For BMRB entry 25405: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 119.357 2.842 RESID 80 (R): HA 4.352 4.352 3.959 0.393 RESID 80 (R): C 176.133 176.133 175.095 1.038 RESID 80 (R): CA 56.024 56.024 56.213 -0.189 RESID 80 (R): CB 31.318 31.318 29.231 2.087 RESID 80 (R): H 8.474 8.474 8.444 0.030 RESID 81 (K): N 123.340 123.340 119.440 3.900 RESID 81 (K): HA 4.375 4.375 4.243 0.132 RESID 81 (K): C 175.934 175.934 177.042 -1.108 RESID 81 (K): CA 56.097 56.097 55.672 0.425 RESID 81 (K): CB 33.467 33.467 32.894 0.573 RESID 81 (K): H 8.434 8.434 7.738 0.696 RESID 82 (V): N 122.504 122.504 123.401 -0.897 RESID 82 (V): HA 4.181 4.181 4.146 0.035 RESID 82 (V): C 175.028 175.028 175.967 -0.939 RESID 82 (V): CA 62.287 62.287 63.123 -0.836 RESID 82 (V): CB 33.225 33.225 31.590 1.635 RESID 82 (V): H 8.295 8.295 8.575 -0.280 RESID 83 (K): N 126.205 126.205 127.794 -1.589 RESID 83 (K): HA 4.720 4.720 4.859 -0.139 RESID 83 (K): C 174.804 174.804 175.198 -0.394 RESID 83 (K): CA 55.623 55.623 54.833 0.791 RESID 83 (K): CB 35.848 35.848 33.729 2.119 RESID 83 (K): H 8.409 8.409 9.200 -0.791 RESID 84 (Q): N 122.833 122.833 125.747 -2.914 RESID 84 (Q): HA 5.347 5.347 5.113 0.234 RESID 84 (Q): C 174.848 174.848 174.636 0.212 RESID 84 (Q): CA 54.179 54.179 55.056 -0.877 RESID 84 (Q): CB 32.453 32.453 31.307 1.146 RESID 84 (Q): H 8.691 8.691 8.759 -0.068 RESID 85 (Y): N 124.308 124.308 123.744 0.564 RESID 85 (Y): HA 4.981 4.981 5.259 -0.278 RESID 85 (Y): C 174.405 174.405 174.879 -0.474 RESID 85 (Y): CA 57.565 57.565 56.512 1.053 RESID 85 (Y): CB 42.310 42.310 43.203 -0.893 RESID 85 (Y): H 9.414 9.414 9.415 -0.001 RESID 86 (K): N 123.322 123.322 121.274 2.048 RESID 86 (K): HA 5.130 5.130 5.236 -0.106 RESID 86 (K): C 174.008 174.008 174.499 -0.491 RESID 86 (K): CA 54.191 54.191 54.559 -0.368 RESID 86 (K): CB 34.184 34.184 36.238 -2.054 RESID 86 (K): H 7.767 7.767 8.681 -0.914 RESID 87 (N): N 127.360 127.360 122.964 4.396 RESID 87 (N): HA 3.187 3.187 3.897 -0.710 RESID 87 (N): CA 49.491 49.491 49.120 0.371 RESID 87 (N): CB 38.196 38.196 38.452 -0.256 RESID 87 (N): H 8.652 8.652 8.639 0.013 RESID 88 (P): HA 3.837 3.837 3.821 0.016 RESID 88 (P): C 176.904 176.904 177.075 -0.171 RESID 88 (P): CA 63.354 63.354 64.679 -1.325 RESID 88 (P): CB 31.139 31.139 31.269 -0.130 RESID 89 (H): N 118.285 118.285 114.099 4.186 RESID 89 (H): HA 4.218 4.218 4.323 -0.105 RESID 89 (H): C 176.783 176.783 176.585 0.198 RESID 89 (H): CA 56.813 56.813 57.703 -0.890 RESID 89 (H): CB 29.306 29.306 29.559 -0.253 RESID 89 (H): H 7.533 7.533 7.511 0.022 RESID 90 (T): N 105.838 105.838 106.433 -0.595 RESID 90 (T): HA 4.449 4.449 4.462 -0.013 RESID 90 (T): C 176.027 176.027 175.983 0.044 RESID 90 (T): CA 60.832 60.832 61.894 -1.062 RESID 90 (T): CB 70.865 70.865 71.224 -0.359 RESID 90 (T): H 6.580 6.580 7.698 -1.118 RESID 91 (G): N 112.580 112.580 111.056 1.524 RESID 91 (G): C 173.576 173.576 174.508 -0.932 RESID 91 (G): CA 45.465 45.465 44.848 0.617 RESID 91 (G): H 8.118 8.118 8.234 -0.116 RESID 92 (E): N 121.238 121.238 121.453 -0.215 RESID 92 (E): HA 4.164 4.164 4.380 -0.216 RESID 92 (E): C 174.703 174.703 175.534 -0.831 RESID 92 (E): CA 57.366 57.366 57.110 0.256 RESID 92 (E): CB 32.374 32.374 30.855 1.519 RESID 92 (E): H 7.558 7.558 7.584 -0.026 RESID 93 (V): N 123.143 123.143 121.336 1.807 RESID 93 (V): HA 5.376 5.376 5.350 0.026 RESID 93 (V): C 176.758 176.758 175.897 0.861 RESID 93 (V): CA 60.860 60.860 61.042 -0.182 RESID 93 (V): CB 34.620 34.620 34.241 0.379 RESID 93 (V): H 8.448 8.448 8.526 -0.078 RESID 94 (I): N 123.123 123.123 122.950 0.173 RESID 94 (I): HA 4.721 4.721 4.919 -0.198 RESID 94 (I): C 174.281 174.281 174.056 0.225 RESID 94 (I): CA 59.235 59.235 59.733 -0.498 RESID 94 (I): CB 41.899 41.899 42.160 -0.261 RESID 94 (I): H 8.906 8.906 9.374 -0.468 RESID 95 (E): N 124.172 124.172 121.204 2.968 RESID 95 (E): HA 5.387 5.387 5.393 -0.006 RESID 95 (E): C 175.971 175.971 175.057 0.914 RESID 95 (E): CA 54.679 54.679 55.337 -0.658 RESID 95 (E): CB 32.274 32.274 33.042 -0.769 RESID 95 (E): H 8.562 8.562 8.385 0.177 RESID 96 (T): N 115.945 115.945 115.918 0.027 RESID 96 (T): HA 4.803 4.803 4.662 0.141 RESID 96 (T): C 173.196 173.196 173.971 -0.775 RESID 96 (T): CA 60.160 60.160 59.977 0.183 RESID 96 (T): CB 69.962 69.962 70.273 -0.311 RESID 96 (T): H 8.880 8.880 8.750 0.130 RESID 97 (K): N 125.018 125.018 123.940 1.078 RESID 97 (K): HA 4.717 4.717 4.470 0.247 RESID 97 (K): C 176.865 176.865 176.726 0.139 RESID 97 (K): CA 56.481 56.481 57.365 -0.884 RESID 97 (K): CB 33.226 33.226 32.852 0.374 RESID 97 (K): H 8.791 8.791 8.606 0.185 RESID 98 (G): N 110.685 110.685 106.369 4.316 RESID 98 (G): C 174.664 174.664 175.151 -0.487 RESID 98 (G): CA 45.314 45.314 44.757 0.557 RESID 98 (G): H 8.563 8.563 8.049 0.514 RESID 99 (G): N 108.582 108.582 108.041 0.541 RESID 99 (G): C 174.357 174.357 174.150 0.207 RESID 99 (G): CA 45.323 45.323 43.964 1.359 RESID 99 (G): H 8.448 8.448 7.888 0.560 RESID 100 (N): N 119.762 119.762 118.855 0.907 RESID 100 (N): HA 4.722 4.722 4.509 0.213 RESID 100 (N): C 174.556 174.556 174.416 0.140 RESID 100 (N): CA 52.964 52.964 53.408 -0.444 RESID 100 (N): CB 38.521 38.521 37.453 1.068 RESID 100 (N): H 8.434 8.434 8.468 -0.034 RESID 101 (H): N 123.978 123.978 126.445 -2.467 RESID 101 (H): HA 4.326 4.326 4.672 -0.346 RESID 101 (H): C 176.443 176.443 175.262 1.181 RESID 101 (H): CA 57.774 57.774 55.113 2.661 RESID 101 (H): CB 32.692 32.692 30.633 2.059 RESID 101 (H): H 7.876 7.876 8.026 -0.150 RESID 102 (K): N 128.495 128.495 127.938 0.557 RESID 102 (K): HA 3.891 3.891 3.796 0.095 RESID 102 (K): C 178.607 178.607 177.598 1.009 RESID 102 (K): CA 60.396 60.396 59.496 0.900 RESID 102 (K): CB 32.652 32.652 31.660 0.992 RESID 102 (K): H 8.653 8.653 8.618 0.035 RESID 103 (T): N 119.551 119.551 113.906 5.645 RESID 103 (T): HA 3.863 3.863 3.842 0.021 RESID 103 (T): C 175.324 175.324 176.222 -0.898 RESID 103 (T): CA 66.068 66.068 66.217 -0.149 RESID 103 (T): CB 67.815 67.815 68.040 -0.225 RESID 103 (T): H 9.160 9.160 7.687 1.473 RESID 104 (L): N 122.074 122.074 122.064 0.010 RESID 104 (L): HA 3.388 3.388 3.738 -0.350 RESID 104 (L): C 178.813 178.813 177.553 1.260 RESID 104 (L): CA 57.818 57.818 57.620 0.198 RESID 104 (L): CB 41.881 41.881 41.536 0.345 RESID 104 (L): H 7.367 7.367 8.103 -0.736 RESID 105 (K): N 117.865 117.865 119.639 -1.774 RESID 105 (K): HA 3.849 3.849 3.794 0.055 RESID 105 (K): C 179.817 179.817 178.756 1.061 RESID 105 (K): CA 60.391 60.391 60.102 0.289 RESID 105 (K): CB 32.261 32.261 32.151 0.110 RESID 105 (K): H 7.849 7.849 7.614 0.235 RESID 106 (E): N 121.870 121.870 119.128 2.742 RESID 106 (E): HA 4.162 4.162 4.048 0.114 RESID 106 (E): C 180.218 180.218 179.377 0.841 RESID 106 (E): CA 59.431 59.431 59.576 -0.145 RESID 106 (E): CB 29.164 29.164 29.539 -0.375 RESID 106 (E): H 7.648 7.648 8.376 -0.728 RESID 107 (W): N 121.657 121.657 119.792 1.865 RESID 107 (W): HA 5.116 5.116 4.870 0.246 RESID 107 (W): C 179.165 179.165 179.012 0.153 RESID 107 (W): CA 58.579 58.579 58.849 -0.270 RESID 107 (W): CB 29.541 29.541 29.027 0.514 RESID 107 (W): H 8.982 8.982 7.868 1.114 RESID 108 (K): N 120.169 120.169 119.511 0.658 RESID 108 (K): HA 3.713 3.713 3.978 -0.265 RESID 108 (K): C 178.751 178.751 179.582 -0.831 RESID 108 (K): CA 60.859 60.859 59.658 1.200 RESID 108 (K): CB 32.750 32.750 32.154 0.596 RESID 108 (K): H 8.818 8.818 8.563 0.255 RESID 109 (A): N 121.907 121.907 121.159 0.748 RESID 109 (A): HA 4.149 4.149 4.168 -0.019 RESID 109 (A): C 178.566 178.566 179.071 -0.505 RESID 109 (A): CA 54.564 54.564 54.532 0.032 RESID 109 (A): CB 18.198 18.198 18.500 -0.301 RESID 109 (A): H 7.837 7.837 8.125 -0.288 RESID 110 (K): N 117.920 117.920 116.270 1.650 RESID 110 (K): HA 3.986 3.986 4.044 -0.058 RESID 110 (K): C 177.690 177.690 176.915 0.775 RESID 110 (K): CA 58.485 58.485 57.702 0.783 RESID 110 (K): CB 33.449 33.449 33.087 0.362 RESID 110 (K): H 7.507 7.507 7.855 -0.348 RESID 111 (W): N 116.600 116.600 118.429 -1.829 RESID 111 (W): C 176.424 176.424 175.961 0.463 RESID 111 (W): CB 30.375 30.375 30.944 -0.569 RESID 111 (W): H 8.664 8.664 8.191 0.473 RESID 112 (G): N 111.111 111.111 107.588 3.523 RESID 112 (G): CA 43.957 43.957 44.465 -0.508 RESID 112 (G): H 7.520 7.520 7.592 -0.072 RESID 113 (P): HA 3.970 3.970 4.152 -0.182 RESID 113 (P): C 178.341 178.341 178.330 0.011 RESID 113 (P): CA 65.860 65.860 64.681 1.179 RESID 113 (P): CB 32.106 32.106 32.078 0.028 RESID 114 (E): N 118.156 118.156 119.251 -1.095 RESID 114 (E): HA 3.955 3.955 4.038 -0.083 RESID 114 (E): C 179.645 179.645 178.403 1.242 RESID 114 (E): CA 59.912 59.912 59.593 0.320 RESID 114 (E): CB 28.713 28.713 28.934 -0.221 RESID 114 (E): H 8.440 8.440 8.678 -0.238 RESID 115 (A): N 123.599 123.599 122.784 0.815 RESID 115 (A): HA 3.933 3.933 4.093 -0.160 RESID 115 (A): C 179.579 179.579 179.313 0.266 RESID 115 (A): CA 54.530 54.530 54.646 -0.116 RESID 115 (A): CB 17.863 17.863 18.201 -0.338 RESID 115 (A): H 8.156 8.156 7.496 0.660 RESID 116 (V): N 116.701 116.701 117.234 -0.533 RESID 116 (V): HA 1.925 1.925 2.265 -0.340 RESID 116 (V): C 178.521 178.521 178.091 0.430 RESID 116 (V): CA 64.945 64.945 65.778 -0.833 RESID 116 (V): CB 31.321 31.321 31.424 -0.103 RESID 116 (V): H 7.088 7.088 7.762 -0.674 RESID 117 (E): N 116.601 116.601 118.337 -1.736 RESID 117 (E): HA 4.435 4.435 4.288 0.147 RESID 117 (E): C 179.423 179.423 179.498 -0.075 RESID 117 (E): CA 58.707 58.707 58.816 -0.110 RESID 117 (E): CB 28.664 28.664 28.896 -0.232 RESID 117 (E): H 7.863 7.863 8.340 -0.477 RESID 118 (S): N 116.178 116.178 115.104 1.074 RESID 118 (S): HA 4.539 4.539 4.317 0.222 RESID 118 (S): C 175.218 175.218 175.782 -0.564 RESID 118 (S): CA 60.573 60.573 60.437 0.136 RESID 118 (S): CB 63.655 63.655 63.072 0.583 RESID 118 (S): H 7.570 7.570 7.715 -0.145 RESID 119 (W): N 124.614 124.614 119.425 5.189 RESID 119 (W): HA 5.021 5.021 4.625 0.396 RESID 119 (W): C 176.759 176.759 176.098 0.661 RESID 119 (W): CA 54.810 54.810 55.557 -0.747 RESID 119 (W): CB 28.687 28.687 28.636 0.051 RESID 119 (W): H 7.927 7.927 7.212 0.715 RESID 120 (A): N 122.821 122.821 122.180 0.641 RESID 120 (A): HA 4.761 4.761 4.478 0.283 RESID 120 (A): C 178.400 178.400 177.385 1.015 RESID 120 (A): CA 51.775 51.775 51.706 0.069 RESID 120 (A): CB 19.824 19.824 19.438 0.386 RESID 120 (A): H 7.304 7.304 7.239 0.065 RESID 121 (T): N 116.811 116.811 114.714 2.097 RESID 121 (T): HA 4.395 4.395 4.594 -0.199 RESID 121 (T): C 173.569 173.569 174.057 -0.488 RESID 121 (T): CA 61.393 61.393 60.551 0.842 RESID 121 (T): CB 71.097 71.097 70.908 0.189 RESID 121 (T): H 8.689 8.689 8.616 0.073 RESID 122 (L): N 125.883 125.883 128.664 -2.781 RESID 122 (L): HA 4.541 4.541 4.631 -0.090 RESID 122 (L): C 176.974 176.974 177.272 -0.298 RESID 122 (L): CA 55.013 55.013 54.614 0.400 RESID 122 (L): CB 42.365 42.365 42.291 0.075 RESID 122 (L): H 8.486 8.486 9.008 -0.522 RESID 123 (L): N 125.350 125.350 125.138 0.212 RESID 123 (L): HA 4.361 4.361 4.330 0.031 RESID 123 (L): C 177.665 177.665 176.968 0.697 RESID 123 (L): CA 55.096 55.096 55.033 0.063 RESID 123 (L): CB 42.523 42.523 39.385 3.139 RESID 123 (L): H 8.409 8.409 8.604 -0.195 RESID 124 (G): N 110.271 110.271 107.218 3.053 RESID 124 (G): C 173.812 173.812 173.321 0.491 RESID 124 (G): CA 45.300 45.300 45.421 -0.121 RESID 124 (G): H 8.461 8.461 8.149 0.312 N HA C CA CB H RESID 81 (K): 3.900 0.132 -1.108 0.425 0.573 0.696 RESID 82 (V): -0.897 0.035 -0.939 -0.836 1.635 -0.280 RESID 83 (K): -1.589 -0.139 -0.394 0.791 2.119 -0.791 RESID 84 (Q): -2.914 0.234 0.212 -0.877 1.146 -0.068 RESID 85 (Y): 0.564 -0.278 -0.474 1.053 -0.893 -0.001 RESID 86 (K): 2.048 -0.106 -0.491 -0.368 -2.054 -0.914 RESID 87 (N): 4.396 -0.710 ----- 0.371 -0.256 0.013 RESID 88 (P): ----- 0.016 -0.171 -1.325 -0.130 ----- RESID 89 (H): 4.186 -0.105 0.198 -0.890 -0.253 0.022 RESID 90 (T): -0.595 -0.013 0.044 -1.062 -0.359 -1.118 RESID 91 (G): 1.524 ----- -0.932 0.617 ----- -0.116 RESID 92 (E): -0.215 -0.216 -0.831 0.256 1.519 -0.026 RESID 93 (V): 1.807 0.026 0.861 -0.182 0.379 -0.078 RESID 94 (I): 0.173 -0.198 0.225 -0.498 -0.261 -0.468 RESID 95 (E): 2.968 -0.006 0.914 -0.658 -0.769 0.177 RESID 96 (T): 0.027 0.141 -0.775 0.183 -0.311 0.130 RESID 97 (K): 1.078 0.247 0.139 -0.884 0.374 0.185 RESID 98 (G): 4.316 ----- -0.487 0.557 ----- 0.514 RESID 99 (G): 0.541 ----- 0.207 1.359 ----- 0.560 RESID 100 (N): 0.907 0.213 0.140 -0.444 1.068 -0.034 RESID 101 (H): -2.467 -0.346 1.181 2.661 2.059 -0.150 RESID 102 (K): 0.557 0.095 1.009 0.900 0.992 0.035 RESID 103 (T): 5.645 0.021 -0.898 -0.149 -0.225 1.473 RESID 104 (L): 0.010 -0.350 1.260 0.198 0.345 -0.736 RESID 105 (K): -1.774 0.055 1.061 0.289 0.110 0.235 RESID 106 (E): 2.742 0.114 0.841 -0.145 -0.375 -0.728 RESID 107 (W): 1.865 0.246 0.153 -0.270 0.514 1.114 RESID 108 (K): 0.658 -0.265 -0.831 1.200 0.596 0.255 RESID 109 (A): 0.748 -0.019 -0.505 0.032 -0.301 -0.288 RESID 110 (K): 1.650 -0.058 0.775 0.783 0.362 -0.348 RESID 111 (W): -1.829 ----- 0.463 ----- -0.569 0.473 RESID 112 (G): 3.523 ----- ----- -0.508 ----- -0.072 RESID 113 (P): ----- -0.182 0.011 1.179 0.028 ----- RESID 114 (E): -1.095 -0.083 1.242 0.320 -0.221 -0.238 RESID 115 (A): 0.815 -0.160 0.266 -0.116 -0.338 0.660 RESID 116 (V): -0.533 -0.340 0.430 -0.833 -0.103 -0.674 RESID 117 (E): -1.736 0.147 -0.075 -0.110 -0.232 -0.477 RESID 118 (S): 1.074 0.222 -0.564 0.136 0.583 -0.145 RESID 119 (W): 5.189 0.396 0.661 -0.747 0.051 0.715 RESID 120 (A): 0.641 0.283 1.015 0.069 0.386 0.065 RESID 121 (T): 2.097 -0.199 -0.488 0.842 0.189 0.073 RESID 122 (L): -2.781 -0.090 -0.298 0.400 0.075 -0.522 RESID 123 (L): 0.212 0.031 0.697 0.063 3.139 -0.195 RESID 124 (G): 3.053 ----- 0.491 -0.121 ----- 0.312 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 43 Average Difference: -1.008 +/- 2.158 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 49 Average Difference: -0.031 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.700 ppm Count: 43 Average Difference: -0.123 +/- 0.698 ppm DATA CS_STAT_INFO CA RMS: 0.766 ppm Count: 44 Average Difference: -0.079 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 40 Average Difference: -0.317 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 43 Average Difference: 0.017 +/- 0.520 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 119.893 2.306 RESID 80 (R): HA 4.352 4.352 3.875 0.477 RESID 80 (R): C 176.133 176.133 175.104 1.029 RESID 80 (R): CA 56.024 56.024 56.967 -0.943 RESID 80 (R): CB 31.318 31.318 28.396 2.922 RESID 80 (R): H 8.474 8.474 8.609 -0.135 RESID 81 (K): N 123.340 123.340 118.230 5.110 RESID 81 (K): HA 4.375 4.375 4.521 -0.146 RESID 81 (K): C 175.934 175.934 175.514 0.420 RESID 81 (K): CA 56.097 56.097 54.741 1.356 RESID 81 (K): CB 33.467 33.467 35.281 -1.814 RESID 81 (K): H 8.434 8.434 7.732 0.702 RESID 82 (V): N 122.504 122.504 122.374 0.130 RESID 82 (V): HA 4.181 4.181 4.176 0.005 RESID 82 (V): C 175.028 175.028 175.600 -0.572 RESID 82 (V): CA 62.287 62.287 62.456 -0.170 RESID 82 (V): CB 33.225 33.225 31.968 1.257 RESID 82 (V): H 8.295 8.295 8.646 -0.351 RESID 83 (K): N 126.205 126.205 126.152 0.053 RESID 83 (K): HA 4.720 4.720 4.894 -0.174 RESID 83 (K): C 174.804 174.804 175.110 -0.306 RESID 83 (K): CA 55.623 55.623 54.688 0.935 RESID 83 (K): CB 35.848 35.848 34.315 1.533 RESID 83 (K): H 8.409 8.409 9.151 -0.742 RESID 84 (Q): N 122.833 122.833 125.450 -2.617 RESID 84 (Q): HA 5.347 5.347 5.056 0.291 RESID 84 (Q): C 174.848 174.848 174.639 0.209 RESID 84 (Q): CA 54.179 54.179 55.160 -0.981 RESID 84 (Q): CB 32.453 32.453 31.315 1.138 RESID 84 (Q): H 8.691 8.691 8.777 -0.086 RESID 85 (Y): N 124.308 124.308 122.775 1.533 RESID 85 (Y): HA 4.981 4.981 5.226 -0.245 RESID 85 (Y): C 174.405 174.405 174.823 -0.418 RESID 85 (Y): CA 57.565 57.565 56.654 0.911 RESID 85 (Y): CB 42.310 42.310 43.214 -0.904 RESID 85 (Y): H 9.414 9.414 9.343 0.071 RESID 86 (K): N 123.322 123.322 121.447 1.875 RESID 86 (K): HA 5.130 5.130 5.223 -0.093 RESID 86 (K): C 174.008 174.008 174.443 -0.435 RESID 86 (K): CA 54.191 54.191 54.475 -0.284 RESID 86 (K): CB 34.184 34.184 36.205 -2.021 RESID 86 (K): H 7.767 7.767 8.683 -0.916 RESID 87 (N): N 127.360 127.360 122.982 4.378 RESID 87 (N): HA 3.187 3.187 3.839 -0.652 RESID 87 (N): CA 49.491 49.491 49.033 0.458 RESID 87 (N): CB 38.196 38.196 38.374 -0.178 RESID 87 (N): H 8.652 8.652 8.611 0.041 RESID 88 (P): HA 3.837 3.837 3.816 0.021 RESID 88 (P): C 176.904 176.904 177.144 -0.240 RESID 88 (P): CA 63.354 63.354 64.602 -1.248 RESID 88 (P): CB 31.139 31.139 31.207 -0.068 RESID 89 (H): N 118.285 118.285 112.311 5.974 RESID 89 (H): HA 4.218 4.218 4.399 -0.181 RESID 89 (H): C 176.783 176.783 176.283 0.500 RESID 89 (H): CA 56.813 56.813 57.402 -0.589 RESID 89 (H): CB 29.306 29.306 29.899 -0.593 RESID 89 (H): H 7.533 7.533 7.390 0.143 RESID 90 (T): N 105.838 105.838 106.718 -0.880 RESID 90 (T): HA 4.449 4.449 4.422 0.027 RESID 90 (T): C 176.027 176.027 175.543 0.484 RESID 90 (T): CA 60.832 60.832 61.716 -0.884 RESID 90 (T): CB 70.865 70.865 71.937 -1.072 RESID 90 (T): H 6.580 6.580 7.452 -0.872 RESID 91 (G): N 112.580 112.580 111.002 1.578 RESID 91 (G): C 173.576 173.576 174.472 -0.896 RESID 91 (G): CA 45.465 45.465 44.844 0.620 RESID 91 (G): H 8.118 8.118 8.263 -0.145 RESID 92 (E): N 121.238 121.238 121.349 -0.111 RESID 92 (E): HA 4.164 4.164 4.410 -0.246 RESID 92 (E): C 174.703 174.703 175.489 -0.786 RESID 92 (E): CA 57.366 57.366 56.889 0.477 RESID 92 (E): CB 32.374 32.374 30.903 1.471 RESID 92 (E): H 7.558 7.558 7.545 0.013 RESID 93 (V): N 123.143 123.143 121.114 2.029 RESID 93 (V): HA 5.376 5.376 5.339 0.037 RESID 93 (V): C 176.758 176.758 175.883 0.875 RESID 93 (V): CA 60.860 60.860 61.062 -0.202 RESID 93 (V): CB 34.620 34.620 34.245 0.375 RESID 93 (V): H 8.448 8.448 8.526 -0.078 RESID 94 (I): N 123.123 123.123 122.949 0.174 RESID 94 (I): HA 4.721 4.721 4.933 -0.212 RESID 94 (I): C 174.281 174.281 174.070 0.211 RESID 94 (I): CA 59.235 59.235 59.723 -0.488 RESID 94 (I): CB 41.899 41.899 42.169 -0.270 RESID 94 (I): H 8.906 8.906 9.376 -0.470 RESID 95 (E): N 124.172 124.172 121.000 3.172 RESID 95 (E): HA 5.387 5.387 5.312 0.075 RESID 95 (E): C 175.971 175.971 175.079 0.892 RESID 95 (E): CA 54.679 54.679 55.200 -0.521 RESID 95 (E): CB 32.274 32.274 33.202 -0.928 RESID 95 (E): H 8.562 8.562 8.451 0.111 RESID 96 (T): N 115.945 115.945 115.461 0.484 RESID 96 (T): HA 4.803 4.803 4.642 0.161 RESID 96 (T): C 173.196 173.196 173.688 -0.492 RESID 96 (T): CA 60.160 60.160 60.298 -0.138 RESID 96 (T): CB 69.962 69.962 70.741 -0.779 RESID 96 (T): H 8.880 8.880 8.727 0.153 RESID 97 (K): N 125.018 125.018 123.262 1.756 RESID 97 (K): HA 4.717 4.717 4.436 0.281 RESID 97 (K): C 176.865 176.865 176.950 -0.085 RESID 97 (K): CA 56.481 56.481 56.691 -0.209 RESID 97 (K): CB 33.226 33.226 32.764 0.462 RESID 97 (K): H 8.791 8.791 8.519 0.272 RESID 98 (G): N 110.685 110.685 107.023 3.662 RESID 98 (G): C 174.664 174.664 175.281 -0.617 RESID 98 (G): CA 45.314 45.314 44.827 0.487 RESID 98 (G): H 8.563 8.563 8.001 0.562 RESID 99 (G): N 108.582 108.582 108.028 0.554 RESID 99 (G): C 174.357 174.357 174.168 0.189 RESID 99 (G): CA 45.323 45.323 43.990 1.333 RESID 99 (G): H 8.448 8.448 7.959 0.489 RESID 100 (N): N 119.762 119.762 118.841 0.921 RESID 100 (N): HA 4.722 4.722 4.515 0.207 RESID 100 (N): C 174.556 174.556 174.429 0.127 RESID 100 (N): CA 52.964 52.964 53.353 -0.389 RESID 100 (N): CB 38.521 38.521 37.447 1.074 RESID 100 (N): H 8.434 8.434 8.463 -0.029 RESID 101 (H): N 123.978 123.978 126.459 -2.481 RESID 101 (H): HA 4.326 4.326 4.664 -0.338 RESID 101 (H): C 176.443 176.443 175.300 1.143 RESID 101 (H): CA 57.774 57.774 55.182 2.592 RESID 101 (H): CB 32.692 32.692 30.558 2.134 RESID 101 (H): H 7.876 7.876 8.030 -0.154 RESID 102 (K): N 128.495 128.495 128.055 0.440 RESID 102 (K): HA 3.891 3.891 3.819 0.072 RESID 102 (K): C 178.607 178.607 177.554 1.053 RESID 102 (K): CA 60.396 60.396 59.331 1.065 RESID 102 (K): CB 32.652 32.652 31.635 1.017 RESID 102 (K): H 8.653 8.653 8.580 0.073 RESID 103 (T): N 119.551 119.551 114.045 5.506 RESID 103 (T): HA 3.863 3.863 3.857 0.006 RESID 103 (T): C 175.324 175.324 176.148 -0.824 RESID 103 (T): CA 66.068 66.068 66.669 -0.601 RESID 103 (T): CB 67.815 67.815 68.066 -0.251 RESID 103 (T): H 9.160 9.160 7.726 1.434 RESID 104 (L): N 122.074 122.074 121.971 0.103 RESID 104 (L): HA 3.388 3.388 3.731 -0.343 RESID 104 (L): C 178.813 178.813 177.562 1.251 RESID 104 (L): CA 57.818 57.818 57.511 0.307 RESID 104 (L): CB 41.881 41.881 41.568 0.313 RESID 104 (L): H 7.367 7.367 8.106 -0.739 RESID 105 (K): N 117.865 117.865 119.730 -1.865 RESID 105 (K): HA 3.849 3.849 3.799 0.050 RESID 105 (K): C 179.817 179.817 178.734 1.083 RESID 105 (K): CA 60.391 60.391 60.082 0.309 RESID 105 (K): CB 32.261 32.261 32.145 0.116 RESID 105 (K): H 7.849 7.849 7.565 0.284 RESID 106 (E): N 121.870 121.870 119.186 2.684 RESID 106 (E): HA 4.162 4.162 4.040 0.122 RESID 106 (E): C 180.218 180.218 179.377 0.841 RESID 106 (E): CA 59.431 59.431 59.615 -0.184 RESID 106 (E): CB 29.164 29.164 29.532 -0.368 RESID 106 (E): H 7.648 7.648 8.423 -0.775 RESID 107 (W): N 121.657 121.657 119.508 2.149 RESID 107 (W): HA 5.116 5.116 4.884 0.232 RESID 107 (W): C 179.165 179.165 178.994 0.171 RESID 107 (W): CA 58.579 58.579 58.692 -0.113 RESID 107 (W): CB 29.541 29.541 29.009 0.532 RESID 107 (W): H 8.982 8.982 7.753 1.229 RESID 108 (K): N 120.169 120.169 119.714 0.455 RESID 108 (K): HA 3.713 3.713 3.977 -0.264 RESID 108 (K): C 178.751 178.751 179.599 -0.848 RESID 108 (K): CA 60.859 60.859 59.647 1.212 RESID 108 (K): CB 32.750 32.750 32.123 0.627 RESID 108 (K): H 8.818 8.818 8.478 0.340 RESID 109 (A): N 121.907 121.907 121.134 0.773 RESID 109 (A): HA 4.149 4.149 4.166 -0.017 RESID 109 (A): C 178.566 178.566 179.050 -0.484 RESID 109 (A): CA 54.564 54.564 54.517 0.047 RESID 109 (A): CB 18.198 18.198 18.496 -0.298 RESID 109 (A): H 7.837 7.837 8.105 -0.268 RESID 110 (K): N 117.920 117.920 116.251 1.669 RESID 110 (K): HA 3.986 3.986 4.042 -0.056 RESID 110 (K): C 177.690 177.690 176.852 0.838 RESID 110 (K): CA 58.485 58.485 57.694 0.791 RESID 110 (K): CB 33.449 33.449 33.126 0.323 RESID 110 (K): H 7.507 7.507 7.841 -0.334 RESID 111 (W): N 116.600 116.600 118.306 -1.706 RESID 111 (W): C 176.424 176.424 175.946 0.478 RESID 111 (W): CB 30.375 30.375 31.079 -0.704 RESID 111 (W): H 8.664 8.664 8.207 0.457 RESID 112 (G): N 111.111 111.111 107.396 3.715 RESID 112 (G): CA 43.957 43.957 44.477 -0.520 RESID 112 (G): H 7.520 7.520 7.575 -0.055 RESID 113 (P): HA 3.970 3.970 4.161 -0.191 RESID 113 (P): C 178.341 178.341 178.411 -0.070 RESID 113 (P): CA 65.860 65.860 64.737 1.123 RESID 113 (P): CB 32.106 32.106 32.168 -0.062 RESID 114 (E): N 118.156 118.156 119.162 -1.006 RESID 114 (E): HA 3.955 3.955 3.990 -0.035 RESID 114 (E): C 179.645 179.645 178.242 1.403 RESID 114 (E): CA 59.912 59.912 59.719 0.193 RESID 114 (E): CB 28.713 28.713 28.767 -0.054 RESID 114 (E): H 8.440 8.440 8.728 -0.288 RESID 115 (A): N 123.599 123.599 122.831 0.768 RESID 115 (A): HA 3.933 3.933 4.103 -0.170 RESID 115 (A): C 179.579 179.579 179.305 0.274 RESID 115 (A): CA 54.530 54.530 54.517 0.014 RESID 115 (A): CB 17.863 17.863 18.155 -0.292 RESID 115 (A): H 8.156 8.156 7.860 0.296 RESID 116 (V): N 116.701 116.701 117.359 -0.658 RESID 116 (V): HA 1.925 1.925 2.330 -0.405 RESID 116 (V): C 178.521 178.521 178.150 0.371 RESID 116 (V): CA 64.945 64.945 65.919 -0.974 RESID 116 (V): CB 31.321 31.321 31.509 -0.188 RESID 116 (V): H 7.088 7.088 7.833 -0.745 RESID 117 (E): N 116.601 116.601 118.604 -2.003 RESID 117 (E): HA 4.435 4.435 4.273 0.162 RESID 117 (E): C 179.423 179.423 179.477 -0.054 RESID 117 (E): CA 58.707 58.707 59.061 -0.354 RESID 117 (E): CB 28.664 28.664 29.251 -0.587 RESID 117 (E): H 7.863 7.863 8.337 -0.474 RESID 118 (S): N 116.178 116.178 114.655 1.523 RESID 118 (S): HA 4.539 4.539 4.346 0.193 RESID 118 (S): C 175.218 175.218 175.754 -0.536 RESID 118 (S): CA 60.573 60.573 60.127 0.446 RESID 118 (S): CB 63.655 63.655 63.075 0.580 RESID 118 (S): H 7.570 7.570 7.705 -0.135 RESID 119 (W): N 124.614 124.614 119.891 4.723 RESID 119 (W): HA 5.021 5.021 4.607 0.414 RESID 119 (W): C 176.759 176.759 176.110 0.649 RESID 119 (W): CA 54.810 54.810 55.677 -0.867 RESID 119 (W): CB 28.687 28.687 28.716 -0.029 RESID 119 (W): H 7.927 7.927 7.281 0.646 RESID 120 (A): N 122.821 122.821 122.207 0.614 RESID 120 (A): HA 4.761 4.761 4.280 0.481 RESID 120 (A): C 178.400 178.400 177.439 0.961 RESID 120 (A): CA 51.775 51.775 51.846 -0.071 RESID 120 (A): CB 19.824 19.824 19.291 0.532 RESID 120 (A): H 7.304 7.304 7.185 0.119 RESID 121 (T): N 116.811 116.811 115.242 1.569 RESID 121 (T): HA 4.395 4.395 4.588 -0.193 RESID 121 (T): C 173.569 173.569 174.134 -0.565 RESID 121 (T): CA 61.393 61.393 60.422 0.971 RESID 121 (T): CB 71.097 71.097 70.719 0.379 RESID 121 (T): H 8.689 8.689 8.528 0.161 RESID 122 (L): N 125.883 125.883 128.366 -2.483 RESID 122 (L): HA 4.541 4.541 4.639 -0.098 RESID 122 (L): C 176.974 176.974 176.738 0.236 RESID 122 (L): CA 55.013 55.013 55.630 -0.617 RESID 122 (L): CB 42.365 42.365 42.224 0.141 RESID 122 (L): H 8.486 8.486 8.674 -0.188 RESID 123 (L): N 125.350 125.350 124.687 0.663 RESID 123 (L): HA 4.361 4.361 4.643 -0.282 RESID 123 (L): C 177.665 177.665 177.115 0.550 RESID 123 (L): CA 55.096 55.096 53.623 1.473 RESID 123 (L): CB 42.523 42.523 43.510 -0.987 RESID 123 (L): H 8.409 8.409 8.650 -0.241 RESID 124 (G): N 110.271 110.271 105.325 4.946 RESID 124 (G): C 173.812 173.812 174.311 -0.499 RESID 124 (G): CA 45.300 45.300 45.046 0.254 RESID 124 (G): H 8.461 8.461 8.330 0.131 N HA C CA CB H RESID 81 (K): 5.110 -0.146 0.420 1.356 -1.814 0.702 RESID 82 (V): 0.130 0.005 -0.572 -0.170 1.257 -0.351 RESID 83 (K): 0.053 -0.174 -0.306 0.935 1.533 -0.742 RESID 84 (Q): -2.617 0.291 0.209 -0.981 1.138 -0.086 RESID 85 (Y): 1.533 -0.245 -0.418 0.911 -0.904 0.071 RESID 86 (K): 1.875 -0.093 -0.435 -0.284 -2.021 -0.916 RESID 87 (N): 4.378 -0.652 ----- 0.458 -0.178 0.041 RESID 88 (P): ----- 0.021 -0.240 -1.248 -0.068 ----- RESID 89 (H): 5.974 -0.181 0.500 -0.589 -0.593 0.143 RESID 90 (T): -0.880 0.027 0.484 -0.884 -1.072 -0.872 RESID 91 (G): 1.578 ----- -0.896 0.620 ----- -0.145 RESID 92 (E): -0.111 -0.246 -0.786 0.477 1.471 0.013 RESID 93 (V): 2.029 0.037 0.875 -0.202 0.375 -0.078 RESID 94 (I): 0.174 -0.212 0.211 -0.488 -0.270 -0.470 RESID 95 (E): 3.172 0.075 0.892 -0.521 -0.928 0.111 RESID 96 (T): 0.484 0.161 -0.492 -0.138 -0.779 0.153 RESID 97 (K): 1.756 0.281 -0.085 -0.209 0.462 0.272 RESID 98 (G): 3.662 ----- -0.617 0.487 ----- 0.562 RESID 99 (G): 0.554 ----- 0.189 1.333 ----- 0.489 RESID 100 (N): 0.921 0.207 0.127 -0.389 1.074 -0.029 RESID 101 (H): -2.481 -0.338 1.143 2.592 2.134 -0.154 RESID 102 (K): 0.440 0.072 1.053 1.065 1.017 0.073 RESID 103 (T): 5.506 0.006 -0.824 -0.601 -0.251 1.434 RESID 104 (L): 0.103 -0.343 1.251 0.307 0.313 -0.739 RESID 105 (K): -1.865 0.050 1.083 0.309 0.116 0.284 RESID 106 (E): 2.684 0.122 0.841 -0.184 -0.368 -0.775 RESID 107 (W): 2.149 0.232 0.171 -0.113 0.532 1.229 RESID 108 (K): 0.455 -0.264 -0.848 1.212 0.627 0.340 RESID 109 (A): 0.773 -0.017 -0.484 0.047 -0.298 -0.268 RESID 110 (K): 1.669 -0.056 0.838 0.791 0.323 -0.334 RESID 111 (W): -1.706 ----- 0.478 ----- -0.704 0.457 RESID 112 (G): 3.715 ----- ----- -0.520 ----- -0.055 RESID 113 (P): ----- -0.191 -0.070 1.123 -0.062 ----- RESID 114 (E): -1.006 -0.035 1.403 0.193 -0.054 -0.288 RESID 115 (A): 0.768 -0.170 0.274 0.014 -0.292 0.296 RESID 116 (V): -0.658 -0.405 0.371 -0.974 -0.188 -0.745 RESID 117 (E): -2.003 0.162 -0.054 -0.354 -0.587 -0.474 RESID 118 (S): 1.523 0.193 -0.536 0.446 0.580 -0.135 RESID 119 (W): 4.723 0.414 0.649 -0.867 -0.029 0.646 RESID 120 (A): 0.614 0.481 0.961 -0.071 0.532 0.119 RESID 121 (T): 1.569 -0.193 -0.565 0.971 0.379 0.161 RESID 122 (L): -2.483 -0.098 0.236 -0.617 0.141 -0.188 RESID 123 (L): 0.663 -0.282 0.550 1.473 -0.987 -0.241 RESID 124 (G): 4.946 ----- -0.499 0.254 ----- 0.131 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 43 Average Difference: -1.213 +/- 2.225 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 49 Average Difference: -0.031 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.674 ppm Count: 43 Average Difference: -0.175 +/- 0.658 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 44 Average Difference: -0.137 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 40 Average Difference: -0.112 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 43 Average Difference: 0.011 +/- 0.502 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 119.261 2.938 RESID 80 (R): HA 4.352 4.352 3.871 0.481 RESID 80 (R): C 176.133 176.133 175.211 0.922 RESID 80 (R): CA 56.024 56.024 56.944 -0.920 RESID 80 (R): CB 31.318 31.318 28.221 3.097 RESID 80 (R): H 8.474 8.474 8.671 -0.197 RESID 81 (K): N 123.340 123.340 117.959 5.381 RESID 81 (K): HA 4.375 4.375 4.587 -0.212 RESID 81 (K): C 175.934 175.934 175.371 0.563 RESID 81 (K): CA 56.097 56.097 54.528 1.569 RESID 81 (K): CB 33.467 33.467 35.764 -2.297 RESID 81 (K): H 8.434 8.434 7.803 0.631 RESID 82 (V): N 122.504 122.504 123.474 -0.970 RESID 82 (V): HA 4.181 4.181 4.177 0.004 RESID 82 (V): C 175.028 175.028 175.675 -0.647 RESID 82 (V): CA 62.287 62.287 62.565 -0.278 RESID 82 (V): CB 33.225 33.225 32.395 0.830 RESID 82 (V): H 8.295 8.295 8.536 -0.241 RESID 83 (K): N 126.205 126.205 126.922 -0.717 RESID 83 (K): HA 4.720 4.720 4.964 -0.244 RESID 83 (K): C 174.804 174.804 174.924 -0.120 RESID 83 (K): CA 55.623 55.623 54.682 0.941 RESID 83 (K): CB 35.848 35.848 34.515 1.333 RESID 83 (K): H 8.409 8.409 9.172 -0.763 RESID 84 (Q): N 122.833 122.833 125.266 -2.433 RESID 84 (Q): HA 5.347 5.347 5.127 0.220 RESID 84 (Q): C 174.848 174.848 174.613 0.235 RESID 84 (Q): CA 54.179 54.179 55.001 -0.822 RESID 84 (Q): CB 32.453 32.453 31.468 0.985 RESID 84 (Q): H 8.691 8.691 8.786 -0.095 RESID 85 (Y): N 124.308 124.308 122.883 1.425 RESID 85 (Y): HA 4.981 4.981 5.257 -0.276 RESID 85 (Y): C 174.405 174.405 174.845 -0.440 RESID 85 (Y): CA 57.565 57.565 56.615 0.950 RESID 85 (Y): CB 42.310 42.310 43.216 -0.906 RESID 85 (Y): H 9.414 9.414 9.474 -0.060 RESID 86 (K): N 123.322 123.322 121.739 1.583 RESID 86 (K): HA 5.130 5.130 5.211 -0.081 RESID 86 (K): C 174.008 174.008 174.594 -0.586 RESID 86 (K): CA 54.191 54.191 54.498 -0.307 RESID 86 (K): CB 34.184 34.184 36.046 -1.862 RESID 86 (K): H 7.767 7.767 8.673 -0.906 RESID 87 (N): N 127.360 127.360 123.242 4.118 RESID 87 (N): HA 3.187 3.187 3.929 -0.742 RESID 87 (N): CA 49.491 49.491 49.026 0.465 RESID 87 (N): CB 38.196 38.196 38.538 -0.343 RESID 87 (N): H 8.652 8.652 8.626 0.026 RESID 88 (P): HA 3.837 3.837 4.005 -0.168 RESID 88 (P): C 176.904 176.904 177.220 -0.316 RESID 88 (P): CA 63.354 63.354 64.166 -0.812 RESID 88 (P): CB 31.139 31.139 31.190 -0.051 RESID 89 (H): N 118.285 118.285 117.007 1.278 RESID 89 (H): HA 4.218 4.218 4.258 -0.040 RESID 89 (H): C 176.783 176.783 176.688 0.095 RESID 89 (H): CA 56.813 56.813 57.916 -1.103 RESID 89 (H): CB 29.306 29.306 29.445 -0.139 RESID 89 (H): H 7.533 7.533 7.420 0.113 RESID 90 (T): N 105.838 105.838 106.254 -0.416 RESID 90 (T): HA 4.449 4.449 4.451 -0.002 RESID 90 (T): C 176.027 176.027 175.903 0.124 RESID 90 (T): CA 60.832 60.832 61.870 -1.038 RESID 90 (T): CB 70.865 70.865 71.222 -0.357 RESID 90 (T): H 6.580 6.580 7.666 -1.086 RESID 91 (G): N 112.580 112.580 110.962 1.618 RESID 91 (G): C 173.576 173.576 174.504 -0.928 RESID 91 (G): CA 45.465 45.465 44.766 0.699 RESID 91 (G): H 8.118 8.118 8.154 -0.036 RESID 92 (E): N 121.238 121.238 121.291 -0.053 RESID 92 (E): HA 4.164 4.164 4.320 -0.156 RESID 92 (E): C 174.703 174.703 175.562 -0.859 RESID 92 (E): CA 57.366 57.366 57.349 0.017 RESID 92 (E): CB 32.374 32.374 30.710 1.664 RESID 92 (E): H 7.558 7.558 7.576 -0.018 RESID 93 (V): N 123.143 123.143 121.305 1.838 RESID 93 (V): HA 5.376 5.376 5.367 0.009 RESID 93 (V): C 176.758 176.758 175.875 0.883 RESID 93 (V): CA 60.860 60.860 61.070 -0.210 RESID 93 (V): CB 34.620 34.620 34.394 0.226 RESID 93 (V): H 8.448 8.448 8.519 -0.071 RESID 94 (I): N 123.123 123.123 122.759 0.364 RESID 94 (I): HA 4.721 4.721 4.913 -0.192 RESID 94 (I): C 174.281 174.281 174.036 0.245 RESID 94 (I): CA 59.235 59.235 59.703 -0.468 RESID 94 (I): CB 41.899 41.899 42.109 -0.210 RESID 94 (I): H 8.906 8.906 9.329 -0.423 RESID 95 (E): N 124.172 124.172 121.090 3.082 RESID 95 (E): HA 5.387 5.387 5.396 -0.009 RESID 95 (E): C 175.971 175.971 175.079 0.892 RESID 95 (E): CA 54.679 54.679 55.138 -0.459 RESID 95 (E): CB 32.274 32.274 33.166 -0.892 RESID 95 (E): H 8.562 8.562 8.418 0.144 RESID 96 (T): N 115.945 115.945 115.354 0.591 RESID 96 (T): HA 4.803 4.803 4.624 0.179 RESID 96 (T): C 173.196 173.196 173.670 -0.474 RESID 96 (T): CA 60.160 60.160 60.301 -0.141 RESID 96 (T): CB 69.962 69.962 70.741 -0.779 RESID 96 (T): H 8.880 8.880 8.770 0.110 RESID 97 (K): N 125.018 125.018 123.468 1.550 RESID 97 (K): HA 4.717 4.717 4.591 0.126 RESID 97 (K): C 176.865 176.865 176.839 0.026 RESID 97 (K): CA 56.481 56.481 56.800 -0.319 RESID 97 (K): CB 33.226 33.226 32.761 0.465 RESID 97 (K): H 8.791 8.791 8.502 0.289 RESID 98 (G): N 110.685 110.685 106.831 3.854 RESID 98 (G): C 174.664 174.664 175.271 -0.607 RESID 98 (G): CA 45.314 45.314 44.844 0.470 RESID 98 (G): H 8.563 8.563 7.981 0.582 RESID 99 (G): N 108.582 108.582 107.983 0.599 RESID 99 (G): C 174.357 174.357 174.131 0.226 RESID 99 (G): CA 45.323 45.323 43.950 1.373 RESID 99 (G): H 8.448 8.448 7.952 0.496 RESID 100 (N): N 119.762 119.762 118.801 0.961 RESID 100 (N): HA 4.722 4.722 4.507 0.215 RESID 100 (N): C 174.556 174.556 174.427 0.129 RESID 100 (N): CA 52.964 52.964 53.316 -0.351 RESID 100 (N): CB 38.521 38.521 37.449 1.072 RESID 100 (N): H 8.434 8.434 8.457 -0.023 RESID 101 (H): N 123.978 123.978 126.825 -2.847 RESID 101 (H): HA 4.326 4.326 4.624 -0.298 RESID 101 (H): C 176.443 176.443 175.524 0.919 RESID 101 (H): CA 57.774 57.774 55.133 2.641 RESID 101 (H): CB 32.692 32.692 30.512 2.180 RESID 101 (H): H 7.876 7.876 8.057 -0.181 RESID 102 (K): N 128.495 128.495 128.005 0.490 RESID 102 (K): HA 3.891 3.891 3.842 0.049 RESID 102 (K): C 178.607 178.607 177.601 1.006 RESID 102 (K): CA 60.396 60.396 59.769 0.627 RESID 102 (K): CB 32.652 32.652 31.914 0.738 RESID 102 (K): H 8.653 8.653 8.561 0.092 RESID 103 (T): N 119.551 119.551 114.407 5.144 RESID 103 (T): HA 3.863 3.863 3.857 0.006 RESID 103 (T): C 175.324 175.324 176.270 -0.946 RESID 103 (T): CA 66.068 66.068 65.818 0.250 RESID 103 (T): CB 67.815 67.815 68.324 -0.509 RESID 103 (T): H 9.160 9.160 7.818 1.342 RESID 104 (L): N 122.074 122.074 122.089 -0.015 RESID 104 (L): HA 3.388 3.388 3.710 -0.322 RESID 104 (L): C 178.813 178.813 177.532 1.281 RESID 104 (L): CA 57.818 57.818 57.431 0.387 RESID 104 (L): CB 41.881 41.881 41.559 0.322 RESID 104 (L): H 7.367 7.367 8.113 -0.746 RESID 105 (K): N 117.865 117.865 119.730 -1.865 RESID 105 (K): HA 3.849 3.849 3.788 0.061 RESID 105 (K): C 179.817 179.817 178.715 1.102 RESID 105 (K): CA 60.391 60.391 60.091 0.300 RESID 105 (K): CB 32.261 32.261 32.124 0.137 RESID 105 (K): H 7.849 7.849 7.586 0.263 RESID 106 (E): N 121.870 121.870 119.197 2.673 RESID 106 (E): HA 4.162 4.162 4.021 0.141 RESID 106 (E): C 180.218 180.218 179.272 0.946 RESID 106 (E): CA 59.431 59.431 59.589 -0.158 RESID 106 (E): CB 29.164 29.164 29.525 -0.361 RESID 106 (E): H 7.648 7.648 8.184 -0.536 RESID 107 (W): N 121.657 121.657 119.534 2.123 RESID 107 (W): HA 5.116 5.116 4.813 0.303 RESID 107 (W): C 179.165 179.165 179.039 0.126 RESID 107 (W): CA 58.579 58.579 58.821 -0.242 RESID 107 (W): CB 29.541 29.541 28.978 0.563 RESID 107 (W): H 