For BMRB entry 19773: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 119.852 2.819 RESID -2 (L): HA 4.278 4.278 4.183 0.095 RESID -2 (L): CA 55.285 55.285 55.648 -0.363 RESID -2 (L): CB 41.838 41.838 42.330 -0.492 RESID -2 (L): H 8.698 8.698 7.714 0.984 RESID -1 (G): N 109.817 109.817 104.009 5.808 RESID -1 (G): CA 45.098 45.098 44.225 0.873 RESID -1 (G): H 8.535 8.535 7.535 1.000 RESID 75 (K): N 122.983 122.983 119.720 3.263 RESID 75 (K): HA 4.216 4.216 4.235 -0.019 RESID 75 (K): CA 56.371 56.371 56.656 -0.285 RESID 75 (K): CB 32.488 32.488 32.986 -0.498 RESID 75 (K): H 8.411 8.411 7.899 0.512 RESID 76 (I): N 122.749 122.749 121.741 1.008 RESID 76 (I): HA 4.059 4.059 4.024 0.035 RESID 76 (I): CA 61.181 61.181 61.179 0.002 RESID 76 (I): CB 38.371 38.371 38.464 -0.093 RESID 76 (I): H 8.242 8.242 7.466 0.776 RESID 77 (A): N 127.358 127.358 130.546 -3.188 RESID 77 (A): HA 4.183 4.183 4.253 -0.070 RESID 77 (A): CA 52.609 52.609 51.917 0.692 RESID 77 (A): CB 18.812 18.812 19.262 -0.450 RESID 77 (A): H 8.463 8.463 8.164 0.299 RESID 78 (Q): N 119.077 119.077 121.760 -2.683 RESID 78 (Q): HA 4.214 4.214 4.285 -0.071 RESID 78 (Q): CA 55.596 55.596 55.803 -0.207 RESID 78 (Q): CB 29.016 29.016 29.311 -0.295 RESID 78 (Q): H 8.359 8.359 8.347 0.012 RESID 79 (M): N 121.781 121.781 121.382 0.399 RESID 79 (M): HA 4.450 4.450 4.743 -0.293 RESID 79 (M): CA 55.906 55.906 54.653 1.253 RESID 79 (M): CB 34.019 34.019 32.930 1.089 RESID 79 (M): H 8.360 8.360 8.208 0.152 RESID 83 (E): N 120.249 120.249 121.644 -1.395 RESID 83 (E): HA 4.056 4.056 4.106 -0.050 RESID 83 (E): CA 58.801 58.801 58.812 -0.011 RESID 83 (E): CB 29.315 29.315 29.171 0.144 RESID 83 (E): H 8.776 8.776 8.685 0.091 RESID 84 (Q): N 119.958 119.958 119.933 0.025 RESID 84 (Q): HA 3.985 3.985 4.091 -0.106 RESID 84 (Q): CA 57.908 57.908 58.406 -0.498 RESID 84 (Q): CB 28.390 28.390 28.663 -0.274 RESID 84 (Q): H 8.037 8.037 7.800 0.237 RESID 85 (F): N 121.733 121.733 120.819 0.914 RESID 85 (F): HA 4.305 4.305 4.092 0.213 RESID 85 (F): CA 60.256 60.256 61.412 -1.156 RESID 85 (F): CB 38.716 38.716 38.859 -0.143 RESID 85 (F): H 8.652 8.652 8.600 0.052 RESID 86 (A): N 121.811 121.811 122.110 -0.299 RESID 86 (A): HA 4.052 4.052 3.933 0.119 RESID 86 (A): CA 54.315 54.315 55.112 -0.797 RESID 86 (A): CB 18.074 18.074 18.146 -0.072 RESID 86 (A): H 8.209 8.209 7.878 0.331 RESID 87 (L): N 119.780 119.780 118.928 0.852 RESID 87 (L): HA 4.137 4.137 3.884 0.253 RESID 87 (L): CA 56.826 56.826 57.498 -0.672 RESID 87 (L): CB 41.605 41.605 41.535 0.070 RESID 87 (L): H 7.877 7.877 7.915 -0.038 RESID 88 (A): N 122.593 122.593 122.654 -0.061 RESID 88 (A): HA 4.052 4.052 3.925 0.127 RESID 88 (A): CA 54.021 54.021 55.166 -1.145 RESID 88 (A): CB 17.768 17.768 17.971 -0.203 RESID 88 (A): H 8.020 8.020 7.932 0.088 RESID 89 (L): N 120.028 120.028 119.654 0.374 RESID 89 (L): HA 4.052 4.052 3.972 0.080 RESID 89 (L): CA 56.502 56.502 57.801 -1.299 RESID 89 (L): CB 41.538 41.538 41.473 0.065 RESID 89 (L): H 8.021 8.021 7.577 0.444 RESID 90 (K): N 120.483 120.483 118.673 1.810 RESID 90 (K): HA 4.148 4.148 3.963 0.185 RESID 90 (K): CA 57.557 57.557 59.058 -1.501 RESID 90 (K): CB 32.215 32.215 31.913 0.302 RESID 90 (K): H 7.896 7.896 7.713 0.183 RESID 91 (M): N 119.156 119.156 119.653 -0.497 RESID 91 (M): HA 4.291 4.291 4.179 0.112 RESID 91 (M): CA 56.541 56.541 57.571 -1.030 RESID 91 (M): H 8.320 8.320 8.614 -0.294 RESID 92 (S): N 116.382 116.382 115.602 0.780 RESID 92 (S): HA 4.291 4.291 4.096 0.195 RESID 92 (S): CA 59.584 59.584 61.825 -2.240 RESID 92 (S): CB 63.074 63.074 62.125 0.949 RESID 92 (S): H 8.297 8.297 8.335 -0.038 RESID 93 (E): N 122.202 122.202 121.761 0.441 RESID 93 (E): HA 4.135 4.135 4.027 0.108 RESID 93 (E): CA 57.508 57.508 58.980 -1.472 RESID 93 (E): CB 29.613 29.613 29.075 0.538 RESID 93 (E): H 8.313 8.313 7.875 0.438 RESID 94 (Q): N 119.546 119.546 118.017 1.529 RESID 94 (Q): HA 4.135 4.135 4.095 0.040 RESID 94 (Q): CA 56.877 56.877 58.133 -1.256 RESID 94 (Q): CB 28.826 28.826 28.642 0.184 RESID 94 (Q): H 8.177 8.177 7.956 0.221 RESID 95 (E): N 121.030 121.030 116.046 4.984 RESID 95 (E): HA 4.066 4.066 4.344 -0.278 RESID 95 (E): CA 57.161 57.161 56.008 1.153 RESID 95 (E): CB 29.906 29.906 29.939 -0.033 RESID 95 (E): H 8.281 8.281 7.963 0.318 RESID 96 (A): N 123.530 123.530 119.460 4.070 RESID 96 (A): HA 4.183 4.183 3.917 0.266 RESID 96 (A): CA 52.759 52.759 53.438 -0.679 RESID 96 (A): CB 18.405 18.405 16.775 1.630 RESID 96 (A): H 8.242 8.242 7.870 0.372 RESID 97 (R): N 119.624 119.624 118.780 0.844 RESID 97 (R): HA 4.209 4.209 4.140 0.069 RESID 97 (R): CA 56.469 56.469 57.782 -1.313 RESID 97 (R): CB 30.641 30.641 31.063 -0.422 RESID 97 (R): H 8.131 8.131 8.091 0.040 RESID 98 (E): N 121.837 121.837 120.865 0.972 RESID 98 (E): HA 4.177 4.177 4.296 -0.119 RESID 98 (E): CA 56.531 56.531 56.200 0.331 RESID 98 (E): CB 29.665 29.665 28.273 1.392 RESID 98 (E): H 8.374 8.374 8.366 0.008 RESID 99 (V): N 121.265 121.265 122.682 -1.417 RESID 99 (V): HA 3.974 3.974 4.194 -0.220 RESID 99 (V): CA 62.503 62.503 61.477 1.026 RESID 99 (V): CB 32.457 32.457 32.899 -0.442 RESID 99 (V): H 8.261 8.261 7.615 0.646 RESID 100 (N): N 122.280 122.280 121.759 0.521 RESID 100 (N): HA 4.718 4.718 4.755 -0.037 RESID 100 (N): CA 53.117 53.117 53.200 -0.083 RESID 100 (N): CB 38.768 38.768 39.517 -0.748 RESID 100 (N): H 8.639 8.639 8.392 0.247 RESID 101 (S): N 117.046 117.046 117.405 -0.359 RESID 101 (S): HA 4.349 4.349 4.043 0.306 RESID 101 (S): CA 58.970 58.970 61.616 -2.646 RESID 101 (S): CB 63.397 63.397 63.246 0.151 RESID 101 (S): H 8.542 8.542 8.899 -0.357 RESID 102 (Q): N 122.514 122.514 117.914 4.600 RESID 102 (Q): HA 4.203 4.203 4.233 -0.030 RESID 102 (Q): CA 57.170 57.170 58.593 -1.423 RESID 102 (Q): CB 28.389 28.389 28.030 0.359 RESID 102 (Q): H 8.594 8.594 8.412 0.182 RESID 103 (E): N 120.874 120.874 119.785 1.089 RESID 103 (E): HA 4.093 4.093 4.094 -0.001 RESID 103 (E): CA 57.993 57.993 59.099 -1.106 RESID 103 (E): CB 29.489 29.489 28.718 0.771 RESID 103 (E): H 8.496 8.496 8.563 -0.067 RESID 104 (E): N 120.874 120.874 118.360 2.514 RESID 104 (E): HA 4.122 4.122 4.039 0.083 RESID 104 (E): CA 57.847 57.847 59.306 -1.459 RESID 104 (E): CB 29.643 29.643 29.214 0.429 RESID 104 (E): H 8.379 8.379 8.388 -0.009 RESID 105 (E): N 121.421 121.421 118.474 2.947 RESID 105 (E): HA 4.121 4.121 4.034 0.087 RESID 105 (E): CA 58.082 58.082 59.175 -1.093 RESID 105 (E): H 8.437 8.437 7.850 0.587 RESID 106 (E): N 120.640 120.640 119.908 0.732 RESID 106 (E): HA 4.004 4.004 4.027 -0.023 RESID 106 (E): CA 58.675 58.675 58.682 -0.007 RESID 106 (E): CB 29.321 29.321 29.542 -0.221 RESID 106 (E): H 8.463 8.463 7.672 0.791 RESID 107 (E): N 120.249 120.249 120.132 0.117 RESID 107 (E): HA 4.045 4.045 4.002 0.043 RESID 107 (E): CA 59.002 59.002 59.258 -0.256 RESID 107 (E): CB 29.036 29.036 29.365 -0.329 RESID 107 (E): H 8.385 8.385 7.988 0.397 RESID 108 (E): N 120.902 120.902 119.031 1.871 RESID 108 (E): HA 4.128 4.128 4.024 0.104 RESID 108 (E): CA 58.402 58.402 59.448 -1.046 RESID 108 (E): CB 28.820 28.820 29.437 -0.617 RESID 108 (E): H 8.125 8.125 7.853 0.272 RESID 109 (L): N 120.327 120.327 119.989 0.338 RESID 109 (L): HA 3.994 3.994 4.065 -0.071 RESID 109 (L): CA 57.460 57.460 57.750 -0.290 RESID 109 (L): CB 41.485 41.485 41.490 -0.005 RESID 109 (L): H 8.085 8.085 7.384 0.701 RESID 110 (L): N 121.108 121.108 119.675 1.433 RESID 110 (L): HA 4.155 4.155 3.834 0.321 RESID 110 (L): CA 57.197 57.197 58.240 -1.044 RESID 110 (L): CB 41.472 41.472 41.389 0.083 RESID 110 (L): H 7.948 7.948 7.679 0.269 RESID 111 (R): N 119.390 119.390 118.929 0.461 RESID 111 (R): HA 3.902 3.902 3.949 -0.047 RESID 111 (R): CA 59.013 59.013 59.461 -0.448 RESID 111 (R): CB 29.965 29.965 29.585 0.380 RESID 111 (R): H 8.111 8.111 8.124 -0.013 RESID 112 (K): N 120.418 120.418 120.217 0.201 RESID 112 (K): HA 4.059 4.059 4.011 0.048 RESID 112 (K): CA 58.715 58.715 59.520 -0.805 RESID 112 (K): CB 32.443 32.443 32.255 0.188 RESID 112 (K): H 8.273 8.273 7.744 0.529 RESID 113 (A): N 122.758 122.758 122.984 -0.226 RESID 113 (A): HA 4.169 4.169 4.138 0.031 RESID 113 (A): CA 54.293 54.293 54.847 -0.554 RESID 113 (A): CB 18.053 18.053 18.561 -0.508 RESID 113 (A): H 7.978 7.978 7.782 0.196 RESID 114 (I): N 120.171 120.171 119.833 0.338 RESID 114 (I): HA 3.766 3.766 3.871 -0.105 RESID 114 (I): CA 63.420 63.420 63.797 -0.377 RESID 114 (I): CB 38.078 38.078 37.756 0.322 RESID 114 (I): H 8.229 8.229 8.174 0.055 RESID 115 (A): N 123.999 123.999 122.663 1.336 RESID 115 (A): HA 4.107 4.107 3.903 0.204 RESID 115 (A): CA 54.321 54.321 55.557 -1.236 RESID 115 (A): CB 18.054 18.054 17.989 0.065 RESID 115 (A): H 8.072 8.072 8.515 -0.443 RESID 116 (E): N 118.140 118.140 118.153 -0.013 RESID 116 (E): HA 4.120 4.120 3.944 0.176 RESID 116 (E): CA 57.776 57.776 59.243 -1.467 RESID 116 (E): CB 29.311 29.311 29.649 -0.338 RESID 116 (E): H 8.313 8.313 8.230 0.083 RESID 117 (S): N 115.640 115.640 115.405 0.235 RESID 117 (S): HA 4.291 4.291 4.186 0.105 RESID 117 (S): CA 59.647 59.647 61.324 -1.677 RESID 117 (S): CB 63.022 63.022 63.281 -0.259 RESID 117 (S): H 8.040 8.040 7.689 0.351 RESID 118 (L): N 122.593 122.593 119.795 2.798 RESID 118 (L): HA 4.224 4.224 4.112 0.112 RESID 118 (L): CA 55.875 55.875 56.816 -0.941 RESID 118 (L): CB 41.794 41.794 42.145 -0.351 RESID 118 (L): H 7.968 7.968 7.964 0.004 RESID 119 (N): N 117.828 117.828 114.493 3.335 RESID 119 (N): HA 4.634 4.634 4.707 -0.073 RESID 119 (N): CA 53.533 53.533 54.011 -0.478 RESID 119 (N): CB 38.545 38.545 38.774 -0.229 RESID 119 (N): H 8.183 8.183 7.708 0.475 RESID 120 (S): N 115.484 115.484 115.809 -0.325 RESID 120 (S): HA 4.332 4.332 4.489 -0.157 RESID 120 (S): CA 58.417 58.417 58.190 0.228 RESID 120 (S): CB 63.386 63.386 64.397 -1.011 RESID 120 (S): H 8.183 8.183 7.616 0.567 RESID 121 (C): N 123.139 123.139 123.966 -0.827 RESID 121 (C): CA 55.898 55.898 59.004 -3.106 RESID 121 (C): CB 30.564 30.564 28.999 1.565 RESID 121 (C): H 8.450 8.450 8.330 0.120 RESID 124 (S): N 116.031 116.031 118.593 -2.562 RESID 124 (S): HA 4.311 4.311 4.330 -0.019 RESID 124 (S): CA 58.360 58.360 58.600 -0.240 RESID 124 (S): CB 63.486 63.486 63.729 -0.243 RESID 124 (S): H 8.587 8.587 8.350 0.237 RESID 125 (D): N 122.514 122.514 125.653 -3.139 RESID 125 (D): HA 4.555 4.555 4.713 -0.158 RESID 125 (D): CA 54.016 54.016 53.725 0.291 RESID 125 (D): CB 40.864 40.864 41.946 -1.082 RESID 125 (D): H 8.424 8.424 8.653 -0.229 RESID 126 (A): N 124.858 124.858 124.365 0.493 RESID 126 (A): HA 4.223 4.223 4.128 0.095 RESID 126 (A): CA 52.755 52.755 54.230 -1.475 RESID 126 (A): CB 18.695 18.695 18.865 -0.170 RESID 126 (A): H 8.398 8.398 8.634 -0.236 RESID 127 (S): N 114.781 114.781 113.977 0.804 RESID 127 (S): HA 4.296 4.296 4.325 -0.029 RESID 127 (S): CA 58.476 58.476 58.221 0.256 RESID 127 (S): CB 63.408 63.408 62.883 0.526 RESID 127 (S): H 8.398 8.398 7.877 0.521 RESID 128 (A): N 125.639 125.639 121.255 4.384 RESID 128 (A): HA 4.286 4.286 3.917 0.369 RESID 128 (A): CA 52.412 52.412 53.227 -0.815 RESID 128 (A): CB 19.000 19.000 16.910 2.090 RESID 128 (A): H 8.261 8.261 7.656 0.605 RESID 129 (T): N 113.687 113.687 112.502 1.185 RESID 129 (T): HA 4.223 4.223 4.289 -0.066 RESID 129 (T): CA 61.793 61.793 60.971 0.822 RESID 129 (T): CB 69.378 69.378 70.038 -0.660 RESID 129 (T): H 8.196 8.196 8.114 0.082 RESID 130 (R): N 124.467 124.467 123.238 1.229 RESID 130 (R): HA 4.373 4.373 4.362 0.011 RESID 130 (R): CA 55.568 55.568 55.889 -0.321 RESID 130 (R): CB 30.647 30.647 29.990 0.657 RESID 130 (R): H 8.450 8.450 8.273 0.177 N HA C CA CB H RESID -1 (G): 5.808 ----- ----- 0.873 ----- 1.000 RESID 75 (K): 3.263 -0.019 ----- -0.285 -0.498 0.512 RESID 76 (I): 1.008 0.035 ----- 0.002 -0.093 0.776 RESID 77 (A): -3.188 -0.070 ----- 0.692 -0.450 0.299 RESID 78 (Q): -2.683 -0.071 ----- -0.207 -0.295 0.012 RESID 79 (M): 0.399 -0.293 ----- 1.253 1.089 0.152 RESID 83 (E): -1.395 -0.050 ----- -0.011 0.144 0.091 RESID 84 (Q): 0.025 -0.106 ----- -0.498 -0.274 0.237 RESID 85 (F): 0.914 0.213 ----- -1.156 -0.143 0.052 RESID 86 (A): -0.299 0.119 ----- -0.797 -0.072 0.331 RESID 87 (L): 0.852 0.253 ----- -0.672 0.070 -0.038 RESID 88 (A): -0.061 0.127 ----- -1.145 -0.203 0.088 RESID 89 (L): 0.374 0.080 ----- -1.299 0.065 0.444 RESID 90 (K): 1.810 0.185 ----- -1.501 0.302 0.183 RESID 91 (M): -0.497 0.112 ----- -1.030 ----- -0.294 RESID 92 (S): 0.780 0.195 ----- -2.240 0.949 -0.038 RESID 93 (E): 0.441 0.108 ----- -1.472 0.538 0.438 RESID 94 (Q): 1.529 0.040 ----- -1.256 0.184 0.221 RESID 95 (E): 4.984 -0.278 ----- 1.153 -0.033 0.318 RESID 96 (A): 4.070 0.266 ----- -0.679 1.630 0.372 RESID 97 (R): 0.844 0.069 ----- -1.313 -0.422 0.040 RESID 98 (E): 0.972 -0.119 ----- 0.331 1.392 0.008 RESID 99 (V): -1.417 -0.220 ----- 1.026 -0.442 0.646 RESID 100 (N): 0.521 -0.037 ----- -0.083 -0.748 0.247 RESID 101 (S): -0.359 0.306 ----- -2.646 0.151 -0.357 RESID 102 (Q): 4.600 -0.030 ----- -1.423 0.359 0.182 RESID 103 (E): 1.089 -0.001 ----- -1.106 0.771 -0.067 RESID 104 (E): 2.514 0.083 ----- -1.459 0.429 -0.009 RESID 105 (E): 2.947 0.087 ----- -1.093 ----- 0.587 RESID 106 (E): 0.732 -0.023 ----- -0.007 -0.221 0.791 RESID 107 (E): 0.117 0.043 ----- -0.256 -0.329 0.397 RESID 108 (E): 1.871 0.104 ----- -1.046 -0.617 0.272 RESID 109 (L): 0.338 -0.071 ----- -0.290 -0.005 0.701 RESID 110 (L): 1.433 0.321 ----- -1.044 0.083 0.269 RESID 111 (R): 0.461 -0.047 ----- -0.448 0.380 -0.013 RESID 112 (K): 0.201 0.048 ----- -0.805 0.188 0.529 RESID 113 (A): -0.226 0.031 ----- -0.554 -0.508 0.196 RESID 114 (I): 0.338 -0.105 ----- -0.377 0.322 0.055 RESID 115 (A): 1.336 0.204 ----- -1.236 0.065 -0.443 RESID 116 (E): -0.013 0.176 ----- -1.467 -0.338 0.083 RESID 117 (S): 0.235 0.105 ----- -1.677 -0.259 0.351 RESID 118 (L): 2.798 0.112 ----- -0.941 -0.351 0.004 RESID 119 (N): 3.335 -0.073 ----- -0.478 -0.229 0.475 RESID 120 (S): -0.325 -0.157 ----- 0.228 -1.011 0.567 RESID 121 (C): -0.827 ----- ----- -3.106 1.565 0.120 RESID 124 (S): -2.562 -0.019 ----- -0.240 -0.243 0.237 RESID 125 (D): -3.139 -0.158 ----- 0.291 -1.082 -0.229 RESID 126 (A): 0.493 0.095 ----- -1.475 -0.170 -0.236 RESID 127 (S): 0.804 -0.029 ----- 0.256 0.526 0.521 RESID 128 (A): 4.384 0.369 ----- -0.815 2.090 0.605 RESID 129 (T): 1.185 -0.066 ----- 0.822 -0.660 0.082 RESID 130 (R): 1.229 0.011 ----- -0.321 0.657 0.177 DATA CS_STAT_INFO N RMS: 2.091 ppm Count: 53 Average Difference: -0.884 +/- 1.913 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 53 Average Difference: -0.042 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 53 Average Difference: 0.630 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.657 ppm Count: 50 Average Difference: -0.075 +/- 0.660 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 53 Average Difference: -0.244 +/- 0.317 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 117.701 4.970 RESID -2 (L): HA 4.278 4.278 4.859 -0.581 RESID -2 (L): CA 55.285 55.285 54.241 1.044 RESID -2 (L): CB 41.838 41.838 43.263 -1.425 RESID -2 (L): H 8.698 8.698 8.295 0.403 RESID -1 (G): N 109.817 109.817 106.148 3.669 RESID -1 (G): CA 45.098 45.098 44.813 0.284 RESID -1 (G): H 8.535 8.535 8.401 0.134 RESID 75 (K): N 122.983 122.983 120.852 2.131 RESID 75 (K): HA 4.216 4.216 4.279 -0.063 RESID 75 (K): CA 56.371 56.371 57.075 -0.705 RESID 75 (K): CB 32.488 32.488 32.979 -0.491 RESID 75 (K): H 8.411 8.411 7.783 0.628 RESID 76 (I): N 122.749 122.749 122.801 -0.052 RESID 76 (I): HA 4.059 4.059 4.076 -0.017 RESID 76 (I): CA 61.181 61.181 59.796 1.385 RESID 76 (I): CB 38.371 38.371 36.792 1.579 RESID 76 (I): H 8.242 8.242 7.598 0.644 RESID 77 (A): N 127.358 127.358 131.752 -4.394 RESID 77 (A): HA 4.183 4.183 4.292 -0.109 RESID 77 (A): CA 52.609 52.609 52.271 0.338 RESID 77 (A): CB 18.812 18.812 19.505 -0.693 RESID 77 (A): H 8.463 8.463 8.257 0.206 RESID 78 (Q): N 119.077 119.077 121.494 -2.417 RESID 78 (Q): HA 4.214 4.214 4.372 -0.158 RESID 78 (Q): CA 55.596 55.596 55.164 0.432 RESID 78 (Q): CB 29.016 29.016 30.044 -1.028 RESID 78 (Q): H 8.359 8.359 8.353 0.006 RESID 79 (M): N 121.781 121.781 122.959 -1.178 RESID 79 (M): HA 4.450 4.450 4.674 -0.224 RESID 79 (M): CA 55.906 55.906 55.261 0.645 RESID 79 (M): CB 34.019 34.019 33.249 0.770 RESID 79 (M): H 8.360 8.360 8.429 -0.069 RESID 83 (E): N 120.249 120.249 121.748 -1.499 RESID 83 (E): HA 4.056 4.056 4.103 -0.047 RESID 83 (E): CA 58.801 58.801 59.239 -0.438 RESID 83 (E): CB 29.315 29.315 29.447 -0.132 RESID 83 (E): H 8.776 8.776 8.776 -0.000 RESID 84 (Q): N 119.958 119.958 119.710 0.248 RESID 84 (Q): HA 3.985 3.985 4.057 -0.072 RESID 84 (Q): CA 57.908 57.908 58.633 -0.724 RESID 84 (Q): CB 28.390 28.390 28.759 -0.369 RESID 84 (Q): H 8.037 8.037 7.627 0.410 RESID 85 (F): N 121.733 121.733 121.063 0.670 RESID 85 (F): HA 4.305 4.305 4.151 0.154 RESID 85 (F): CA 60.256 60.256 61.264 -1.008 RESID 85 (F): CB 38.716 38.716 39.027 -0.311 RESID 85 (F): H 8.652 8.652 8.165 0.487 RESID 86 (A): N 121.811 121.811 122.013 -0.202 RESID 86 (A): HA 4.052 4.052 3.908 0.144 RESID 86 (A): CA 54.315 54.315 55.072 -0.757 RESID 86 (A): CB 18.074 18.074 18.218 -0.144 RESID 86 (A): H 8.209 8.209 7.899 0.310 RESID 87 (L): N 119.780 119.780 119.348 0.432 RESID 87 (L): HA 4.137 4.137 4.014 0.123 RESID 87 (L): CA 56.826 56.826 57.417 -0.591 RESID 87 (L): CB 41.605 41.605 41.369 0.236 RESID 87 (L): H 7.877 7.877 7.917 -0.040 RESID 88 (A): N 122.593 122.593 122.742 -0.149 RESID 88 (A): HA 4.052 4.052 3.924 0.128 RESID 88 (A): CA 54.021 54.021 55.114 -1.093 RESID 88 (A): CB 17.768 17.768 18.011 -0.243 RESID 88 (A): H 8.020 