RESID 155 (H): 1.315 ----- ----- 0.530 0.270 -0.205 RESID 156 (H): 2.105 ----- ----- 1.490 -0.231 0.026 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 99 Average Difference: -0.492 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 91 Average Difference: 0.042 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 100 Average Difference: 0.122 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 106 Average Difference: -0.063 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 4.042 ppm Count: 99 Average Difference: -1.011 +/- 3.933 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 99 Average Difference: -0.053 +/- 0.546 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 48 (A): CA 52.904 52.904 52.448 0.456 RESID 48 (A): CB 19.222 19.222 18.849 0.373 RESID 49 (D): N 119.661 119.661 119.183 0.478 RESID 49 (D): CA 54.277 54.277 54.419 -0.142 RESID 49 (D): CB 41.062 41.062 41.531 -0.469 RESID 49 (D): H 8.462 8.462 7.801 0.661 RESID 51 (L): HA 4.052 4.052 4.220 -0.168 RESID 51 (L): C 178.514 178.514 177.294 1.220 RESID 51 (L): CA 58.049 58.049 55.663 2.386 RESID 51 (L): CB 41.193 41.193 41.006 0.187 RESID 52 (N): N 113.819 113.819 116.937 -3.118 RESID 52 (N): HA 4.835 4.835 4.928 -0.093 RESID 52 (N): C 175.964 175.964 175.798 0.166 RESID 52 (N): CA 54.096 54.096 53.380 0.716 RESID 52 (N): CB 38.883 38.883 39.771 -0.888 RESID 52 (N): H 7.853 7.853 7.985 -0.132 RESID 53 (S): N 114.357 114.357 116.027 -1.670 RESID 53 (S): CA 59.908 59.908 58.883 1.025 RESID 53 (S): CB 64.395 64.395 64.314 0.081 RESID 53 (S): H 8.023 8.023 7.952 0.071 RESID 54 (F): N 121.037 121.037 119.751 1.286 RESID 54 (F): C 175.522 175.522 173.391 2.131 RESID 54 (F): CA 58.064 58.064 56.409 1.655 RESID 54 (F): CB 43.053 43.053 42.762 0.291 RESID 54 (F): H 7.731 7.731 7.551 0.180 RESID 55 (T): N 116.535 116.535 114.995 1.540 RESID 55 (T): HA 4.654 4.654 3.959 0.695 RESID 55 (T): C 173.301 173.301 172.856 0.445 RESID 55 (T): CA 61.420 61.420 61.006 0.414 RESID 55 (T): CB 71.388 71.388 71.241 0.147 RESID 55 (T): H 8.929 8.929 8.798 0.131 RESID 56 (A): N 129.359 129.359 127.314 2.045 RESID 56 (A): HA 4.315 4.315 4.305 0.010 RESID 56 (A): C 178.305 178.305 177.927 0.378 RESID 56 (A): CA 52.871 52.871 52.337 0.534 RESID 56 (A): CB 19.324 19.324 19.305 0.019 RESID 56 (A): H 8.907 8.907 8.156 0.751 RESID 57 (G): N 106.331 106.331 109.658 -3.327 RESID 57 (G): CA 44.611 44.611 44.385 0.226 RESID 57 (G): H 7.978 7.978 8.224 -0.246 RESID 59 (P): HA 4.324 4.324 4.391 -0.067 RESID 59 (P): C 177.466 177.466 177.328 0.138 RESID 59 (P): CA 64.484 64.484 62.662 1.822 RESID 59 (P): CB 31.735 31.735 32.117 -0.382 RESID 60 (G): N 109.688 109.688 107.589 2.099 RESID 60 (G): C 173.555 173.555 172.940 0.615 RESID 60 (G): CA 45.541 45.541 44.873 0.668 RESID 60 (G): H 8.402 8.402 8.759 -0.357 RESID 61 (F): N 122.491 122.491 121.558 0.933 RESID 61 (F): C 175.146 175.146 174.833 0.313 RESID 61 (F): CA 58.282 58.282 56.763 1.519 RESID 61 (F): CB 38.699 38.699 41.676 -2.977 RESID 61 (F): H 7.957 7.957 7.255 0.702 RESID 62 (V): N 121.128 121.128 116.162 4.966 RESID 62 (V): HA 5.085 5.085 5.424 -0.339 RESID 62 (V): C 174.937 174.937 174.963 -0.026 RESID 62 (V): CA 59.708 59.708 58.623 1.085 RESID 62 (V): CB 36.432 36.432 35.606 0.826 RESID 62 (V): H 7.994 7.994 9.035 -1.041 RESID 63 (L): N 124.386 124.386 123.028 1.358 RESID 63 (L): HA 3.316 3.316 4.745 -1.429 RESID 63 (L): C 175.278 175.278 176.384 -1.106 RESID 63 (L): CA 56.288 56.288 55.690 0.598 RESID 63 (L): CB 44.118 44.118 42.415 1.703 RESID 63 (L): H 7.572 7.572 8.465 -0.893 RESID 64 (D): N 126.746 126.746 128.248 -1.502 RESID 64 (D): C 177.801 177.801 176.112 1.689 RESID 64 (D): CA 51.721 51.721 52.784 -1.063 RESID 64 (D): CB 40.398 40.398 40.601 -0.203 RESID 64 (D): H 8.552 8.552 8.306 0.246 RESID 65 (T): C 175.002 175.002 175.860 -0.858 RESID 65 (T): CB 67.919 67.919 68.569 -0.650 RESID 66 (Q): N 120.804 120.804 118.980 1.824 RESID 66 (Q): HA 3.877 3.877 4.158 -0.281 RESID 66 (Q): C 178.901 178.901 176.815 2.086 RESID 66 (Q): CA 59.416 59.416 58.081 1.335 RESID 66 (Q): CB 27.924 27.924 28.024 -0.100 RESID 66 (Q): H 8.447 8.447 8.396 