8.982 8.982 7.817 1.165 RESID 108 (K): N 120.169 120.169 119.574 0.595 RESID 108 (K): HA 3.713 3.713 3.971 -0.258 RESID 108 (K): C 178.751 178.751 179.531 -0.780 RESID 108 (K): CA 60.859 60.859 59.660 1.199 RESID 108 (K): CB 32.750 32.750 32.118 0.631 RESID 108 (K): H 8.818 8.818 8.519 0.299 RESID 109 (A): N 121.907 121.907 121.395 0.512 RESID 109 (A): HA 4.149 4.149 4.139 0.010 RESID 109 (A): C 178.566 178.566 179.109 -0.543 RESID 109 (A): CA 54.564 54.564 54.481 0.083 RESID 109 (A): CB 18.198 18.198 18.400 -0.202 RESID 109 (A): H 7.837 7.837 8.007 -0.170 RESID 110 (K): N 117.920 117.920 117.057 0.863 RESID 110 (K): HA 3.986 3.986 3.845 0.141 RESID 110 (K): C 177.690 177.690 177.208 0.482 RESID 110 (K): CA 58.485 58.485 58.216 0.269 RESID 110 (K): CB 33.449 33.449 32.387 1.062 RESID 110 (K): H 7.507 7.507 7.939 -0.432 RESID 111 (W): N 116.600 116.600 117.055 -0.455 RESID 111 (W): C 176.424 176.424 176.052 0.372 RESID 111 (W): CB 30.375 30.375 30.858 -0.483 RESID 111 (W): H 8.664 8.664 8.073 0.591 RESID 112 (G): N 111.111 111.111 107.503 3.608 RESID 112 (G): CA 43.957 43.957 44.486 -0.529 RESID 112 (G): H 7.520 7.520 7.617 -0.097 RESID 113 (P): HA 3.970 3.970 4.152 -0.182 RESID 113 (P): C 178.341 178.341 178.419 -0.078 RESID 113 (P): CA 65.860 65.860 64.739 1.121 RESID 113 (P): CB 32.106 32.106 32.161 -0.055 RESID 114 (E): N 118.156 118.156 119.128 -0.972 RESID 114 (E): HA 3.955 3.955 3.992 -0.037 RESID 114 (E): C 179.645 179.645 178.219 1.426 RESID 114 (E): CA 59.912 59.912 59.707 0.205 RESID 114 (E): CB 28.713 28.713 28.775 -0.062 RESID 114 (E): H 8.440 8.440 8.731 -0.291 RESID 115 (A): N 123.599 123.599 122.759 0.840 RESID 115 (A): HA 3.933 3.933 4.123 -0.190 RESID 115 (A): C 179.579 179.579 179.418 0.161 RESID 115 (A): CA 54.530 54.530 54.555 -0.025 RESID 115 (A): CB 17.863 17.863 18.214 -0.351 RESID 115 (A): H 8.156 8.156 7.862 0.294 RESID 116 (V): N 116.701 116.701 117.566 -0.865 RESID 116 (V): HA 1.925 1.925 2.292 -0.367 RESID 116 (V): C 178.521 178.521 178.119 0.402 RESID 116 (V): CA 64.945 64.945 66.550 -1.605 RESID 116 (V): CB 31.321 31.321 31.282 0.039 RESID 116 (V): H 7.088 7.088 7.873 -0.785 RESID 117 (E): N 116.601 116.601 118.606 -2.005 RESID 117 (E): HA 4.435 4.435 4.255 0.180 RESID 117 (E): C 179.423 179.423 179.524 -0.101 RESID 117 (E): CA 58.707 58.707 59.007 -0.300 RESID 117 (E): CB 28.664 28.664 29.174 -0.510 RESID 117 (E): H 7.863 7.863 8.336 -0.473 RESID 118 (S): N 116.178 116.178 114.512 1.666 RESID 118 (S): HA 4.539 4.539 4.351 0.188 RESID 118 (S): C 175.218 175.218 175.749 -0.531 RESID 118 (S): CA 60.573 60.573 60.087 0.486 RESID 118 (S): CB 63.655 63.655 63.090 0.565 RESID 118 (S): H 7.570 7.570 7.698 -0.128 RESID 119 (W): N 124.614 124.614 120.004 4.610 RESID 119 (W): HA 5.021 5.021 4.602 0.419 RESID 119 (W): C 176.759 176.759 176.097 0.662 RESID 119 (W): CA 54.810 54.810 55.691 -0.881 RESID 119 (W): CB 28.687 28.687 28.742 -0.055 RESID 119 (W): H 7.927 7.927 7.302 0.625 RESID 120 (A): N 122.821 122.821 122.210 0.611 RESID 120 (A): HA 4.761 4.761 4.222 0.539 RESID 120 (A): C 178.400 178.400 177.438 0.962 RESID 120 (A): CA 51.775 51.775 51.846 -0.071 RESID 120 (A): CB 19.824 19.824 19.256 0.567 RESID 120 (A): H 7.304 7.304 7.147 0.157 RESID 121 (T): N 116.811 116.811 115.244 1.567 RESID 121 (T): HA 4.395 4.395 4.593 -0.198 RESID 121 (T): C 173.569 173.569 174.151 -0.582 RESID 121 (T): CA 61.393 61.393 60.413 0.980 RESID 121 (T): CB 71.097 71.097 70.707 0.390 RESID 121 (T): H 8.689 8.689 8.532 0.157 RESID 122 (L): N 125.883 125.883 128.200 -2.317 RESID 122 (L): HA 4.541 4.541 4.421 0.120 RESID 122 (L): C 176.974 176.974 177.630 -0.656 RESID 122 (L): CA 55.013 55.013 55.422 -0.409 RESID 122 (L): CB 42.365 42.365 42.327 0.039 RESID 122 (L): H 8.486 8.486 8.801 -0.315 RESID 123 (L): N 125.350 125.350 125.973 -0.623 RESID 123 (L): HA 4.361 4.361 4.449 -0.088 RESID 123 (L): C 177.665 177.665 176.466 1.199 RESID 123 (L): CA 55.096 55.096 54.486 0.610 RESID 123 (L): CB 42.523 42.523 40.274 2.249 RESID 123 (L): H 8.409 8.409 8.454 -0.045 RESID 124 (G): N 110.271 110.271 107.103 3.168 RESID 124 (G): C 173.812 173.812 172.469 1.343 RESID 124 (G): CA 45.300 45.300 44.731 0.569 RESID 124 (G): H 8.461 8.461 7.116 1.345 N HA C CA CB H RESID 81 (K): 5.381 -0.212 0.563 1.569 -2.297 0.631 RESID 82 (V): -0.970 0.004 -0.647 -0.278 0.830 -0.241 RESID 83 (K): -0.717 -0.244 -0.120 0.941 1.333 -0.763 RESID 84 (Q): -2.433 0.220 0.235 -0.822 0.985 -0.095 RESID 85 (Y): 1.425 -0.276 -0.440 0.950 -0.906 -0.060 RESID 86 (K): 1.583 -0.081 -0.586 -0.307 -1.862 -0.906 RESID 87 (N): 4.118 -0.742 ----- 0.465 -0.343 0.026 RESID 88 (P): ----- -0.168 -0.316 -0.812 -0.051 ----- RESID 89 (H): 1.278 -0.040 0.095 -1.103 -0.139 0.113 RESID 90 (T): -0.416 -0.002 0.124 -1.038 -0.357 -1.086 RESID 91 (G): 1.618 ----- -0.928 0.699 ----- -0.036 RESID 92 (E): -0.053 -0.156 -0.859 0.017 1.664 -0.018 RESID 93 (V): 1.838 0.009 0.883 -0.210 0.226 -0.071 RESID 94 (I): 0.364 -0.192 0.245 -0.468 -0.210 -0.423 RESID 95 (E): 3.082 -0.009 0.892 -0.459 -0.892 0.144 RESID 96 (T): 0.591 0.179 -0.474 -0.141 -0.779 0.110 RESID 97 (K): 1.550 0.126 0.026 -0.319 0.465 0.289 RESID 98 (G): 3.854 ----- -0.607 0.470 ----- 0.582 RESID 99 (G): 0.599 ----- 0.226 1.373 ----- 0.496 RESID 100 (N): 0.961 0.215 0.129 -0.351 1.072 -0.023 RESID 101 (H): -2.847 -0.298 0.919 2.641 2.180 -0.181 RESID 102 (K): 0.490 0.049 1.006 0.627 0.738 0.092 RESID 103 (T): 5.144 0.006 -0.946 0.250 -0.509 1.342 RESID 104 (L): -0.015 -0.322 1.281 0.387 0.322 -0.746 RESID 105 (K): -1.865 0.061 1.102 0.300 0.137 0.263 RESID 106 (E): 2.673 0.141 0.946 -0.158 -0.361 -0.536 RESID 107 (W): 2.123 0.303 0.126 -0.242 0.563 1.165 RESID 108 (K): 0.595 -0.258 -0.780 1.199 0.631 0.299 RESID 109 (A): 0.512 0.010 -0.543 0.083 -0.202 -0.170 RESID 110 (K): 0.863 0.141 0.482 0.269 1.062 -0.432 RESID 111 (W): -0.455 ----- 0.372 ----- -0.483 0.591 RESID 112 (G): 3.608 ----- ----- -0.529 ----- -0.097 RESID 113 (P): ----- -0.182 -0.078 1.121 -0.055 ----- RESID 114 (E): -0.972 -0.037 1.426 0.205 -0.062 -0.291 RESID 115 (A): 0.840 -0.190 0.161 -0.025 -0.351 0.294 RESID 116 (V): -0.865 -0.367 0.402 -1.605 0.039 -0.785 RESID 117 (E): -2.005 0.180 -0.101 -0.300 -0.510 -0.473 RESID 118 (S): 1.666 0.188 -0.531 0.486 0.565 -0.128 RESID 119 (W): 4.610 0.419 0.662 -0.881 -0.055 0.625 RESID 120 (A): 0.611 0.539 0.962 -0.071 0.567 0.157 RESID 121 (T): 1.567 -0.198 -0.582 0.980 0.390 0.157 RESID 122 (L): -2.317 0.120 -0.656 -0.409 0.039 -0.315 RESID 123 (L): -0.623 -0.088 1.199 0.610 2.249 -0.045 RESID 124 (G): 3.168 ----- 1.343 0.569 ----- 1.345 DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 43 Average Difference: -1.002 +/- 2.031 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 49 Average Difference: -0.042 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.714 ppm Count: 43 Average Difference: -0.175 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.809 ppm Count: 44 Average Difference: -0.108 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 40 Average Difference: -0.218 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 43 Average Difference: -0.014 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.867 1.332 RESID 80 (R): HA 4.352 4.352 4.351 0.001 RESID 80 (R): C 176.133 176.133 176.077 0.056 RESID 80 (R): CA 56.024 56.024 55.816 0.208 RESID 80 (R): CB 31.318 31.318 30.729 0.589 RESID 80 (R): H 8.474 8.474 8.345 0.129 RESID 81 (K): N 123.340 123.340 120.077 3.263 RESID 81 (K): HA 4.375 4.375 4.147 0.228 RESID 81 (K): C 175.934 175.934 176.653 -0.719 RESID 81 (K): CA 56.097 56.097 55.982 0.115 RESID 81 (K): CB 33.467 33.467 32.888 0.579 RESID 81 (K): H 8.434 8.434 7.648 0.786 RESID 82 (V): N 122.504 122.504 122.393 0.111 RESID 82 (V): HA 4.181 4.181 4.237 -0.056 RESID 82 (V): C 175.028 175.028 175.864 -0.836 RESID 82 (V): CA 62.287 62.287 62.630 -0.343 RESID 82 (V): CB 33.225 33.225 31.855 1.370 RESID 82 (V): H 8.295 8.295 8.517 -0.222 RESID 83 (K): N 126.205 126.205 126.985 -0.780 RESID 83 (K): HA 4.720 4.720 4.846 -0.126 RESID 83 (K): C 174.804 174.804 175.165 -0.361 RESID 83 (K): CA 55.623 55.623 54.837 0.786 RESID 83 (K): CB 35.848 35.848 33.896 1.952 RESID 83 (K): H 8.409 8.409 9.175 -0.766 RESID 84 (Q): N 122.833 122.833 125.247 -2.414 RESID 84 (Q): HA 5.347 5.347 5.136 0.211 RESID 84 (Q): C 174.848 174.848 174.745 0.103 RESID 84 (Q): CA 54.179 54.179 55.110 -0.931 RESID 84 (Q): CB 32.453 32.453 31.529 0.923 RESID 84 (Q): H 8.691 8.691 8.776 -0.085 RESID 85 (Y): N 124.308 124.308 122.835 1.473 RESID 85 (Y): HA 4.981 4.981 5.312 -0.331 RESID 85 (Y): C 174.405 174.405 174.901 -0.496 RESID 85 (Y): CA 57.565 57.565 56.560 1.005 RESID 85 (Y): CB 42.310 42.310 43.271 -0.961 RESID 85 (Y): H 9.414 9.414 9.514 -0.100 RESID 86 (K): N 123.322 123.322 121.264 2.058 RESID 86 (K): HA 5.130 5.130 5.279 -0.149 RESID 86 (K): C 174.008 174.008 174.521 -0.513 RESID 86 (K): CA 54.191 54.191 54.458 -0.267 RESID 86 (K): CB 34.184 34.184 36.379 -2.195 RESID 86 (K): H 7.767 7.767 8.626 -0.859 RESID 87 (N): N 127.360 127.360 122.804 4.556 RESID 87 (N): HA 3.187 3.187 4.068 -0.881 RESID 87 (N): CA 49.491 49.491 49.251 0.240 RESID 87 (N): CB 38.196 38.196 38.505 -0.309 RESID 87 (N): H 8.652 8.652 8.602 0.050 RESID 88 (P): HA 3.837 3.837 3.824 0.013 RESID 88 (P): C 176.904 176.904 177.111 -0.207 RESID 88 (P): CA 63.354 63.354 64.687 -1.333 RESID 88 (P): CB 31.139 31.139 31.268 -0.129 RESID 89 (H): N 118.285 118.285 114.418 3.867 RESID 89 (H): HA 4.218 4.218 4.232 -0.014 RESID 89 (H): C 176.783 176.783 176.647 0.136 RESID 89 (H): CA 56.813 56.813 57.863 -1.050 RESID 89 (H): CB 29.306 29.306 29.495 -0.189 RESID 89 (H): H 7.533 7.533 7.552 -0.019 RESID 90 (T): N 105.838 105.838 106.229 -0.391 RESID 90 (T): HA 4.449 4.449 4.453 -0.004 RESID 90 (T): C 176.027 176.027 175.909 0.118 RESID 90 (T): CA 60.832 60.832 61.858 -1.026 RESID 90 (T): CB 70.865 70.865 71.167 -0.302 RESID 90 (T): H 6.580 6.580 7.667 -1.087 RESID 91 (G): N 112.580 112.580 111.044 1.536 RESID 91 (G): C 173.576 173.576 174.549 -0.973 RESID 91 (G): CA 45.465 45.465 44.876 0.589 RESID 91 (G): H 8.118 8.118 8.200 -0.082 RESID 92 (E): N 121.238 121.238 121.112 0.126 RESID 92 (E): HA 4.164 4.164 4.343 -0.179 RESID 92 (E): C 174.703 174.703 175.590 -0.887 RESID 92 (E): CA 57.366 57.366 57.282 0.084 RESID 92 (E): CB 32.374 32.374 30.770 1.605 RESID 92 (E): H 7.558 7.558 7.593 -0.035 RESID 93 (V): N 123.143 123.143 121.097 2.046 RESID 93 (V): HA 5.376 5.376 5.379 -0.003 RESID 93 (V): C 176.758 176.758 175.858 0.900 RESID 93 (V): CA 60.860 60.860 61.094 -0.234 RESID 93 (V): CB 34.620 34.620 34.392 0.227 RESID 93 (V): H 8.448 8.448 8.532 -0.084 RESID 94 (I): N 123.123 123.123 122.813 0.310 RESID 94 (I): HA 4.721 4.721 4.925 -0.204 RESID 94 (I): C 174.281 174.281 174.033 0.248 RESID 94 (I): CA 59.235 59.235 59.733 -0.498 RESID 94 (I): CB 41.899 41.899 42.184 -0.285 RESID 94 (I): H 8.906 8.906 9.365 -0.459 RESID 95 (E): N 124.172 124.172 121.136 3.036 RESID 95 (E): HA 5.387 5.387 5.420 -0.033 RESID 95 (E): C 175.971 175.971 175.035 0.936 RESID 95 (E): CA 54.679 54.679 55.311 -0.632 RESID 95 (E): CB 32.274 32.274 33.112 -0.838 RESID 95 (E): H 8.562 8.562 8.380 0.182 RESID 96 (T): N 115.945 115.945 115.849 0.096 RESID 96 (T): HA 4.803 4.803 4.649 0.154 RESID 96 (T): C 173.196 173.196 173.951 -0.755 RESID 96 (T): CA 60.160 60.160 59.965 0.195 RESID 96 (T): CB 69.962 69.962 70.250 -0.288 RESID 96 (T): H 8.880 8.880 8.807 0.073 RESID 97 (K): N 125.018 125.018 123.914 1.104 RESID 97 (K): HA 4.717 4.717 4.330 0.387 RESID 97 (K): C 176.865 176.865 176.724 0.141 RESID 97 (K): CA 56.481 56.481 57.103 -0.622 RESID 97 (K): CB 33.226 33.226 32.764 0.462 RESID 97 (K): H 8.791 8.791 8.561 0.230 RESID 98 (G): N 110.685 110.685 106.533 4.152 RESID 98 (G): C 174.664 174.664 175.267 -0.603 RESID 98 (G): CA 45.314 45.314 44.786 0.527 RESID 98 (G): H 8.563 8.563 7.985 0.578 RESID 99 (G): N 108.582 108.582 108.001 0.581 RESID 99 (G): C 174.357 174.357 174.151 0.206 RESID 99 (G): CA 45.323 45.323 43.978 1.345 RESID 99 (G): H 8.448 8.448 7.914 0.534 RESID 100 (N): N 119.762 119.762 118.828 0.934 RESID 100 (N): HA 4.722 4.722 4.504 0.218 RESID 100 (N): C 174.556 174.556 174.413 0.143 RESID 100 (N): CA 52.964 52.964 53.410 -0.445 RESID 100 (N): CB 38.521 38.521 37.454 1.067 RESID 100 (N): H 8.434 8.434 8.468 -0.034 RESID 101 (H): N 123.978 123.978 126.485 -2.507 RESID 101 (H): HA 4.326 4.326 4.664 -0.338 RESID 101 (H): C 176.443 176.443 175.231 1.212 RESID 101 (H): CA 57.774 57.774 55.134 2.640 RESID 101 (H): CB 32.692 32.692 30.611 2.081 RESID 101 (H): H 7.876 7.876 8.035 -0.159 RESID 102 (K): N 128.495 128.495 128.091 0.404 RESID 102 (K): HA 3.891 3.891 3.812 0.079 RESID 102 (K): C 178.607 178.607 177.563 1.044 RESID 102 (K): CA 60.396 60.396 59.265 1.131 RESID 102 (K): CB 32.652 32.652 31.610 1.042 RESID 102 (K): H 8.653 8.653 8.637 0.016 RESID 103 (T): N 119.551 119.551 114.474 5.077 RESID 103 (T): HA 3.863 3.863 3.807 0.056 RESID 103 (T): C 175.324 175.324 176.077 -0.753 RESID 103 (T): CA 66.068 66.068 66.037 0.031 RESID 103 (T): CB 67.815 67.815 68.266 -0.451 RESID 103 (T): H 9.160 9.160 7.728 1.432 RESID 104 (L): N 122.074 122.074 122.182 -0.108 RESID 104 (L): HA 3.388 3.388 3.687 -0.299 RESID 104 (L): C 178.813 178.813 177.512 1.301 RESID 104 (L): CA 57.818 57.818 57.515 0.303 RESID 104 (L): CB 41.881 41.881 41.490 0.391 RESID 104 (L): H 7.367 7.367 7.992 -0.625 RESID 105 (K): N 117.865 117.865 119.636 -1.771 RESID 105 (K): HA 3.849 3.849 3.784 0.065 RESID 105 (K): C 179.817 179.817 178.710 1.107 RESID 105 (K): CA 60.391 60.391 60.108 0.283 RESID 105 (K): CB 32.261 32.261 32.150 0.111 RESID 105 (K): H 7.849 7.849 7.647 0.202 RESID 106 (E): N 121.870 121.870 119.303 2.567 RESID 106 (E): HA 4.162 4.162 3.998 0.164 RESID 106 (E): C 180.218 180.218 179.218 1.000 RESID 106 (E): CA 59.431 59.431 59.612 -0.181 RESID 106 (E): CB 29.164 29.164 29.528 -0.364 RESID 106 (E): H 7.648 7.648 8.398 -0.750 RESID 107 (W): N 121.657 121.657 119.518 2.139 RESID 107 (W): HA 5.116 5.116 4.757 0.359 RESID 107 (W): C 179.165 179.165 179.068 0.097 RESID 107 (W): CA 58.579 58.579 58.902 -0.323 RESID 107 (W): CB 29.541 29.541 28.991 0.550 RESID 107 (W): H 8.982 8.982 7.857 1.125 RESID 108 (K): N 120.169 120.169 119.402 0.767 RESID 108 (K): HA 3.713 3.713 3.961 -0.248 RESID 108 (K): C 178.751 178.751 179.486 -0.735 RESID 108 (K): CA 60.859 60.859 59.671 1.188 RESID 108 (K): CB 32.750 32.750 32.140 0.610 RESID 108 (K): H 8.818 8.818 8.528 0.290 RESID 109 (A): N 121.907 121.907 121.412 0.495 RESID 109 (A): HA 4.149 4.149 4.129 0.020 RESID 109 (A): C 178.566 178.566 179.138 -0.572 RESID 109 (A): CA 54.564 54.564 54.493 0.070 RESID 109 (A): CB 18.198 18.198 18.376 -0.178 RESID 109 (A): H 7.837 7.837 8.044 -0.207 RESID 110 (K): N 117.920 117.920 117.046 0.874 RESID 110 (K): HA 3.986 3.986 3.830 0.156 RESID 110 (K): C 177.690 177.690 177.242 0.448 RESID 110 (K): CA 58.485 58.485 58.215 0.271 RESID 110 (K): CB 33.449 33.449 32.316 1.133 RESID 110 (K): H 7.507 7.507 7.935 -0.428 RESID 111 (W): N 116.600 116.600 117.113 -0.513 RESID 111 (W): C 176.424 176.424 176.007 0.417 RESID 111 (W): CB 30.375 30.375 30.679 -0.304 RESID 111 (W): H 8.664 8.664 8.020 0.644 RESID 112 (G): N 111.111 111.111 107.752 3.359 RESID 112 (G): CA 43.957 43.957 44.474 -0.517 RESID 112 (G): H 7.520 7.520 7.641 -0.121 RESID 113 (P): HA 3.970 3.970 4.143 -0.173 RESID 113 (P): C 178.341 178.341 178.345 -0.004 RESID 113 (P): CA 65.860 65.860 64.673 1.187 RESID 113 (P): CB 32.106 32.106 32.079 0.027 RESID 114 (E): N 118.156 118.156 119.253 -1.097 RESID 114 (E): HA 3.955 3.955 4.036 -0.081 RESID 114 (E): C 179.645 179.645 178.415 1.230 RESID 114 (E): CA 59.912 59.912 59.635 0.277 RESID 114 (E): CB 28.713 28.713 28.930 -0.217 RESID 114 (E): H 8.440 8.440 8.651 -0.211 RESID 115 (A): N 123.599 123.599 122.728 0.871 RESID 115 (A): HA 3.933 3.933 4.106 -0.173 RESID 115 (A): C 179.579 179.579 179.400 0.179 RESID 115 (A): CA 54.530 54.530 54.682 -0.152 RESID 115 (A): CB 17.863 17.863 18.217 -0.354 RESID 115 (A): H 8.156 8.156 7.504 0.652 RESID 116 (V): N 116.701 116.701 116.988 -0.287 RESID 116 (V): HA 1.925 1.925 2.293 -0.368 RESID 116 (V): C 178.521 178.521 177.971 0.550 RESID 116 (V): CA 64.945 64.945 65.717 -0.772 RESID 116 (V): CB 31.321 31.321 31.404 -0.083 RESID 116 (V): H 7.088 7.088 7.769 -0.681 RESID 117 (E): N 116.601 116.601 118.833 -2.232 RESID 117 (E): HA 4.435 4.435 4.314 0.121 RESID 117 (E): C 179.423 179.423 179.704 -0.281 RESID 117 (E): CA 58.707 58.707 58.879 -0.172 RESID 117 (E): CB 28.664 28.664 29.060 -0.396 RESID 117 (E): H 7.863 7.863 8.376 -0.513 RESID 118 (S): N 116.178 116.178 115.596 0.582 RESID 118 (S): HA 4.539 4.539 4.315 0.224 RESID 118 (S): C 175.218 175.218 175.540 -0.322 RESID 118 (S): CA 60.573 60.573 60.622 -0.049 RESID 118 (S): CB 63.655 63.655 63.117 0.538 RESID 118 (S): H 7.570 7.570 7.766 -0.196 RESID 119 (W): N 124.614 124.614 119.354 5.260 RESID 119 (W): HA 5.021 5.021 4.647 0.374 RESID 119 (W): C 176.759 176.759 176.137 0.622 RESID 119 (W): CA 54.810 54.810 55.202 -0.392 RESID 119 (W): CB 28.687 28.687 28.579 0.108 RESID 119 (W): H 7.927 7.927 7.213 0.714 RESID 120 (A): N 122.821 122.821 122.213 0.608 RESID 120 (A): HA 4.761 4.761 4.562 0.199 RESID 120 (A): C 178.400 178.400 177.634 0.766 RESID 120 (A): CA 51.775 51.775 51.613 0.162 RESID 120 (A): CB 19.824 19.824 19.549 0.275 RESID 120 (A): H 7.304 7.304 7.335 -0.031 RESID 121 (T): N 116.811 116.811 115.026 1.785 RESID 121 (T): HA 4.395 4.395 4.573 -0.178 RESID 121 (T): C 173.569 173.569 173.655 -0.086 RESID 121 (T): CA 61.393 61.393 61.171 0.222 RESID 121 (T): CB 71.097 71.097 70.304 0.793 RESID 121 (T): H 8.689 8.689 8.651 0.038 RESID 122 (L): N 125.883 125.883 128.285 -2.402 RESID 122 (L): HA 4.541 4.541 4.697 -0.156 RESID 122 (L): C 176.974 176.974 177.364 -0.390 RESID 122 (L): CA 55.013 55.013 54.742 0.271 RESID 122 (L): CB 42.365 42.365 42.509 -0.144 RESID 122 (L): H 8.486 8.486 8.987 -0.501 RESID 123 (L): N 125.350 125.350 124.763 0.587 RESID 123 (L): HA 4.361 4.361 4.393 -0.032 RESID 123 (L): C 177.665 177.665 175.904 1.761 RESID 123 (L): CA 55.096 55.096 55.086 0.010 RESID 123 (L): CB 42.523 42.523 39.491 3.032 RESID 123 (L): H 8.409 8.409 8.792 -0.383 RESID 124 (G): N 110.271 110.271 107.248 3.023 RESID 124 (G): C 173.812 173.812 172.892 0.920 RESID 124 (G): CA 45.300 45.300 45.246 0.054 RESID 124 (G): H 8.461 8.461 8.273 0.188 N HA C CA CB H RESID 81 (K): 3.263 0.228 -0.719 0.115 0.579 0.786 RESID 82 (V): 0.111 -0.056 -0.836 -0.343 1.370 -0.222 RESID 83 (K): -0.780 -0.126 -0.361 0.786 1.952 -0.766 RESID 84 (Q): -2.414 0.211 0.103 -0.931 0.923 -0.085 RESID 85 (Y): 1.473 -0.331 -0.496 1.005 -0.961 -0.100 RESID 86 (K): 2.058 -0.149 -0.513 -0.267 -2.195 -0.859 RESID 87 (N): 4.556 -0.881 ----- 0.240 -0.309 0.050 RESID 88 (P): ----- 0.013 -0.207 -1.333 -0.129 ----- RESID 89 (H): 3.867 -0.014 0.136 -1.050 -0.189 -0.019 RESID 90 (T): -0.391 -0.004 0.118 -1.026 -0.302 -1.087 RESID 91 (G): 1.536 ----- -0.973 0.589 ----- -0.082 RESID 92 (E): 0.126 -0.179 -0.887 0.084 1.605 -0.035 RESID 93 (V): 2.046 -0.003 0.900 -0.234 0.227 -0.084 RESID 94 (I): 0.310 -0.204 0.248 -0.498 -0.285 -0.459 RESID 95 (E): 3.036 -0.033 0.936 -0.632 -0.838 0.182 RESID 96 (T): 0.096 0.154 -0.755 0.195 -0.288 0.073 RESID 97 (K): 1.104 0.387 0.141 -0.622 0.462 0.230 RESID 98 (G): 4.152 ----- -0.603 0.527 ----- 0.578 RESID 99 (G): 0.581 ----- 0.206 1.345 ----- 0.534 RESID 100 (N): 0.934 0.218 0.143 -0.445 1.067 -0.034 RESID 101 (H): -2.507 -0.338 1.212 2.640 2.081 -0.159 RESID 102 (K): 0.404 0.079 1.044 1.131 1.042 0.016 RESID 103 (T): 5.077 0.056 -0.753 0.031 -0.451 1.432 RESID 104 (L): -0.108 -0.299 1.301 0.303 0.391 -0.625 RESID 105 (K): -1.771 0.065 1.107 0.283 0.111 0.202 RESID 106 (E): 2.567 0.164 1.000 -0.181 -0.364 -0.750 RESID 107 (W): 2.139 0.359 0.097 -0.323 0.550 1.125 RESID 108 (K): 0.767 -0.248 -0.735 1.188 0.610 0.290 RESID 109 (A): 0.495 0.020 -0.572 0.070 -0.178 -0.207 RESID 110 (K): 0.874 0.156 0.448 0.271 1.133 -0.428 RESID 111 (W): -0.513 ----- 0.417 ----- -0.304 0.644 RESID 112 (G): 3.359 ----- ----- -0.517 ----- -0.121 RESID 113 (P): ----- -0.173 -0.004 1.187 0.027 ----- RESID 114 (E): -1.097 -0.081 1.230 0.277 -0.217 -0.211 RESID 115 (A): 0.871 -0.173 0.179 -0.152 -0.354 0.652 RESID 116 (V): -0.287 -0.368 0.550 -0.772 -0.083 -0.681 RESID 117 (E): -2.232 0.121 -0.281 -0.172 -0.396 -0.513 RESID 118 (S): 0.582 0.224 -0.322 -0.049 0.538 -0.196 RESID 119 (W): 5.260 0.374 0.622 -0.392 0.108 0.714 RESID 120 (A): 0.608 0.199 0.766 0.162 0.275 -0.031 RESID 121 (T): 1.785 -0.178 -0.086 0.222 0.793 0.038 RESID 122 (L): -2.402 -0.156 -0.390 0.271 -0.144 -0.501 RESID 123 (L): 0.587 -0.032 1.761 0.010 3.032 -0.383 RESID 124 (G): 3.023 ----- 0.920 0.054 ----- 0.188 DATA CS_STAT_INFO N RMS: 2.211 ppm Count: 43 Average Difference: -1.034 +/- 1.977 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 49 Average Difference: -0.030 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.713 ppm Count: 43 Average Difference: -0.143 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 0.727 ppm Count: 44 Average Difference: -0.074 +/- 0.732 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 40 Average Difference: -0.287 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 43 Average Difference: 0.018 +/- 0.521 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.734 1.465 RESID 80 (R): HA 4.352 4.352 4.255 0.097 RESID 80 (R): C 176.133 176.133 175.912 0.221 RESID 80 (R): CA 56.024 56.024 55.857 0.167 RESID 80 (R): CB 31.318 31.318 29.065 2.253 RESID 80 (R): H 8.474 8.474 8.495 -0.021 RESID 81 (K): N 123.340 123.340 120.600 2.740 RESID 81 (K): HA 4.375 4.375 4.119 0.256 RESID 81 (K): C 175.934 175.934 176.729 -0.795 RESID 81 (K): CA 56.097 56.097 56.005 0.092 RESID 81 (K): CB 33.467 33.467 33.149 0.318 RESID 81 (K): H 8.434 8.434 7.636 0.798 RESID 82 (V): N 122.504 122.504 122.249 0.255 RESID 82 (V): HA 4.181 4.181 4.112 0.069 RESID 82 (V): C 175.028 175.028 175.881 -0.853 RESID 82 (V): CA 62.287 62.287 63.061 -0.774 RESID 82 (V): CB 33.225 33.225 31.660 1.565 RESID 82 (V): H 8.295 8.295 8.452 -0.157 RESID 83 (K): N 126.205 126.205 126.344 -0.139 RESID 83 (K): HA 4.720 4.720 4.929 -0.209 RESID 83 (K): C 174.804 174.804 175.078 -0.274 RESID 83 (K): CA 55.623 55.623 54.661 0.962 RESID 83 (K): CB 35.848 35.848 34.370 1.478 RESID 83 (K): H 8.409 8.409 9.168 -0.759 RESID 84 (Q): N 122.833 122.833 125.098 -2.265 RESID 84 (Q): HA 5.347 5.347 5.128 0.219 RESID 84 (Q): C 174.848 174.848 174.648 0.200 RESID 84 (Q): CA 54.179 54.179 55.024 -0.845 RESID 84 (Q): CB 32.453 32.453 31.559 0.894 RESID 84 (Q): H 8.691 8.691 8.735 -0.044 RESID 85 (Y): N 124.308 124.308 122.806 1.502 RESID 85 (Y): HA 4.981 4.981 5.228 -0.247 RESID 85 (Y): C 174.405 174.405 174.793 -0.388 RESID 85 (Y): CA 57.565 57.565 56.610 0.955 RESID 85 (Y): CB 42.310 42.310 43.163 -0.852 RESID 85 (Y): H 9.414 9.414 9.501 -0.087 RESID 86 (K): N 123.322 123.322 121.923 1.399 RESID 86 (K): HA 5.130 5.130 5.172 -0.042 RESID 86 (K): C 174.008 174.008 174.647 -0.639 RESID 86 (K): CA 54.191 54.191 54.456 -0.265 RESID 86 (K): CB 34.184 34.184 35.946 -1.762 RESID 86 (K): H 7.767 7.767 8.670 -0.903 RESID 87 (N): N 127.360 127.360 123.532 3.828 RESID 87 (N): HA 3.187 3.187 3.838 -0.651 RESID 87 (N): CA 49.491 49.491 48.928 0.563 RESID 87 (N): CB 38.196 38.196 38.459 -0.263 RESID 87 (N): H 8.652 8.652 8.554 0.098 RESID 88 (P): HA 3.837 3.837 3.995 -0.158 RESID 88 (P): C 176.904 176.904 177.187 -0.283 RESID 88 (P): CA 63.354 63.354 64.205 -0.851 RESID 88 (P): CB 31.139 31.139 31.212 -0.073 RESID 89 (H): N 118.285 118.285 116.690 1.595 RESID 89 (H): HA 4.218 4.218 4.319 -0.101 RESID 89 (H): C 176.783 176.783 176.570 0.213 RESID 89 (H): CA 56.813 56.813 57.971 -1.158 RESID 89 (H): CB 29.306 29.306 29.530 -0.224 RESID 89 (H): H 7.533 7.533 7.394 0.139 RESID 90 (T): N 105.838 105.838 107.155 -1.317 RESID 90 (T): HA 4.449 4.449 4.389 0.060 RESID 90 (T): C 176.027 176.027 175.954 0.073 RESID 90 (T): CA 60.832 60.832 61.983 -1.151 RESID 90 (T): CB 70.865 70.865 71.569 -0.704 RESID 90 (T): H 6.580 6.580 7.700 -1.120 RESID 91 (G): N 112.580 112.580 111.411 1.169 RESID 91 (G): C 173.576 173.576 174.388 -0.812 RESID 91 (G): CA 45.465 45.465 44.805 0.660 RESID 91 (G): H 8.118 8.118 8.155 -0.037 RESID 92 (E): N 121.238 121.238 121.414 -0.176 RESID 92 (E): HA 4.164 4.164 4.368 -0.204 RESID 92 (E): C 174.703 174.703 175.524 -0.821 RESID 92 (E): CA 57.366 57.366 57.109 0.257 RESID 92 (E): CB 32.374 32.374 30.809 1.565 RESID 92 (E): H 7.558 7.558 7.564 -0.006 RESID 93 (V): N 123.143 123.143 121.332 1.811 RESID 93 (V): HA 5.376 5.376 5.365 0.011 RESID 93 (V): C 176.758 176.758 175.881 0.877 RESID 93 (V): CA 60.860 60.860 61.027 -0.167 RESID 93 (V): CB 34.620 34.620 34.284 0.336 RESID 93 (V): H 8.448 8.448 8.522 -0.074 RESID 94 (I): N 123.123 123.123 122.869 0.254 RESID 94 (I): HA 4.721 4.721 4.920 -0.199 RESID 94 (I): C 174.281 174.281 174.010 0.271 RESID 94 (I): CA 59.235 59.235 59.734 -0.499 RESID 94 (I): CB 41.899 41.899 42.174 -0.275 RESID 94 (I): H 8.906 8.906 9.333 -0.427 RESID 95 (E): N 124.172 124.172 121.282 2.890 RESID 95 (E): HA 5.387 5.387 5.429 -0.042 RESID 95 (E): C 175.971 175.971 175.099 0.872 RESID 95 (E): CA 54.679 54.679 55.172 -0.493 RESID 95 (E): CB 32.274 32.274 33.184 -0.910 RESID 95 (E): H 8.562 8.562 8.437 0.125 RESID 96 (T): N 115.945 115.945 115.732 0.213 RESID 96 (T): HA 4.803 4.803 4.626 0.177 RESID 96 (T): C 173.196 173.196 173.726 -0.530 RESID 96 (T): CA 60.160 60.160 60.342 -0.182 RESID 96 (T): CB 69.962 69.962 70.737 -0.775 RESID 96 (T): H 8.880 8.880 8.696 0.184 RESID 97 (K): N 125.018 125.018 123.747 1.271 RESID 97 (K): HA 4.717 4.717 4.432 0.285 RESID 97 (K): C 176.865 176.865 176.646 0.219 RESID 97 (K): CA 56.481 56.481 56.969 -0.488 RESID 97 (K): CB 33.226 33.226 32.806 0.420 RESID 97 (K): H 8.791 8.791 8.515 0.276 RESID 98 (G): N 110.685 110.685 106.461 4.224 RESID 98 (G): C 174.664 174.664 175.252 -0.588 RESID 98 (G): CA 45.314 45.314 44.765 0.549 RESID 98 (G): H 8.563 8.563 7.947 0.616 RESID 99 (G): N 108.582 108.582 108.007 0.575 RESID 99 (G): C 174.357 174.357 174.187 0.170 RESID 99 (G): CA 45.323 45.323 43.976 1.347 RESID 99 (G): H 8.448 8.448 7.908 0.540 RESID 100 (N): N 119.762 119.762 118.854 0.908 RESID 100 (N): HA 4.722 4.722 4.509 0.213 RESID 100 (N): C 174.556 174.556 174.433 0.123 RESID 100 (N): CA 52.964 52.964 53.365 -0.402 RESID 100 (N): CB 38.521 38.521 37.407 1.114 RESID 100 (N): H 8.434 8.434 8.455 -0.021 RESID 101 (H): N 123.978 123.978 126.596 -2.618 RESID 101 (H): HA 4.326 4.326 4.654 -0.328 RESID 101 (H): C 176.443 176.443 175.311 1.132 RESID 101 (H): CA 57.774 57.774 55.130 2.644 RESID 101 (H): CB 32.692 32.692 30.589 2.103 RESID 101 (H): H 7.876 7.876 8.006 -0.130 RESID 102 (K): N 128.495 128.495 127.683 0.812 RESID 102 (K): HA 3.891 3.891 3.792 0.099 RESID 102 (K): C 178.607 178.607 177.677 0.930 RESID 102 (K): CA 60.396 60.396 59.278 1.118 RESID 102 (K): CB 32.652 32.652 31.440 1.212 RESID 102 (K): H 8.653 8.653 8.570 0.083 RESID 103 (T): N 119.551 119.551 113.572 5.979 RESID 103 (T): HA 3.863 3.863 3.855 0.008 RESID 103 (T): C 175.324 175.324 176.494 -1.170 RESID 103 (T): CA 66.068 66.068 65.766 0.302 RESID 103 (T): CB 67.815 67.815 68.066 -0.251 RESID 103 (T): H 9.160 9.160 7.682 1.478 RESID 104 (L): N 122.074 122.074 122.477 -0.403 RESID 104 (L): HA 3.388 3.388 3.722 -0.334 RESID 104 (L): C 178.813 178.813 177.704 1.109 RESID 104 (L): CA 57.818 57.818 57.498 0.320 RESID 104 (L): CB 41.881 41.881 41.606 0.275 RESID 104 (L): H 7.367 7.367 8.099 -0.732 RESID 105 (K): N 117.865 117.865 119.715 -1.850 RESID 105 (K): HA 3.849 3.849 3.796 0.053 RESID 105 (K): C 179.817 179.817 178.762 1.055 RESID 105 (K): CA 60.391 60.391 60.105 0.286 RESID 105 (K): CB 32.261 32.261 32.147 0.114 RESID 105 (K): H 7.849 7.849 7.681 0.168 RESID 106 (E): N 121.870 121.870 119.115 2.755 RESID 106 (E): HA 4.162 4.162 4.054 0.108 RESID 106 (E): C 180.218 180.218 179.400 0.818 RESID 106 (E): CA 59.431 59.431 59.585 -0.154 RESID 106 (E): CB 29.164 29.164 29.541 -0.377 RESID 106 (E): H 7.648 7.648 8.286 -0.638 RESID 107 (W): N 121.657 121.657 119.664 1.993 RESID 107 (W): HA 5.116 5.116 4.896 0.220 RESID 107 (W): C 179.165 179.165 178.987 0.178 RESID 107 (W): CA 58.579 58.579 58.762 -0.183 RESID 107 (W): CB 29.541 29.541 28.987 0.554 RESID 107 (W): H 8.982 8.982 7.778 1.204 RESID 108 (K): N 120.169 120.169 119.614 0.555 RESID 108 (K): HA 3.713 3.713 3.979 -0.266 RESID 108 (K): C 178.751 178.751 179.595 -0.844 RESID 108 (K): CA 60.859 60.859 59.654 1.205 RESID 108 (K): CB 32.750 32.750 32.128 0.622 RESID 108 (K): H 8.818 8.818 8.514 0.304 RESID 109 (A): N 121.907 121.907 121.154 0.753 RESID 109 (A): HA 4.149 4.149 4.171 -0.022 RESID 109 (A): C 178.566 178.566 179.064 -0.498 RESID 109 (A): CA 54.564 54.564 54.528 0.036 RESID 109 (A): CB 18.198 18.198 18.501 -0.303 RESID 109 (A): H 7.837 7.837 8.071 -0.234 RESID 110 (K): N 117.920 117.920 116.300 1.620 RESID 110 (K): HA 3.986 3.986 4.051 -0.065 RESID 110 (K): C 177.690 177.690 176.899 0.791 RESID 110 (K): CA 58.485 58.485 57.726 0.759 RESID 110 (K): CB 33.449 33.449 33.126 0.323 RESID 110 (K): H 7.507 7.507 7.857 -0.350 RESID 111 (W): N 116.600 116.600 118.305 -1.705 RESID 111 (W): C 176.424 176.424 176.002 0.422 RESID 111 (W): CB 30.375 30.375 31.099 -0.724 RESID 111 (W): H 8.664 8.664 8.216 0.448 RESID 112 (G): N 111.111 111.111 107.423 3.688 RESID 112 (G): CA 43.957 43.957 44.480 -0.523 RESID 112 (G): H 7.520 7.520 7.597 -0.077 RESID 113 (P): HA 3.970 3.970 4.152 -0.182 RESID 113 (P): C 178.341 178.341 178.423 -0.082 RESID 113 (P): CA 65.860 65.860 64.760 1.100 RESID 113 (P): CB 32.106 32.106 32.166 -0.061 RESID 114 (E): N 118.156 118.156 119.126 -0.970 RESID 114 (E): HA 3.955 3.955 3.987 -0.032 RESID 114 (E): C 179.645 179.645 178.226 1.419 RESID 114 (E): CA 59.912 59.912 59.693 0.219 RESID 114 (E): CB 28.713 28.713 28.768 -0.055 RESID 114 (E): H 8.440 8.440 8.738 -0.298 RESID 115 (A): N 123.599 123.599 122.748 0.851 RESID 115 (A): HA 3.933 3.933 4.119 -0.186 RESID 115 (A): C 179.579 179.579 179.401 0.178 RESID 115 (A): CA 54.530 54.530 54.550 -0.021 RESID 115 (A): CB 17.863 17.863 18.212 -0.349 RESID 115 (A): H 8.156 8.156 7.860 0.296 RESID 116 (V): N 116.701 116.701 117.565 -0.864 RESID 116 (V): HA 1.925 1.925 2.258 -0.333 RESID 116 (V): C 178.521 178.521 178.109 0.412 RESID 116 (V): CA 64.945 64.945 66.536 -1.591 RESID 116 (V): CB 31.321 31.321 31.256 0.065 RESID 116 (V): H 7.088 7.088 7.833 -0.745 RESID 117 (E): N 116.601 116.601 118.381 -1.780 RESID 117 (E): HA 4.435 4.435 4.268 0.167 RESID 117 (E): C 179.423 179.423 179.400 0.023 RESID 117 (E): CA 58.707 58.707 59.085 -0.378 RESID 117 (E): CB 28.664 28.664 29.239 -0.575 RESID 117 (E): H 7.863 7.863 8.297 -0.434 RESID 118 (S): N 116.178 116.178 114.384 1.794 RESID 118 (S): HA 4.539 4.539 4.383 0.156 RESID 118 (S): C 175.218 175.218 175.665 -0.447 RESID 118 (S): CA 60.573 60.573 60.522 0.051 RESID 118 (S): CB 63.655 63.655 63.007 0.648 RESID 118 (S): H 7.570 7.570 7.683 -0.113 RESID 119 (W): N 124.614 124.614 120.574 4.040 RESID 119 (W): HA 5.021 5.021 4.587 0.434 RESID 119 (W): C 176.759 176.759 176.037 0.722 RESID 119 (W): CA 54.810 54.810 55.998 -1.188 RESID 119 (W): CB 28.687 28.687 28.689 -0.002 RESID 119 (W): H 7.927 7.927 7.360 0.567 RESID 120 (A): N 122.821 122.821 122.352 0.469 RESID 120 (A): HA 4.761 4.761 4.184 0.577 RESID 120 (A): C 178.400 178.400 177.734 0.666 RESID 120 (A): CA 51.775 51.775 52.038 -0.263 RESID 120 (A): CB 19.824 19.824 19.323 0.501 RESID 120 (A): H 7.304 7.304 7.123 0.181 RESID 121 (T): N 116.811 116.811 115.294 1.517 RESID 121 (T): HA 4.395 4.395 4.533 -0.138 RESID 121 (T): C 173.569 173.569 173.699 -0.130 RESID 121 (T): CA 61.393 61.393 61.073 0.320 RESID 121 (T): CB 71.097 71.097 70.226 0.871 RESID 121 (T): H 8.689 8.689 8.565 0.124 RESID 122 (L): N 125.883 125.883 128.422 -2.539 RESID 122 (L): HA 4.541 4.541 4.648 -0.107 RESID 122 (L): C 176.974 176.974 176.980 -0.006 RESID 122 (L): CA 55.013 55.013 55.627 -0.614 RESID 122 (L): CB 42.365 42.365 42.140 0.225 RESID 122 (L): H 8.486 8.486 8.670 -0.184 RESID 123 (L): N 125.350 125.350 124.150 1.200 RESID 123 (L): HA 4.361 4.361 4.799 -0.438 RESID 123 (L): C 177.665 177.665 176.839 0.826 RESID 123 (L): CA 55.096 55.096 53.912 1.184 RESID 123 (L): CB 42.523 42.523 43.432 -0.909 RESID 123 (L): H 8.409 8.409 8.716 -0.307 RESID 124 (G): N 110.271 110.271 106.219 4.052 RESID 124 (G): C 173.812 173.812 172.529 1.283 RESID 124 (G): CA 45.300 45.300 44.891 0.409 RESID 124 (G): H 8.461 8.461 8.164 0.297 N HA C CA CB H RESID 81 (K): 2.740 0.256 -0.795 0.092 0.318 0.798 RESID 82 (V): 0.255 0.069 -0.853 -0.774 1.565 -0.157 RESID 83 (K): -0.139 -0.209 -0.274 0.962 1.478 -0.759 RESID 84 (Q): -2.265 0.219 0.200 -0.845 0.894 -0.044 RESID 85 (Y): 1.502 -0.247 -0.388 0.955 -0.852 -0.087 RESID 86 (K): 1.399 -0.042 -0.639 -0.265 -1.762 -0.903 RESID 87 (N): 3.828 -0.651 ----- 0.563 -0.263 0.098 RESID 88 (P): ----- -0.158 -0.283 -0.851 -0.073 ----- RESID 89 (H): 1.595 -0.101 0.213 -1.158 -0.224 0.139 RESID 90 (T): -1.317 0.060 0.073 -1.151 -0.704 -1.120 RESID 91 (G): 1.169 ----- -0.812 0.660 ----- -0.037 RESID 92 (E): -0.176 -0.204 -0.821 0.257 1.565 -0.006 RESID 93 (V): 1.811 0.011 0.877 -0.167 0.336 -0.074 RESID 94 (I): 0.254 -0.199 0.271 -0.499 -0.275 -0.427 RESID 95 (E): 2.890 -0.042 0.872 -0.493 -0.910 0.125 RESID 96 (T): 0.213 0.177 -0.530 -0.182 -0.775 0.184 RESID 97 (K): 1.271 0.285 0.219 -0.488 0.420 0.276 RESID 98 (G): 4.224 ----- -0.588 0.549 ----- 0.616 RESID 99 (G): 0.575 ----- 0.170 1.347 ----- 0.540 RESID 100 (N): 0.908 0.213 0.123 -0.402 1.114 -0.021 RESID 101 (H): -2.618 -0.328 1.132 2.644 2.103 -0.130 RESID 102 (K): 0.812 0.099 0.930 1.118 1.212 0.083 RESID 103 (T): 5.979 0.008 -1.170 0.302 -0.251 1.478 RESID 104 (L): -0.403 -0.334 1.109 0.320 0.275 -0.732 RESID 105 (K): -1.850 0.053 1.055 0.286 0.114 0.168 RESID 106 (E): 2.755 0.108 0.818 -0.154 -0.377 -0.638 RESID 107 (W): 1.993 0.220 0.178 -0.183 0.554 1.204 RESID 108 (K): 0.555 -0.266 -0.844 1.205 0.622 0.304 RESID 109 (A): 0.753 -0.022 -0.498 0.036 -0.303 -0.234 RESID 110 (K): 1.620 -0.065 0.791 0.759 0.323 -0.350 RESID 111 (W): -1.705 ----- 0.422 ----- -0.724 0.448 RESID 112 (G): 3.688 ----- ----- -0.523 ----- -0.077 RESID 113 (P): ----- -0.182 -0.082 1.100 -0.061 ----- RESID 114 (E): -0.970 -0.032 1.419 0.219 -0.055 -0.298 RESID 115 (A): 0.851 -0.186 0.178 -0.021 -0.349 0.296 RESID 116 (V): -0.864 -0.333 0.412 -1.591 0.065 -0.745 RESID 117 (E): -1.780 0.167 0.023 -0.378 -0.575 -0.434 RESID 118 (S): 1.794 0.156 -0.447 0.051 0.648 -0.113 RESID 119 (W): 4.040 0.434 0.722 -1.188 -0.002 0.567 RESID 120 (A): 0.469 0.577 0.666 -0.263 0.501 0.181 RESID 121 (T): 1.517 -0.138 -0.130 0.320 0.871 0.124 RESID 122 (L): -2.539 -0.107 -0.006 -0.614 0.225 -0.184 RESID 123 (L): 1.200 -0.438 0.826 1.184 -0.909 -0.307 RESID 124 (G): 4.052 ----- 1.283 0.409 ----- 0.297 DATA CS_STAT_INFO N RMS: 2.168 ppm Count: 43 Average Difference: -0.966 +/- 1.964 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 49 Average Difference: -0.030 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.681 ppm Count: 43 Average Difference: -0.141 +/- 0.674 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 44 Average Difference: -0.075 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 40 Average Difference: -0.200 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 