8.020 8.234 -0.214 RESID 89 (L): N 120.028 120.028 118.400 1.628 RESID 89 (L): HA 4.052 4.052 3.824 0.228 RESID 89 (L): CA 56.502 56.502 57.350 -0.848 RESID 89 (L): CB 41.538 41.538 41.496 0.042 RESID 89 (L): H 8.021 8.021 7.515 0.506 RESID 90 (K): N 120.483 120.483 119.015 1.468 RESID 90 (K): HA 4.148 4.148 4.160 -0.012 RESID 90 (K): CA 57.557 57.557 59.207 -1.650 RESID 90 (K): CB 32.215 32.215 32.360 -0.145 RESID 90 (K): H 7.896 7.896 7.587 0.309 RESID 91 (M): N 119.156 119.156 119.700 -0.544 RESID 91 (M): HA 4.291 4.291 4.083 0.208 RESID 91 (M): CA 56.541 56.541 58.893 -2.352 RESID 91 (M): H 8.320 8.320 8.570 -0.250 RESID 92 (S): N 116.382 116.382 115.350 1.032 RESID 92 (S): HA 4.291 4.291 4.069 0.222 RESID 92 (S): CA 59.584 59.584 61.793 -2.209 RESID 92 (S): CB 63.074 63.074 62.212 0.862 RESID 92 (S): H 8.297 8.297 8.060 0.237 RESID 93 (E): N 122.202 122.202 122.310 -0.108 RESID 93 (E): HA 4.135 4.135 4.004 0.131 RESID 93 (E): CA 57.508 57.508 59.080 -1.572 RESID 93 (E): CB 29.613 29.613 29.354 0.259 RESID 93 (E): H 8.313 8.313 7.616 0.697 RESID 94 (Q): N 119.546 119.546 119.543 0.003 RESID 94 (Q): HA 4.135 4.135 4.076 0.059 RESID 94 (Q): CA 56.877 56.877 58.413 -1.536 RESID 94 (Q): CB 28.826 28.826 28.660 0.166 RESID 94 (Q): H 8.177 8.177 7.755 0.422 RESID 95 (E): N 121.030 121.030 116.011 5.019 RESID 95 (E): HA 4.066 4.066 4.253 -0.187 RESID 95 (E): CA 57.161 57.161 56.589 0.572 RESID 95 (E): CB 29.906 29.906 29.571 0.335 RESID 95 (E): H 8.281 8.281 7.712 0.569 RESID 96 (A): N 123.530 123.530 119.746 3.784 RESID 96 (A): HA 4.183 4.183 4.063 0.120 RESID 96 (A): CA 52.759 52.759 53.004 -0.245 RESID 96 (A): CB 18.405 18.405 16.747 1.658 RESID 96 (A): H 8.242 8.242 7.678 0.564 RESID 97 (R): N 119.624 119.624 119.067 0.557 RESID 97 (R): HA 4.209 4.209 4.058 0.151 RESID 97 (R): CA 56.469 56.469 58.641 -2.172 RESID 97 (R): CB 30.641 30.641 30.726 -0.085 RESID 97 (R): H 8.131 8.131 7.913 0.218 RESID 98 (E): N 121.837 121.837 119.172 2.665 RESID 98 (E): HA 4.177 4.177 4.317 -0.140 RESID 98 (E): CA 56.531 56.531 55.397 1.134 RESID 98 (E): CB 29.665 29.665 30.565 -0.900 RESID 98 (E): H 8.374 8.374 8.221 0.153 RESID 99 (V): N 121.265 121.265 124.193 -2.928 RESID 99 (V): HA 3.974 3.974 4.036 -0.062 RESID 99 (V): CA 62.503 62.503 62.240 0.263 RESID 99 (V): CB 32.457 32.457 32.446 0.011 RESID 99 (V): H 8.261 8.261 8.299 -0.038 RESID 100 (N): N 122.280 122.280 124.665 -2.385 RESID 100 (N): HA 4.718 4.718 4.780 -0.062 RESID 100 (N): CA 53.117 53.117 53.335 -0.218 RESID 100 (N): CB 38.768 38.768 39.422 -0.654 RESID 100 (N): H 8.639 8.639 8.585 0.054 RESID 101 (S): N 117.046 117.046 119.907 -2.861 RESID 101 (S): HA 4.349 4.349 4.104 0.245 RESID 101 (S): CA 58.970 58.970 62.205 -3.235 RESID 101 (S): CB 63.397 63.397 63.342 0.055 RESID 101 (S): H 8.542 8.542 8.900 -0.358 RESID 102 (Q): N 122.514 122.514 122.522 -0.008 RESID 102 (Q): HA 4.203 4.203 4.055 0.148 RESID 102 (Q): CA 57.170 57.170 59.284 -2.114 RESID 102 (Q): CB 28.389 28.389 28.187 0.202 RESID 102 (Q): H 8.594 8.594 8.356 0.238 RESID 103 (E): N 120.874 120.874 119.902 0.972 RESID 103 (E): HA 4.093 4.093 4.247 -0.154 RESID 103 (E): CA 57.993 57.993 59.075 -1.081 RESID 103 (E): CB 29.489 29.489 28.979 0.510 RESID 103 (E): H 8.496 8.496 7.752 0.744 RESID 104 (E): N 120.874 120.874 119.147 1.727 RESID 104 (E): HA 4.122 4.122 4.070 0.052 RESID 104 (E): CA 57.847 57.847 59.331 -1.484 RESID 104 (E): CB 29.643 29.643 29.327 0.316 RESID 104 (E): H 8.379 8.379 7.737 0.642 RESID 105 (E): N 121.421 121.421 119.943 1.478 RESID 105 (E): HA 4.121 4.121 4.035 0.086 RESID 105 (E): CA 58.082 58.082 59.139 -1.057 RESID 105 (E): H 8.437 8.437 7.997 0.440 RESID 106 (E): N 120.640 120.640 119.124 1.516 RESID 106 (E): HA 4.004 4.004 3.973 0.031 RESID 106 (E): CA 58.675 58.675 59.476 -0.801 RESID 106 (E): CB 29.321 29.321 29.499 -0.178 RESID 106 (E): H 8.463 8.463 7.983 0.480 RESID 107 (E): N 120.249 120.249 119.087 1.162 RESID 107 (E): HA 4.045 4.045 3.941 0.104 RESID 107 (E): CA 59.002 59.002 59.667 -0.665 RESID 107 (E): CB 29.036 29.036 29.449 -0.413 RESID 107 (E): H 8.385 8.385 7.780 0.605 RESID 108 (E): N 120.902 120.902 119.356 1.546 RESID 108 (E): HA 4.128 4.128 4.080 0.048 RESID 108 (E): CA 58.402 58.402 59.110 -0.708 RESID 108 (E): CB 28.820 28.820 29.337 -0.517 RESID 108 (E): H 8.125 8.125 7.741 0.384 RESID 109 (L): N 120.327 120.327 120.722 -0.395 RESID 109 (L): HA 3.994 3.994 4.044 -0.050 RESID 109 (L): CA 57.460 57.460 57.946 -0.486 RESID 109 (L): CB 41.485 41.485 41.612 -0.127 RESID 109 (L): H 8.085 8.085 7.686 0.399 RESID 110 (L): N 121.108 121.108 119.687 1.421 RESID 110 (L): HA 4.155 4.155 3.844 0.311 RESID 110 (L): CA 57.197 57.197 58.140 -0.943 RESID 110 (L): CB 41.472 41.472 41.386 0.086 RESID 110 (L): H 7.948 7.948 7.981 -0.033 RESID 111 (R): N 119.390 119.390 118.850 0.540 RESID 111 (R): HA 3.902 3.902 4.070 -0.168 RESID 111 (R): CA 59.013 59.013 58.881 0.132 RESID 111 (R): CB 29.965 29.965 29.543 0.422 RESID 111 (R): H 8.111 8.111 8.103 0.008 RESID 112 (K): N 120.418 120.418 120.124 0.294 RESID 112 (K): HA 4.059 4.059 4.053 0.006 RESID 112 (K): CA 58.715 58.715 59.196 -0.481 RESID 112 (K): CB 32.443 32.443 32.103 0.340 RESID 112 (K): H 8.273 8.273 7.836 0.437 RESID 113 (A): N 122.758 122.758 122.253 0.505 RESID 113 (A): HA 4.169 4.169 4.106 0.063 RESID 113 (A): CA 54.293 54.293 55.053 -0.760 RESID 113 (A): CB 18.053 18.053 18.132 -0.079 RESID 113 (A): H 7.978 7.978 7.986 -0.008 RESID 114 (I): N 120.171 120.171 119.086 1.085 RESID 114 (I): HA 3.766 3.766 3.598 0.168 RESID 114 (I): CA 63.420 63.420 65.144 -1.724 RESID 114 (I): CB 38.078 38.078 37.792 0.285 RESID 114 (I): H 8.229 8.229 7.675 0.554 RESID 115 (A): N 123.999 123.999 121.731 2.268 RESID 115 (A): HA 4.107 4.107 3.964 0.143 RESID 115 (A): CA 54.321 54.321 55.443 -1.122 RESID 115 (A): CB 18.054 18.054 17.940 0.114 RESID 115 (A): H 8.072 8.072 8.244 -0.172 RESID 116 (E): N 118.140 118.140 118.992 -0.852 RESID 116 (E): HA 4.120 4.120 4.054 0.066 RESID 116 (E): CA 57.776 57.776 58.744 -0.968 RESID 116 (E): CB 29.311 29.311 29.260 0.051 RESID 116 (E): H 8.313 8.313 8.271 0.042 RESID 117 (S): N 115.640 115.640 116.130 -0.490 RESID 117 (S): HA 4.291 4.291 4.254 0.037 RESID 117 (S): CA 59.647 59.647 61.469 -1.822 RESID 117 (S): CB 63.022 63.022 62.973 0.049 RESID 117 (S): H 8.040 8.040 7.916 0.124 RESID 118 (L): N 122.593 122.593 119.921 2.672 RESID 118 (L): HA 4.224 4.224 4.065 0.159 RESID 118 (L): CA 55.875 55.875 57.257 -1.381 RESID 118 (L): CB 41.794 41.794 42.096 -0.302 RESID 118 (L): H 7.968 7.968 7.869 0.099 RESID 119 (N): N 117.828 117.828 114.904 2.924 RESID 119 (N): HA 4.634 4.634 4.643 -0.009 RESID 119 (N): CA 53.533 53.533 54.186 -0.653 RESID 119 (N): CB 38.545 38.545 39.246 -0.701 RESID 119 (N): H 8.183 8.183 7.828 0.355 RESID 120 (S): N 115.484 115.484 115.192 0.292 RESID 120 (S): HA 4.332 4.332 4.419 -0.087 RESID 120 (S): CA 58.417 58.417 59.807 -1.390 RESID 120 (S): CB 63.386 63.386 64.075 -0.689 RESID 120 (S): H 8.183 8.183 7.444 0.739 RESID 121 (C): N 123.139 123.139 121.714 1.425 RESID 121 (C): CA 55.898 55.898 58.164 -2.266 RESID 121 (C): CB 30.564 30.564 30.213 0.351 RESID 121 (C): H 8.450 8.450 8.253 0.197 RESID 124 (S): N 116.031 116.031 116.793 -0.762 RESID 124 (S): HA 4.311 4.311 4.388 -0.077 RESID 124 (S): CA 58.360 58.360 58.462 -0.102 RESID 124 (S): CB 63.486 63.486 63.777 -0.291 RESID 124 (S): H 8.587 8.587 8.289 0.298 RESID 125 (D): N 122.514 122.514 121.422 1.092 RESID 125 (D): HA 4.555 4.555 4.595 -0.040 RESID 125 (D): CA 54.016 54.016 53.850 0.166 RESID 125 (D): CB 40.864 40.864 42.139 -1.274 RESID 125 (D): H 8.424 8.424 8.476 -0.052 RESID 126 (A): N 124.858 124.858 128.840 -3.982 RESID 126 (A): HA 4.223 4.223 4.148 0.075 RESID 126 (A): CA 52.755 52.755 54.287 -1.532 RESID 126 (A): CB 18.695 18.695 18.798 -0.103 RESID 126 (A): H 8.398 8.398 8.739 -0.341 RESID 127 (S): N 114.781 114.781 113.680 1.101 RESID 127 (S): HA 4.296 4.296 4.298 -0.002 RESID 127 (S): CA 58.476 58.476 58.600 -0.124 RESID 127 (S): CB 63.408 63.408 63.864 -0.455 RESID 127 (S): H 8.398 8.398 8.015 0.383 RESID 128 (A): N 125.639 125.639 122.747 2.892 RESID 128 (A): HA 4.286 4.286 4.154 0.132 RESID 128 (A): CA 52.412 52.412 53.179 -0.767 RESID 128 (A): CB 19.000 19.000 17.258 1.742 RESID 128 (A): H 8.261 8.261 7.237 1.024 RESID 129 (T): N 113.687 113.687 116.006 -2.319 RESID 129 (T): HA 4.223 4.223 4.194 0.029 RESID 129 (T): CA 61.793 61.793 62.894 -1.101 RESID 129 (T): CB 69.378 69.378 69.289 0.089 RESID 129 (T): H 8.196 8.196 8.473 -0.277 RESID 130 (R): N 124.467 124.467 126.342 -1.875 RESID 130 (R): HA 4.373 4.373 4.422 -0.049 RESID 130 (R): CA 55.568 55.568 55.991 -0.423 RESID 130 (R): CB 30.647 30.647 30.516 0.131 RESID 130 (R): H 8.450 8.450 8.607 -0.157 N HA C CA CB H RESID -1 (G): 3.669 ----- ----- 0.284 ----- 0.134 RESID 75 (K): 2.131 -0.063 ----- -0.705 -0.491 0.628 RESID 76 (I): -0.052 -0.017 ----- 1.385 1.579 0.644 RESID 77 (A): -4.394 -0.109 ----- 0.338 -0.693 0.206 RESID 78 (Q): -2.417 -0.158 ----- 0.432 -1.028 0.006 RESID 79 (M): -1.178 -0.224 ----- 0.645 0.770 -0.069 RESID 83 (E): -1.499 -0.047 ----- -0.438 -0.132 -0.000 RESID 84 (Q): 0.248 -0.072 ----- -0.724 -0.369 0.410 RESID 85 (F): 0.670 0.154 ----- -1.008 -0.311 0.487 RESID 86 (A): -0.202 0.144 ----- -0.757 -0.144 0.310 RESID 87 (L): 0.432 0.123 ----- -0.591 0.236 -0.040 RESID 88 (A): -0.149 0.128 ----- -1.093 -0.243 -0.214 RESID 89 (L): 1.628 0.228 ----- -0.848 0.042 0.506 RESID 90 (K): 1.468 -0.012 ----- -1.650 -0.145 0.309 RESID 91 (M): -0.544 0.208 ----- -2.352 ----- -0.250 RESID 92 (S): 1.032 0.222 ----- -2.209 0.862 0.237 RESID 93 (E): -0.108 0.131 ----- -1.572 0.259 0.697 RESID 94 (Q): 0.003 0.059 ----- -1.536 0.166 0.422 RESID 95 (E): 5.019 -0.187 ----- 0.572 0.335 0.569 RESID 96 (A): 3.784 0.120 ----- -0.245 1.658 0.564 RESID 97 (R): 0.557 0.151 ----- -2.172 -0.085 0.218 RESID 98 (E): 2.665 -0.140 ----- 1.134 -0.900 0.153 RESID 99 (V): -2.928 -0.062 ----- 0.263 0.011 -0.038 RESID 100 (N): -2.385 -0.062 ----- -0.218 -0.654 0.054 RESID 101 (S): -2.861 0.245 ----- -3.235 0.055 -0.358 RESID 102 (Q): -0.008 0.148 ----- -2.114 0.202 0.238 RESID 103 (E): 0.972 -0.154 ----- -1.081 0.510 0.744 RESID 104 (E): 1.727 0.052 ----- -1.484 0.316 0.642 RESID 105 (E): 1.478 0.086 ----- -1.057 ----- 0.440 RESID 106 (E): 1.516 0.031 ----- -0.801 -0.178 0.480 RESID 107 (E): 1.162 0.104 ----- -0.665 -0.413 0.605 RESID 108 (E): 1.546 0.048 ----- -0.708 -0.517 0.384 RESID 109 (L): -0.395 -0.050 ----- -0.486 -0.127 0.399 RESID 110 (L): 1.421 0.311 ----- -0.943 0.086 -0.033 RESID 111 (R): 0.540 -0.168 ----- 0.132 0.422 0.008 RESID 112 (K): 0.294 0.006 ----- -0.481 0.340 0.437 RESID 113 (A): 0.505 0.063 ----- -0.760 -0.079 -0.008 RESID 114 (I): 1.085 0.168 ----- -1.724 0.285 0.554 RESID 115 (A): 2.268 0.143 ----- -1.122 0.114 -0.172 RESID 116 (E): -0.852 0.066 ----- -0.968 0.051 0.042 RESID 117 (S): -0.490 0.037 ----- -1.822 0.049 0.124 RESID 118 (L): 2.672 0.159 ----- -1.381 -0.302 0.099 RESID 119 (N): 2.924 -0.009 ----- -0.653 -0.701 0.355 RESID 120 (S): 0.292 -0.087 ----- -1.390 -0.689 0.739 RESID 121 (C): 1.425 ----- ----- -2.266 0.351 0.197 RESID 124 (S): -0.762 -0.077 ----- -0.102 -0.291 0.298 RESID 125 (D): 1.092 -0.040 ----- 0.166 -1.274 -0.052 RESID 126 (A): -3.982 0.075 ----- -1.532 -0.103 -0.341 RESID 127 (S): 1.101 -0.002 ----- -0.124 -0.455 0.383 RESID 128 (A): 2.892 0.132 ----- -0.767 1.742 1.024 RESID 129 (T): -2.319 0.029 ----- -1.101 0.089 -0.277 RESID 130 (R): -1.875 -0.049 ----- -0.423 0.131 -0.157 DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 53 Average Difference: -0.487 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 53 Average Difference: -0.020 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 53 Average Difference: 0.772 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.628 ppm Count: 50 Average Difference: 0.022 +/- 0.634 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 53 Average Difference: -0.248 +/- 0.316 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 122.955 -0.284 RESID -2 (L): HA 4.278 4.278 4.695 -0.417 RESID -2 (L): CA 55.285 55.285 55.211 0.074 RESID -2 (L): CB 41.838 41.838 43.329 -1.491 RESID -2 (L): H 8.698 8.698 8.308 0.390 RESID -1 (G): N 109.817 109.817 111.390 -1.573 RESID -1 (G): CA 45.098 45.098 45.169 -0.071 RESID -1 (G): H 8.535 8.535 8.342 0.193 RESID 75 (K): N 122.983 122.983 119.820 3.163 RESID 75 (K): HA 4.216 4.216 4.282 -0.066 RESID 75 (K): CA 56.371 56.371 56.641 -0.270 RESID 75 (K): CB 32.488 32.488 32.997 -0.509 RESID 75 (K): H 8.411 8.411 7.905 0.506 RESID 76 (I): N 122.749 122.749 121.562 1.187 RESID 76 (I): HA 4.059 4.059 4.040 0.019 RESID 76 (I): CA 61.181 61.181 59.920 1.261 RESID 76 (I): CB 38.371 38.371 38.269 0.102 RESID 76 (I): H 8.242 8.242 7.364 0.878 RESID 77 (A): N 127.358 127.358 131.176 -3.818 RESID 77 (A): HA 4.183 4.183 4.469 -0.286 RESID 77 (A): CA 52.609 52.609 51.727 0.882 RESID 77 (A): CB 18.812 18.812 19.769 -0.957 RESID 77 (A): H 8.463 8.463 8.273 0.190 RESID 78 (Q): N 119.077 119.077 119.580 -0.503 RESID 78 (Q): HA 4.214 4.214 4.256 -0.042 RESID 78 (Q): CA 55.596 55.596 55.619 -0.023 RESID 78 (Q): CB 29.016 29.016 29.310 -0.294 RESID 78 (Q): H 8.359 8.359 8.316 0.043 RESID 79 (M): N 121.781 121.781 123.068 -1.287 RESID 79 (M): HA 4.450 4.450 4.430 0.020 RESID 79 (M): CA 55.906 55.906 55.856 0.050 RESID 79 (M): CB 34.019 34.019 32.876 1.143 RESID 79 (M): H 8.360 8.360 8.463 -0.103 RESID 83 (E): N 120.249 120.249 122.404 -2.155 RESID 83 (E): HA 4.056 4.056 4.132 -0.076 RESID 83 (E): CA 58.801 58.801 58.927 -0.126 RESID 83 (E): CB 29.315 29.315 29.645 -0.330 RESID 83 (E): H 8.776 8.776 8.629 0.147 RESID 84 (Q): N 119.958 119.958 118.645 1.313 RESID 84 (Q): HA 3.985 3.985 4.072 -0.087 RESID 84 (Q): CA 57.908 57.908 58.571 -0.663 RESID 84 (Q): CB 28.390 28.390 28.558 -0.168 RESID 84 (Q): H 8.037 8.037 7.655 0.382 RESID 85 (F): N 121.733 121.733 121.408 0.325 RESID 85 (F): HA 4.305 4.305 4.142 0.163 RESID 85 (F): CA 60.256 60.256 61.224 -0.968 RESID 85 (F): CB 38.716 38.716 38.985 -0.269 RESID 85 (F): H 8.652 8.652 8.678 -0.026 RESID 86 (A): N 121.811 121.811 122.233 -0.422 RESID 86 (A): HA 4.052 4.052 3.947 0.105 RESID 86 (A): CA 54.315 54.315 55.072 -0.757 RESID 86 (A): CB 18.074 18.074 18.105 -0.031 RESID 86 (A): H 8.209 8.209 8.564 -0.355 RESID 87 (L): N 119.780 119.780 119.629 0.151 RESID 87 (L): HA 4.137 4.137 3.908 0.229 RESID 87 (L): CA 56.826 56.826 57.433 -0.607 RESID 87 (L): CB 41.605 41.605 41.945 -0.340 RESID 87 (L): H 7.877 7.877 8.194 -0.317 RESID 88 (A): N 122.593 122.593 122.596 -0.003 RESID 88 (A): HA 4.052 4.052 3.924 0.128 RESID 88 (A): CA 54.021 54.021 55.230 -1.209 RESID 88 (A): CB 17.768 17.768 17.972 -0.204 RESID 88 (A): H 8.020 8.020 7.972 0.048 RESID 89 (L): N 120.028 120.028 118.589 1.439 RESID 89 (L): HA 4.052 4.052 3.999 0.053 RESID 89 (L): CA 56.502 56.502 57.458 -0.956 RESID 89 (L): CB 41.538 41.538 40.675 0.862 RESID 89 (L): H 8.021 8.021 7.546 0.475 RESID 90 (K): N 120.483 120.483 119.419 1.064 RESID 90 (K): HA 4.148 4.148 4.226 -0.078 RESID 90 (K): CA 57.557 57.557 58.944 -1.387 RESID 90 (K): CB 32.215 32.215 32.099 0.116 RESID 90 (K): H 7.896 7.896 7.920 -0.024 RESID 91 (M): N 119.156 119.156 119.124 0.032 RESID 91 (M): HA 4.291 4.291 4.186 0.105 RESID 91 (M): CA 56.541 56.541 57.592 -1.051 RESID 91 (M): H 8.320 8.320 8.501 -0.181 RESID 92 (S): N 116.382 116.382 116.150 0.232 RESID 92 (S): HA 4.291 4.291 4.109 0.182 RESID 92 (S): CA 59.584 59.584 61.794 -2.210 RESID 92 (S): CB 63.074 63.074 62.194 0.880 RESID 92 (S): H 8.297 8.297 8.081 0.216 RESID 93 (E): N 122.202 122.202 121.571 0.631 RESID 93 (E): HA 4.135 4.135 4.003 0.132 RESID 93 (E): CA 57.508 57.508 59.049 -1.541 RESID 93 (E): CB 29.613 29.613 29.434 0.179 RESID 93 (E): H 8.313 8.313 7.900 0.413 RESID 94 (Q): N 119.546 119.546 117.693 1.853 RESID 94 (Q): HA 4.135 4.135 4.101 0.034 RESID 94 (Q): CA 56.877 56.877 58.012 -1.135 RESID 94 (Q): CB 28.826 28.826 28.558 0.268 RESID 94 (Q): H 8.177 8.177 7.667 0.510 RESID 95 (E): N 121.030 121.030 116.876 4.154 RESID 95 (E): HA 4.066 4.066 4.286 -0.220 RESID 95 (E): CA 57.161 57.161 56.412 0.749 RESID 95 (E): CB 29.906 29.906 30.119 -0.213 RESID 95 (E): H 8.281 8.281 7.746 0.535 RESID 96 (A): N 123.530 123.530 118.891 4.639 RESID 96 (A): HA 4.183 4.183 3.994 0.189 RESID 96 (A): CA 52.759 52.759 53.503 -0.744 RESID 96 (A): CB 18.405 18.405 17.278 1.127 RESID 96 (A): H 8.242 8.242 7.784 0.458 RESID 97 (R): N 119.624 119.624 116.610 3.014 RESID 97 (R): HA 4.209 4.209 4.523 -0.314 RESID 97 (R): CA 56.469 56.469 55.262 1.207 RESID 97 (R): CB 30.641 30.641 31.133 -0.492 RESID 97 (R): H 8.131 8.131 7.805 0.326 RESID 98 (E): N 121.837 121.837 119.083 2.754 RESID 98 (E): HA 4.177 4.177 4.141 0.036 RESID 98 (E): CA 56.531 56.531 56.812 -0.281 RESID 98 (E): CB 29.665 29.665 30.538 -0.873 RESID 98 (E): H 8.374 8.374 8.348 0.026 RESID 99 (V): N 121.265 121.265 121.612 -0.347 RESID 99 (V): HA 3.974 3.974 4.031 -0.057 RESID 99 (V): CA 62.503 62.503 62.667 -0.164 RESID 99 (V): CB 32.457 32.457 32.355 0.102 RESID 99 (V): H 8.261 8.261 8.314 -0.053 RESID 100 (N): N 122.280 122.280 123.895 -1.615 RESID 100 (N): HA 4.718 4.718 4.686 0.032 RESID 100 (N): CA 53.117 53.117 52.942 0.175 RESID 100 (N): CB 38.768 38.768 39.349 -0.581 RESID 100 (N): H 8.639 8.639 8.479 0.160 RESID 101 (S): N 117.046 117.046 119.155 -2.109 RESID 101 (S): HA 4.349 4.349 4.099 0.250 RESID 101 (S): CA 58.970 58.970 61.033 -2.063 RESID 101 (S): CB 63.397 