0.051 RESID 67 (A): N 121.267 121.267 121.465 -0.198 RESID 67 (A): HA 3.957 3.957 4.173 -0.216 RESID 67 (A): C 176.777 176.777 179.010 -2.233 RESID 67 (A): CA 54.324 54.324 53.768 0.556 RESID 67 (A): CB 18.620 18.620 18.805 -0.185 RESID 67 (A): H 7.791 7.791 7.480 0.311 RESID 68 (S): N 113.339 113.339 115.081 -1.742 RESID 68 (S): HA 4.061 4.061 4.260 -0.199 RESID 68 (S): C 175.875 175.875 176.289 -0.414 RESID 68 (S): CA 62.970 62.970 60.466 2.504 RESID 68 (S): CB 61.330 61.330 63.391 -2.061 RESID 68 (S): H 7.785 7.785 7.679 0.106 RESID 69 (V): N 125.140 125.140 117.426 7.714 RESID 69 (V): HA 4.076 4.076 4.277 -0.201 RESID 69 (V): C 176.384 176.384 176.791 -0.407 RESID 69 (V): CA 65.731 65.731 64.609 1.122 RESID 69 (V): CB 31.489 31.489 31.499 -0.010 RESID 69 (V): H 8.572 8.572 8.002 0.570 RESID 70 (S): N 116.704 116.704 113.376 3.328 RESID 70 (S): HA 4.229 4.229 4.275 -0.046 RESID 70 (S): C 174.101 174.101 175.053 -0.952 RESID 70 (S): CA 61.627 61.627 59.397 2.230 RESID 70 (S): H 7.951 7.951 7.942 0.009 RESID 71 (N): N 117.576 117.576 117.171 0.405 RESID 71 (N): HA 4.802 4.802 4.661 0.141 RESID 71 (N): C 174.332 174.332 174.793 -0.461 RESID 71 (N): CA 52.439 52.439 52.907 -0.468 RESID 71 (N): CB 40.467 40.467 40.225 0.242 RESID 71 (N): H 7.131 7.131 7.519 -0.388 RESID 72 (G): N 103.925 103.925 105.472 -1.547 RESID 72 (G): C 174.710 174.710 173.532 1.178 RESID 72 (G): CA 44.549 44.549 44.554 -0.005 RESID 72 (G): H 7.338 7.338 7.497 -0.159 RESID 73 (A): N 124.942 124.942 123.155 1.787 RESID 73 (A): HA 4.172 4.172 4.537 -0.365 RESID 73 (A): C 175.896 175.896 176.236 -0.340 RESID 73 (A): CA 52.673 52.673 51.938 0.735 RESID 73 (A): CB 20.056 20.056 20.091 -0.035 RESID 73 (A): H 8.032 8.032 7.849 0.183 RESID 74 (T): N 113.423 113.423 115.821 -2.398 RESID 74 (T): HA 4.678 4.678 4.560 0.118 RESID 74 (T): C 173.339 173.339 173.138 0.201 RESID 74 (T): CA 61.545 61.545 61.665 -0.120 RESID 74 (T): CB 71.319 71.319 71.522 -0.203 RESID 74 (T): H 8.530 8.530 8.307 0.223 RESID 75 (F): N 128.180 128.180 130.587 -2.407 RESID 75 (F): HA 4.604 4.604 4.923 -0.319 RESID 75 (F): C 174.623 174.623 175.288 -0.665 RESID 75 (F): CA 57.616 57.616 55.456 2.160 RESID 75 (F): CB 38.675 38.675 37.642 1.033 RESID 75 (F): H 9.146 9.146 9.105 0.041 RESID 76 (L): N 127.849 127.849 125.125 2.724 RESID 76 (L): HA 4.351 4.351 4.422 -0.071 RESID 76 (L): C 176.339 176.339 176.956 -0.617 RESID 76 (L): CA 55.983 55.983 56.076 -0.093 RESID 76 (L): CB 42.330 42.330 42.089 0.241 RESID 76 (L): H 8.635 8.635 8.062 0.573 RESID 77 (E): N 115.131 115.131 119.300 -4.169 RESID 77 (E): HA 4.408 4.408 4.489 -0.081 RESID 77 (E): C 174.734 174.734 174.999 -0.265 RESID 77 (E): CA 56.353 56.353 55.475 0.878 RESID 77 (E): CB 33.207 33.207 32.930 0.277 RESID 77 (E): H 7.252 7.252 7.695 -0.443 RESID 78 (S): N 118.016 118.016 118.174 -0.158 RESID 78 (S): HA 5.561 5.561 5.185 0.376 RESID 78 (S): C 171.968 171.968 172.196 -0.228 RESID 78 (S): CA 54.061 54.061 54.440 -0.378 RESID 78 (S): CB 64.074 64.074 63.510 0.564 RESID 78 (S): H 9.033 9.033 8.626 0.407 RESID 79 (P): CA 62.600 62.600 62.715 -0.115 RESID 79 (P): CB 32.410 32.410 33.037 -0.627 RESID 80 (T): N 118.079 118.079 118.237 -0.158 RESID 80 (T): HA 4.342 4.342 4.265 0.077 RESID 80 (T): C 174.494 174.494 174.775 -0.281 RESID 80 (T): CA 61.453 61.453 60.077 1.376 RESID 80 (T): CB 67.797 67.797 68.036 -0.239 RESID 80 (T): H 8.670 8.670 8.465 0.205 RESID 81 (V): N 117.395 117.395 117.786 -0.391 RESID 81 (V): HA 4.607 4.607 4.022 0.585 RESID 81 (V): C 175.518 175.518 175.535 -0.017 RESID 81 (V): CA 59.114 59.114 62.524 -3.410 RESID 81 (V): CB 34.595 34.595 32.099 2.496 RESID 81 (V): H 7.448 7.448 7.388 0.060 RESID 82 (R): N 117.852 117.852 118.769 -0.917 RESID 82 (R): HA 4.521 4.521 4.906 -0.385 RESID 82 (R): C 176.992 176.992 176.200 0.792 RESID 82 (R): CA 56.385 56.385 55.331 1.054 RESID 82 (R): CB 31.602 31.602 31.315 0.287 RESID 82 (R): H 8.710 8.710 8.672 0.038 RESID 83 (R): N 117.035 117.035 118.122 -1.087 RESID 83 (R): HA 5.322 5.322 4.855 0.467 RESID 83 (R): C 177.379 177.379 176.539 0.840 RESID 83 (R): CA 53.684 53.684 54.906 -1.222 RESID 83 (R): CB 33.041 33.041 33.460 -0.419 RESID 83 (R): H 7.292 7.292 7.847 -0.555 RESID 84 (G): N 114.911 114.911 110.517 4.394 RESID 84 (G): C 176.940 176.940 175.103 1.837 RESID 84 (G): CA 48.672 48.672 46.981 1.690 RESID 84 (G): H 9.255 9.255 8.343 0.912 RESID 85 (W): N 121.810 121.810 120.222 1.588 RESID 85 (W): HA 4.167 4.167 4.203 -0.036 RESID 85 (W): C 178.272 178.272 177.775 0.497 RESID 85 (W): CA 60.045 60.045 59.429 0.616 RESID 85 (W): CB 29.217 29.217 29.223 -0.006 RESID 85 (W): H 9.963 9.963 8.047 1.916 RESID 86 (D): N 116.400 116.400 119.661 -3.261 RESID 86 (D): HA 4.393 4.393 4.460 -0.067 RESID 86 (D): C 178.803 178.803 178.236 0.567 RESID 86 (D): CA 57.054 57.054 56.916 0.138 RESID 86 (D): CB 40.733 40.733 40.316 0.416 RESID 86 (D): H 6.934 6.934 7.640 -0.706 RESID 87 (C): N 122.454 122.454 119.104 3.350 RESID 87 (C): HA 4.250 4.250 4.250 0.000 RESID 87 (C): C 174.956 174.956 176.800 -1.844 RESID 87 (C): CA 57.147 57.147 61.020 -3.873 RESID 87 (C): CB 37.485 37.485 26.421 11.064 RESID 87 (C): H 7.603 7.603 7.529 0.074 RESID 88 (V): N 119.192 119.192 118.970 0.222 RESID 88 (V): HA 2.458 2.458 3.541 -1.083 RESID 88 (V): C 177.413 177.413 177.262 0.151 RESID 88 (V): CA 66.976 66.976 65.509 1.467 RESID 88 (V): CB 30.242 30.242 31.052 -0.810 RESID 88 (V): H 7.192 7.192 7.416 -0.224 RESID 89 (R): N 118.185 118.185 118.546 -0.361 RESID 89 (R): HA 3.680 3.680 4.049 -0.369 RESID 89 (R): C 178.677 178.677 177.927 0.750 RESID 89 (R): CA 59.955 59.955 58.801 1.154 RESID 89 (R): CB 29.791 29.791 29.425 0.366 RESID 89 (R): H 7.971 7.971 7.882 0.089 RESID 90 (A): N 120.815 120.815 122.754 -1.939 RESID 90 (A): HA 4.075 4.075 4.189 -0.114 RESID 90 (A): C 177.416 177.416 178.775 -1.359 RESID 90 (A): CA 54.254 54.254 54.572 -0.318 RESID 90 (A): CB 17.436 17.436 18.193 -0.757 RESID 90 (A): H 7.453 7.453 7.483 -0.030 RESID 91 (C): N 120.380 120.380 115.791 4.589 RESID 91 (C): HA 4.371 4.371 4.211 0.160 RESID 91 (C): C 176.654 176.654 175.753 0.901 RESID 91 (C): CA 57.695 57.695 61.616 -3.921 RESID 91 (C): CB 37.704 37.704 25.141 12.563 RESID 91 (C): H 7.944 7.944 7.647 0.297 RESID 92 (C): N 116.270 116.270 118.801 -2.531 RESID 92 (C): HA 4.404 4.404 4.319 0.085 RESID 92 (C): C 175.628 175.628 176.520 -0.892 RESID 92 (C): CA 58.706 58.706 61.171 -2.465 RESID 92 (C): CB 42.149 42.149 26.852 15.297 RESID 92 (C): H 8.315 8.315 7.657 0.658 RESID 93 (T): N 107.283 107.283 109.893 -2.610 RESID 93 (T): HA 4.481 4.481 4.216 0.265 RESID 93 (T): C 173.606 173.606 175.514 -1.908 RESID 93 (T): CA 61.402 61.402 64.102 -2.700 RESID 93 (T): CB 69.046 69.046 68.739 0.307 RESID 93 (T): H 7.445 7.445 7.347 0.098 RESID 94 (T): N 121.432 121.432 121.456 -0.024 RESID 94 (T): HA 4.398 4.398 4.458 -0.060 RESID 94 (T): C 173.493 173.493 175.101 -1.608 RESID 94 (T): CA 62.726 62.726 63.192 -0.466 RESID 94 (T): CB 69.704 69.704 68.559 1.145 RESID 94 (T): H 7.553 7.553 7.893 -0.340 RESID 95 (Q): N 129.410 129.410 126.687 2.723 RESID 95 (Q): HA 3.944 3.944 3.944 0.000 RESID 95 (Q): C 176.293 176.293 175.538 0.755 RESID 95 (Q): CA 58.040 58.040 59.032 -0.992 RESID 95 (Q): CB 28.256 28.256 28.625 -0.369 RESID 95 (Q): H 8.812 8.812 8.435 0.377 RESID 96 (N): N 115.015 115.015 113.905 1.110 RESID 96 (N): HA 4.199 4.199 4.918 -0.719 RESID 96 (N): C 172.260 172.260 174.088 -1.828 RESID 96 (N): CA 55.567 55.567 52.642 2.925 RESID 96 (N): CB 36.837 36.837 38.791 -1.954 RESID 96 (N): H 8.791 8.791 8.129 0.662 RESID 97 (C): N 115.830 115.830 120.897 -5.067 RESID 97 (C): HA 4.101 4.101 4.451 -0.350 RESID 97 (C): C 175.025 175.025 174.177 0.848 RESID 97 (C): CA 58.148 58.148 59.666 -1.518 RESID 97 (C): CB 43.234 43.234 27.012 16.222 RESID 97 (C): H 7.651 7.651 7.819 -0.168 RESID 98 (N): N 125.148 125.148 125.553 -0.405 RESID 98 (N): HA 5.133 5.133 4.990 0.143 RESID 98 (N): C 171.892 171.892 174.183 -2.291 RESID 98 (N): CA 53.194 53.194 53.939 -0.745 RESID 98 (N): CB 39.948 39.948 41.935 -1.987 RESID 98 (N): H 8.736 8.736 8.311 0.425 RESID 99 (L): N 120.898 120.898 120.669 0.229 RESID 99 (L): C 173.084 173.084 173.782 -0.698 RESID 99 (L): CA 56.120 56.120 53.565 2.555 RESID 99 (L): CB 44.328 44.328 