43 Average Difference: -0.001 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.857 1.342 RESID 80 (R): HA 4.352 4.352 4.259 0.093 RESID 80 (R): C 176.133 176.133 175.812 0.321 RESID 80 (R): CA 56.024 56.024 55.887 0.137 RESID 80 (R): CB 31.318 31.318 28.924 2.394 RESID 80 (R): H 8.474 8.474 8.507 -0.033 RESID 81 (K): N 123.340 123.340 120.177 3.163 RESID 81 (K): HA 4.375 4.375 4.153 0.222 RESID 81 (K): C 175.934 175.934 176.813 -0.879 RESID 81 (K): CA 56.097 56.097 55.989 0.108 RESID 81 (K): CB 33.467 33.467 33.176 0.291 RESID 81 (K): H 8.434 8.434 7.589 0.845 RESID 82 (V): N 122.504 122.504 122.789 -0.285 RESID 82 (V): HA 4.181 4.181 4.125 0.056 RESID 82 (V): C 175.028 175.028 175.867 -0.839 RESID 82 (V): CA 62.287 62.287 62.840 -0.553 RESID 82 (V): CB 33.225 33.225 31.572 1.653 RESID 82 (V): H 8.295 8.295 8.493 -0.198 RESID 83 (K): N 126.205 126.205 127.634 -1.429 RESID 83 (K): HA 4.720 4.720 4.832 -0.112 RESID 83 (K): C 174.804 174.804 175.309 -0.505 RESID 83 (K): CA 55.623 55.623 54.888 0.735 RESID 83 (K): CB 35.848 35.848 33.438 2.410 RESID 83 (K): H 8.409 8.409 9.168 -0.759 RESID 84 (Q): N 122.833 122.833 125.773 -2.940 RESID 84 (Q): HA 5.347 5.347 5.052 0.295 RESID 84 (Q): C 174.848 174.848 174.656 0.192 RESID 84 (Q): CA 54.179 54.179 55.187 -1.008 RESID 84 (Q): CB 32.453 32.453 31.277 1.176 RESID 84 (Q): H 8.691 8.691 8.735 -0.044 RESID 85 (Y): N 124.308 124.308 123.167 1.141 RESID 85 (Y): HA 4.981 4.981 5.261 -0.280 RESID 85 (Y): C 174.405 174.405 174.887 -0.482 RESID 85 (Y): CA 57.565 57.565 56.607 0.958 RESID 85 (Y): CB 42.310 42.310 43.232 -0.922 RESID 85 (Y): H 9.414 9.414 9.466 -0.052 RESID 86 (K): N 123.322 123.322 121.604 1.718 RESID 86 (K): HA 5.130 5.130 5.231 -0.101 RESID 86 (K): C 174.008 174.008 174.610 -0.602 RESID 86 (K): CA 54.191 54.191 54.513 -0.322 RESID 86 (K): CB 34.184 34.184 36.055 -1.871 RESID 86 (K): H 7.767 7.767 8.697 -0.930 RESID 87 (N): N 127.360 127.360 123.151 4.209 RESID 87 (N): HA 3.187 3.187 3.952 -0.765 RESID 87 (N): CA 49.491 49.491 49.051 0.440 RESID 87 (N): CB 38.196 38.196 38.562 -0.366 RESID 87 (N): H 8.652 8.652 8.637 0.015 RESID 88 (P): HA 3.837 3.837 4.012 -0.175 RESID 88 (P): C 176.904 176.904 177.224 -0.320 RESID 88 (P): CA 63.354 63.354 64.183 -0.829 RESID 88 (P): CB 31.139 31.139 31.195 -0.056 RESID 89 (H): N 118.285 118.285 117.027 1.258 RESID 89 (H): HA 4.218 4.218 4.244 -0.026 RESID 89 (H): C 176.783 176.783 176.677 0.106 RESID 89 (H): CA 56.813 56.813 57.904 -1.091 RESID 89 (H): CB 29.306 29.306 29.419 -0.113 RESID 89 (H): H 7.533 7.533 7.435 0.098 RESID 90 (T): N 105.838 105.838 106.203 -0.365 RESID 90 (T): HA 4.449 4.449 4.447 0.002 RESID 90 (T): C 176.027 176.027 175.895 0.132 RESID 90 (T): CA 60.832 60.832 61.857 -1.025 RESID 90 (T): CB 70.865 70.865 71.198 -0.333 RESID 90 (T): H 6.580 6.580 7.677 -1.097 RESID 91 (G): N 112.580 112.580 110.945 1.635 RESID 91 (G): C 173.576 173.576 174.515 -0.939 RESID 91 (G): CA 45.465 45.465 44.780 0.685 RESID 91 (G): H 8.118 8.118 8.168 -0.050 RESID 92 (E): N 121.238 121.238 121.312 -0.074 RESID 92 (E): HA 4.164 4.164 4.320 -0.156 RESID 92 (E): C 174.703 174.703 175.562 -0.859 RESID 92 (E): CA 57.366 57.366 57.366 -0.000 RESID 92 (E): CB 32.374 32.374 30.703 1.671 RESID 92 (E): H 7.558 7.558 7.576 -0.018 RESID 93 (V): N 123.143 123.143 121.345 1.798 RESID 93 (V): HA 5.376 5.376 5.359 0.017 RESID 93 (V): C 176.758 176.758 175.873 0.885 RESID 93 (V): CA 60.860 60.860 61.105 -0.245 RESID 93 (V): CB 34.620 34.620 34.334 0.286 RESID 93 (V): H 8.448 8.448 8.527 -0.079 RESID 94 (I): N 123.123 123.123 122.900 0.223 RESID 94 (I): HA 4.721 4.721 4.926 -0.205 RESID 94 (I): C 174.281 174.281 174.053 0.228 RESID 94 (I): CA 59.235 59.235 59.711 -0.476 RESID 94 (I): CB 41.899 41.899 42.126 -0.227 RESID 94 (I): H 8.906 8.906 9.324 -0.418 RESID 95 (E): N 124.172 124.172 120.523 3.649 RESID 95 (E): HA 5.387 5.387 5.340 0.047 RESID 95 (E): C 175.971 175.971 175.129 0.842 RESID 95 (E): CA 54.679 54.679 55.249 -0.570 RESID 95 (E): CB 32.274 32.274 33.207 -0.933 RESID 95 (E): H 8.562 8.562 8.416 0.146 RESID 96 (T): N 115.945 115.945 116.040 -0.095 RESID 96 (T): HA 4.803 4.803 4.528 0.275 RESID 96 (T): C 173.196 173.196 173.829 -0.633 RESID 96 (T): CA 60.160 60.160 60.367 -0.207 RESID 96 (T): CB 69.962 69.962 70.858 -0.895 RESID 96 (T): H 8.880 8.880 8.700 0.180 RESID 97 (K): N 125.018 125.018 125.649 -0.631 RESID 97 (K): HA 4.717 4.717 4.407 0.310 RESID 97 (K): C 176.865 176.865 176.713 0.152 RESID 97 (K): CA 56.481 56.481 56.371 0.110 RESID 97 (K): CB 33.226 33.226 32.868 0.358 RESID 97 (K): H 8.791 8.791 8.908 -0.117 RESID 98 (G): N 110.685 110.685 106.507 4.178 RESID 98 (G): C 174.664 174.664 175.228 -0.564 RESID 98 (G): CA 45.314 45.314 44.770 0.544 RESID 98 (G): H 8.563 8.563 7.980 0.583 RESID 99 (G): N 108.582 108.582 108.069 0.513 RESID 99 (G): C 174.357 174.357 174.160 0.197 RESID 99 (G): CA 45.323 45.323 43.985 1.338 RESID 99 (G): H 8.448 8.448 7.989 0.459 RESID 100 (N): N 119.762 119.762 118.790 0.972 RESID 100 (N): HA 4.722 4.722 4.509 0.213 RESID 100 (N): C 174.556 174.556 174.445 0.111 RESID 100 (N): CA 52.964 52.964 53.310 -0.346 RESID 100 (N): CB 38.521 38.521 37.453 1.068 RESID 100 (N): H 8.434 8.434 8.460 -0.026 RESID 101 (H): N 123.978 123.978 126.854 -2.876 RESID 101 (H): HA 4.326 4.326 4.611 -0.285 RESID 101 (H): C 176.443 176.443 175.596 0.847 RESID 101 (H): CA 57.774 57.774 55.224 2.550 RESID 101 (H): CB 32.692 32.692 30.470 2.222 RESID 101 (H): H 7.876 7.876 8.063 -0.187 RESID 102 (K): N 128.495 128.495 127.347 1.148 RESID 102 (K): HA 3.891 3.891 3.826 0.065 RESID 102 (K): C 178.607 178.607 177.663 0.944 RESID 102 (K): CA 60.396 60.396 59.803 0.593 RESID 102 (K): CB 32.652 32.652 31.839 0.813 RESID 102 (K): H 8.653 8.653 8.492 0.162 RESID 103 (T): N 119.551 119.551 114.129 5.422 RESID 103 (T): HA 3.863 3.863 3.901 -0.038 RESID 103 (T): C 175.324 175.324 176.425 -1.101 RESID 103 (T): CA 66.068 66.068 65.614 0.454 RESID 103 (T): CB 67.815 67.815 68.106 -0.290 RESID 103 (T): H 9.160 9.160 7.705 1.455 RESID 104 (L): N 122.074 122.074 122.416 -0.342 RESID 104 (L): HA 3.388 3.388 3.678 -0.290 RESID 104 (L): C 178.813 178.813 177.721 1.092 RESID 104 (L): CA 57.818 57.818 57.471 0.347 RESID 104 (L): CB 41.881 41.881 41.603 0.278 RESID 104 (L): H 7.367 7.367 8.049 -0.682 RESID 105 (K): N 117.865 117.865 119.701 -1.836 RESID 105 (K): HA 3.849 3.849 3.786 0.063 RESID 105 (K): C 179.817 179.817 178.714 1.103 RESID 105 (K): CA 60.391 60.391 60.100 0.291 RESID 105 (K): CB 32.261 32.261 32.124 0.137 RESID 105 (K): H 7.849 7.849 7.713 0.136 RESID 106 (E): N 121.870 121.870 119.179 2.691 RESID 106 (E): HA 4.162 4.162 4.014 0.148 RESID 106 (E): C 180.218 180.218 179.263 0.955 RESID 106 (E): CA 59.431 59.431 59.584 -0.153 RESID 106 (E): CB 29.164 29.164 29.524 -0.360 RESID 106 (E): H 7.648 7.648 8.118 -0.470 RESID 107 (W): N 121.657 121.657 119.552 2.105 RESID 107 (W): HA 5.116 5.116 4.775 0.341 RESID 107 (W): C 179.165 179.165 179.021 0.144 RESID 107 (W): CA 58.579 58.579 58.881 -0.302 RESID 107 (W): CB 29.541 29.541 28.974 0.567 RESID 107 (W): H 8.982 8.982 7.844 1.138 RESID 108 (K): N 120.169 120.169 119.545 0.624 RESID 108 (K): HA 3.713 3.713 3.968 -0.255 RESID 108 (K): C 178.751 178.751 179.512 -0.761 RESID 108 (K): CA 60.859 60.859 59.655 1.204 RESID 108 (K): CB 32.750 32.750 32.116 0.634 RESID 108 (K): H 8.818 8.818 8.499 0.319 RESID 109 (A): N 121.907 121.907 121.409 0.498 RESID 109 (A): HA 4.149 4.149 4.131 0.018 RESID 109 (A): C 178.566 178.566 179.102 -0.536 RESID 109 (A): CA 54.564 54.564 54.473 0.091 RESID 109 (A): CB 18.198 18.198 18.382 -0.184 RESID 109 (A): H 7.837 7.837 7.989 -0.152 RESID 110 (K): N 117.920 117.920 117.059 0.861 RESID 110 (K): HA 3.986 3.986 3.817 0.169 RESID 110 (K): C 177.690 177.690 177.203 0.487 RESID 110 (K): CA 58.485 58.485 58.205 0.280 RESID 110 (K): CB 33.449 33.449 32.269 1.180 RESID 110 (K): H 7.507 7.507 7.889 -0.382 RESID 111 (W): N 116.600 116.600 116.988 -0.388 RESID 111 (W): C 176.424 176.424 176.046 0.378 RESID 111 (W): CB 30.375 30.375 30.791 -0.416 RESID 111 (W): H 8.664 8.664 8.017 0.647 RESID 112 (G): N 111.111 111.111 107.569 3.542 RESID 112 (G): CA 43.957 43.957 44.486 -0.529 RESID 112 (G): H 7.520 7.520 7.617 -0.097 RESID 113 (P): HA 3.970 3.970 4.153 -0.183 RESID 113 (P): C 178.341 178.341 178.419 -0.078 RESID 113 (P): CA 65.860 65.860 64.735 1.125 RESID 113 (P): CB 32.106 32.106 32.158 -0.052 RESID 114 (E): N 118.156 118.156 119.188 -1.032 RESID 114 (E): HA 3.955 3.955 3.984 -0.029 RESID 114 (E): C 179.645 179.645 178.223 1.422 RESID 114 (E): CA 59.912 59.912 59.989 -0.077 RESID 114 (E): CB 28.713 28.713 28.764 -0.051 RESID 114 (E): H 8.440 8.440 8.749 -0.309 RESID 115 (A): N 123.599 123.599 122.855 0.744 RESID 115 (A): HA 3.933 3.933 4.051 -0.118 RESID 115 (A): C 179.579 179.579 179.266 0.313 RESID 115 (A): CA 54.530 54.530 54.684 -0.154 RESID 115 (A): CB 17.863 17.863 18.241 -0.377 RESID 115 (A): H 8.156 8.156 8.024 0.132 RESID 116 (V): N 116.701 116.701 117.574 -0.873 RESID 116 (V): HA 1.925 1.925 2.298 -0.373 RESID 116 (V): C 178.521 178.521 178.134 0.387 RESID 116 (V): CA 64.945 64.945 66.594 -1.649 RESID 116 (V): CB 31.321 31.321 31.300 0.021 RESID 116 (V): H 7.088 7.088 7.889 -0.801 RESID 117 (E): N 116.601 116.601 119.048 -2.447 RESID 117 (E): HA 4.435 4.435 4.283 0.152 RESID 117 (E): C 179.423 179.423 179.152 0.271 RESID 117 (E): CA 58.707 58.707 59.182 -0.475 RESID 117 (E): CB 28.664 28.664 29.318 -0.654 RESID 117 (E): H 7.863 7.863 8.244 -0.381 RESID 118 (S): N 116.178 116.178 114.474 1.704 RESID 118 (S): HA 4.539 4.539 4.397 0.142 RESID 118 (S): C 175.218 175.218 175.120 0.098 RESID 118 (S): CA 60.573 60.573 60.606 -0.033 RESID 118 (S): CB 63.655 63.655 62.754 0.901 RESID 118 (S): H 7.570 7.570 7.505 0.065 RESID 119 (W): N 124.614 124.614 119.786 4.828 RESID 119 (W): HA 5.021 5.021 4.607 0.414 RESID 119 (W): C 176.759 176.759 176.261 0.498 RESID 119 (W): CA 54.810 54.810 55.332 -0.522 RESID 119 (W): CB 28.687 28.687 28.627 0.060 RESID 119 (W): H 7.927 7.927 7.467 0.460 RESID 120 (A): N 122.821 122.821 122.407 0.414 RESID 120 (A): HA 4.761 4.761 4.159 0.602 RESID 120 (A): C 178.400 178.400 177.538 0.862 RESID 120 (A): CA 51.775 51.775 52.035 -0.260 RESID 120 (A): CB 19.824 19.824 19.227 0.597 RESID 120 (A): H 7.304 7.304 7.117 0.187 RESID 121 (T): N 116.811 116.811 114.941 1.870 RESID 121 (T): HA 4.395 4.395 4.570 -0.175 RESID 121 (T): C 173.569 173.569 173.880 -0.311 RESID 121 (T): CA 61.393 61.393 60.900 0.493 RESID 121 (T): CB 71.097 71.097 70.782 0.314 RESID 121 (T): H 8.689 8.689 8.602 0.087 RESID 122 (L): N 125.883 125.883 128.434 -2.551 RESID 122 (L): HA 4.541 4.541 4.637 -0.096 RESID 122 (L): C 176.974 176.974 177.300 -0.326 RESID 122 (L): CA 55.013 55.013 55.040 -0.027 RESID 122 (L): CB 42.365 42.365 41.812 0.553 RESID 122 (L): H 8.486 8.486 8.506 -0.020 RESID 123 (L): N 125.350 125.350 125.661 -0.311 RESID 123 (L): HA 4.361 4.361 4.404 -0.043 RESID 123 (L): C 177.665 177.665 176.982 0.683 RESID 123 (L): CA 55.096 55.096 54.745 0.351 RESID 123 (L): CB 42.523 42.523 42.719 -0.196 RESID 123 (L): H 8.409 8.409 8.479 -0.070 RESID 124 (G): N 110.271 110.271 105.924 4.347 RESID 124 (G): C 173.812 173.812 172.991 0.821 RESID 124 (G): CA 45.300 45.300 44.611 0.689 RESID 124 (G): H 8.461 8.461 8.200 0.261 N HA C CA CB H RESID 81 (K): 3.163 0.222 -0.879 0.108 0.291 0.845 RESID 82 (V): -0.285 0.056 -0.839 -0.553 1.653 -0.198 RESID 83 (K): -1.429 -0.112 -0.505 0.735 2.410 -0.759 RESID 84 (Q): -2.940 0.295 0.192 -1.008 1.176 -0.044 RESID 85 (Y): 1.141 -0.280 -0.482 0.958 -0.922 -0.052 RESID 86 (K): 1.718 -0.101 -0.602 -0.322 -1.871 -0.930 RESID 87 (N): 4.209 -0.765 ----- 0.440 -0.366 0.015 RESID 88 (P): ----- -0.175 -0.320 -0.829 -0.056 ----- RESID 89 (H): 1.258 -0.026 0.106 -1.091 -0.113 0.098 RESID 90 (T): -0.365 0.002 0.132 -1.025 -0.333 -1.097 RESID 91 (G): 1.635 ----- -0.939 0.685 ----- -0.050 RESID 92 (E): -0.074 -0.156 -0.859 -0.000 1.671 -0.018 RESID 93 (V): 1.798 0.017 0.885 -0.245 0.286 -0.079 RESID 94 (I): 0.223 -0.205 0.228 -0.476 -0.227 -0.418 RESID 95 (E): 3.649 0.047 0.842 -0.570 -0.933 0.146 RESID 96 (T): -0.095 0.275 -0.633 -0.207 -0.895 0.180 RESID 97 (K): -0.631 0.310 0.152 0.110 0.358 -0.117 RESID 98 (G): 4.178 ----- -0.564 0.544 ----- 0.583 RESID 99 (G): 0.513 ----- 0.197 1.338 ----- 0.459 RESID 100 (N): 0.972 0.213 0.111 -0.346 1.068 -0.026 RESID 101 (H): -2.876 -0.285 0.847 2.550 2.222 -0.187 RESID 102 (K): 1.148 0.065 0.944 0.593 0.813 0.162 RESID 103 (T): 5.422 -0.038 -1.101 0.454 -0.290 1.455 RESID 104 (L): -0.342 -0.290 1.092 0.347 0.278 -0.682 RESID 105 (K): -1.836 0.063 1.103 0.291 0.137 0.136 RESID 106 (E): 2.691 0.148 0.955 -0.153 -0.360 -0.470 RESID 107 (W): 2.105 0.341 0.144 -0.302 0.567 1.138 RESID 108 (K): 0.624 -0.255 -0.761 1.204 0.634 0.319 RESID 109 (A): 0.498 0.018 -0.536 0.091 -0.184 -0.152 RESID 110 (K): 0.861 0.169 0.487 0.280 1.180 -0.382 RESID 111 (W): -0.388 ----- 0.378 ----- -0.416 0.647 RESID 112 (G): 3.542 ----- ----- -0.529 ----- -0.097 RESID 113 (P): ----- -0.183 -0.078 1.125 -0.052 ----- RESID 114 (E): -1.032 -0.029 1.422 -0.077 -0.051 -0.309 RESID 115 (A): 0.744 -0.118 0.313 -0.154 -0.377 0.132 RESID 116 (V): -0.873 -0.373 0.387 -1.649 0.021 -0.801 RESID 117 (E): -2.447 0.152 0.271 -0.475 -0.654 -0.381 RESID 118 (S): 1.704 0.142 0.098 -0.033 0.901 0.065 RESID 119 (W): 4.828 0.414 0.498 -0.522 0.060 0.460 RESID 120 (A): 0.414 0.602 0.862 -0.260 0.597 0.187 RESID 121 (T): 1.870 -0.175 -0.311 0.493 0.314 0.087 RESID 122 (L): -2.551 -0.096 -0.326 -0.027 0.553 -0.020 RESID 123 (L): -0.311 -0.043 0.683 0.351 -0.196 -0.070 RESID 124 (G): 4.347 ----- 0.821 0.689 ----- 0.261 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 43 Average Difference: -0.887 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 49 Average Difference: -0.054 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.659 ppm Count: 43 Average Difference: -0.110 +/- 0.657 ppm DATA CS_STAT_INFO CA RMS: 0.738 ppm Count: 44 Average Difference: -0.061 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 40 Average Difference: -0.282 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 43 Average Difference: -0.000 +/- 0.496 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.910 1.289 RESID 80 (R): HA 4.352 4.352 4.334 0.018 RESID 80 (R): C 176.133 176.133 176.019 0.114 RESID 80 (R): CA 56.024 56.024 56.101 -0.077 RESID 80 (R): CB 31.318 31.318 30.703 0.615 RESID 80 (R): H 8.474 8.474 8.400 0.074 RESID 81 (K): N 123.340 123.340 120.188 3.152 RESID 81 (K): HA 4.375 4.375 4.159 0.216 RESID 81 (K): C 175.934 175.934 176.842 -0.908 RESID 81 (K): CA 56.097 56.097 56.104 -0.007 RESID 81 (K): CB 33.467 33.467 32.842 0.625 RESID 81 (K): H 8.434 8.434 7.566 0.868 RESID 82 (V): N 122.504 122.504 122.920 -0.416 RESID 82 (V): HA 4.181 4.181 4.122 0.059 RESID 82 (V): C 175.028 175.028 175.674 -0.646 RESID 82 (V): CA 62.287 62.287 62.943 -0.656 RESID 82 (V): CB 33.225 33.225 32.444 0.781 RESID 82 (V): H 8.295 8.295 8.488 -0.193 RESID 83 (K): N 126.205 126.205 126.436 -0.231 RESID 83 (K): HA 4.720 4.720 4.947 -0.227 RESID 83 (K): C 174.804 174.804 174.996 -0.192 RESID 83 (K): CA 55.623 55.623 54.744 0.879 RESID 83 (K): CB 35.848 35.848 34.212 1.637 RESID 83 (K): H 8.409 8.409 9.140 -0.731 RESID 84 (Q): N 122.833 122.833 125.117 -2.284 RESID 84 (Q): HA 5.347 5.347 5.148 0.199 RESID 84 (Q): C 174.848 174.848 174.698 0.150 RESID 84 (Q): CA 54.179 54.179 55.059 -0.879 RESID 84 (Q): CB 32.453 32.453 31.612 0.841 RESID 84 (Q): H 8.691 8.691 8.759 -0.068 RESID 85 (Y): N 124.308 124.308 122.466 1.842 RESID 85 (Y): HA 4.981 4.981 5.257 -0.276 RESID 85 (Y): C 174.405 174.405 174.831 -0.426 RESID 85 (Y): CA 57.565 57.565 56.643 0.922 RESID 85 (Y): CB 42.310 42.310 43.199 -0.889 RESID 85 (Y): H 9.414 9.414 9.485 -0.071 RESID 86 (K): N 123.322 123.322 121.497 1.825 RESID 86 (K): HA 5.130 5.130 5.265 -0.135 RESID 86 (K): C 174.008 174.008 174.533 -0.525 RESID 86 (K): CA 54.191 54.191 54.422 -0.231 RESID 86 (K): CB 34.184 34.184 36.192 -2.008 RESID 86 (K): H 7.767 7.767 8.686 -0.919 RESID 87 (N): N 127.360 127.360 122.925 4.435 RESID 87 (N): HA 3.187 3.187 3.973 -0.786 RESID 87 (N): CA 49.491 49.491 49.236 0.255 RESID 87 (N): CB 38.196 38.196 38.499 -0.303 RESID 87 (N): H 8.652 8.652 8.588 0.064 RESID 88 (P): HA 3.837 3.837 3.827 0.010 RESID 88 (P): C 176.904 176.904 177.132 -0.228 RESID 88 (P): CA 63.354 63.354 64.730 -1.376 RESID 88 (P): CB 31.139 31.139 31.296 -0.157 RESID 89 (H): N 118.285 118.285 114.499 3.786 RESID 89 (H): HA 4.218 4.218 4.208 0.010 RESID 89 (H): C 176.783 176.783 176.619 0.164 RESID 89 (H): CA 56.813 56.813 58.036 -1.223 RESID 89 (H): CB 29.306 29.306 29.481 -0.175 RESID 89 (H): H 7.533 7.533 7.458 0.075 RESID 90 (T): N 105.838 105.838 106.972 -1.134 RESID 90 (T): HA 4.449 4.449 4.366 0.083 RESID 90 (T): C 176.027 176.027 175.912 0.115 RESID 90 (T): CA 60.832 60.832 61.965 -1.133 RESID 90 (T): CB 70.865 70.865 71.388 -0.523 RESID 90 (T): H 6.580 6.580 7.676 -1.096 RESID 91 (G): N 112.580 112.580 111.448 1.132 RESID 91 (G): C 173.576 173.576 174.440 -0.864 RESID 91 (G): CA 45.465 45.465 44.870 0.595 RESID 91 (G): H 8.118 8.118 8.128 -0.010 RESID 92 (E): N 121.238 121.238 121.106 0.132 RESID 92 (E): HA 4.164 4.164 4.329 -0.165 RESID 92 (E): C 174.703 174.703 175.557 -0.854 RESID 92 (E): CA 57.366 57.366 57.264 0.102 RESID 92 (E): CB 32.374 32.374 30.741 1.633 RESID 92 (E): H 7.558 7.558 7.573 -0.015 RESID 93 (V): N 123.143 123.143 121.066 2.077 RESID 93 (V): HA 5.376 5.376 5.364 0.012 RESID 93 (V): C 176.758 176.758 175.850 0.908 RESID 93 (V): CA 60.860 60.860 61.080 -0.220 RESID 93 (V): CB 34.620 34.620 34.332 0.288 RESID 93 (V): H 8.448 8.448 8.520 -0.072 RESID 94 (I): N 123.123 123.123 122.895 0.228 RESID 94 (I): HA 4.721 4.721 4.907 -0.186 RESID 94 (I): C 174.281 174.281 174.006 0.275 RESID 94 (I): CA 59.235 59.235 59.699 -0.464 RESID 94 (I): CB 41.899 41.899 42.141 -0.242 RESID 94 (I): H 8.906 8.906 9.328 -0.422 RESID 95 (E): N 124.172 124.172 122.128 2.044 RESID 95 (E): HA 5.387 5.387 5.348 0.039 RESID 95 (E): C 175.971 175.971 175.225 0.746 RESID 95 (E): CA 54.679 54.679 55.415 -0.736 RESID 95 (E): CB 32.274 32.274 33.114 -0.840 RESID 95 (E): H 8.562 8.562 8.490 0.072 RESID 96 (T): N 115.945 115.945 116.713 -0.768 RESID 96 (T): HA 4.803 4.803 4.684 0.119 RESID 96 (T): C 173.196 173.196 173.696 -0.500 RESID 96 (T): CA 60.160 60.160 59.938 0.222 RESID 96 (T): CB 69.962 69.962 69.838 0.124 RESID 96 (T): H 8.880 8.880 8.906 -0.026 RESID 97 (K): N 125.018 125.018 124.076 0.942 RESID 97 (K): HA 4.717 4.717 4.330 0.387 RESID 97 (K): C 176.865 176.865 176.724 0.141 RESID 97 (K): CA 56.481 56.481 57.176 -0.695 RESID 97 (K): CB 33.226 33.226 32.813 0.413 RESID 97 (K): H 8.791 8.791 8.578 0.213 RESID 98 (G): N 110.685 110.685 106.520 4.165 RESID 98 (G): C 174.664 174.664 175.251 -0.587 RESID 98 (G): CA 45.314 45.314 44.766 0.548 RESID 98 (G): H 8.563 8.563 7.999 0.564 RESID 99 (G): N 108.582 108.582 108.030 0.552 RESID 99 (G): C 174.357 174.357 174.140 0.217 RESID 99 (G): CA 45.323 45.323 43.995 1.328 RESID 99 (G): H 8.448 8.448 7.991 0.457 RESID 100 (N): N 119.762 119.762 118.849 0.913 RESID 100 (N): HA 4.722 4.722 4.507 0.215 RESID 100 (N): C 174.556 174.556 174.430 0.126 RESID 100 (N): CA 52.964 52.964 53.334 -0.370 RESID 100 (N): CB 38.521 38.521 37.446 1.075 RESID 100 (N): H 8.434 8.434 8.459 -0.025 RESID 101 (H): N 123.978 123.978 126.440 -2.462 RESID 101 (H): HA 4.326 4.326 4.701 -0.375 RESID 101 (H): C 176.443 176.443 175.047 1.396 RESID 101 (H): CA 57.774 57.774 55.168 2.606 RESID 101 (H): CB 32.692 32.692 30.457 2.235 RESID 101 (H): H 7.876 7.876 8.184 -0.308 RESID 102 (K): N 128.495 128.495 128.079 0.416 RESID 102 (K): HA 3.891 3.891 3.806 0.085 RESID 102 (K): C 178.607 178.607 177.513 1.094 RESID 102 (K): CA 60.396 60.396 59.345 1.051 RESID 102 (K): CB 32.652 32.652 31.623 1.029 RESID 102 (K): H 8.653 8.653 8.553 0.100 RESID 103 (T): N 119.551 119.551 114.118 5.433 RESID 103 (T): HA 3.863 3.863 3.873 -0.010 RESID 103 (T): C 175.324 175.324 176.247 -0.923 RESID 103 (T): CA 66.068 66.068 66.571 -0.503 RESID 103 (T): CB 67.815 67.815 68.051 -0.236 RESID 103 (T): H 9.160 9.160 7.741 1.419 RESID 104 (L): N 122.074 122.074 121.993 0.081 RESID 104 (L): HA 3.388 3.388 3.710 -0.322 RESID 104 (L): C 178.813 178.813 177.600 1.213 RESID 104 (L): CA 57.818 57.818 57.553 0.265 RESID 104 (L): CB 41.881 41.881 41.536 0.345 RESID 104 (L): H 7.367 7.367 8.171 -0.804 RESID 105 (K): N 117.865 117.865 119.663 -1.798 RESID 105 (K): HA 3.849 3.849 3.790 0.059 RESID 105 (K): C 179.817 179.817 178.726 1.091 RESID 105 (K): CA 60.391 60.391 60.076 0.315 RESID 105 (K): CB 32.261 32.261 32.135 0.126 RESID 105 (K): H 7.849 7.849 7.521 0.328 RESID 106 (E): N 121.870 121.870 119.239 2.631 RESID 106 (E): HA 4.162 4.162 4.005 0.157 RESID 106 (E): C 180.218 180.218 179.233 0.985 RESID 106 (E): CA 59.431 59.431 59.604 -0.173 RESID 106 (E): CB 29.164 29.164 29.528 -0.364 RESID 106 (E): H 7.648 7.648 8.346 -0.698 RESID 107 (W): N 121.657 121.657 119.566 2.091 RESID 107 (W): HA 5.116 5.116 4.745 0.371 RESID 107 (W): C 179.165 179.165 179.029 0.136 RESID 107 (W): CA 58.579 58.579 58.864 -0.284 RESID 107 (W): CB 29.541 29.541 28.996 0.545 RESID 107 (W): H 8.982 8.982 7.946 1.036 RESID 108 (K): N 120.169 120.169 119.525 0.644 RESID 108 (K): HA 3.713 3.713 3.965 -0.252 RESID 108 (K): C 178.751 178.751 179.511 -0.760 RESID 108 (K): CA 60.859 60.859 59.673 1.186 RESID 108 (K): CB 32.750 32.750 32.114 0.636 RESID 108 (K): H 8.818 8.818 8.490 0.328 RESID 109 (A): N 121.907 121.907 121.433 0.474 RESID 109 (A): HA 4.149 4.149 4.130 0.019 RESID 109 (A): C 178.566 178.566 179.100 -0.534 RESID 109 (A): CA 54.564 54.564 54.468 0.097 RESID 109 (A): CB 18.198 18.198 18.383 -0.185 RESID 109 (A): H 7.837 7.837 7.995 -0.158 RESID 110 (K): N 117.920 117.920 117.036 0.884 RESID 110 (K): HA 3.986 3.986 3.805 0.181 RESID 110 (K): C 177.690 177.690 177.172 0.518 RESID 110 (K): CA 58.485 58.485 58.196 0.289 RESID 110 (K): CB 33.449 33.449 32.250 1.199 RESID 110 (K): H 7.507 7.507 7.914 -0.407 RESID 111 (W): N 116.600 116.600 116.972 -0.372 RESID 111 (W): C 176.424 176.424 176.002 0.422 RESID 111 (W): CB 30.375 30.375 30.751 -0.376 RESID 111 (W): H 8.664 8.664 8.017 0.647 RESID 112 (G): N 111.111 111.111 107.629 3.482 RESID 112 (G): CA 43.957 43.957 44.486 -0.529 RESID 112 (G): H 7.520 7.520 7.631 -0.111 RESID 113 (P): HA 3.970 3.970 4.154 -0.184 RESID 113 (P): C 178.341 178.341 178.413 -0.072 RESID 113 (P): CA 65.860 65.860 64.742 1.118 RESID 113 (P): CB 32.106 32.106 32.161 -0.055 RESID 114 (E): N 118.156 118.156 119.176 -1.020 RESID 114 (E): HA 3.955 3.955 3.996 -0.041 RESID 114 (E): C 179.645 179.645 178.354 1.291 RESID 114 (E): CA 59.912 59.912 60.022 -0.110 RESID 114 (E): CB 28.713 28.713 28.823 -0.110 RESID 114 (E): H 8.440 8.440 8.703 -0.263 RESID 115 (A): N 123.599 123.599 122.954 0.645 RESID 115 (A): HA 3.933 3.933 4.120 -0.187 RESID 115 (A): C 179.579 179.579 179.516 0.063 RESID 115 (A): CA 54.530 54.530 54.738 -0.208 RESID 115 (A): CB 17.863 17.863 18.173 -0.310 RESID 115 (A): H 8.156 8.156 7.571 0.585 RESID 116 (V): N 116.701 116.701 117.550 -0.849 RESID 116 (V): HA 1.925 1.925 2.343 -0.418 RESID 116 (V): C 178.521 178.521 178.142 0.379 RESID 116 (V): CA 64.945 64.945 66.594 -1.649 RESID 116 (V): CB 31.321 31.321 31.321 -0.000 RESID 116 (V): H 7.088 7.088 7.859 -0.771 RESID 117 (E): N 116.601 116.601 119.196 -2.595 RESID 117 (E): HA 4.435 4.435 4.265 0.170 RESID 117 (E): C 179.423 179.423 179.503 -0.080 RESID 117 (E): CA 58.707 58.707 59.145 -0.438 RESID 117 (E): CB 28.664 28.664 29.325 -0.661 RESID 117 (E): H 7.863 7.863 8.362 -0.499 RESID 118 (S): N 116.178 116.178 114.918 1.260 RESID 118 (S): HA 4.539 4.539 4.397 0.142 RESID 118 (S): C 175.218 175.218 175.222 -0.004 RESID 118 (S): CA 60.573 60.573 60.768 -0.195 RESID 118 (S): CB 63.655 63.655 62.943 0.712 RESID 118 (S): H 7.570 7.570 7.775 -0.205 RESID 119 (W): N 124.614 124.614 119.618 4.996 RESID 119 (W): HA 5.021 5.021 4.611 0.410 RESID 119 (W): C 176.759 176.759 176.262 0.497 RESID 119 (W): CA 54.810 54.810 55.351 -0.541 RESID 119 (W): CB 28.687 28.687 28.574 0.113 RESID 119 (W): H 7.927 7.927 7.424 0.503 RESID 120 (A): N 122.821 122.821 122.285 0.536 RESID 120 (A): HA 4.761 4.761 4.234 0.527 RESID 120 (A): C 178.400 178.400 177.502 0.898 RESID 120 (A): CA 51.775 51.775 51.900 -0.125 RESID 120 (A): CB 19.824 19.824 19.278 0.546 RESID 120 (A): H 7.304 7.304 7.164 0.140 RESID 121 (T): N 116.811 116.811 115.112 1.699 RESID 121 (T): HA 4.395 4.395 4.590 -0.195 RESID 121 (T): C 173.569 173.569 173.969 -0.400 RESID 121 (T): CA 61.393 61.393 60.869 0.524 RESID 121 (T): CB 71.097 71.097 70.707 0.390 RESID 121 (T): H 8.689 8.689 8.638 0.051 RESID 122 (L): N 125.883 125.883 127.962 -2.079 RESID 122 (L): HA 4.541 4.541 4.646 -0.105 RESID 122 (L): C 176.974 176.974 177.257 -0.283 RESID 122 (L): CA 55.013 55.013 55.560 -0.547 RESID 122 (L): CB 42.365 42.365 42.255 0.110 RESID 122 (L): H 8.486 8.486 8.456 0.030 RESID 123 (L): N 125.350 125.350 125.629 -0.279 RESID 123 (L): HA 4.361 4.361 4.661 -0.300 RESID 123 (L): C 177.665 177.665 177.417 0.248 RESID 123 (L): CA 55.096 55.096 54.175 0.921 RESID 123 (L): CB 42.523 42.523 43.123 -0.600 RESID 123 (L): H 8.409 8.409 8.824 -0.415 RESID 124 (G): N 110.271 110.271 106.558 3.713 RESID 124 (G): C 173.812 173.812 173.640 0.172 RESID 124 (G): CA 45.300 45.300 44.793 0.507 RESID 124 (G): H 8.461 8.461 8.386 0.075 N HA C CA CB H RESID 81 (K): 3.152 0.216 -0.908 -0.007 0.625 0.868 RESID 82 (V): -0.416 0.059 -0.646 -0.656 0.781 -0.193 RESID 83 (K): -0.231 -0.227 -0.192 0.879 1.637 -0.731 RESID 84 (Q): -2.284 0.199 0.150 -0.879 0.841 -0.068 RESID 85 (Y): 1.842 -0.276 -0.426 0.922 -0.889 -0.071 RESID 86 (K): 1.825 -0.135 -0.525 -0.231 -2.008 -0.919 RESID 87 (N): 4.435 -0.786 ----- 0.255 -0.303 0.064 RESID 88 (P): ----- 0.010 -0.228 -1.376 -0.157 ----- RESID 89 (H): 3.786 0.010 0.164 -1.223 -0.175 0.075 RESID 90 (T): -1.134 0.083 0.115 -1.133 -0.523 -1.096 RESID 91 (G): 1.132 ----- -0.864 0.595 ----- -0.010 RESID 92 (E): 0.132 -0.165 -0.854 0.102 1.633 -0.015 RESID 93 (V): 2.077 0.012 0.908 -0.220 0.288 -0.072 RESID 94 (I): 0.228 -0.186 0.275 -0.464 -0.242 -0.422 RESID 95 (E): 2.044 0.039 0.746 -0.736 -0.840 0.072 RESID 96 (T): -0.768 0.119 -0.500 0.222 0.124 -0.026 RESID 97 (K): 0.942 0.387 0.141 -0.695 0.413 0.213 RESID 98 (G): 4.165 ----- -0.587 0.548 ----- 0.564 RESID 99 (G): 0.552 ----- 0.217 1.328 ----- 0.457 RESID 100 (N): 0.913 0.215 0.126 -0.370 1.075 -0.025 RESID 101 (H): -2.462 -0.375 1.396 2.606 2.235 -0.308 RESID 102 (K): 0.416 0.085 1.094 1.051 1.029 0.100 RESID 103 (T): 5.433 -0.010 -0.923 -0.503 -0.236 1.419 RESID 104 (L): 0.081 -0.322 1.213 0.265 0.345 -0.804 RESID 105 (K): -1.798 0.059 1.091 0.315 0.126 0.328 RESID 106 (E): 2.631 0.157 0.985 -0.173 -0.364 -0.698 RESID 107 (W): 2.091 0.371 0.136 -0.284 0.545 1.036 RESID 108 (K): 0.644 -0.252 -0.760 1.186 0.636 0.328 RESID 109 (A): 0.474 0.019 -0.534 0.097 -0.185 -0.158 RESID 110 (K): 0.884 0.181 0.518 0.289 1.199 -0.407 RESID 111 (W): -0.372 ----- 0.422 ----- -0.376 0.647 RESID 112 (G): 3.482 ----- ----- -0.529 ----- -0.111 RESID 113 (P): ----- -0.184 -0.072 1.118 -0.055 ----- RESID 114 (E): -1.020 -0.041 1.291 -0.110 -0.110 -0.263 RESID 115 (A): 0.645 -0.187 0.063 -0.208 -0.310 0.585 RESID 116 (V): -0.849 -0.418 0.379 -1.649 -0.000 -0.771 RESID 117 (E): -2.595 0.170 -0.080 -0.438 -0.661 -0.499 RESID 118 (S): 1.260 0.142 -0.004 -0.195 0.712 -0.205 RESID 119 (W): 4.996 0.410 0.497 -0.541 0.113 0.503 RESID 120 (A): 0.536 0.527 0.898 -0.125 0.546 0.140 RESID 121 (T): 1.699 -0.195 -0.400 0.524 0.390 0.051 RESID 122 (L): -2.079 -0.105 -0.283 -0.547 0.110 0.030 RESID 123 (L): -0.279 -0.300 0.248 0.921 -0.600 -0.415 RESID 124 (G): 3.713 ----- 0.172 0.507 ----- 0.075 DATA CS_STAT_INFO N RMS: 2.208 ppm Count: 43 Average Difference: -0.958 +/- 2.013 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 49 Average Difference: -0.036 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.641 ppm Count: 43 Average Difference: -0.106 +/- 0.639 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 44 Average Difference: -0.008 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 40 Average Difference: -0.200 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 43 Average Difference: 0.015 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.646 1.553 RESID 80 (R): HA 4.352 4.352 4.279 0.073 RESID 80 (R): C 176.133 176.133 175.882 0.251 RESID 80 (R): CA 56.024 56.024 55.731 0.293 RESID 80 (R): CB 31.318 31.318 29.175 2.143 RESID 80 (R): H 8.474 8.474 8.475 -0.001 RESID 81 (K): N 123.340 123.340 120.113 3.227 RESID 81 (K): HA 4.375 4.375 4.212 0.163 RESID 81 (K): C 175.934 175.934 176.978 -1.044 RESID 81 (K): CA 56.097 56.097 56.133 -0.036 RESID 81 (K): CB 33.467 33.467 33.109 0.358 RESID 81 (K): H 8.434 8.434 7.717 0.717 RESID 82 (V): N 122.504 122.504 123.199 -0.695 RESID 82 (V): HA 4.181 4.181 4.102 0.079 RESID 82 (V): C 175.028 175.028 175.782 -0.754 RESID 82 (V): CA 62.287 62.287 63.321 -1.034 RESID 82 (V): CB 33.225 33.225 32.036 1.189 RESID 82 (V): H 8.295 8.295 8.556 -0.261 RESID 83 (K): N 126.205 126.205 127.969 -1.764 RESID 83 (K): HA 4.720 4.720 4.841 -0.121 RESID 83 (K): C 174.804 174.804 175.060 -0.256 RESID 83 (K): CA 55.623 55.623 54.833 0.790 RESID 83 (K): CB 35.848 35.848 33.646 2.202 RESID 83 (K): H 8.409 8.409 9.151 -0.742 RESID 84 (Q): N 122.833 122.833 125.672 -2.839 RESID 84 (Q): HA 5.347 5.347 5.086 0.261 RESID 84 (Q): C 174.848 174.848 174.606 0.242 RESID 84 (Q): CA 54.179 54.179 55.077 -0.898 RESID 84 (Q): CB 32.453 32.453 31.330 1.123 RESID 84 (Q): H 8.691 8.691 8.724 -0.033 RESID 85 (Y): N 124.308 124.308 123.109 1.199 RESID 85 (Y): HA 4.981 4.981 5.317 -0.336 RESID 85 (Y): C 174.405 174.405 174.938 -0.533 RESID 85 (Y): CA 57.565 57.565 56.512 1.053 RESID 85 (Y): CB 42.310 42.310 43.292 -0.982 RESID 85 (Y): H 9.414 9.414 9.503 -0.089 RESID 86 (K): N 123.322 123.322 121.198 2.124 RESID 86 (K): HA 5.130 5.130 5.257 -0.127 RESID 86 (K): C 174.008 174.008 174.499 -0.491 RESID 86 (K): CA 54.191 54.191 54.479 -0.288 RESID 86 (K): CB 34.184 34.184 36.260 -2.076 RESID 86 (K): H 7.767 7.767 8.676 -0.909 RESID 87 (N): N 127.360 127.360 122.784 4.576 RESID 87 (N): HA 3.187 3.187 3.937 -0.750 RESID 87 (N): CA 49.491 49.491 49.221 0.270 RESID 87 (N): CB 38.196 38.196 38.452 -0.256 RESID 87 (N): H 8.652 8.652 8.590 0.062 RESID 88 (P): HA 3.837 3.837 3.835 0.002 RESID 88 (P): C 176.904 176.904 177.136 -0.232 RESID 88 (P): CA 63.354 63.354 64.706 -1.352 RESID 88 (P): CB 31.139 31.139 31.300 -0.162 RESID 89 (H): N 118.285 118.285 114.593 3.692 RESID 89 (H): HA 4.218 4.218 4.211 0.007 RESID 89 (H): C 176.783 176.783 176.633 0.150 RESID 89 (H): CA 56.813 56.813 58.059 -1.246 RESID 89 (H): CB 29.306 29.306 29.507 -0.201 RESID 89 (H): H 7.533 7.533 7.448 0.085 RESID 90 (T): N 105.838 105.838 106.926 -1.088 RESID 90 (T): HA 4.449 4.449 4.374 0.075 RESID 90 (T): C 176.027 176.027 175.912 0.115 RESID 90 (T): CA 60.832 60.832 61.983 -1.151 RESID 90 (T): CB 70.865 70.865 71.391 -0.526 RESID 90 (T): H 6.580 6.580 7.721 -1.141 RESID 91 (G): N 112.580 112.580 111.475 1.105 RESID 91 (G): C 173.576 173.576 174.443 -0.867 RESID 91 (G): CA 45.465 45.465 44.902 0.563 RESID 91 (G): H 8.118 8.118 8.138 -0.020 RESID 92 (E): N 121.238 121.238 121.005 0.233 RESID 92 (E): HA 4.164 4.164 4.331 -0.167 RESID 92 (E): C 174.703 174.703 175.672 -0.969 RESID 92 (E): CA 57.366 57.366 57.523 -0.157 RESID 92 (E): CB 32.374 32.374 30.926 1.448 RESID 92 (E): H 7.558 7.558 7.589 -0.031 RESID 93 (V): N 123.143 123.143 121.123 2.020 RESID 93 (V): HA 5.376 5.376 5.328 0.048 RESID 93 (V): C 176.758 176.758 175.791 0.967 RESID 93 (V): CA 60.860 60.860 61.028 -0.168 RESID 93 (V): CB 34.620 34.620 34.554 0.066 RESID 93 (V): H 8.448 8.448 8.535 -0.087 RESID 94 (I): N 123.123 123.123 122.507 0.616 RESID 94 (I): HA 4.721 4.721 4.879 -0.158 RESID 94 (I): C 174.281 174.281 173.943 0.338 RESID 94 (I): CA 59.235 59.235 59.702 -0.467 RESID 94 (I): CB 41.899 41.899 42.287 -0.388 RESID 94 (I): H 8.906 8.906 9.306 -0.400 RESID 95 (E): N 124.172 124.172 120.750 3.422 RESID 95 (E): HA 5.387 5.387 5.401 -0.014 RESID 95 (E): C 175.971 175.971 175.154 0.817 RESID 95 (E): CA 54.679 54.679 55.244 -0.565 RESID 95 (E): CB 32.274 32.274 33.187 -0.913 RESID 95 (E): H 8.562 8.562 8.412 0.150 RESID 96 (T): N 115.945 115.945 115.630 0.315 RESID 96 (T): HA 4.803 4.803 4.585 0.218 RESID 96 (T): C 173.196 173.196 173.958 -0.762 RESID 96 (T): CA 60.160 60.160 60.336 -0.176 RESID 96 (T): CB 69.962 69.962 70.703 -0.741 RESID 96 (T): H 8.880 8.880 8.721 0.159 RESID 97 (K): N 125.018 125.018 124.416 0.602 RESID 97 (K): HA 4.717 4.717 4.502 0.215 RESID 97 (K): C 176.865 176.865 176.559 0.306 RESID 97 (K): CA 56.481 56.481 57.019 -0.538 RESID 97 (K): CB 33.226 33.226 32.927 0.299 RESID 97 (K): H 8.791 8.791 8.556 0.235 RESID 98 (G): N 110.685 110.685 106.236 4.449 RESID 98 (G): C 174.664 174.664 175.184 -0.520 RESID 98 (G): CA 45.314 45.314 44.826 0.488 RESID 98 (G): H 8.563 8.563 7.981 0.582 RESID 99 (G): N 108.582 108.582 108.017 0.565 RESID 99 (G): C 174.357 174.357 174.155 0.202 RESID 99 (G): CA 45.323 45.323 43.971 1.352 RESID 99 (G): H 8.448 8.448 7.973 0.475 RESID 100 (N): N 119.762 119.762 118.857 0.905 RESID 100 (N): HA 4.722 4.722 4.518 0.204 RESID 100 (N): C 174.556 174.556 174.435 0.121 RESID 100 (N): CA 52.964 52.964 53.321 -0.357 RESID 100 (N): CB 38.521 38.521 37.416 1.105 RESID 100 (N): H 8.434 8.434 8.465 -0.031 RESID 101 (H): N 123.978 123.978 126.429 -2.451 RESID 101 (H): HA 4.326 4.326 4.652 -0.326 RESID 101 (H): C 176.443 176.443 175.338 1.105 RESID 101 (H): CA 57.774 57.774 55.210 2.564 RESID 101 (H): CB 32.692 32.692 30.503 2.189 RESID 101 (H): H 7.876 7.876 8.036 -0.160 RESID 102 (K): N 128.495 128.495 128.001 0.494 RESID 102 (K): HA 3.891 3.891 3.802 0.089 RESID 102 (K): C 178.607 178.607 177.643 0.964 RESID 102 (K): CA 60.396 60.396 59.465 0.931 RESID 102 (K): CB 32.652 32.652 31.671 0.981 RESID 102 (K): H 8.653 8.653 8.549 0.104 RESID 103 (T): N 119.551 119.551 114.059 5.492 RESID 103 (T): HA 3.863 3.863 3.887 -0.024 RESID 103 (T): C 175.324 175.324 176.298 -0.974 RESID 103 (T): CA 66.068 66.068 66.308 -0.240 RESID 103 (T): CB 67.815 67.815 68.079 -0.264 RESID 103 (T): H 9.160 9.160 7.678 1.482 RESID 104 (L): N 122.074 122.074 121.983 0.091 RESID 104 (L): HA 3.388 3.388 3.725 -0.337 RESID 104 (L): C 178.813 178.813 177.601 1.212 RESID 104 (L): CA 57.818 57.818 57.691 0.126 RESID 104 (L): CB 41.881 41.881 41.620 0.261 RESID 104 (L): H 7.367 7.367 8.124 -0.757 RESID 105 (K): N 117.865 117.865 119.693 -1.828 RESID 105 (K): HA 3.849 3.849 3.794 0.055 RESID 105 (K): C 179.817 179.817 178.733 1.084 RESID 105 (K): CA 60.391 60.391 60.128 0.263 RESID 105 (K): CB 32.261 32.261 32.154 0.107 RESID 105 (K): H 7.849 7.849 7.630 0.219 RESID 106 (E): N 121.870 121.870 119.360 2.510 RESID 106 (E): HA 4.162 4.162 4.011 0.151 RESID 106 (E): C 180.218 180.218 179.227 0.991 RESID 106 (E): CA 59.431 59.431 59.619 -0.188 RESID 106 (E): CB 29.164 29.164 29.534 -0.370 RESID 106 (E): H 7.648 7.648 8.317 -0.669 RESID 107 (W): N 121.657 121.657 119.646 2.011 RESID 107 (W): HA 5.116 5.116 4.749 0.367 RESID 107 (W): C 179.165 179.165 179.071 0.094 RESID 107 (W): CA 58.579 58.579 58.986 -0.407 RESID 107 (W): CB 29.541 29.541 29.011 0.530 RESID 107 (W): H 8.982 