63.397 62.983 0.414 RESID 101 (S): H 8.542 8.542 8.898 -0.356 RESID 102 (Q): N 122.514 122.514 120.204 2.310 RESID 102 (Q): HA 4.203 4.203 4.251 -0.048 RESID 102 (Q): CA 57.170 57.170 59.385 -2.215 RESID 102 (Q): CB 28.389 28.389 28.675 -0.286 RESID 102 (Q): H 8.594 8.594 8.498 0.096 RESID 103 (E): N 120.874 120.874 119.000 1.874 RESID 103 (E): HA 4.093 4.093 4.084 0.009 RESID 103 (E): CA 57.993 57.993 59.540 -1.547 RESID 103 (E): CB 29.489 29.489 29.344 0.145 RESID 103 (E): H 8.496 8.496 8.248 0.248 RESID 104 (E): N 120.874 120.874 119.588 1.286 RESID 104 (E): HA 4.122 4.122 4.067 0.055 RESID 104 (E): CA 57.847 57.847 59.434 -1.587 RESID 104 (E): CB 29.643 29.643 29.468 0.175 RESID 104 (E): H 8.379 8.379 7.738 0.641 RESID 105 (E): N 121.421 121.421 120.805 0.616 RESID 105 (E): HA 4.121 4.121 4.020 0.101 RESID 105 (E): CA 58.082 58.082 59.233 -1.151 RESID 105 (E): H 8.437 8.437 7.792 0.645 RESID 106 (E): N 120.640 120.640 119.776 0.864 RESID 106 (E): HA 4.004 4.004 3.997 0.007 RESID 106 (E): CA 58.675 58.675 59.495 -0.820 RESID 106 (E): CB 29.321 29.321 29.640 -0.319 RESID 106 (E): H 8.463 8.463 8.169 0.294 RESID 107 (E): N 120.249 120.249 119.816 0.433 RESID 107 (E): HA 4.045 4.045 3.994 0.051 RESID 107 (E): CA 59.002 59.002 59.657 -0.655 RESID 107 (E): CB 29.036 29.036 29.576 -0.541 RESID 107 (E): H 8.385 8.385 7.945 0.440 RESID 108 (E): N 120.902 120.902 119.616 1.286 RESID 108 (E): HA 4.128 4.128 4.054 0.074 RESID 108 (E): CA 58.402 58.402 59.216 -0.814 RESID 108 (E): CB 28.820 28.820 29.629 -0.809 RESID 108 (E): H 8.125 8.125 7.836 0.289 RESID 109 (L): N 120.327 120.327 119.988 0.339 RESID 109 (L): HA 3.994 3.994 4.022 -0.028 RESID 109 (L): CA 57.460 57.460 57.622 -0.162 RESID 109 (L): CB 41.485 41.485 41.770 -0.285 RESID 109 (L): H 8.085 8.085 8.089 -0.004 RESID 110 (L): N 121.108 121.108 120.510 0.598 RESID 110 (L): HA 4.155 4.155 3.972 0.183 RESID 110 (L): CA 57.197 57.197 58.187 -0.990 RESID 110 (L): CB 41.472 41.472 41.456 0.016 RESID 110 (L): H 7.948 7.948 8.433 -0.485 RESID 111 (R): N 119.390 119.390 119.024 0.366 RESID 111 (R): HA 3.902 3.902 3.915 -0.013 RESID 111 (R): CA 59.013 59.013 59.517 -0.504 RESID 111 (R): CB 29.965 29.965 29.888 0.077 RESID 111 (R): H 8.111 8.111 8.077 0.034 RESID 112 (K): N 120.418 120.418 118.783 1.635 RESID 112 (K): HA 4.059 4.059 4.010 0.049 RESID 112 (K): CA 58.715 58.715 59.534 -0.819 RESID 112 (K): CB 32.443 32.443 32.176 0.267 RESID 112 (K): H 8.273 8.273 7.769 0.504 RESID 113 (A): N 122.758 122.758 122.504 0.254 RESID 113 (A): HA 4.169 4.169 4.099 0.070 RESID 113 (A): CA 54.293 54.293 54.994 -0.701 RESID 113 (A): CB 18.053 18.053 18.176 -0.123 RESID 113 (A): H 7.978 7.978 7.904 0.074 RESID 114 (I): N 120.171 120.171 118.974 1.197 RESID 114 (I): HA 3.766 3.766 3.589 0.177 RESID 114 (I): CA 63.420 63.420 65.174 -1.754 RESID 114 (I): CB 38.078 38.078 37.767 0.311 RESID 114 (I): H 8.229 8.229 7.970 0.259 RESID 115 (A): N 123.999 123.999 121.819 2.180 RESID 115 (A): HA 4.107 4.107 3.964 0.143 RESID 115 (A): CA 54.321 54.321 55.485 -1.164 RESID 115 (A): CB 18.054 18.054 17.967 0.087 RESID 115 (A): H 8.072 8.072 7.921 0.151 RESID 116 (E): N 118.140 118.140 117.986 0.154 RESID 116 (E): HA 4.120 4.120 4.019 0.101 RESID 116 (E): CA 57.776 57.776 58.876 -1.100 RESID 116 (E): CB 29.311 29.311 29.156 0.155 RESID 116 (E): H 8.313 8.313 7.903 0.410 RESID 117 (S): N 115.640 115.640 115.724 -0.084 RESID 117 (S): HA 4.291 4.291 4.191 0.100 RESID 117 (S): CA 59.647 59.647 60.825 -1.178 RESID 117 (S): CB 63.022 63.022 62.911 0.111 RESID 117 (S): H 8.040 8.040 7.928 0.112 RESID 118 (L): N 122.593 122.593 118.907 3.686 RESID 118 (L): HA 4.224 4.224 4.126 0.098 RESID 118 (L): CA 55.875 55.875 57.284 -1.409 RESID 118 (L): CB 41.794 41.794 42.035 -0.241 RESID 118 (L): H 7.968 7.968 7.644 0.324 RESID 119 (N): N 117.828 117.828 114.886 2.942 RESID 119 (N): HA 4.634 4.634 4.657 -0.023 RESID 119 (N): CA 53.533 53.533 54.355 -0.822 RESID 119 (N): CB 38.545 38.545 38.901 -0.356 RESID 119 (N): H 8.183 8.183 7.709 0.474 RESID 120 (S): N 115.484 115.484 116.009 -0.525 RESID 120 (S): HA 4.332 4.332 4.533 -0.201 RESID 120 (S): CA 58.417 58.417 58.705 -0.287 RESID 120 (S): CB 63.386 63.386 64.448 -1.062 RESID 120 (S): H 8.183 8.183 7.738 0.445 RESID 121 (C): N 123.139 123.139 122.865 0.274 RESID 121 (C): CA 55.898 55.898 58.468 -2.570 RESID 121 (C): CB 30.564 30.564 28.776 1.788 RESID 121 (C): H 8.450 8.450 8.253 0.197 RESID 124 (S): N 116.031 116.031 118.198 -2.167 RESID 124 (S): HA 4.311 4.311 4.354 -0.043 RESID 124 (S): CA 58.360 58.360 58.170 0.190 RESID 124 (S): CB 63.486 63.486 64.094 -0.608 RESID 124 (S): H 8.587 8.587 8.288 0.299 RESID 125 (D): N 122.514 122.514 121.540 0.974 RESID 125 (D): HA 4.555 4.555 4.715 -0.160 RESID 125 (D): CA 54.016 54.016 53.906 0.110 RESID 125 (D): CB 40.864 40.864 41.149 -0.285 RESID 125 (D): H 8.424 8.424 8.521 -0.097 RESID 126 (A): N 124.858 124.858 127.316 -2.458 RESID 126 (A): HA 4.223 4.223 4.141 0.082 RESID 126 (A): CA 52.755 52.755 54.060 -1.305 RESID 126 (A): CB 18.695 18.695 19.072 -0.377 RESID 126 (A): H 8.398 8.398 8.678 -0.280 RESID 127 (S): N 114.781 114.781 113.471 1.310 RESID 127 (S): HA 4.296 4.296 4.466 -0.170 RESID 127 (S): CA 58.476 58.476 58.554 -0.078 RESID 127 (S): CB 63.408 63.408 63.754 -0.346 RESID 127 (S): H 8.398 8.398 8.278 0.120 RESID 128 (A): N 125.639 125.639 121.361 4.278 RESID 128 (A): HA 4.286 4.286 4.047 0.239 RESID 128 (A): CA 52.412 52.412 53.369 -0.957 RESID 128 (A): CB 19.000 19.000 17.365 1.635 RESID 128 (A): H 8.261 8.261 7.392 0.869 RESID 129 (T): N 113.687 113.687 111.202 2.485 RESID 129 (T): HA 4.223 4.223 4.290 -0.067 RESID 129 (T): CA 61.793 61.793 61.424 0.369 RESID 129 (T): CB 69.378 69.378 69.616 -0.238 RESID 129 (T): H 8.196 8.196 7.735 0.461 RESID 130 (R): N 124.467 124.467 121.796 2.671 RESID 130 (R): HA 4.373 4.373 4.704 -0.331 RESID 130 (R): CA 55.568 55.568 55.651 -0.083 RESID 130 (R): CB 30.647 30.647 31.109 -0.462 RESID 130 (R): H 8.450 8.450 8.431 0.019 N HA C CA CB H RESID -1 (G): -1.573 ----- ----- -0.071 ----- 0.193 RESID 75 (K): 3.163 -0.066 ----- -0.270 -0.509 0.506 RESID 76 (I): 1.187 0.019 ----- 1.261 0.102 0.878 RESID 77 (A): -3.818 -0.286 ----- 0.882 -0.957 0.190 RESID 78 (Q): -0.503 -0.042 ----- -0.023 -0.294 0.043 RESID 79 (M): -1.287 0.020 ----- 0.050 1.143 -0.103 RESID 83 (E): -2.155 -0.076 ----- -0.126 -0.330 0.147 RESID 84 (Q): 1.313 -0.087 ----- -0.663 -0.168 0.382 RESID 85 (F): 0.325 0.163 ----- -0.968 -0.269 -0.026 RESID 86 (A): -0.422 0.105 ----- -0.757 -0.031 -0.355 RESID 87 (L): 0.151 0.229 ----- -0.607 -0.340 -0.317 RESID 88 (A): -0.003 0.128 ----- -1.209 -0.204 0.048 RESID 89 (L): 1.439 0.053 ----- -0.956 0.862 0.475 RESID 90 (K): 1.064 -0.078 ----- -1.387 0.116 -0.024 RESID 91 (M): 0.032 0.105 ----- -1.051 ----- -0.181 RESID 92 (S): 0.232 0.182 ----- -2.210 0.880 0.216 RESID 93 (E): 0.631 0.132 ----- -1.541 0.179 0.413 RESID 94 (Q): 1.853 0.034 ----- -1.135 0.268 0.510 RESID 95 (E): 4.154 -0.220 ----- 0.749 -0.213 0.535 RESID 96 (A): 4.639 0.189 ----- -0.744 1.127 0.458 RESID 97 (R): 3.014 -0.314 ----- 1.207 -0.492 0.326 RESID 98 (E): 2.754 0.036 ----- -0.281 -0.873 0.026 RESID 99 (V): -0.347 -0.057 ----- -0.164 0.102 -0.053 RESID 100 (N): -1.615 0.032 ----- 0.175 -0.581 0.160 RESID 101 (S): -2.109 0.250 ----- -2.063 0.414 -0.356 RESID 102 (Q): 2.310 -0.048 ----- -2.215 -0.286 0.096 RESID 103 (E): 1.874 0.009 ----- -1.547 0.145 0.248 RESID 104 (E): 1.286 0.055 ----- -1.587 0.175 0.641 RESID 105 (E): 0.616 0.101 ----- -1.151 ----- 0.645 RESID 106 (E): 0.864 0.007 ----- -0.820 -0.319 0.294 RESID 107 (E): 0.433 0.051 ----- -0.655 -0.541 0.440 RESID 108 (E): 1.286 0.074 ----- -0.814 -0.809 0.289 RESID 109 (L): 0.339 -0.028 ----- -0.162 -0.285 -0.004 RESID 110 (L): 0.598 0.183 ----- -0.990 0.016 -0.485 RESID 111 (R): 0.366 -0.013 ----- -0.504 0.077 0.034 RESID 112 (K): 1.635 0.049 ----- -0.819 0.267 0.504 RESID 113 (A): 0.254 0.070 ----- -0.701 -0.123 0.074 RESID 114 (I): 1.197 0.177 ----- -1.754 0.311 0.259 RESID 115 (A): 2.180 0.143 ----- -1.164 0.087 0.151 RESID 116 (E): 0.154 0.101 ----- -1.100 0.155 0.410 RESID 117 (S): -0.084 0.100 ----- -1.178 0.111 0.112 RESID 118 (L): 3.686 0.098 ----- -1.409 -0.241 0.324 RESID 119 (N): 2.942 -0.023 ----- -0.822 -0.356 0.474 RESID 120 (S): -0.525 -0.201 ----- -0.287 -1.062 0.445 RESID 121 (C): 0.274 ----- ----- -2.570 1.788 0.197 RESID 124 (S): -2.167 -0.043 ----- 0.190 -0.608 0.299 RESID 125 (D): 0.974 -0.160 ----- 0.110 -0.285 -0.097 RESID 126 (A): -2.458 0.082 ----- -1.305 -0.377 -0.280 RESID 127 (S): 1.310 -0.170 ----- -0.078 -0.346 0.120 RESID 128 (A): 4.278 0.239 ----- -0.957 1.635 0.869 RESID 129 (T): 2.485 -0.067 ----- 0.369 -0.238 0.461 RESID 130 (R): 2.671 -0.331 ----- -0.083 -0.462 0.019 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 53 Average Difference: -0.766 +/- 1.789 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 53 Average Difference: -0.005 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 53 Average Difference: 0.676 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.621 ppm Count: 50 Average Difference: 0.063 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 53 Average Difference: -0.208 +/- 0.298 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 113.077 9.594 RESID -2 (L): HA 4.278 4.278 4.947 -0.669 RESID -2 (L): CA 55.285 55.285 54.121 1.164 RESID -2 (L): CB 41.838 41.838 44.582 -2.744 RESID -2 (L): H 8.698 8.698 7.326 1.372 RESID -1 (G): N 109.817 109.817 107.893 1.924 RESID -1 (G): CA 45.098 45.098 45.431 -0.333 RESID -1 (G): H 8.535 8.535 8.409 0.126 RESID 75 (K): N 122.983 122.983 119.719 3.264 RESID 75 (K): HA 4.216 4.216 4.244 -0.028 RESID 75 (K): CA 56.371 56.371 56.624 -0.253 RESID 75 (K): CB 32.488 32.488 33.158 -0.670 RESID 75 (K): H 8.411 8.411 7.874 0.537 RESID 76 (I): N 122.749 122.749 121.591 1.158 RESID 76 (I): HA 4.059 4.059 4.032 0.027 RESID 76 (I): CA 61.181 61.181 61.091 0.090 RESID 76 (I): CB 38.371 38.371 38.438 -0.067 RESID 76 (I): H 8.242 8.242 7.441 0.801 RESID 77 (A): N 127.358 127.358 131.577 -4.219 RESID 77 (A): HA 4.183 4.183 4.510 -0.327 RESID 77 (A): CA 52.609 52.609 51.613 0.996 RESID 77 (A): CB 18.812 18.812 18.958 -0.146 RESID 77 (A): H 8.463 8.463 8.502 -0.039 RESID 78 (Q): N 119.077 119.077 121.834 -2.757 RESID 78 (Q): HA 4.214 4.214 4.419 -0.205 RESID 78 (Q): CA 55.596 55.596 55.034 0.562 RESID 78 (Q): CB 29.016 29.016 30.069 -1.053 RESID 78 (Q): H 8.359 8.359 8.576 -0.217 RESID 79 (M): N 121.781 121.781 121.663 0.118 RESID 79 (M): HA 4.450 4.450 4.664 -0.214 RESID 79 (M): CA 55.906 55.906 55.758 0.148 RESID 79 (M): CB 34.019 34.019 32.962 1.057 RESID 79 (M): H 8.360 8.360 8.363 -0.003 RESID 83 (E): N 120.249 120.249 121.802 -1.553 RESID 83 (E): HA 4.056 4.056 4.120 -0.064 RESID 83 (E): CA 58.801 58.801 58.904 -0.103 RESID 83 (E): CB 29.315 29.315 29.696 -0.381 RESID 83 (E): H 8.776 8.776 8.620 0.156 RESID 84 (Q): N 119.958 119.958 119.507 0.451 RESID 84 (Q): HA 3.985 3.985 4.061 -0.076 RESID 84 (Q): CA 57.908 57.908 58.833 -0.925 RESID 84 (Q): CB 28.390 28.390 28.718 -0.328 RESID 84 (Q): H 8.037 8.037 7.688 0.349 RESID 85 (F): N 121.733 121.733 120.456 1.277 RESID 85 (F): HA 4.305 4.305 4.165 0.140 RESID 85 (F): CA 60.256 60.256 61.025 -0.769 RESID 85 (F): CB 38.716 38.716 39.013 -0.297 RESID 85 (F): H 8.652 8.652 8.393 0.259 RESID 86 (A): N 121.811 121.811 122.406 -0.595 RESID 86 (A): HA 4.052 4.052 3.907 0.145 RESID 86 (A): CA 54.315 54.315 55.092 -0.777 RESID 86 (A): CB 18.074 18.074 18.186 -0.112 RESID 86 (A): H 8.209 8.209 8.411 -0.202 RESID 87 (L): N 119.780 119.780 119.289 0.491 RESID 87 (L): HA 4.137 4.137 3.961 0.176 RESID 87 (L): CA 56.826 56.826 57.382 -0.556 RESID 87 (L): CB 41.605 41.605 40.590 1.015 RESID 87 (L): H 7.877 7.877 8.224 -0.347 RESID 88 (A): N 122.593 122.593 122.161 0.432 RESID 88 (A): HA 4.052 4.052 3.919 0.133 RESID 88 (A): CA 54.021 54.021 55.019 -0.998 RESID 88 (A): CB 17.768 17.768 18.160 -0.392 RESID 88 (A): H 8.020 8.020 7.586 0.434 RESID 89 (L): N 120.028 120.028 118.938 1.090 RESID 89 (L): HA 4.052 4.052 3.860 0.192 RESID 89 (L): CA 56.502 56.502 57.093 -0.591 RESID 89 (L): CB 41.538 41.538 41.461 0.077 RESID 89 (L): H 8.021 8.021 7.476 0.545 RESID 90 (K): N 120.483 120.483 120.107 0.376 RESID 90 (K): HA 4.148 4.148 3.934 0.214 RESID 90 (K): CA 57.557 57.557 59.497 -1.940 RESID 90 (K): CB 32.215 32.215 32.392 -0.177 RESID 90 (K): H 7.896 7.896 8.073 -0.177 RESID 91 (M): N 119.156 119.156 119.432 -0.276 RESID 91 (M): HA 4.291 4.291 4.097 0.194 RESID 91 (M): CA 56.541 56.541 59.301 -2.760 RESID 91 (M): H 8.320 8.320 8.414 -0.094 RESID 92 (S): N 116.382 116.382 115.853 0.529 RESID 92 (S): HA 4.291 4.291 4.222 0.069 RESID 92 (S): CA 59.584 59.584 61.660 -2.076 RESID 92 (S): CB 63.074 63.074 62.739 0.335 RESID 92 (S): H 8.297 8.297 7.948 0.349 RESID 93 (E): N 122.202 122.202 121.857 0.345 RESID 93 (E): HA 4.135 4.135 4.052 0.083 RESID 93 (E): CA 57.508 57.508 58.904 -1.395 RESID 93 (E): CB 29.613 29.613 29.402 0.211 RESID 93 (E): H 8.313 8.313 7.819 0.494 RESID 94 (Q): N 119.546 119.546 117.780 1.766 RESID 94 (Q): HA 4.135 4.135 4.138 -0.003 RESID 94 (Q): CA 56.877 56.877 58.029 -1.152 RESID 94 (Q): CB 28.826 28.826 28.728 0.098 RESID 94 (Q): H 8.177 8.177 7.826 0.351 RESID 95 (E): N 121.030 121.030 116.384 4.646 RESID 95 (E): HA 4.066 4.066 4.342 -0.276 RESID 95 (E): CA 57.161 57.161 55.914 1.247 RESID 95 (E): CB 29.906 29.906 30.103 -0.197 RESID 95 (E): H 8.281 8.281 8.113 0.168 RESID 96 (A): N 123.530 123.530 119.937 3.593 RESID 96 (A): HA 4.183 4.183 3.828 0.355 RESID 96 (A): CA 52.759 52.759 53.370 -0.611 RESID 96 (A): CB 18.405 18.405 17.584 0.821 RESID 96 (A): H 8.242 8.242 7.933 0.309 RESID 97 (R): N 119.624 119.624 120.660 -1.036 RESID 97 (R): HA 4.209 4.209 4.296 -0.087 RESID 97 (R): CA 56.469 56.469 55.348 1.121 RESID 97 (R): CB 30.641 30.641 31.033 -0.392 RESID 97 (R): H 8.131 8.131 7.696 0.435 RESID 98 (E): N 121.837 121.837 126.387 -4.550 RESID 98 (E): HA 4.177 4.177 4.371 -0.194 RESID 98 (E): CA 56.531 56.531 55.390 1.141 RESID 98 (E): CB 29.665 29.665 30.072 -0.407 RESID 98 (E): H 8.374 8.374 8.559 -0.185 RESID 99 (V): N 121.265 121.265 125.553 -4.288 RESID 99 (V): HA 3.974 3.974 4.072 -0.098 RESID 99 (V): CA 62.503 62.503 61.702 0.801 RESID 99 (V): CB 32.457 32.457 32.950 -0.493 RESID 99 (V): H 8.261 8.261 8.226 0.035 RESID 100 (N): N 122.280 122.280 121.869 0.411 RESID 100 (N): HA 4.718 4.718 4.662 0.056 RESID 100 (N): CA 53.117 53.117 53.365 -0.248 RESID 100 (N): CB 38.768 38.768 39.017 -0.248 RESID 100 (N): H 8.639 8.639 8.547 0.092 RESID 101 (S): N 117.046 117.046 119.987 -2.941 RESID 101 (S): HA 4.349 4.349 4.360 -0.011 RESID 101 (S): CA 58.970 58.970 61.244 -2.274 RESID 101 (S): CB 63.397 63.397 63.457 -0.060 RESID 101 (S): H 8.542 8.542 8.966 -0.424 RESID 102 (Q): N 122.514 122.514 120.823 1.691 RESID 102 (Q): HA 4.203 4.203 4.091 0.112 RESID 102 (Q): CA 57.170 57.170 58.927 -1.757 RESID 102 (Q): CB 28.389 28.389 28.212 0.177 RESID 102 (Q): H 8.594 8.594 8.691 -0.097 RESID 103 (E): N 120.874 120.874 119.217 1.657 RESID 103 (E): HA 4.093 4.093 4.062 0.031 RESID 103 (E): CA 57.993 57.993 59.489 -1.496 RESID 103 (E): CB 29.489 29.489 29.413 0.076 RESID 103 (E): H 8.496 8.496 7.763 0.733 RESID 104 (E): N 120.874 120.874 118.735 2.139 RESID 104 (E): HA 4.122 4.122 4.128 -0.006 RESID 104 (E): CA 57.847 57.847 59.351 -1.504 RESID 104 (E): CB 29.643 29.643 29.335 0.308 RESID 104 (E): H 8.379 8.379 7.978 0.401 RESID 105 (E): N 121.421 121.421 118.879 2.542 RESID 105 (E): HA 4.121 4.121 4.035 0.086 RESID 105 (E): CA 58.082 58.082 59.243 -1.161 RESID 105 (E): H 8.437 8.437 8.326 0.111 RESID 106 (E): N 120.640 120.640 120.724 -0.084 RESID 106 (E): HA 4.004 4.004 3.951 0.053 RESID 106 (E): CA 58.675 58.675 59.826 -1.151 RESID 106 (E): CB 29.321 29.321 29.626 -0.305 RESID 106 (E): H 8.463 8.463 8.539 -0.076 RESID 107 (E): N 120.249 120.249 119.638 0.611 RESID 107 (E): HA 4.045 4.045 3.997 0.048 RESID 107 (E): CA 59.002 59.002 59.593 -0.591 RESID 107 (E): CB 29.036 29.036 29.586 -0.550 RESID 107 (E): H 8.385 8.385 7.751 0.634 RESID 108 (E): N 120.902 120.902 119.687 1.215 RESID 108 (E): HA 4.128 4.128 4.093 0.035 RESID 108 (E): CA 58.402 58.402 59.292 -0.890 RESID 108 (E): CB 28.820 28.820 29.440 -0.620 RESID 108 (E): H 8.125 8.125 7.732 0.393 RESID 109 (L): N 120.327 120.327 120.655 -0.328 RESID 109 (L): HA 3.994 3.994 4.010 -0.016 RESID 109 (L): CA 57.460 57.460 57.874 -0.414 RESID 109 (L): CB 41.485 41.485 41.810 -0.325 RESID 109 (L): H 8.085 8.085 8.547 -0.462 RESID 110 (L): N 121.108 121.108 120.194 0.914 RESID 110 (L): HA 4.155 4.155 3.907 0.248 RESID 110 (L): CA 57.197 57.197 58.322 -1.125 RESID 110 (L): CB 41.472 41.472 41.836 -0.364 RESID 110 (L): H 7.948 7.948 8.463 -0.515 RESID 111 (R): N 119.390 119.390 118.675 0.715 RESID 111 (R): HA 3.902 3.902 3.998 -0.096 RESID 111 (R): CA 59.013 59.013 58.990 0.022 RESID 111 (R): CB 29.965 29.965 29.655 0.310 RESID 111 (R): H 8.111 8.111 7.773 0.338 RESID 112 (K): N 120.418 120.418 119.306 1.112 RESID 112 (K): HA 4.059 4.059 4.144 -0.085 RESID 112 (K): CA 58.715 58.715 58.549 0.166 RESID 112 (K): CB 32.443 32.443 32.025 0.418 RESID 112 (K): H 8.273 8.273 7.790 0.483 RESID 113 (A): N 122.758 122.758 123.221 -0.463 RESID 113 (A): HA 4.169 4.169 4.096 0.073 RESID 113 (A): CA 54.293 54.293 55.197 -0.904 RESID 113 (A): CB 18.053 18.053 18.153 -0.100 RESID 113 (A): H 7.978 7.978 8.260 -0.282 RESID 114 (I): N 120.171 120.171 118.334 1.837 RESID 114 (I): HA 3.766 3.766 