46.151 -1.823 RESID 99 (L): H 8.200 8.200 8.110 0.090 RESID 100 (A): N 128.085 128.085 129.146 -1.061 RESID 100 (A): C 174.938 174.938 175.539 -0.601 RESID 100 (A): CA 49.747 49.747 50.475 -0.728 RESID 100 (A): CB 20.714 20.714 20.351 0.363 RESID 100 (A): H 9.156 9.156 9.303 -0.147 RESID 101 (L): N 128.723 128.723 127.826 0.897 RESID 101 (L): HA 5.142 5.142 5.301 -0.159 RESID 101 (L): C 174.379 174.379 175.325 -0.946 RESID 101 (L): CA 53.853 53.853 54.262 -0.409 RESID 101 (L): CB 45.307 45.307 44.573 0.734 RESID 101 (L): H 9.578 9.578 9.159 0.419 RESID 102 (V): N 119.417 119.417 119.450 -0.033 RESID 102 (V): HA 5.528 5.528 5.028 0.500 RESID 102 (V): C 173.660 173.660 173.879 -0.219 RESID 102 (V): CA 58.620 58.620 58.677 -0.057 RESID 102 (V): CB 34.273 34.273 35.100 -0.827 RESID 102 (V): H 9.297 9.297 9.347 -0.050 RESID 103 (E): N 124.427 124.427 124.639 -0.212 RESID 103 (E): HA 3.865 3.865 3.334 0.531 RESID 103 (E): C 176.319 176.319 174.390 1.929 RESID 103 (E): CA 54.101 54.101 54.523 -0.422 RESID 103 (E): CB 32.201 32.201 31.016 1.185 RESID 103 (E): H 7.749 7.749 8.308 -0.559 RESID 104 (L): N 127.294 127.294 126.208 1.086 RESID 104 (L): HA 4.320 4.320 4.325 -0.005 RESID 104 (L): C 176.593 176.593 177.184 -0.591 RESID 104 (L): CA 56.084 56.084 54.077 2.007 RESID 104 (L): CB 42.391 42.391 43.691 -1.300 RESID 104 (L): H 8.323 8.323 8.199 0.124 RESID 105 (Q): N 121.361 121.361 118.045 3.316 RESID 105 (Q): C 172.868 172.868 174.668 -1.800 RESID 105 (Q): CA 53.406 53.406 56.301 -2.895 RESID 105 (Q): CB 29.729 29.729 27.740 1.989 RESID 105 (Q): H 8.095 8.095 8.151 -0.056 RESID 106 (P): HA 4.409 4.409 4.520 -0.111 RESID 106 (P): C 177.770 177.770 176.905 0.865 RESID 106 (P): CA 64.485 64.485 64.505 -0.020 RESID 106 (P): CB 31.768 31.768 32.142 -0.374 RESID 107 (D): N 116.484 116.484 115.206 1.278 RESID 107 (D): HA 4.440 4.440 4.618 -0.178 RESID 107 (D): C 176.749 176.749 176.277 0.472 RESID 107 (D): CA 55.455 55.455 55.332 0.123 RESID 107 (D): CB 39.888 39.888 41.259 -1.371 RESID 107 (D): H 8.638 8.638 8.548 0.090 RESID 108 (R): N 117.895 117.895 119.460 -1.565 RESID 108 (R): HA 4.490 4.490 4.713 -0.223 RESID 108 (R): C 176.111 176.111 177.084 -0.973 RESID 108 (R): CA 55.265 55.265 55.501 -0.236 RESID 108 (R): CB 31.076 31.076 31.842 -0.766 RESID 108 (R): H 7.905 7.905 8.496 -0.591 RESID 109 (G): N 108.307 108.307 107.779 0.528 RESID 109 (G): C 173.949 173.949 173.284 0.665 RESID 109 (G): CA 44.551 44.551 45.301 -0.750 RESID 109 (G): H 7.753 7.753 8.208 -0.455 RESID 110 (E): N 120.035 120.035 121.654 -1.619 RESID 110 (E): HA 4.091 4.091 4.635 -0.544 RESID 110 (E): C 177.045 177.045 176.695 0.350 RESID 110 (E): CA 58.282 58.282 56.627 1.655 RESID 110 (E): CB 29.673 29.673 30.852 -1.179 RESID 110 (E): H 8.509 8.509 8.686 -0.177 RESID 111 (D): N 121.160 121.160 121.262 -0.102 RESID 111 (D): HA 4.570 4.570 4.505 0.065 RESID 111 (D): C 175.089 175.089 175.689 -0.600 RESID 111 (D): CA 54.591 54.591 56.347 -1.756 RESID 111 (D): CB 42.432 42.432 40.565 1.867 RESID 111 (D): H 8.916 8.916 8.639 0.277 RESID 112 (A): N 122.130 122.130 118.919 3.211 RESID 112 (A): C 178.120 178.120 175.840 2.280 RESID 112 (A): CA 53.259 53.259 50.413 2.845 RESID 112 (A): CB 19.770 19.770 21.290 -1.520 RESID 112 (A): H 7.361 7.361 7.409 -0.048 RESID 113 (I): N 113.780 113.780 116.452 -2.672 RESID 113 (I): HA 4.886 4.886 4.750 0.136 RESID 113 (I): C 174.258 174.258 174.688 -0.430 RESID 113 (I): CA 59.512 59.512 59.287 0.225 RESID 113 (I): CB 41.848 41.848 41.833 0.015 RESID 113 (I): H 7.667 7.667 8.412 -0.745 RESID 114 (A): N 122.673 122.673 124.904 -2.231 RESID 114 (A): C 176.984 176.984 176.642 0.342 RESID 114 (A): CA 51.564 51.564 53.066 -1.502 RESID 114 (A): CB 20.582 20.582 19.619 0.963 RESID 114 (A): H 8.904 8.904 8.827 0.077 RESID 115 (A): N 116.486 116.486 116.008 0.478 RESID 115 (A): HA 4.355 4.355 4.506 -0.151 RESID 115 (A): C 174.138 174.138 174.235 -0.097 RESID 115 (A): CA 52.320 52.320 50.596 1.724 RESID 115 (A): CB 22.983 22.983 21.278 1.705 RESID 115 (A): H 7.182 7.182 7.158 0.024 RESID 116 (C): N 120.099 120.099 119.473 0.626 RESID 116 (C): HA 5.331 5.331 5.160 0.171 