8.982 8.094 0.888 RESID 108 (K): N 120.169 120.169 119.445 0.724 RESID 108 (K): HA 3.713 3.713 3.980 -0.267 RESID 108 (K): C 178.751 178.751 179.540 -0.789 RESID 108 (K): CA 60.859 60.859 59.628 1.231 RESID 108 (K): CB 32.750 32.750 32.136 0.614 RESID 108 (K): H 8.818 8.818 8.582 0.236 RESID 109 (A): N 121.907 121.907 121.608 0.299 RESID 109 (A): HA 4.149 4.149 4.133 0.016 RESID 109 (A): C 178.566 178.566 179.095 -0.529 RESID 109 (A): CA 54.564 54.564 54.482 0.082 RESID 109 (A): CB 18.198 18.198 18.376 -0.178 RESID 109 (A): H 7.837 7.837 7.995 -0.158 RESID 110 (K): N 117.920 117.920 117.085 0.835 RESID 110 (K): HA 3.986 3.986 3.799 0.187 RESID 110 (K): C 177.690 177.690 177.204 0.486 RESID 110 (K): CA 58.485 58.485 58.247 0.238 RESID 110 (K): CB 33.449 33.449 32.244 1.205 RESID 110 (K): H 7.507 7.507 7.966 -0.459 RESID 111 (W): N 116.600 116.600 116.838 -0.238 RESID 111 (W): C 176.424 176.424 176.024 0.400 RESID 111 (W): CB 30.375 30.375 30.816 -0.441 RESID 111 (W): H 8.664 8.664 8.020 0.644 RESID 112 (G): N 111.111 111.111 107.563 3.548 RESID 112 (G): CA 43.957 43.957 44.475 -0.518 RESID 112 (G): H 7.520 7.520 7.633 -0.113 RESID 113 (P): HA 3.970 3.970 4.154 -0.184 RESID 113 (P): C 178.341 178.341 178.437 -0.096 RESID 113 (P): CA 65.860 65.860 64.742 1.118 RESID 113 (P): CB 32.106 32.106 32.157 -0.051 RESID 114 (E): N 118.156 118.156 119.233 -1.077 RESID 114 (E): HA 3.955 3.955 4.041 -0.086 RESID 114 (E): C 179.645 179.645 178.394 1.251 RESID 114 (E): CA 59.912 59.912 59.591 0.321 RESID 114 (E): CB 28.713 28.713 28.952 -0.239 RESID 114 (E): H 8.440 8.440 8.672 -0.232 RESID 115 (A): N 123.599 123.599 122.831 0.768 RESID 115 (A): HA 3.933 3.933 4.084 -0.151 RESID 115 (A): C 179.579 179.579 179.295 0.284 RESID 115 (A): CA 54.530 54.530 54.632 -0.102 RESID 115 (A): CB 17.863 17.863 18.173 -0.310 RESID 115 (A): H 8.156 8.156 7.471 0.685 RESID 116 (V): N 116.701 116.701 117.236 -0.535 RESID 116 (V): HA 1.925 1.925 2.376 -0.451 RESID 116 (V): C 178.521 178.521 178.091 0.430 RESID 116 (V): CA 64.945 64.945 65.861 -0.916 RESID 116 (V): CB 31.321 31.321 31.458 -0.137 RESID 116 (V): H 7.088 7.088 7.866 -0.778 RESID 117 (E): N 116.601 116.601 118.289 -1.688 RESID 117 (E): HA 4.435 4.435 4.311 0.124 RESID 117 (E): C 179.423 179.423 179.570 -0.147 RESID 117 (E): CA 58.707 58.707 58.860 -0.153 RESID 117 (E): CB 28.664 28.664 28.965 -0.301 RESID 117 (E): H 7.863 7.863 8.323 -0.460 RESID 118 (S): N 116.178 116.178 115.142 1.036 RESID 118 (S): HA 4.539 4.539 4.331 0.208 RESID 118 (S): C 175.218 175.218 175.790 -0.572 RESID 118 (S): CA 60.573 60.573 60.453 0.120 RESID 118 (S): CB 63.655 63.655 63.035 0.620 RESID 118 (S): H 7.570 7.570 7.814 -0.244 RESID 119 (W): N 124.614 124.614 119.588 5.026 RESID 119 (W): HA 5.021 5.021 4.657 0.364 RESID 119 (W): C 176.759 176.759 176.080 0.679 RESID 119 (W): CA 54.810 54.810 55.503 -0.693 RESID 119 (W): CB 28.687 28.687 28.702 -0.015 RESID 119 (W): H 7.927 7.927 7.262 0.665 RESID 120 (A): N 122.821 122.821 122.349 0.472 RESID 120 (A): HA 4.761 4.761 4.344 0.417 RESID 120 (A): C 178.400 178.400 177.658 0.742 RESID 120 (A): CA 51.775 51.775 51.897 -0.122 RESID 120 (A): CB 19.824 19.824 19.472 0.352 RESID 120 (A): H 7.304 7.304 7.339 -0.035 RESID 121 (T): N 116.811 116.811 115.019 1.792 RESID 121 (T): HA 4.395 4.395 4.529 -0.134 RESID 121 (T): C 173.569 173.569 173.618 -0.049 RESID 121 (T): CA 61.393 61.393 61.136 0.257 RESID 121 (T): CB 71.097 71.097 70.247 0.850 RESID 121 (T): H 8.689 8.689 8.635 0.054 RESID 122 (L): N 125.883 125.883 128.368 -2.485 RESID 122 (L): HA 4.541 4.541 4.678 -0.137 RESID 122 (L): C 176.974 176.974 177.377 -0.403 RESID 122 (L): CA 55.013 55.013 55.044 -0.031 RESID 122 (L): CB 42.365 42.365 41.967 0.398 RESID 122 (L): H 8.486 8.486 8.540 -0.054 RESID 123 (L): N 125.350 125.350 126.391 -1.041 RESID 123 (L): HA 4.361 4.361 4.468 -0.107 RESID 123 (L): C 177.665 177.665 177.382 0.283 RESID 123 (L): CA 55.096 55.096 55.013 0.083 RESID 123 (L): CB 42.523 42.523 42.756 -0.233 RESID 123 (L): H 8.409 8.409 8.627 -0.218 RESID 124 (G): N 110.271 110.271 107.547 2.724 RESID 124 (G): C 173.812 173.812 173.610 0.202 RESID 124 (G): CA 45.300 45.300 44.884 0.416 RESID 124 (G): H 8.461 8.461 8.507 -0.046 N HA C CA CB H RESID 81 (K): 3.227 0.163 -1.044 -0.036 0.358 0.717 RESID 82 (V): -0.695 0.079 -0.754 -1.034 1.189 -0.261 RESID 83 (K): -1.764 -0.121 -0.256 0.790 2.202 -0.742 RESID 84 (Q): -2.839 0.261 0.242 -0.898 1.123 -0.033 RESID 85 (Y): 1.199 -0.336 -0.533 1.053 -0.982 -0.089 RESID 86 (K): 2.124 -0.127 -0.491 -0.288 -2.076 -0.909 RESID 87 (N): 4.576 -0.750 ----- 0.270 -0.256 0.062 RESID 88 (P): ----- 0.002 -0.232 -1.352 -0.162 ----- RESID 89 (H): 3.692 0.007 0.150 -1.246 -0.201 0.085 RESID 90 (T): -1.088 0.075 0.115 -1.151 -0.526 -1.141 RESID 91 (G): 1.105 ----- -0.867 0.563 ----- -0.020 RESID 92 (E): 0.233 -0.167 -0.969 -0.157 1.448 -0.031 RESID 93 (V): 2.020 0.048 0.967 -0.168 0.066 -0.087 RESID 94 (I): 0.616 -0.158 0.338 -0.467 -0.388 -0.400 RESID 95 (E): 3.422 -0.014 0.817 -0.565 -0.913 0.150 RESID 96 (T): 0.315 0.218 -0.762 -0.176 -0.741 0.159 RESID 97 (K): 0.602 0.215 0.306 -0.538 0.299 0.235 RESID 98 (G): 4.449 ----- -0.520 0.488 ----- 0.582 RESID 99 (G): 0.565 ----- 0.202 1.352 ----- 0.475 RESID 100 (N): 0.905 0.204 0.121 -0.357 1.105 -0.031 RESID 101 (H): -2.451 -0.326 1.105 2.564 2.189 -0.160 RESID 102 (K): 0.494 0.089 0.964 0.931 0.981 0.104 RESID 103 (T): 5.492 -0.024 -0.974 -0.240 -0.264 1.482 RESID 104 (L): 0.091 -0.337 1.212 0.126 0.261 -0.757 RESID 105 (K): -1.828 0.055 1.084 0.263 0.107 0.219 RESID 106 (E): 2.510 0.151 0.991 -0.188 -0.370 -0.669 RESID 107 (W): 2.011 0.367 0.094 -0.407 0.530 0.888 RESID 108 (K): 0.724 -0.267 -0.789 1.231 0.614 0.236 RESID 109 (A): 0.299 0.016 -0.529 0.082 -0.178 -0.158 RESID 110 (K): 0.835 0.187 0.486 0.238 1.205 -0.459 RESID 111 (W): -0.238 ----- 0.400 ----- -0.441 0.644 RESID 112 (G): 3.548 ----- ----- -0.518 ----- -0.113 RESID 113 (P): ----- -0.184 -0.096 1.118 -0.051 ----- RESID 114 (E): -1.077 -0.086 1.251 0.321 -0.239 -0.232 RESID 115 (A): 0.768 -0.151 0.284 -0.102 -0.310 0.685 RESID 116 (V): -0.535 -0.451 0.430 -0.916 -0.137 -0.778 RESID 117 (E): -1.688 0.124 -0.147 -0.153 -0.301 -0.460 RESID 118 (S): 1.036 0.208 -0.572 0.120 0.620 -0.244 RESID 119 (W): 5.026 0.364 0.679 -0.693 -0.015 0.665 RESID 120 (A): 0.472 0.417 0.742 -0.122 0.352 -0.035 RESID 121 (T): 1.792 -0.134 -0.049 0.257 0.850 0.054 RESID 122 (L): -2.485 -0.137 -0.403 -0.031 0.398 -0.054 RESID 123 (L): -1.041 -0.107 0.283 0.083 -0.233 -0.218 RESID 124 (G): 2.724 ----- 0.202 0.416 ----- -0.046 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 43 Average Difference: -0.946 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 49 Average Difference: -0.040 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.654 ppm Count: 43 Average Difference: -0.087 +/- 0.656 ppm DATA CS_STAT_INFO CA RMS: 0.748 ppm Count: 44 Average Difference: -0.017 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 40 Average Difference: -0.231 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 43 Average Difference: 0.016 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 121.369 0.830 RESID 80 (R): HA 4.352 4.352 4.314 0.038 RESID 80 (R): C 176.133 176.133 175.692 0.441 RESID 80 (R): CA 56.024 56.024 56.137 -0.113 RESID 80 (R): CB 31.318 31.318 29.021 2.297 RESID 80 (R): H 8.474 8.474 8.446 0.028 RESID 81 (K): N 123.340 123.340 120.596 2.744 RESID 81 (K): HA 4.375 4.375 4.498 -0.123 RESID 81 (K): C 175.934 175.934 175.504 0.430 RESID 81 (K): CA 56.097 56.097 55.081 1.016 RESID 81 (K): CB 33.467 33.467 35.368 -1.901 RESID 81 (K): H 8.434 8.434 7.898 0.536 RESID 82 (V): N 122.504 122.504 122.789 -0.285 RESID 82 (V): HA 4.181 4.181 4.154 0.027 RESID 82 (V): C 175.028 175.028 175.635 -0.607 RESID 82 (V): CA 62.287 62.287 62.710 -0.423 RESID 82 (V): CB 33.225 33.225 32.069 1.156 RESID 82 (V): H 8.295 8.295 8.582 -0.286 RESID 83 (K): N 126.205 126.205 127.197 -0.992 RESID 83 (K): HA 4.720 4.720 4.810 -0.090 RESID 83 (K): C 174.804 174.804 175.047 -0.243 RESID 83 (K): CA 55.623 55.623 54.769 0.854 RESID 83 (K): CB 35.848 35.848 33.383 2.465 RESID 83 (K): H 8.409 8.409 9.130 -0.721 RESID 84 (Q): N 122.833 122.833 125.656 -2.823 RESID 84 (Q): HA 5.347 5.347 5.077 0.270 RESID 84 (Q): C 174.848 174.848 174.565 0.283 RESID 84 (Q): CA 54.179 54.179 55.024 -0.845 RESID 84 (Q): CB 32.453 32.453 31.388 1.065 RESID 84 (Q): H 8.691 8.691 8.716 -0.025 RESID 85 (Y): N 124.308 124.308 123.002 1.306 RESID 85 (Y): HA 4.981 4.981 5.258 -0.277 RESID 85 (Y): C 174.405 174.405 174.859 -0.454 RESID 85 (Y): CA 57.565 57.565 56.523 1.042 RESID 85 (Y): CB 42.310 42.310 43.285 -0.975 RESID 85 (Y): H 9.414 9.414 9.516 -0.102 RESID 86 (K): N 123.322 123.322 121.520 1.802 RESID 86 (K): HA 5.130 5.130 5.174 -0.044 RESID 86 (K): C 174.008 174.008 174.587 -0.579 RESID 86 (K): CA 54.191 54.191 54.550 -0.359 RESID 86 (K): CB 34.184 34.184 36.051 -1.867 RESID 86 (K): H 7.767 7.767 8.673 -0.906 RESID 87 (N): N 127.360 127.360 123.421 3.939 RESID 87 (N): HA 3.187 3.187 3.805 -0.618 RESID 87 (N): CA 49.491 49.491 48.905 0.586 RESID 87 (N): CB 38.196 38.196 38.450 -0.254 RESID 87 (N): H 8.652 8.652 8.547 0.105 RESID 88 (P): HA 3.837 3.837 4.002 -0.165 RESID 88 (P): C 176.904 176.904 177.176 -0.272 RESID 88 (P): CA 63.354 63.354 64.194 -0.840 RESID 88 (P): CB 31.139 31.139 31.213 -0.074 RESID 89 (H): N 118.285 118.285 116.606 1.679 RESID 89 (H): HA 4.218 4.218 4.362 -0.144 RESID 89 (H): C 176.783 176.783 176.630 0.153 RESID 89 (H): CA 56.813 56.813 57.733 -0.920 RESID 89 (H): CB 29.306 29.306 29.535 -0.229 RESID 89 (H): H 7.533 7.533 7.402 0.131 RESID 90 (T): N 105.838 105.838 106.490 -0.652 RESID 90 (T): HA 4.449 4.449 4.469 -0.020 RESID 90 (T): C 176.027 176.027 175.968 0.059 RESID 90 (T): CA 60.832 60.832 61.897 -1.065 RESID 90 (T): CB 70.865 70.865 71.253 -0.388 RESID 90 (T): H 6.580 6.580 7.683 -1.103 RESID 91 (G): N 112.580 112.580 110.998 1.582 RESID 91 (G): C 173.576 173.576 174.462 -0.886 RESID 91 (G): CA 45.465 45.465 44.772 0.693 RESID 91 (G): H 8.118 8.118 8.222 -0.104 RESID 92 (E): N 121.238 121.238 121.427 -0.189 RESID 92 (E): HA 4.164 4.164 4.365 -0.201 RESID 92 (E): C 174.703 174.703 175.614 -0.911 RESID 92 (E): CA 57.366 57.366 57.375 -0.009 RESID 92 (E): CB 32.374 32.374 31.003 1.371 RESID 92 (E): H 7.558 7.558 7.594 -0.036 RESID 93 (V): N 123.143 123.143 121.524 1.619 RESID 93 (V): HA 5.376 5.376 5.316 0.060 RESID 93 (V): C 176.758 176.758 175.832 0.926 RESID 93 (V): CA 60.860 60.860 61.011 -0.151 RESID 93 (V): CB 34.620 34.620 34.419 0.201 RESID 93 (V): H 8.448 8.448 8.542 -0.094 RESID 94 (I): N 123.123 123.123 122.675 0.448 RESID 94 (I): HA 4.721 4.721 4.880 -0.159 RESID 94 (I): C 174.281 174.281 173.961 0.320 RESID 94 (I): CA 59.235 59.235 59.676 -0.441 RESID 94 (I): CB 41.899 41.899 42.286 -0.387 RESID 94 (I): H 8.906 8.906 9.318 -0.412 RESID 95 (E): N 124.172 124.172 122.092 2.080 RESID 95 (E): HA 5.387 5.387 5.320 0.067 RESID 95 (E): C 175.971 175.971 175.273 0.698 RESID 95 (E): CA 54.679 54.679 55.300 -0.621 RESID 95 (E): CB 32.274 32.274 33.206 -0.932 RESID 95 (E): H 8.562 8.562 8.520 0.042 RESID 96 (T): N 115.945 115.945 117.078 -1.133 RESID 96 (T): HA 4.803 4.803 4.684 0.119 RESID 96 (T): C 173.196 173.196 173.494 -0.298 RESID 96 (T): CA 60.160 60.160 60.383 -0.223 RESID 96 (T): CB 69.962 69.962 70.311 -0.349 RESID 96 (T): H 8.880 8.880 8.912 -0.032 RESID 97 (K): N 125.018 125.018 123.886 1.132 RESID 97 (K): HA 4.717 4.717 4.414 0.303 RESID 97 (K): C 176.865 176.865 176.968 -0.103 RESID 97 (K): CA 56.481 56.481 56.846 -0.365 RESID 97 (K): CB 33.226 33.226 32.710 0.516 RESID 97 (K): H 8.791 8.791 8.514 0.277 RESID 98 (G): N 110.685 110.685 106.861 3.824 RESID 98 (G): C 174.664 174.664 175.287 -0.623 RESID 98 (G): CA 45.314 45.314 44.801 0.513 RESID 98 (G): H 8.563 8.563 7.971 0.592 RESID 99 (G): N 108.582 108.582 108.053 0.529 RESID 99 (G): C 174.357 174.357 174.146 0.211 RESID 99 (G): CA 45.323 45.323 43.990 1.333 RESID 99 (G): H 8.448 8.448 7.945 0.503 RESID 100 (N): N 119.762 119.762 118.839 0.923 RESID 100 (N): HA 4.722 4.722 4.515 0.207 RESID 100 (N): C 174.556 174.556 174.423 0.133 RESID 100 (N): CA 52.964 52.964 53.344 -0.380 RESID 100 (N): CB 38.521 38.521 37.461 1.060 RESID 100 (N): H 8.434 8.434 8.464 -0.030 RESID 101 (H): N 123.978 123.978 126.442 -2.464 RESID 101 (H): HA 4.326 4.326 4.714 -0.388 RESID 101 (H): C 176.443 176.443 175.039 1.404 RESID 101 (H): CA 57.774 57.774 55.149 2.625 RESID 101 (H): CB 32.692 32.692 30.531 2.161 RESID 101 (H): H 7.876 7.876 8.187 -0.311 RESID 102 (K): N 128.495 128.495 128.061 0.434 RESID 102 (K): HA 3.891 3.891 3.812 0.079 RESID 102 (K): C 178.607 178.607 177.496 1.111 RESID 102 (K): CA 60.396 60.396 59.347 1.049 RESID 102 (K): CB 32.652 32.652 31.629 1.023 RESID 102 (K): H 8.653 8.653 8.582 0.071 RESID 103 (T): N 119.551 119.551 113.921 5.630 RESID 103 (T): HA 3.863 3.863 3.842 0.021 RESID 103 (T): C 175.324 175.324 176.166 -0.842 RESID 103 (T): CA 66.068 66.068 66.581 -0.513 RESID 103 (T): CB 67.815 67.815 68.055 -0.239 RESID 103 (T): H 9.160 9.160 7.727 1.433 RESID 104 (L): N 122.074 122.074 121.994 0.080 RESID 104 (L): HA 3.388 3.388 3.743 -0.355 RESID 104 (L): C 178.813 178.813 177.575 1.238 RESID 104 (L): CA 57.818 57.818 57.559 0.259 RESID 104 (L): CB 41.881 41.881 41.616 0.265 RESID 104 (L): H 7.367 7.367 8.159 -0.792 RESID 105 (K): N 117.865 117.865 119.787 -1.922 RESID 105 (K): HA 3.849 3.849 3.800 0.049 RESID 105 (K): C 179.817 179.817 178.740 1.077 RESID 105 (K): CA 60.391 60.391 60.108 0.283 RESID 105 (K): CB 32.261 32.261 32.143 0.118 RESID 105 (K): H 7.849 7.849 7.596 0.253 RESID 106 (E): N 121.870 121.870 119.133 2.737 RESID 106 (E): HA 4.162 4.162 4.053 0.109 RESID 106 (E): C 180.218 180.218 179.396 0.822 RESID 106 (E): CA 59.431 59.431 59.617 -0.186 RESID 106 (E): CB 29.164 29.164 29.545 -0.381 RESID 106 (E): H 7.648 7.648 8.392 -0.744 RESID 107 (W): N 121.657 121.657 119.547 2.110 RESID 107 (W): HA 5.116 5.116 4.918 0.198 RESID 107 (W): C 179.165 179.165 179.023 0.142 RESID 107 (W): CA 58.579 58.579 58.723 -0.144 RESID 107 (W): CB 29.541 29.541 29.018 0.523 RESID 107 (W): H 8.982 8.982 7.755 1.227 RESID 108 (K): N 120.169 120.169 119.691 0.478 RESID 108 (K): HA 3.713 3.713 3.992 -0.279 RESID 108 (K): C 178.751 178.751 179.647 -0.896 RESID 108 (K): CA 60.859 60.859 59.614 1.245 RESID 108 (K): CB 32.750 32.750 32.138 0.612 RESID 108 (K): H 8.818 8.818 8.566 0.252 RESID 109 (A): N 121.907 121.907 121.281 0.626 RESID 109 (A): HA 4.149 4.149 4.179 -0.030 RESID 109 (A): C 178.566 178.566 179.035 -0.469 RESID 109 (A): CA 54.564 54.564 54.531 0.033 RESID 109 (A): CB 18.198 18.198 18.517 -0.319 RESID 109 (A): H 7.837 7.837 8.105 -0.268 RESID 110 (K): N 117.920 117.920 116.270 1.650 RESID 110 (K): HA 3.986 3.986 4.072 -0.086 RESID 110 (K): C 177.690 177.690 176.891 0.799 RESID 110 (K): CA 58.485 58.485 57.709 0.776 RESID 110 (K): CB 33.449 33.449 33.167 0.282 RESID 110 (K): H 7.507 7.507 7.883 -0.376 RESID 111 (W): N 116.600 116.600 118.366 -1.766 RESID 111 (W): C 176.424 176.424 176.005 0.419 RESID 111 (W): CB 30.375 30.375 31.171 -0.796 RESID 111 (W): H 8.664 8.664 8.248 0.416 RESID 112 (G): N 111.111 111.111 107.338 3.773 RESID 112 (G): CA 43.957 43.957 44.467 -0.510 RESID 112 (G): H 7.520 7.520 7.574 -0.054 RESID 113 (P): HA 3.970 3.970 4.156 -0.186 RESID 113 (P): C 178.341 178.341 178.434 -0.093 RESID 113 (P): CA 65.860 65.860 64.757 1.103 RESID 113 (P): CB 32.106 32.106 32.163 -0.057 RESID 114 (E): N 118.156 118.156 119.232 -1.076 RESID 114 (E): HA 3.955 3.955 4.031 -0.076 RESID 114 (E): C 179.645 179.645 178.408 1.237 RESID 114 (E): CA 59.912 59.912 59.593 0.319 RESID 114 (E): CB 28.713 28.713 28.964 -0.251 RESID 114 (E): H 8.440 8.440 8.670 -0.230 RESID 115 (A): N 123.599 123.599 122.792 0.807 RESID 115 (A): HA 3.933 3.933 4.101 -0.168 RESID 115 (A): C 179.579 179.579 179.280 0.299 RESID 115 (A): CA 54.530 54.530 54.617 -0.087 RESID 115 (A): CB 17.863 17.863 18.187 -0.324 RESID 115 (A): H 8.156 8.156 7.497 0.659 RESID 116 (V): N 116.701 116.701 117.327 -0.626 RESID 116 (V): HA 1.925 1.925 2.263 -0.338 RESID 116 (V): C 178.521 178.521 178.069 0.452 RESID 116 (V): CA 64.945 64.945 65.842 -0.897 RESID 116 (V): CB 31.321 31.321 31.404 -0.083 RESID 116 (V): H 7.088 7.088 7.830 -0.742 RESID 117 (E): N 116.601 116.601 118.265 -1.664 RESID 117 (E): HA 4.435 4.435 4.288 0.147 RESID 117 (E): C 179.423 179.423 179.571 -0.148 RESID 117 (E): CA 58.707 58.707 58.878 -0.171 RESID 117 (E): CB 28.664 28.664 28.932 -0.268 RESID 117 (E): H 7.863 7.863 8.325 -0.462 RESID 118 (S): N 116.178 116.178 115.097 1.081 RESID 118 (S): HA 4.539 4.539 4.329 0.210 RESID 118 (S): C 175.218 175.218 175.791 -0.573 RESID 118 (S): CA 60.573 60.573 60.432 0.141 RESID 118 (S): CB 63.655 63.655 63.038 0.617 RESID 118 (S): H 7.570 7.570 7.777 -0.207 RESID 119 (W): N 124.614 124.614 119.592 5.022 RESID 119 (W): HA 5.021 5.021 4.637 0.384 RESID 119 (W): C 176.759 176.759 176.098 0.661 RESID 119 (W): CA 54.810 54.810 55.491 -0.681 RESID 119 (W): CB 28.687 28.687 28.651 0.036 RESID 119 (W): H 7.927 7.927 7.254 0.673 RESID 120 (A): N 122.821 122.821 122.384 0.437 RESID 120 (A): HA 4.761 4.761 4.343 0.418 RESID 120 (A): C 178.400 178.400 177.476 0.924 RESID 120 (A): CA 51.775 51.775 51.897 -0.122 RESID 120 (A): CB 19.824 19.824 19.390 0.434 RESID 120 (A): H 7.304 7.304 7.287 0.017 RESID 121 (T): N 116.811 116.811 114.549 2.262 RESID 121 (T): HA 4.395 4.395 4.561 -0.166 RESID 121 (T): C 173.569 173.569 173.811 -0.242 RESID 121 (T): CA 61.393 61.393 60.928 0.465 RESID 121 (T): CB 71.097 71.097 70.839 0.258 RESID 121 (T): H 8.689 8.689 8.618 0.071 RESID 122 (L): N 125.883 125.883 128.365 -2.482 RESID 122 (L): HA 4.541 4.541 4.668 -0.127 RESID 122 (L): C 176.974 176.974 177.230 -0.256 RESID 122 (L): CA 55.013 55.013 54.828 0.186 RESID 122 (L): CB 42.365 42.365 41.868 0.497 RESID 122 (L): H 8.486 8.486 8.488 -0.002 RESID 123 (L): N 125.350 125.350 125.851 -0.501 RESID 123 (L): HA 4.361 4.361 4.200 0.161 RESID 123 (L): C 177.665 177.665 176.865 0.800 RESID 123 (L): CA 55.096 55.096 54.757 0.339 RESID 123 (L): CB 42.523 42.523 42.666 -0.143 RESID 123 (L): H 8.409 8.409 8.468 -0.059 RESID 124 (G): N 110.271 110.271 106.230 4.041 RESID 124 (G): C 173.812 173.812 172.837 0.975 RESID 124 (G): CA 45.300 45.300 44.768 0.532 RESID 124 (G): H 8.461 8.461 7.988 0.473 N HA C CA CB H RESID 81 (K): 2.744 -0.123 0.430 1.016 -1.901 0.536 RESID 82 (V): -0.285 0.027 -0.607 -0.423 1.156 -0.286 RESID 83 (K): -0.992 -0.090 -0.243 0.854 2.465 -0.721 RESID 84 (Q): -2.823 0.270 0.283 -0.845 1.065 -0.025 RESID 85 (Y): 1.306 -0.277 -0.454 1.042 -0.975 -0.102 RESID 86 (K): 1.802 -0.044 -0.579 -0.359 -1.867 -0.906 RESID 87 (N): 3.939 -0.618 ----- 0.586 -0.254 0.105 RESID 88 (P): ----- -0.165 -0.272 -0.840 -0.074 ----- RESID 89 (H): 1.679 -0.144 0.153 -0.920 -0.229 0.131 RESID 90 (T): -0.652 -0.020 0.059 -1.065 -0.388 -1.103 RESID 91 (G): 1.582 ----- -0.886 0.693 ----- -0.104 RESID 92 (E): -0.189 -0.201 -0.911 -0.009 1.371 -0.036 RESID 93 (V): 1.619 0.060 0.926 -0.151 0.201 -0.094 RESID 94 (I): 0.448 -0.159 0.320 -0.441 -0.387 -0.412 RESID 95 (E): 2.080 0.067 0.698 -0.621 -0.932 0.042 RESID 96 (T): -1.133 0.119 -0.298 -0.223 -0.349 -0.032 RESID 97 (K): 1.132 0.303 -0.103 -0.365 0.516 0.277 RESID 98 (G): 3.824 ----- -0.623 0.513 ----- 0.592 RESID 99 (G): 0.529 ----- 0.211 1.333 ----- 0.503 RESID 100 (N): 0.923 0.207 0.133 -0.380 1.060 -0.030 RESID 101 (H): -2.464 -0.388 1.404 2.625 2.161 -0.311 RESID 102 (K): 0.434 0.079 1.111 1.049 1.023 0.071 RESID 103 (T): 5.630 0.021 -0.842 -0.513 -0.239 1.433 RESID 104 (L): 0.080 -0.355 1.238 0.259 0.265 -0.792 RESID 105 (K): -1.922 0.049 1.077 0.283 0.118 0.253 RESID 106 (E): 2.737 0.109 0.822 -0.186 -0.381 -0.744 RESID 107 (W): 2.110 0.198 0.142 -0.144 0.523 1.227 RESID 108 (K): 0.478 -0.279 -0.896 1.245 0.612 0.252 RESID 109 (A): 0.626 -0.030 -0.469 0.033 -0.319 -0.268 RESID 110 (K): 1.650 -0.086 0.799 0.776 0.282 -0.376 RESID 111 (W): -1.766 ----- 0.419 ----- -0.796 0.416 RESID 112 (G): 3.773 ----- ----- -0.510 ----- -0.054 RESID 113 (P): ----- -0.186 -0.093 1.103 -0.057 ----- RESID 114 (E): -1.076 -0.076 1.237 0.319 -0.251 -0.230 RESID 115 (A): 0.807 -0.168 0.299 -0.087 -0.324 0.659 RESID 116 (V): -0.626 -0.338 0.452 -0.897 -0.083 -0.742 RESID 117 (E): -1.664 0.147 -0.148 -0.171 -0.268 -0.462 RESID 118 (S): 1.081 0.210 -0.573 0.141 0.617 -0.207 RESID 119 (W): 5.022 0.384 0.661 -0.681 0.036 0.673 RESID 120 (A): 0.437 0.418 0.924 -0.122 0.434 0.017 RESID 121 (T): 2.262 -0.166 -0.242 0.465 0.258 0.071 RESID 122 (L): -2.482 -0.127 -0.256 0.186 0.497 -0.002 RESID 123 (L): -0.501 0.161 0.800 0.339 -0.143 -0.059 RESID 124 (G): 4.041 ----- 0.975 0.532 ----- 0.473 DATA CS_STAT_INFO N RMS: 2.171 ppm Count: 43 Average Difference: -0.861 +/- 2.017 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 49 Average Difference: -0.026 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.673 ppm Count: 43 Average Difference: -0.175 +/- 0.657 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 44 Average Difference: -0.121 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 40 Average Difference: -0.169 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 43 Average Difference: 0.008 +/- 0.516 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.882 1.317 RESID 80 (R): HA 4.352 4.352 4.336 0.016 RESID 80 (R): C 176.133 176.133 176.065 0.068 RESID 80 (R): CA 56.024 56.024 55.873 0.151 RESID 80 (R): CB 31.318 31.318 30.726 0.592 RESID 80 (R): H 8.474 8.474 8.353 0.121 RESID 81 (K): N 123.340 123.340 119.950 3.390 RESID 81 (K): HA 4.375 4.375 4.141 0.234 RESID 81 (K): C 175.934 175.934 176.643 -0.709 RESID 81 (K): CA 56.097 56.097 55.979 0.118 RESID 81 (K): CB 33.467 33.467 32.898 0.569 RESID 81 (K): H 8.434 8.434 7.663 0.771 RESID 82 (V): N 122.504 122.504 122.473 0.031 RESID 82 (V): HA 4.181 4.181 4.204 -0.023 RESID 82 (V): C 175.028 175.028 175.875 -0.847 RESID 82 (V): CA 62.287 62.287 62.697 -0.409 RESID 82 (V): CB 33.225 33.225 31.924 1.301 RESID 82 (V): H 8.295 8.295 8.465 -0.170 RESID 83 (K): N 126.205 126.205 126.661 -0.456 RESID 83 (K): HA 4.720 4.720 4.801 -0.081 RESID 83 (K): C 174.804 174.804 175.117 -0.313 RESID 83 (K): CA 55.623 55.623 54.770 0.853 RESID 83 (K): CB 35.848 35.848 33.801 2.047 RESID 83 (K): H 8.409 8.409 9.142 -0.733 RESID 84 (Q): N 122.833 122.833 125.558 -2.725 RESID 84 (Q): HA 5.347 5.347 5.054 0.293 RESID 84 (Q): C 174.848 174.848 174.565 0.283 RESID 84 (Q): CA 54.179 54.179 55.046 -0.867 RESID 84 (Q): CB 32.453 32.453 31.352 1.101 RESID 84 (Q): H 8.691 8.691 8.736 -0.045 RESID 85 (Y): N 124.308 124.308 123.142 1.166 RESID 85 (Y): HA 4.981 4.981 5.246 -0.265 RESID 85 (Y): C 174.405 174.405 174.836 -0.431 RESID 85 (Y): CA 57.565 57.565 56.561 1.004 RESID 85 (Y): CB 42.310 42.310 43.277 -0.967 RESID 85 (Y): H 9.414 9.414 9.507 -0.093 RESID 86 (K): N 123.322 123.322 121.226 2.096 RESID 86 (K): HA 5.130 5.130 5.227 -0.097 RESID 86 (K): C 174.008 174.008 174.461 -0.453 RESID 86 (K): CA 54.191 54.191 54.484 -0.293 RESID 86 (K): CB 34.184 34.184 36.279 -2.095 RESID 86 (K): H 7.767 7.767 8.675 -0.908 RESID 87 (N): N 127.360 127.360 122.789 4.571 RESID 87 (N): HA 3.187 3.187 3.855 -0.668 RESID 87 (N): CA 49.491 49.491 49.093 0.399 RESID 87 (N): CB 38.196 38.196 38.400 -0.204 RESID 87 (N): H 8.652 8.652 8.604 0.048 RESID 88 (P): HA 3.837 3.837 3.820 0.017 RESID 88 (P): C 176.904 176.904 177.066 -0.162 RESID 88 (P): CA 63.354 63.354 64.686 -1.333 RESID 88 (P): CB 31.139 31.139 31.268 -0.129 RESID 89 (H): N 118.285 118.285 113.998 4.287 RESID 89 (H): HA 4.218 4.218 4.298 -0.080 RESID 89 (H): C 176.783 176.783 176.374 0.409 RESID 89 (H): CA 56.813 56.813 57.763 -0.950 RESID 89 (H): CB 29.306 29.306 29.462 -0.156 RESID 89 (H): H 7.533 7.533 7.499 0.034 RESID 90 (T): N 105.838 105.838 106.792 -0.954 RESID 90 (T): HA 4.449 4.449 4.465 -0.016 RESID 90 (T): C 176.027 176.027 175.844 0.183 RESID 90 (T): CA 60.832 60.832 61.802 -0.970 RESID 90 (T): CB 70.865 70.865 70.803 0.062 RESID 90 (T): H 6.580 6.580 7.677 -1.097 RESID 91 (G): N 112.580 112.580 110.408 2.172 RESID 91 (G): C 173.576 173.576 174.587 -1.011 RESID 91 (G): CA 45.465 45.465 44.841 0.624 RESID 91 (G): H 8.118 8.118 8.181 -0.063 RESID 92 (E): N 121.238 121.238 121.394 -0.156 RESID 92 (E): HA 4.164 4.164 4.363 -0.199 RESID 92 (E): C 174.703 174.703 175.594 -0.891 RESID 92 (E): CA 57.366 57.366 57.357 0.009 RESID 92 (E): CB 32.374 32.374 31.011 1.363 RESID 92 (E): H 7.558 7.558 7.591 -0.033 RESID 93 (V): N 123.143 123.143 121.494 1.649 RESID 93 (V): HA 5.376 5.376 5.300 0.076 RESID 93 (V): C 176.758 176.758 175.818 0.940 RESID 93 (V): CA 60.860 60.860 61.020 -0.160 RESID 93 (V): CB 34.620 34.620 34.364 0.256 RESID 93 (V): H 8.448 8.448 8.532 -0.084 RESID 94 (I): N 123.123 123.123 122.711 0.412 RESID 94 (I): HA 4.721 4.721 4.866 -0.145 RESID 94 (I): C 174.281 174.281 173.939 0.342 RESID 94 (I): CA 59.235 59.235 59.687 -0.452 RESID 94 (I): CB 41.899 41.899 42.291 -0.392 RESID 94 (I): H 8.906 8.906 9.328 -0.422 RESID 95 (E): N 124.172 124.172 122.147 2.025 RESID 95 (E): HA 5.387 5.387 5.312 0.075 RESID 95 (E): C 175.971 175.971 175.265 0.706 RESID 95 (E): CA 54.679 54.679 55.328 -0.649 RESID 95 (E): CB 32.274 32.274 33.152 -0.878 RESID 95 (E): H 8.562 8.562 8.509 0.053 RESID 96 (T): N 115.945 115.945 117.248 -1.303 RESID 96 (T): HA 4.803 4.803 4.693 0.110 RESID 96 (T): C 173.196 173.196 173.594 -0.398 RESID 96 (T): CA 60.160 60.160 60.383 -0.223 RESID 96 (T): CB 69.962 69.962 70.345 -0.383 RESID 96 (T): H 8.880 8.880 8.891 -0.011 RESID 97 (K): N 125.018 125.018 124.038 0.980 RESID 97 (K): HA 4.717 4.717 4.370 0.347 RESID 97 (K): C 176.865 176.865 176.828 0.037 RESID 97 (K): CA 56.481 56.481 57.229 -0.748 RESID 97 (K): CB 33.226 33.226 32.758 0.468 RESID 97 (K): H 8.791 8.791 8.544 0.247 RESID 98 (G): N 110.685 110.685 106.466 4.219 RESID 98 (G): C 174.664 174.664 175.264 -0.600 RESID 98 (G): CA 45.314 45.314 44.752 0.562 RESID 98 (G): H 8.563 8.563 7.992 0.571 RESID 99 (G): N 108.582 108.582 108.052 0.530 RESID 99 (G): C 174.357 174.357 174.146 0.211 RESID 99 (G): CA 45.323 45.323 44.005 1.318 RESID 99 (G): H 8.448 8.448 7.957 0.491 RESID 100 (N): N 119.762 119.762 118.865 0.897 RESID 100 (N): HA 4.722 4.722 4.516 0.206 RESID 100 (N): C 174.556 174.556 174.422 0.134 RESID 100 (N): CA 52.964 52.964 53.321 -0.357 RESID 100 (N): CB 38.521 38.521 37.443 1.078 RESID 100 (N): H 8.434 8.434 8.464 -0.030 RESID 101 (H): N 123.978 123.978 126.463 -2.485 RESID 101 (H): HA 4.326 4.326 4.708 -0.382 RESID 101 (H): C 176.443 176.443 175.060 1.383 RESID 101 (H): CA 57.774 57.774 55.176 2.598 RESID 101 (H): CB 32.692 32.692 30.522 2.170 RESID 101 (H): H 7.876 7.876 8.197 -0.321 RESID 102 (K): N 128.495 128.495 128.299 0.196 RESID 102 (K): HA 3.891 3.891 3.818 0.073 RESID 102 (K): C 178.607 178.607 177.552 1.055 RESID 102 (K): CA 60.396 60.396 59.273 1.123 RESID 102 (K): CB 32.652 32.652 31.632 1.020 RESID 102 (K): H 8.653 8.653 8.592 0.061 RESID 103 (T): N 119.551 119.551 114.276 5.275 RESID 103 (T): HA 3.863 3.863 3.779 0.084 RESID 103 (T): C 175.324 175.324 176.094 -0.770 RESID 103 (T): CA 66.068 66.068 65.903 0.164 RESID 103 (T): CB 67.815 67.815 68.251 -0.436 RESID 103 (T): H 9.160 9.160 7.746 1.414 RESID 104 (L): N 122.074 122.074 122.112 -0.038 RESID 104 (L): HA 3.388 3.388 3.764 -0.376 RESID 104 (L): C 178.813 178.813 177.532 1.281 RESID 104 (L): CA 57.818 57.818 57.506 0.312 RESID 104 (L): CB 41.881 41.881 41.633 0.248 RESID 104 (L): H 7.367 7.367 8.169 -0.802 RESID 105 (K): N 117.865 117.865 119.813 -1.948 RESID 105 (K): HA 3.849 3.849 3.796 0.053 RESID 105 (K): C 179.817 179.817 178.735 1.082 RESID 105 (K): CA 60.391 60.391 60.104 0.287 RESID 105 (K): CB 32.261 32.261 32.137 0.124 RESID 105 (K): H 7.849 7.849 7.593 0.256 RESID 106 (E): N 121.870 121.870 119.062 2.808 RESID 106 (E): HA 4.162 4.162 4.048 0.114 RESID 106 (E): C 180.218 180.218 179.388 0.830 RESID 106 (E): CA 59.431 59.431 59.596 -0.165 RESID 106 (E): CB 29.164 29.164 29.537 -0.373 RESID 106 (E): H 7.648 7.648 8.396 -0.748 RESID 107 (W): N 121.657 121.657 119.561 2.096 RESID 107 (W): HA 5.116 5.116 4.902 0.214 RESID 107 (W): C 179.165 179.165 179.033 0.132 RESID 107 (W): CA 58.579 58.579 58.711 -0.132 RESID 107 (W): CB 29.541 29.541 29.042 0.499 RESID 107 (W): H 8.982 8.982 7.747 1.235 RESID 108 (K): N 120.169 120.169 119.727 0.442 RESID 108 (K): HA 3.713 3.713 3.997 -0.284 RESID 108 (K): C 178.751 178.751 179.650 -0.899 RESID 108 (K): CA 60.859 60.859 59.616 1.243 RESID 108 (K): CB 32.750 32.750 32.144 0.606 RESID 108 (K): H 8.818 8.818 8.589 0.229 RESID 109 (A): N 121.907 121.907 121.321 0.586 RESID 109 (A): HA 4.149 4.149 4.173 -0.024 RESID 109 (A): C 178.566 178.566 179.019 -0.453 RESID 109 (A): CA 54.564 54.564 54.523 0.041 RESID 109 (A): CB 18.198 18.198 18.508 -0.310 RESID 109 (A): H 7.837 7.837 8.099 -0.262 RESID 110 (K): N 117.920 117.920 116.267 1.653 RESID 110 (K): HA 3.986 3.986 4.053 -0.067 RESID 110 (K): C 177.690 177.690 176.863 0.827 RESID 110 (K): CA 58.485 58.485 57.706 0.778 RESID 110 (K): CB 33.449 33.449 33.128 0.321 RESID 110 (K): H 7.507 7.507 7.868 -0.361 RESID 111 (W): N 116.600 116.600 118.277 -1.677 RESID 111 (W): C 176.424 176.424 176.002 0.422 RESID 111 (W): CB 30.375 30.375 31.165 -0.790 RESID 111 (W): H 8.664 8.664 8.226 0.438 RESID 112 (G): N 111.111 111.111 107.269 3.842 RESID 112 (G): CA 43.957 43.957 44.469 -0.513 RESID 112 (G): H 7.520 7.520 7.558 -0.038 RESID 113 (P): HA 3.970 3.970 4.164 -0.194 RESID 113 (P): C 178.341 178.341 178.419 -0.078 RESID 113 (P): CA 65.860 65.860 64.731 1.129 RESID 113 (P): CB 32.106 32.106 32.165 -0.059 RESID 114 (E): N 118.156 118.156 119.256 -1.100 RESID 114 (E): HA 3.955 3.955 4.037 -0.082 RESID 114 (E): C 179.645 179.645 178.397 1.248 RESID 114 (E): CA 59.912 59.912 59.608 0.304 RESID 114 (E): CB 28.713 28.713 28.951 -0.238 RESID 114 (E): H 8.440 8.440 8.669 -0.229 RESID 115 (A): N 123.599 123.599 122.807 0.792 RESID 115 (A): HA 3.933 3.933 4.080 -0.147 RESID 115 (A): C 179.579 179.579 179.268 0.311 RESID 115 (A): CA 54.530 54.530 54.608 -0.078 RESID 115 (A): CB 17.863 17.863 18.158 -0.295 RESID 115 (A): H 8.156 8.156 7.477 0.679 RESID 116 (V): N 116.701 116.701 117.347 -0.646 RESID 116 (V): HA 1.925 1.925 2.364 -0.439 RESID 116 (V): C 178.521 178.521 178.107 0.414 RESID 116 (V): CA 64.945 64.945 65.920 -0.975 RESID 116 (V): CB 31.321 31.321 31.428 -0.107 RESID 116 (V): H 7.088 7.088 7.816 -0.728 RESID 117 (E): N 116.601 116.601 118.446 -1.845 RESID 117 (E): HA 4.435 4.435 4.275 0.160 RESID 117 (E): C 179.423 179.423 179.590 -0.167 RESID 117 (E): CA 58.707 58.707 59.236 -0.529 RESID 117 (E): CB 28.664 28.664 29.066 -0.402 RESID 117 (E): H 7.863 7.863 8.292 -0.429 RESID 118 (S): N 116.178 116.178 114.992 1.186 RESID 118 (S): HA 4.539 4.539 4.330 0.209 RESID 118 (S): C 175.218 175.218 175.874 -0.656 RESID 118 (S): CA 60.573 60.573 60.460 0.113 RESID 118 (S): CB 63.655 63.655 63.033 0.622 RESID 118 (S): H 7.570 7.570 7.841 -0.271 RESID 119 (W): N 124.614 124.614 119.568 5.046 RESID 119 (W): HA 5.021 5.021 4.649 0.372 RESID 119 (W): C 176.759 176.759 176.122 0.637 RESID 119 (W): CA 54.810 54.810 55.521 -0.711 RESID 119 (W): CB 28.687 28.687 28.688 -0.001 RESID 119 (W): H 7.927 7.927 7.243 0.684 RESID 120 (A): N 122.821 122.821 122.360 0.461 RESID 120 (A): HA 4.761 4.761 4.415 0.346 RESID 120 (A): C 178.400 178.400 177.693 0.707 RESID 120 (A): CA 51.775 51.775 51.883 -0.108 RESID 120 (A): CB 19.824 19.824 19.511 0.313 RESID 120 (A): H 7.304 7.304 7.351 -0.047 RESID 121 (T): N 116.811 116.811 115.016 1.795 RESID 121 (T): HA 4.395 4.395 4.547 -0.152 RESID 121 (T): C 173.569 173.569 173.651 -0.082 RESID 121 (T): CA 61.393 61.393 61.129 0.265 RESID 121 (T): CB 71.097 71.097 70.147 0.951 RESID 121 (T): H 8.689 8.689 8.640 0.049 RESID 122 (L): N 125.883 125.883 128.010 -2.127 RESID 122 (L): HA 4.541 4.541 4.581 -0.040 RESID 122 (L): C 176.974 176.974 178.213 -1.239 RESID 122 (L): CA 55.013 55.013 54.986 0.027 RESID 122 (L): CB 42.365 42.365 42.308 0.057 RESID 122 (L): H 8.486 8.486 8.827 -0.341 RESID 123 (L): N 125.350 125.350 125.889 -0.539 RESID 123 (L): HA 4.361 4.361 4.321 0.040 RESID 123 (L): C 177.665 177.665 175.897 1.768 RESID 123 (L): CA 55.096 55.096 54.495 0.601 RESID 123 (L): CB 42.523 42.523 39.270 3.252 RESID 123 (L): H 8.409 8.409 8.679 -0.270 RESID 124 (G): N 110.271 110.271 106.365 3.906 RESID 124 (G): C 173.812 173.812 171.977 1.835 RESID 124 (G): CA 45.300 45.300 45.291 0.009 RESID 124 (G): H 8.461 8.461 7.680 0.781 N HA C CA CB H RESID 81 (K): 3.390 0.234 -0.709 0.118 0.569 0.771 RESID 82 (V): 0.031 -0.023 -0.847 -0.409 1.301 -0.170 RESID 83 (K): -0.456 -0.081 -0.313 0.853 2.047 -0.733 RESID 84 (Q): -2.725 0.293 0.283 -0.867 1.101 -0.045 RESID 85 (Y): 1.166 -0.265 -0.431 1.004 -0.967 -0.093 RESID 86 (K): 2.096 -0.097 -0.453 -0.293 -2.095 -0.908 RESID 87 (N): 4.571 -0.668 ----- 0.399 -0.204 0.048 RESID 88 (P): ----- 0.017 -0.162 -1.333 -0.129 ----- RESID 89 (H): 4.287 -0.080 0.409 -0.950 -0.156 0.034 RESID 90 (T): -0.954 -0.016 0.183 -0.970 0.062 -1.097 RESID 91 (G): 2.172 ----- -1.011 0.624 ----- -0.063 RESID 92 (E): -0.156 -0.199 -0.891 0.009 1.363 -0.033 RESID 93 (V): 1.649 0.076 0.940 -0.160 0.256 -0.084 RESID 94 (I): 0.412 -0.145 0.342 -0.452 -0.392 -0.422 RESID 95 (E): 2.025 0.075 0.706 -0.649 -0.878 0.053 RESID 96 (T): -1.303 0.110 -0.398 -0.223 -0.383 -0.011 RESID 97 (K): 0.980 0.347 0.037 -0.748 0.468 0.247 RESID 98 (G): 4.219 ----- -0.600 0.562 ----- 0.571 RESID 99 (G): 0.530 ----- 0.211 1.318 ----- 0.491 RESID 100 (N): 0.897 0.206 0.134 -0.357 1.078 -0.030 RESID 101 (H): -2.485 -0.382 1.383 2.598 2.170 -0.321 RESID 102 (K): 0.196 0.073 1.055 1.123 1.020 0.061 RESID 103 (T): 5.275 0.084 -0.770 0.164 -0.436 1.414 RESID 104 (L): -0.038 -0.376 1.281 0.312 0.248 -0.802 RESID 105 (K): -1.948 0.053 1.082 0.287 0.124 0.256 RESID 106 (E): 2.808 0.114 0.830 -0.165 -0.373 -0.748 RESID 107 (W): 2.096 0.214 0.132 -0.132 0.499 1.235 RESID 108 (K): 0.442 -0.284 -0.899 1.243 0.606 0.229 RESID 109 (A): 0.586 -0.024 -0.453 0.041 -0.310 -0.262 RESID 110 (K): 1.653 -0.067 0.827 0.778 0.321 -0.361 RESID 111 (W): -1.677 ----- 0.422 ----- -0.790 0.438 RESID 112 (G): 3.842 ----- ----- -0.513 ----- -0.038 RESID 113 (P): ----- -0.194 -0.078 1.129 -0.059 ----- RESID 114 (E): -1.100 -0.082 1.248 0.304 -0.238 -0.229 RESID 115 (A): 0.792 -0.147 0.311 -0.078 -0.295 0.679 RESID 116 (V): -0.646 -0.439 0.414 -0.975 -0.107 -0.728 RESID 117 (E): -1.845 0.160 -0.167 -0.529 -0.402 -0.429 RESID 118 (S): 1.186 0.209 -0.656 0.113 0.622 -0.271 RESID 119 (W): 5.046 0.372 0.637 -0.711 -0.001 0.684 RESID 120 (A): 0.461 0.346 0.707 -0.108 0.313 -0.047 RESID 121 (T): 1.795 -0.152 -0.082 0.265 0.951 0.049 RESID 122 (L): -2.127 -0.040 -1.239 0.027 0.057 -0.341 RESID 123 (L): -0.539 0.040 1.768 0.601 3.252 -0.270 RESID 124 (G): 3.906 ----- 1.835 0.009 ----- 0.781 DATA CS_STAT_INFO N RMS: 2.298 ppm Count: 43 Average Difference: -0.973 +/- 2.107 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 49 Average Difference: -0.043 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 43 Average Difference: -0.165 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 0.748 ppm Count: 44 Average Difference: -0.077 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 40 Average Difference: -0.270 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 43 Average