3.730 0.036 RESID 114 (I): CA 63.420 63.420 62.564 0.856 RESID 114 (I): CB 38.078 38.078 36.387 1.691 RESID 114 (I): H 8.229 8.229 7.707 0.522 RESID 115 (A): N 123.999 123.999 122.897 1.102 RESID 115 (A): HA 4.107 4.107 3.942 0.165 RESID 115 (A): CA 54.321 54.321 55.583 -1.262 RESID 115 (A): CB 18.054 18.054 18.118 -0.064 RESID 115 (A): H 8.072 8.072 7.784 0.288 RESID 116 (E): N 118.140 118.140 118.739 -0.599 RESID 116 (E): HA 4.120 4.120 4.043 0.077 RESID 116 (E): CA 57.776 57.776 59.077 -1.301 RESID 116 (E): CB 29.311 29.311 29.448 -0.137 RESID 116 (E): H 8.313 8.313 8.196 0.117 RESID 117 (S): N 115.640 115.640 115.931 -0.291 RESID 117 (S): HA 4.291 4.291 4.219 0.072 RESID 117 (S): CA 59.647 59.647 61.085 -1.438 RESID 117 (S): CB 63.022 63.022 62.908 0.114 RESID 117 (S): H 8.040 8.040 7.684 0.356 RESID 118 (L): N 122.593 122.593 119.901 2.692 RESID 118 (L): HA 4.224 4.224 4.063 0.161 RESID 118 (L): CA 55.875 55.875 57.028 -1.153 RESID 118 (L): CB 41.794 41.794 42.014 -0.220 RESID 118 (L): H 7.968 7.968 7.980 -0.012 RESID 119 (N): N 117.828 117.828 114.187 3.641 RESID 119 (N): HA 4.634 4.634 4.637 -0.003 RESID 119 (N): CA 53.533 53.533 53.956 -0.423 RESID 119 (N): CB 38.545 38.545 38.757 -0.212 RESID 119 (N): H 8.183 8.183 7.865 0.318 RESID 120 (S): N 115.484 115.484 115.801 -0.317 RESID 120 (S): HA 4.332 4.332 4.371 -0.039 RESID 120 (S): CA 58.417 58.417 58.538 -0.121 RESID 120 (S): CB 63.386 63.386 63.796 -0.410 RESID 120 (S): H 8.183 8.183 7.553 0.630 RESID 121 (C): N 123.139 123.139 126.137 -2.998 RESID 121 (C): CA 55.898 55.898 59.468 -3.570 RESID 121 (C): CB 30.564 30.564 29.040 1.524 RESID 121 (C): H 8.450 8.450 8.401 0.049 RESID 124 (S): N 116.031 116.031 117.151 -1.120 RESID 124 (S): HA 4.311 4.311 4.325 -0.014 RESID 124 (S): CA 58.360 58.360 58.153 0.207 RESID 124 (S): CB 63.486 63.486 64.079 -0.593 RESID 124 (S): H 8.587 8.587 8.131 0.456 RESID 125 (D): N 122.514 122.514 122.788 -0.274 RESID 125 (D): HA 4.555 4.555 4.723 -0.168 RESID 125 (D): CA 54.016 54.016 53.806 0.210 RESID 125 (D): CB 40.864 40.864 43.086 -2.222 RESID 125 (D): H 8.424 8.424 8.002 0.422 RESID 126 (A): N 124.858 124.858 127.938 -3.080 RESID 126 (A): HA 4.223 4.223 4.100 0.123 RESID 126 (A): CA 52.755 52.755 54.594 -1.839 RESID 126 (A): CB 18.695 18.695 18.777 -0.083 RESID 126 (A): H 8.398 8.398 8.660 -0.262 RESID 127 (S): N 114.781 114.781 113.761 1.020 RESID 127 (S): HA 4.296 4.296 4.384 -0.088 RESID 127 (S): CA 58.476 58.476 58.158 0.318 RESID 127 (S): CB 63.408 63.408 63.759 -0.351 RESID 127 (S): H 8.398 8.398 8.217 0.181 RESID 128 (A): N 125.639 125.639 121.443 4.196 RESID 128 (A): HA 4.286 4.286 4.022 0.264 RESID 128 (A): CA 52.412 52.412 53.150 -0.738 RESID 128 (A): CB 19.000 19.000 17.075 1.925 RESID 128 (A): H 8.261 8.261 7.881 0.380 RESID 129 (T): N 113.687 113.687 115.505 -1.818 RESID 129 (T): HA 4.223 4.223 4.234 -0.011 RESID 129 (T): CA 61.793 61.793 62.394 -0.601 RESID 129 (T): CB 69.378 69.378 69.508 -0.130 RESID 129 (T): H 8.196 8.196 7.679 0.517 RESID 130 (R): N 124.467 124.467 126.271 -1.804 RESID 130 (R): HA 4.373 4.373 4.276 0.097 RESID 130 (R): CA 55.568 55.568 56.684 -1.116 RESID 130 (R): CB 30.647 30.647 30.874 -0.227 RESID 130 (R): H 8.450 8.450 8.655 -0.205 N HA C CA CB H RESID -1 (G): 1.924 ----- ----- -0.333 ----- 0.126 RESID 75 (K): 3.264 -0.028 ----- -0.253 -0.670 0.537 RESID 76 (I): 1.158 0.027 ----- 0.090 -0.067 0.801 RESID 77 (A): -4.219 -0.327 ----- 0.996 -0.146 -0.039 RESID 78 (Q): -2.757 -0.205 ----- 0.562 -1.053 -0.217 RESID 79 (M): 0.118 -0.214 ----- 0.148 1.057 -0.003 RESID 83 (E): -1.553 -0.064 ----- -0.103 -0.381 0.156 RESID 84 (Q): 0.451 -0.076 ----- -0.925 -0.328 0.349 RESID 85 (F): 1.277 0.140 ----- -0.769 -0.297 0.259 RESID 86 (A): -0.595 0.145 ----- -0.777 -0.112 -0.202 RESID 87 (L): 0.491 0.176 ----- -0.556 1.015 -0.347 RESID 88 (A): 0.432 0.133 ----- -0.998 -0.392 0.434 RESID 89 (L): 1.090 0.192 ----- -0.591 0.077 0.545 RESID 90 (K): 0.376 0.214 ----- -1.940 -0.177 -0.177 RESID 91 (M): -0.276 0.194 ----- -2.760 ----- -0.094 RESID 92 (S): 0.529 0.069 ----- -2.076 0.335 0.349 RESID 93 (E): 0.345 0.083 ----- -1.395 0.211 0.494 RESID 94 (Q): 1.766 -0.003 ----- -1.152 0.098 0.351 RESID 95 (E): 4.646 -0.276 ----- 1.247 -0.197 0.168 RESID 96 (A): 3.593 0.355 ----- -0.611 0.821 0.309 RESID 97 (R): -1.036 -0.087 ----- 1.121 -0.392 0.435 RESID 98 (E): -4.550 -0.194 ----- 1.141 -0.407 -0.185 RESID 99 (V): -4.288 -0.098 ----- 0.801 -0.493 0.035 RESID 100 (N): 0.411 0.056 ----- -0.248 -0.248 0.092 RESID 101 (S): -2.941 -0.011 ----- -2.274 -0.060 -0.424 RESID 102 (Q): 1.691 0.112 ----- -1.757 0.177 -0.097 RESID 103 (E): 1.657 0.031 ----- -1.496 0.076 0.733 RESID 104 (E): 2.139 -0.006 ----- -1.504 0.308 0.401 RESID 105 (E): 2.542 0.086 ----- -1.161 ----- 0.111 RESID 106 (E): -0.084 0.053 ----- -1.151 -0.305 -0.076 RESID 107 (E): 0.611 0.048 ----- -0.591 -0.550 0.634 RESID 108 (E): 1.215 0.035 ----- -0.890 -0.620 0.393 RESID 109 (L): -0.328 -0.016 ----- -0.414 -0.325 -0.462 RESID 110 (L): 0.914 0.248 ----- -1.125 -0.364 -0.515 RESID 111 (R): 0.715 -0.096 ----- 0.022 0.310 0.338 RESID 112 (K): 1.112 -0.085 ----- 0.166 0.418 0.483 RESID 113 (A): -0.463 0.073 ----- -0.904 -0.100 -0.282 RESID 114 (I): 1.837 0.036 ----- 0.856 1.691 0.522 RESID 115 (A): 1.102 0.165 ----- -1.262 -0.064 0.288 RESID 116 (E): -0.599 0.077 ----- -1.301 -0.137 0.117 RESID 117 (S): -0.291 0.072 ----- -1.438 0.114 0.356 RESID 118 (L): 2.692 0.161 ----- -1.153 -0.220 -0.012 RESID 119 (N): 3.641 -0.003 ----- -0.423 -0.212 0.318 RESID 120 (S): -0.317 -0.039 ----- -0.121 -0.410 0.630 RESID 121 (C): -2.998 ----- ----- -3.570 1.524 0.049 RESID 124 (S): -1.120 -0.014 ----- 0.207 -0.593 0.456 RESID 125 (D): -0.274 -0.168 ----- 0.210 -2.222 0.422 RESID 126 (A): -3.080 0.123 ----- -1.839 -0.083 -0.262 RESID 127 (S): 1.020 -0.088 ----- 0.318 -0.351 0.181 RESID 128 (A): 4.196 0.264 ----- -0.738 1.925 0.380 RESID 129 (T): -1.818 -0.011 ----- -0.601 -0.130 0.517 RESID 130 (R): -1.804 0.097 ----- -1.116 -0.227 -0.205 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 53 Average Difference: -0.437 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 53 Average Difference: -0.011 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 53 Average Difference: 0.628 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 50 Average Difference: 0.098 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 53 Average Difference: -0.199 +/- 0.362 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 119.307 3.364 RESID -2 (L): HA 4.278 4.278 4.231 0.047 RESID -2 (L): CA 55.285 55.285 55.013 0.272 RESID -2 (L): CB 41.838 41.838 41.567 0.271 RESID -2 (L): H 8.698 8.698 7.691 1.007 RESID -1 (G): N 109.817 109.817 105.064 4.753 RESID -1 (G): CA 45.098 45.098 44.516 0.582 RESID -1 (G): H 8.535 8.535 7.640 0.895 RESID 75 (K): N 122.983 122.983 120.615 2.368 RESID 75 (K): HA 4.216 4.216 4.284 -0.068 RESID 75 (K): CA 56.371 56.371 56.456 -0.085 RESID 75 (K): CB 32.488 32.488 32.849 -0.361 RESID 75 (K): H 8.411 8.411 7.787 0.624 RESID 76 (I): N 122.749 122.749 122.021 0.728 RESID 76 (I): HA 4.059 4.059 3.974 0.085 RESID 76 (I): CA 61.181 61.181 61.247 -0.066 RESID 76 (I): CB 38.371 38.371 38.206 0.165 RESID 76 (I): H 8.242 8.242 7.460 0.782 RESID 77 (A): N 127.358 127.358 130.828 -3.470 RESID 77 (A): HA 4.183 4.183 4.301 -0.118 RESID 77 (A): CA 52.609 52.609 51.709 0.900 RESID 77 (A): CB 18.812 18.812 19.538 -0.726 RESID 77 (A): H 8.463 8.463 8.271 0.192 RESID 78 (Q): N 119.077 119.077 121.115 -2.038 RESID 78 (Q): HA 4.214 4.214 4.364 -0.150 RESID 78 (Q): CA 55.596 55.596 55.622 -0.026 RESID 78 (Q): CB 29.016 29.016 29.101 -0.085 RESID 78 (Q): H 8.359 8.359 8.556 -0.197 RESID 79 (M): N 121.781 121.781 124.895 -3.114 RESID 79 (M): HA 4.450 4.450 4.566 -0.116 RESID 79 (M): CA 55.906 55.906 55.449 0.457 RESID 79 (M): CB 34.019 34.019 33.348 0.671 RESID 79 (M): H 8.360 8.360 8.624 -0.264 RESID 83 (E): N 120.249 120.249 121.148 -0.899 RESID 83 (E): HA 4.056 4.056 4.045 0.011 RESID 83 (E): CA 58.801 58.801 58.975 -0.174 RESID 83 (E): CB 29.315 29.315 29.807 -0.492 RESID 83 (E): H 8.776 8.776 8.635 0.141 RESID 84 (Q): N 119.958 119.958 118.681 1.277 RESID 84 (Q): HA 3.985 3.985 4.086 -0.101 RESID 84 (Q): CA 57.908 57.908 58.372 -0.464 RESID 84 (Q): CB 28.390 28.390 28.384 0.006 RESID 84 (Q): H 8.037 8.037 7.692 0.345 RESID 85 (F): N 121.733 121.733 121.598 0.135 RESID 85 (F): HA 4.305 4.305 4.215 0.090 RESID 85 (F): CA 60.256 60.256 61.078 -0.822 RESID 85 (F): CB 38.716 38.716 39.024 -0.308 RESID 85 (F): H 8.652 8.652 8.793 -0.141 RESID 86 (A): N 121.811 121.811 121.957 -0.146 RESID 86 (A): HA 4.052 4.052 3.865 0.187 RESID 86 (A): CA 54.315 54.315 55.028 -0.713 RESID 86 (A): CB 18.074 18.074 18.124 -0.050 RESID 86 (A): H 8.209 8.209 7.891 0.318 RESID 87 (L): N 119.780 119.780 118.921 0.859 RESID 87 (L): HA 4.137 4.137 3.885 0.252 RESID 87 (L): CA 56.826 56.826 57.475 -0.649 RESID 87 (L): CB 41.605 41.605 41.576 0.029 RESID 87 (L): H 7.877 7.877 7.659 0.218 RESID 88 (A): N 122.593 122.593 122.448 0.145 RESID 88 (A): HA 4.052 4.052 3.911 0.141 RESID 88 (A): CA 54.021 54.021 55.146 -1.125 RESID 88 (A): CB 17.768 17.768 18.195 -0.426 RESID 88 (A): H 8.020 8.020 8.253 -0.233 RESID 89 (L): N 120.028 120.028 118.410 1.618 RESID 89 (L): HA 4.052 4.052 3.700 0.352 RESID 89 (L): CA 56.502 56.502 57.811 -1.309 RESID 89 (L): CB 41.538 41.538 41.367 0.170 RESID 89 (L): H 8.021 8.021 7.457 0.564 RESID 90 (K): N 120.483 120.483 119.304 1.179 RESID 90 (K): HA 4.148 4.148 3.928 0.220 RESID 90 (K): CA 57.557 57.557 59.485 -1.928 RESID 90 (K): CB 32.215 32.215 32.263 -0.048 RESID 90 (K): H 7.896 7.896 7.451 0.445 RESID 91 (M): N 119.156 119.156 119.087 0.069 RESID 91 (M): HA 4.291 4.291 4.092 0.199 RESID 91 (M): CA 56.541 56.541 59.037 -2.496 RESID 91 (M): H 8.320 8.320 8.229 0.091 RESID 92 (S): N 116.382 116.382 116.559 -0.177 RESID 92 (S): HA 4.291 4.291 4.204 0.087 RESID 92 (S): CA 59.584 59.584 61.529 -1.945 RESID 92 (S): CB 63.074 63.074 63.075 -0.001 RESID 92 (S): H 8.297 8.297 8.353 -0.056 RESID 93 (E): N 122.202 122.202 120.522 1.680 RESID 93 (E): HA 4.135 4.135 4.043 0.092 RESID 93 (E): CA 57.508 57.508 59.025 -1.517 RESID 93 (E): CB 29.613 29.613 29.249 0.364 RESID 93 (E): H 8.313 8.313 7.881 0.432 RESID 94 (Q): N 119.546 119.546 118.942 0.604 RESID 94 (Q): HA 4.135 4.135 4.098 0.037 RESID 94 (Q): CA 56.877 56.877 58.238 -1.361 RESID 94 (Q): CB 28.826 28.826 28.838 -0.012 RESID 94 (Q): H 8.177 8.177 7.612 0.565 RESID 95 (E): N 121.030 121.030 117.154 3.876 RESID 95 (E): HA 4.066 4.066 4.286 -0.220 RESID 95 (E): CA 57.161 57.161 56.250 0.911 RESID 95 (E): CB 29.906 29.906 30.145 -0.239 RESID 95 (E): H 8.281 8.281 7.740 0.541 RESID 96 (A): N 123.530 123.530 118.962 4.568 RESID 96 (A): HA 4.183 4.183 3.907 0.276 RESID 96 (A): CA 52.759 52.759 53.437 -0.678 RESID 96 (A): CB 18.405 18.405 17.590 0.815 RESID 96 (A): H 8.242 8.242 7.819 0.423 RESID 97 (R): N 119.624 119.624 116.603 3.021 RESID 97 (R): HA 4.209 4.209 4.458 -0.249 RESID 97 (R): CA 56.469 56.469 54.022 2.447 RESID 97 (R): CB 30.641 30.641 33.758 -3.117 RESID 97 (R): H 8.131 8.131 7.949 0.182 RESID 98 (E): N 121.837 121.837 122.554 -0.717 RESID 98 (E): HA 4.177 4.177 4.221 -0.044 RESID 98 (E): CA 56.531 56.531 56.250 0.281 RESID 98 (E): CB 29.665 29.665 28.579 1.086 RESID 98 (E): H 8.374 8.374 8.700 -0.326 RESID 99 (V): N 121.265 121.265 121.292 -0.027 RESID 99 (V): HA 3.974 3.974 3.993 -0.019 RESID 99 (V): CA 62.503 62.503 61.712 0.791 RESID 99 (V): CB 32.457 32.457 32.802 -0.345 RESID 99 (V): H 8.261 8.261 7.642 0.619 RESID 100 (N): N 122.280 122.280 124.288 -2.008 RESID 100 (N): HA 4.718 4.718 4.701 0.017 RESID 100 (N): CA 53.117 53.117 53.501 -0.384 RESID 100 (N): CB 38.768 38.768 39.612 -0.844 RESID 100 (N): H 8.639 8.639 8.188 0.451 RESID 101 (S): N 117.046 117.046 117.613 -0.567 RESID 101 (S): HA 4.349 4.349 4.256 0.093 RESID 101 (S): CA 58.970 58.970 61.929 -2.959 RESID 101 (S): CB 63.397 63.397 63.163 0.234 RESID 101 (S): H 8.542 8.542 8.898 -0.356 RESID 102 (Q): N 122.514 122.514 118.928 3.586 RESID 102 (Q): HA 4.203 4.203 4.182 0.021 RESID 102 (Q): CA 57.170 57.170 59.288 -2.118 RESID 102 (Q): CB 28.389 28.389 28.328 0.061 RESID 102 (Q): H 8.594 8.594 8.498 0.096 RESID 103 (E): N 120.874 120.874 120.157 0.717 RESID 103 (E): HA 4.093 4.093 4.009 0.084 RESID 103 (E): CA 57.993 57.993 59.279 -1.286 RESID 103 (E): CB 29.489 29.489 29.151 0.338 RESID 103 (E): H 8.496 8.496 8.571 -0.075 RESID 104 (E): N 120.874 120.874 118.639 2.235 RESID 104 (E): HA 4.122 4.122 3.971 0.151 RESID 104 (E): CA 57.847 57.847 59.548 -1.702 RESID 104 (E): CB 29.643 29.643 29.457 0.186 RESID 104 (E): H 8.379 8.379 8.274 0.105 RESID 105 (E): N 121.421 121.421 119.117 2.304 RESID 105 (E): HA 4.121 4.121 4.050 0.071 RESID 105 (E): CA 58.082 58.082 59.343 -1.261 RESID 105 (E): H 8.437 8.437 7.713 0.724 RESID 106 (E): N 120.640 120.640 119.032 1.608 RESID 106 (E): HA 4.004 4.004 4.065 -0.061 RESID 106 (E): CA 58.675 58.675 58.809 -0.134 RESID 106 (E): CB 29.321 29.321 29.657 -0.336 RESID 106 (E): H 8.463 8.463 7.590 0.873 RESID 107 (E): N 120.249 120.249 120.249 0.000 RESID 107 (E): HA 4.045 4.045 4.001 0.044 RESID 107 (E): CA 59.002 59.002 59.283 -0.281 RESID 107 (E): CB 29.036 29.036 29.277 -0.241 RESID 107 (E): H 8.385 8.385 8.454 -0.069 RESID 108 (E): N 120.902 120.902 119.807 1.095 RESID 108 (E): HA 4.128 4.128 4.089 0.039 RESID 108 (E): CA 58.402 58.402 59.173 -0.771 RESID 108 (E): CB 28.820 28.820 29.129 -0.309 RESID 108 (E): H 8.125 8.125 7.804 0.321 RESID 109 (L): N 120.327 120.327 120.091 0.236 RESID 109 (L): HA 3.994 3.994 4.072 -0.078 RESID 109 (L): CA 57.460 57.460 58.061 -0.601 RESID 109 (L): CB 41.485 41.485 41.700 -0.215 RESID 109 (L): H 8.085 8.085 7.468 0.617 RESID 110 (L): N 121.108 121.108 119.453 1.655 RESID 110 (L): HA 4.155 4.155 3.850 0.305 RESID 110 (L): CA 57.197 57.197 58.176 -0.979 RESID 110 (L): CB 41.472 41.472 41.300 0.172 RESID 110 (L): H 7.948 7.948 7.900 0.048 RESID 111 (R): N 119.390 119.390 118.581 0.809 RESID 111 (R): HA 3.902 3.902 3.901 0.001 RESID 111 (R): CA 59.013 59.013 60.119 -1.106 RESID 111 (R): CB 29.965 29.965 29.952 0.013 RESID 111 (R): H 8.111 8.111 8.410 -0.299 RESID 112 (K): N 120.418 120.418 120.084 0.334 RESID 112 (K): HA 4.059 4.059 3.989 0.070 RESID 112 (K): CA 58.715 58.715 59.652 -0.937 RESID 112 (K): CB 32.443 32.443 32.322 0.121 RESID 112 (K): H 8.273 8.273 7.799 0.474 RESID 113 (A): N 122.758 122.758 122.013 0.745 RESID 113 (A): HA 4.169 4.169 4.078 0.091 RESID 113 (A): CA 54.293 54.293 55.055 -0.762 RESID 113 (A): CB 18.053 18.053 18.137 -0.085 RESID 113 (A): H 7.978 7.978 7.867 0.111 RESID 114 (I): N 120.171 120.171 119.130 1.041 RESID 114 (I): HA 3.766 3.766 3.589 0.177 RESID 114 (I): CA 63.420 63.420 65.278 -1.858 RESID 114 (I): CB 38.078 38.078 37.793 0.285 RESID 114 (I): H 8.229 8.229 8.002 0.227 RESID 115 (A): N 123.999 123.999 121.615 2.384 RESID 115 (A): HA 4.107 4.107 3.976 0.131 RESID 115 (A): CA 54.321 54.321 55.375 -1.054 RESID 115 (A): CB 18.054 18.054 17.989 0.065 RESID 115 (A): H 8.072 8.072 8.061 0.011 RESID 116 (E): N 118.140 118.140 118.783 -0.643 RESID 116 (E): HA 4.120 4.120 4.053 0.067 RESID 116 (E): CA 57.776 57.776 58.659 -0.883 RESID 116 (E): CB 29.311 29.311 29.264 0.047 RESID 116 (E): H 8.313 8.313 8.481 -0.168 RESID 117 (S): N 115.640 115.640 115.306 0.334 RESID 117 (S): HA 4.291 4.291 4.195 0.096 RESID 117 (S): CA 59.647 59.647 62.141 -2.494 RESID 117 (S): CB 63.022 63.022 63.111 -0.089 RESID 117 (S): H 8.040 8.040 8.100 -0.060 RESID 118 (L): N 122.593 122.593 118.310 4.283 RESID 118 (L): HA 4.224 4.224 4.156 0.068 RESID 118 (L): CA 55.875 55.875 56.683 -0.808 RESID 118 (L): CB 41.794 41.794 41.768 0.026 RESID 118 (L): H 7.968 7.968 7.711 0.257 RESID 119 (N): N 117.828 117.828 115.120 2.708 RESID 119 (N): HA 4.634 4.634 4.711 -0.077 RESID 119 (N): CA 53.533 53.533 54.587 -1.054 RESID 119 (N): CB 38.545 38.545 39.394 -0.849 RESID 119 (N): H 8.183 8.183 7.775 0.408 RESID 120 (S): N 115.484 115.484 115.848 -0.364 RESID 120 (S): HA 4.332 4.332 4.522 -0.190 RESID 120 (S): CA 58.417 58.417 58.825 -0.408 RESID 120 (S): CB 63.386 63.386 64.400 -1.014 RESID 120 (S): H 8.183 8.183 7.847 0.336 RESID 121 (C): N 123.139 123.139 121.627 1.512 RESID 121 (C): CA 55.898 55.898 59.062 -3.164 RESID 121 (C): CB 30.564 30.564 28.577 1.987 RESID 121 (C): H 8.450 8.450 8.310 0.140 RESID 124 (S): N 116.031 116.031 117.476 -1.445 RESID 124 (S): HA 4.311 4.311 4.439 -0.128 RESID 124 (S): CA 58.360 58.360 58.035 0.325 RESID 124 (S): CB 63.486 63.486 63.917 -0.431 RESID 124 (S): H 8.587 8.587 8.292 0.295 RESID 125 (D): N 122.514 122.514 124.143 -1.629 RESID 125 (D): HA 4.555 4.555 4.578 -0.023 RESID 125 (D): CA 54.016 54.016 54.152 -0.136 RESID 125 (D): CB 40.864 40.864 41.009 -0.145 RESID 125 (D): H 8.424 8.424 8.365 0.059 RESID 126 (A): N 124.858 124.858 126.620 -1.762 RESID 126 (A): HA 4.223 4.223 4.180 0.043 RESID 126 (A): CA 52.755 52.755 53.680 -0.925 RESID 126 (A): CB 18.695 18.695 19.134 -0.439 RESID 126 (A): H 8.398 8.398 8.447 -0.049 RESID 127 (S): N 114.781 114.781 115.926 -1.145 RESID 127 (S): HA 4.296 4.296 4.324 -0.028 RESID 127 (S): CA 58.476 58.476 58.483 -0.007 RESID 127 (S): CB 63.408 63.408 63.605 -0.197 RESID 127 (S): H 8.398 8.398 7.924 0.474 RESID 128 (A): N 125.639 125.639 121.092 4.547 RESID 128 (A): HA 4.286 4.286 4.100 0.186 RESID 128 (A): CA 52.412 52.412 53.020 -0.608 RESID 128 (A): CB 19.000 19.000 17.388 1.612 RESID 128 (A): H 8.261 8.261 8.034 