RESID 116 (C): C 176.609 176.609 172.592 4.017 RESID 116 (C): CA 53.949 53.949 56.179 -2.230 RESID 116 (C): CB 40.384 40.384 29.075 11.309 RESID 116 (C): H 8.298 8.298 7.877 0.421 RESID 117 (F): N 126.406 126.406 125.659 0.747 RESID 117 (F): HA 5.199 5.199 5.202 -0.003 RESID 117 (F): C 173.385 173.385 174.463 -1.078 RESID 117 (F): CA 56.254 56.254 56.017 0.237 RESID 117 (F): CB 41.681 41.681 41.055 0.626 RESID 117 (F): H 9.712 9.712 9.084 0.628 RESID 118 (L): N 122.119 122.119 124.164 -2.045 RESID 118 (L): HA 5.166 5.166 5.418 -0.252 RESID 118 (L): C 175.097 175.097 176.511 -1.414 RESID 118 (L): CA 53.904 53.904 54.271 -0.367 RESID 118 (L): CB 42.298 42.298 43.418 -1.120 RESID 118 (L): H 8.719 8.719 9.246 -0.527 RESID 119 (I): N 125.324 125.324 122.848 2.476 RESID 119 (I): HA 4.877 4.877 4.925 -0.048 RESID 119 (I): C 173.825 173.825 175.399 -1.574 RESID 119 (I): CA 59.107 59.107 59.978 -0.871 RESID 119 (I): CB 41.510 41.510 42.252 -0.742 RESID 119 (I): H 8.986 8.986 9.153 -0.167 RESID 120 (N): N 121.534 121.534 124.838 -3.304 RESID 120 (N): HA 5.390 5.390 4.771 0.619 RESID 120 (N): C 176.098 176.098 176.122 -0.024 RESID 120 (N): CA 51.457 51.457 54.889 -3.432 RESID 120 (N): CB 39.918 39.918 38.806 1.112 RESID 120 (N): H 8.694 8.694 9.089 -0.395 RESID 121 (C): N 122.779 122.779 114.907 7.872 RESID 121 (C): HA 4.483 4.483 4.127 0.356 RESID 121 (C): C 173.195 173.195 173.358 -0.163 RESID 121 (C): CA 55.764 55.764 59.654 -3.890 RESID 121 (C): CB 41.707 41.707 25.695 16.012 RESID 121 (C): H 10.668 10.668 8.502 2.166 RESID 122 (L): N 121.063 121.063 115.990 5.073 RESID 122 (L): HA 5.365 5.365 5.612 -0.247 RESID 122 (L): C 176.743 176.743 175.648 1.095 RESID 122 (L): CA 53.664 53.664 53.062 0.602 RESID 122 (L): CB 44.234 44.234 45.550 -1.316 RESID 122 (L): H 8.256 8.256 7.718 0.538 RESID 123 (Y): N 123.081 123.081 123.437 -0.356 RESID 123 (Y): HA 4.043 4.043 4.781 -0.738 RESID 123 (Y): C 173.633 173.633 174.819 -1.186 RESID 123 (Y): CA 57.888 57.888 58.259 -0.371 RESID 123 (Y): CB 41.081 41.081 41.923 -0.842 RESID 123 (Y): H 8.990 8.990 9.043 -0.053 RESID 124 (E): N 128.742 128.742 126.430 2.312 RESID 124 (E): HA 3.550 3.550 3.692 -0.142 RESID 124 (E): C 174.835 174.835 175.425 -0.590 RESID 124 (E): CA 57.632 57.632 57.434 0.198 RESID 124 (E): CB 26.895 26.895 27.888 -0.993 RESID 124 (E): H 9.135 9.135 8.744 0.391 RESID 125 (Q): N 108.066 108.066 109.944 -1.878 RESID 125 (Q): HA 3.721 3.721 3.954 -0.233 RESID 125 (Q): C 174.627 174.627 174.791 -0.164 RESID 125 (Q): CA 58.039 58.039 57.376 0.663 RESID 125 (Q): CB 27.328 27.328 27.727 -0.399 RESID 125 (Q): H 8.390 8.390 8.535 -0.145 RESID 126 (N): N 118.528 118.528 117.614 0.914 RESID 126 (N): C 173.713 173.713 174.697 -0.984 RESID 126 (N): CA 52.189 52.189 52.083 0.106 RESID 126 (N): CB 40.801 40.801 40.095 0.706 RESID 126 (N): H 8.092 8.092 8.012 0.080 RESID 127 (F): N 124.680 124.680 122.235 2.445 RESID 127 (F): HA 5.037 5.037 4.784 0.253 RESID 127 (F): C 177.125 177.125 176.428 0.697 RESID 127 (F): CA 58.413 58.413 57.262 1.151 RESID 127 (F): CB 39.244 39.244 38.305 0.939 RESID 127 (F): H 9.026 9.026 8.785 0.241 RESID 128 (V): N 119.455 119.455 118.969 0.486 RESID 128 (V): C 175.886 175.886 175.996 -0.110 RESID 128 (V): CA 60.919 60.919 61.484 -0.565 RESID 128 (V): CB 33.194 33.194 30.600 2.594 RESID 128 (V): H 8.364 8.364 7.667 0.697 RESID 129 (C): N 116.130 116.130 120.727 -4.597 RESID 129 (C): HA 3.477 3.477 3.886 -0.409 RESID 129 (C): C 170.569 170.569 173.666 -3.097 RESID 129 (C): CA 56.150 56.150 59.779 -3.629 RESID 129 (C): CB 44.617 44.617 26.148 18.469 RESID 129 (C): H 5.390 5.390 7.187 -1.797 RESID 130 (K): N 120.071 120.071 124.423 -4.352 RESID 130 (K): HA 4.561 4.561 4.126 0.435 RESID 130 (K): C 176.853 176.853 174.452 2.401 RESID 130 (K): CA 53.887 53.887 54.741 -0.854 RESID 130 (K): CB 35.642 35.642 34.255 1.387 RESID 130 (K): H 8.066 8.066 7.719 0.347 RESID 131 (F): N 118.415 118.415 119.992 -1.577 RESID 131 (F): HA 4.607 4.607 5.415 -0.808 RESID 131 (F): C 174.013 174.013 175.116 -1.103 RESID 131 (F): CA 57.711 57.711 56.339 1.372 RESID 131 (F): CB 44.080 44.080 43.369 0.711 RESID 131 (F): H 8.714 8.714 8.220 0.494 RESID 132 (A): N 124.209 124.209 122.782 1.427 RESID 132 (A): HA 4.617 4.617 5.031 -0.414 RESID 132 (A): C 174.352 174.352 174.312 0.040 RESID 132 (A): CA 51.441 51.441 49.654 1.787 RESID 132 (A): CB 20.464 20.464 20.863 -0.399 RESID 132 (A): H 9.295 9.295 9.069 0.226 RESID 133 (P): HA 4.883 4.883 5.398 -0.515 RESID 133 (P): C 173.923 173.923 176.531 -2.608 RESID 133 (P): CA 63.071 63.071 62.603 0.468 RESID 133 (P): CB 31.603 31.603 32.596 -0.993 RESID 134 (R): N 126.071 126.071 124.432 1.639 RESID 134 (R): HA 4.255 4.255 4.694 -0.439 RESID 134 (R): C 177.065 177.065 176.482 0.583 RESID 134 (R): CA 57.164 57.164 54.313 2.851 RESID 134 (R): CB 32.183 32.183 31.616 0.567 RESID 134 (R): H 8.672 8.672 8.165 0.507 RESID 135 (E): N 125.683 125.683 119.765 5.918 RESID 135 (E): HA 4.353 4.353 4.338 0.015 RESID 135 (E): C 178.081 178.081 176.628 1.453 RESID 135 (E): CA 57.651 57.651 57.397 0.254 RESID 135 (E): CB 29.996 29.996 29.879 0.117 RESID 135 (E): H 8.603 8.603 8.883 -0.280 RESID 136 (G): N 110.031 110.031 106.667 3.364 RESID 136 (G): C 173.079 173.079 174.136 -1.057 RESID 136 (G): CA 45.778 45.778 44.889 0.889 RESID 136 (G): H 9.036 9.036 8.186 0.850 RESID 137 (F): HA 5.675 5.675 4.586 1.089 RESID 137 (F): C 174.936 174.936 175.364 -0.428 RESID 137 (F): CA 56.084 56.084 59.224 -3.140 RESID 137 (F): CB 44.696 44.696 39.827 4.869 RESID 138 (I): N 117.417 117.417 113.169 4.248 RESID 138 (I): HA 4.507 4.507 4.614 -0.107 RESID 138 (I): C 173.858 173.858 173.529 0.329 RESID 138 (I): CA 60.620 60.620 59.650 0.970 RESID 138 (I): CB 42.597 42.597 41.080 1.517 RESID 138 (I): H 8.777 8.777 8.225 0.552 RESID 139 (N): N 117.201 117.201 116.790 0.411 RESID 139 (N): HA 6.059 6.059 5.450 0.609 RESID 139 (N): C 173.721 173.721 173.881 -0.160 RESID 139 (N): CA 50.230 50.230 51.526 -1.296 RESID 139 (N): CB 43.861 43.861 42.384 1.477 RESID 139 (N): H 8.872 8.872 8.318 0.554 RESID 140 (Y): N 123.991 123.991 119.623 4.368 RESID 140 (Y): HA 5.178 5.178 4.774 0.404 RESID 140 (Y): C 174.791 174.791 175.036 -0.245 RESID 140 (Y): CA 57.072 57.072 57.920 -0.848 RESID 140 (Y): CB 41.670 41.670 40.289 1.381 RESID 140 (Y): H 9.526 9.526 8.999 0.527 RESID 141 (L): N 122.779 122.779 120.427 2.352 RESID 141 (L): C 175.404 175.404 177.448 -2.044 RESID 141 (L): CA 55.103 55.103 52.764 2.339 RESID 141 (L): CB 45.161 45.161 45.854 -0.693 RESID 141 (L): H 9.010 9.010 9.119 -0.109 RESID 142 (T): N 113.189 113.189 112.147 1.042 RESID 142 (T): HA 4.061 4.061 4.953 -0.892 RESID 142 (T): C 175.940 175.940 176.217 -0.277 RESID 142 (T): CA 61.389 61.389 60.576 0.813 RESID 142 (T): CB 69.779 69.779 71.266 -1.487 RESID 142 (T): H 7.737 7.737 8.318 -0.581 RESID 143 (R): N 120.975 120.975 120.644 0.331 RESID 143 (R): HA 3.938 3.938 4.066 -0.128 RESID 143 (R): C 178.690 178.690 177.120 1.570 RESID 143 (R): CA 59.748 59.748 58.883 0.865 RESID 143 (R): CB 30.145 30.145 29.333 0.812 RESID 143 (R): H 8.149 8.149 8.789 -0.640 RESID 144 (E): N 116.997 116.997 118.569 -1.572 RESID 144 (E): HA 4.109 4.109 4.372 -0.263 RESID 144 (E): C 178.442 178.442 177.547 0.895 RESID 144 (E): CA 59.863 59.863 58.235 1.628 RESID 144 (E): CB 29.582 29.582 30.002 -0.420 RESID 144 (E): H 8.622 8.622 7.839 0.783 RESID 145 (V): N 111.213 111.213 118.027 -6.814 RESID 145 (V): HA 4.411 4.411 4.054 0.357 RESID 145 (V): C 176.965 176.965 176.074 0.891 RESID 145 (V): CA 62.594 62.594 62.387 0.207 RESID 145 (V): CB 32.082 32.082 32.780 -0.698 RESID 145 (V): H 7.227 7.227 7.499 -0.272 RESID 146 (Y): N 123.512 123.512 121.458 2.054 RESID 146 (Y): HA 3.880 3.880 3.991 -0.111 RESID 146 (Y): C 176.377 176.377 176.738 -0.361 RESID 146 (Y): CA 62.537 62.537 61.929 0.608 RESID 146 (Y): CB 38.339 38.339 38.533 -0.194 RESID 146 (Y): H 8.492 8.492 8.931 -0.439 RESID 147 (R): N 116.680 116.680 117.744 -1.064 RESID 147 (R): HA 3.814 3.814 3.829 -0.015 RESID 147 (R): C 178.858 178.858 178.472 0.386 RESID 147 (R): CA 59.696 59.696 59.696 0.000 RESID 147 (R): CB 29.665 29.665 29.796 -0.131 RESID 147 (R): H 8.053 8.053 8.672 -0.619 RESID 148 (S): N 115.306 115.306 114.254 1.052 RESID 148 (S): HA 3.998 3.998 4.400 -0.402 RESID 148 (S): C 175.786 175.786 175.157 0.629 RESID 148 (S): CA 62.006 62.006 59.998 2.008 RESID 148 (S): H 7.139 7.139 7.408 -0.269 RESID 149 (Y): N 123.207 123.207 121.800 1.407 RESID 149 (Y): C 175.831 175.831 177.031 -1.200 RESID 149 (Y): CA 60.600 60.600 61.038 -0.438 RESID 149 (Y): CB 38.781 38.781 38.664 0.117 RESID 149 (Y): H 7.253 7.253 7.367 -0.114 RESID 150 (R): N 118.708 118.708 117.681 1.027 RESID 150 (R): HA 3.346 3.346 4.032 -0.686 RESID 150 (R): C 177.644 177.644 177.767 -0.123 RESID 150 (R): CA 57.323 57.323 57.010 0.313 RESID 150 (R): CB 28.854 28.854 29.418 -0.564 RESID 150 (R): H 8.441 8.441 7.748 0.693 RESID 151 (Q): N 116.551 116.551 117.599 -1.048 RESID 151 (Q): HA 3.957 3.957 4.114 -0.157 RESID 151 (Q): C 177.987 177.987 176.701 1.286 RESID 151 (Q): CA 58.341 58.341 58.173 0.168 RESID 151 (Q): CB 28.464 28.464 28.221 0.243 RESID 151 (Q): H 7.332 7.332 7.727 -0.395 RESID 152 (L): N 118.877 118.877 115.288 3.589 RESID 152 (L): HA 4.179 4.179 4.707 -0.528 RESID 152 (L): C 179.070 179.070 177.028 2.042 RESID 152 (L): CA 57.082 57.082 55.269 1.813 RESID 152 (L): CB 41.688 41.688 42.585 -0.897 RESID 152 (L): H 7.106 7.106 7.413 -0.307 RESID 153 (V): N 119.076 119.076 113.774 5.302 RESID 153 (V): HA 2.860 2.860 4.089 -1.229 RESID 153 (V): C 177.421 177.421 176.525 0.896 RESID 153 (V): CA 64.583 64.583 62.182 2.401 RESID 153 (V): CB 31.518 31.518 33.426 -1.908 RESID 153 (V): H 7.427 7.427 7.195 0.232 RESID 154 (D): N 119.888 119.888 122.194 -2.306 RESID 154 (D): C 177.422 177.422 176.271 1.151 RESID 154 (D): CA 56.071 56.071 53.963 2.108 RESID 154 (D): CB 40.349 40.349 41.663 -1.314 RESID 154 (D): H 7.930 7.930 7.671 0.259 RESID 155 (H): N 117.821 117.821 119.598 -1.777 RESID 155 (H): CA 57.756 57.756 56.440 1.316 RESID 155 (H): CB 30.180 30.180 30.503 -0.323 RESID 155 (H): H 7.680 7.680 8.290 -0.610 RESID 156 (H): N 119.180 119.180 118.962 0.218 RESID 156 (H): CA 57.931 57.931 54.067 3.864 RESID 156 (H): CB 30.300 30.300 31.314 -1.014 RESID 156 (H): H 7.868 7.868 8.352 -0.484 N HA C CA CB H RESID 49 (D): 0.478 ----- ----- -0.142 -0.469 0.661 RESID 51 (L): ----- -0.168 1.220 2.386 0.187 ----- RESID 52 (N): -3.118 -0.093 0.166 0.716 -0.888 -0.132 RESID 53 (S): -1.670 ----- ----- 1.025 0.081 0.071 RESID 54 (F): 1.286 ----- 2.131 1.655 0.291 0.180 RESID 55 (T): 1.540 0.695 0.445 0.414 0.147 0.131 RESID 56 (A): 2.045 0.010 0.378 0.534 0.019 0.751 RESID 57 (G): -3.327 ----- ----- 0.226 ----- -0.246 RESID 59 (P): ----- -0.067 0.138 1.822 -0.382 ----- RESID 60 (G): 2.099 ----- 0.615 0.668 ----- -0.357 RESID 61 (F): 0.933 ----- 0.313 1.519 -2.977 0.702 RESID 62 (V): 4.966 -0.339 -0.026 1.085 0.826 -1.041 RESID 63 (L): 1.358 -1.429 -1.106 0.598 1.703 -0.893 RESID 64 (D): -1.502 ----- 1.689 -1.063 -0.203 0.246 RESID 65 (T): ----- ----- -0.858 ----- -0.650 ----- RESID 66 (Q): 1.824 -0.281 2.086 1.335 -0.100 0.051 RESID 67 (A): -0.198 -0.216 -2.233 0.556 -0.185 0.311 RESID 68 (S): -1.742 -0.199 -0.414 2.504 -2.061 0.106 RESID 69 (V): 7.714 -0.201 -0.407 1.122 -0.010 0.570 RESID 70 (S): 3.328 -0.046 -0.952 2.230 ----- 0.009 RESID 71 (N): 0.405 0.141 -0.461 -0.468 0.242 -0.388 RESID 72 (G): -1.547 ----- 1.178 -0.005 ----- -0.159 RESID 73 (A): 1.787 -0.365 -0.340 0.735 -0.035 0.183 RESID 74 (T): -2.398 0.118 0.201 -0.120 -0.203 0.223 RESID 75 (F): -2.407 -0.319 -0.665 2.160 1.033 0.041 RESID 76 (L): 2.724 -0.071 -0.617 -0.093 0.241 0.573 RESID 77 (E): -4.169 -0.081 -0.265 0.878 0.277 -0.443 RESID 78 (S): -0.158 0.376 -0.228 -0.378 0.564 0.407 RESID 79 (P): ----- ----- ----- -0.115 -0.627 ----- RESID 80 (T): -0.158 0.077 -0.281 1.376 -0.239 0.205 RESID 81 (V): -0.391 0.585 -0.017 -3.410 2.496 0.060 RESID 82 (R): -0.917 -0.385 0.792 1.054 0.287 0.038 RESID 83 (R): -1.087 0.467 0.840 -1.222 -0.419 -0.555 RESID 84 (G): 4.394 ----- 1.837 1.690 ----- 0.912 RESID 85 (W): 1.588 -0.036 0.497 0.616 -0.006 1.916 RESID 86 (D): -3.261 -0.067 0.567 0.138 0.416 -0.706 RESID 87 (C): 3.350 0.000 -1.844 -3.873 11.064 0.074 RESID 88 (V): 0.222 -1.083 0.151 1.467 -0.810 -0.224 RESID 89 (R): -0.361 -0.369 0.750 1.154 0.366 0.089 RESID 90 (A): -1.939 -0.114 -1.359 -0.318 -0.757 -0.030 RESID 91 (C): 4.589 0.160 0.901 -3.921 12.563 0.297 RESID 92 (C): -2.531 0.085 -0.892 -2.465 15.297 0.658 RESID 93 (T): -2.610 0.265 -1.908 -2.700 0.307 0.098 RESID 94 (T): -0.024 -0.060 -1.608 -0.466 1.145 -0.340 RESID 95 (Q): 2.723 0.000 0.755 -0.992 -0.369 0.377 RESID 96 (N): 1.110 -0.719 -1.828 2.925 -1.954 0.662 RESID 97 (C): -5.067 -0.350 0.848 -1.518 16.222 -0.168 RESID 98 (N): -0.405 0.143 -2.291 -0.745 -1.987 0.425 RESID 99 (L): 0.229 ----- -0.698 2.555 -1.823 0.090 RESID 100 (A): -1.061 ----- -0.601 -0.728 0.363 -0.147 RESID 101 (L): 0.897 -0.159 -0.946 -0.409 0.734 0.419 RESID 102 (V): -0.033 0.500 -0.219 -0.057 -0.827 -0.050 RESID 103 (E): -0.212 0.531 1.929 -0.422 1.185 -0.559 RESID 104 (L): 1.086 -0.005 -0.591 2.007 -1.300 0.124 RESID 105 (Q): 3.316 ----- -1.800 -2.895 1.989 -0.056 RESID 106 (P): ----- -0.111 0.865 -0.020 -0.374 ----- RESID 107 (D): 1.278 -0.178 0.472 0.123 -1.371 0.090 RESID 108 (R): -1.565 -0.223 -0.973 -0.236 -0.766 -0.591 RESID 109 (G): 0.528 ----- 0.665 -0.750 ----- -0.455 RESID 110 (E): -1.619 -0.544 0.350 1.655 -1.179 -0.177 RESID 111 (D): -0.102 0.065 -0.600 -1.756 1.867 0.277 RESID 112 (A): 3.211 ----- 2.280 2.845 -1.520 -0.048 RESID 113 (I): -2.672 0.136 -0.430 0.225 0.015 -0.745 RESID 114 (A): -2.231 ----- 0.342 -1.502 0.963 0.077 RESID 115 (A): 0.478 -0.151 -0.097 1.724 1.705 0.024 RESID 116 (C): 0.626 0.171 4.017 -2.230 11.309 0.421 RESID 117 (F): 0.747 -0.003 -1.078 0.237 0.626 0.628 RESID 118 (L): -2.045 -0.252 -1.414 -0.367 -1.120 -0.527 RESID 119 (I): 2.476 -0.048 -1.574 -0.871 -0.742 -0.167 RESID 120 (N): -3.304 0.619 -0.024 -3.432 1.112 -0.395 RESID 121 (C): 7.872 0.356 -0.163 -3.890 16.012 2.166 RESID 122 (L): 5.073 -0.247 1.095 0.602 -1.316 0.538 RESID 123 (Y): -0.356 -0.738 -1.186 -0.371 -0.842 -0.053 RESID 124 (E): 2.312 -0.142 -0.590 0.198 -0.993 0.391 RESID 125 (Q): -1.878 -0.233 -0.164 0.663 -0.399 -0.145 RESID 126 (N): 0.914 ----- -0.984 0.106 0.706 0.080 RESID 127 (F): 2.445 0.253 0.697 1.151 0.939 0.241 RESID 128 (V): 0.486 ----- -0.110 -0.565 2.594 0.697 RESID 129 (C): -4.597 -0.409 -3.097 -3.629 18.469 -1.797 RESID 130 (K): -4.352 0.435 2.401 -0.854 1.387 0.347 RESID 131 (F): -1.577 -0.808 -1.103 1.372 0.711 0.494 RESID 132 (A): 1.427 -0.414 0.040 1.787 -0.399 0.226 RESID 133 (P): ----- -0.515 -2.608 0.468 -0.993 ----- RESID 134 (R): 1.639 -0.439 0.583 2.851 0.567 0.507 RESID 135 (E): 5.918 0.015 1.453 0.254 0.117 -0.280 RESID 136 (G): 3.364 ----- -1.057 0.889 ----- 0.850 RESID 137 (F): ----- 1.089 -0.428 -3.140 4.869 ----- RESID 138 (I): 4.248 -0.107 0.329 0.970 1.517 0.552 RESID 139 (N): 0.411 0.609 -0.160 -1.296 1.477 0.554 RESID 140 (Y): 4.368 0.404 -0.245 -0.848 1.381 0.527 RESID 141 (L): 2.352 ----- -2.044 2.339 -0.693 -0.109 RESID 142 (T): 1.042 -0.892 -0.277 0.813 -1.487 -0.581 RESID 143 (R): 0.331 -0.128 1.570 0.865 0.812 -0.640 RESID 144 (E): -1.572 -0.263 0.895 1.628 -0.420 0.783 RESID 145 (V): -6.814 0.357 0.891 0.207 -0.698 -0.272 RESID 146 (Y): 2.054 -0.111 -0.361 0.608 -0.194 -0.439 RESID 147 (R): -1.064 -0.015 0.386 0.000 -0.131 -0.619 RESID 148 (S): 1.052 -0.402 0.629 2.008 ----- -0.269 RESID 149 (Y): 1.407 ----- -1.200 -0.438 0.117 -0.114 RESID 150 (R): 1.027 -0.686 -0.123 0.313 -0.564 0.693 RESID 151 (Q): -1.048 -0.157 1.286 0.168 0.243 -0.395 RESID 152 (L): 3.589 -0.528 2.042 1.813 -0.897 -0.307 RESID 153 (V): 5.302 -1.229 0.896 2.401 -1.908 0.232 RESID 154 (D): -2.306 ----- 1.151 2.108 -1.314 0.259 RESID 155 (H): -1.777 ----- ----- 1.316 -0.323 -0.610 RESID 156 (H): 0.218 ----- ----- 3.864 -1.014 -0.484 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 99 Average Difference: -0.414 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 91 Average Difference: 0.066 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 100 Average Difference: 0.018 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.627 ppm Count: 106 Average Difference: -0.221 +/- 1.620 ppm DATA CS_STAT_INFO CB RMS: 4.054 ppm Count: 99 Average Difference: -1.000 +/- 3.949 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 99 Average Difference: -0.067 +/- 0.546 ppm