Difference: 0.009 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.222 1.977 RESID 80 (R): HA 4.352 4.352 3.984 0.368 RESID 80 (R): C 176.133 176.133 175.162 0.971 RESID 80 (R): CA 56.024 56.024 57.154 -1.130 RESID 80 (R): CB 31.318 31.318 28.443 2.875 RESID 80 (R): H 8.474 8.474 8.713 -0.239 RESID 81 (K): N 123.340 123.340 117.504 5.836 RESID 81 (K): HA 4.375 4.375 4.588 -0.213 RESID 81 (K): C 175.934 175.934 174.642 1.292 RESID 81 (K): CA 56.097 56.097 55.124 0.973 RESID 81 (K): CB 33.467 33.467 35.963 -2.496 RESID 81 (K): H 8.434 8.434 7.917 0.517 RESID 82 (V): N 122.504 122.504 122.091 0.413 RESID 82 (V): HA 4.181 4.181 4.398 -0.217 RESID 82 (V): C 175.028 175.028 175.151 -0.123 RESID 82 (V): CA 62.287 62.287 61.305 0.982 RESID 82 (V): CB 33.225 33.225 33.125 0.100 RESID 82 (V): H 8.295 8.295 8.449 -0.154 RESID 83 (K): N 126.205 126.205 126.361 -0.156 RESID 83 (K): HA 4.720 4.720 4.831 -0.111 RESID 83 (K): C 174.804 174.804 175.118 -0.314 RESID 83 (K): CA 55.623 55.623 54.772 0.851 RESID 83 (K): CB 35.848 35.848 33.772 2.076 RESID 83 (K): H 8.409 8.409 9.187 -0.778 RESID 84 (Q): N 122.833 122.833 125.572 -2.739 RESID 84 (Q): HA 5.347 5.347 5.061 0.286 RESID 84 (Q): C 174.848 174.848 174.579 0.269 RESID 84 (Q): CA 54.179 54.179 55.049 -0.870 RESID 84 (Q): CB 32.453 32.453 31.366 1.087 RESID 84 (Q): H 8.691 8.691 8.713 -0.022 RESID 85 (Y): N 124.308 124.308 122.937 1.371 RESID 85 (Y): HA 4.981 4.981 5.279 -0.298 RESID 85 (Y): C 174.405 174.405 174.894 -0.489 RESID 85 (Y): CA 57.565 57.565 56.502 1.063 RESID 85 (Y): CB 42.310 42.310 43.244 -0.934 RESID 85 (Y): H 9.414 9.414 9.505 -0.091 RESID 86 (K): N 123.322 123.322 121.176 2.146 RESID 86 (K): HA 5.130 5.130 5.213 -0.083 RESID 86 (K): C 174.008 174.008 174.456 -0.448 RESID 86 (K): CA 54.191 54.191 54.448 -0.257 RESID 86 (K): CB 34.184 34.184 36.282 -2.098 RESID 86 (K): H 7.767 7.767 8.655 -0.888 RESID 87 (N): N 127.360 127.360 122.788 4.572 RESID 87 (N): HA 3.187 3.187 3.812 -0.625 RESID 87 (N): CA 49.491 49.491 49.019 0.472 RESID 87 (N): CB 38.196 38.196 38.358 -0.162 RESID 87 (N): H 8.652 8.652 8.613 0.039 RESID 88 (P): HA 3.837 3.837 3.815 0.022 RESID 88 (P): C 176.904 176.904 177.125 -0.221 RESID 88 (P): CA 63.354 63.354 64.596 -1.242 RESID 88 (P): CB 31.139 31.139 31.201 -0.062 RESID 89 (H): N 118.285 118.285 113.518 4.767 RESID 89 (H): HA 4.218 4.218 4.380 -0.162 RESID 89 (H): C 176.783 176.783 176.305 0.478 RESID 89 (H): CA 56.813 56.813 57.460 -0.647 RESID 89 (H): CB 29.306 29.306 29.924 -0.618 RESID 89 (H): H 7.533 7.533 7.458 0.075 RESID 90 (T): N 105.838 105.838 107.622 -1.784 RESID 90 (T): HA 4.449 4.449 4.366 0.083 RESID 90 (T): C 176.027 176.027 176.023 0.004 RESID 90 (T): CA 60.832 60.832 62.140 -1.308 RESID 90 (T): CB 70.865 70.865 71.736 -0.871 RESID 90 (T): H 6.580 6.580 7.589 -1.009 RESID 91 (G): N 112.580 112.580 111.475 1.105 RESID 91 (G): C 173.576 173.576 174.367 -0.791 RESID 91 (G): CA 45.465 45.465 44.850 0.615 RESID 91 (G): H 8.118 8.118 8.230 -0.112 RESID 92 (E): N 121.238 121.238 121.303 -0.065 RESID 92 (E): HA 4.164 4.164 4.390 -0.226 RESID 92 (E): C 174.703 174.703 175.567 -0.864 RESID 92 (E): CA 57.366 57.366 57.155 0.211 RESID 92 (E): CB 32.374 32.374 31.087 1.287 RESID 92 (E): H 7.558 7.558 7.564 -0.006 RESID 93 (V): N 123.143 123.143 121.266 1.877 RESID 93 (V): HA 5.376 5.376 5.293 0.083 RESID 93 (V): C 176.758 176.758 175.810 0.948 RESID 93 (V): CA 60.860 60.860 61.050 -0.190 RESID 93 (V): CB 34.620 34.620 34.380 0.240 RESID 93 (V): H 8.448 8.448 8.535 -0.087 RESID 94 (I): N 123.123 123.123 122.642 0.481 RESID 94 (I): HA 4.721 4.721 4.880 -0.159 RESID 94 (I): C 174.281 174.281 173.956 0.325 RESID 94 (I): CA 59.235 59.235 59.714 -0.479 RESID 94 (I): CB 41.899 41.899 42.313 -0.414 RESID 94 (I): H 8.906 8.906 9.312 -0.406 RESID 95 (E): N 124.172 124.172 121.128 3.044 RESID 95 (E): HA 5.387 5.387 5.399 -0.012 RESID 95 (E): C 175.971 175.971 175.085 0.886 RESID 95 (E): CA 54.679 54.679 55.178 -0.499 RESID 95 (E): CB 32.274 32.274 33.149 -0.875 RESID 95 (E): H 8.562 8.562 8.437 0.125 RESID 96 (T): N 115.945 115.945 115.687 0.258 RESID 96 (T): HA 4.803 4.803 4.631 0.172 RESID 96 (T): C 173.196 173.196 173.775 -0.579 RESID 96 (T): CA 60.160 60.160 60.323 -0.163 RESID 96 (T): CB 69.962 69.962 70.809 -0.847 RESID 96 (T): H 8.880 8.880 8.760 0.120 RESID 97 (K): N 125.018 125.018 123.890 1.128 RESID 97 (K): HA 4.717 4.717 4.619 0.098 RESID 97 (K): C 176.865 176.865 177.105 -0.240 RESID 97 (K): CA 56.481 56.481 56.931 -0.451 RESID 97 (K): CB 33.226 33.226 32.761 0.465 RESID 97 (K): H 8.791 8.791 8.504 0.287 RESID 98 (G): N 110.685 110.685 106.870 3.815 RESID 98 (G): C 174.664 174.664 175.293 -0.629 RESID 98 (G): CA 45.314 45.314 44.774 0.540 RESID 98 (G): H 8.563 8.563 7.990 0.573 RESID 99 (G): N 108.582 108.582 108.028 0.554 RESID 99 (G): C 174.357 174.357 174.183 0.174 RESID 99 (G): CA 45.323 45.323 44.008 1.315 RESID 99 (G): H 8.448 8.448 7.964 0.484 RESID 100 (N): N 119.762 119.762 118.818 0.944 RESID 100 (N): HA 4.722 4.722 4.505 0.217 RESID 100 (N): C 174.556 174.556 174.439 0.117 RESID 100 (N): CA 52.964 52.964 53.372 -0.408 RESID 100 (N): CB 38.521 38.521 37.454 1.067 RESID 100 (N): H 8.434 8.434 8.466 -0.032 RESID 101 (H): N 123.978 123.978 126.864 -2.886 RESID 101 (H): HA 4.326 4.326 4.628 -0.302 RESID 101 (H): C 176.443 176.443 175.537 0.906 RESID 101 (H): CA 57.774 57.774 55.128 2.646 RESID 101 (H): CB 32.692 32.692 30.541 2.151 RESID 101 (H): H 7.876 7.876 8.067 -0.191 RESID 102 (K): N 128.495 128.495 127.696 0.799 RESID 102 (K): HA 3.891 3.891 3.818 0.073 RESID 102 (K): C 178.607 178.607 177.595 1.012 RESID 102 (K): CA 60.396 60.396 59.977 0.419 RESID 102 (K): CB 32.652 32.652 31.881 0.771 RESID 102 (K): H 8.653 8.653 8.503 0.150 RESID 103 (T): N 119.551 119.551 114.186 5.365 RESID 103 (T): HA 3.863 3.863 3.876 -0.013 RESID 103 (T): C 175.324 175.324 176.203 -0.879 RESID 103 (T): CA 66.068 66.068 66.144 -0.076 RESID 103 (T): CB 67.815 67.815 68.121 -0.306 RESID 103 (T): H 9.160 9.160 7.722 1.438 RESID 104 (L): N 122.074 122.074 121.928 0.146 RESID 104 (L): HA 3.388 3.388 3.696 -0.308 RESID 104 (L): C 178.813 178.813 177.584 1.229 RESID 104 (L): CA 57.818 57.818 57.531 0.287 RESID 104 (L): CB 41.881 41.881 41.628 0.253 RESID 104 (L): H 7.367 7.367 8.015 -0.648 RESID 105 (K): N 117.865 117.865 119.791 -1.926 RESID 105 (K): HA 3.849 3.849 3.790 0.059 RESID 105 (K): C 179.817 179.817 178.712 1.105 RESID 105 (K): CA 60.391 60.391 60.125 0.266 RESID 105 (K): CB 32.261 32.261 32.130 0.131 RESID 105 (K): H 7.849 7.849 7.788 0.061 RESID 106 (E): N 121.870 121.870 119.054 2.816 RESID 106 (E): HA 4.162 4.162 4.045 0.117 RESID 106 (E): C 180.218 180.218 179.393 0.825 RESID 106 (E): CA 59.431 59.431 59.581 -0.150 RESID 106 (E): CB 29.164 29.164 29.534 -0.370 RESID 106 (E): H 7.648 7.648 8.208 -0.560 RESID 107 (W): N 121.657 121.657 119.548 2.109 RESID 107 (W): HA 5.116 5.116 4.885 0.231 RESID 107 (W): C 179.165 179.165 179.027 0.138 RESID 107 (W): CA 58.579 58.579 58.748 -0.169 RESID 107 (W): CB 29.541 29.541 29.004 0.537 RESID 107 (W): H 8.982 8.982 7.769 1.213 RESID 108 (K): N 120.169 120.169 119.728 0.441 RESID 108 (K): HA 3.713 3.713 4.001 -0.288 RESID 108 (K): C 178.751 178.751 179.650 -0.899 RESID 108 (K): CA 60.859 60.859 59.606 1.253 RESID 108 (K): CB 32.750 32.750 32.145 0.605 RESID 108 (K): H 8.818 8.818 8.591 0.227 RESID 109 (A): N 121.907 121.907 121.276 0.631 RESID 109 (A): HA 4.149 4.149 4.171 -0.022 RESID 109 (A): C 178.566 178.566 179.031 -0.465 RESID 109 (A): CA 54.564 54.564 54.523 0.041 RESID 109 (A): CB 18.198 18.198 18.498 -0.300 RESID 109 (A): H 7.837 7.837 8.088 -0.251 RESID 110 (K): N 117.920 117.920 116.310 1.610 RESID 110 (K): HA 3.986 3.986 4.057 -0.071 RESID 110 (K): C 177.690 177.690 176.923 0.767 RESID 110 (K): CA 58.485 58.485 57.730 0.755 RESID 110 (K): CB 33.449 33.449 33.126 0.323 RESID 110 (K): H 7.507 7.507 7.841 -0.334 RESID 111 (W): N 116.600 116.600 118.276 -1.676 RESID 111 (W): C 176.424 176.424 176.014 0.410 RESID 111 (W): CB 30.375 30.375 31.084 -0.709 RESID 111 (W): H 8.664 8.664 8.233 0.431 RESID 112 (G): N 111.111 111.111 107.300 3.811 RESID 112 (G): CA 43.957 43.957 44.463 -0.506 RESID 112 (G): H 7.520 7.520 7.568 -0.048 RESID 113 (P): HA 3.970 3.970 4.167 -0.197 RESID 113 (P): C 178.341 178.341 178.418 -0.077 RESID 113 (P): CA 65.860 65.860 64.738 1.122 RESID 113 (P): CB 32.106 32.106 32.163 -0.057 RESID 114 (E): N 118.156 118.156 119.242 -1.086 RESID 114 (E): HA 3.955 3.955 4.029 -0.074 RESID 114 (E): C 179.645 179.645 178.439 1.206 RESID 114 (E): CA 59.912 59.912 59.842 0.070 RESID 114 (E): CB 28.713 28.713 28.950 -0.237 RESID 114 (E): H 8.440 8.440 8.676 -0.236 RESID 115 (A): N 123.599 123.599 122.974 0.625 RESID 115 (A): HA 3.933 3.933 4.016 -0.083 RESID 115 (A): C 179.579 179.579 179.153 0.426 RESID 115 (A): CA 54.530 54.530 54.862 -0.332 RESID 115 (A): CB 17.863 17.863 18.227 -0.364 RESID 115 (A): H 8.156 8.156 7.529 0.627 RESID 116 (V): N 116.701 116.701 117.025 -0.324 RESID 116 (V): HA 1.925 1.925 2.526 -0.601 RESID 116 (V): C 178.521 178.521 178.139 0.382 RESID 116 (V): CA 64.945 64.945 65.857 -0.912 RESID 116 (V): CB 31.321 31.321 30.839 0.482 RESID 116 (V): H 7.088 7.088 7.859 -0.771 RESID 117 (E): N 116.601 116.601 119.163 -2.562 RESID 117 (E): HA 4.435 4.435 4.338 0.097 RESID 117 (E): C 179.423 179.423 179.782 -0.359 RESID 117 (E): CA 58.707 58.707 58.858 -0.151 RESID 117 (E): CB 28.664 28.664 29.055 -0.392 RESID 117 (E): H 7.863 7.863 8.521 -0.658 RESID 118 (S): N 116.178 116.178 115.542 0.636 RESID 118 (S): HA 4.539 4.539 4.371 0.168 RESID 118 (S): C 175.218 175.218 175.358 -0.140 RESID 118 (S): CA 60.573 60.573 60.910 -0.337 RESID 118 (S): CB 63.655 63.655 62.822 0.833 RESID 118 (S): H 7.570 7.570 7.956 -0.386 RESID 119 (W): N 124.614 124.614 119.272 5.342 RESID 119 (W): HA 5.021 5.021 4.658 0.363 RESID 119 (W): C 176.759 176.759 176.220 0.539 RESID 119 (W): CA 54.810 54.810 55.020 -0.210 RESID 119 (W): CB 28.687 28.687 28.521 0.166 RESID 119 (W): H 7.927 7.927 7.363 0.564 RESID 120 (A): N 122.821 122.821 122.487 0.334 RESID 120 (A): HA 4.761 4.761 4.418 0.343 RESID 120 (A): C 178.400 178.400 177.665 0.735 RESID 120 (A): CA 51.775 51.775 51.810 -0.035 RESID 120 (A): CB 19.824 19.824 19.517 0.307 RESID 120 (A): H 7.304 7.304 7.346 -0.042 RESID 121 (T): N 116.811 116.811 114.898 1.913 RESID 121 (T): HA 4.395 4.395 4.537 -0.142 RESID 121 (T): C 173.569 173.569 173.605 -0.036 RESID 121 (T): CA 61.393 61.393 61.134 0.259 RESID 121 (T): CB 71.097 71.097 70.215 0.882 RESID 121 (T): H 8.689 8.689 8.632 0.057 RESID 122 (L): N 125.883 125.883 128.234 -2.351 RESID 122 (L): HA 4.541 4.541 4.604 -0.063 RESID 122 (L): C 176.974 176.974 178.167 -1.193 RESID 122 (L): CA 55.013 55.013 54.949 0.064 RESID 122 (L): CB 42.365 42.365 42.126 0.240 RESID 122 (L): H 8.486 8.486 8.839 -0.353 RESID 123 (L): N 125.350 125.350 126.500 -1.150 RESID 123 (L): HA 4.361 4.361 4.303 0.058 RESID 123 (L): C 177.665 177.665 176.622 1.043 RESID 123 (L): CA 55.096 55.096 54.573 0.523 RESID 123 (L): CB 42.523 42.523 39.501 3.022 RESID 123 (L): H 8.409 8.409 8.552 -0.143 RESID 124 (G): N 110.271 110.271 107.502 2.769 RESID 124 (G): C 173.812 173.812 172.319 1.493 RESID 124 (G): CA 45.300 45.300 44.725 0.575 RESID 124 (G): H 8.461 8.461 7.429 1.032 N HA C CA CB H RESID 81 (K): 5.836 -0.213 1.292 0.973 -2.496 0.517 RESID 82 (V): 0.413 -0.217 -0.123 0.982 0.100 -0.154 RESID 83 (K): -0.156 -0.111 -0.314 0.851 2.076 -0.778 RESID 84 (Q): -2.739 0.286 0.269 -0.870 1.087 -0.022 RESID 85 (Y): 1.371 -0.298 -0.489 1.063 -0.934 -0.091 RESID 86 (K): 2.146 -0.083 -0.448 -0.257 -2.098 -0.888 RESID 87 (N): 4.572 -0.625 ----- 0.472 -0.162 0.039 RESID 88 (P): ----- 0.022 -0.221 -1.242 -0.062 ----- RESID 89 (H): 4.767 -0.162 0.478 -0.647 -0.618 0.075 RESID 90 (T): -1.784 0.083 0.004 -1.308 -0.871 -1.009 RESID 91 (G): 1.105 ----- -0.791 0.615 ----- -0.112 RESID 92 (E): -0.065 -0.226 -0.864 0.211 1.287 -0.006 RESID 93 (V): 1.877 0.083 0.948 -0.190 0.240 -0.087 RESID 94 (I): 0.481 -0.159 0.325 -0.479 -0.414 -0.406 RESID 95 (E): 3.044 -0.012 0.886 -0.499 -0.875 0.125 RESID 96 (T): 0.258 0.172 -0.579 -0.163 -0.847 0.120 RESID 97 (K): 1.128 0.098 -0.240 -0.451 0.465 0.287 RESID 98 (G): 3.815 ----- -0.629 0.540 ----- 0.573 RESID 99 (G): 0.554 ----- 0.174 1.315 ----- 0.484 RESID 100 (N): 0.944 0.217 0.117 -0.408 1.067 -0.032 RESID 101 (H): -2.886 -0.302 0.906 2.646 2.151 -0.191 RESID 102 (K): 0.799 0.073 1.012 0.419 0.771 0.150 RESID 103 (T): 5.365 -0.013 -0.879 -0.076 -0.306 1.438 RESID 104 (L): 0.146 -0.308 1.229 0.287 0.253 -0.648 RESID 105 (K): -1.926 0.059 1.105 0.266 0.131 0.061 RESID 106 (E): 2.816 0.117 0.825 -0.150 -0.370 -0.560 RESID 107 (W): 2.109 0.231 0.138 -0.169 0.537 1.213 RESID 108 (K): 0.441 -0.288 -0.899 1.253 0.605 0.227 RESID 109 (A): 0.631 -0.022 -0.465 0.041 -0.300 -0.251 RESID 110 (K): 1.610 -0.071 0.767 0.755 0.323 -0.334 RESID 111 (W): -1.676 ----- 0.410 ----- -0.709 0.431 RESID 112 (G): 3.811 ----- ----- -0.506 ----- -0.048 RESID 113 (P): ----- -0.197 -0.077 1.122 -0.057 ----- RESID 114 (E): -1.086 -0.074 1.206 0.070 -0.237 -0.236 RESID 115 (A): 0.625 -0.083 0.426 -0.332 -0.364 0.627 RESID 116 (V): -0.324 -0.601 0.382 -0.912 0.482 -0.771 RESID 117 (E): -2.562 0.097 -0.359 -0.151 -0.392 -0.658 RESID 118 (S): 0.636 0.168 -0.140 -0.337 0.833 -0.386 RESID 119 (W): 5.342 0.363 0.539 -0.210 0.166 0.564 RESID 120 (A): 0.334 0.343 0.735 -0.035 0.307 -0.042 RESID 121 (T): 1.913 -0.142 -0.036 0.259 0.882 0.057 RESID 122 (L): -2.351 -0.063 -1.193 0.064 0.240 -0.353 RESID 123 (L): -1.150 0.058 1.043 0.523 3.022 -0.143 RESID 124 (G): 2.769 ----- 1.493 0.575 ----- 1.032 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 43 Average Difference: -1.045 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 49 Average Difference: -0.026 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.729 ppm Count: 43 Average Difference: -0.208 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 44 Average Difference: -0.109 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 40 Average Difference: -0.195 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 43 Average Difference: 0.010 +/- 0.524 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 119.948 2.251 RESID 80 (R): HA 4.352 4.352 3.972 0.380 RESID 80 (R): C 176.133 176.133 175.091 1.042 RESID 80 (R): CA 56.024 56.024 57.119 -1.095 RESID 80 (R): CB 31.318 31.318 28.539 2.779 RESID 80 (R): H 8.474 8.474 8.630 -0.156 RESID 81 (K): N 123.340 123.340 117.462 5.878 RESID 81 (K): HA 4.375 4.375 4.558 -0.183 RESID 81 (K): C 175.934 175.934 174.715 1.219 RESID 81 (K): CA 56.097 56.097 55.267 0.830 RESID 81 (K): CB 33.467 33.467 35.752 -2.284 RESID 81 (K): H 8.434 8.434 7.796 0.638 RESID 82 (V): N 122.504 122.504 121.472 1.032 RESID 82 (V): HA 4.181 4.181 4.492 -0.311 RESID 82 (V): C 175.028 175.028 175.207 -0.179 RESID 82 (V): CA 62.287 62.287 60.995 1.292 RESID 82 (V): CB 33.225 33.225 33.215 0.010 RESID 82 (V): H 8.295 8.295 8.680 -0.385 RESID 83 (K): N 126.205 126.205 126.550 -0.345 RESID 83 (K): HA 4.720 4.720 4.863 -0.143 RESID 83 (K): C 174.804 174.804 175.324 -0.520 RESID 83 (K): CA 55.623 55.623 54.908 0.715 RESID 83 (K): CB 35.848 35.848 33.409 2.439 RESID 83 (K): H 8.409 8.409 9.178 -0.769 RESID 84 (Q): N 122.833 122.833 125.806 -2.973 RESID 84 (Q): HA 5.347 5.347 5.043 0.304 RESID 84 (Q): C 174.848 174.848 174.644 0.204 RESID 84 (Q): CA 54.179 54.179 55.178 -0.999 RESID 84 (Q): CB 32.453 32.453 31.280 1.173 RESID 84 (Q): H 8.691 8.691 8.764 -0.073 RESID 85 (Y): N 124.308 124.308 123.270 1.038 RESID 85 (Y): HA 4.981 4.981 5.282 -0.301 RESID 85 (Y): C 174.405 174.405 174.927 -0.522 RESID 85 (Y): CA 57.565 57.565 56.571 0.994 RESID 85 (Y): CB 42.310 42.310 43.159 -0.849 RESID 85 (Y): H 9.414 9.414 9.474 -0.060 RESID 86 (K): N 123.322 123.322 121.487 1.835 RESID 86 (K): HA 5.130 5.130 5.240 -0.110 RESID 86 (K): C 174.008 174.008 174.522 -0.514 RESID 86 (K): CA 54.191 54.191 54.427 -0.236 RESID 86 (K): CB 34.184 34.184 36.221 -2.037 RESID 86 (K): H 7.767 7.767 8.675 -0.908 RESID 87 (N): N 127.360 127.360 122.917 4.443 RESID 87 (N): HA 3.187 3.187 3.864 -0.677 RESID 87 (N): CA 49.491 49.491 49.082 0.409 RESID 87 (N): CB 38.196 38.196 38.508 -0.312 RESID 87 (N): H 8.652 8.652 8.666 -0.014 RESID 88 (P): HA 3.837 3.837 3.811 0.026 RESID 88 (P): C 176.904 176.904 177.123 -0.219 RESID 88 (P): CA 63.354 63.354 64.597 -1.244 RESID 88 (P): CB 31.139 31.139 31.219 -0.080 RESID 89 (H): N 118.285 118.285 112.363 5.922 RESID 89 (H): HA 4.218 4.218 4.332 -0.114 RESID 89 (H): C 176.783 176.783 176.206 0.577 RESID 89 (H): CA 56.813 56.813 57.384 -0.571 RESID 89 (H): CB 29.306 29.306 30.019 -0.713 RESID 89 (H): H 7.533 7.533 7.533 -0.000 RESID 90 (T): N 105.838 105.838 107.150 -1.312 RESID 90 (T): HA 4.449 4.449 4.316 0.133 RESID 90 (T): C 176.027 176.027 175.442 0.585 RESID 90 (T): CA 60.832 60.832 61.782 -0.950 RESID 90 (T): CB 70.865 70.865 72.214 -1.349 RESID 90 (T): H 6.580 6.580 7.515 -0.935 RESID 91 (G): N 112.580 112.580 111.454 1.126 RESID 91 (G): C 173.576 173.576 174.392 -0.816 RESID 91 (G): CA 45.465 45.465 44.844 0.621 RESID 91 (G): H 8.118 8.118 8.232 -0.114 RESID 92 (E): N 121.238 121.238 121.278 -0.040 RESID 92 (E): HA 4.164 4.164 4.393 -0.229 RESID 92 (E): C 174.703 174.703 175.507 -0.804 RESID 92 (E): CA 57.366 57.366 56.933 0.433 RESID 92 (E): CB 32.374 32.374 30.860 1.514 RESID 92 (E): H 7.558 7.558 7.534 0.024 RESID 93 (V): N 123.143 123.143 120.921 2.222 RESID 93 (V): HA 5.376 5.376 5.350 0.026 RESID 93 (V): C 176.758 176.758 175.887 0.871 RESID 93 (V): CA 60.860 60.860 61.092 -0.231 RESID 93 (V): CB 34.620 34.620 34.177 0.443 RESID 93 (V): H 8.448 8.448 8.530 -0.082 RESID 94 (I): N 123.123 123.123 123.076 0.047 RESID 94 (I): HA 4.721 4.721 4.929 -0.208 RESID 94 (I): C 174.281 174.281 174.068 0.213 RESID 94 (I): CA 59.235 59.235 59.690 -0.455 RESID 94 (I): CB 41.899 41.899 42.130 -0.231 RESID 94 (I): H 8.906 8.906 9.364 -0.458 RESID 95 (E): N 124.172 124.172 120.931 3.241 RESID 95 (E): HA 5.387 5.387 5.313 0.074 RESID 95 (E): C 175.971 175.971 175.018 0.953 RESID 95 (E): CA 54.679 54.679 55.231 -0.552 RESID 95 (E): CB 32.274 32.274 33.174 -0.900 RESID 95 (E): H 8.562 8.562 8.435 0.127 RESID 96 (T): N 115.945 115.945 116.241 -0.296 RESID 96 (T): HA 4.803 4.803 4.535 0.268 RESID 96 (T): C 173.196 173.196 173.804 -0.608 RESID 96 (T): CA 60.160 60.160 60.477 -0.317 RESID 96 (T): CB 69.962 69.962 71.146 -1.184 RESID 96 (T): H 8.880 8.880 8.721 0.159 RESID 97 (K): N 125.018 125.018 124.851 0.167 RESID 97 (K): HA 4.717 4.717 4.611 0.106 RESID 97 (K): C 176.865 176.865 177.093 -0.228 RESID 97 (K): CA 56.481 56.481 56.351 0.130 RESID 97 (K): CB 33.226 33.226 32.759 0.467 RESID 97 (K): H 8.791 8.791 8.851 -0.060 RESID 98 (G): N 110.685 110.685 107.107 3.578 RESID 98 (G): C 174.664 174.664 175.241 -0.577 RESID 98 (G): CA 45.314 45.314 44.790 0.524 RESID 98 (G): H 8.563 8.563 8.005 0.558 RESID 99 (G): N 108.582 108.582 107.997 0.585 RESID 99 (G): C 174.357 174.357 174.160 0.197 RESID 99 (G): CA 45.323 45.323 43.970 1.353 RESID 99 (G): H 8.448 8.448 7.953 0.495 RESID 100 (N): N 119.762 119.762 118.828 0.934 RESID 100 (N): HA 4.722 4.722 4.510 0.212 RESID 100 (N): C 174.556 174.556 174.423 0.133 RESID 100 (N): CA 52.964 52.964 53.363 -0.399 RESID 100 (N): CB 38.521 38.521 37.448 1.073 RESID 100 (N): H 8.434 8.434 8.463 -0.029 RESID 101 (H): N 123.978 123.978 126.497 -2.519 RESID 101 (H): HA 4.326 4.326 4.659 -0.333 RESID 101 (H): C 176.443 176.443 175.288 1.155 RESID 101 (H): CA 57.774 57.774 55.168 2.606 RESID 101 (H): CB 32.692 32.692 30.560 2.132 RESID 101 (H): H 7.876 7.876 8.031 -0.155 RESID 102 (K): N 128.495 128.495 128.070 0.425 RESID 102 (K): HA 3.891 3.891 3.816 0.075 RESID 102 (K): C 178.607 178.607 177.561 1.046 RESID 102 (K): CA 60.396 60.396 59.324 1.072 RESID 102 (K): CB 32.652 32.652 31.619 1.033 RESID 102 (K): H 8.653 8.653 8.588 0.065 RESID 103 (T): N 119.551 119.551 114.205 5.346 RESID 103 (T): HA 3.863 3.863 3.879 -0.016 RESID 103 (T): C 175.324 175.324 176.220 -0.896 RESID 103 (T): CA 66.068 66.068 66.717 -0.649 RESID 103 (T): CB 67.815 67.815 68.069 -0.254 RESID 103 (T): H 9.160 9.160 7.744 1.416 RESID 104 (L): N 122.074 122.074 121.955 0.119 RESID 104 (L): HA 3.388 3.388 3.703 -0.315 RESID 104 (L): C 178.813 178.813 177.602 1.211 RESID 104 (L): CA 57.818 57.818 57.595 0.223 RESID 104 (L): CB 41.881 41.881 41.558 0.323 RESID 104 (L): H 7.367 7.367 8.085 -0.718 RESID 105 (K): N 117.865 117.865 119.650 -1.785 RESID 105 (K): HA 3.849 3.849 3.795 0.054 RESID 105 (K): C 179.817 179.817 178.740 1.077 RESID 105 (K): CA 60.391 60.391 60.078 0.313 RESID 105 (K): CB 32.261 32.261 32.145 0.117 RESID 105 (K): H 7.849 7.849 7.562 0.287 RESID 106 (E): N 121.870 121.870 119.281 2.589 RESID 106 (E): HA 4.162 4.162 4.010 0.152 RESID 106 (E): C 180.218 180.218 179.250 0.968 RESID 106 (E): CA 59.431 59.431 59.610 -0.179 RESID 106 (E): CB 29.164 29.164 29.531 -0.367 RESID 106 (E): H 7.648 7.648 8.360 -0.712 RESID 107 (W): N 121.657 121.657 119.570 2.087 RESID 107 (W): HA 5.116 5.116 4.752 0.364 RESID 107 (W): C 179.165 179.165 179.010 0.155 RESID 107 (W): CA 58.579 58.579 58.853 -0.275 RESID 107 (W): CB 29.541 29.541 28.981 0.560 RESID 107 (W): H 8.982 8.982 7.940 1.042 RESID 108 (K): N 120.169 120.169 119.565 0.604 RESID 108 (K): HA 3.713 3.713 3.955 -0.242 RESID 108 (K): C 178.751 178.751 179.509 -0.758 RESID 108 (K): CA 60.859 60.859 59.674 1.185 RESID 108 (K): CB 32.750 32.750 32.108 0.642 RESID 108 (K): H 8.818 8.818 8.479 0.339 RESID 109 (A): N 121.907 121.907 121.346 0.561 RESID 109 (A): HA 4.149 4.149 4.129 0.020 RESID 109 (A): C 178.566 178.566 179.094 -0.528 RESID 109 (A): CA 54.564 54.564 54.459 0.105 RESID 109 (A): CB 18.198 18.198 18.382 -0.184 RESID 109 (A): H 7.837 7.837 7.995 -0.158 RESID 110 (K): N 117.920 117.920 117.076 0.844 RESID 110 (K): HA 3.986 3.986 3.812 0.174 RESID 110 (K): C 177.690 177.690 177.169 0.521 RESID 110 (K): CA 58.485 58.485 58.201 0.284 RESID 110 (K): CB 33.449 33.449 32.274 1.175 RESID 110 (K): H 7.507 7.507 7.904 -0.397 RESID 111 (W): N 116.600 116.600 117.353 -0.753 RESID 111 (W): C 176.424 176.424 175.947 0.477 RESID 111 (W): CB 30.375 30.375 30.776 -0.401 RESID 111 (W): H 8.664 8.664 7.933 0.731 RESID 112 (G): N 111.111 111.111 107.452 3.659 RESID 112 (G): CA 43.957 43.957 44.465 -0.508 RESID 112 (G): H 7.520 7.520 7.635 -0.115 RESID 113 (P): HA 3.970 3.970 4.151 -0.181 RESID 113 (P): C 178.341 178.341 178.421 -0.080 RESID 113 (P): CA 65.860 65.860 64.742 1.118 RESID 113 (P): CB 32.106 32.106 32.159 -0.053 RESID 114 (E): N 118.156 118.156 119.210 -1.054 RESID 114 (E): HA 3.955 3.955 3.997 -0.042 RESID 114 (E): C 179.645 179.645 178.361 1.284 RESID 114 (E): CA 59.912 59.912 60.031 -0.118 RESID 114 (E): CB 28.713 28.713 28.826 -0.113 RESID 114 (E): H 8.440 8.440 8.698 -0.258 RESID 115 (A): N 123.599 123.599 122.980 0.619 RESID 115 (A): HA 3.933 3.933 4.134 -0.201 RESID 115 (A): C 179.579 179.579 179.539 0.040 RESID 115 (A): CA 54.530 54.530 54.751 -0.221 RESID 115 (A): CB 17.863 17.863 18.188 -0.325 RESID 115 (A): H 8.156 8.156 7.570 0.586 RESID 116 (V): N 116.701 116.701 117.550 -0.849 RESID 116 (V): HA 1.925 1.925 2.339 -0.414 RESID 116 (V): C 178.521 178.521 178.138 0.383 RESID 116 (V): CA 64.945 64.945 66.600 -1.655 RESID 116 (V): CB 31.321 31.321 31.312 0.008 RESID 116 (V): H 7.088 7.088 7.905 -0.817 RESID 117 (E): N 116.601 116.601 119.229 -2.628 RESID 117 (E): HA 4.435 4.435 4.265 0.170 RESID 117 (E): C 179.423 179.423 179.544 -0.121 RESID 117 (E): CA 58.707 58.707 59.184 -0.477 RESID 117 (E): CB 28.664 28.664 29.333 -0.669 RESID 117 (E): H 7.863 7.863 8.359 -0.496 RESID 118 (S): N 116.178 116.178 114.948 1.230 RESID 118 (S): HA 4.539 4.539 4.402 0.137 RESID 118 (S): C 175.218 175.218 175.216 0.002 RESID 118 (S): CA 60.573 60.573 60.796 -0.223 RESID 118 (S): CB 63.655 63.655 62.946 0.709 RESID 118 (S): H 7.570 7.570 7.788 -0.218 RESID 119 (W): N 124.614 124.614 119.600 5.014 RESID 119 (W): HA 5.021 5.021 4.620 0.401 RESID 119 (W): C 176.759 176.759 176.244 0.515 RESID 119 (W): CA 54.810 54.810 55.274 -0.464 RESID 119 (W): CB 28.687 28.687 28.549 0.138 RESID 119 (W): H 7.927 7.927 7.458 0.469 RESID 120 (A): N 122.821 122.821 122.368 0.453 RESID 120 (A): HA 4.761 4.761 4.148 0.613 RESID 120 (A): C 178.400 178.400 177.466 0.934 RESID 120 (A): CA 51.775 51.775 51.985 -0.210 RESID 120 (A): CB 19.824 19.824 19.228 0.596 RESID 120 (A): H 7.304 7.304 7.187 0.117 RESID 121 (T): N 116.811 116.811 114.841 1.970 RESID 121 (T): HA 4.395 4.395 4.579 -0.184 RESID 121 (T): C 173.569 173.569 173.858 -0.289 RESID 121 (T): CA 61.393 61.393 60.903 0.490 RESID 121 (T): CB 71.097 71.097 70.923 0.174 RESID 121 (T): H 8.689 8.689 8.549 0.140 RESID 122 (L): N 125.883 125.883 128.305 -2.422 RESID 122 (L): HA 4.541 4.541 4.675 -0.134 RESID 122 (L): C 176.974 176.974 177.364 -0.390 RESID 122 (L): CA 55.013 55.013 54.959 0.054 RESID 122 (L): CB 42.365 42.365 41.827 0.538 RESID 122 (L): H 8.486 8.486 8.511 -0.025 RESID 123 (L): N 125.350 125.350 125.848 -0.498 RESID 123 (L): HA 4.361 4.361 4.507 -0.146 RESID 123 (L): C 177.665 177.665 177.416 0.249 RESID 123 (L): CA 55.096 55.096 54.908 0.188 RESID 123 (L): CB 42.523 42.523 42.333 0.190 RESID 123 (L): H 8.409 8.409 8.832 -0.423 RESID 124 (G): N 110.271 110.271 107.439 2.832 RESID 124 (G): C 173.812 173.812 172.755 1.057 RESID 124 (G): CA 45.300 45.300 44.903 0.397 RESID 124 (G): H 8.461 8.461 8.254 0.207 N HA C CA CB H RESID 81 (K): 5.878 -0.183 1.219 0.830 -2.284 0.638 RESID 82 (V): 1.032 -0.311 -0.179 1.292 0.010 -0.385 RESID 83 (K): -0.345 -0.143 -0.520 0.715 2.439 -0.769 RESID 84 (Q): -2.973 0.304 0.204 -0.999 1.173 -0.073 RESID 85 (Y): 1.038 -0.301 -0.522 0.994 -0.849 -0.060 RESID 86 (K): 1.835 -0.110 -0.514 -0.236 -2.037 -0.908 RESID 87 (N): 4.443 -0.677 ----- 0.409 -0.312 -0.014 RESID 88 (P): ----- 0.026 -0.219 -1.244 -0.080 ----- RESID 89 (H): 5.922 -0.114 0.577 -0.571 -0.713 -0.000 RESID 90 (T): -1.312 0.133 0.585 -0.950 -1.349 -0.935 RESID 91 (G): 1.126 ----- -0.816 0.621 ----- -0.114 RESID 92 (E): -0.040 -0.229 -0.804 0.433 1.514 0.024 RESID 93 (V): 2.222 0.026 0.871 -0.231 0.443 -0.082 RESID 94 (I): 0.047 -0.208 0.213 -0.455 -0.231 -0.458 RESID 95 (E): 3.241 0.074 0.953 -0.552 -0.900 0.127 RESID 96 (T): -0.296 0.268 -0.608 -0.317 -1.184 0.159 RESID 97 (K): 0.167 0.106 -0.228 0.130 0.467 -0.060 RESID 98 (G): 3.578 ----- -0.577 0.524 ----- 0.558 RESID 99 (G): 0.585 ----- 0.197 1.353 ----- 0.495 RESID 100 (N): 0.934 0.212 0.133 -0.399 1.073 -0.029 RESID 101 (H): -2.519 -0.333 1.155 2.606 2.132 -0.155 RESID 102 (K): 0.425 0.075 1.046 1.072 1.033 0.065 RESID 103 (T): 5.346 -0.016 -0.896 -0.649 -0.254 1.416 RESID 104 (L): 0.119 -0.315 1.211 0.223 0.323 -0.718 RESID 105 (K): -1.785 0.054 1.077 0.313 0.117 0.287 RESID 106 (E): 2.589 0.152 0.968 -0.179 -0.367 -0.712 RESID 107 (W): 2.087 0.364 0.155 -0.275 0.560 1.042 RESID 108 (K): 0.604 -0.242 -0.758 1.185 0.642 0.339 RESID 109 (A): 0.561 0.020 -0.528 0.105 -0.184 -0.158 RESID 110 (K): 0.844 0.174 0.521 0.284 1.175 -0.397 RESID 111 (W): -0.753 ----- 0.477 ----- -0.401 0.731 RESID 112 (G): 3.659 ----- ----- -0.508 ----- -0.115 RESID 113 (P): ----- -0.181 -0.080 1.118 -0.053 ----- RESID 114 (E): -1.054 -0.042 1.284 -0.118 -0.113 -0.258 RESID 115 (A): 0.619 -0.201 0.040 -0.221 -0.325 0.586 RESID 116 (V): -0.849 -0.414 0.383 -1.655 0.008 -0.817 RESID 117 (E): -2.628 0.170 -0.121 -0.477 -0.669 -0.496 RESID 118 (S): 1.230 0.137 0.002 -0.223 0.709 -0.218 RESID 119 (W): 5.014 0.401 0.515 -0.464 0.138 0.469 RESID 120 (A): 0.453 0.613 0.934 -0.210 0.596 0.117 RESID 121 (T): 1.970 -0.184 -0.289 0.490 0.174 0.140 RESID 122 (L): -2.422 -0.134 -0.390 0.054 0.538 -0.025 RESID 123 (L): -0.498 -0.146 0.249 0.188 0.190 -0.423 RESID 124 (G): 2.832 ----- 1.057 0.397 ----- 0.207 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 43 Average Difference: -1.051 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 49 Average Difference: -0.028 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.691 ppm Count: 43 Average Difference: -0.210 +/- 0.667 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 44 Average Difference: -0.075 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 40 Average Difference: -0.148 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 43 Average Difference: 0.026 +/- 0.502 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 119.224 2.975 RESID 80 (R): HA 4.352 4.352 3.976 0.376 RESID 80 (R): C 176.133 176.133 174.948 1.185 RESID 80 (R): CA 56.024 56.024 56.325 -0.301 RESID 80 (R): CB 31.318 31.318 29.296 2.022 RESID 80 (R): H 8.474 8.474 8.501 -0.027 RESID 81 (K): N 123.340 123.340 119.075 4.265 RESID 81 (K): HA 4.375 4.375 4.279 0.096 RESID 81 (K): C 175.934 175.934 176.850 -0.916 RESID 81 (K): CA 56.097 56.097 55.358 0.740 RESID 81 (K): CB 33.467 33.467 32.772 0.695 RESID 81 (K): H 8.434 8.434 7.688 0.746 RESID 82 (V): N 122.504 122.504 123.124 -0.620 RESID 82 (V): HA 4.181 4.181 4.091 0.090 RESID 82 (V): C 175.028 175.028 175.779 -0.751 RESID 82 (V): CA 62.287 62.287 63.554 -1.267 RESID 82 (V): CB 33.225 33.225 31.995 1.230 RESID 82 (V): H 8.295 8.295 8.617 -0.322 RESID 83 (K): N 126.205 126.205 127.888 -1.683 RESID 83 (K): HA 4.720 4.720 4.772 -0.052 RESID 83 (K): C 174.804 174.804 175.187 -0.383 RESID 83 (K): CA 55.623 55.623 54.892 0.731 RESID 83 (K): CB 35.848 35.848 33.094 2.754 RESID 83 (K): H 8.409 8.409 9.154 -0.745 RESID 84 (Q): N 122.833 122.833 125.795 -2.962 RESID 84 (Q): HA 5.347 5.347 5.071 0.276 RESID 84 (Q): C 174.848 174.848 174.628 0.220 RESID 84 (Q): CA 54.179 54.179 55.145 -0.966 RESID 84 (Q): CB 32.453 32.453 31.293 1.160 RESID 84 (Q): H 8.691 8.691 8.719 -0.028 RESID 85 (Y): N 124.308 124.308 122.993 1.315 RESID 85 (Y): HA 4.981 4.981 5.330 -0.349 RESID 85 (Y): C 174.405 174.405 174.973 -0.568 RESID 85 (Y): CA 57.565 57.565 56.499 1.066 RESID 85 (Y): CB 42.310 42.310 43.308 -0.998 RESID 85 (Y): H 9.414 9.414 9.485 -0.071 RESID 86 (K): N 123.322 123.322 121.119 2.203 RESID 86 (K): HA 5.130 5.130 5.262 -0.132 RESID 86 (K): C 174.008 174.008 174.506 -0.498 RESID 86 (K): CA 54.191 54.191 54.484 -0.293 RESID 86 (K): CB 34.184 34.184 36.287 -2.103 RESID 86 (K): H 7.767 7.767 8.682 -0.915 RESID 87 (N): N 127.360 127.360 122.816 4.544 RESID 87 (N): HA 3.187 3.187 3.976 -0.789 RESID 87 (N): CA 49.491 49.491 49.228 0.263 RESID 87 (N): CB 38.196 38.196 38.474 -0.278 RESID 87 (N): H 8.652 8.652 8.603 0.049 RESID 88 (P): HA 3.837 3.837 3.833 0.004 RESID 88 (P): C 176.904 176.904 177.134 -0.230 RESID 88 (P): CA 63.354 63.354 64.717 -1.363 RESID 88 (P): CB 31.139 31.139 31.297 -0.158 RESID 89 (H): N 118.285 118.285 114.581 3.704 RESID 89 (H): HA 4.218 4.218 4.204 0.014 RESID 89 (H): C 176.783 176.783 176.632 0.151 RESID 89 (H): CA 56.813 56.813 58.070 -1.257 RESID 89 (H): CB 29.306 29.306 29.500 -0.195 RESID 89 (H): H 7.533 7.533 7.462 0.071 RESID 90 (T): N 105.838 105.838 106.927 -1.089 RESID 90 (T): HA 4.449 4.449 4.373 0.076 RESID 90 (T): C 176.027 176.027 175.917 0.110 RESID 90 (T): CA 60.832 60.832 61.988 -1.156 RESID 90 (T): CB 70.865 70.865 71.417 -0.552 RESID 90 (T): H 6.580 6.580 7.706 -1.126 RESID 91 (G): N 112.580 112.580 111.478 1.102 RESID 91 (G): C 173.576 173.576 174.444 -0.868 RESID 91 (G): CA 45.465 45.465 44.887 0.578 RESID 91 (G): H 8.118 8.118 8.146 -0.028 RESID 92 (E): N 121.238 121.238 120.848 0.390 RESID 92 (E): HA 4.164 4.164 4.336 -0.172 RESID 92 (E): C 174.703 174.703 175.411 -0.708 RESID 92 (E): CA 57.366 57.366 57.257 0.109 RESID 92 (E): CB 32.374 32.374 30.820 1.554 RESID 92 (E): H 7.558 7.558 7.557 0.001 RESID 93 (V): N 123.143 123.143 121.114 2.029 RESID 93 (V): HA 5.376 5.376 5.306 0.070 RESID 93 (V): C 176.758 176.758 175.772 0.986 RESID 93 (V): CA 60.860 60.860 61.454 -0.594 RESID 93 (V): CB 34.620 34.620 34.625 -0.005 RESID 93 (V): H 8.448 8.448 8.574 -0.126 RESID 94 (I): N 123.123 123.123 122.410 0.713 RESID 94 (I): HA 4.721 4.721 4.910 -0.189 RESID 94 (I): C 174.281 174.281 174.038 0.243 RESID 94 (I): CA 59.235 59.235 59.789 -0.555 RESID 94 (I): CB 41.899 41.899 42.459 -0.560 RESID 94 (I): H 8.906 8.906 9.283 -0.377 RESID 95 (E): N 124.172 124.172 120.906 3.266 RESID 95 (E): HA 5.387 5.387 5.379 0.008 RESID 95 (E): C 175.971 175.971 175.025 0.946 RESID 95 (E): CA 54.679 54.679 55.343 -0.664 RESID 95 (E): CB 32.274 32.274 33.176 -0.902 RESID 95 (E): H 8.562 8.562 8.395 0.167 RESID 96 (T): N 115.945 115.945 115.685 0.260 RESID 96 (T): HA 4.803 4.803 4.657 0.146 RESID 96 (T): C 173.196 173.196 173.951 -0.755 RESID 96 (T): CA 60.160 60.160 59.976 0.184 RESID 96 (T): CB 69.962 69.962 70.243 -0.281 RESID 96 (T): H 8.880 8.880 8.740 0.140 RESID 97 (K): N 125.018 125.018 123.864 1.154 RESID 97 (K): HA 4.717 4.717 4.305 0.412 RESID 97 (K): C 176.865 176.865 176.652 0.213 RESID 97 (K): CA 56.481 56.481 57.255 -0.774 RESID 97 (K): CB 33.226 33.226 32.789 0.437 RESID 97 (K): H 8.791 8.791 8.623 0.168 RESID 98 (G): N 110.685 110.685 106.476 4.209 RESID 98 (G): C 174.664 174.664 175.176 -0.512 RESID 98 (G): CA 45.314 45.314 44.775 0.539 RESID 98 (G): H 8.563 8.563 8.027 0.536 RESID 99 (G): N 108.582 108.582 108.035 0.547 RESID 99 (G): C 174.357 174.357 174.150 0.207 RESID 99 (G): CA 45.323 45.323 43.985 1.338 RESID 99 (G): H 8.448 8.448 7.966 0.482 RESID 100 (N): N 119.762 119.762 118.818 0.944 RESID 100 (N): HA 4.722 4.722 4.512 0.210 RESID 100 (N): C 174.556 174.556 174.433 0.123 RESID 100 (N): CA 52.964 52.964 53.362 -0.398 RESID 100 (N): CB 38.521 38.521 37.458 1.063 RESID 100 (N): H 8.434 8.434 8.466 -0.032 RESID 101 (H): N 123.978 123.978 126.459 -2.481 RESID 101 (H): HA 4.326 4.326 4.658 -0.332 RESID 101 (H): C 176.443 176.443 175.284 1.159 RESID 101 (H): CA 57.774 57.774 55.212 2.562 RESID 101 (H): CB 32.692 32.692 30.542 2.150 RESID 101 (H): H 7.876 7.876 8.045 -0.169 RESID 102 (K): N 128.495 128.495 128.065 0.430 RESID 102 (K): HA 3.891 3.891 3.834 0.057 RESID 102 (K): C 178.607 178.607 177.564 1.043 RESID 102 (K): CA 60.396 60.396 59.235 1.161 RESID 102 (K): CB 32.652 32.652 31.617 1.035 RESID 102 (K): H 8.653 8.653 8.574 0.079 RESID 103 (T): N 119.551 119.551 114.276 5.275 RESID 103 (T): HA 3.863 3.863 3.875 -0.012 RESID 103 (T): C 175.324 175.324 176.206 -0.882 RESID 103 (T): CA 66.068 66.068 66.788 -0.720 RESID 103 (T): CB 67.815 67.815 68.072 -0.257 RESID 103 (T): H 9.160 9.160 7.750 1.410 RESID 104 (L): N 122.074 122.074 121.879 0.195 RESID 104 (L): HA 3.388 3.388 3.707 -0.319 RESID 104 (L): C 178.813 178.813 177.574 1.239 RESID 104 (L): CA 57.818 57.818 57.559 0.259 RESID 104 (L): CB 41.881 41.881 41.614 0.267 RESID 104 (L): H 7.367 7.367 8.062 -0.695 RESID 105 (K): N 117.865 117.865 119.784 -1.919 RESID 105 (K): HA 3.849 3.849 3.795 0.054 RESID 105 (K): C 179.817 179.817 178.723 1.094 RESID 105 (K): CA 60.391 60.391 60.106 0.285 RESID 105 (K): CB 32.261 32.261 32.145 0.116 RESID 105 (K): H 7.849 7.849 7.657 0.192 RESID 106 (E): N 121.870 121.870 119.245 2.625 RESID 106 (E): HA 4.162 4.162 4.007 0.155 RESID 106 (E): C 180.218 180.218 179.229 0.989 RESID 106 (E): CA 59.431 59.431 59.612 -0.181 RESID 106 (E): CB 29.164 29.164 29.527 -0.363 RESID 106 (E): H 7.648 7.648 8.387 -0.739 RESID 107 (W): N 121.657 121.657 119.547 2.110 RESID 107 (W): HA 5.116 5.116 4.752 0.364 RESID 107 (W): C 179.165 179.165 179.054 0.111 RESID 107 (W): CA 58.579 58.579 58.896 -0.317 RESID 107 (W): CB 29.541 29.541 29.008 0.533 RESID 107 (W): H 8.982 8.982 7.892 