0.227 RESID 129 (T): N 113.687 113.687 117.006 -3.319 RESID 129 (T): HA 4.223 4.223 4.271 -0.048 RESID 129 (T): CA 61.793 61.793 62.835 -1.042 RESID 129 (T): CB 69.378 69.378 69.423 -0.045 RESID 129 (T): H 8.196 8.196 7.609 0.587 RESID 130 (R): N 124.467 124.467 126.081 -1.614 RESID 130 (R): HA 4.373 4.373 4.367 0.006 RESID 130 (R): CA 55.568 55.568 56.166 -0.598 RESID 130 (R): CB 30.647 30.647 30.422 0.225 RESID 130 (R): H 8.450 8.450 8.431 0.019 N HA C CA CB H RESID -1 (G): 4.753 ----- ----- 0.582 ----- 0.895 RESID 75 (K): 2.368 -0.068 ----- -0.085 -0.361 0.624 RESID 76 (I): 0.728 0.085 ----- -0.066 0.165 0.782 RESID 77 (A): -3.470 -0.118 ----- 0.900 -0.726 0.192 RESID 78 (Q): -2.038 -0.150 ----- -0.026 -0.085 -0.197 RESID 79 (M): -3.114 -0.116 ----- 0.457 0.671 -0.264 RESID 83 (E): -0.899 0.011 ----- -0.174 -0.492 0.141 RESID 84 (Q): 1.277 -0.101 ----- -0.464 0.006 0.345 RESID 85 (F): 0.135 0.090 ----- -0.822 -0.308 -0.141 RESID 86 (A): -0.146 0.187 ----- -0.713 -0.050 0.318 RESID 87 (L): 0.859 0.252 ----- -0.649 0.029 0.218 RESID 88 (A): 0.145 0.141 ----- -1.125 -0.426 -0.233 RESID 89 (L): 1.618 0.352 ----- -1.309 0.170 0.564 RESID 90 (K): 1.179 0.220 ----- -1.928 -0.048 0.445 RESID 91 (M): 0.069 0.199 ----- -2.496 ----- 0.091 RESID 92 (S): -0.177 0.087 ----- -1.945 -0.001 -0.056 RESID 93 (E): 1.680 0.092 ----- -1.517 0.364 0.432 RESID 94 (Q): 0.604 0.037 ----- -1.361 -0.012 0.565 RESID 95 (E): 3.876 -0.220 ----- 0.911 -0.239 0.541 RESID 96 (A): 4.568 0.276 ----- -0.678 0.815 0.423 RESID 97 (R): 3.021 -0.249 ----- 2.447 -3.117 0.182 RESID 98 (E): -0.717 -0.044 ----- 0.281 1.086 -0.326 RESID 99 (V): -0.027 -0.019 ----- 0.791 -0.345 0.619 RESID 100 (N): -2.008 0.017 ----- -0.384 -0.844 0.451 RESID 101 (S): -0.567 0.093 ----- -2.959 0.234 -0.356 RESID 102 (Q): 3.586 0.021 ----- -2.118 0.061 0.096 RESID 103 (E): 0.717 0.084 ----- -1.286 0.338 -0.075 RESID 104 (E): 2.235 0.151 ----- -1.702 0.186 0.105 RESID 105 (E): 2.304 0.071 ----- -1.261 ----- 0.724 RESID 106 (E): 1.608 -0.061 ----- -0.134 -0.336 0.873 RESID 107 (E): 0.000 0.044 ----- -0.281 -0.241 -0.069 RESID 108 (E): 1.095 0.039 ----- -0.771 -0.309 0.321 RESID 109 (L): 0.236 -0.078 ----- -0.601 -0.215 0.617 RESID 110 (L): 1.655 0.305 ----- -0.979 0.172 0.048 RESID 111 (R): 0.809 0.001 ----- -1.106 0.013 -0.299 RESID 112 (K): 0.334 0.070 ----- -0.937 0.121 0.474 RESID 113 (A): 0.745 0.091 ----- -0.762 -0.085 0.111 RESID 114 (I): 1.041 0.177 ----- -1.858 0.285 0.227 RESID 115 (A): 2.384 0.131 ----- -1.054 0.065 0.011 RESID 116 (E): -0.643 0.067 ----- -0.883 0.047 -0.168 RESID 117 (S): 0.334 0.096 ----- -2.494 -0.089 -0.060 RESID 118 (L): 4.283 0.068 ----- -0.808 0.026 0.257 RESID 119 (N): 2.708 -0.077 ----- -1.054 -0.849 0.408 RESID 120 (S): -0.364 -0.190 ----- -0.408 -1.014 0.336 RESID 121 (C): 1.512 ----- ----- -3.164 1.987 0.140 RESID 124 (S): -1.445 -0.128 ----- 0.325 -0.431 0.295 RESID 125 (D): -1.629 -0.023 ----- -0.136 -0.145 0.059 RESID 126 (A): -1.762 0.043 ----- -0.925 -0.439 -0.049 RESID 127 (S): -1.145 -0.028 ----- -0.007 -0.197 0.474 RESID 128 (A): 4.547 0.186 ----- -0.608 1.612 0.227 RESID 129 (T): -3.319 -0.048 ----- -1.042 -0.045 0.587 RESID 130 (R): -1.614 0.006 ----- -0.598 0.225 0.019 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 53 Average Difference: -0.704 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 53 Average Difference: -0.050 +/- 0.136 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 53 Average Difference: 0.730 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.690 ppm Count: 50 Average Difference: 0.050 +/- 0.695 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 53 Average Difference: -0.244 +/- 0.334 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 121.707 0.964 RESID -2 (L): HA 4.278 4.278 4.180 0.098 RESID -2 (L): CA 55.285 55.285 55.353 -0.068 RESID -2 (L): CB 41.838 41.838 41.986 -0.148 RESID -2 (L): H 8.698 8.698 8.378 0.320 RESID -1 (G): N 109.817 109.817 104.624 5.193 RESID -1 (G): CA 45.098 45.098 44.272 0.826 RESID -1 (G): H 8.535 8.535 7.698 0.837 RESID 75 (K): N 122.983 122.983 119.800 3.183 RESID 75 (K): HA 4.216 4.216 4.309 -0.093 RESID 75 (K): CA 56.371 56.371 56.365 0.006 RESID 75 (K): CB 32.488 32.488 33.040 -0.552 RESID 75 (K): H 8.411 8.411 7.852 0.559 RESID 76 (I): N 122.749 122.749 121.603 1.146 RESID 76 (I): HA 4.059 4.059 4.095 -0.036 RESID 76 (I): CA 61.181 61.181 59.299 1.882 RESID 76 (I): CB 38.371 38.371 36.908 1.463 RESID 76 (I): H 8.242 8.242 7.321 0.921 RESID 77 (A): N 127.358 127.358 131.237 -3.879 RESID 77 (A): HA 4.183 4.183 4.326 -0.143 RESID 77 (A): CA 52.609 52.609 51.674 0.935 RESID 77 (A): CB 18.812 18.812 19.307 -0.495 RESID 77 (A): H 8.463 8.463 8.123 0.340 RESID 78 (Q): N 119.077 119.077 121.170 -2.093 RESID 78 (Q): HA 4.214 4.214 4.265 -0.051 RESID 78 (Q): CA 55.596 55.596 56.047 -0.451 RESID 78 (Q): CB 29.016 29.016 29.501 -0.485 RESID 78 (Q): H 8.359 8.359 8.363 -0.004 RESID 79 (M): N 121.781 121.781 122.982 -1.201 RESID 79 (M): HA 4.450 4.450 4.480 -0.030 RESID 79 (M): CA 55.906 55.906 55.093 0.813 RESID 79 (M): CB 34.019 34.019 33.251 0.769 RESID 79 (M): H 8.360 8.360 8.421 -0.061 RESID 83 (E): N 120.249 120.249 120.483 -0.234 RESID 83 (E): HA 4.056 4.056 4.054 0.002 RESID 83 (E): CA 58.801 58.801 58.773 0.028 RESID 83 (E): CB 29.315 29.315 29.460 -0.145 RESID 83 (E): H 8.776 8.776 8.840 -0.064 RESID 84 (Q): N 119.958 119.958 119.553 0.405 RESID 84 (Q): HA 3.985 3.985 4.061 -0.076 RESID 84 (Q): CA 57.908 57.908 58.378 -0.470 RESID 84 (Q): CB 28.390 28.390 28.690 -0.300 RESID 84 (Q): H 8.037 8.037 7.616 0.421 RESID 85 (F): N 121.733 121.733 120.769 0.964 RESID 85 (F): HA 4.305 4.305 4.170 0.135 RESID 85 (F): CA 60.256 60.256 61.105 -0.849 RESID 85 (F): CB 38.716 38.716 39.103 -0.387 RESID 85 (F): H 8.652 8.652 8.309 0.343 RESID 86 (A): N 121.811 121.811 121.876 -0.065 RESID 86 (A): HA 4.052 4.052 3.926 0.126 RESID 86 (A): CA 54.315 54.315 54.994 -0.679 RESID 86 (A): CB 18.074 18.074 18.084 -0.010 RESID 86 (A): H 8.209 8.209 7.961 0.248 RESID 87 (L): N 119.780 119.780 120.098 -0.318 RESID 87 (L): HA 4.137 4.137 3.948 0.189 RESID 87 (L): CA 56.826 56.826 57.412 -0.586 RESID 87 (L): CB 41.605 41.605 41.380 0.225 RESID 87 (L): H 7.877 7.877 7.832 0.045 RESID 88 (A): N 122.593 122.593 121.726 0.867 RESID 88 (A): HA 4.052 4.052 3.907 0.145 RESID 88 (A): CA 54.021 54.021 55.001 -0.980 RESID 88 (A): CB 17.768 17.768 18.065 -0.297 RESID 88 (A): H 8.020 8.020 7.583 0.437 RESID 89 (L): N 120.028 120.028 118.595 1.433 RESID 89 (L): HA 4.052 4.052 3.897 0.155 RESID 89 (L): CA 56.502 56.502 57.609 -1.107 RESID 89 (L): CB 41.538 41.538 40.718 0.820 RESID 89 (L): H 8.021 8.021 7.466 0.555 RESID 90 (K): N 120.483 120.483 120.014 0.469 RESID 90 (K): HA 4.148 4.148 3.933 0.215 RESID 90 (K): CA 57.557 57.557 59.564 -2.007 RESID 90 (K): CB 32.215 32.215 32.366 -0.151 RESID 90 (K): H 7.896 7.896 7.899 -0.003 RESID 91 (M): N 119.156 119.156 118.879 0.277 RESID 91 (M): HA 4.291 4.291 4.095 0.196 RESID 91 (M): CA 56.541 56.541 59.171 -2.630 RESID 91 (M): H 8.320 8.320 8.376 -0.056 RESID 92 (S): N 116.382 116.382 114.986 1.396 RESID 92 (S): HA 4.291 4.291 4.055 0.236 RESID 92 (S): CA 59.584 59.584 62.058 -2.474 RESID 92 (S): CB 63.074 63.074 62.963 0.111 RESID 92 (S): H 8.297 8.297 7.801 0.496 RESID 93 (E): N 122.202 122.202 119.972 2.230 RESID 93 (E): HA 4.135 4.135 4.011 0.124 RESID 93 (E): CA 57.508 57.508 58.953 -1.445 RESID 93 (E): CB 29.613 29.613 29.315 0.298 RESID 93 (E): H 8.313 8.313 7.834 0.479 RESID 94 (Q): N 119.546 119.546 118.007 1.539 RESID 94 (Q): HA 4.135 4.135 4.114 0.021 RESID 94 (Q): CA 56.877 56.877 58.102 -1.225 RESID 94 (Q): CB 28.826 28.826 28.831 -0.005 RESID 94 (Q): H 8.177 8.177 7.708 0.469 RESID 95 (E): N 121.030 121.030 115.869 5.161 RESID 95 (E): HA 4.066 4.066 4.435 -0.369 RESID 95 (E): CA 57.161 57.161 55.812 1.349 RESID 95 (E): CB 29.906 29.906 30.772 -0.866 RESID 95 (E): H 8.281 8.281 7.741 0.540 RESID 96 (A): N 123.530 123.530 121.998 1.532 RESID 96 (A): HA 4.183 4.183 3.938 0.245 RESID 96 (A): CA 52.759 52.759 54.027 -1.268 RESID 96 (A): CB 18.405 18.405 17.409 0.996 RESID 96 (A): H 8.242 8.242 8.176 0.066 RESID 97 (R): N 119.624 119.624 118.780 0.844 RESID 97 (R): HA 4.209 4.209 3.982 0.227 RESID 97 (R): CA 56.469 56.469 57.666 -1.197 RESID 97 (R): CB 30.641 30.641 28.791 1.850 RESID 97 (R): H 8.131 8.131 8.347 -0.216 RESID 98 (E): N 121.837 121.837 116.139 5.698 RESID 98 (E): HA 4.177 4.177 4.341 -0.164 RESID 98 (E): CA 56.531 56.531 56.104 0.427 RESID 98 (E): CB 29.665 29.665 31.149 -1.484 RESID 98 (E): H 8.374 8.374 8.064 0.310 RESID 99 (V): N 121.265 121.265 121.976 -0.711 RESID 99 (V): HA 3.974 3.974 4.125 -0.151 RESID 99 (V): CA 62.503 62.503 62.141 0.362 RESID 99 (V): CB 32.457 32.457 32.545 -0.088 RESID 99 (V): H 8.261 8.261 8.084 0.177 RESID 100 (N): N 122.280 122.280 123.491 -1.211 RESID 100 (N): HA 4.718 4.718 4.723 -0.005 RESID 100 (N): CA 53.117 53.117 53.545 -0.428 RESID 100 (N): CB 38.768 38.768 39.478 -0.710 RESID 100 (N): H 8.639 8.639 8.582 0.057 RESID 101 (S): N 117.046 117.046 120.904 -3.858 RESID 101 (S): HA 4.349 4.349 4.209 0.140 RESID 101 (S): CA 58.970 58.970 61.887 -2.917 RESID 101 (S): CB 63.397 63.397 63.399 -0.002 RESID 101 (S): H 8.542 8.542 9.018 -0.476 RESID 102 (Q): N 122.514 122.514 120.814 1.700 RESID 102 (Q): HA 4.203 4.203 4.021 0.182 RESID 102 (Q): CA 57.170 57.170 59.336 -2.166 RESID 102 (Q): CB 28.389 28.389 28.435 -0.046 RESID 102 (Q): H 8.594 8.594 8.651 -0.057 RESID 103 (E): N 120.874 120.874 118.269 2.605 RESID 103 (E): HA 4.093 4.093 4.068 0.025 RESID 103 (E): CA 57.993 57.993 59.460 -1.467 RESID 103 (E): CB 29.489 29.489 28.988 0.501 RESID 103 (E): H 8.496 8.496 8.662 -0.166 RESID 104 (E): N 120.874 120.874 120.095 0.779 RESID 104 (E): HA 4.122 4.122 4.277 -0.155 RESID 104 (E): CA 57.847 57.847 59.095 -1.248 RESID 104 (E): CB 29.643 29.643 29.625 0.018 RESID 104 (E): H 8.379 8.379 7.847 0.532 RESID 105 (E): N 121.421 121.421 120.030 1.391 RESID 105 (E): HA 4.121 4.121 3.989 0.132 RESID 105 (E): CA 58.082 58.082 59.567 -1.485 RESID 105 (E): H 8.437 8.437 8.116 0.321 RESID 106 (E): N 120.640 120.640 118.605 2.035 RESID 106 (E): HA 4.004 4.004 4.046 -0.042 RESID 106 (E): CA 58.675 58.675 59.341 -0.666 RESID 106 (E): CB 29.321 29.321 29.244 0.077 RESID 106 (E): H 8.463 8.463 7.850 0.613 RESID 107 (E): N 120.249 120.249 119.762 0.487 RESID 107 (E): HA 4.045 4.045 4.015 0.030 RESID 107 (E): CA 59.002 59.002 59.484 -0.483 RESID 107 (E): CB 29.036 29.036 29.448 -0.412 RESID 107 (E): H 8.385 8.385 7.923 0.462 RESID 108 (E): N 120.902 120.902 119.441 1.461 RESID 108 (E): HA 4.128 4.128 4.095 0.033 RESID 108 (E): CA 58.402 58.402 59.055 -0.653 RESID 108 (E): CB 28.820 28.820 29.375 -0.555 RESID 108 (E): H 8.125 8.125 7.858 0.267 RESID 109 (L): N 120.327 120.327 120.058 0.269 RESID 109 (L): HA 3.994 3.994 4.032 -0.038 RESID 109 (L): CA 57.460 57.460 57.565 -0.105 RESID 109 (L): CB 41.485 41.485 41.743 -0.258 RESID 109 (L): H 8.085 8.085 7.874 0.211 RESID 110 (L): N 121.108 121.108 120.279 0.829 RESID 110 (L): HA 4.155 4.155 3.960 0.195 RESID 110 (L): CA 57.197 57.197 58.044 -0.847 RESID 110 (L): CB 41.472 41.472 41.534 -0.062 RESID 110 (L): H 7.948 7.948 8.087 -0.139 RESID 111 (R): N 119.390 119.390 119.143 0.247 RESID 111 (R): HA 3.902 3.902 3.909 -0.007 RESID 111 (R): CA 59.013 59.013 59.715 -0.702 RESID 111 (R): CB 29.965 29.965 30.036 -0.071 RESID 111 (R): H 8.111 8.111 7.951 0.160 RESID 112 (K): N 120.418 120.418 118.703 1.715 RESID 112 (K): HA 4.059 4.059 4.038 0.021 RESID 112 (K): CA 58.715 58.715 59.057 -0.342 RESID 112 (K): CB 32.443 32.443 32.127 0.316 RESID 112 (K): H 8.273 8.273 7.792 0.481 RESID 113 (A): N 122.758 122.758 122.832 -0.074 RESID 113 (A): HA 4.169 4.169 4.316 -0.147 RESID 113 (A): CA 54.293 54.293 54.905 -0.612 RESID 113 (A): CB 18.053 18.053 18.338 -0.285 RESID 113 (A): H 7.978 7.978 7.889 0.089 RESID 114 (I): N 120.171 120.171 118.984 1.187 RESID 114 (I): HA 3.766 3.766 3.600 0.166 RESID 114 (I): CA 63.420 63.420 65.298 -1.878 RESID 114 (I): CB 38.078 38.078 37.841 0.237 RESID 114 (I): H 8.229 8.229 7.768 0.462 RESID 115 (A): N 123.999 123.999 121.949 2.050 RESID 115 (A): HA 4.107 4.107 3.945 0.162 RESID 115 (A): CA 54.321 54.321 55.404 -1.083 RESID 115 (A): CB 18.054 18.054 17.930 0.124 RESID 115 (A): H 8.072 8.072 7.910 0.162 RESID 116 (E): N 118.140 118.140 118.749 -0.609 RESID 116 (E): HA 4.120 4.120 3.926 0.194 RESID 116 (E): CA 57.776 57.776 59.274 -1.498 RESID 116 (E): CB 29.311 29.311 29.534 -0.223 RESID 116 (E): H 8.313 8.313 8.238 0.075 RESID 117 (S): N 115.640 115.640 115.364 0.276 RESID 117 (S): HA 4.291 4.291 4.121 0.170 RESID 117 (S): CA 59.647 59.647 61.489 -1.842 RESID 117 (S): CB 63.022 63.022 63.318 -0.296 RESID 117 (S): H 8.040 8.040 7.738 0.302 RESID 118 (L): N 122.593 122.593 118.926 3.667 RESID 118 (L): HA 4.224 4.224 4.061 0.163 RESID 118 (L): CA 55.875 55.875 56.967 -1.092 RESID 118 (L): CB 41.794 41.794 42.145 -0.351 RESID 118 (L): H 7.968 7.968 7.712 0.256 RESID 119 (N): N 117.828 117.828 114.130 3.698 RESID 119 (N): HA 4.634 4.634 4.660 -0.026 RESID 119 (N): CA 53.533 53.533 54.165 -0.632 RESID 119 (N): CB 38.545 38.545 38.715 -0.170 RESID 119 (N): H 8.183 8.183 7.799 0.384 RESID 120 (S): N 115.484 115.484 115.484 0.000 RESID 120 (S): HA 4.332 4.332 4.452 -0.120 RESID 120 (S): CA 58.417 58.417 58.115 0.302 RESID 120 (S): CB 63.386 63.386 64.462 -1.076 RESID 120 (S): H 8.183 8.183 7.664 0.519 RESID 121 (C): N 123.139 123.139 124.446 -1.307 RESID 121 (C): CA 55.898 55.898 59.020 -3.122 RESID 121 (C): CB 30.564 30.564 29.060 1.504 RESID 121 (C): H 8.450 8.450 8.401 0.049 RESID 124 (S): N 116.031 116.031 119.041 -3.010 RESID 124 (S): HA 4.311 4.311 4.348 -0.037 RESID 124 (S): CA 58.360 58.360 58.353 0.007 RESID 124 (S): CB 63.486 63.486 64.040 -0.553 RESID 124 (S): H 8.587 8.587 8.133 0.454 RESID 125 (D): N 122.514 122.514 121.684 0.830 RESID 125 (D): HA 4.555 4.555 4.568 -0.013 RESID 125 (D): CA 54.016 54.016 54.877 -0.861 RESID 125 (D): CB 40.864 40.864 41.763 -0.899 RESID 125 (D): H 8.424 8.424 8.604 -0.180 RESID 126 (A): N 124.858 124.858 126.251 -1.393 RESID 126 (A): HA 4.223 4.223 4.073 0.150 RESID 126 (A): CA 52.755 52.755 54.475 -1.720 RESID 126 (A): CB 18.695 18.695 19.094 -0.399 RESID 126 (A): H 8.398 8.398 8.540 -0.142 RESID 127 (S): N 114.781 114.781 114.073 0.708 RESID 127 (S): HA 4.296 4.296 4.352 -0.056 RESID 127 (S): CA 58.476 58.476 58.210 0.266 RESID 127 (S): CB 63.408 63.408 63.161 0.247 RESID 127 (S): H 8.398 8.398 7.990 0.408 RESID 128 (A): N 125.639 125.639 121.888 3.751 RESID 128 (A): HA 4.286 4.286 4.028 0.258 RESID 128 (A): CA 52.412 52.412 53.270 -0.859 RESID 128 (A): CB 19.000 19.000 17.120 1.880 RESID 128 (A): H 8.261 8.261 7.718 0.543 RESID 129 (T): N 113.687 113.687 111.954 1.733 RESID 129 (T): HA 4.223 4.223 4.316 -0.093 RESID 129 (T): CA 61.793 61.793 61.117 0.676 RESID 129 (T): CB 69.378 69.378 70.082 -0.704 RESID 129 (T): H 8.196 8.196 7.635 0.561 RESID 130 (R): N 124.467 124.467 123.260 1.207 RESID 130 (R): HA 4.373 4.373 4.325 0.048 RESID 130 (R): CA 55.568 55.568 56.363 -0.795 RESID 130 (R): CB 30.647 30.647 30.678 -0.031 RESID 130 (R): H 8.450 8.450 8.426 0.024 N HA C CA CB H RESID -1 (G): 5.193 ----- ----- 0.826 ----- 0.837 RESID 75 (K): 3.183 -0.093 ----- 0.006 -0.552 0.559 RESID 76 (I): 1.146 -0.036 ----- 1.882 1.463 0.921 RESID 77 (A): -3.879 -0.143 ----- 0.935 -0.495 0.340 RESID 78 (Q): -2.093 -0.051 ----- -0.451 -0.485 -0.004 RESID 79 (M): -1.201 -0.030 ----- 0.813 0.769 -0.061 RESID 83 (E): -0.234 0.002 ----- 0.028 -0.145 -0.064 RESID 84 (Q): 0.405 -0.076 ----- -0.470 -0.300 0.421 RESID 85 (F): 0.964 0.135 ----- -0.849 -0.387 0.343 RESID 86 (A): -0.065 0.126 ----- -0.679 -0.010 0.248 RESID 87 (L): -0.318 0.189 ----- -0.586 0.225 0.045 RESID 88 (A): 0.867 0.145 ----- -0.980 -0.297 0.437 RESID 89 (L): 1.433 0.155 ----- -1.107 0.820 0.555 RESID 90 (K): 0.469 0.215 ----- -2.007 -0.151 -0.003 RESID 91 (M): 0.277 0.196 ----- -2.630 ----- -0.056 RESID 92 (S): 1.396 0.236 ----- -2.474 0.111 0.496 RESID 93 (E): 2.230 0.124 ----- -1.445 0.298 0.479 RESID 94 (Q): 1.539 0.021 ----- -1.225 -0.005 0.469 RESID 95 (E): 5.161 -0.369 ----- 1.349 -0.866 0.540 RESID 96 (A): 1.532 0.245 ----- -1.268 0.996 0.066 RESID 97 (R): 0.844 0.227 ----- -1.197 1.850 -0.216 RESID 98 (E): 5.698 -0.164 ----- 0.427 -1.484 0.310 RESID 99 (V): -0.711 -0.151 ----- 0.362 -0.088 0.177 RESID 100 (N): -1.211 -0.005 ----- -0.428 -0.710 0.057 RESID 101 (S): -3.858 0.140 ----- -2.917 -0.002 -0.476 RESID 102 (Q): 1.700 0.182 ----- -2.166 -0.046 -0.057 RESID 103 (E): 2.605 0.025 ----- -1.467 0.501 -0.166 RESID 104 (E): 0.779 -0.155 ----- -1.248 0.018 0.532 RESID 105 (E): 1.391 0.132 ----- -1.485 ----- 0.321 RESID 106 (E): 2.035 -0.042 ----- -0.666 0.077 0.613 RESID 107 (E): 0.487 0.030 ----- -0.483 -0.412 0.462 RESID 108 (E): 1.461 0.033 ----- -0.653 -0.555 0.267 RESID 109 (L): 0.269 -0.038 ----- -0.105 -0.258 0.211 RESID 110 (L): 0.829 0.195 ----- -0.847 -0.062 -0.139 RESID 111 (R): 0.247 -0.007 ----- -0.702 -0.071 0.160 RESID 112 (K): 1.715 0.021 ----- -0.342 0.316 0.481 RESID 113 (A): -0.074 -0.147 ----- -0.612 -0.285 0.089 RESID 114 (I): 1.187 0.166 ----- -1.878 0.237 0.462 RESID 115 (A): 2.050 0.162 ----- -1.083 0.124 0.162 RESID 116 (E): -0.609 0.194 ----- -1.498 -0.223 0.075 RESID 117 (S): 0.276 0.170 ----- -1.842 -0.296 0.302 RESID 118 (L): 3.667 0.163 ----- -1.092 -0.351 0.256 RESID 119 (N): 3.698 -0.026 ----- -0.632 -0.170 0.384 RESID 120 (S): 0.000 -0.120 ----- 0.302 -1.076 0.519 RESID 121 (C): -1.307 ----- ----- -3.122 1.504 0.049 RESID 124 (S): -3.010 -0.037 ----- 0.007 -0.553 0.454 RESID 125 (D): 0.830 -0.013 ----- -0.861 -0.899 -0.180 RESID 126 (A): -1.393 0.150 ----- -1.720 -0.399 -0.142 RESID 127 (S): 0.708 -0.056 ----- 0.266 0.247 0.408 RESID 128 (A): 3.751 0.258 ----- -0.859 1.880 0.543 RESID 129 (T): 1.733 -0.093 ----- 0.676 -0.704 0.561 RESID 130 (R): 1.207 0.048 ----- -0.795 -0.031 0.024 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 53 Average Difference: -0.867 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 53 Average Difference: -0.038 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 53 Average Difference: 0.737 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 50 Average Difference: 0.022 +/- 0.681 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 53 Average Difference: -0.253 +/- 0.285 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 119.336 3.335 RESID -2 (L): HA 4.278 4.278 4.111 0.167 RESID -2 (L): CA 55.285 55.285 55.741 -0.456 RESID -2 (L): CB 41.838 41.838 39.943 1.895 RESID -2 (L): H 8.698 8.698 8.642 0.056 RESID -1 (G): N 109.817 109.817 107.627 2.190 RESID -1 (G): CA 45.098 45.098 44.389 0.709 RESID -1 (G): H 8.535 8.535 7.686 0.849 RESID 75 (K): N 122.983 122.983 120.310 2.673 RESID 75 (K): HA 4.216 4.216 4.245 -0.029 RESID 75 (K): CA 56.371 56.371 56.886 -0.516 RESID 75 (K): CB 32.488 32.488 33.376 -0.888 RESID 75 (K): H 8.411 8.411 7.875 0.536 RESID 76 (I): N 122.749 122.749 121.686 1.063 RESID 76 (I): HA 4.059 4.059 4.102 -0.043 RESID 76 (I): CA 61.181 61.181 59.499 1.681 RESID 76 (I): CB 38.371 38.371 37.076 1.295 RESID 76 (I): H 8.242 8.242 7.371 0.871 RESID 77 (A): N 127.358 127.358 131.789 -4.431 RESID 77 (A): HA 4.183 4.183 4.513 -0.330 RESID 77 (A): CA 52.609 52.609 51.525 1.084 RESID 77 (A): CB 18.812 18.812 19.262 -0.450 RESID 77 (A): H 8.463 8.463 8.441 0.022 RESID 78 (Q): N 119.077 119.077 123.487 -4.410 RESID 78 (Q): HA 4.214 4.214 4.346 -0.132 RESID 78 (Q): CA 55.596 55.596 55.273 0.323 RESID 78 (Q): CB 29.016 29.016 29.760 -0.744 RESID 78 (Q): H 8.359 8.359 8.496 -0.137 RESID 79 (M): N 121.781 121.781 124.377 -2.596 RESID 79 (M): HA 4.450 4.450 4.516 -0.066 RESID 79 (M): CA 55.906 55.906 55.438 0.468 RESID 79 (M): CB 34.019 34.019 33.124 0.895 RESID 79 (M): H 8.360 8.360 8.412 -0.052 RESID 83 (E): N 120.249 120.249 121.449 -1.200 RESID 83 (E): HA 4.056 4.056 4.050 0.006 RESID 83 (E): CA 58.801 58.801 59.055 -0.254 RESID 83 (E): CB 29.315 29.315 29.656 -0.341 RESID 83 (E): H 8.776 8.776 8.713 0.063 RESID 84 (Q): N 119.958 119.958 118.683 1.275 RESID 84 (Q): HA 3.985 3.985 4.088 -0.103 RESID 84 (Q): CA 57.908 57.908 58.440 -0.532 RESID 84 (Q): CB 28.390 28.390 28.444 -0.054 RESID 84 (Q): H 8.037 8.037 7.564 0.473 RESID 85 (F): N 121.733 121.733 120.813 0.920 RESID 85 (F): HA 4.305 4.305 4.101 0.204 RESID 85 (F): CA 60.256 60.256 61.280 -1.024 RESID 85 (F): CB 38.716 38.716 38.951 -0.235 RESID 85 (F): H 8.652 8.652 7.991 0.661 RESID 86 (A): N 121.811 121.811 122.448 -0.637 RESID 86 (A): HA 4.052 4.052 3.938 0.114 RESID 86 (A): CA 54.315 54.315 55.174 -0.859 RESID 86 (A): CB 18.074 18.074 18.085 -0.011 RESID 86 (A): H 8.209 8.209 8.155 0.054 RESID 87 (L): N 119.780 119.780 119.162 0.618 RESID 87 (L): HA 4.137 4.137 3.871 0.266 RESID 87 (L): CA 56.826 56.826 57.764 -0.938 RESID 87 (L): CB 41.605 41.605 41.625 -0.020 RESID 87 (L): H 7.877 7.877 8.249 -0.372 RESID 88 (A): N 122.593 122.593 121.693 0.900 RESID 88 (A): HA 4.052 4.052 3.979 0.073 RESID 88 (A): CA 54.021 54.021 54.808 -0.787 RESID 88 (A): CB 17.768 17.768 18.385 -0.617 RESID 88 (A): H 8.020 8.020 7.569 0.451 RESID 89 (L): N 120.028 120.028 118.796 1.232 RESID 89 (L): HA 4.052 4.052 3.859 0.193 RESID 89 (L): CA 56.502 56.502 57.739 -1.237 RESID 89 (L): CB 41.538 41.538 41.209 0.329 RESID 89 (L): H 8.021 8.021 7.892 0.129 RESID 90 (K): N 120.483 120.483 118.554 1.929 RESID 90 (K): HA 4.148 4.148 4.361 -0.213 RESID 90 (K): CA 57.557 57.557 58.448 -0.891 RESID 90 (K): CB 32.215 32.215 31.772 0.443 RESID 90 (K): H 7.896 7.896 8.374 -0.478 RESID 91 (M): N 119.156 119.156 120.997 -1.841 RESID 91 (M): HA 4.291 4.291 4.063 0.228 RESID 91 (M): CA 56.541 56.541 59.221 -2.680 RESID 91 (M): H 8.320 8.320 7.827 0.493 RESID 92 (S): N 116.382 116.382 115.936 0.446 RESID 92 (S): HA 4.291 4.291 4.160 0.131 RESID 92 (S): CA 59.584 59.584 61.955 -2.371 RESID 92 (S): CB 63.074 63.074 62.825 0.249 RESID 92 (S): H 8.297 8.297 7.885 0.412 RESID 93 (E): N 122.202 122.202 121.332 0.870 RESID 93 (E): HA 4.135 4.135 4.012 0.123 RESID 93 (E): CA 57.508 57.508 59.130 -1.622 RESID 93 (E): CB 29.613 29.613 29.376 0.237 RESID 93 (E): H 8.313 8.313 7.676 0.637 RESID 94 (Q): N 119.546 119.546 117.408 2.138 RESID 94 (Q): HA 4.135 4.135 4.126 0.009 RESID 94 (Q): CA 56.877 56.877 57.993 -1.117 RESID 94 (Q): CB 28.826 28.826 28.599 0.227 RESID 94 (Q): H 8.177 8.177 7.661 0.516 RESID 95 (E): N 121.030 121.030 116.649 4.381 RESID 95 (E): HA 4.066 4.066 4.270 -0.204 RESID 95 (E): CA 57.161 57.161 56.591 0.570 RESID 95 (E): CB 29.906 29.906 30.152 -0.246 RESID 95 (E): H 8.281 8.281 7.798 0.483 RESID 96 (A): N 123.530 123.530 118.515 5.015 RESID 96 (A): HA 4.183 4.183 3.962 0.221 RESID 96 (A): CA 52.759 52.759 53.761 -1.002 RESID 96 (A): CB 18.405 18.405 17.947 0.458 RESID 96 (A): H 8.242 8.242 8.238 0.004 RESID 97 (R): N 119.624 119.624 115.624 4.000 RESID 97 (R): HA 4.209 4.209 4.521 -0.312 RESID 97 (R): CA 56.469 56.469 55.143 1.326 RESID 97 (R): CB 30.641 30.641 31.949 -1.308 RESID 97 (R): H 8.131 8.131 7.791 0.340 RESID 98 (E): N 121.837 121.837 118.690 3.147 RESID 98 (E): HA 4.177 4.177 4.118 0.059 RESID 98 (E): CA 56.531 56.531 56.741 -0.210 RESID 98 (E): CB 29.665 29.665 30.139 -0.474 RESID 98 (E): H 8.374 8.374 8.487 -0.113 RESID 99 (V): N 121.265 121.265 123.439 -2.174 RESID 99 (V): HA 3.974 3.974 4.002 -0.028 RESID 99 (V): CA 62.503 62.503 62.428 0.075 RESID 99 (V): CB 32.457 32.457 32.511 -0.054 RESID 99 (V): H 8.261 8.261 8.381 -0.120 RESID 100 (N): N 122.280 122.280 121.833 0.447 RESID 100 (N): HA 4.718 4.718 4.684 0.034 RESID 100 (N): CA 53.117 53.117 53.458 -0.341 RESID 100 (N): CB 38.768 38.768 39.124 -0.356 RESID 100 (N): H 8.639 8.639 8.506 0.133 RESID 101 (S): N 117.046 117.046 120.285 -3.239 RESID 101 (S): HA 4.349 4.349 4.116 0.233 RESID 101 (S): CA 58.970 58.970 61.850 -2.880 RESID 101 (S): CB 63.397 63.397 63.199 0.198 RESID 101 (S): H 8.542 8.542 8.769 -0.227 RESID 102 (Q): N 122.514 122.514 119.186 3.328 RESID 102 (Q): HA 4.203 4.203 4.181 0.022 RESID 102 (Q): CA 57.170 57.170 59.419 -2.249 RESID 102 (Q): CB 28.389 28.389 27.733 0.656 RESID 102 (Q): H 8.594 8.594 8.462 0.132 RESID 103 (E): N 120.874 120.874 120.485 0.389 RESID 103 (E): HA 4.093 4.093 4.034 0.059 RESID 103 (E): CA 57.993 57.993 59.268 -1.275 RESID 103 (E): CB 29.489 29.489 28.974 0.514 RESID 103 (E): H 8.496 8.496 8.319 0.177 RESID 104 (E): N 120.874 120.874 119.037 1.837 RESID 104 (E): HA 4.122 4.122 3.980 0.142 RESID 104 (E): CA 57.847 57.847 59.632 -1.785 RESID 104 (E): CB 29.643 29.643 29.635 0.008 RESID 104 (E): H 8.379 8.379 7.847 0.532 RESID 105 (E): N 121.421 121.421 119.496 1.925 RESID 105 (E): HA 4.121 4.121 4.018 0.103 RESID 105 (E): CA 58.082 58.082 59.362 -1.280 RESID 105 (E): H 8.437 8.437 8.405 0.032 RESID 106 (E): N 120.640 120.640 120.113 0.527 RESID 106 (E): HA 4.004 4.004 3.987 0.017 RESID 106 (E): CA 58.675 58.675 59.535 -0.860 RESID 106 (E): CB 29.321 29.321 29.692 -0.371 RESID 106 (E): H 8.463 8.463 8.408 0.055 RESID 107 (E): N 120.249 120.249 120.016 0.233 RESID 107 (E): HA 4.045 4.045 4.007 0.038 RESID 107 (E): CA 59.002 59.002 59.289 -0.287 RESID 107 (E): CB 29.036 29.036 29.173 -0.137 RESID 107 (E): H 8.385 8.385 7.836 0.549 RESID 108 (E): N 120.902 120.902 119.252 1.650 RESID 108 (E): HA 4.128 4.128 4.089 0.039 RESID 108 (E): CA 58.402 58.402 59.028 -0.626 RESID 108 (E): CB 28.820 28.820 29.409 -0.589 RESID 108 (E): H 8.125 8.125 7.750 0.375 RESID 109 (L): N 120.327 120.327 120.907 -0.580 RESID 109 (L): HA 3.994 3.994 4.032 -0.038 RESID 109 (L): CA 57.460 57.460 57.753 -0.293 RESID 109 (L): CB 41.485 41.485 41.753 -0.268 RESID 109 (L): H 8.085 8.085 8.314 -0.229 RESID 110 (L): N 121.108 121.108 120.136 0.972 RESID 110 (L): HA 4.155 4.155 3.986 0.169 RESID 110 (L): CA 57.197 57.197 57.993 -0.796 RESID 110 (L): CB 41.472 41.472 40.862 0.610 RESID 110 (L): H 7.948 7.948 8.302 -0.354 RESID 111 (R): N 119.390 119.390 119.209 0.181 RESID 111 (R): HA 3.902 3.902 3.923 -0.021 RESID 111 (R): CA 59.013 59.013 59.124 -0.111 RESID 111 (R): CB 29.965 29.965 29.894 0.071 RESID 111 (R): H 8.111 8.111 8.071 0.040 RESID 112 (K): N 120.418 120.418 119.511 0.907 RESID 112 (K): HA 4.059 4.059 4.006 0.053 RESID 112 (K): CA 58.715 58.715 59.655 -0.940 RESID 112 (K): CB 32.443 32.443 32.370 0.073 RESID 112 (K): H 8.273 8.273 7.878 0.395 RESID 113 (A): N 122.758 122.758 121.959 0.799 RESID 113 (A): HA 4.169 4.169 3.971 0.198 RESID 113 (A): CA 54.293 54.293 55.327 -1.034 RESID 113 (A): CB 18.053 18.053 18.333 -0.280 RESID 113 (A): H 7.978 7.978 7.796 0.182 RESID 114 (I): N 120.171 120.171 119.210 0.961 RESID 114 (I): HA 3.766 3.766 3.879 -0.113 RESID 114 (I): CA 63.420 63.420 62.432 0.988 RESID 114 (I): CB 38.078 38.078 36.356 1.722 RESID 114 (I): H 8.229 8.229 7.696 0.533 RESID 115 (A): N 123.999 123.999 122.592 1.407 RESID 115 (A): HA 4.107 4.107 3.974 0.133 RESID 115 (A): CA 54.321 54.321 55.602 -1.281 RESID 115 (A): CB 18.054 18.054 18.122 -0.067 RESID 115 (A): H 8.072 8.072 8.285 -0.213 RESID 116 (E): N 118.140 118.140 118.129 0.011 RESID 116 (E): HA 4.120 4.120 4.015 0.105 RESID 116 (E): CA 57.776 57.776 58.962 -1.186 RESID 116 (E): CB 29.311 29.311 29.396 -0.085 RESID 116 (E): H 8.313 8.313 8.403 -0.090 RESID 117 (S): N 115.640 115.640 115.117 0.523 RESID 117 (S): HA 4.291 4.291 4.271 0.020 RESID 117 (S): CA 59.647 59.647 60.950 -1.302 RESID 117 (S): CB 63.022 63.022 62.917 0.105 RESID 117 (S): H 8.040 8.040 7.927 0.113 RESID 118 (L): N 122.593 122.593 120.346 2.247 RESID 118 (L): HA 4.224 4.224 4.106 0.118 RESID 118 (L): CA 55.875 55.875 57.077 -1.202 RESID 118 (L): CB 41.794 41.794 42.098 -0.304 RESID 118 (L): H 7.968 7.968 7.720 0.248 RESID 119 (N): N 117.828 117.828 114.474 3.354 RESID 119 (N): HA 4.634 4.634 4.745 -0.111 RESID 119 (N): CA 53.533 53.533 53.568 -0.035 RESID 119 (N): CB 38.545 38.545 39.191 -0.647 RESID 119 (N): H 8.183 8.183 7.823 0.360 RESID 120 (S): N 115.484 115.484 116.570 -1.086 RESID 120 (S): HA 4.332 4.332 4.454 -0.122 RESID 120 (S): CA 58.417 58.417 58.889 -0.472 RESID 120 (S): CB 63.386 63.386 64.306 -0.921 RESID 120 (S): H 8.183 8.183 7.703 0.480 RESID 121 (C): N 123.139 123.139 122.807 0.332 RESID 121 (C): CA 55.898 55.898 58.337 -2.439 RESID 121 (C): CB 30.564 30.564 28.485 2.079 RESID 121 (C): H 8.450 8.450 8.289 0.161 RESID 124 (S): N 116.031 116.031 117.498 -1.467 RESID 124 (S): HA 4.311 4.311 4.424 -0.113 RESID 124 (S): CA 58.360 58.360 58.408 -0.048 RESID 124 (S): CB 63.486 63.486 63.821 -0.335 RESID 124 (S): H 8.587 8.587 8.277 0.310 RESID 125 (D): N 122.514 122.514 122.911 -0.397 RESID 125 (D): HA 4.555 4.555 4.527 0.028 RESID 125 (D): CA 54.016 54.016 54.312 -0.296 RESID 125 (D): CB 40.864 40.864 42.151 -1.287 RESID 125 (D): H 8.424 8.424 8.387 0.037 RESID 126 (A): N 124.858 124.858 128.626 -3.768 RESID 126 (A): HA 4.223 4.223 4.098 0.125 RESID 126 (A): CA 52.755 52.755 54.115 -1.360 RESID 126 (A): CB 18.695 18.695 19.098 -0.403 RESID 126 (A): H 8.398 8.398 8.608 -0.210 RESID 127 (S): N 114.781 114.781 113.943 0.838 RESID 127 (S): HA 4.296 4.296 4.360 -0.064 RESID 127 (S): CA 58.476 58.476 58.707 -0.231 RESID 127 (S): CB 63.408 63.408 63.801 -0.393 RESID 127 (S): H 8.398 8.398 8.447 -0.049 RESID 128 (A): N 125.639 125.639 120.590 5.049 RESID 128 (A): HA 4.286 4.286 4.096 0.190 RESID 128 (A): CA 52.412 52.412 53.163 -0.751 RESID 128 (A): CB 19.000 19.000 17.451 1.549 RESID 128 (A): H 8.261 8.261 7.283 0.978 RESID 129 (T): N 113.687 113.687 115.112 -1.425 RESID 129 (T): HA 4.223 4.223 4.312 -0.089 RESID 129 (T): CA 61.793 61.793 62.448 -0.655 RESID 129 (T): CB 69.378 69.378 69.538 -0.160 RESID 129 (T): H 8.196 8.196 7.618 0.578 RESID 130 (R): N 124.467 124.467 126.646 -2.179 RESID 130 (R): HA 4.373 4.373 4.311 0.062 RESID 130 (R): CA 55.568 55.568 56.452 -0.884 RESID 130 (R): CB 30.647 30.647 30.655 -0.008 RESID 130 (R): H 8.450 8.450 8.582 -0.132 N HA C CA CB H RESID -1 (G): 2.190 ----- ----- 0.709 ----- 0.849 RESID 75 (K): 2.673 -0.029 ----- -0.516 -0.888 0.536 RESID 76 (I): 1.063 -0.043 ----- 1.681 1.295 0.871 RESID 77 (A): -4.431 -0.330 ----- 1.084 -0.450 0.022 RESID 78 (Q): -4.410 -0.132 ----- 0.323 -0.744 -0.137 RESID 79 (M): -2.596 -0.066 ----- 0.468 0.895 -0.052 RESID 83 (E): -1.200 0.006 ----- -0.254 -0.341 0.063 RESID 84 (Q): 1.275 -0.103 ----- -0.532 -0.054 0.473 RESID 85 (F): 0.920 0.204 ----- -1.024 -0.235 0.661 RESID 86 (A): -0.637 0.114 ----- -0.859 -0.011 0.054 RESID 87 (L): 0.618 0.266 ----- -0.938 -0.020 -0.372 RESID 88 (A): 0.900 0.073 ----- -0.787 -0.617 0.451 RESID 89 (L): 1.232 0.193 ----- -1.237 0.329 0.129 RESID 90 (K): 1.929 -0.213 ----- -0.891 0.443 -0.478 RESID 91 (M): -1.841 0.228 ----- -2.680 ----- 0.493 RESID 92 (S): 0.446 0.131 ----- -2.371 0.249 0.412 RESID 93 (E): 0.870 0.123 ----- -1.622 0.237 0.637 RESID 94 (Q): 2.138 0.009 ----- -1.117 0.227 0.516 RESID 95 (E): 4.381 -0.204 ----- 0.570 -0.246 0.483 RESID 96 (A): 5.015 0.221 ----- -1.002 0.458 0.004 RESID 97 (R): 4.000 -0.312 ----- 1.326 -1.308 0.340 RESID 98 (E): 3.147 0.059 ----- -0.210 -0.474 -0.113 RESID 99 (V): -2.174 -0.028 ----- 0.075 -0.054 -0.120 RESID 100 (N): 0.447 0.034 ----- -0.341 -0.356 0.133 RESID 101 (S): -3.239 0.233 ----- -2.880 0.198 -0.227 RESID 102 (Q): 3.328 0.022 ----- -2.249 0.656 0.132 RESID 103 (E): 0.389 0.059 ----- -1.275 0.514 0.177 RESID 104 (E): 1.837 0.142 ----- -1.785 0.008 0.532 RESID 105 (E): 1.925 0.103 ----- -1.280 ----- 0.032 RESID 106 (E): 0.527 0.017 ----- -0.860 -0.371 0.055 RESID 107 (E): 0.233 0.038 ----- -0.287 -0.137 0.549 RESID 108 (E): 1.650 0.039 ----- -0.626 -0.589 0.375 RESID 109 (L): -0.580 -0.038 ----- -0.293 -0.268 -0.229 RESID 110 (L): 0.972 0.169 ----- -0.796 0.610 -0.354 RESID 111 (R): 0.181 -0.021 ----- -0.111 0.071 0.040 RESID 112 (K): 0.907 0.053 ----- -0.940 0.073 0.395 RESID 113 (A): 0.799 0.198 ----- -1.034 -0.280 0.182 RESID 114 (I): 0.961 -0.113 ----- 0.988 1.722 0.533 RESID 115 (A): 1.407 0.133 ----- -1.281 -0.067 -0.213 RESID 116 (E): 0.011 0.105 ----- -1.186 -0.085 -0.090 RESID 117 (S): 0.523 0.020 ----- -1.302 0.105 0.113 RESID 118 (L): 2.247 0.118 ----- -1.202 -0.304 0.248 RESID 119 (N): 3.354 -0.111 ----- -0.035 -0.647 0.360 RESID 120 (S): -1.086 -0.122 ----- -0.472 -0.921 0.480 RESID 121 (C): 0.332 ----- ----- -2.439 2.079 0.161 RESID 124 (S): -1.467 -0.113 ----- -0.048 -0.335 0.310 RESID 125 (D): -0.397 0.028 ----- -0.296 -1.287 0.037 RESID 126 (A): -3.768 0.125 ----- -1.360 -0.403 -0.210 RESID 127 (S): 0.838 -0.064 ----- -0.231 -0.393 -0.049 RESID 128 (A): 5.049 0.190 ----- -0.751 1.549 0.978 RESID 129 (T): -1.425 -0.089 ----- -0.655 -0.160 0.578 RESID 130 (R): -2.179 0.062 ----- -0.884 -0.008 -0.132 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 53 Average Difference: -0.615 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 53 Average Difference: -0.021 +/- 0.143 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 53 Average Difference: 0.682 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.720 ppm Count: 50 Average Difference: -0.031 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 53 Average Difference: -0.201 +/- 0.335 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 125.110 -2.439 RESID -2 (L): HA 4.278 4.278 4.523 -0.245 RESID -2 (L): CA 55.285 55.285 54.947 0.338 RESID -2 (L): CB 41.838 41.838 43.475 -1.637 RESID -2 (L): H 8.698 8.698 8.195 0.503 RESID -1 (G): N 109.817 109.817 113.148 -3.331 RESID -1 (G): CA 45.098 45.098 44.250 0.848 RESID -1 (G): H 8.535 8.535 8.227 0.308 RESID 75 (K): N 122.983 122.983 119.392 3.591 RESID 75 (K): HA 4.216 4.216 4.354 -0.138 RESID 75 (K): CA 56.371 56.371 55.641 0.730 RESID 75 (K): CB 32.488 32.488 32.934 -0.446 RESID 75 (K): H 8.411 8.411 7.896 0.515 RESID 76 (I): N 122.749 122.749 121.788 0.961 RESID 76 (I): HA 4.059 4.059 4.023 0.036 RESID 76 (I): CA 61.181 61.181 61.218 -0.037 RESID 76 (I): CB 38.371 38.371 38.146 0.225 RESID 76 (I): H 8.242 8.242 7.383 0.859 RESID 77 (A): N 127.358 127.358 130.848 -3.490 RESID 77 (A): HA 4.183 4.183 4.314 -0.131 RESID 77 (A): CA 52.609 52.609 51.665 0.944 RESID 77 (A): CB 18.812 18.812 19.410 -0.598 RESID 77 (A): H 8.463 8.463 8.173 0.290 RESID 78 (Q): N 119.077 119.077 120.626 -1.549 RESID 78 (Q): HA 4.214 4.214 4.210 0.004 RESID 78 (Q): CA 55.596 55.596 56.099 -0.503 RESID 78 (Q): CB 29.016 29.016 29.181 -0.165 RESID 78 (Q): H 8.359 8.359 8.379 -0.020 RESID 79 (M): N 121.781 121.781 123.226 -1.445 RESID 79 (M): HA 4.450 4.450 4.575 -0.125 RESID 79 (M): CA 55.906 55.906 55.360 0.546 RESID 79 (M): CB 34.019 34.019 33.196 0.823 RESID 79 (M): H 8.360 8.360 8.267 0.093 RESID 83 (E): N 120.249 120.249 121.342 -1.093 RESID 83 (E): HA 4.056 4.056 4.033 0.023 RESID 83 (E): CA 58.801 58.801 59.138 -0.337 RESID 83 (E): CB 29.315 29.315 29.837 -0.522 RESID 83 (E): H 8.776 8.776 8.617 0.159 RESID 84 (Q): N 119.958 119.958 118.766 1.192 RESID 84 (Q): HA 3.985 3.985 4.080 -0.095 RESID 84 (Q): CA 57.908 57.908 58.535 -0.627 RESID 84 (Q): CB 28.390 28.390 