1.090 RESID 108 (K): N 120.169 120.169 119.547 0.622 RESID 108 (K): HA 3.713 3.713 3.984 -0.271 RESID 108 (K): C 178.751 178.751 179.553 -0.802 RESID 108 (K): CA 60.859 60.859 59.620 1.239 RESID 108 (K): CB 32.750 32.750 32.129 0.621 RESID 108 (K): H 8.818 8.818 8.546 0.272 RESID 109 (A): N 121.907 121.907 121.616 0.291 RESID 109 (A): HA 4.149 4.149 4.131 0.018 RESID 109 (A): C 178.566 178.566 179.078 -0.512 RESID 109 (A): CA 54.564 54.564 54.478 0.086 RESID 109 (A): CB 18.198 18.198 18.377 -0.179 RESID 109 (A): H 7.837 7.837 8.012 -0.175 RESID 110 (K): N 117.920 117.920 117.049 0.871 RESID 110 (K): HA 3.986 3.986 3.803 0.183 RESID 110 (K): C 177.690 177.690 177.196 0.494 RESID 110 (K): CA 58.485 58.485 58.221 0.265 RESID 110 (K): CB 33.449 33.449 32.214 1.236 RESID 110 (K): H 7.507 7.507 7.919 -0.412 RESID 111 (W): N 116.600 116.600 116.857 -0.257 RESID 111 (W): C 176.424 176.424 176.027 0.397 RESID 111 (W): CB 30.375 30.375 30.805 -0.430 RESID 111 (W): H 8.664 8.664 8.016 0.648 RESID 112 (G): N 111.111 111.111 107.544 3.567 RESID 112 (G): CA 43.957 43.957 44.475 -0.518 RESID 112 (G): H 7.520 7.520 7.621 -0.101 RESID 113 (P): HA 3.970 3.970 4.150 -0.180 RESID 113 (P): C 178.341 178.341 178.324 0.017 RESID 113 (P): CA 65.860 65.860 64.657 1.203 RESID 113 (P): CB 32.106 32.106 32.056 0.050 RESID 114 (E): N 118.156 118.156 119.254 -1.098 RESID 114 (E): HA 3.955 3.955 4.040 -0.085 RESID 114 (E): C 179.645 179.645 178.393 1.252 RESID 114 (E): CA 59.912 59.912 59.596 0.316 RESID 114 (E): CB 28.713 28.713 28.959 -0.246 RESID 114 (E): H 8.440 8.440 8.667 -0.227 RESID 115 (A): N 123.599 123.599 122.811 0.788 RESID 115 (A): HA 3.933 3.933 4.091 -0.158 RESID 115 (A): C 179.579 179.579 179.282 0.297 RESID 115 (A): CA 54.530 54.530 54.609 -0.079 RESID 115 (A): CB 17.863 17.863 18.179 -0.316 RESID 115 (A): H 8.156 8.156 7.488 0.668 RESID 116 (V): N 116.701 116.701 117.275 -0.574 RESID 116 (V): HA 1.925 1.925 2.360 -0.435 RESID 116 (V): C 178.521 178.521 178.066 0.455 RESID 116 (V): CA 64.945 64.945 65.867 -0.922 RESID 116 (V): CB 31.321 31.321 31.468 -0.147 RESID 116 (V): H 7.088 7.088 7.877 -0.789 RESID 117 (E): N 116.601 116.601 118.268 -1.667 RESID 117 (E): HA 4.435 4.435 4.306 0.129 RESID 117 (E): C 179.423 179.423 179.575 -0.152 RESID 117 (E): CA 58.707 58.707 58.872 -0.165 RESID 117 (E): CB 28.664 28.664 28.965 -0.301 RESID 117 (E): H 7.863 7.863 8.321 -0.458 RESID 118 (S): N 116.178 116.178 115.111 1.067 RESID 118 (S): HA 4.539 4.539 4.329 0.210 RESID 118 (S): C 175.218 175.218 175.792 -0.574 RESID 118 (S): CA 60.573 60.573 60.453 0.120 RESID 118 (S): CB 63.655 63.655 63.031 0.625 RESID 118 (S): H 7.570 7.570 7.808 -0.238 RESID 119 (W): N 124.614 124.614 119.613 5.001 RESID 119 (W): HA 5.021 5.021 4.658 0.363 RESID 119 (W): C 176.759 176.759 176.062 0.697 RESID 119 (W): CA 54.810 54.810 55.478 -0.668 RESID 119 (W): CB 28.687 28.687 28.699 -0.012 RESID 119 (W): H 7.927 7.927 7.269 0.658 RESID 120 (A): N 122.821 122.821 122.371 0.450 RESID 120 (A): HA 4.761 4.761 4.330 0.431 RESID 120 (A): C 178.400 178.400 177.471 0.929 RESID 120 (A): CA 51.775 51.775 51.867 -0.092 RESID 120 (A): CB 19.824 19.824 19.390 0.434 RESID 120 (A): H 7.304 7.304 7.316 -0.012 RESID 121 (T): N 116.811 116.811 114.789 2.022 RESID 121 (T): HA 4.395 4.395 4.567 -0.172 RESID 121 (T): C 173.569 173.569 173.872 -0.303 RESID 121 (T): CA 61.393 61.393 60.917 0.476 RESID 121 (T): CB 71.097 71.097 70.728 0.369 RESID 121 (T): H 8.689 8.689 8.630 0.059 RESID 122 (L): N 125.883 125.883 128.481 -2.598 RESID 122 (L): HA 4.541 4.541 4.631 -0.090 RESID 122 (L): C 176.974 176.974 177.315 -0.341 RESID 122 (L): CA 55.013 55.013 55.124 -0.111 RESID 122 (L): CB 42.365 42.365 41.817 0.548 RESID 122 (L): H 8.486 8.486 8.491 -0.005 RESID 123 (L): N 125.350 125.350 126.459 -1.109 RESID 123 (L): HA 4.361 4.361 4.380 -0.019 RESID 123 (L): C 177.665 177.665 177.919 -0.254 RESID 123 (L): CA 55.096 55.096 54.703 0.393 RESID 123 (L): CB 42.523 42.523 42.252 0.272 RESID 123 (L): H 8.409 8.409 8.756 -0.347 RESID 124 (G): N 110.271 110.271 106.268 4.003 RESID 124 (G): C 173.812 173.812 173.658 0.154 RESID 124 (G): CA 45.300 45.300 45.310 -0.010 RESID 124 (G): H 8.461 8.461 8.443 0.018 N HA C CA CB H RESID 81 (K): 4.265 0.096 -0.916 0.740 0.695 0.746 RESID 82 (V): -0.620 0.090 -0.751 -1.267 1.230 -0.322 RESID 83 (K): -1.683 -0.052 -0.383 0.731 2.754 -0.745 RESID 84 (Q): -2.962 0.276 0.220 -0.966 1.160 -0.028 RESID 85 (Y): 1.315 -0.349 -0.568 1.066 -0.998 -0.071 RESID 86 (K): 2.203 -0.132 -0.498 -0.293 -2.103 -0.915 RESID 87 (N): 4.544 -0.789 ----- 0.263 -0.278 0.049 RESID 88 (P): ----- 0.004 -0.230 -1.363 -0.158 ----- RESID 89 (H): 3.704 0.014 0.151 -1.257 -0.195 0.071 RESID 90 (T): -1.089 0.076 0.110 -1.156 -0.552 -1.126 RESID 91 (G): 1.102 ----- -0.868 0.578 ----- -0.028 RESID 92 (E): 0.390 -0.172 -0.708 0.109 1.554 0.001 RESID 93 (V): 2.029 0.070 0.986 -0.594 -0.005 -0.126 RESID 94 (I): 0.713 -0.189 0.243 -0.555 -0.560 -0.377 RESID 95 (E): 3.266 0.008 0.946 -0.664 -0.902 0.167 RESID 96 (T): 0.260 0.146 -0.755 0.184 -0.281 0.140 RESID 97 (K): 1.154 0.412 0.213 -0.774 0.437 0.168 RESID 98 (G): 4.209 ----- -0.512 0.539 ----- 0.536 RESID 99 (G): 0.547 ----- 0.207 1.338 ----- 0.482 RESID 100 (N): 0.944 0.210 0.123 -0.398 1.063 -0.032 RESID 101 (H): -2.481 -0.332 1.159 2.562 2.150 -0.169 RESID 102 (K): 0.430 0.057 1.043 1.161 1.035 0.079 RESID 103 (T): 5.275 -0.012 -0.882 -0.720 -0.257 1.410 RESID 104 (L): 0.195 -0.319 1.239 0.259 0.267 -0.695 RESID 105 (K): -1.919 0.054 1.094 0.285 0.116 0.192 RESID 106 (E): 2.625 0.155 0.989 -0.181 -0.363 -0.739 RESID 107 (W): 2.110 0.364 0.111 -0.317 0.533 1.090 RESID 108 (K): 0.622 -0.271 -0.802 1.239 0.621 0.272 RESID 109 (A): 0.291 0.018 -0.512 0.086 -0.179 -0.175 RESID 110 (K): 0.871 0.183 0.494 0.265 1.236 -0.412 RESID 111 (W): -0.257 ----- 0.397 ----- -0.430 0.648 RESID 112 (G): 3.567 ----- ----- -0.518 ----- -0.101 RESID 113 (P): ----- -0.180 0.017 1.203 0.050 ----- RESID 114 (E): -1.098 -0.085 1.252 0.316 -0.246 -0.227 RESID 115 (A): 0.788 -0.158 0.297 -0.079 -0.316 0.668 RESID 116 (V): -0.574 -0.435 0.455 -0.922 -0.147 -0.789 RESID 117 (E): -1.667 0.129 -0.152 -0.165 -0.301 -0.458 RESID 118 (S): 1.067 0.210 -0.574 0.120 0.625 -0.238 RESID 119 (W): 5.001 0.363 0.697 -0.668 -0.012 0.658 RESID 120 (A): 0.450 0.431 0.929 -0.092 0.434 -0.012 RESID 121 (T): 2.022 -0.172 -0.303 0.476 0.369 0.059 RESID 122 (L): -2.598 -0.090 -0.341 -0.111 0.548 -0.005 RESID 123 (L): -1.109 -0.019 -0.254 0.393 0.272 -0.347 RESID 124 (G): 4.003 ----- 0.154 -0.010 ----- 0.018 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 43 Average Difference: -1.044 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 49 Average Difference: -0.056 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.680 ppm Count: 43 Average Difference: -0.109 +/- 0.679 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 44 Average Difference: -0.012 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 40 Average Difference: -0.272 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 43 Average Difference: 0.017 +/- 0.512 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.301 1.898 RESID 80 (R): HA 4.352 4.352 4.394 -0.042 RESID 80 (R): C 176.133 176.133 175.445 0.688 RESID 80 (R): CA 56.024 56.024 55.903 0.121 RESID 80 (R): CB 31.318 31.318 30.921 0.397 RESID 80 (R): H 8.474 8.474 8.311 0.163 RESID 81 (K): N 123.340 123.340 120.100 3.240 RESID 81 (K): HA 4.375 4.375 4.509 -0.134 RESID 81 (K): C 175.934 175.934 174.955 0.979 RESID 81 (K): CA 56.097 56.097 55.405 0.692 RESID 81 (K): CB 33.467 33.467 35.611 -2.144 RESID 81 (K): H 8.434 8.434 7.670 0.764 RESID 82 (V): N 122.504 122.504 122.199 0.305 RESID 82 (V): HA 4.181 4.181 4.237 -0.056 RESID 82 (V): C 175.028 175.028 175.586 -0.558 RESID 82 (V): CA 62.287 62.287 62.577 -0.290 RESID 82 (V): CB 33.225 33.225 32.231 0.994 RESID 82 (V): H 8.295 8.295 8.570 -0.275 RESID 83 (K): N 126.205 126.205 126.371 -0.166 RESID 83 (K): HA 4.720 4.720 4.921 -0.201 RESID 83 (K): C 174.804 174.804 175.013 -0.209 RESID 83 (K): CA 55.623 55.623 54.687 0.936 RESID 83 (K): CB 35.848 35.848 34.007 1.841 RESID 83 (K): H 8.409 8.409 9.160 -0.751 RESID 84 (Q): N 122.833 122.833 125.096 -2.263 RESID 84 (Q): HA 5.347 5.347 5.123 0.224 RESID 84 (Q): C 174.848 174.848 174.706 0.142 RESID 84 (Q): CA 54.179 54.179 55.096 -0.917 RESID 84 (Q): CB 32.453 32.453 31.611 0.842 RESID 84 (Q): H 8.691 8.691 8.757 -0.066 RESID 85 (Y): N 124.308 124.308 122.312 1.996 RESID 85 (Y): HA 4.981 4.981 5.251 -0.270 RESID 85 (Y): C 174.405 174.405 174.829 -0.424 RESID 85 (Y): CA 57.565 57.565 56.654 0.911 RESID 85 (Y): CB 42.310 42.310 43.230 -0.920 RESID 85 (Y): H 9.414 9.414 9.482 -0.068 RESID 86 (K): N 123.322 123.322 121.453 1.869 RESID 86 (K): HA 5.130 5.130 5.254 -0.124 RESID 86 (K): C 174.008 174.008 174.505 -0.497 RESID 86 (K): CA 54.191 54.191 54.432 -0.241 RESID 86 (K): CB 34.184 34.184 36.224 -2.040 RESID 86 (K): H 7.767 7.767 8.674 -0.907 RESID 87 (N): N 127.360 127.360 122.871 4.489 RESID 87 (N): HA 3.187 3.187 3.954 -0.767 RESID 87 (N): CA 49.491 49.491 49.226 0.265 RESID 87 (N): CB 38.196 38.196 38.485 -0.289 RESID 87 (N): H 8.652 8.652 8.597 0.055 RESID 88 (P): HA 3.837 3.837 3.828 0.009 RESID 88 (P): C 176.904 176.904 177.127 -0.223 RESID 88 (P): CA 63.354 63.354 64.710 -1.355 RESID 88 (P): CB 31.139 31.139 31.290 -0.151 RESID 89 (H): N 118.285 118.285 114.421 3.864 RESID 89 (H): HA 4.218 4.218 4.259 -0.041 RESID 89 (H): C 176.783 176.783 176.644 0.139 RESID 89 (H): CA 56.813 56.813 57.860 -1.047 RESID 89 (H): CB 29.306 29.306 29.511 -0.204 RESID 89 (H): H 7.533 7.533 7.431 0.102 RESID 90 (T): N 105.838 105.838 106.210 -0.372 RESID 90 (T): HA 4.449 4.449 4.453 -0.004 RESID 90 (T): C 176.027 176.027 175.901 0.126 RESID 90 (T): CA 60.832 60.832 61.859 -1.027 RESID 90 (T): CB 70.865 70.865 71.156 -0.292 RESID 90 (T): H 6.580 6.580 7.646 -1.066 RESID 91 (G): N 112.580 112.580 111.004 1.576 RESID 91 (G): C 173.576 173.576 174.540 -0.964 RESID 91 (G): CA 45.465 45.465 44.835 0.630 RESID 91 (G): H 8.118 8.118 8.166 -0.048 RESID 92 (E): N 121.238 121.238 120.923 0.315 RESID 92 (E): HA 4.164 4.164 4.308 -0.144 RESID 92 (E): C 174.703 174.703 175.406 -0.703 RESID 92 (E): CA 57.366 57.366 57.335 0.031 RESID 92 (E): CB 32.374 32.374 30.761 1.613 RESID 92 (E): H 7.558 7.558 7.549 0.009 RESID 93 (V): N 123.143 123.143 121.242 1.901 RESID 93 (V): HA 5.376 5.376 5.305 0.071 RESID 93 (V): C 176.758 176.758 175.787 0.971 RESID 93 (V): CA 60.860 60.860 61.425 -0.565 RESID 93 (V): CB 34.620 34.620 34.611 0.009 RESID 93 (V): H 8.448 8.448 8.563 -0.115 RESID 94 (I): N 123.123 123.123 122.439 0.684 RESID 94 (I): HA 4.721 4.721 4.899 -0.178 RESID 94 (I): C 174.281 174.281 174.027 0.254 RESID 94 (I): CA 59.235 59.235 59.729 -0.494 RESID 94 (I): CB 41.899 41.899 42.436 -0.537 RESID 94 (I): H 8.906 8.906 9.291 -0.385 RESID 95 (E): N 124.172 124.172 121.175 2.997 RESID 95 (E): HA 5.387 5.387 5.389 -0.002 RESID 95 (E): C 175.971 175.971 175.065 0.906 RESID 95 (E): CA 54.679 54.679 55.173 -0.494 RESID 95 (E): CB 32.274 32.274 33.174 -0.900 RESID 95 (E): H 8.562 8.562 8.412 0.150 RESID 96 (T): N 115.945 115.945 115.708 0.237 RESID 96 (T): HA 4.803 4.803 4.647 0.156 RESID 96 (T): C 173.196 173.196 173.703 -0.507 RESID 96 (T): CA 60.160 60.160 60.347 -0.187 RESID 96 (T): CB 69.962 69.962 70.796 -0.834 RESID 96 (T): H 8.880 8.880 8.783 0.097 RESID 97 (K): N 125.018 125.018 123.920 1.098 RESID 97 (K): HA 4.717 4.717 4.469 0.248 RESID 97 (K): C 176.865 176.865 176.975 -0.110 RESID 97 (K): CA 56.481 56.481 56.791 -0.310 RESID 97 (K): CB 33.226 33.226 32.796 0.430 RESID 97 (K): H 8.791 8.791 8.515 0.276 RESID 98 (G): N 110.685 110.685 106.897 3.788 RESID 98 (G): C 174.664 174.664 175.287 -0.623 RESID 98 (G): CA 45.314 45.314 44.795 0.519 RESID 98 (G): H 8.563 8.563 7.980 0.583 RESID 99 (G): N 108.582 108.582 108.071 0.511 RESID 99 (G): C 174.357 174.357 174.150 0.207 RESID 99 (G): CA 45.323 45.323 43.999 1.324 RESID 99 (G): H 8.448 8.448 8.028 0.420 RESID 100 (N): N 119.762 119.762 118.814 0.948 RESID 100 (N): HA 4.722 4.722 4.515 0.207 RESID 100 (N): C 174.556 174.556 174.447 0.109 RESID 100 (N): CA 52.964 52.964 53.289 -0.325 RESID 100 (N): CB 38.521 38.521 37.465 1.056 RESID 100 (N): H 8.434 8.434 8.463 -0.029 RESID 101 (H): N 123.978 123.978 126.985 -3.007 RESID 101 (H): HA 4.326 4.326 4.616 -0.290 RESID 101 (H): C 176.443 176.443 175.561 0.882 RESID 101 (H): CA 57.774 57.774 55.281 2.493 RESID 101 (H): CB 32.692 32.692 30.413 2.279 RESID 101 (H): H 7.876 7.876 8.072 -0.197 RESID 102 (K): N 128.495 128.495 127.417 1.078 RESID 102 (K): HA 3.891 3.891 3.871 0.020 RESID 102 (K): C 178.607 178.607 177.727 0.880 RESID 102 (K): CA 60.396 60.396 59.462 0.933 RESID 102 (K): CB 32.652 32.652 31.761 0.891 RESID 102 (K): H 8.653 8.653 8.496 0.157 RESID 103 (T): N 119.551 119.551 114.435 5.116 RESID 103 (T): HA 3.863 3.863 3.905 -0.042 RESID 103 (T): C 175.324 175.324 176.392 -1.068 RESID 103 (T): CA 66.068 66.068 65.671 0.397 RESID 103 (T): CB 67.815 67.815 68.118 -0.303 RESID 103 (T): H 9.160 9.160 7.735 1.425 RESID 104 (L): N 122.074 122.074 122.443 -0.369 RESID 104 (L): HA 3.388 3.388 3.701 -0.313 RESID 104 (L): C 178.813 178.813 177.694 1.119 RESID 104 (L): CA 57.818 57.818 57.535 0.283 RESID 104 (L): CB 41.881 41.881 41.593 0.288 RESID 104 (L): H 7.367 7.367 8.120 -0.753 RESID 105 (K): N 117.865 117.865 119.669 -1.804 RESID 105 (K): HA 3.849 3.849 3.787 0.062 RESID 105 (K): C 179.817 179.817 178.711 1.106 RESID 105 (K): CA 60.391 60.391 60.111 0.280 RESID 105 (K): CB 32.261 32.261 32.138 0.123 RESID 105 (K): H 7.849 7.849 7.561 0.288 RESID 106 (E): N 121.870 121.870 119.260 2.610 RESID 106 (E): HA 4.162 4.162 4.014 0.148 RESID 106 (E): C 180.218 180.218 179.264 0.954 RESID 106 (E): CA 59.431 59.431 59.607 -0.176 RESID 106 (E): CB 29.164 29.164 29.523 -0.359 RESID 106 (E): H 7.648 7.648 8.248 -0.600 RESID 107 (W): N 121.657 121.657 119.510 2.147 RESID 107 (W): HA 5.116 5.116 4.774 0.342 RESID 107 (W): C 179.165 179.165 179.044 0.121 RESID 107 (W): CA 58.579 58.579 58.837 -0.258 RESID 107 (W): CB 29.541 29.541 28.988 0.553 RESID 107 (W): H 8.982 8.982 7.911 1.071 RESID 108 (K): N 120.169 120.169 119.588 0.581 RESID 108 (K): HA 3.713 3.713 3.976 -0.263 RESID 108 (K): C 178.751 178.751 179.513 -0.762 RESID 108 (K): CA 60.859 60.859 59.680 1.179 RESID 108 (K): CB 32.750 32.750 32.119 0.631 RESID 108 (K): H 8.818 8.818 8.515 0.303 RESID 109 (A): N 121.907 121.907 121.420 0.487 RESID 109 (A): HA 4.149 4.149 4.138 0.011 RESID 109 (A): C 178.566 178.566 179.113 -0.547 RESID 109 (A): CA 54.564 54.564 54.477 0.087 RESID 109 (A): CB 18.198 18.198 18.386 -0.188 RESID 109 (A): H 7.837 7.837 8.014 -0.177 RESID 110 (K): N 117.920 117.920 117.085 0.835 RESID 110 (K): HA 3.986 3.986 3.834 0.152 RESID 110 (K): C 177.690 177.690 177.210 0.480 RESID 110 (K): CA 58.485 58.485 58.239 0.247 RESID 110 (K): CB 33.449 33.449 32.347 1.102 RESID 110 (K): H 7.507 7.507 7.928 -0.421 RESID 111 (W): N 116.600 116.600 116.978 -0.378 RESID 111 (W): C 176.424 176.424 176.037 0.387 RESID 111 (W): CB 30.375 30.375 30.824 -0.449 RESID 111 (W): H 8.664 8.664 8.056 0.608 RESID 112 (G): N 111.111 111.111 107.612 3.499 RESID 112 (G): CA 43.957 43.957 44.491 -0.534 RESID 112 (G): H 7.520 7.520 7.655 -0.135 RESID 113 (P): HA 3.970 3.970 4.157 -0.187 RESID 113 (P): C 178.341 178.341 178.418 -0.077 RESID 113 (P): CA 65.860 65.860 64.737 1.123 RESID 113 (P): CB 32.106 32.106 32.161 -0.055 RESID 114 (E): N 118.156 118.156 119.227 -1.071 RESID 114 (E): HA 3.955 3.955 3.993 -0.038 RESID 114 (E): C 179.645 179.645 178.370 1.275 RESID 114 (E): CA 59.912 59.912 60.035 -0.123 RESID 114 (E): CB 28.713 28.713 28.816 -0.103 RESID 114 (E): H 8.440 8.440 8.702 -0.262 RESID 115 (A): N 123.599 123.599 123.149 0.450 RESID 115 (A): HA 3.933 3.933 4.110 -0.177 RESID 115 (A): C 179.579 179.579 179.405 0.174 RESID 115 (A): CA 54.530 54.530 54.728 -0.198 RESID 115 (A): CB 17.863 17.863 18.130 -0.267 RESID 115 (A): H 8.156 8.156 7.564 0.592 RESID 116 (V): N 116.701 116.701 117.358 -0.657 RESID 116 (V): HA 1.925 1.925 2.289 -0.364 RESID 116 (V): C 178.521 178.521 178.157 0.364 RESID 116 (V): CA 64.945 64.945 65.955 -1.010 RESID 116 (V): CB 31.321 31.321 31.504 -0.183 RESID 116 (V): H 7.088 7.088 7.855 -0.767 RESID 117 (E): N 116.601 116.601 119.133 -2.532 RESID 117 (E): HA 4.435 4.435 4.279 0.156 RESID 117 (E): C 179.423 179.423 179.530 -0.107 RESID 117 (E): CA 58.707 58.707 59.199 -0.492 RESID 117 (E): CB 28.664 28.664 29.394 -0.730 RESID 117 (E): H 7.863 7.863 8.367 -0.504 RESID 118 (S): N 116.178 116.178 115.022 1.156 RESID 118 (S): HA 4.539 4.539 4.392 0.147 RESID 118 (S): C 175.218 175.218 175.205 0.013 RESID 118 (S): CA 60.573 60.573 60.806 -0.233 RESID 118 (S): CB 63.655 63.655 62.928 0.727 RESID 118 (S): H 7.570 7.570 7.810 -0.240 RESID 119 (W): N 124.614 124.614 119.561 5.053 RESID 119 (W): HA 5.021 5.021 4.612 0.409 RESID 119 (W): C 176.759 176.759 176.247 0.512 RESID 119 (W): CA 54.810 54.810 55.339 -0.529 RESID 119 (W): CB 28.687 28.687 28.538 0.149 RESID 119 (W): H 7.927 7.927 7.449 0.478 RESID 120 (A): N 122.821 122.821 122.280 0.541 RESID 120 (A): HA 4.761 4.761 4.303 0.458 RESID 120 (A): C 178.400 178.400 177.410 0.990 RESID 120 (A): CA 51.775 51.775 51.772 0.003 RESID 120 (A): CB 19.824 19.824 19.306 0.518 RESID 120 (A): H 7.304 7.304 7.195 0.109 RESID 121 (T): N 116.811 116.811 115.304 1.507 RESID 121 (T): HA 4.395 4.395 4.606 -0.211 RESID 121 (T): C 173.569 173.569 174.176 -0.607 RESID 121 (T): CA 61.393 61.393 60.499 0.894 RESID 121 (T): CB 71.097 71.097 70.729 0.368 RESID 121 (T): H 8.689 8.689 8.678 0.011 RESID 122 (L): N 125.883 125.883 128.411 -2.528 RESID 122 (L): HA 4.541 4.541 4.643 -0.102 RESID 122 (L): C 176.974 176.974 176.998 -0.024 RESID 122 (L): CA 55.013 55.013 55.558 -0.545 RESID 122 (L): CB 42.365 42.365 42.246 0.119 RESID 122 (L): H 8.486 8.486 8.694 -0.208 RESID 123 (L): N 125.350 125.350 124.559 0.791 RESID 123 (L): HA 4.361 4.361 4.760 -0.399 RESID 123 (L): C 177.665 177.665 177.192 0.473 RESID 123 (L): CA 55.096 55.096 54.113 0.983 RESID 123 (L): CB 42.523 42.523 43.076 -0.553 RESID 123 (L): H 8.409 8.409 8.728 -0.319 RESID 124 (G): N 110.271 110.271 106.941 3.330 RESID 124 (G): C 173.812 173.812 172.786 1.026 RESID 124 (G): CA 45.300 45.300 45.012 0.288 RESID 124 (G): H 8.461 8.461 8.177 0.284 N HA C CA CB H RESID 81 (K): 3.240 -0.134 0.979 0.692 -2.144 0.764 RESID 82 (V): 0.305 -0.056 -0.558 -0.290 0.994 -0.275 RESID 83 (K): -0.166 -0.201 -0.209 0.936 1.841 -0.751 RESID 84 (Q): -2.263 0.224 0.142 -0.917 0.842 -0.066 RESID 85 (Y): 1.996 -0.270 -0.424 0.911 -0.920 -0.068 RESID 86 (K): 1.869 -0.124 -0.497 -0.241 -2.040 -0.907 RESID 87 (N): 4.489 -0.767 ----- 0.265 -0.289 0.055 RESID 88 (P): ----- 0.009 -0.223 -1.355 -0.151 ----- RESID 89 (H): 3.864 -0.041 0.139 -1.047 -0.204 0.102 RESID 90 (T): -0.372 -0.004 0.126 -1.027 -0.292 -1.066 RESID 91 (G): 1.576 ----- -0.964 0.630 ----- -0.048 RESID 92 (E): 0.315 -0.144 -0.703 0.031 1.613 0.009 RESID 93 (V): 1.901 0.071 0.971 -0.565 0.009 -0.115 RESID 94 (I): 0.684 -0.178 0.254 -0.494 -0.537 -0.385 RESID 95 (E): 2.997 -0.002 0.906 -0.494 -0.900 0.150 RESID 96 (T): 0.237 0.156 -0.507 -0.187 -0.834 0.097 RESID 97 (K): 1.098 0.248 -0.110 -0.310 0.430 0.276 RESID 98 (G): 3.788 ----- -0.623 0.519 ----- 0.583 RESID 99 (G): 0.511 ----- 0.207 1.324 ----- 0.420 RESID 100 (N): 0.948 0.207 0.109 -0.325 1.056 -0.029 RESID 101 (H): -3.007 -0.290 0.882 2.493 2.279 -0.197 RESID 102 (K): 1.078 0.020 0.880 0.933 0.891 0.157 RESID 103 (T): 5.116 -0.042 -1.068 0.397 -0.303 1.425 RESID 104 (L): -0.369 -0.313 1.119 0.283 0.288 -0.753 RESID 105 (K): -1.804 0.062 1.106 0.280 0.123 0.288 RESID 106 (E): 2.610 0.148 0.954 -0.176 -0.359 -0.600 RESID 107 (W): 2.147 0.342 0.121 -0.258 0.553 1.071 RESID 108 (K): 0.581 -0.263 -0.762 1.179 0.631 0.303 RESID 109 (A): 0.487 0.011 -0.547 0.087 -0.188 -0.177 RESID 110 (K): 0.835 0.152 0.480 0.247 1.102 -0.421 RESID 111 (W): -0.378 ----- 0.387 ----- -0.449 0.608 RESID 112 (G): 3.499 ----- ----- -0.534 ----- -0.135 RESID 113 (P): ----- -0.187 -0.077 1.123 -0.055 ----- RESID 114 (E): -1.071 -0.038 1.275 -0.123 -0.103 -0.262 RESID 115 (A): 0.450 -0.177 0.174 -0.198 -0.267 0.592 RESID 116 (V): -0.657 -0.364 0.364 -1.010 -0.183 -0.767 RESID 117 (E): -2.532 0.156 -0.107 -0.492 -0.730 -0.504 RESID 118 (S): 1.156 0.147 0.013 -0.233 0.727 -0.240 RESID 119 (W): 5.053 0.409 0.512 -0.529 0.149 0.478 RESID 120 (A): 0.541 0.458 0.990 0.003 0.518 0.109 RESID 121 (T): 1.507 -0.211 -0.607 0.894 0.368 0.011 RESID 122 (L): -2.528 -0.102 -0.024 -0.545 0.119 -0.208 RESID 123 (L): 0.791 -0.399 0.473 0.983 -0.553 -0.319 RESID 124 (G): 3.330 ----- 1.026 0.288 ----- 0.284 DATA CS_STAT_INFO N RMS: 2.236 ppm Count: 43 Average Difference: -1.064 +/- 1.990 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 49 Average Difference: -0.015 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.653 ppm Count: 43 Average Difference: -0.169 +/- 0.638 ppm DATA CS_STAT_INFO CA RMS: 0.754 ppm Count: 44 Average Difference: -0.074 +/- 0.759 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 40 Average Difference: -0.086 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 43 Average Difference: 0.008 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.713 1.486 RESID 80 (R): HA 4.352 4.352 4.322 0.030 RESID 80 (R): C 176.133 176.133 175.845 0.288 RESID 80 (R): CA 56.024 56.024 55.871 0.153 RESID 80 (R): CB 31.318 31.318 30.638 0.680 RESID 80 (R): H 8.474 8.474 8.391 0.083 RESID 81 (K): N 123.340 123.340 120.009 3.331 RESID 81 (K): HA 4.375 4.375 4.265 0.110 RESID 81 (K): C 175.934 175.934 176.932 -0.998 RESID 81 (K): CA 56.097 56.097 56.087 0.010 RESID 81 (K): CB 33.467 33.467 32.809 0.658 RESID 81 (K): H 8.434 8.434 7.490 0.944 RESID 82 (V): N 122.504 122.504 122.939 -0.435 RESID 82 (V): HA 4.181 4.181 4.150 0.031 RESID 82 (V): C 175.028 175.028 176.049 -1.021 RESID 82 (V): CA 62.287 62.287 63.402 -1.115 RESID 82 (V): CB 33.225 33.225 31.709 1.516 RESID 82 (V): H 8.295 8.295 8.339 -0.044 RESID 83 (K): N 126.205 126.205 127.378 -1.173 RESID 83 (K): HA 4.720 4.720 4.829 -0.109 RESID 83 (K): C 174.804 174.804 175.335 -0.531 RESID 83 (K): CA 55.623 55.623 54.914 0.709 RESID 83 (K): CB 35.848 35.848 33.470 2.378 RESID 83 (K): H 8.409 8.409 9.149 -0.740 RESID 84 (Q): N 122.833 122.833 125.736 -2.903 RESID 84 (Q): HA 5.347 5.347 5.060 0.287 RESID 84 (Q): C 174.848 174.848 174.635 0.213 RESID 84 (Q): CA 54.179 54.179 55.147 -0.968 RESID 84 (Q): CB 32.453 32.453 31.315 1.138 RESID 84 (Q): H 8.691 8.691 8.765 -0.074 RESID 85 (Y): N 124.308 124.308 123.188 1.120 RESID 85 (Y): HA 4.981 4.981 5.213 -0.232 RESID 85 (Y): C 174.405 174.405 174.791 -0.386 RESID 85 (Y): CA 57.565 57.565 56.667 0.898 RESID 85 (Y): CB 42.310 42.310 43.242 -0.932 RESID 85 (Y): H 9.414 9.414 9.464 -0.050 RESID 86 (K): N 123.322 123.322 121.723 1.599 RESID 86 (K): HA 5.130 5.130 5.171 -0.041 RESID 86 (K): C 174.008 174.008 174.566 -0.558 RESID 86 (K): CA 54.191 54.191 54.546 -0.355 RESID 86 (K): CB 34.184 34.184 35.982 -1.798 RESID 86 (K): H 7.767 7.767 8.695 -0.928 RESID 87 (N): N 127.360 127.360 123.382 3.978 RESID 87 (N): HA 3.187 3.187 3.834 -0.647 RESID 87 (N): CA 49.491 49.491 48.927 0.564 RESID 87 (N): CB 38.196 38.196 38.465 -0.269 RESID 87 (N): H 8.652 8.652 8.536 0.116 RESID 88 (P): HA 3.837 3.837 4.000 -0.163 RESID 88 (P): C 176.904 176.904 177.204 -0.300 RESID 88 (P): CA 63.354 63.354 64.208 -0.854 RESID 88 (P): CB 31.139 31.139 31.220 -0.080 RESID 89 (H): N 118.285 118.285 116.705 1.580 RESID 89 (H): HA 4.218 4.218 4.317 -0.099 RESID 89 (H): C 176.783 176.783 176.579 0.204 RESID 89 (H): CA 56.813 56.813 57.989 -1.176 RESID 89 (H): CB 29.306 29.306 29.519 -0.213 RESID 89 (H): H 7.533 7.533 7.404 0.129 RESID 90 (T): N 105.838 105.838 107.184 -1.346 RESID 90 (T): HA 4.449 4.449 4.390 0.059 RESID 90 (T): C 176.027 176.027 175.960 0.067 RESID 90 (T): CA 60.832 60.832 61.986 -1.155 RESID 90 (T): CB 70.865 70.865 71.576 -0.711 RESID 90 (T): H 6.580 6.580 7.703 -1.123 RESID 91 (G): N 112.580 112.580 111.406 1.174 RESID 91 (G): C 173.576 173.576 174.384 -0.808 RESID 91 (G): CA 45.465 45.465 44.801 0.664 RESID 91 (G): H 8.118 8.118 8.160 -0.042 RESID 92 (E): N 121.238 121.238 121.337 -0.099 RESID 92 (E): HA 4.164 4.164 4.351 -0.187 RESID 92 (E): C 174.703 174.703 175.615 -0.912 RESID 92 (E): CA 57.366 57.366 57.413 -0.047 RESID 92 (E): CB 32.374 32.374 30.957 1.417 RESID 92 (E): H 7.558 7.558 7.578 -0.020 RESID 93 (V): N 123.143 123.143 121.399 1.744 RESID 93 (V): HA 5.376 5.376 5.317 0.059 RESID 93 (V): C 176.758 176.758 175.820 0.938 RESID 93 (V): CA 60.860 60.860 61.007 -0.147 RESID 93 (V): CB 34.620 34.620 34.487 0.133 RESID 93 (V): H 8.448 8.448 8.536 -0.088 RESID 94 (I): N 123.123 123.123 122.664 0.459 RESID 94 (I): HA 4.721 4.721 4.883 -0.162 RESID 94 (I): C 174.281 174.281 173.985 0.296 RESID 94 (I): CA 59.235 59.235 59.630 -0.395 RESID 94 (I): CB 41.899 41.899 42.264 -0.365 RESID 94 (I): H 8.906 8.906 9.339 -0.433 RESID 95 (E): N 124.172 124.172 121.841 2.331 RESID 95 (E): HA 5.387 5.387 5.245 0.142 RESID 95 (E): C 175.971 175.971 175.180 0.791 RESID 95 (E): CA 54.679 54.679 55.507 -0.828 RESID 95 (E): CB 32.274 32.274 33.043 -0.769 RESID 95 (E): H 8.562 8.562 8.495 0.067 RESID 96 (T): N 115.945 115.945 116.762 -0.817 RESID 96 (T): HA 4.803 4.803 4.697 0.106 RESID 96 (T): C 173.196 173.196 173.671 -0.475 RESID 96 (T): CA 60.160 60.160 59.956 0.204 RESID 96 (T): CB 69.962 69.962 69.875 0.087 RESID 96 (T): H 8.880 8.880 8.887 -0.007 RESID 97 (K): N 125.018 125.018 123.970 1.048 RESID 97 (K): HA 4.717 4.717 4.330 0.387 RESID 97 (K): C 176.865 176.865 176.706 0.159 RESID 97 (K): CA 56.481 56.481 57.089 -0.608 RESID 97 (K): CB 33.226 33.226 32.800 0.426 RESID 97 (K): H 8.791 8.791 8.611 0.180 RESID 98 (G): N 110.685 110.685 106.519 4.166 RESID 98 (G): C 174.664 174.664 175.225 -0.561 RESID 98 (G): CA 45.314 45.314 44.747 0.567 RESID 98 (G): H 8.563 8.563 8.014 0.549 RESID 99 (G): N 108.582 108.582 108.061 0.521 RESID 99 (G): C 174.357 174.357 174.149 0.208 RESID 99 (G): CA 45.323 45.323 43.993 1.330 RESID 99 (G): H 8.448 8.448 7.960 0.488 RESID 100 (N): N 119.762 119.762 118.841 0.921 RESID 100 (N): HA 4.722 4.722 4.515 0.207 RESID 100 (N): C 174.556 174.556 174.429 0.127 RESID 100 (N): CA 52.964 52.964 53.329 -0.365 RESID 100 (N): CB 38.521 38.521 37.446 1.075 RESID 100 (N): H 8.434 8.434 8.463 -0.029 RESID 101 (H): N 123.978 123.978 126.509 -2.531 RESID 101 (H): HA 4.326 4.326 4.710 -0.384 RESID 101 (H): C 176.443 176.443 175.040 1.403 RESID 101 (H): CA 57.774 57.774 55.176 2.598 RESID 101 (H): CB 32.692 32.692 30.476 2.216 RESID 101 (H): H 7.876 7.876 8.190 -0.314 RESID 102 (K): N 128.495 128.495 128.047 0.448 RESID 102 (K): HA 3.891 3.891 3.827 0.064 RESID 102 (K): C 178.607 178.607 177.499 1.108 RESID 102 (K): CA 60.396 60.396 59.246 1.150 RESID 102 (K): CB 32.652 32.652 31.627 1.025 RESID 102 (K): H 8.653 8.653 8.578 0.075 RESID 103 (T): N 119.551 119.551 114.068 5.483 RESID 103 (T): HA 3.863 3.863 3.849 0.014 RESID 103 (T): C 175.324 175.324 176.148 -0.824 RESID 103 (T): CA 66.068 66.068 66.557 -0.489 RESID 103 (T): CB 67.815 67.815 68.046 -0.231 RESID 103 (T): H 9.160 9.160 7.733 1.427 RESID 104 (L): N 122.074 122.074 121.986 0.088 RESID 104 (L): HA 3.388 3.388 3.732 -0.344 RESID 104 (L): C 178.813 178.813 177.567 1.246 RESID 104 (L): CA 57.818 57.818 57.532 0.286 RESID 104 (L): CB 41.881 41.881 41.563 0.318 RESID 104 (L): H 7.367 7.367 8.191 -0.824 RESID 105 (K): N 117.865 117.865 119.717 -1.852 RESID 105 (K): HA 3.849 3.849 3.797 0.052 RESID 105 (K): C 179.817 179.817 178.732 1.085 RESID 105 (K): CA 60.391 60.391 60.081 0.310 RESID 105 (K): CB 32.261 32.261 32.135 0.126 RESID 105 (K): H 7.849 7.849 7.494 0.355 RESID 106 (E): N 121.870 121.870 119.094 2.776 RESID 106 (E): HA 4.162 4.162 4.050 0.112 RESID 106 (E): C 180.218 180.218 179.401 0.817 RESID 106 (E): CA 59.431 59.431 59.606 -0.175 RESID 106 (E): CB 29.164 29.164 29.537 -0.373 RESID 106 (E): H 7.648 7.648 8.390 -0.742 RESID 107 (W): N 121.657 121.657 119.542 2.115 RESID 107 (W): HA 5.116 5.116 4.906 0.210 RESID 107 (W): C 179.165 179.165 178.989 0.176 RESID 107 (W): CA 58.579 58.579 58.689 -0.110 RESID 107 (W): CB 29.541 29.541 29.001 0.540 RESID 107 (W): H 8.982 8.982 7.753 1.229 RESID 108 (K): N 120.169 120.169 119.705 0.464 RESID 108 (K): HA 3.713 3.713 3.975 -0.262 RESID 108 (K): C 178.751 178.751 179.611 -0.860 RESID 108 (K): CA 60.859 60.859 59.668 1.191 RESID 108 (K): CB 32.750 32.750 32.127 0.623 RESID 108 (K): H 8.818 8.818 8.492 0.326 RESID 109 (A): N 121.907 121.907 121.131 0.776 RESID 109 (A): HA 4.149 4.149 4.175 -0.026 RESID 109 (A): C 178.566 178.566 179.060 -0.494 RESID 109 (A): CA 54.564 54.564 54.525 0.039 RESID 109 (A): CB 18.198 18.198 18.512 -0.314 RESID 109 (A): H 7.837 7.837 8.103 -0.266 RESID 110 (K): N 117.920 117.920 116.267 1.653 RESID 110 (K): HA 3.986 3.986 4.064 -0.078 RESID 110 (K): C 177.690 177.690 176.868 0.822 RESID 110 (K): CA 58.485 58.485 57.705 0.780 RESID 110 (K): CB 33.449 33.449 33.177 0.272 RESID 110 (K): H 7.507 7.507 7.867 -0.360 RESID 111 (W): N 116.600 116.600 118.335 -1.735 RESID 111 (W): C 176.424 176.424 175.969 0.455 RESID 111 (W): CB 30.375 30.375 31.156 -0.781 RESID 111 (W): H 8.664 8.664 8.250 0.414 RESID 112 (G): N 111.111 111.111 107.395 3.716 RESID 112 (G): CA 43.957 43.957 44.488 -0.531 RESID 112 (G): H 7.520 7.520 7.589 -0.069 RESID 113 (P): HA 3.970 3.970 4.160 -0.190 RESID 113 (P): C 178.341 178.341 178.411 -0.070 RESID 113 (P): CA 65.860 65.860 64.749 1.111 RESID 113 (P): CB 32.106 32.106 32.173 -0.067 RESID 114 (E): N 118.156 118.156 119.190 -1.034 RESID 114 (E): HA 3.955 3.955 3.985 -0.030 RESID 114 (E): C 179.645 179.645 178.206 1.439 RESID 114 (E): CA 59.912 59.912 59.968 -0.056 RESID 114 (E): CB 28.713 28.713 28.764 -0.051 RESID 114 (E): H 8.440 8.440 8.756 -0.316 RESID 115 (A): N 123.599 123.599 123.094 0.505 RESID 115 (A): HA 3.933 3.933 4.115 -0.182 RESID 115 (A): C 179.579 179.579 179.426 0.153 RESID 115 (A): CA 54.530 54.530 54.761 -0.231 RESID 115 (A): CB 17.863 17.863 18.060 -0.197 RESID 115 (A): H 8.156 8.156 7.958 0.198 RESID 116 (V): N 116.701 116.701 117.122 -0.421 RESID 116 (V): HA 1.925 1.925 2.310 -0.385 RESID 116 (V): C 178.521 178.521 178.183 0.338 RESID 116 (V): CA 64.945 64.945 66.020 -1.075 RESID 116 (V): CB 31.321 31.321 30.790 0.531 RESID 116 (V): H 7.088 7.088 7.851 -0.763 RESID 117 (E): N 116.601 116.601 119.485 -2.884 RESID 117 (E): HA 4.435 4.435 4.279 0.156 RESID 117 (E): C 179.423 179.423 179.363 0.060 RESID 117 (E): CA 58.707 58.707 59.102 -0.395 RESID 117 (E): CB 28.664 28.664 29.311 -0.647 RESID 117 (E): H 7.863 7.863 8.476 -0.613 RESID 118 (S): N 116.178 116.178 114.563 1.615 RESID 118 (S): HA 4.539 4.539 4.410 0.129 RESID 118 (S): C 175.218 175.218 175.320 -0.102 RESID 118 (S): CA 60.573 60.573 60.696 -0.123 RESID 118 (S): CB 63.655 63.655 63.024 0.631 RESID 118 (S): H 7.570 7.570 7.740 -0.170 RESID 119 (W): N 124.614 124.614 119.771 4.843 RESID 119 (W): HA 5.021 5.021 4.592 0.429 RESID 119 (W): C 176.759 176.759 176.303 0.456 RESID 119 (W): CA 54.810 54.810 55.347 -0.537 RESID 119 (W): CB 28.687 28.687 28.653 0.034 RESID 119 (W): H 7.927 7.927 7.402 0.525 RESID 120 (A): N 122.821 122.821 122.365 0.456 RESID 120 (A): HA 4.761 4.761 4.242 0.519 RESID 120 (A): C 178.400 178.400 177.488 0.912 RESID 120 (A): CA 51.775 51.775 51.918 -0.143 RESID 120 (A): CB 19.824 19.824 19.251 0.573 RESID 120 (A): H 7.304 7.304 7.123 0.181 RESID 121 (T): N 116.811 116.811 114.980 1.831 RESID 121 (T): HA 4.395 4.395 4.594 -0.199 RESID 121 (T): C 173.569 173.569 174.092 -0.523 RESID 121 (T): CA 61.393 61.393 60.481 0.912 RESID 121 (T): CB 71.097 71.097 70.825 0.272 RESID 121 (T): H 8.689 8.689 8.656 0.033 RESID 122 (L): N 125.883 125.883 128.374 -2.491 RESID 122 (L): HA 4.541 4.541 4.614 -0.073 RESID 122 (L): C 176.974 176.974 177.342 -0.368 RESID 122 (L): CA 55.013 55.013 55.105 -0.092 RESID 122 (L): CB 42.365 42.365 42.026 0.339 RESID 122 (L): H 8.486 8.486 8.532 -0.046 RESID 123 (L): N 125.350 125.350 126.589 -1.239 RESID 123 (L): HA 4.361 4.361 4.497 -0.136 RESID 123 (L): C 177.665 177.665 178.165 -0.500 RESID 123 (L): CA 55.096 55.096 54.898 0.198 RESID 123 (L): CB 42.523 42.523 42.540 -0.017 RESID 123 (L): H 8.409 8.409 8.724 -0.315 RESID 124 (G): N 110.271 110.271 105.376 4.895 RESID 124 (G): C 173.812 173.812 173.397 0.415 RESID 124 (G): CA 45.300 45.300 45.250 0.050 RESID 124 (G): H 8.461 8.461 8.625 -0.164 N HA C CA CB H RESID 81 (K): 3.331 0.110 -0.998 0.010 0.658 0.944 RESID 82 (V): -0.435 0.031 -1.021 -1.115 1.516 -0.044 RESID 83 (K): -1.173 -0.109 -0.531 0.709 2.378 -0.740 RESID 84 (Q): -2.903 0.287 0.213 -0.968 1.138 -0.074 RESID 85 (Y): 1.120 -0.232 -0.386 0.898 -0.932 -0.050 RESID 86 (K): 1.599 -0.041 -0.558 -0.355 -1.798 -0.928 RESID 87 (N): 3.978 -0.647 ----- 0.564 -0.269 0.116 RESID 88 (P): ----- -0.163 -0.300 -0.854 -0.080 ----- RESID 89 (H): 1.580 -0.099 0.204 -1.176 -0.213 0.129 RESID 90 (T): -1.346 0.059 0.067 -1.155 -0.711 -1.123 RESID 91 (G): 1.174 ----- -0.808 0.664 ----- -0.042 RESID 92 (E): -0.099 -0.187 -0.912 -0.047 1.417 -0.020 RESID 93 (V): 1.744 0.059 0.938 -0.147 0.133 -0.088 RESID 94 (I): 0.459 -0.162 0.296 -0.395 -0.365 -0.433 RESID 95 (E): 2.331 0.142 0.791 -0.828 -0.769 0.067 RESID 96 (T): -0.817 0.106 -0.475 0.204 0.087 -0.007 RESID 97 (K): 1.048 0.387 0.159 -0.608 0.426 0.180 RESID 98 (G): 4.166 ----- -0.561 0.567 ----- 0.549 RESID 99 (G): 0.521 ----- 0.208 1.330 ----- 0.488 RESID 100 (N): 0.921 0.207 0.127 -0.365 1.075 -0.029 RESID 101 (H): -2.531 -0.384 1.403 2.598 2.216 -0.314 RESID 102 (K): 0.448 0.064 1.108 1.150 1.025 0.075 RESID 103 (T): 5.483 0.014 -0.824 -0.489 -0.231 1.427 RESID 104 (L): 0.088 -0.344 1.246 0.286 0.318 -0.824 RESID 105 (K): -1.852 0.052 1.085 0.310 0.126 0.355 RESID 106 (E): 2.776 0.112 0.817 -0.175 -0.373 -0.742 RESID 107 (W): 2.115 0.210 0.176 -0.110 0.540 1.229 RESID 108 (K): 0.464 -0.262 -0.860 1.191 0.623 0.326 RESID 109 (A): 0.776 -0.026 -0.494 0.039 -0.314 -0.266 RESID 110 (K): 1.653 -0.078 0.822 0.780 0.272 -0.360 RESID 111 (W): -1.735 ----- 0.455 ----- -0.781 0.414 RESID 112 (G): 3.716 ----- ----- -0.531 ----- -0.069 RESID 113 (P): ----- -0.190 -0.070 1.111 -0.067 ----- RESID 114 (E): -1.034 -0.030 1.439 -0.056 -0.051 -0.316 RESID 115 (A): 0.505 -0.182 0.153 -0.231 -0.197 0.198 RESID 116 (V): -0.421 -0.385 0.338 -1.075 0.531 -0.763 RESID 117 (E): -2.884 0.156 0.060 -0.395 -0.647 -0.613 RESID 118 (S): 1.615 0.129 -0.102 -0.123 0.631 -0.170 RESID 119 (W): 4.843 0.429 0.456 -0.537 0.034 0.525 RESID 120 (A): 0.456 0.519 0.912 -0.143 0.573 0.181 RESID 121 (T): 1.831 -0.199 -0.523 0.912 0.272 0.033 RESID 122 (L): -2.491 -0.073 -0.368 -0.092 0.339 -0.046 RESID 123 (L): -1.239 -0.136 -0.500 0.198 -0.017 -0.315 RESID 124 (G): 4.895 ----- 0.415 0.050 ----- -0.164 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 43 Average Difference: -0.841 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 49 Average Difference: -0.041 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.682 ppm Count: 43 Average Difference: -0.090 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 44 Average Difference: -0.040 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 40 Average Difference: -0.230 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 43 Average Difference: 0.028 +/- 0.521 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.834 1.365 RESID 80 (R): HA 4.352 4.352 4.264 0.088 RESID 80 (R): C 176.133 176.133 175.741 0.392 RESID 80 (R): CA 56.024 56.024 55.834 0.190 RESID 80 (R): CB 31.318 31.318 28.957 2.361 RESID 80 (R): H 8.474 8.474 8.496 -0.022 RESID 81 (K): N 123.340 123.340 119.830 3.510 RESID 81 (K): HA 4.375 4.375 4.133 0.242 RESID 81 (K): C 175.934 175.934 176.307 -0.373 RESID 81 (K): CA 56.097 56.097 56.447 -0.349 RESID 81 (K): CB 33.467 33.467 33.477 -0.011 RESID 81 (K): H 8.434 8.434 7.598 0.836 RESID 82 (V): N 122.504 122.504 123.083 -0.579 RESID 82 (V): HA 4.181 4.181 4.254 -0.073 RESID 82 (V): C 175.028 175.028 175.711 -0.683 RESID 82 (V): CA 62.287 62.287 62.612 -0.325 RESID 82 (V): CB 33.225 33.225 32.477 0.748 RESID 82 (V): H 8.295 8.295 8.376 -0.081 RESID 83 (K): N 126.205 126.205 126.973 -0.768 RESID 83 (K): HA 4.720 4.720 4.965 -0.245 RESID 83 (K): C 174.804 174.804 174.989 -0.185 RESID 83 (K): CA 55.623 55.623 54.678 0.945 RESID 83 (K): CB 35.848 35.848 34.415 1.433 RESID 83 (K): H 8.409 8.409 9.163 -0.754 RESID 84 (Q): N 122.833 122.833 125.001 -2.168 RESID 84 (Q): HA 5.347 5.347 5.153 0.194 RESID 84 (Q): C 174.848 174.848 174.727 0.121 RESID 84 (Q): CA 54.179 54.179 55.059 -0.880 RESID 84 (Q): CB 32.453 32.453 31.621 0.832 RESID 84 (Q): H 8.691 8.691 8.762 -0.071 RESID 85 (Y): N 124.308 124.308 122.446 1.862 RESID 85 (Y): HA 4.981 4.981 5.257 -0.276 RESID 85 (Y): C 174.405 174.405 174.826 -0.421 RESID 85 (Y): CA 57.565 57.565 56.664 0.901 RESID 85 (Y): CB 42.310 42.310 43.199 -0.889 RESID 85 (Y): H 9.414 9.414 9.487 -0.073 RESID 86 (K): N 123.322 123.322 121.599 1.723 RESID 86 (K): HA 5.130 5.130 5.264 -0.134 RESID 86 (K): C 174.008 174.008 174.550 -0.542 RESID 86 (K): CA 54.191 54.191 54.411 -0.220 RESID 86 (K): CB 34.184 34.184 36.172 -1.988 RESID 86 (K): H 7.767 7.767 8.686 -0.919 RESID 87 (N): N 127.360 127.360 123.019 4.341 RESID 87 (N): HA 3.187 3.187 3.965 -0.778 RESID 87 (N): CA 49.491 49.491 49.226 0.265 RESID 87 (N): CB 38.196 38.196 38.480 -0.284 RESID 87 (N): H 8.652 8.652 8.583 0.069 RESID 88 (P): HA 3.837 3.837 3.834 0.003 RESID 88 (P): C 176.904 176.904 177.126 -0.222 RESID 88 (P): CA 63.354 63.354 64.712 -1.358 RESID 88 (P): CB 31.139 31.139 31.299 -0.160 RESID 89 (H): N 118.285 118.285 114.441 3.844 RESID 89 (H): HA 4.218 4.218 4.194 0.024 RESID 89 (H): C 176.783 176.783 176.430 0.353 RESID 89 (H): CA 56.813 56.813 57.932 -1.119 RESID 89 (H): CB 29.306 29.306 29.326 -0.020 RESID 89 (H): H 7.533 7.533 7.491 0.042 RESID 90 (T): N 105.838 105.838 106.450 -0.612 RESID 90 (T): HA 4.449 4.449 4.442 0.007 RESID 90 (T): C 176.027 176.027 175.739 0.288 RESID 90 (T): CA 60.832 60.832 61.740 -0.908 RESID 90 (T): CB 70.865 70.865 70.646 0.219 RESID 90 (T): H 6.580 6.580 7.641 -1.061 RESID 91 (G): N 112.580 112.580 110.359 2.221 RESID 91 (G): C 173.576 173.576 174.646 -1.070 RESID 91 (G): CA 45.465 45.465 44.884 0.581 RESID 91 (G): H 8.118 8.118 8.114 0.004 RESID 92 (E): N 121.238 121.238 120.848 0.390 RESID 92 (E): HA 4.164 4.164 4.324 -0.160 RESID 92 (E): C 174.703 174.703 175.416 -0.713 RESID 92 (E): CA 57.366 57.366 57.267 0.098 RESID 92 (E): CB 32.374 32.374 30.792 1.582 RESID 92 (E): H 7.558 7.558 7.544 0.014 RESID 93 (V): N 123.143 123.143 121.077 2.066 RESID 93 (V): HA 5.376 5.376 5.333 0.043 RESID 93 (V): C 176.758 176.758 175.788 0.970 RESID 93 (V): CA 60.860 60.860 61.401 -0.541 RESID 93 (V): CB 34.620 34.620 34.657 -0.037 RESID 93 (V): H 8.448 8.448 8.568 -0.120 RESID 94 (I): N 123.123 123.123 122.380 0.743 RESID 94 (I): HA 4.721 4.721 4.905 -0.184 RESID 94 (I): C 174.281 174.281 174.027 0.254 RESID 94 (I): CA 59.235 59.235 59.753 -0.518 RESID 94 (I): CB 41.899 41.899 42.434 -0.535 RESID 94 (I): H 8.906 8.906 9.302 -0.396 RESID 95 (E): N 124.172 124.172 121.121 3.051 RESID 95 (E): HA 5.387 5.387 5.421 -0.034 RESID 95 (E): C 175.971 175.971 175.079 0.892 RESID 95 (E): CA 54.679 54.679 55.335 -0.656 RESID 95 (E): CB 32.274 32.274 33.125 -0.851 RESID 95 (E): H 8.562 8.562 8.380 0.182 RESID 96 (T): N 115.945 115.945 115.893 0.052 RESID 96 (T): HA 4.803 4.803 4.651 0.152 RESID 96 (T): C 173.196 173.196 173.902 -0.706 RESID 96 (T): CA 60.160 60.160 59.993 0.167 RESID 96 (T): CB 69.962 69.962 70.222 -0.260 RESID 96 (T): H 8.880 8.880 8.774 0.106 RESID 97 (K): N 125.018 125.018 123.879 1.139 RESID 97 (K): HA 4.717 4.717 4.623 0.094 RESID 97 (K): C 176.865 176.865 176.677 0.188 RESID 97 (K): CA 56.481 56.481 56.911 -0.430 RESID 97 (K): CB 33.226 33.226 32.897 0.329 RESID 97 (K): H 8.791 8.791 8.557 0.234 RESID 98 (G): N 110.685 110.685 106.591 4.094 RESID 98 (G): C 174.664 174.664 175.210 -0.546 RESID 98 (G): CA 45.314 45.314 44.798 0.515 RESID 98 (G): H 8.563 8.563 8.009 0.554 RESID 99 (G): N 108.582 108.582 108.009 0.573 RESID 99 (G): C 174.357 174.357 174.166 0.191 RESID 99 (G): CA 45.323 45.323 43.998 1.325 RESID 99 (G): H 8.448 8.448 7.911 0.537 RESID 100 (N): N 119.762 119.762 118.839 0.923 RESID 100 (N): HA 4.722 4.722 4.513 0.209 RESID 100 (N): C 174.556 174.556 174.427 0.129 RESID 100 (N): CA 52.964 52.964 53.349 -0.385 RESID 100 (N): CB 38.521 38.521 37.432 1.089 RESID 100 (N): H 8.434 8.434 8.461 -0.027 RESID 101 (H): N 123.978 123.978 126.507 -2.529 RESID 101 (H): HA 4.326 4.326 4.658 -0.332 RESID 101 (H): C 176.443 176.443 175.267 1.176 RESID 101 (H): CA 57.774 57.774 55.218 2.557 RESID 101 (H): CB 32.692 32.692 30.545 2.147 RESID 101 (H): H 7.876 7.876 8.040 -0.164 RESID 102 (K): N 128.495 128.495 127.635 0.860 RESID 102 (K): HA 3.891 3.891 3.844 0.047 RESID 102 (K): C 178.607 178.607 177.740 0.867 RESID 102 (K): CA 60.396 60.396 59.130 1.266 RESID 102 (K): CB 32.652 32.652 31.557 1.095 RESID 102 (K): H 8.653 8.653 8.601 0.052 RESID 103 (T): N 119.551 119.551 114.175 5.376 RESID 103 (T): HA 3.863 3.863 3.877 -0.014 RESID 103 (T): C 175.324 175.324 176.277 -0.953 RESID 103 (T): CA 66.068 66.068 66.231 -0.163 RESID 103 (T): CB 67.815 67.815 68.126 -0.311 RESID 103 (T): H 9.160 9.160 7.773 1.387 RESID 104 (L): N 122.074 122.074 122.374 -0.300 RESID 104 (L): HA 3.388 3.388 3.710 -0.322 RESID 104 (L): C 178.813 178.813 177.701 1.112 RESID 104 (L): CA 57.818 57.818 57.503 0.315 RESID 104 (L): CB 41.881 41.881 41.565 0.317 RESID 104 (L): H 7.367 7.367 8.085 -0.718 RESID 105 (K): N 117.865 117.865 119.703 -1.838 RESID 105 (K): HA 3.849 3.849 3.793 0.056 RESID 105 (K): C 179.817 179.817 178.721 1.096 RESID 105 (K): CA 60.391 60.391 60.087 0.304 RESID 105 (K): CB 32.261 32.261 32.142 0.119 RESID 105 (K): H 7.849 7.849 7.550 0.299 RESID 106 (E): N 121.870 121.870 119.248 2.622 RESID 106 (E): HA 4.162 4.162 4.005 0.157 RESID 106 (E): C 180.218 180.218 179.244 0.974 RESID 106 (E): CA 59.431 59.431 59.604 -0.173 RESID 106 (E): CB 29.164 29.164 29.523 -0.359 RESID 106 (E): H 7.648 7.648 8.375 -0.727 RESID 107 (W): N 121.657 121.657 119.539 2.118 RESID 107 (W): HA 5.116 5.116 4.744 0.372 RESID 107 (W): C 179.165 179.165 179.012 0.153 RESID 107 (W): CA 58.579 58.579 58.874 -0.295 RESID 107 (W): CB 29.541 29.541 28.984 0.557 RESID 107 (W): H 8.982 8.982 7.928 1.054 RESID 108 (K): N 120.169 120.169 119.511 0.658 RESID 108 (K): HA 3.713 3.713 3.963 -0.250 RESID 108 (K): C 178.751 178.751 179.509 -0.758 RESID 108 (K): CA 60.859 60.859 59.679 1.180 RESID 108 (K): CB 32.750 32.750 32.114 0.636 RESID 108 (K): H 8.818 8.818 8.450 0.368 RESID 109 (A): N 121.907 121.907 121.390 0.517 RESID 109 (A): HA 4.149 4.149 4.130 0.019 RESID 109 (A): C 178.566 178.566 179.096 -0.530 RESID 109 (A): CA 54.564 54.564 54.463 0.101 RESID 109 (A): CB 18.198 18.198 18.378 -0.180 RESID 109 (A): H 7.837 7.837 8.016 -0.179 RESID 110 (K): N 117.920 117.920 117.072 0.848 RESID 110 (K): HA 3.986 3.986 3.810 0.176 RESID 110 (K): C 177.690 177.690 177.185 0.505 RESID 110 (K): CA 58.485 58.485 58.207 0.278 RESID 110 (K): CB 33.449 33.449 32.251 1.198 RESID 110 (K): H 7.507 7.507 7.889 -0.382 RESID 111 (W): N 116.600 116.600 116.927 -0.327 RESID 111 (W): C 176.424 176.424 176.030 0.394 RESID 111 (W): CB 30.375 30.375 30.765 -0.390 RESID 111 (W): H 8.664 8.664 8.008 0.656 RESID 112 (G): N 111.111 111.111 107.617 3.494 RESID 112 (G): CA 43.957 43.957 44.493 -0.536 RESID 112 (G): H 7.520 7.520 7.640 -0.120 RESID 113 (P): HA 3.970 3.970 4.155 -0.185 RESID 113 (P): C 178.341 178.341 178.416 -0.075 RESID 113 (P): CA 65.860 65.860 64.734 1.125 RESID 113 (P): CB 32.106 32.106 32.161 -0.055 RESID 114 (E): N 118.156 118.156 119.230 -1.074 RESID 114 (E): HA 3.955 3.955 4.000 -0.046 RESID 114 (E): C 179.645 179.645 178.354 1.291 RESID 114 (E): CA 59.912 59.912 60.025 -0.113 RESID 114 (E): CB 28.713 28.713 28.809 -0.096 RESID 114 (E): H 8.440 8.440 8.701 -0.261 RESID 115 (A): N 123.599 123.599 122.983 0.616 RESID 115 (A): HA 3.933 3.933 4.119 -0.186 RESID 115 (A): C 179.579 179.579 179.517 0.062 RESID 115 (A): CA 54.530 54.530 54.752 -0.222 RESID 115 (A): CB 17.863 17.863 18.177 -0.314 RESID 115 (A): H 8.156 8.156 7.555 0.601 RESID 116 (V): N 116.701 116.701 117.559 -0.858 RESID 116 (V): HA 1.925 1.925 2.323 -0.398 RESID 116 (V): C 178.521 178.521 178.145 0.376 RESID 116 (V): CA 64.945 64.945 66.614 -1.669 RESID 116 (V): CB 31.321 31.321 31.318 0.003 RESID 116 (V): H 7.088 7.088 7.898 -0.810 RESID 117 (E): N 116.601 116.601 119.201 -2.600 RESID 117 (E): HA 4.435 4.435 4.265 0.170 RESID 117 (E): C 179.423 179.423 179.560 -0.137 RESID 117 (E): CA 58.707 58.707 59.166 -0.459 RESID 117 (E): CB 28.664 28.664 29.327 -0.663 RESID 117 (E): H 7.863 7.863 8.357 -0.494 RESID 118 (S): N 116.178 116.178 115.005 1.173 RESID 118 (S): HA 4.539 4.539 4.393 0.146 RESID 118 (S): C 175.218 175.218 175.213 0.005 RESID 118 (S): CA 60.573 60.573 60.817 -0.244 RESID 118 (S): CB 63.655 63.655 62.932 0.723 RESID 118 (S): H 7.570 7.570 7.804 -0.234 RESID 119 (W): N 124.614 124.614 119.550 5.064 RESID 119 (W): HA 5.021 5.021 4.615 0.406 RESID 119 (W): C 176.759 176.759 176.265 0.494 RESID 119 (W): CA 54.810 54.810 55.354 -0.544 RESID 119 (W): CB 28.687 28.687 28.551 0.136 RESID 119 (W): H 7.927 7.927 7.445 0.482 RESID 120 (A): N 122.821 122.821 122.362 0.459 RESID 120 (A): HA 4.761 4.761 4.279 0.482 RESID 120 (A): C 178.400 178.400 177.677 0.723 RESID 120 (A): CA 51.775 51.775 51.906 -0.131 RESID 120 (A): CB 19.824 19.824 19.341 0.483 RESID 120 (A): H 7.304 7.304 7.209 0.095 RESID 121 (T): N 116.811 116.811 115.464 1.347 RESID 121 (T): HA 4.395 4.395 4.565 -0.170 RESID 121 (T): C 173.569 173.569 173.738 -0.169 RESID 121 (T): CA 61.393 61.393 61.077 0.316 RESID 121 (T): CB 71.097 71.097 70.217 0.880 RESID 121 (T): H 8.689 8.689 8.649 0.040 RESID 122 (L): N 125.883 125.883 127.640 -1.757 RESID 122 (L): HA 4.541 4.541 4.600 -0.059 RESID 122 (L): C 176.974 176.974 177.772 -0.798 RESID 122 (L): CA 55.013 55.013 55.471 -0.458 RESID 122 (L): CB 42.365 42.365 42.355 0.010 RESID 122 (L): H 8.486 8.486 8.775 -0.289 RESID 123 (L): N 125.350 125.350 125.355 -0.005 RESID 123 (L): HA 4.361 4.361 4.584 -0.223 RESID 123 (L): C 177.665 177.665 176.703 0.962 RESID 123 (L): CA 55.096 55.096 54.581 0.515 RESID 123 (L): CB 42.523 42.523 40.511 2.012 RESID 123 (L): H 8.409 8.409 8.419 -0.010 RESID 124 (G): N 110.271 110.271 107.682 2.589 RESID 124 (G): C 173.812 173.812 172.794 1.018 RESID 124 (G): CA 45.300 45.300 45.090 0.210 RESID 124 (G): H 8.461 8.461 7.364 1.097 N HA C CA CB H RESID 81 (K): 3.510 0.242 -0.373 -0.349 -0.011 0.836 RESID 82 (V): -0.579 -0.073 -0.683 -0.325 0.748 -0.081 RESID 83 (K): -0.768 -0.245 -0.185 0.945 1.433 -0.754 RESID 84 (Q): -2.168 0.194 0.121 -0.880 0.832 -0.071 RESID 85 (Y): 1.862 -0.276 -0.421 0.901 -0.889 -0.073 RESID 86 (K): 1.723 -0.134 -0.542 -0.220 -1.988 -0.919 RESID 87 (N): 4.341 -0.778 ----- 0.265 -0.284 0.069 RESID 88 (P): ----- 0.003 -0.222 -1.358 -0.160 ----- RESID 89 (H): 3.844 0.024 0.353 -1.119 -0.020 0.042 RESID 90 (T): -0.612 0.007 0.288 -0.908 0.219 -1.061 RESID 91 (G): 2.221 ----- -1.070 0.581 ----- 0.004 RESID 92 (E): 0.390 -0.160 -0.713 0.098 1.582 0.014 RESID 93 (V): 2.066 0.043 0.970 -0.541 -0.037 -0.120 RESID 94 (I): 0.743 -0.184 0.254 -0.518 -0.535 -0.396 RESID 95 (E): 3.051 -0.034 0.892 -0.656 -0.851 0.182 RESID 96 (T): 0.052 0.152 -0.706 0.167 -0.260 0.106 RESID 97 (K): 1.139 0.094 0.188 -0.430 0.329 0.234 RESID 98 (G): 4.094 ----- -0.546 0.515 ----- 0.554 RESID 99 (G): 0.573 ----- 0.191 1.325 ----- 0.537 RESID 100 (N): 0.923 0.209 0.129 -0.385 1.089 -0.027 RESID 101 (H): -2.529 -0.332 1.176 2.557 2.147 -0.164 RESID 102 (K): 0.860 0.047 0.867 1.266 1.095 0.052 RESID 103 (T): 5.376 -0.014 -0.953 -0.163 -0.311 1.387 RESID 104 (L): -0.300 -0.322 1.112 0.315 0.317 -0.718 RESID 105 (K): -1.838 0.056 1.096 0.304 0.119 0.299 RESID 106 (E): 2.622 0.157 0.974 -0.173 -0.359 -0.727 RESID 107 (W): 2.118 0.372 0.153 -0.295 0.557 1.054 RESID 108 (K): 0.658 -0.250 -0.758 1.180 0.636 0.368 RESID 109 (A): 0.517 0.019 -0.530 0.101 -0.180 -0.179 RESID 110 (K): 0.848 0.176 0.505 0.278 1.198 -0.382 RESID 111 (W): -0.327 ----- 0.394 ----- -0.390 0.656 RESID 112 (G): 3.494 ----- ----- -0.536 ----- -0.120 RESID 113 (P): ----- -0.185 -0.075 1.125 -0.055 ----- RESID 114 (E): -1.074 -0.046 1.291 -0.113 -0.096 -0.261 RESID 115 (A): 0.616 -0.186 0.062 -0.222 -0.314 0.601 RESID 116 (V): -0.858 -0.398 0.376 -1.669 0.003 -0.810 RESID 117 (E): -2.600 0.170 -0.137 -0.459 -0.663 -0.494 RESID 118 (S): 1.173 0.146 0.005 -0.244 0.723 -0.234 RESID 119 (W): 5.064 0.406 0.494 -0.544 0.136 0.482 RESID 120 (A): 0.459 0.482 0.723 -0.131 0.483 0.095 RESID 121 (T): 1.347 -0.170 -0.169 0.316 0.880 0.040 RESID 122 (L): -1.757 -0.059 -0.798 -0.458 0.010 -0.289 RESID 123 (L): -0.005 -0.223 0.962 0.515 2.012 -0.010 RESID 124 (G): 2.589 ----- 1.018 0.210 ----- 1.097 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 43 Average Difference: -1.028 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 49 Average Difference: -0.030 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.662 ppm Count: 43 Average Difference: -0.142 +/- 0.654 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 44 Average Difference: -0.010 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 40 Average Difference: -0.288 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 43 Average Difference: -0.019 +/- 0.534 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 121.294 0.905 RESID 80 (R): HA 4.352 4.352 4.337 0.015 RESID 80 (R): C 176.133 176.133 175.880 0.253 RESID 80 (R): CA 56.024 56.024 56.197 -0.173 RESID 80 (R): CB 31.318 31.318 29.166 2.152 RESID 80 (R): H 8.474 8.474 8.509 -0.035 RESID 81 (K): N 123.340 123.340 120.281 3.059 RESID 81 (K): HA 4.375 4.375 4.494 -0.119 RESID 81 (K): C 175.934 175.934 175.151 0.783 RESID 81 (K): CA 56.097 56.097 55.072 1.025 RESID 81 (K): CB 33.467 33.467 35.769 -2.301 RESID 81 (K): H 8.434 8.434 7.798 0.636 RESID 82 (V): N 122.504 122.504 122.731 -0.227 RESID 82 (V): HA 4.181 4.181 4.189 -0.008 RESID 82 (V): C 175.028 175.028 175.682 -0.654 RESID 82 (V): CA 62.287 62.287 62.729 -0.442 RESID 82 (V): CB 33.225 33.225 32.118 1.107 RESID 82 (V): H 8.295 8.295 8.591 -0.296 RESID 83 (K): N 126.205 126.205 126.958 -0.753 RESID 83 (K): HA 4.720 4.720 4.848 -0.128 RESID 83 (K): C 174.804 174.804 175.014 -0.210 RESID 83 (K): CA 55.623 55.623 54.755 0.868 RESID 83 (K): CB 35.848 35.848 33.623 2.225 RESID 83 (K): H 8.409 8.409 9.146 -0.737 RESID 84 (Q): N 122.833 122.833 125.259 -2.426 RESID 84 (Q): HA 5.347 5.347 5.099 0.248 RESID 84 (Q): C 174.848 174.848 174.656 0.192 RESID 84 (Q): CA 54.179 54.179 55.067 -0.888 RESID 84 (Q): CB 32.453 32.453 31.562 0.891 RESID 84 (Q): H 8.691 8.691 8.724 -0.033 RESID 85 (Y): N 124.308 124.308 122.389 1.919 RESID 85 (Y): HA 4.981 4.981 5.298 -0.317 RESID 85 (Y): C 174.405 174.405 174.879 -0.474 RESID 85 (Y): CA 57.565 57.565 56.575 0.990 RESID 85 (Y): CB 42.310 42.310 43.265 -0.955 RESID 85 (Y): H 9.414 9.414 9.512 -0.098 RESID 86 (K): N 123.322 123.322 121.315 2.007 RESID 86 (K): HA 5.130 5.130 5.236 -0.106 RESID 86 (K): C 174.008 174.008 174.495 -0.487 RESID 86 (K): CA 54.191 54.191 54.387 -0.196 RESID 86 (K): CB 34.184 34.184 36.313 -2.129 RESID 86 (K): H 7.767 7.767 8.649 -0.882 RESID 87 (N): N 127.360 127.360 122.733 4.627 RESID 87 (N): HA 3.187 3.187 3.837 -0.650 RESID 87 (N): CA 49.491 49.491 49.035 0.456 RESID 87 (N): CB 38.196 38.196 38.461 -0.265 RESID 87 (N): H 8.652 8.652 8.643 0.009 RESID 88 (P): HA 3.837 3.837 3.800 0.037 RESID 88 (P): C 176.904 176.904 177.110 -0.206 RESID 88 (P): CA 63.354 63.354 64.581 -1.227 RESID 88 (P): CB 31.139 31.139 31.201 -0.062 RESID 89 (H): N 118.285 118.285 112.358 5.927 RESID 89 (H): HA 4.218 4.218 4.351 -0.133 RESID 89 (H): C 176.783 176.783 176.232 0.551 RESID 89 (H): CA 56.813 56.813 57.357 -0.544 RESID 89 (H): CB 29.306 29.306 30.092 -0.786 RESID 89 (H): H 7.533 7.533 7.544 -0.011 RESID 90 (T): N 105.838 105.838 107.341 -1.503 RESID 90 (T): HA 4.449 4.449 4.339 0.110 RESID 90 (T): C 176.027 176.027 175.416 0.611 RESID 90 (T): CA 60.832 60.832 61.801 -0.969 RESID 90 (T): CB 70.865 70.865 72.261 -1.396 RESID 90 (T): H 6.580 6.580 7.531 -0.951 RESID 91 (G): N 112.580 112.580 111.478 1.102 RESID 91 (G): C 173.576 173.576 174.400 -0.824 RESID 91 (G): CA 45.465 45.465 44.869 0.596 RESID 91 (G): H 8.118 8.118 8.240 -0.122 RESID 92 (E): N 121.238 121.238 121.063 0.175 RESID 92 (E): HA 4.164 4.164 4.395 -0.231 RESID 92 (E): C 174.703 174.703 175.351 -0.648 RESID 92 (E): CA 57.366 57.366 56.881 0.485 RESID 92 (E): CB 32.374 32.374 30.969 1.405 RESID 92 (E): H 7.558 7.558 7.525 0.033 RESID 93 (V): N 123.143 123.143 120.965 2.178 RESID 93 (V): HA 5.376 5.376 5.294 0.082 RESID 93 (V): C 176.758 176.758 175.795 0.963 RESID 93 (V): CA 60.860 60.860 61.436 -0.576 RESID 93 (V): CB 34.620 34.620 34.441 0.179 RESID 93 (V): H 8.448 8.448 8.576 -0.128 RESID 94 (I): N 123.123 123.123 122.553 0.570 RESID 94 (I): HA 4.721 4.721 4.894 -0.173 RESID 94 (I): C 174.281 174.281 173.992 0.289 RESID 94 (I): CA 59.235 59.235 59.767 -0.533 RESID 94 (I): CB 41.899 41.899 42.442 -0.543 RESID 94 (I): H 8.906 8.906 9.278 -0.372 RESID 95 (E): N 124.172 124.172 122.129 2.043 RESID 95 (E): HA 5.387 5.387 5.381 0.006 RESID 95 (E): C 175.971 175.971 175.250 0.721 RESID 95 (E): CA 54.679 54.679 55.414 -0.735 RESID 95 (E): CB 32.274 32.274 33.143 -0.869 RESID 95 (E): H 8.562 8.562 8.502 0.060 RESID 96 (T): N 115.945 115.945 116.643 -0.698 RESID 96 (T): HA 4.803 4.803 4.696 0.107 RESID 96 (T): C 173.196 173.196 173.639 -0.443 RESID 96 (T): CA 60.160 60.160 59.957 0.203 RESID 96 (T): CB 69.962 69.962 69.853 0.109 RESID 96 (T): H 8.880 8.880 8.888 -0.008 RESID 97 (K): N 125.018 125.018 123.936 1.082 RESID 97 (K): HA 4.717 4.717 4.369 0.348 RESID 97 (K): C 176.865 176.865 176.842 0.023 RESID 97 (K): CA 56.481 56.481 56.882 -0.401 RESID 97 (K): CB 33.226 33.226 32.794 0.432 RESID 97 (K): H 8.791 8.791 8.561 0.230 RESID 98 (G): N 110.685 110.685 106.843 3.842 RESID 98 (G): C 174.664 174.664 175.300 -0.636 RESID 98 (G): CA 45.314 45.314 44.809 0.505 RESID 98 (G): H 8.563 8.563 7.966 0.597 RESID 99 (G): N 108.582 108.582 108.051 0.531 RESID 99 (G): C 174.357 174.357 174.167 0.190 RESID 99 (G): CA 45.323 45.323 44.009 1.314 RESID 99 (G): H 8.448 8.448 7.987 0.461 RESID 100 (N): N 119.762 119.762 118.841 0.921 RESID 100 (N): HA 4.722 4.722 4.513 0.209 RESID 100 (N): C 174.556 174.556 174.428 0.128 RESID 100 (N): CA 52.964 52.964 53.331 -0.367 RESID 100 (N): CB 38.521 38.521 37.447 1.074 RESID 100 (N): H 8.434 8.434 8.463 -0.029 RESID 101 (H): N 123.978 123.978 126.470 -2.492 RESID 101 (H): HA 4.326 4.326 4.702 -0.376 RESID 101 (H): C 176.443 176.443 175.027 1.416 RESID 101 (H): CA 57.774 57.774 55.227 2.547 RESID 101 (H): CB 32.692 32.692 30.446 2.246 RESID 101 (H): H 7.876 7.876 8.201 -0.325 RESID 102 (K): N 128.495 128.495 127.685 0.810 RESID 102 (K): HA 3.891 3.891 3.837 0.054 RESID 102 (K): C 178.607 178.607 177.693 0.914 RESID 102 (K): CA 60.396 60.396 59.157 1.239 RESID 102 (K): CB 32.652 32.652 31.567 1.085 RESID 102 (K): H 8.653 8.653 8.562 0.091 RESID 103 (T): N 119.551 119.551 114.053 5.498 RESID 103 (T): HA 3.863 3.863 3.860 0.003 RESID 103 (T): C 175.324 175.324 176.438 -1.114 RESID 103 (T): CA 66.068 66.068 66.028 0.040 RESID 103 (T): CB 67.815 67.815 68.073 -0.258 RESID 103 (T): H 9.160 9.160 7.828 1.332 RESID 104 (L): N 122.074 122.074 122.414 -0.340 RESID 104 (L): HA 3.388 3.388 3.724 -0.336 RESID 104 (L): C 178.813 178.813 177.693 1.120 RESID 104 (L): CA 57.818 57.818 57.523 0.295 RESID 104 (L): CB 41.881 41.881 41.629 0.252 RESID 104 (L): H 7.367 7.367 8.142 -0.775 RESID 105 (K): N 117.865 117.865 119.758 -1.893 RESID 105 (K): HA 3.849 3.849 3.791 0.058 RESID 105 (K): C 179.817 179.817 178.721 1.096 RESID 105 (K): CA 60.391 60.391 60.109 0.282 RESID 105 (K): CB 32.261 32.261 32.144 0.117 RESID 105 (K): H 7.849 7.849 7.588 0.261 RESID 106 (E): N 121.870 121.870 119.241 2.629 RESID 106 (E): HA 4.162 4.162 4.019 0.143 RESID 106 (E): C 180.218 180.218 179.258 0.960 RESID 106 (E): CA 59.431 59.431 59.609 -0.178 RESID 106 (E): CB 29.164 29.164 29.528 -0.364 RESID 106 (E): H 7.648 7.648 8.371 -0.723 RESID 107 (W): N 121.657 121.657 119.534 2.123 RESID 107 (W): HA 5.116 5.116 4.800 0.316 RESID 107 (W): C 179.165 179.165 179.066 0.099 RESID 107 (W): CA 58.579 58.579 58.858 -0.279 RESID 107 (W): CB 29.541 29.541 29.012 0.529 RESID 107 (W): H 8.982 8.982 7.869 1.113 RESID 108 (K): N 120.169 120.169 119.600 0.569 RESID 108 (K): HA 3.713 3.713 3.989 -0.276 RESID 108 (K): C 178.751 178.751 179.578 -0.827 RESID 108 (K): CA 60.859 60.859 59.621 1.238 RESID 108 (K): CB 32.750 32.750 32.130 0.620 RESID 108 (K): H 8.818 8.818 8.552 0.266 RESID 109 (A): N 121.907 121.907 121.649 0.258 RESID 109 (A): HA 4.149 4.149 4.135 0.014 RESID 109 (A): C 178.566 178.566 179.088 -0.522 RESID 109 (A): CA 54.564 54.564 54.501 0.063 RESID 109 (A): CB 18.198 18.198 18.387 -0.189 RESID 109 (A): H 7.837 7.837 8.031 -0.194 RESID 110 (K): N 117.920 117.920 117.081 0.839 RESID 110 (K): HA 3.986 3.986 3.836 0.150 RESID 110 (K): C 177.690 177.690 177.241 0.449 RESID 110 (K): CA 58.485 58.485 58.264 0.221 RESID 110 (K): CB 33.449 33.449 32.342 1.107 RESID 110 (K): H 7.507 7.507 7.951 -0.444 RESID 111 (W): N 116.600 116.600 116.901 -0.301 RESID 111 (W): C 176.424 176.424 176.035 0.389 RESID 111 (W): CB 30.375 30.375 30.851 -0.476 RESID 111 (W): H 8.664 8.664 8.075 0.589 RESID 112 (G): N 111.111 111.111 107.441 3.670 RESID 112 (G): CA 43.957 43.957 44.466 -0.509 RESID 112 (G): H 7.520 7.520 7.616 -0.096 RESID 113 (P): HA 3.970 3.970 4.154 -0.184 RESID 113 (P): C 178.341 178.341 178.435 -0.094 RESID 113 (P): CA 65.860 65.860 64.759 1.101 RESID 113 (P): CB 32.106 32.106 32.157 -0.052 RESID 114 (E): N 118.156 118.156 119.231 -1.075 RESID 114 (E): HA 3.955 3.955 4.036 -0.081 RESID 114 (E): C 179.645 179.645 178.420 1.225 RESID 114 (E): CA 59.912 59.912 59.609 0.303 RESID 114 (E): CB 28.713 28.713 28.964 -0.251 RESID 114 (E): H 8.440 8.440 8.661 -0.221 RESID 115 (A): N 123.599 123.599 122.978 0.621 RESID 115 (A): HA 3.933 3.933 4.091 -0.158 RESID 115 (A): C 179.579 179.579 179.372 0.207 RESID 115 (A): CA 54.530 54.530 54.757 -0.227 RESID 115 (A): CB 17.863 17.863 18.126 -0.263 RESID 115 (A): H 8.156 8.156 7.482 0.674 RESID 116 (V): N 116.701 116.701 116.941 -0.240 RESID 116 (V): HA 1.925 1.925 2.474 -0.549 RESID 116 (V): C 178.521 178.521 178.069 0.452 RESID 116 (V): CA 64.945 64.945 65.796 -0.851 RESID 116 (V): CB 31.321 31.321 30.826 0.495 RESID 116 (V): H 7.088 7.088 7.876 -0.788 RESID 117 (E): N 116.601 116.601 118.335 -1.734 RESID 117 (E): HA 4.435 4.435 4.331 0.104 RESID 117 (E): C 179.423 179.423 179.747 -0.324 RESID 117 (E): CA 58.707 58.707 58.754 -0.047 RESID 117 (E): CB 28.664 28.664 29.057 -0.393 RESID 117 (E): H 7.863 7.863 8.296 -0.433 RESID 118 (S): N 116.178 116.178 115.145 1.033 RESID 118 (S): HA 4.539 4.539 4.329 0.210 RESID 118 (S): C 175.218 175.218 175.792 -0.574 RESID 118 (S): CA 60.573 60.573 60.472 0.101 RESID 118 (S): CB 63.655 63.655 63.039 0.616 RESID 118 (S): H 7.570 7.570 7.842 -0.272 RESID 119 (W): N 124.614 124.614 119.545 5.069 RESID 119 (W): HA 5.021 5.021 4.655 0.366 RESID 119 (W): C 176.759 176.759 176.069 0.690 RESID 119 (W): CA 54.810 54.810 55.458 -0.648 RESID 119 (W): CB 28.687 28.687 28.683 0.004 RESID 119 (W): H 7.927 7.927 7.251 0.676 RESID 120 (A): N 122.821 122.821 122.331 0.490 RESID 120 (A): HA 4.761 4.761 4.418 0.343 RESID 120 (A): C 178.400 178.400 177.461 0.939 RESID 120 (A): CA 51.775 51.775 51.752 0.023 RESID 120 (A): CB 19.824 19.824 19.435 0.389 RESID 120 (A): H 7.304 7.304 7.320 -0.016 RESID 121 (T): N 116.811 116.811 114.767 2.044 RESID 121 (T): HA 4.395 4.395 4.584 -0.189 RESID 121 (T): C 173.569 173.569 173.911 -0.342 RESID 121 (T): CA 61.393 61.393 60.929 0.464 RESID 121 (T): CB 71.097 71.097 70.787 0.310 RESID 121 (T): H 8.689 8.689 8.579 0.110 RESID 122 (L): N 125.883 125.883 128.187 -2.304 RESID 122 (L): HA 4.541 4.541 4.657 -0.116 RESID 122 (L): C 176.974 176.974 177.303 -0.329 RESID 122 (L): CA 55.013 55.013 55.216 -0.203 RESID 122 (L): CB 42.365 42.365 42.060 0.305 RESID 122 (L): H 8.486 8.486 8.474 0.012 RESID 123 (L): N 125.350 125.350 126.126 -0.776 RESID 123 (L): HA 4.361 4.361 4.585 -0.224 RESID 123 (L): C 177.665 177.665 177.097 0.568 RESID 123 (L): CA 55.096 55.096 54.545 0.551 RESID 123 (L): CB 42.523 42.523 42.696 -0.173 RESID 123 (L): H 8.409 8.409 8.856 -0.447 RESID 124 (G): N 110.271 110.271 107.026 3.245 RESID 124 (G): C 173.812 173.812 172.731 1.081 RESID 124 (G): CA 45.300 45.300 44.975 0.325 RESID 124 (G): H 8.461 8.461 8.164 0.297 N HA C CA CB H RESID 81 (K): 3.059 -0.119 0.783 1.025 -2.301 0.636 RESID 82 (V): -0.227 -0.008 -0.654 -0.442 1.107 -0.296 RESID 83 (K): -0.753 -0.128 -0.210 0.868 2.225 -0.737 RESID 84 (Q): -2.426 0.248 0.192 -0.888 0.891 -0.033 RESID 85 (Y): 1.919 -0.317 -0.474 0.990 -0.955 -0.098 RESID 86 (K): 2.007 -0.106 -0.487 -0.196 -2.129 -0.882 RESID 87 (N): 4.627 -0.650 ----- 0.456 -0.265 0.009 RESID 88 (P): ----- 0.037 -0.206 -1.227 -0.062 ----- RESID 89 (H): 5.927 -0.133 0.551 -0.544 -0.786 -0.011 RESID 90 (T): -1.503 0.110 0.611 -0.969 -1.396 -0.951 RESID 91 (G): 1.102 ----- -0.824 0.596 ----- -0.122 RESID 92 (E): 0.175 -0.231 -0.648 0.485 1.405 0.033 RESID 93 (V): 2.178 0.082 0.963 -0.576 0.179 -0.128 RESID 94 (I): 0.570 -0.173 0.289 -0.533 -0.543 -0.372 RESID 95 (E): 2.043 0.006 0.721 -0.735 -0.869 0.060 RESID 96 (T): -0.698 0.107 -0.443 0.203 0.109 -0.008 RESID 97 (K): 1.082 0.348 0.023 -0.401 0.432 0.230 RESID 98 (G): 3.842 ----- -0.636 0.505 ----- 0.597 RESID 99 (G): 0.531 ----- 0.190 1.314 ----- 0.461 RESID 100 (N): 0.921 0.209 0.128 -0.367 1.074 -0.029 RESID 101 (H): -2.492 -0.376 1.416 2.547 2.246 -0.325 RESID 102 (K): 0.810 0.054 0.914 1.239 1.085 0.091 RESID 103 (T): 5.498 0.003 -1.114 0.040 -0.258 1.332 RESID 104 (L): -0.340 -0.336 1.120 0.295 0.252 -0.775 RESID 105 (K): -1.893 0.058 1.096 0.282 0.117 0.261 RESID 106 (E): 2.629 0.143 0.960 -0.178 -0.364 -0.723 RESID 107 (W): 2.123 0.316 0.099 -0.279 0.529 1.113 RESID 108 (K): 0.569 -0.276 -0.827 1.238 0.620 0.266 RESID 109 (A): 0.258 0.014 -0.522 0.063 -0.189 -0.194 RESID 110 (K): 0.839 0.150 0.449 0.221 1.107 -0.444 RESID 111 (W): -0.301 ----- 0.389 ----- -0.476 0.589 RESID 112 (G): 3.670 ----- ----- -0.509 ----- -0.096 RESID 113 (P): ----- -0.184 -0.094 1.101 -0.052 ----- RESID 114 (E): -1.075 -0.081 1.225 0.303 -0.251 -0.221 RESID 115 (A): 0.621 -0.158 0.207 -0.227 -0.263 0.674 RESID 116 (V): -0.240 -0.549 0.452 -0.851 0.495 -0.788 RESID 117 (E): -1.734 0.104 -0.324 -0.047 -0.393 -0.433 RESID 118 (S): 1.033 0.210 -0.574 0.101 0.616 -0.272 RESID 119 (W): 5.069 0.366 0.690 -0.648 0.004 0.676 RESID 120 (A): 0.490 0.343 0.939 0.023 0.389 -0.016 RESID 121 (T): 2.044 -0.189 -0.342 0.464 0.310 0.110 RESID 122 (L): -2.304 -0.116 -0.329 -0.203 0.305 0.012 RESID 123 (L): -0.776 -0.224 0.568 0.551 -0.173 -0.447 RESID 124 (G): 3.245 ----- 1.081 0.325 ----- 0.297 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 43 Average Difference: -1.001 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 49 Average Difference: -0.017 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.677 ppm Count: 43 Average Difference: -0.177 +/- 0.661 ppm DATA CS_STAT_INFO CA RMS: 0.741 ppm Count: 44 Average Difference: -0.119 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 40 Average Difference: -0.148 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 43 Average Difference: 0.023 +/- 0.503 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.626 1.573 RESID 80 (R): HA 4.352 4.352 4.350 0.002 RESID 80 (R): C 176.133 176.133 175.960 0.173 RESID 80 (R): CA 56.024 56.024 55.998 0.026 RESID 80 (R): CB 31.318 31.318 30.738 0.580 RESID 80 (R): H 8.474 8.474 8.393 0.081 RESID 81 (K): N 123.340 123.340 120.006 3.334 RESID 81 (K): HA 4.375 4.375 4.102 0.273 RESID 81 (K): C 175.934 175.934 176.536 -0.602 RESID 81 (K): CA 56.097 56.097 56.320 -0.223 RESID 81 (K): CB 33.467 33.467 32.944 0.523 RESID 81 (K): H 8.434 8.434 7.638 0.796 RESID 82 (V): N 122.504 122.504 123.309 -0.805 RESID 82 (V): HA 4.181 4.181 4.186 -0.005 RESID 82 (V): C 175.028 175.028 175.818 -0.790 RESID 82 (V): CA 62.287 62.287 63.197 -0.910 RESID 82 (V): CB 33.225 33.225 31.965 1.260 RESID 82 (V): H 8.295 8.295 8.429 -0.134 RESID 83 (K): N 126.205 126.205 127.572 -1.367 RESID 83 (K): HA 4.720 4.720 4.847 -0.127 RESID 83 (K): C 174.804 174.804 175.028 -0.224 RESID 83 (K): CA 55.623 55.623 54.710 0.913 RESID 83 (K): CB 35.848 35.848 33.652 2.196 RESID 83 (K): H 8.409 8.409 9.183 -0.774 RESID 84 (Q): N 122.833 122.833 125.609 -2.776 RESID 84 (Q): HA 5.347 5.347 5.086 0.261 RESID 84 (Q): C 174.848 174.848 174.588 0.260 RESID 84 (Q): CA 54.179 54.179 55.039 -0.860 RESID 84 (Q): CB 32.453 32.453 31.392 1.062 RESID 84 (Q): H 8.691 8.691 8.729 -0.038 RESID 85 (Y): N 124.308 124.308 122.947 1.361 RESID 85 (Y): HA 4.981 4.981 5.314 -0.333 RESID 85 (Y): C 174.405 174.405 174.929 -0.524 RESID 85 (Y): CA 57.565 57.565 56.515 1.050 RESID 85 (Y): CB 42.310 42.310 43.239 -0.929 RESID 85 (Y): H 9.414 9.414 9.508 -0.094 RESID 86 (K): N 123.322 123.322 121.271 2.051 RESID 86 (K): HA 5.130 5.130 5.239 -0.109 RESID 86 (K): C 174.008 174.008 174.517 -0.509 RESID 86 (K): CA 54.191 54.191 54.381 -0.190 RESID 86 (K): CB 34.184 34.184 36.302 -2.118 RESID 86 (K): H 7.767 7.767 8.641 -0.874 RESID 87 (N): N 127.360 127.360 122.737 4.623 RESID 87 (N): HA 3.187 3.187 3.830 -0.643 RESID 87 (N): CA 49.491 49.491 49.044 0.448 RESID 87 (N): CB 38.196 38.196 38.468 -0.272 RESID 87 (N): H 8.652 8.652 8.646 0.006 RESID 88 (P): HA 3.837 3.837 3.798 0.039 RESID 88 (P): C 176.904 176.904 177.104 -0.200 RESID 88 (P): CA 63.354 63.354 64.580 -1.226 RESID 88 (P): CB 31.139 31.139 31.202 -0.063 RESID 89 (H): N 118.285 118.285 112.556 5.729 RESID 89 (H): HA 4.218 4.218 4.331 -0.113 RESID 89 (H): C 176.783 176.783 176.154 0.629 RESID 89 (H): CA 56.813 56.813 57.278 -0.465 RESID 89 (H): CB 29.306 29.306 29.891 -0.585 RESID 89 (H): H 7.533 7.533 7.573 -0.040 RESID 90 (T): N 105.838 105.838 106.811 -0.973 RESID 90 (T): HA 4.449 4.449 4.379 0.070 RESID 90 (T): C 176.027 176.027 175.278 0.749 RESID 90 (T): CA 60.832 60.832 61.835 -1.003 RESID 90 (T): CB 70.865 70.865 72.007 -1.142 RESID 90 (T): H 6.580 6.580 7.528 -0.948 RESID 91 (G): N 112.580 112.580 110.397 2.183 RESID 91 (G): C 173.576 173.576 174.585 -1.009 RESID 91 (G): CA 45.465 45.465 44.845 0.620 RESID 91 (G): H 8.118 8.118 8.225 -0.107 RESID 92 (E): N 121.238 121.238 121.057 0.181 RESID 92 (E): HA 4.164 4.164 4.393 -0.229 RESID 92 (E): C 174.703 174.703 175.353 -0.650 RESID 92 (E): CA 57.366 57.366 56.894 0.472 RESID 92 (E): CB 32.374 32.374 30.959 1.415 RESID 92 (E): H 7.558 7.558 7.525 0.033 RESID 93 (V): N 123.143 123.143 121.026 2.117 RESID 93 (V): HA 5.376 5.376 5.300 0.076 RESID 93 (V): C 176.758 176.758 175.803 0.955 RESID 93 (V): CA 60.860 60.860 61.429 -0.569 RESID 93 (V): CB 34.620 34.620 34.459 0.161 RESID 93 (V): H 8.448 8.448 8.573 -0.125 RESID 94 (I): N 123.123 123.123 122.582 0.541 RESID 94 (I): HA 4.721 4.721 4.899 -0.178 RESID 94 (I): C 174.281 174.281 174.041 0.240 RESID 94 (I): CA 59.235 59.235 59.767 -0.533 RESID 94 (I): CB 41.899 41.899 42.437 -0.538 RESID 94 (I): H 8.906 8.906 9.306 -0.400 RESID 95 (E): N 124.172 124.172 122.006 2.166 RESID 95 (E): HA 5.387 5.387 5.335 0.052 RESID 95 (E): C 175.971 175.971 175.225 0.746 RESID 95 (E): CA 54.679 54.679 55.403 -0.724 RESID 95 (E): CB 32.274 32.274 33.108 -0.834 RESID 95 (E): H 8.562 8.562 8.507 0.055 RESID 96 (T): N 115.945 115.945 116.592 -0.647 RESID 96 (T): HA 4.803 4.803 4.686 0.117 RESID 96 (T): C 173.196 173.196 173.633 -0.437 RESID 96 (T): CA 60.160 60.160 59.956 0.204 RESID 96 (T): CB 69.962 69.962 69.859 0.103 RESID 96 (T): H 8.880 8.880 8.901 -0.021 RESID 97 (K): N 125.018 125.018 124.262 0.756 RESID 97 (K): HA 4.717 4.717 4.478 0.239 RESID 97 (K): C 176.865 176.865 176.631 0.234 RESID 97 (K): CA 56.481 56.481 57.202 -0.721 RESID 97 (K): CB 33.226 33.226 32.862 0.364 RESID 97 (K): H 8.791 8.791 8.604 0.187 RESID 98 (G): N 110.685 110.685 106.507 4.178 RESID 98 (G): C 174.664 174.664 175.186 -0.522 RESID 98 (G): CA 45.314 45.314 44.812 0.502 RESID 98 (G): H 8.563 8.563 8.022 0.541 RESID 99 (G): N 108.582 108.582 108.026 0.556 RESID 99 (G): C 174.357 174.357 174.162 0.195 RESID 99 (G): CA 45.323 45.323 43.997 1.326 RESID 99 (G): H 8.448 8.448 8.021 0.427 RESID 100 (N): N 119.762 119.762 118.841 0.921 RESID 100 (N): HA 4.722 4.722 4.520 0.202 RESID 100 (N): C 174.556 174.556 174.441 0.115 RESID 100 (N): CA 52.964 52.964 53.282 -0.319 RESID 100 (N): CB 38.521 38.521 37.438 1.083 RESID 100 (N): H 8.434 8.434 8.467 -0.033 RESID 101 (H): N 123.978 123.978 127.074 -3.096 RESID 101 (H): HA 4.326 4.326 4.620 -0.294 RESID 101 (H): C 176.443 176.443 175.526 0.917 RESID 101 (H): CA 57.774 57.774 55.301 2.473 RESID 101 (H): CB 32.692 32.692 30.420 2.272 RESID 101 (H): H 7.876 7.876 8.077 -0.201 RESID 102 (K): N 128.495 128.495 128.204 0.291 RESID 102 (K): HA 3.891 3.891 3.873 0.018 RESID 102 (K): C 178.607 178.607 177.736 0.871 RESID 102 (K): CA 60.396 60.396 59.324 1.072 RESID 102 (K): CB 32.652 32.652 31.635 1.017 RESID 102 (K): H 8.653 8.653 8.534 0.119 RESID 103 (T): N 119.551 119.551 114.891 4.660 RESID 103 (T): HA 3.863 3.863 3.856 0.007 RESID 103 (T): C 175.324 175.324 176.203 -0.879 RESID 103 (T): CA 66.068 66.068 65.916 0.152 RESID 103 (T): CB 67.815 67.815 68.273 -0.458 RESID 103 (T): H 9.160 9.160 7.714 1.446 RESID 104 (L): N 122.074 122.074 121.968 0.106 RESID 104 (L): HA 3.388 3.388 3.703 -0.315 RESID 104 (L): C 178.813 178.813 177.546 1.267 RESID 104 (L): CA 57.818 57.818 57.612 0.206 RESID 104 (L): CB 41.881 41.881 41.596 0.285 RESID 104 (L): H 7.367 7.367 8.066 -0.699 RESID 105 (K): N 117.865 117.865 119.734 -1.869 RESID 105 (K): HA 3.849 3.849 3.790 0.059 RESID 105 (K): C 179.817 179.817 178.734 1.083 RESID 105 (K): CA 60.391 60.391 60.103 0.287 RESID 105 (K): CB 32.261 32.261 32.131 0.130 RESID 105 (K): H 7.849 7.849 7.551 0.298 RESID 106 (E): N 121.870 121.870 119.178 2.692 RESID 106 (E): HA 4.162 4.162 4.016 0.146 RESID 106 (E): C 180.218 180.218 179.255 0.963 RESID 106 (E): CA 59.431 59.431 59.604 -0.173 RESID 106 (E): CB 29.164 29.164 29.536 -0.372 RESID 106 (E): H 7.648 7.648 8.355 -0.707 RESID 107 (W): N 121.657 121.657 119.627 2.030 RESID 107 (W): HA 5.116 5.116 4.773 0.343 RESID 107 (W): C 179.165 179.165 179.050 0.115 RESID 107 (W): CA 58.579 58.579 58.936 -0.357 RESID 107 (W): CB 29.541 29.541 29.003 0.538 RESID 107 (W): H 8.982 8.982 7.995 0.987 RESID 108 (K): N 120.169 120.169 119.550 0.619 RESID 108 (K): HA 3.713 3.713 3.984 -0.271 RESID 108 (K): C 178.751 178.751 179.563 -0.812 RESID 108 (K): CA 60.859 60.859 59.612 1.247 RESID 108 (K): CB 32.750 32.750 32.134 0.616 RESID 108 (K): H 8.818 8.818 8.568 0.250 RESID 109 (A): N 121.907 121.907 121.587 0.320 RESID 109 (A): HA 4.149 4.149 4.134 0.015 RESID 109 (A): C 178.566 178.566 179.071 -0.505 RESID 109 (A): CA 54.564 54.564 54.473 0.091 RESID 109 (A): CB 18.198 18.198 18.382 -0.184 RESID 109 (A): H 7.837 7.837 7.997 -0.160 RESID 110 (K): N 117.920 117.920 117.103 0.817 RESID 110 (K): HA 3.986 3.986 3.812 0.174 RESID 110 (K): C 177.690 177.690 177.218 0.472 RESID 110 (K): CA 58.485 58.485 58.240 0.245 RESID 110 (K): CB 33.449 33.449 32.248 1.202 RESID 110 (K): H 7.507 7.507 7.915 -0.408 RESID 111 (W): N 116.600 116.600 116.837 -0.237 RESID 111 (W): C 176.424 176.424 176.050 0.374 RESID 111 (W): CB 30.375 30.375 30.823 -0.448 RESID 111 (W): H 8.664 8.664 8.026 0.638 RESID 112 (G): N 111.111 111.111 107.428 3.683 RESID 112 (G): CA 43.957 43.957 44.466 -0.509 RESID 112 (G): H 7.520 7.520 7.599 -0.079 RESID 113 (P): HA 3.970 3.970 4.157 -0.187 RESID 113 (P): C 178.341 178.341 178.427 -0.086 RESID 113 (P): CA 65.860 65.860 64.741 1.119 RESID 113 (P): CB 32.106 32.106 32.156 -0.050 RESID 114 (E): N 118.156 118.156 119.244 -1.088 RESID 114 (E): HA 3.955 3.955 4.032 -0.077 RESID 114 (E): C 179.645 179.645 178.445 1.200 RESID 114 (E): CA 59.912 59.912 59.830 0.082 RESID 114 (E): CB 28.713 28.713 28.946 -0.233 RESID 114 (E): H 8.440 8.440 8.673 -0.233 RESID 115 (A): N 123.599 123.599 123.006 0.593 RESID 115 (A): HA 3.933 3.933 4.025 -0.092 RESID 115 (A): C 179.579 179.579 179.174 0.405 RESID 115 (A): CA 54.530 54.530 54.872 -0.342 RESID 115 (A): CB 17.863 17.863 18.245 -0.382 RESID 115 (A): H 8.156 8.156 7.521 0.635 RESID 116 (V): N 116.701 116.701 116.974 -0.273 RESID 116 (V): HA 1.925 1.925 2.542 -0.617 RESID 116 (V): C 178.521 178.521 178.820 -0.299 RESID 116 (V): CA 64.945 64.945 65.768 -0.823 RESID 116 (V): CB 31.321 31.321 30.737 0.584 RESID 116 (V): H 7.088 7.088 7.928 -0.840 RESID 117 (E): N 116.601 116.601 120.370 -3.769 RESID 117 (E): HA 4.435 4.435 4.354 0.081 RESID 117 (E): C 179.423 179.423 179.436 -0.013 RESID 117 (E): CA 58.707 58.707 58.983 -0.276 RESID 117 (E): CB 28.664 28.664 29.005 -0.341 RESID 117 (E): H 7.863 7.863 8.573 -0.710 RESID 118 (S): N 116.178 116.178 115.565 0.613 RESID 118 (S): HA 4.539 4.539 4.369 0.170 RESID 118 (S): C 175.218 175.218 175.366 -0.148 RESID 118 (S): CA 60.573 60.573 60.929 -0.356 RESID 118 (S): CB 63.655 63.655 62.818 0.837 RESID 118 (S): H 7.570 7.570 7.956 -0.386 RESID 119 (W): N 124.614 124.614 119.277 5.337 RESID 119 (W): HA 5.021 5.021 4.666 0.355 RESID 119 (W): C 176.759 176.759 176.231 0.528 RESID 119 (W): CA 54.810 54.810 55.006 -0.196 RESID 119 (W): CB 28.687 28.687 28.532 0.155 RESID 119 (W): H 7.927 7.927 7.359 0.568 RESID 120 (A): N 122.821 122.821 122.501 0.320 RESID 120 (A): HA 4.761 4.761 4.389 0.372 RESID 120 (A): C 178.400 178.400 177.483 0.917 RESID 120 (A): CA 51.775 51.775 51.808 -0.033 RESID 120 (A): CB 19.824 19.824 19.411 0.413 RESID 120 (A): H 7.304 7.304 7.337 -0.033 RESID 121 (T): N 116.811 116.811 114.677 2.134 RESID 121 (T): HA 4.395 4.395 4.578 -0.183 RESID 121 (T): C 173.569 173.569 173.874 -0.305 RESID 121 (T): CA 61.393 61.393 60.944 0.449 RESID 121 (T): CB 71.097 71.097 70.677 0.420 RESID 121 (T): H 8.689 8.689 8.552 0.137 RESID 122 (L): N 125.883 125.883 128.600 -2.717 RESID 122 (L): HA 4.541 4.541 4.571 -0.030 RESID 122 (L): C 176.974 176.974 177.972 -0.998 RESID 122 (L): CA 55.013 55.013 54.947 0.066 RESID 122 (L): CB 42.365 42.365 42.264 0.101 RESID 122 (L): H 8.486 8.486 8.831 -0.345 RESID 123 (L): N 125.350 125.350 126.663 -1.313 RESID 123 (L): HA 4.361 4.361 4.352 0.009 RESID 123 (L): C 177.665 177.665 177.573 0.092 RESID 123 (L): CA 55.096 55.096 54.724 0.372 RESID 123 (L): CB 42.523 42.523 39.380 3.143 RESID 123 (L): H 8.409 8.409 8.734 -0.325 RESID 124 (G): N 110.271 110.271 107.708 2.563 RESID 124 (G): C 173.812 173.812 174.267 -0.455 RESID 124 (G): CA 45.300 45.300 45.154 0.145 RESID 124 (G): H 8.461 8.461 7.767 0.694 N HA C CA CB H RESID 81 (K): 3.334 0.273 -0.602 -0.223 0.523 0.796 RESID 82 (V): -0.805 -0.005 -0.790 -0.910 1.260 -0.134 RESID 83 (K): -1.367 -0.127 -0.224 0.913 2.196 -0.774 RESID 84 (Q): -2.776 0.261 0.260 -0.860 1.062 -0.038 RESID 85 (Y): 1.361 -0.333 -0.524 1.050 -0.929 -0.094 RESID 86 (K): 2.051 -0.109 -0.509 -0.190 -2.118 -0.874 RESID 87 (N): 4.623 -0.643 ----- 0.448 -0.272 0.006 RESID 88 (P): ----- 0.039 -0.200 -1.226 -0.063 ----- RESID 89 (H): 5.729 -0.113 0.629 -0.465 -0.585 -0.040 RESID 90 (T): -0.973 0.070 0.749 -1.003 -1.142 -0.948 RESID 91 (G): 2.183 ----- -1.009 0.620 ----- -0.107 RESID 92 (E): 0.181 -0.229 -0.650 0.472 1.415 0.033 RESID 93 (V): 2.117 0.076 0.955 -0.569 0.161 -0.125 RESID 94 (I): 0.541 -0.178 0.240 -0.533 -0.538 -0.400 RESID 95 (E): 2.166 0.052 0.746 -0.724 -0.834 0.055 RESID 96 (T): -0.647 0.117 -0.437 0.204 0.103 -0.021 RESID 97 (K): 0.756 0.239 0.234 -0.721 0.364 0.187 RESID 98 (G): 4.178 ----- -0.522 0.502 ----- 0.541 RESID 99 (G): 0.556 ----- 0.195 1.326 ----- 0.427 RESID 100 (N): 0.921 0.202 0.115 -0.319 1.083 -0.033 RESID 101 (H): -3.096 -0.294 0.917 2.473 2.272 -0.201 RESID 102 (K): 0.291 0.018 0.871 1.072 1.017 0.119 RESID 103 (T): 4.660 0.007 -0.879 0.152 -0.458 1.446 RESID 104 (L): 0.106 -0.315 1.267 0.206 0.285 -0.699 RESID 105 (K): -1.869 0.059 1.083 0.287 0.130 0.298 RESID 106 (E): 2.692 0.146 0.963 -0.173 -0.372 -0.707 RESID 107 (W): 2.030 0.343 0.115 -0.357 0.538 0.987 RESID 108 (K): 0.619 -0.271 -0.812 1.247 0.616 0.250 RESID 109 (A): 0.320 0.015 -0.505 0.091 -0.184 -0.160 RESID 110 (K): 0.817 0.174 0.472 0.245 1.202 -0.408 RESID 111 (W): -0.237 ----- 0.374 ----- -0.448 0.638 RESID 112 (G): 3.683 ----- ----- -0.509 ----- -0.079 RESID 113 (P): ----- -0.187 -0.086 1.119 -0.050 ----- RESID 114 (E): -1.088 -0.077 1.200 0.082 -0.233 -0.233 RESID 115 (A): 0.593 -0.092 0.405 -0.342 -0.382 0.635 RESID 116 (V): -0.273 -0.617 -0.299 -0.823 0.584 -0.840 RESID 117 (E): -3.769 0.081 -0.013 -0.276 -0.341 -0.710 RESID 118 (S): 0.613 0.170 -0.148 -0.356 0.837 -0.386 RESID 119 (W): 5.337 0.355 0.528 -0.196 0.155 0.568 RESID 120 (A): 0.320 0.372 0.917 -0.033 0.413 -0.033 RESID 121 (T): 2.134 -0.183 -0.305 0.449 0.420 0.137 RESID 122 (L): -2.717 -0.030 -0.998 0.066 0.101 -0.345 RESID 123 (L): -1.313 0.009 0.092 0.372 3.143 -0.325 RESID 124 (G): 2.563 ----- -0.455 0.145 ----- 0.694 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 43 Average Difference: -0.886 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 49 Average Difference: -0.042 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.642 ppm Count: 43 Average Difference: -0.082 +/- 0.644 ppm DATA CS_STAT_INFO CA RMS: 0.724 ppm Count: 44 Average Difference: -0.063 +/- 0.729 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 40 Average Difference: -0.288 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 43 Average Difference: 0.019 +/- 0.520 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 120.798 1.401 RESID 80 (R): HA 4.352 4.352 4.272 0.080 RESID 80 (R): C 176.133 176.133 175.947 0.186 RESID 80 (R): CA 56.024 56.024 55.865 0.159 RESID 80 (R): CB 31.318 31.318 29.052 2.266 RESID 80 (R): H 8.474 8.474 8.503 -0.029 RESID 81 (K): N 123.340 123.340 120.433 2.907 RESID 81 (K): HA 4.375 4.375 4.168 0.207 RESID 81 (K): C 175.934 175.934 176.856 -0.922 RESID 81 (K): CA 56.097 56.097 56.002 0.095 RESID 81 (K): CB 33.467 33.467 33.244 0.223 RESID 81 (K): H 8.434 8.434 7.644 0.790 RESID 82 (V): N 122.504 122.504 122.852 -0.348 RESID 82 (V): HA 4.181 4.181 4.122 0.059 RESID 82 (V): C 175.028 175.028 175.699 -0.671 RESID 82 (V): CA 62.287 62.287 63.093 -0.805 RESID 82 (V): CB 33.225 33.225 32.286 0.939 RESID 82 (V): H 8.295 8.295 8.483 -0.188 RESID 83 (K): N 126.205 126.205 126.861 -0.656 RESID 83 (K): HA 4.720 4.720 4.944 -0.224 RESID 83 (K): C 174.804 174.804 175.005 -0.201 RESID 83 (K): CA 55.623 55.623 54.733 0.890 RESID 83 (K): CB 35.848 35.848 34.192 1.656 RESID 83 (K): H 8.409 8.409 9.136 -0.727 RESID 84 (Q): N 122.833 122.833 125.104 -2.271 RESID 84 (Q): HA 5.347 5.347 5.141 0.206 RESID 84 (Q): C 174.848 174.848 174.707 0.141 RESID 84 (Q): CA 54.179 54.179 55.061 -0.882 RESID 84 (Q): CB 32.453 32.453 31.592 0.861 RESID 84 (Q): H 8.691 8.691 8.752 -0.061 RESID 85 (Y): N 124.308 124.308 122.461 1.847 RESID 85 (Y): HA 4.981 4.981 5.242 -0.261 RESID 85 (Y): C 174.405 174.405 174.795 -0.390 RESID 85 (Y): CA 57.565 57.565 56.681 0.884 RESID 85 (Y): CB 42.310 42.310 43.222 -0.912 RESID 85 (Y): H 9.414 9.414 9.470 -0.056 RESID 86 (K): N 123.322 123.322 121.851 1.471 RESID 86 (K): HA 5.130 5.130 5.219 -0.089 RESID 86 (K): C 174.008 174.008 174.631 -0.623 RESID 86 (K): CA 54.191 54.191 54.431 -0.240 RESID 86 (K): CB 34.184 34.184 36.017 -1.833 RESID 86 (K): H 7.767 7.767 8.683 -0.916 RESID 87 (N): N 127.360 127.360 123.222 4.138 RESID 87 (N): HA 3.187 3.187 3.931 -0.744 RESID 87 (N): CA 49.491 49.491 49.023 0.468 RESID 87 (N): CB 38.196 38.196 38.538 -0.342 RESID 87 (N): H 8.652 8.652 8.608 0.044 RESID 88 (P): HA 3.837 3.837 4.004 -0.167 RESID 88 (P): C 176.904 176.904 177.225 -0.321 RESID 88 (P): CA 63.354 63.354 64.173 -0.819 RESID 88 (P): CB 31.139 31.139 31.198 -0.059 RESID 89 (H): N 118.285 118.285 117.070 1.215 RESID 89 (H): HA 4.218 4.218 4.213 0.005 RESID 89 (H): C 176.783 176.783 176.408 0.375 RESID 89 (H): CA 56.813 56.813 58.005 -1.192 RESID 89 (H): CB 29.306 29.306 29.322 -0.016 RESID 89 (H): H 7.533 7.533 7.472 0.061 RESID 90 (T): N 105.838 105.838 106.500 -0.662 RESID 90 (T): HA 4.449 4.449 4.450 -0.001 RESID 90 (T): C 176.027 176.027 175.747 0.280 RESID 90 (T): CA 60.832 60.832 61.770 -0.938 RESID 90 (T): CB 70.865 70.865 70.743 0.122 RESID 90 (T): H 6.580 6.580 7.660 -1.080 RESID 91 (G): N 112.580 112.580 110.311 2.269 RESID 91 (G): C 173.576 173.576 174.609 -1.033 RESID 91 (G): CA 45.465 45.465 44.806 0.659 RESID 91 (G): H 8.118 8.118 8.112 0.006 RESID 92 (E): N 121.238 121.238 121.240 -0.002 RESID 92 (E): HA 4.164 4.164 4.332 -0.168 RESID 92 (E): C 174.703 174.703 175.562 -0.859 RESID 92 (E): CA 57.366 57.366 57.292 0.074 RESID 92 (E): CB 32.374 32.374 30.736 1.638 RESID 92 (E): H 7.558 7.558 7.578 -0.020 RESID 93 (V): N 123.143 123.143 121.250 1.893 RESID 93 (V): HA 5.376 5.376 5.377 -0.001 RESID 93 (V): C 176.758 176.758 175.861 0.897 RESID 93 (V): CA 60.860 60.860 61.075 -0.215 RESID 93 (V): CB 34.620 34.620 34.357 0.263 RESID 93 (V): H 8.448 8.448 8.525 -0.077 RESID 94 (I): N 123.123 123.123 122.880 0.243 RESID 94 (I): HA 4.721 4.721 4.911 -0.190 RESID 94 (I): C 174.281 174.281 173.999 0.282 RESID 94 (I): CA 59.235 59.235 59.706 -0.471 RESID 94 (I): CB 41.899 41.899 42.141 -0.242 RESID 94 (I): H 8.906 8.906 9.323 -0.417 RESID 95 (E): N 124.172 124.172 122.144 2.028 RESID 95 (E): HA 5.387 5.387 5.354 0.033 RESID 95 (E): C 175.971 175.971 175.238 0.733 RESID 95 (E): CA 54.679 54.679 55.428 -0.750 RESID 95 (E): CB 32.274 32.274 33.117 -0.844 RESID 95 (E): H 8.562 8.562 8.491 0.071 RESID 96 (T): N 115.945 115.945 116.675 -0.730 RESID 96 (T): HA 4.803 4.803 4.689 0.114 RESID 96 (T): C 173.196 173.196 173.637 -0.441 RESID 96 (T): CA 60.160 60.160 59.959 0.201 RESID 96 (T): CB 69.962 69.962 69.832 0.130 RESID 96 (T): H 8.880 8.880 8.865 0.015 RESID 97 (K): N 125.018 125.018 123.880 1.138 RESID 97 (K): HA 4.717 4.717 4.365 0.352 RESID 97 (K): C 176.865 176.865 176.576 0.289 RESID 97 (K): CA 56.481 56.481 57.035 -0.554 RESID 97 (K): CB 33.226 33.226 32.873 0.353 RESID 97 (K): H 8.791 8.791 8.575 0.216 RESID 98 (G): N 110.685 110.685 106.446 4.239 RESID 98 (G): C 174.664 174.664 175.226 -0.562 RESID 98 (G): CA 45.314 45.314 44.779 0.535 RESID 98 (G): H 8.563 8.563 7.975 0.588 RESID 99 (G): N 108.582 108.582 108.059 0.523 RESID 99 (G): C 174.357 174.357 174.158 0.199 RESID 99 (G): CA 45.323 45.323 43.986 1.337 RESID 99 (G): H 8.448 8.448 7.945 0.503 RESID 100 (N): N 119.762 119.762 118.836 0.926 RESID 100 (N): HA 4.722 4.722 4.511 0.211 RESID 100 (N): C 174.556 174.556 174.431 0.125 RESID 100 (N): CA 52.964 52.964 53.336 -0.372 RESID 100 (N): CB 38.521 38.521 37.444 1.077 RESID 100 (N): H 8.434 8.434 8.462 -0.028 RESID 101 (H): N 123.978 123.978 126.454 -2.476 RESID 101 (H): HA 4.326 4.326 4.706 -0.380 RESID 101 (H): C 176.443 176.443 175.032 1.411 RESID 101 (H): CA 57.774 57.774 55.198 2.576 RESID 101 (H): CB 32.692 32.692 30.465 2.227 RESID 101 (H): H 7.876 7.876 8.189 -0.313 RESID 102 (K): N 128.495 128.495 128.020 0.475 RESID 102 (K): HA 3.891 3.891 3.828 0.063 RESID 102 (K): C 178.607 178.607 177.507 1.100 RESID 102 (K): CA 60.396 60.396 59.237 1.159 RESID 102 (K): CB 32.652 32.652 31.628 1.024 RESID 102 (K): H 8.653 8.653 8.567 0.086 RESID 103 (T): N 119.551 119.551 114.174 5.377 RESID 103 (T): HA 3.863 3.863 3.877 -0.015 RESID 103 (T): C 175.324 175.324 176.335 -1.011 RESID 103 (T): CA 66.068 66.068 66.406 -0.338 RESID 103 (T): CB 67.815 67.815 68.029 -0.214 RESID 103 (T): H 9.160 9.160 7.803 1.357 RESID 104 (L): N 122.074 122.074 121.977 0.097 RESID 104 (L): HA 3.388 3.388 3.705 -0.317 RESID 104 (L): C 178.813 178.813 177.584 1.229 RESID 104 (L): CA 57.818 57.818 57.528 0.290 RESID 104 (L): CB 41.881 41.881 41.544 0.337 RESID 104 (L): H 7.367 7.367 8.156 -0.789 RESID 105 (K): N 117.865 117.865 119.675 -1.810 RESID 105 (K): HA 3.849 3.849 3.790 0.059 RESID 105 (K): C 179.817 179.817 178.726 1.091 RESID 105 (K): CA 60.391 60.391 60.081 0.310 RESID 105 (K): CB 32.261 32.261 32.142 0.119 RESID 105 (K): H 7.849 7.849 7.504 0.345 RESID 106 (E): N 121.870 121.870 119.245 2.625 RESID 106 (E): HA 4.162 4.162 4.017 0.145 RESID 106 (E): C 180.218 180.218 179.264 0.954 RESID 106 (E): CA 59.431 59.431 59.610 -0.179 RESID 106 (E): CB 29.164 29.164 29.526 -0.363 RESID 106 (E): H 7.648 7.648 8.376 -0.728 RESID 107 (W): N 121.657 121.657 119.524 2.133 RESID 107 (W): HA 5.116 5.116 4.804 0.312 RESID 107 (W): C 179.165 179.165 179.037 0.128 RESID 107 (W): CA 58.579 58.579 58.830 -0.251 RESID 107 (W): CB 29.541 29.541 28.988 0.552 RESID 107 (W): H 8.982 8.982 7.860 1.122 RESID 108 (K): N 120.169 120.169 119.551 0.618 RESID 108 (K): HA 3.713 3.713 3.973 -0.260 RESID 108 (K): C 178.751 178.751 179.542 -0.791 RESID 108 (K): CA 60.859 60.859 59.643 1.216 RESID 108 (K): CB 32.750 32.750 32.117 0.633 RESID 108 (K): H 8.818 8.818 8.470 0.348 RESID 109 (A): N 121.907 121.907 121.551 0.356 RESID 109 (A): HA 4.149 4.149 4.134 0.015 RESID 109 (A): C 178.566 178.566 179.106 -0.540 RESID 109 (A): CA 54.564 54.564 54.501 0.063 RESID 109 (A): CB 18.198 18.198 18.393 -0.195 RESID 109 (A): H 7.837 7.837 8.037 -0.200 RESID 110 (K): N 117.920 117.920 117.030 0.890 RESID 110 (K): HA 3.986 3.986 3.833 0.153 RESID 110 (K): C 177.690 177.690 177.209 0.481 RESID 110 (K): CA 58.485 58.485 58.231 0.254 RESID 110 (K): CB 33.449 33.449 32.353 1.096 RESID 110 (K): H 7.507 7.507 7.940 -0.433 RESID 111 (W): N 116.600 116.600 116.987 -0.387 RESID 111 (W): C 176.424 176.424 176.043 0.381 RESID 111 (W): CB 30.375 30.375 30.874 -0.499 RESID 111 (W): H 8.664 8.664 8.070 0.594 RESID 112 (G): N 111.111 111.111 107.529 3.582 RESID 112 (G): CA 43.957 43.957 44.489 -0.532 RESID 112 (G): H 7.520 7.520 7.620 -0.100 RESID 113 (P): HA 3.970 3.970 4.154 -0.184 RESID 113 (P): C 178.341 178.341 178.419 -0.078 RESID 113 (P): CA 65.860 65.860 64.739 1.121 RESID 113 (P): CB 32.106 32.106 32.167 -0.061 RESID 114 (E): N 118.156 118.156 119.140 -0.984 RESID 114 (E): HA 3.955 3.955 3.993 -0.038 RESID 114 (E): C 179.645 179.645 178.213 1.432 RESID 114 (E): CA 59.912 59.912 59.694 0.218 RESID 114 (E): CB 28.713 28.713 28.774 -0.061 RESID 114 (E): H 8.440 8.440 8.732 -0.292 RESID 115 (A): N 123.599 123.599 122.831 0.768 RESID 115 (A): HA 3.933 3.933 4.117 -0.184 RESID 115 (A): C 179.579 179.579 179.313 0.266 RESID 115 (A): CA 54.530 54.530 54.527 0.003 RESID 115 (A): CB 17.863 17.863 18.184 -0.321 RESID 115 (A): H 8.156 8.156 7.853 0.303 RESID 116 (V): N 116.701 116.701 117.369 -0.668 RESID 116 (V): HA 1.925 1.925 2.200 -0.275 RESID 116 (V): C 178.521 178.521 178.126 0.395 RESID 116 (V): CA 64.945 64.945 65.900 -0.955 RESID 116 (V): CB 31.321 31.321 31.471 -0.150 RESID 116 (V): H 7.088 7.088 7.857 -0.769 RESID 117 (E): N 116.601 116.601 118.527 -1.926 RESID 117 (E): HA 4.435 4.435 4.272 0.163 RESID 117 (E): C 179.423 179.423 179.347 0.076 RESID 117 (E): CA 58.707 58.707 59.017 -0.310 RESID 117 (E): CB 28.664 28.664 29.239 -0.575 RESID 117 (E): H 7.863 7.863 8.319 -0.456 RESID 118 (S): N 116.178 116.178 114.462 1.716 RESID 118 (S): HA 4.539 4.539 4.353 0.186 RESID 118 (S): C 175.218 175.218 175.767 -0.549 RESID 118 (S): CA 60.573 60.573 60.101 0.472 RESID 118 (S): CB 63.655 63.655 63.096 0.559 RESID 118 (S): H 7.570 7.570 7.697 -0.127 RESID 119 (W): N 124.614 124.614 119.994 4.620 RESID 119 (W): HA 5.021 5.021 4.603 0.418 RESID 119 (W): C 176.759 176.759 176.132 0.627 RESID 119 (W): CA 54.810 54.810 55.719 -0.909 RESID 119 (W): CB 28.687 28.687 28.760 -0.073 RESID 119 (W): H 7.927 7.927 7.322 0.605 RESID 120 (A): N 122.821 122.821 122.218 0.603 RESID 120 (A): HA 4.761 4.761 4.238 0.523 RESID 120 (A): C 178.400 178.400 177.532 0.868 RESID 120 (A): CA 51.775 51.775 51.916 -0.141 RESID 120 (A): CB 19.824 19.824 19.289 0.535 RESID 120 (A): H 7.304 7.304 7.140 0.164 RESID 121 (T): N 116.811 116.811 115.142 1.669 RESID 121 (T): HA 4.395 4.395 4.586 -0.191 RESID 121 (T): C 173.569 173.569 173.954 -0.385 RESID 121 (T): CA 61.393 61.393 60.859 0.534 RESID 121 (T): CB 71.097 71.097 70.717 0.380 RESID 121 (T): H 8.689 8.689 8.620 0.069 RESID 122 (L): N 125.883 125.883 128.341 -2.458 RESID 122 (L): HA 4.541 4.541 4.636 -0.095 RESID 122 (L): C 176.974 176.974 177.017 -0.043 RESID 122 (L): CA 55.013 55.013 55.801 -0.788 RESID 122 (L): CB 42.365 42.365 42.105 0.260 RESID 122 (L): H 8.486 8.486 8.647 -0.161 RESID 123 (L): N 125.350 125.350 124.660 0.690 RESID 123 (L): HA 4.361 4.361 4.776 -0.415 RESID 123 (L): C 177.665 177.665 177.112 0.553 RESID 123 (L): CA 55.096 55.096 54.041 1.055 RESID 123 (L): CB 42.523 42.523 43.191 -0.669 RESID 123 (L): H 8.409 8.409 8.753 -0.344 RESID 124 (G): N 110.271 110.271 106.755 3.516 RESID 124 (G): C 173.812 173.812 172.800 1.012 RESID 124 (G): CA 45.300 45.300 45.010 0.290 RESID 124 (G): H 8.461 8.461 8.158 0.303 N HA C CA CB H RESID 81 (K): 2.907 0.207 -0.922 0.095 0.223 0.790 RESID 82 (V): -0.348 0.059 -0.671 -0.805 0.939 -0.188 RESID 83 (K): -0.656 -0.224 -0.201 0.890 1.656 -0.727 RESID 84 (Q): -2.271 0.206 0.141 -0.882 0.861 -0.061 RESID 85 (Y): 1.847 -0.261 -0.390 0.884 -0.912 -0.056 RESID 86 (K): 1.471 -0.089 -0.623 -0.240 -1.833 -0.916 RESID 87 (N): 4.138 -0.744 ----- 0.468 -0.342 0.044 RESID 88 (P): ----- -0.167 -0.321 -0.819 -0.059 ----- RESID 89 (H): 1.215 0.005 0.375 -1.192 -0.016 0.061 RESID 90 (T): -0.662 -0.001 0.280 -0.938 0.122 -1.080 RESID 91 (G): 2.269 ----- -1.033 0.659 ----- 0.006 RESID 92 (E): -0.002 -0.168 -0.859 0.074 1.638 -0.020 RESID 93 (V): 1.893 -0.001 0.897 -0.215 0.263 -0.077 RESID 94 (I): 0.243 -0.190 0.282 -0.471 -0.242 -0.417 RESID 95 (E): 2.028 0.033 0.733 -0.750 -0.844 0.071 RESID 96 (T): -0.730 0.114 -0.441 0.201 0.130 0.015 RESID 97 (K): 1.138 0.352 0.289 -0.554 0.353 0.216 RESID 98 (G): 4.239 ----- -0.562 0.535 ----- 0.588 RESID 99 (G): 0.523 ----- 0.199 1.337 ----- 0.503 RESID 100 (N): 0.926 0.211 0.125 -0.372 1.077 -0.028 RESID 101 (H): -2.476 -0.380 1.411 2.576 2.227 -0.313 RESID 102 (K): 0.475 0.063 1.100 1.159 1.024 0.086 RESID 103 (T): 5.377 -0.015 -1.011 -0.338 -0.214 1.357 RESID 104 (L): 0.097 -0.317 1.229 0.290 0.337 -0.789 RESID 105 (K): -1.810 0.059 1.091 0.310 0.119 0.345 RESID 106 (E): 2.625 0.145 0.954 -0.179 -0.363 -0.728 RESID 107 (W): 2.133 0.312 0.128 -0.251 0.552 1.122 RESID 108 (K): 0.618 -0.260 -0.791 1.216 0.633 0.348 RESID 109 (A): 0.356 0.015 -0.540 0.063 -0.195 -0.200 RESID 110 (K): 0.890 0.153 0.481 0.254 1.096 -0.433 RESID 111 (W): -0.387 ----- 0.381 ----- -0.499 0.594 RESID 112 (G): 3.582 ----- ----- -0.532 ----- -0.100 RESID 113 (P): ----- -0.184 -0.078 1.121 -0.061 ----- RESID 114 (E): -0.984 -0.038 1.432 0.218 -0.061 -0.292 RESID 115 (A): 0.768 -0.184 0.266 0.003 -0.321 0.303 RESID 116 (V): -0.668 -0.275 0.395 -0.955 -0.150 -0.769 RESID 117 (E): -1.926 0.163 0.076 -0.310 -0.575 -0.456 RESID 118 (S): 1.716 0.186 -0.549 0.472 0.559 -0.127 RESID 119 (W): 4.620 0.418 0.627 -0.909 -0.073 0.605 RESID 120 (A): 0.603 0.523 0.868 -0.141 0.535 0.164 RESID 121 (T): 1.669 -0.191 -0.385 0.534 0.380 0.069 RESID 122 (L): -2.458 -0.095 -0.043 -0.788 0.260 -0.161 RESID 123 (L): 0.690 -0.415 0.553 1.055 -0.669 -0.344 RESID 124 (G): 3.516 ----- 1.012 0.290 ----- 0.303 DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 43 Average Difference: -0.944 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 49 Average Difference: -0.028 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.690 ppm Count: 43 Average Difference: -0.142 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 0.766 ppm Count: 44 Average Difference: -0.073 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 40 Average Difference: -0.246 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 43 Average Difference: 0.017 +/- 0.508 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.199 122.199 119.875 2.324 RESID 80 (R): HA 4.352 4.352 3.984 0.368 RESID 80 (R): C 176.133 176.133 175.194 0.939 RESID 80 (R): CA 56.024 56.024 56.456 -0.433 RESID 80 (R): CB 31.318 31.318 29.130 2.188 RESID 80 (R): H 8.474 8.474 8.494 -0.020 RESID 81 (K): N 123.340 123.340 119.724 3.616 RESID 81 (K): HA 4.375 4.375 4.199 0.176 RESID 81 (K): C 175.934 175.934 177.276 -1.342 RESID 81 (K): CA 56.097 56.097 55.981 0.116 RESID 81 (K): CB 33.467 33.467 33.150 0.317 RESID 81 (K): H 8.434 8.434 7.682 0.752 RESID 82 (V): N 122.504 122.504 122.059 0.445 RESID 82 (V): HA 4.181 4.181 4.089 0.092 RESID 82 (V): C 175.028 175.028 175.950 -0.922 RESID 82 (V): CA 62.287 62.287 63.277 -0.990 RESID 82 (V): CB 33.225 33.225 31.629 1.596 RESID 82 (V): H 8.295 8.295 8.487 -0.192 RESID 83 (K): N 126.205 126.205 127.282 -1.077 RESID 83 (K): HA 4.720 4.720 4.891 -0.172 RESID 83 (K): C 174.804 174.804 175.252 -0.448 RESID 83 (K): CA 55.623 55.623 54.882 0.741 RESID 83 (K): CB 35.848 35.848 33.733 2.115 RESID 83 (K): H 8.409 8.409 9.160 -0.751 RESID 84 (Q): N 122.833 122.833 125.310 -2.477 RESID 84 (Q): HA 5.347 5.347 5.095 0.252 RESID 84 (Q): C 174.848 174.848 174.734 0.114 RESID 84 (Q): CA 54.179 54.179 55.191 -1.012 RESID 84 (Q): CB 32.453 32.453 31.517 0.936 RESID 84 (Q): H 8.691 8.691 8.774 -0.083 RESID 85 (Y): N 124.308 124.308 122.624 1.684 RESID 85 (Y): HA 4.981 4.981 5.281 -0.300 RESID 85 (Y): C 174.405 174.405 174.889 -0.484 RESID 85 (Y): CA 57.565 57.565 56.599 0.966 RESID 85 (Y): CB 42.310 42.310 43.199 -0.889 RESID 85 (Y): H 9.414 9.414 9.514 -0.100 RESID 86 (K): N 123.322 123.322 121.492 1.830 RESID 86 (K): HA 5.130 5.130 5.238 -0.108 RESID 86 (K): C 174.008 174.008 174.513 -0.505 RESID 86 (K): CA 54.191 54.191 54.432 -0.241 RESID 86 (K): CB 34.184 34.184 36.234 -2.050 RESID 86 (K): H 7.767 7.767 8.680 -0.913 RESID 87 (N): N 127.360 127.360 122.922 4.438 RESID 87 (N): HA 3.187 3.187 3.859 -0.672 RESID 87 (N): CA 49.491 49.491 49.067 0.424 RESID 87 (N): CB 38.196 38.196 38.501 -0.305 RESID 87 (N): H 8.652 8.652 8.656 -0.004 RESID 88 (P): HA 3.837 3.837 3.808 0.029 RESID 88 (P): C 176.904 176.904 177.120 -0.216 RESID 88 (P): CA 63.354 63.354 64.593 -1.239 RESID 88 (P): CB 31.139 31.139 31.220 -0.081 RESID 89 (H): N 118.285 118.285 112.323 5.962 RESID 89 (H): HA 4.218 4.218 4.333 -0.115 RESID 89 (H): C 176.783 176.783 176.193 0.590 RESID 89 (H): CA 56.813 56.813 57.374 -0.561 RESID 89 (H): CB 29.306 29.306 30.031 -0.725 RESID 89 (H): H 7.533 7.533 7.566 -0.033 RESID 90 (T): N 105.838 105.838 107.150 -1.312 RESID 90 (T): HA 4.449 4.449 4.317 0.132 RESID 90 (T): C 176.027 176.027 175.443 0.584 RESID 90 (T): CA 60.832 60.832 61.783 -0.951 RESID 90 (T): CB 70.865 70.865 72.194 -1.329 RESID 90 (T): H 6.580 6.580 7.511 -0.931 RESID 91 (G): N 112.580 112.580 111.467 1.113 RESID 91 (G): C 173.576 173.576 174.405 -0.829 RESID 91 (G): CA 45.465 45.465 44.865 0.600 RESID 91 (G): H 8.118 8.118 8.228 -0.110 RESID 92 (E): N 121.238 121.238 121.022 0.216 RESID 92 (E): HA 4.164 4.164 4.384 -0.220 RESID 92 (E): C 174.703 174.703 175.357 -0.654 RESID 92 (E): CA 57.366 57.366 56.917 0.449 RESID 92 (E): CB 32.374 32.374 30.925 1.449 RESID 92 (E): H 7.558 7.558 7.513 0.045 RESID 93 (V): N 123.143 123.143 120.898 2.245 RESID 93 (V): HA 5.376 5.376 5.313 0.063 RESID 93 (V): C 176.758 176.758 175.806 0.952 RESID 93 (V): CA 60.860 60.860 61.438 -0.578 RESID 93 (V): CB 34.620 34.620 34.477 0.143 RESID 93 (V): H 8.448 8.448 8.578 -0.130 RESID 94 (I): N 123.123 123.123 122.568 0.555 RESID 94 (I): HA 4.721 4.721 4.910 -0.189 RESID 94 (I): C 174.281 174.281 174.027 0.254 RESID 94 (I): CA 59.235 59.235 59.738 -0.503 RESID 94 (I): CB 41.899 41.899 42.448 -0.549 RESID 94 (I): H 8.906 8.906 9.308 -0.402 RESID 95 (E): N 124.172 124.172 120.940 3.232 RESID 95 (E): HA 5.387 5.387 5.404 -0.017 RESID 95 (E): C 175.971 175.971 175.040 0.931 RESID 95 (E): CA 54.679 54.679 55.363 -0.684 RESID 95 (E): CB 32.274 32.274 33.158 -0.884 RESID 95 (E): H 8.562 8.562 8.383 0.179 RESID 96 (T): N 115.945 115.945 115.891 0.054 RESID 96 (T): HA 4.803 4.803 4.655 0.148 RESID 96 (T): C 173.196 173.196 173.943 -0.747 RESID 96 (T): CA 60.160 60.160 59.963 0.197 RESID 96 (T): CB 69.962 69.962 70.217 -0.255 RESID 96 (T): H 8.880 8.880 8.785 0.095 RESID 97 (K): N 125.018 125.018 123.768 1.250 RESID 97 (K): HA 4.717 4.717 4.304 0.413 RESID 97 (K): C 176.865 176.865 176.560 0.305 RESID 97 (K): CA 56.481 56.481 57.140 -0.659 RESID 97 (K): CB 33.226 33.226 32.807 0.419 RESID 97 (K): H 8.791 8.791 8.614 0.177 RESID 98 (G): N 110.685 110.685 106.383 4.302 RESID 98 (G): C 174.664 174.664 175.229 -0.565 RESID 98 (G): CA 45.314 45.314 44.769 0.545 RESID 98 (G): H 8.563 8.563 7.977 0.586 RESID 99 (G): N 108.582 108.582 108.045 0.537 RESID 99 (G): C 174.357 174.357 174.166 0.191 RESID 99 (G): CA 45.323 45.323 44.002 1.321 RESID 99 (G): H 8.448 8.448 7.975 0.473 RESID 100 (N): N 119.762 119.762 118.857 0.905 RESID 100 (N): HA 4.722 4.722 4.513 0.209 RESID 100 (N): C 174.556 174.556 174.428 0.128 RESID 100 (N): CA 52.964 52.964 53.329 -0.365 RESID 100 (N): CB 38.521 38.521 37.434 1.087 RESID 100 (N): H 8.434 8.434 8.461 -0.027 RESID 101 (H): N 123.978 123.978 126.462 -2.484 RESID 101 (H): HA 4.326 4.326 4.652 -0.326 RESID 101 (H): C 176.443 176.443 175.315 1.128 RESID 101 (H): CA 57.774 57.774 55.195 2.579 RESID 101 (H): CB 32.692 32.692 30.507 2.185 RESID 101 (H): H 7.876 7.876 8.028 -0.152 RESID 102 (K): N 128.495 128.495 128.233 0.262 RESID 102 (K): HA 3.891 3.891 3.818 0.073 RESID 102 (K): C 178.607 178.607 177.611 0.996 RESID 102 (K): CA 60.396 60.396 59.281 1.115 RESID 102 (K): CB 32.652 32.652 31.629 1.023 RESID 102 (K): H 8.653 8.653 8.593 0.060 RESID 103 (T): N 119.551 119.551 114.615 4.936 RESID 103 (T): HA 3.863 3.863 3.826 0.037 RESID 103 (T): C 175.324 175.324 176.155 -0.831 RESID 103 (T): CA 66.068 66.068 66.059 0.009 RESID 103 (T): CB 67.815 67.815 68.281 -0.466 RESID 103 (T): H 9.160 9.160 7.756 1.404 RESID 104 (L): N 122.074 122.074 122.059 0.015 RESID 104 (L): HA 3.388 3.388 3.695 -0.307 RESID 104 (L): C 178.813 178.813 177.553 1.260 RESID 104 (L): CA 57.818 57.818 57.540 0.278 RESID 104 (L): CB 41.881 41.881 41.531 0.350 RESID 104 (L): H 7.367 7.367 8.084 -0.717 RESID 105 (K): N 117.865 117.865 119.645 -1.780 RESID 105 (K): HA 3.849 3.849 3.799 0.050 RESID 105 (K): C 179.817 179.817 178.756 1.061 RESID 105 (K): CA 60.391 60.391 60.075 0.316 RESID 105 (K): CB 32.261 32.261 32.146 0.115 RESID 105 (K): H 7.849 7.849 7.553 0.296 RESID 106 (E): N 121.870 121.870 119.325 2.545 RESID 106 (E): HA 4.162 4.162 4.012 0.150 RESID 106 (E): C 180.218 180.218 179.246 0.972 RESID 106 (E): CA 59.431 59.431 59.619 -0.188 RESID 106 (E): CB 29.164 29.164 29.537 -0.373 RESID 106 (E): H 7.648 7.648 8.361 -0.713 RESID 107 (W): N 121.657 121.657 119.578 2.079 RESID 107 (W): HA 5.116 5.116 4.756 0.359 RESID 107 (W): C 179.165 179.165 179.020 0.145 RESID 107 (W): CA 58.579 58.579 58.871 -0.292 RESID 107 (W): CB 29.541 29.541 28.979 0.562 RESID 107 (W): H 8.982 8.982 7.942 1.040 RESID 108 (K): N 120.169 120.169 119.505 0.664 RESID 108 (K): HA 3.713 3.713 3.962 -0.249 RESID 108 (K): C 178.751 178.751 179.520 -0.769 RESID 108 (K): CA 60.859 60.859 59.664 1.195 RESID 108 (K): CB 32.750 32.750 32.109 0.641 RESID 108 (K): H 8.818 8.818 8.480 0.338 RESID 109 (A): N 121.907 121.907 121.408 0.499 RESID 109 (A): HA 4.149 4.149 4.129 0.020 RESID 109 (A): C 178.566 178.566 179.089 -0.523 RESID 109 (A): CA 54.564 54.564 54.470 0.094 RESID 109 (A): CB 18.198 18.198 18.387 -0.189 RESID 109 (A): H 7.837 7.837 7.988 -0.151 RESID 110 (K): N 117.920 117.920 117.033 0.887 RESID 110 (K): HA 3.986 3.986 3.816 0.170 RESID 110 (K): C 177.690 177.690 177.171 0.519 RESID 110 (K): CA 58.485 58.485 58.193 0.292 RESID 110 (K): CB 33.449 33.449 32.285 1.164 RESID 110 (K): H 7.507 7.507 7.893 -0.386 RESID 111 (W): N 116.600 116.600 116.955 -0.355 RESID 111 (W): C 176.424 176.424 176.007 0.417 RESID 111 (W): CB 30.375 30.375 30.755 -0.379 RESID 111 (W): H 8.664 8.664 8.024 0.640 RESID 112 (G): N 111.111 111.111 107.531 3.580 RESID 112 (G): CA 43.957 43.957 44.480 -0.523 RESID 112 (G): H 7.520 7.520 7.615 -0.095 RESID 113 (P): HA 3.970 3.970 4.154 -0.184 RESID 113 (P): C 178.341 178.341 178.419 -0.078 RESID 113 (P): CA 65.860 65.860 64.748 1.112 RESID 113 (P): CB 32.106 32.106 32.160 -0.054 RESID 114 (E): N 118.156 118.156 119.144 -0.988 RESID 114 (E): HA 3.955 3.955 3.991 -0.036 RESID 114 (E): C 179.645 179.645 178.221 1.424 RESID 114 (E): CA 59.912 59.912 59.701 0.211 RESID 114 (E): CB 28.713 28.713 28.767 -0.054 RESID 114 (E): H 8.440 8.440 8.726 -0.286 RESID 115 (A): N 123.599 123.599 122.893 0.706 RESID 115 (A): HA 3.933 3.933 4.108 -0.175 RESID 115 (A): C 179.579 179.579 179.372 0.207 RESID 115 (A): CA 54.530 54.530 54.670 -0.140 RESID 115 (A): CB 17.863 17.863 18.106 -0.243 RESID 115 (A): H 8.156 8.156 7.846 0.310 RESID 116 (V): N 116.701 116.701 117.090 -0.389 RESID 116 (V): HA 1.925 1.925 2.359 -0.434 RESID 116 (V): C 178.521 178.521 178.206 0.315 RESID 116 (V): CA 64.945 64.945 66.027 -1.082 RESID 116 (V): CB 31.321 31.321 30.834 0.487 RESID 116 (V): H 7.088 7.088 7.920 -0.832 RESID 117 (E): N 116.601 116.601 118.813 -2.212 RESID 117 (E): HA 4.435 4.435 4.278 0.157 RESID 117 (E): C 179.423 179.423 179.704 -0.281 RESID 117 (E): CA 58.707 58.707 58.996 -0.289 RESID 117 (E): CB 28.664 28.664 29.189 -0.525 RESID 117 (E): H 7.863 7.863 8.378 -0.515 RESID 118 (S): N 116.178 116.178 114.814 1.364 RESID 118 (S): HA 4.539 4.539 4.329 0.210 RESID 118 (S): C 175.218 175.218 175.721 -0.503 RESID 118 (S): CA 60.573 60.573 60.226 0.347 RESID 118 (S): CB 63.655 63.655 63.050 0.605 RESID 118 (S): H 7.570 7.570 7.710 -0.140 RESID 119 (W): N 124.614 124.614 119.815 4.799 RESID 119 (W): HA 5.021 5.021 4.611 0.410 RESID 119 (W): C 176.759 176.759 176.095 0.664 RESID 119 (W): CA 54.810 54.810 55.701 -0.891 RESID 119 (W): CB 28.687 28.687 28.701 -0.014 RESID 119 (W): H 7.927 7.927 7.280 0.647 RESID 120 (A): N 122.821 122.821 122.180 0.641 RESID 120 (A): HA 4.761 4.761 4.222 0.539 RESID 120 (A): C 178.400 178.400 177.436 0.964 RESID 120 (A): CA 51.775 51.775 51.869 -0.094 RESID 120 (A): CB 19.824 19.824 19.268 0.556 RESID 120 (A): H 7.304 7.304 7.210 0.094 RESID 121 (T): N 116.811 116.811 115.130 1.681 RESID 121 (T): HA 4.395 4.395 4.577 -0.182 RESID 121 (T): C 173.569 173.569 173.913 -0.344 RESID 121 (T): CA 61.393 61.393 60.906 0.487 RESID 121 (T): CB 71.097 71.097 70.875 0.222 RESID 121 (T): H 8.689 8.689 8.670 0.019 RESID 122 (L): N 125.883 125.883 128.688 -2.805 RESID 122 (L): HA 4.541 4.541 4.603 -0.062 RESID 122 (L): C 176.974 176.974 177.365 -0.391 RESID 122 (L): CA 55.013 55.013 54.865 0.148 RESID 122 (L): CB 42.365 42.365 42.319 0.046 RESID 122 (L): H 8.486 8.486 8.968 -0.482 RESID 123 (L): N 125.350 125.350 125.110 0.240 RESID 123 (L): HA 4.361 4.361 4.291 0.070 RESID 123 (L): C 177.665 177.665 176.499 1.166 RESID 123 (L): CA 55.096 55.096 55.002 0.094 RESID 123 (L): CB 42.523 42.523 39.282 3.241 RESID 123 (L): H 8.409 8.409 8.656 -0.247 RESID 124 (G): N 110.271 110.271 106.119 4.152 RESID 124 (G): C 173.812 173.812 173.133 0.679 RESID 124 (G): CA 45.300 45.300 45.491 -0.191 RESID 124 (G): H 8.461 8.461 8.055 0.406 N HA C CA CB H RESID 81 (K): 3.616 0.176 -1.342 0.116 0.317 0.752 RESID 82 (V): 0.445 0.092 -0.922 -0.990 1.596 -0.192 RESID 83 (K): -1.077 -0.172 -0.448 0.741 2.115 -0.751 RESID 84 (Q): -2.477 0.252 0.114 -1.012 0.936 -0.083 RESID 85 (Y): 1.684 -0.300 -0.484 0.966 -0.889 -0.100 RESID 86 (K): 1.830 -0.108 -0.505 -0.241 -2.050 -0.913 RESID 87 (N): 4.438 -0.672 ----- 0.424 -0.305 -0.004 RESID 88 (P): ----- 0.029 -0.216 -1.239 -0.081 ----- RESID 89 (H): 5.962 -0.115 0.590 -0.561 -0.725 -0.033 RESID 90 (T): -1.312 0.132 0.584 -0.951 -1.329 -0.931 RESID 91 (G): 1.113 ----- -0.829 0.600 ----- -0.110 RESID 92 (E): 0.216 -0.220 -0.654 0.449 1.449 0.045 RESID 93 (V): 2.245 0.063 0.952 -0.578 0.143 -0.130 RESID 94 (I): 0.555 -0.189 0.254 -0.503 -0.549 -0.402 RESID 95 (E): 3.232 -0.017 0.931 -0.684 -0.884 0.179 RESID 96 (T): 0.054 0.148 -0.747 0.197 -0.255 0.095 RESID 97 (K): 1.250 0.413 0.305 -0.659 0.419 0.177 RESID 98 (G): 4.302 ----- -0.565 0.545 ----- 0.586 RESID 99 (G): 0.537 ----- 0.191 1.321 ----- 0.473 RESID 100 (N): 0.905 0.209 0.128 -0.365 1.087 -0.027 RESID 101 (H): -2.484 -0.326 1.128 2.579 2.185 -0.152 RESID 102 (K): 0.262 0.073 0.996 1.115 1.023 0.060 RESID 103 (T): 4.936 0.037 -0.831 0.009 -0.466 1.404 RESID 104 (L): 0.015 -0.307 1.260 0.278 0.350 -0.717 RESID 105 (K): -1.780 0.050 1.061 0.316 0.115 0.296 RESID 106 (E): 2.545 0.150 0.972 -0.188 -0.373 -0.713 RESID 107 (W): 2.079 0.359 0.145 -0.292 0.562 1.040 RESID 108 (K): 0.664 -0.249 -0.769 1.195 0.641 0.338 RESID 109 (A): 0.499 0.020 -0.523 0.094 -0.189 -0.151 RESID 110 (K): 0.887 0.170 0.519 0.292 1.164 -0.386 RESID 111 (W): -0.355 ----- 0.417 ----- -0.379 0.640 RESID 112 (G): 3.580 ----- ----- -0.523 ----- -0.095 RESID 113 (P): ----- -0.184 -0.078 1.112 -0.054 ----- RESID 114 (E): -0.988 -0.036 1.424 0.211 -0.054 -0.286 RESID 115 (A): 0.706 -0.175 0.207 -0.140 -0.243 0.310 RESID 116 (V): -0.389 -0.434 0.315 -1.082 0.487 -0.832 RESID 117 (E): -2.212 0.157 -0.281 -0.289 -0.525 -0.515 RESID 118 (S): 1.364 0.210 -0.503 0.347 0.605 -0.140 RESID 119 (W): 4.799 0.410 0.664 -0.891 -0.014 0.647 RESID 120 (A): 0.641 0.539 0.964 -0.094 0.556 0.094 RESID 121 (T): 1.681 -0.182 -0.344 0.487 0.222 0.019 RESID 122 (L): -2.805 -0.062 -0.391 0.148 0.046 -0.482 RESID 123 (L): 0.240 0.070 1.166 0.094 3.241 -0.247 RESID 124 (G): 4.152 ----- 0.679 -0.191 ----- 0.406 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 43 Average Difference: -1.113 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 49 Average Difference: -0.057 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.729 ppm Count: 43 Average Difference: -0.151 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 44 Average Difference: -0.039 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 40 Average Difference: -0.302 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 43 Average Difference: 0.020 +/- 0.503 ppm