28.428 -0.038 RESID 84 (Q): H 8.037 8.037 7.861 0.176 RESID 85 (F): N 121.733 121.733 121.292 0.441 RESID 85 (F): HA 4.305 4.305 4.210 0.095 RESID 85 (F): CA 60.256 60.256 61.057 -0.801 RESID 85 (F): CB 38.716 38.716 39.041 -0.325 RESID 85 (F): H 8.652 8.652 8.829 -0.177 RESID 86 (A): N 121.811 121.811 122.135 -0.324 RESID 86 (A): HA 4.052 4.052 3.881 0.171 RESID 86 (A): CA 54.315 54.315 55.065 -0.750 RESID 86 (A): CB 18.074 18.074 18.143 -0.069 RESID 86 (A): H 8.209 8.209 8.261 -0.052 RESID 87 (L): N 119.780 119.780 119.011 0.769 RESID 87 (L): HA 4.137 4.137 3.872 0.265 RESID 87 (L): CA 56.826 56.826 57.560 -0.735 RESID 87 (L): CB 41.605 41.605 41.593 0.012 RESID 87 (L): H 7.877 7.877 8.009 -0.132 RESID 88 (A): N 122.593 122.593 122.211 0.382 RESID 88 (A): HA 4.052 4.052 3.978 0.074 RESID 88 (A): CA 54.021 54.021 54.809 -0.788 RESID 88 (A): CB 17.768 17.768 18.270 -0.502 RESID 88 (A): H 8.020 8.020 7.970 0.050 RESID 89 (L): N 120.028 120.028 118.496 1.532 RESID 89 (L): HA 4.052 4.052 3.822 0.230 RESID 89 (L): CA 56.502 56.502 57.202 -0.700 RESID 89 (L): CB 41.538 41.538 41.391 0.147 RESID 89 (L): H 8.021 8.021 7.537 0.484 RESID 90 (K): N 120.483 120.483 119.553 0.930 RESID 90 (K): HA 4.148 4.148 3.962 0.186 RESID 90 (K): CA 57.557 57.557 59.530 -1.973 RESID 90 (K): CB 32.215 32.215 32.380 -0.165 RESID 90 (K): H 7.896 7.896 7.679 0.217 RESID 91 (M): N 119.156 119.156 118.408 0.748 RESID 91 (M): HA 4.291 4.291 4.056 0.235 RESID 91 (M): CA 56.541 56.541 59.091 -2.550 RESID 91 (M): H 8.320 8.320 8.218 0.102 RESID 92 (S): N 116.382 116.382 114.816 1.566 RESID 92 (S): HA 4.291 4.291 4.108 0.183 RESID 92 (S): CA 59.584 59.584 61.853 -2.269 RESID 92 (S): CB 63.074 63.074 62.551 0.523 RESID 92 (S): H 8.297 8.297 7.893 0.404 RESID 93 (E): N 122.202 122.202 120.861 1.341 RESID 93 (E): HA 4.135 4.135 4.088 0.047 RESID 93 (E): CA 57.508 57.508 58.546 -1.038 RESID 93 (E): CB 29.613 29.613 29.121 0.492 RESID 93 (E): H 8.313 8.313 7.582 0.731 RESID 94 (Q): N 119.546 119.546 117.692 1.854 RESID 94 (Q): HA 4.135 4.135 4.164 -0.029 RESID 94 (Q): CA 56.877 56.877 57.729 -0.852 RESID 94 (Q): CB 28.826 28.826 27.957 0.869 RESID 94 (Q): H 8.177 8.177 7.810 0.367 RESID 95 (E): N 121.030 121.030 116.741 4.289 RESID 95 (E): HA 4.066 4.066 4.212 -0.146 RESID 95 (E): CA 57.161 57.161 56.514 0.647 RESID 95 (E): CB 29.906 29.906 29.565 0.341 RESID 95 (E): H 8.281 8.281 7.497 0.784 RESID 96 (A): N 123.530 123.530 119.746 3.784 RESID 96 (A): HA 4.183 4.183 4.091 0.092 RESID 96 (A): CA 52.759 52.759 52.822 -0.063 RESID 96 (A): CB 18.405 18.405 17.075 1.330 RESID 96 (A): H 8.242 8.242 7.681 0.561 RESID 97 (R): N 119.624 119.624 118.911 0.713 RESID 97 (R): HA 4.209 4.209 4.080 0.129 RESID 97 (R): CA 56.469 56.469 56.463 0.006 RESID 97 (R): CB 30.641 30.641 28.634 2.007 RESID 97 (R): H 8.131 8.131 8.232 -0.101 RESID 98 (E): N 121.837 121.837 119.393 2.444 RESID 98 (E): HA 4.177 4.177 3.980 0.197 RESID 98 (E): CA 56.531 56.531 57.370 -0.839 RESID 98 (E): CB 29.665 29.665 28.979 0.686 RESID 98 (E): H 8.374 8.374 8.506 -0.132 RESID 99 (V): N 121.265 121.265 116.040 5.225 RESID 99 (V): HA 3.974 3.974 4.046 -0.072 RESID 99 (V): CA 62.503 62.503 61.279 1.224 RESID 99 (V): CB 32.457 32.457 32.375 0.082 RESID 99 (V): H 8.261 8.261 7.554 0.707 RESID 100 (N): N 122.280 122.280 123.539 -1.259 RESID 100 (N): HA 4.718 4.718 4.743 -0.025 RESID 100 (N): CA 53.117 53.117 53.237 -0.120 RESID 100 (N): CB 38.768 38.768 38.954 -0.186 RESID 100 (N): H 8.639 8.639 8.743 -0.104 RESID 101 (S): N 117.046 117.046 120.400 -3.354 RESID 101 (S): HA 4.349 4.349 4.325 0.024 RESID 101 (S): CA 58.970 58.970 61.871 -2.901 RESID 101 (S): CB 63.397 63.397 63.197 0.200 RESID 101 (S): H 8.542 8.542 8.959 -0.417 RESID 102 (Q): N 122.514 122.514 119.262 3.252 RESID 102 (Q): HA 4.203 4.203 4.135 0.068 RESID 102 (Q): CA 57.170 57.170 59.198 -2.028 RESID 102 (Q): CB 28.389 28.389 28.364 0.025 RESID 102 (Q): H 8.594 8.594 8.578 0.016 RESID 103 (E): N 120.874 120.874 119.927 0.947 RESID 103 (E): HA 4.093 4.093 4.018 0.075 RESID 103 (E): CA 57.993 57.993 59.447 -1.454 RESID 103 (E): CB 29.489 29.489 29.256 0.233 RESID 103 (E): H 8.496 8.496 8.543 -0.047 RESID 104 (E): N 120.874 120.874 119.277 1.597 RESID 104 (E): HA 4.122 4.122 4.016 0.106 RESID 104 (E): CA 57.847 57.847 59.171 -1.324 RESID 104 (E): CB 29.643 29.643 29.592 0.051 RESID 104 (E): H 8.379 8.379 7.889 0.490 RESID 105 (E): N 121.421 121.421 119.905 1.516 RESID 105 (E): HA 4.121 4.121 4.036 0.085 RESID 105 (E): CA 58.082 58.082 59.277 -1.195 RESID 105 (E): H 8.437 8.437 7.822 0.615 RESID 106 (E): N 120.640 120.640 118.539 2.101 RESID 106 (E): HA 4.004 4.004 4.017 -0.013 RESID 106 (E): CA 58.675 58.675 59.282 -0.607 RESID 106 (E): CB 29.321 29.321 29.313 0.008 RESID 106 (E): H 8.463 8.463 7.795 0.668 RESID 107 (E): N 120.249 120.249 120.297 -0.048 RESID 107 (E): HA 4.045 4.045 3.988 0.057 RESID 107 (E): CA 59.002 59.002 59.634 -0.632 RESID 107 (E): CB 29.036 29.036 29.599 -0.563 RESID 107 (E): H 8.385 8.385 8.192 0.193 RESID 108 (E): N 120.902 120.902 118.742 2.160 RESID 108 (E): HA 4.128 4.128 4.097 0.031 RESID 108 (E): CA 58.402 58.402 59.129 -0.727 RESID 108 (E): CB 28.820 28.820 29.368 -0.548 RESID 108 (E): H 8.125 8.125 8.137 -0.012 RESID 109 (L): N 120.327 120.327 121.275 -0.948 RESID 109 (L): HA 3.994 3.994 3.950 0.044 RESID 109 (L): CA 57.460 57.460 57.892 -0.432 RESID 109 (L): CB 41.485 41.485 41.766 -0.281 RESID 109 (L): H 8.085 8.085 7.921 0.164 RESID 110 (L): N 121.108 121.108 118.959 2.149 RESID 110 (L): HA 4.155 4.155 3.904 0.251 RESID 110 (L): CA 57.197 57.197 57.968 -0.771 RESID 110 (L): CB 41.472 41.472 41.389 0.083 RESID 110 (L): H 7.948 7.948 8.275 -0.327 RESID 111 (R): N 119.390 119.390 119.847 -0.457 RESID 111 (R): HA 3.902 3.902 3.920 -0.018 RESID 111 (R): CA 59.013 59.013 59.910 -0.897 RESID 111 (R): CB 29.965 29.965 30.027 -0.062 RESID 111 (R): H 8.111 8.111 8.416 -0.305 RESID 112 (K): N 120.418 120.418 119.020 1.398 RESID 112 (K): HA 4.059 4.059 4.013 0.046 RESID 112 (K): CA 58.715 58.715 59.325 -0.610 RESID 112 (K): CB 32.443 32.443 32.281 0.162 RESID 112 (K): H 8.273 8.273 7.889 0.384 RESID 113 (A): N 122.758 122.758 123.208 -0.450 RESID 113 (A): HA 4.169 4.169 4.121 0.048 RESID 113 (A): CA 54.293 54.293 54.954 -0.661 RESID 113 (A): CB 18.053 18.053 18.437 -0.384 RESID 113 (A): H 7.978 7.978 7.721 0.257 RESID 114 (I): N 120.171 120.171 119.613 0.558 RESID 114 (I): HA 3.766 3.766 3.712 0.054 RESID 114 (I): CA 63.420 63.420 65.147 -1.728 RESID 114 (I): CB 38.078 38.078 37.852 0.226 RESID 114 (I): H 8.229 8.229 8.163 0.066 RESID 115 (A): N 123.999 123.999 121.947 2.052 RESID 115 (A): HA 4.107 4.107 3.914 0.193 RESID 115 (A): CA 54.321 54.321 55.449 -1.128 RESID 115 (A): CB 18.054 18.054 17.964 0.090 RESID 115 (A): H 8.072 8.072 7.928 0.144 RESID 116 (E): N 118.140 118.140 118.546 -0.406 RESID 116 (E): HA 4.120 4.120 3.989 0.131 RESID 116 (E): CA 57.776 57.776 59.374 -1.598 RESID 116 (E): CB 29.311 29.311 29.752 -0.441 RESID 116 (E): H 8.313 8.313 8.375 -0.062 RESID 117 (S): N 115.640 115.640 115.720 -0.080 RESID 117 (S): HA 4.291 4.291 4.193 0.098 RESID 117 (S): CA 59.647 59.647 61.325 -1.678 RESID 117 (S): CB 63.022 63.022 63.120 -0.098 RESID 117 (S): H 8.040 8.040 8.133 -0.093 RESID 118 (L): N 122.593 122.593 119.695 2.898 RESID 118 (L): HA 4.224 4.224 4.127 0.097 RESID 118 (L): CA 55.875 55.875 56.793 -0.918 RESID 118 (L): CB 41.794 41.794 42.070 -0.276 RESID 118 (L): H 7.968 7.968 7.799 0.169 RESID 119 (N): N 117.828 117.828 114.628 3.200 RESID 119 (N): HA 4.634 4.634 4.725 -0.091 RESID 119 (N): CA 53.533 53.533 53.689 -0.156 RESID 119 (N): CB 38.545 38.545 38.869 -0.324 RESID 119 (N): H 8.183 8.183 7.773 0.410 RESID 120 (S): N 115.484 115.484 116.254 -0.770 RESID 120 (S): HA 4.332 4.332 4.465 -0.133 RESID 120 (S): CA 58.417 58.417 58.428 -0.012 RESID 120 (S): CB 63.386 63.386 64.239 -0.853 RESID 120 (S): H 8.183 8.183 7.631 0.552 RESID 121 (C): N 123.139 123.139 124.494 -1.355 RESID 121 (C): CA 55.898 55.898 58.564 -2.666 RESID 121 (C): CB 30.564 30.564 28.935 1.629 RESID 121 (C): H 8.450 8.450 8.268 0.182 RESID 124 (S): N 116.031 116.031 119.023 -2.992 RESID 124 (S): HA 4.311 4.311 4.384 -0.073 RESID 124 (S): CA 58.360 58.360 58.058 0.302 RESID 124 (S): CB 63.486 63.486 63.983 -0.497 RESID 124 (S): H 8.587 8.587 8.323 0.264 RESID 125 (D): N 122.514 122.514 120.136 2.378 RESID 125 (D): HA 4.555 4.555 4.629 -0.074 RESID 125 (D): CA 54.016 54.016 53.954 0.062 RESID 125 (D): CB 40.864 40.864 41.203 -0.339 RESID 125 (D): H 8.424 8.424 8.336 0.088 RESID 126 (A): N 124.858 124.858 127.650 -2.792 RESID 126 (A): HA 4.223 4.223 4.118 0.105 RESID 126 (A): CA 52.755 52.755 53.868 -1.113 RESID 126 (A): CB 18.695 18.695 18.855 -0.160 RESID 126 (A): H 8.398 8.398 8.565 -0.167 RESID 127 (S): N 114.781 114.781 113.918 0.863 RESID 127 (S): HA 4.296 4.296 4.352 -0.056 RESID 127 (S): CA 58.476 58.476 58.478 -0.002 RESID 127 (S): CB 63.408 63.408 63.376 0.032 RESID 127 (S): H 8.398 8.398 8.040 0.358 RESID 128 (A): N 125.639 125.639 120.070 5.569 RESID 128 (A): HA 4.286 4.286 4.314 -0.028 RESID 128 (A): CA 52.412 52.412 52.630 -0.218 RESID 128 (A): CB 19.000 19.000 17.077 1.923 RESID 128 (A): H 8.261 8.261 7.408 0.853 RESID 129 (T): N 113.687 113.687 113.811 -0.124 RESID 129 (T): HA 4.223 4.223 4.219 0.004 RESID 129 (T): CA 61.793 61.793 62.709 -0.916 RESID 129 (T): CB 69.378 69.378 69.299 0.079 RESID 129 (T): H 8.196 8.196 7.695 0.501 RESID 130 (R): N 124.467 124.467 126.055 -1.588 RESID 130 (R): HA 4.373 4.373 4.293 0.080 RESID 130 (R): CA 55.568 55.568 56.539 -0.971 RESID 130 (R): CB 30.647 30.647 30.470 0.177 RESID 130 (R): H 8.450 8.450 8.531 -0.081 N HA C CA CB H RESID -1 (G): -3.331 ----- ----- 0.848 ----- 0.308 RESID 75 (K): 3.591 -0.138 ----- 0.730 -0.446 0.515 RESID 76 (I): 0.961 0.036 ----- -0.037 0.225 0.859 RESID 77 (A): -3.490 -0.131 ----- 0.944 -0.598 0.290 RESID 78 (Q): -1.549 0.004 ----- -0.503 -0.165 -0.020 RESID 79 (M): -1.445 -0.125 ----- 0.546 0.823 0.093 RESID 83 (E): -1.093 0.023 ----- -0.337 -0.522 0.159 RESID 84 (Q): 1.192 -0.095 ----- -0.627 -0.038 0.176 RESID 85 (F): 0.441 0.095 ----- -0.801 -0.325 -0.177 RESID 86 (A): -0.324 0.171 ----- -0.750 -0.069 -0.052 RESID 87 (L): 0.769 0.265 ----- -0.735 0.012 -0.132 RESID 88 (A): 0.382 0.074 ----- -0.788 -0.502 0.050 RESID 89 (L): 1.532 0.230 ----- -0.700 0.147 0.484 RESID 90 (K): 0.930 0.186 ----- -1.973 -0.165 0.217 RESID 91 (M): 0.748 0.235 ----- -2.550 ----- 0.102 RESID 92 (S): 1.566 0.183 ----- -2.269 0.523 0.404 RESID 93 (E): 1.341 0.047 ----- -1.038 0.492 0.731 RESID 94 (Q): 1.854 -0.029 ----- -0.852 0.869 0.367 RESID 95 (E): 4.289 -0.146 ----- 0.647 0.341 0.784 RESID 96 (A): 3.784 0.092 ----- -0.063 1.330 0.561 RESID 97 (R): 0.713 0.129 ----- 0.006 2.007 -0.101 RESID 98 (E): 2.444 0.197 ----- -0.839 0.686 -0.132 RESID 99 (V): 5.225 -0.072 ----- 1.224 0.082 0.707 RESID 100 (N): -1.259 -0.025 ----- -0.120 -0.186 -0.104 RESID 101 (S): -3.354 0.024 ----- -2.901 0.200 -0.417 RESID 102 (Q): 3.252 0.068 ----- -2.028 0.025 0.016 RESID 103 (E): 0.947 0.075 ----- -1.454 0.233 -0.047 RESID 104 (E): 1.597 0.106 ----- -1.324 0.051 0.490 RESID 105 (E): 1.516 0.085 ----- -1.195 ----- 0.615 RESID 106 (E): 2.101 -0.013 ----- -0.607 0.008 0.668 RESID 107 (E): -0.048 0.057 ----- -0.632 -0.563 0.193 RESID 108 (E): 2.160 0.031 ----- -0.727 -0.548 -0.012 RESID 109 (L): -0.948 0.044 ----- -0.432 -0.281 0.164 RESID 110 (L): 2.149 0.251 ----- -0.771 0.083 -0.327 RESID 111 (R): -0.457 -0.018 ----- -0.897 -0.062 -0.305 RESID 112 (K): 1.398 0.046 ----- -0.610 0.162 0.384 RESID 113 (A): -0.450 0.048 ----- -0.661 -0.384 0.257 RESID 114 (I): 0.558 0.054 ----- -1.728 0.226 0.066 RESID 115 (A): 2.052 0.193 ----- -1.128 0.090 0.144 RESID 116 (E): -0.406 0.131 ----- -1.598 -0.441 -0.062 RESID 117 (S): -0.080 0.098 ----- -1.678 -0.098 -0.093 RESID 118 (L): 2.898 0.097 ----- -0.918 -0.276 0.169 RESID 119 (N): 3.200 -0.091 ----- -0.156 -0.324 0.410 RESID 120 (S): -0.770 -0.133 ----- -0.012 -0.853 0.552 RESID 121 (C): -1.355 ----- ----- -2.666 1.629 0.182 RESID 124 (S): -2.992 -0.073 ----- 0.302 -0.497 0.264 RESID 125 (D): 2.378 -0.074 ----- 0.062 -0.339 0.088 RESID 126 (A): -2.792 0.105 ----- -1.113 -0.160 -0.167 RESID 127 (S): 0.863 -0.056 ----- -0.002 0.032 0.358 RESID 128 (A): 5.569 -0.028 ----- -0.218 1.923 0.853 RESID 129 (T): -0.124 0.004 ----- -0.916 0.079 0.501 RESID 130 (R): -1.588 0.080 ----- -0.971 0.177 -0.081 DATA CS_STAT_INFO N RMS: 2.205 ppm Count: 53 Average Difference: -0.644 +/- 2.129 ppm DATA CS_STAT_INFO HA RMS: 0.124 ppm Count: 53 Average Difference: -0.046 +/- 0.116 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 53 Average Difference: 0.692 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 0.653 ppm Count: 50 Average Difference: -0.060 +/- 0.657 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 53 Average Difference: -0.216 +/- 0.316 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 114.783 7.888 RESID -2 (L): HA 4.278 4.278 4.602 -0.324 RESID -2 (L): CA 55.285 55.285 55.717 -0.432 RESID -2 (L): CB 41.838 41.838 43.049 -1.211 RESID -2 (L): H 8.698 8.698 8.089 0.609 RESID -1 (G): N 109.817 109.817 106.051 3.766 RESID -1 (G): CA 45.098 45.098 44.379 0.719 RESID -1 (G): H 8.535 8.535 7.634 0.901 RESID 75 (K): N 122.983 122.983 120.505 2.478 RESID 75 (K): HA 4.216 4.216 4.217 -0.001 RESID 75 (K): CA 56.371 56.371 56.734 -0.363 RESID 75 (K): CB 32.488 32.488 33.411 -0.923 RESID 75 (K): H 8.411 8.411 7.791 0.620 RESID 76 (I): N 122.749 122.749 122.257 0.492 RESID 76 (I): HA 4.059 4.059 3.991 0.068 RESID 76 (I): CA 61.181 61.181 61.304 -0.123 RESID 76 (I): CB 38.371 38.371 38.192 0.179 RESID 76 (I): H 8.242 8.242 7.440 0.802 RESID 77 (A): N 127.358 127.358 130.983 -3.625 RESID 77 (A): HA 4.183 4.183 4.467 -0.284 RESID 77 (A): CA 52.609 52.609 51.789 0.820 RESID 77 (A): CB 18.812 18.812 19.679 -0.867 RESID 77 (A): H 8.463 8.463 8.371 0.092 RESID 78 (Q): N 119.077 119.077 121.640 -2.563 RESID 78 (Q): HA 4.214 4.214 4.430 -0.216 RESID 78 (Q): CA 55.596 55.596 54.990 0.606 RESID 78 (Q): CB 29.016 29.016 29.679 -0.663 RESID 78 (Q): H 8.359 8.359 8.473 -0.114 RESID 79 (M): N 121.781 121.781 122.577 -0.796 RESID 79 (M): HA 4.450 4.450 4.751 -0.301 RESID 79 (M): CA 55.906 55.906 55.461 0.445 RESID 79 (M): CB 34.019 34.019 33.266 0.753 RESID 79 (M): H 8.360 8.360 8.361 -0.001 RESID 83 (E): N 120.249 120.249 121.497 -1.248 RESID 83 (E): HA 4.056 4.056 4.110 -0.054 RESID 83 (E): CA 58.801 58.801 58.755 0.046 RESID 83 (E): CB 29.315 29.315 29.651 -0.336 RESID 83 (E): H 8.776 8.776 8.730 0.046 RESID 84 (Q): N 119.958 119.958 119.894 0.064 RESID 84 (Q): HA 3.985 3.985 4.077 -0.092 RESID 84 (Q): CA 57.908 57.908 58.842 -0.934 RESID 84 (Q): CB 28.390 28.390 28.674 -0.284 RESID 84 (Q): H 8.037 8.037 7.781 0.256 RESID 85 (F): N 121.733 121.733 120.631 1.102 RESID 85 (F): HA 4.305 4.305 4.204 0.101 RESID 85 (F): CA 60.256 60.256 61.114 -0.858 RESID 85 (F): CB 38.716 38.716 38.910 -0.194 RESID 85 (F): H 8.652 8.652 8.313 0.339 RESID 86 (A): N 121.811 121.811 121.790 0.021 RESID 86 (A): HA 4.052 4.052 3.848 0.204 RESID 86 (A): CA 54.315 54.315 54.914 -0.599 RESID 86 (A): CB 18.074 18.074 18.113 -0.039 RESID 86 (A): H 8.209 8.209 7.886 0.323 RESID 87 (L): N 119.780 119.780 120.232 -0.452 RESID 87 (L): HA 4.137 4.137 3.946 0.191 RESID 87 (L): CA 56.826 56.826 57.430 -0.604 RESID 87 (L): CB 41.605 41.605 41.394 0.211 RESID 87 (L): H 7.877 7.877 8.171 -0.294 RESID 88 (A): N 122.593 122.593 121.622 0.971 RESID 88 (A): HA 4.052 4.052 3.934 0.118 RESID 88 (A): CA 54.021 54.021 55.051 -1.030 RESID 88 (A): CB 17.768 17.768 18.025 -0.257 RESID 88 (A): H 8.020 8.020 8.103 -0.083 RESID 89 (L): N 120.028 120.028 118.940 1.088 RESID 89 (L): HA 4.052 4.052 3.763 0.289 RESID 89 (L): CA 56.502 56.502 57.610 -1.108 RESID 89 (L): CB 41.538 41.538 41.288 0.250 RESID 89 (L): H 8.021 8.021 7.433 0.588 RESID 90 (K): N 120.483 120.483 119.816 0.667 RESID 90 (K): HA 4.148 4.148 3.930 0.218 RESID 90 (K): CA 57.557 57.557 59.444 -1.887 RESID 90 (K): CB 32.215 32.215 32.413 -0.198 RESID 90 (K): H 7.896 7.896 7.747 0.149 RESID 91 (M): N 119.156 119.156 118.174 0.982 RESID 91 (M): HA 4.291 4.291 4.522 -0.231 RESID 91 (M): CA 56.541 56.541 57.273 -0.732 RESID 91 (M): H 8.320 8.320 8.186 0.134 RESID 92 (S): N 116.382 116.382 116.375 0.007 RESID 92 (S): HA 4.291 4.291 4.118 0.173 RESID 92 (S): CA 59.584 59.584 62.102 -2.518 RESID 92 (S): CB 63.074 63.074 62.864 0.210 RESID 92 (S): H 8.297 8.297 7.955 0.343 RESID 93 (E): N 122.202 122.202 120.857 1.345 RESID 93 (E): HA 4.135 4.135 4.060 0.075 RESID 93 (E): CA 57.508 57.508 59.049 -1.541 RESID 93 (E): CB 29.613 29.613 29.272 0.341 RESID 93 (E): H 8.313 8.313 7.655 0.658 RESID 94 (Q): N 119.546 119.546 118.807 0.739 RESID 94 (Q): HA 4.135 4.135 4.084 0.051 RESID 94 (Q): CA 56.877 56.877 58.369 -1.492 RESID 94 (Q): CB 28.826 28.826 28.914 -0.088 RESID 94 (Q): H 8.177 8.177 7.856 0.321 RESID 95 (E): N 121.030 121.030 116.603 4.427 RESID 95 (E): HA 4.066 4.066 4.318 -0.252 RESID 95 (E): CA 57.161 57.161 56.630 0.531 RESID 95 (E): CB 29.906 29.906 30.159 -0.253 RESID 95 (E): H 8.281 8.281 8.074 0.207 RESID 96 (A): N 123.530 123.530 121.886 1.644 RESID 96 (A): HA 4.183 4.183 3.945 0.238 RESID 96 (A): CA 52.759 52.759 53.603 -0.844 RESID 96 (A): CB 18.405 18.405 17.364 1.041 RESID 96 (A): H 8.242 8.242 7.668 0.574 RESID 97 (R): N 119.624 119.624 118.285 1.339 RESID 97 (R): HA 4.209 4.209 3.970 0.239 RESID 97 (R): CA 56.469 56.469 57.746 -1.277 RESID 97 (R): CB 30.641 30.641 28.816 1.825 RESID 97 (R): H 8.131 8.131 8.385 -0.254 RESID 98 (E): N 121.837 121.837 116.585 5.252 RESID 98 (E): HA 4.177 4.177 4.356 -0.179 RESID 98 (E): CA 56.531 56.531 56.443 0.088 RESID 98 (E): CB 29.665 29.665 31.064 -1.399 RESID 98 (E): H 8.374 8.374 8.125 0.249 RESID 99 (V): N 121.265 121.265 122.108 -0.843 RESID 99 (V): HA 3.974 3.974 4.136 -0.162 RESID 99 (V): CA 62.503 62.503 61.971 0.532 RESID 99 (V): CB 32.457 32.457 32.544 -0.087 RESID 99 (V): H 8.261 8.261 8.188 0.073 RESID 100 (N): N 122.280 122.280 123.793 -1.513 RESID 100 (N): HA 4.718 4.718 4.733 -0.015 RESID 100 (N): CA 53.117 53.117 53.551 -0.434 RESID 100 (N): CB 38.768 38.768 39.523 -0.755 RESID 100 (N): H 8.639 8.639 8.560 0.079 RESID 101 (S): N 117.046 117.046 121.588 -4.542 RESID 101 (S): HA 4.349 4.349 4.232 0.117 RESID 101 (S): CA 58.970 58.970 61.632 -2.662 RESID 101 (S): CB 63.397 63.397 63.138 0.259 RESID 101 (S): H 8.542 8.542 9.011 -0.469 RESID 102 (Q): N 122.514 122.514 119.355 3.159 RESID 102 (Q): HA 4.203 4.203 4.179 0.024 RESID 102 (Q): CA 57.170 57.170 58.559 -1.389 RESID 102 (Q): CB 28.389 28.389 27.655 0.734 RESID 102 (Q): H 8.594 8.594 8.623 -0.029 RESID 103 (E): N 120.874 120.874 121.831 -0.957 RESID 103 (E): HA 4.093 4.093 4.096 -0.003 RESID 103 (E): CA 57.993 57.993 59.002 -1.009 RESID 103 (E): CB 29.489 29.489 29.083 0.406 RESID 103 (E): H 8.496 8.496 7.705 0.791 RESID 104 (E): N 120.874 120.874 119.702 1.172 RESID 104 (E): HA 4.122 4.122 4.017 0.105 RESID 104 (E): CA 57.847 57.847 59.151 -1.304 RESID 104 (E): CB 29.643 29.643 29.606 0.037 RESID 104 (E): H 8.379 8.379 7.838 0.541 RESID 105 (E): N 121.421 121.421 119.598 1.823 RESID 105 (E): HA 4.121 4.121 4.031 0.090 RESID 105 (E): CA 58.082 58.082 59.124 -1.042 RESID 105 (E): H 8.437 8.437 7.908 0.529 RESID 106 (E): N 120.640 120.640 119.433 1.207 RESID 106 (E): HA 4.004 4.004 3.985 0.019 RESID 106 (E): CA 58.675 58.675 59.368 -0.693 RESID 106 (E): CB 29.321 29.321 29.659 -0.338 RESID 106 (E): H 8.463 8.463 7.778 0.685 RESID 107 (E): N 120.249 120.249 120.052 0.197 RESID 107 (E): HA 4.045 4.045 3.939 0.106 RESID 107 (E): CA 59.002 59.002 59.648 -0.646 RESID 107 (E): CB 29.036 29.036 29.536 -0.500 RESID 107 (E): H 8.385 8.385 7.922 0.463 RESID 108 (E): N 120.902 120.902 119.082 1.820 RESID 108 (E): HA 4.128 4.128 4.078 0.050 RESID 108 (E): CA 58.402 58.402 59.107 -0.705 RESID 108 (E): CB 28.820 28.820 29.375 -0.555 RESID 108 (E): H 8.125 8.125 7.881 0.244 RESID 109 (L): N 120.327 120.327 120.074 0.253 RESID 109 (L): HA 3.994 3.994 4.026 -0.032 RESID 109 (L): CA 57.460 57.460 57.568 -0.108 RESID 109 (L): CB 41.485 41.485 41.724 -0.239 RESID 109 (L): H 8.085 8.085 7.886 0.199 RESID 110 (L): N 121.108 121.108 120.280 0.828 RESID 110 (L): HA 4.155 4.155 3.962 0.193 RESID 110 (L): CA 57.197 57.197 58.066 -0.870 RESID 110 (L): CB 41.472 41.472 41.545 -0.073 RESID 110 (L): H 7.948 7.948 8.230 -0.282 RESID 111 (R): N 119.390 119.390 118.911 0.479 RESID 111 (R): HA 3.902 3.902 3.881 0.021 RESID 111 (R): CA 59.013 59.013 59.835 -0.822 RESID 111 (R): CB 29.965 29.965 30.032 -0.067 RESID 111 (R): H 8.111 8.111 8.045 0.066 RESID 112 (K): N 120.418 120.418 119.634 0.784 RESID 112 (K): HA 4.059 4.059 4.021 0.038 RESID 112 (K): CA 58.715 58.715 59.407 -0.692 RESID 112 (K): CB 32.443 32.443 32.382 0.061 RESID 112 (K): H 8.273 8.273 7.808 0.465 RESID 113 (A): N 122.758 122.758 121.956 0.802 RESID 113 (A): HA 4.169 4.169 4.308 -0.139 RESID 113 (A): CA 54.293 54.293 54.840 -0.547 RESID 113 (A): CB 18.053 18.053 18.405 -0.352 RESID 113 (A): H 7.978 7.978 7.839 0.139 RESID 114 (I): N 120.171 120.171 118.968 1.203 RESID 114 (I): HA 3.766 3.766 3.636 0.130 RESID 114 (I): CA 63.420 63.420 65.150 -1.730 RESID 114 (I): CB 38.078 38.078 37.851 0.227 RESID 114 (I): H 8.229 8.229 7.914 0.315 RESID 115 (A): N 123.999 123.999 121.944 2.055 RESID 115 (A): HA 4.107 4.107 3.949 0.158 RESID 115 (A): CA 54.321 54.321 55.384 -1.063 RESID 115 (A): CB 18.054 18.054 17.933 0.121 RESID 115 (A): H 8.072 8.072 8.189 -0.117 RESID 116 (E): N 118.140 118.140 118.714 -0.574 RESID 116 (E): HA 4.120 4.120 3.931 0.189 RESID 116 (E): CA 57.776 57.776 59.325 -1.549 RESID 116 (E): CB 29.311 29.311 29.459 -0.148 RESID 116 (E): H 8.313 8.313 8.131 0.182 RESID 117 (S): N 115.640 115.640 115.187 0.453 RESID 117 (S): HA 4.291 4.291 4.153 0.138 RESID 117 (S): CA 59.647 59.647 61.765 -2.118 RESID 117 (S): CB 63.022 63.022 63.229 -0.207 RESID 117 (S): H 8.040 8.040 7.618 0.422 RESID 118 (L): N 122.593 122.593 119.816 2.777 RESID 118 (L): HA 4.224 4.224 4.192 0.032 RESID 118 (L): CA 55.875 55.875 56.914 -1.039 RESID 118 (L): CB 41.794 41.794 41.566 0.228 RESID 118 (L): H 7.968 7.968 7.641 0.327 RESID 119 (N): N 117.828 117.828 115.157 2.671 RESID 119 (N): HA 4.634 4.634 4.615 0.019 RESID 119 (N): CA 53.533 53.533 53.723 -0.190 RESID 119 (N): CB 38.545 38.545 39.134 -0.589 RESID 119 (N): H 8.183 8.183 8.072 0.111 RESID 120 (S): N 115.484 115.484 116.549 -1.065 RESID 120 (S): HA 4.332 4.332 4.494 -0.162 RESID 120 (S): CA 58.417 58.417 58.554 -0.137 RESID 120 (S): CB 63.386 63.386 63.805 -0.419 RESID 120 (S): H 8.183 8.183 7.702 0.481 RESID 121 (C): N 123.139 123.139 124.662 -1.523 RESID 121 (C): CA 55.898 55.898 58.101 -2.203 RESID 121 (C): CB 30.564 30.564 29.511 1.053 RESID 121 (C): H 8.450 8.450 8.395 0.055 RESID 124 (S): N 116.031 116.031 117.910 -1.879 RESID 124 (S): HA 4.311 4.311 4.223 0.088 RESID 124 (S): CA 58.360 58.360 58.734 -0.374 RESID 124 (S): CB 63.486 63.486 64.126 -0.640 RESID 124 (S): H 8.587 8.587 8.277 0.310 RESID 125 (D): N 122.514 122.514 126.873 -4.359 RESID 125 (D): HA 4.555 4.555 4.622 -0.067 RESID 125 (D): CA 54.016 54.016 54.620 -0.604 RESID 125 (D): CB 40.864 40.864 41.470 -0.606 RESID 125 (D): H 8.424 8.424 8.729 -0.305 RESID 126 (A): N 124.858 124.858 126.260 -1.402 RESID 126 (A): HA 4.223 4.223 4.099 0.124 RESID 126 (A): CA 52.755 52.755 54.453 -1.698 RESID 126 (A): CB 18.695 18.695 18.617 0.078 RESID 126 (A): H 8.398 8.398 8.479 -0.081 RESID 127 (S): N 114.781 114.781 113.052 1.729 RESID 127 (S): HA 4.296 4.296 4.346 -0.050 RESID 127 (S): CA 58.476 58.476 58.215 0.261 RESID 127 (S): CB 63.408 63.408 63.121 0.287 RESID 127 (S): H 8.398 8.398 7.849 0.549 RESID 128 (A): N 125.639 125.639 122.740 2.899 RESID 128 (A): HA 4.286 4.286 4.085 0.201 RESID 128 (A): CA 52.412 52.412 53.141 -0.729 RESID 128 (A): CB 19.000 19.000 17.231 1.769 RESID 128 (A): H 8.261 8.261 7.866 0.395 RESID 129 (T): N 113.687 113.687 116.326 -2.639 RESID 129 (T): HA 4.223 4.223 4.204 0.019 RESID 129 (T): CA 61.793 61.793 63.542 -1.749 RESID 129 (T): CB 69.378 69.378 69.293 0.085 RESID 129 (T): H 8.196 8.196 7.662 0.534 RESID 130 (R): N 124.467 124.467 126.142 -1.675 RESID 130 (R): HA 4.373 4.373 4.283 0.090 RESID 130 (R): CA 55.568 55.568 56.564 -0.996 RESID 130 (R): CB 30.647 30.647 30.866 -0.219 RESID 130 (R): H 8.450 8.450 8.609 -0.159 N HA C CA CB H RESID -1 (G): 3.766 ----- ----- 0.719 ----- 0.901 RESID 75 (K): 2.478 -0.001 ----- -0.363 -0.923 0.620 RESID 76 (I): 0.492 0.068 ----- -0.123 0.179 0.802 RESID 77 (A): -3.625 -0.284 ----- 0.820 -0.867 0.092 RESID 78 (Q): -2.563 -0.216 ----- 0.606 -0.663 -0.114 RESID 79 (M): -0.796 -0.301 ----- 0.445 0.753 -0.001 RESID 83 (E): -1.248 -0.054 ----- 0.046 -0.336 0.046 RESID 84 (Q): 0.064 -0.092 ----- -0.934 -0.284 0.256 RESID 85 (F): 1.102 0.101 ----- -0.858 -0.194 0.339 RESID 86 (A): 0.021 0.204 ----- -0.599 -0.039 0.323 RESID 87 (L): -0.452 0.191 ----- -0.604 0.211 -0.294 RESID 88 (A): 0.971 0.118 ----- -1.030 -0.257 -0.083 RESID 89 (L): 1.088 0.289 ----- -1.108 0.250 0.588 RESID 90 (K): 0.667 0.218 ----- -1.887 -0.198 0.149 RESID 91 (M): 0.982 -0.231 ----- -0.732 ----- 0.134 RESID 92 (S): 0.007 0.173 ----- -2.518 0.210 0.343 RESID 93 (E): 1.345 0.075 ----- -1.541 0.341 0.658 RESID 94 (Q): 0.739 0.051 ----- -1.492 -0.088 0.321 RESID 95 (E): 4.427 -0.252 ----- 0.531 -0.253 0.207 RESID 96 (A): 1.644 0.238 ----- -0.844 1.041 0.574 RESID 97 (R): 1.339 0.239 ----- -1.277 1.825 -0.254 RESID 98 (E): 5.252 -0.179 ----- 0.088 -1.399 0.249 RESID 99 (V): -0.843 -0.162 ----- 0.532 -0.087 0.073 RESID 100 (N): -1.513 -0.015 ----- -0.434 -0.755 0.079 RESID 101 (S): -4.542 0.117 ----- -2.662 0.259 -0.469 RESID 102 (Q): 3.159 0.024 ----- -1.389 0.734 -0.029 RESID 103 (E): -0.957 -0.003 ----- -1.009 0.406 0.791 RESID 104 (E): 1.172 0.105 ----- -1.304 0.037 0.541 RESID 105 (E): 1.823 0.090 ----- -1.042 ----- 0.529 RESID 106 (E): 1.207 0.019 ----- -0.693 -0.338 0.685 RESID 107 (E): 0.197 0.106 ----- -0.646 -0.500 0.463 RESID 108 (E): 1.820 0.050 ----- -0.705 -0.555 0.244 RESID 109 (L): 0.253 -0.032 ----- -0.108 -0.239 0.199 RESID 110 (L): 0.828 0.193 ----- -0.870 -0.073 -0.282 RESID 111 (R): 0.479 0.021 ----- -0.822 -0.067 0.066 RESID 112 (K): 0.784 0.038 ----- -0.692 0.061 0.465 RESID 113 (A): 0.802 -0.139 ----- -0.547 -0.352 0.139 RESID 114 (I): 1.203 0.130 ----- -1.730 0.227 0.315 RESID 115 (A): 2.055 0.158 ----- -1.063 0.121 -0.117 RESID 116 (E): -0.574 0.189 ----- -1.549 -0.148 0.182 RESID 117 (S): 0.453 0.138 ----- -2.118 -0.207 0.422 RESID 118 (L): 2.777 0.032 ----- -1.039 0.228 0.327 RESID 119 (N): 2.671 0.019 ----- -0.190 -0.589 0.111 RESID 120 (S): -1.065 -0.162 ----- -0.137 -0.419 0.481 RESID 121 (C): -1.523 ----- ----- -2.203 1.053 0.055 RESID 124 (S): -1.879 0.088 ----- -0.374 -0.640 0.310 RESID 125 (D): -4.359 -0.067 ----- -0.604 -0.606 -0.305 RESID 126 (A): -1.402 0.124 ----- -1.698 0.078 -0.081 RESID 127 (S): 1.729 -0.050 ----- 0.261 0.287 0.549 RESID 128 (A): 2.899 0.201 ----- -0.729 1.769 0.395 RESID 129 (T): -2.639 0.019 ----- -1.749 0.085 0.534 RESID 130 (R): -1.675 0.090 ----- -0.996 -0.219 -0.159 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 53 Average Difference: -0.546 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 53 Average Difference: -0.030 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 53 Average Difference: 0.781 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 0.620 ppm Count: 50 Average Difference: 0.047 +/- 0.625 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 53 Average Difference: -0.245 +/- 0.315 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 123.965 -1.294 RESID -2 (L): HA 4.278 4.278 4.170 0.108 RESID -2 (L): CA 55.285 55.285 55.368 -0.083 RESID -2 (L): CB 41.838 41.838 42.084 -0.246 RESID -2 (L): H 8.698 8.698 8.449 0.249 RESID -1 (G): N 109.817 109.817 105.035 4.782 RESID -1 (G): CA 45.098 45.098 44.214 0.884 RESID -1 (G): H 8.535 8.535 7.663 0.872 RESID 75 (K): N 122.983 122.983 119.824 3.159 RESID 75 (K): HA 4.216 4.216 4.299 -0.083 RESID 75 (K): CA 56.371 56.371 56.153 0.218 RESID 75 (K): CB 32.488 32.488 33.071 -0.583 RESID 75 (K): H 8.411 8.411 7.789 0.622 RESID 76 (I): N 122.749 122.749 121.793 0.956 RESID 76 (I): HA 4.059 4.059 4.066 -0.007 RESID 76 (I): CA 61.181 61.181 60.285 0.896 RESID 76 (I): CB 38.371 38.371 37.291 1.080 RESID 76 (I): H 8.242 8.242 7.363 0.879 RESID 77 (A): N 127.358 127.358 131.298 -3.940 RESID 77 (A): HA 4.183 4.183 4.460 -0.277 RESID 77 (A): CA 52.609 52.609 51.579 1.030 RESID 77 (A): CB 18.812 18.812 20.435 -1.623 RESID 77 (A): H 8.463 8.463 8.264 0.199 RESID 78 (Q): N 119.077 119.077 119.804 -0.727 RESID 78 (Q): HA 4.214 4.214 4.305 -0.091 RESID 78 (Q): CA 55.596 55.596 55.239 0.357 RESID 78 (Q): CB 29.016 29.016 28.957 0.059 RESID 78 (Q): H 8.359 8.359 8.401 -0.042 RESID 79 (M): N 121.781 121.781 124.275 -2.494 RESID 79 (M): HA 4.450 4.450 4.569 -0.119 RESID 79 (M): CA 55.906 55.906 55.483 0.423 RESID 79 (M): CB 34.019 34.019 33.377 0.642 RESID 79 (M): H 8.360 8.360 8.527 -0.167 RESID 83 (E): N 120.249 120.249 121.638 -1.389 RESID 83 (E): HA 4.056 4.056 4.082 -0.026 RESID 83 (E): CA 58.801 58.801 58.977 -0.176 RESID 83 (E): CB 29.315 29.315 29.860 -0.545 RESID 83 (E): H 8.776 8.776 8.575 0.201 RESID 84 (Q): N 119.958 119.958 119.689 0.269 RESID 84 (Q): HA 3.985 3.985 4.062 -0.077 RESID 84 (Q): CA 57.908 57.908 58.840 -0.931 RESID 84 (Q): CB 28.390 28.390 28.770 -0.380 RESID 84 (Q): H 8.037 8.037 7.722 0.315 RESID 85 (F): N 121.733 121.733 120.690 1.043 RESID 85 (F): HA 4.305 4.305 4.217 0.088 RESID 85 (F): CA 60.256 60.256 61.272 -1.016 RESID 85 (F): CB 38.716 38.716 38.989 -0.273 RESID 85 (F): H 8.652 8.652 8.704 -0.052 RESID 86 (A): N 121.811 121.811 121.962 -0.151 RESID 86 (A): HA 4.052 4.052 3.946 0.106 RESID 86 (A): CA 54.315 54.315 55.046 -0.731 RESID 86 (A): CB 18.074 18.074 18.226 -0.152 RESID 86 (A): H 8.209 8.209 8.062 0.147 RESID 87 (L): N 119.780 119.780 119.617 0.163 RESID 87 (L): HA 4.137 4.137 4.049 0.088 RESID 87 (L): CA 56.826 56.826 57.022 -0.195 RESID 87 (L): CB 41.605 41.605 40.773 0.832 RESID 87 (L): H 7.877 7.877 8.099 -0.222 RESID 88 (A): N 122.593 122.593 122.362 0.231 RESID 88 (A): HA 4.052 4.052 3.906 0.146 RESID 88 (A): CA 54.021 54.021 55.113 -1.092 RESID 88 (A): CB 17.768 17.768 18.195 -0.427 RESID 88 (A): H 8.020 8.020 8.172 -0.152 RESID 89 (L): N 120.028 120.028 118.211 1.817 RESID 89 (L): HA 4.052 4.052 3.752 0.300 RESID 89 (L): CA 56.502 56.502 57.548 -1.046 RESID 89 (L): CB 41.538 41.538 41.370 0.168 RESID 89 (L): H 8.021 8.021 7.516 0.505 RESID 90 (K): N 120.483 120.483 119.038 1.445 RESID 90 (K): HA 4.148 4.148 3.944 0.204 RESID 90 (K): CA 57.557 57.557 58.964 -1.407 RESID 90 (K): CB 32.215 32.215 32.102 0.113 RESID 90 (K): H 7.896 7.896 7.566 0.330 RESID 91 (M): N 119.156 119.156 119.493 -0.337 RESID 91 (M): HA 4.291 4.291 4.173 0.118 RESID 91 (M): CA 56.541 56.541 57.294 -0.753 RESID 91 (M): H 8.320 8.320 8.377 -0.057 RESID 92 (S): N 116.382 116.382 115.809 0.573 RESID 92 (S): HA 4.291 4.291 4.118 0.173 RESID 92 (S): CA 59.584 59.584 61.717 -2.133 RESID 92 (S): CB 63.074 63.074 62.809 0.265 RESID 92 (S): H 8.297 8.297 7.991 0.306 RESID 93 (E): N 122.202 122.202 120.119 2.083 RESID 93 (E): HA 4.135 4.135 4.023 0.112 RESID 93 (E): CA 57.508 57.508 59.320 -1.812 RESID 93 (E): CB 29.613 29.613 29.198 0.415 RESID 93 (E): H 8.313 8.313 7.887 0.426 RESID 94 (Q): N 119.546 119.546 119.635 -0.089 RESID 94 (Q): HA 4.135 4.135 4.099 0.036 RESID 94 (Q): CA 56.877 56.877 58.411 -1.534 RESID 94 (Q): CB 28.826 28.826 28.775 0.051 RESID 94 (Q): H 8.177 8.177 7.692 0.485 RESID 95 (E): N 121.030 121.030 115.982 5.048 RESID 95 (E): HA 4.066 4.066 4.356 -0.290 RESID 95 (E): CA 57.161 57.161 55.944 1.216 RESID 95 (E): CB 29.906 29.906 29.632 0.274 RESID 95 (E): H 8.281 8.281 7.769 0.512 RESID 96 (A): N 123.530 123.530 120.681 2.849 RESID 96 (A): HA 4.183 4.183 3.991 0.192 RESID 96 (A): CA 52.759 52.759 52.857 -0.098 RESID 96 (A): CB 18.405 18.405 17.174 1.231 RESID 96 (A): H 8.242 8.242 7.650 0.592 RESID 97 (R): N 119.624 119.624 113.087 6.537 RESID 97 (R): HA 4.209 4.209 3.864 0.345 RESID 97 (R): CA 56.469 56.469 57.511 -1.042 RESID 97 (R): CB 30.641 30.641 27.999 2.642 RESID 97 (R): H 8.131 8.131 8.525 -0.394 RESID 98 (E): N 121.837 121.837 117.127 4.710 RESID 98 (E): HA 4.177 4.177 4.353 -0.176 RESID 98 (E): CA 56.531 56.531 57.311 -0.780 RESID 98 (E): CB 29.665 29.665 31.011 -1.346 RESID 98 (E): H 8.374 8.374 7.700 0.674 RESID 99 (V): N 121.265 121.265 120.618 0.647 RESID 99 (V): HA 3.974 3.974 4.084 -0.110 RESID 99 (V): CA 62.503 62.503 61.607 0.896 RESID 99 (V): CB 32.457 32.457 32.574 -0.117 RESID 99 (V): H 8.261 8.261 7.701 0.560 RESID 100 (N): N 122.280 122.280 122.117 0.163 RESID 100 (N): HA 4.718 4.718 4.625 0.093 RESID 100 (N): CA 53.117 53.117 53.245 -0.128 RESID 100 (N): CB 38.768 38.768 39.129 -0.360 RESID 100 (N): H 8.639 8.639 8.674 -0.035 RESID 101 (S): N 117.046 117.046 122.565 -5.519 RESID 101 (S): HA 4.349 4.349 4.409 -0.060 RESID 101 (S): CA 58.970 58.970 60.705 -1.735 RESID 101 (S): CB 63.397 63.397 63.217 0.180 RESID 101 (S): H 8.542 8.542 8.971 -0.429 RESID 102 (Q): N 122.514 122.514 120.306 2.208 RESID 102 (Q): HA 4.203 4.203 4.033 0.170 RESID 102 (Q): CA 57.170 57.170 59.568 -2.398 RESID 102 (Q): CB 28.389 28.389 28.056 0.333 RESID 102 (Q): H 8.594 8.594 8.076 0.518 RESID 103 (E): N 120.874 120.874 118.270 2.604 RESID 103 (E): HA 4.093 4.093 4.229 -0.136 RESID 103 (E): CA 57.993 57.993 59.233 -1.240 RESID 103 (E): CB 29.489 29.489 28.933 0.556 RESID 103 (E): H 8.496 8.496 8.803 -0.307 RESID 104 (E): N 120.874 120.874 120.405 0.469 RESID 104 (E): HA 4.122 4.122 4.062 0.060 RESID 104 (E): CA 57.847 57.847 59.037 -1.190 RESID 104 (E): CB 29.643 29.643 29.546 0.097 RESID 104 (E): H 8.379 8.379 7.784 0.595 RESID 105 (E): N 121.421 121.421 119.102 2.319 RESID 105 (E): HA 4.121 4.121 4.066 0.055 RESID 105 (E): CA 58.082 58.082 59.333 -1.251 RESID 105 (E): H 8.437 8.437 8.397 0.040 RESID 106 (E): N 120.640 120.640 119.561 1.079 RESID 106 (E): HA 4.004 4.004 3.996 0.008 RESID 106 (E): CA 58.675 58.675 59.448 -0.773 RESID 106 (E): CB 29.321 29.321 29.512 -0.191 RESID 106 (E): H 8.463 8.463 8.127 0.336 RESID 107 (E): N 120.249 120.249 120.109 0.140 RESID 107 (E): HA 4.045 4.045 3.983 0.062 RESID 107 (E): CA 59.002 59.002 59.597 -0.595 RESID 107 (E): CB 29.036 29.036 29.534 -0.498 RESID 107 (E): H 8.385 8.385 7.804 0.581 RESID 108 (E): N 120.902 120.902 119.417 1.485 RESID 108 (E): HA 4.128 4.128 4.077 0.051 RESID 108 (E): CA 58.402 58.402 59.149 -0.747 RESID 108 (E): CB 28.820 28.820 29.325 -0.505 RESID 108 (E): H 8.125 8.125 7.794 0.331 RESID 109 (L): N 120.327 120.327 119.696 0.631 RESID 109 (L): HA 3.994 3.994 4.122 -0.128 RESID 109 (L): CA 57.460 57.460 57.151 0.308 RESID 109 (L): CB 41.485 41.485 41.081 0.404 RESID 109 (L): H 8.085 8.085 7.784 0.301 RESID 110 (L): N 121.108 121.108 121.197 -0.089 RESID 110 (L): HA 4.155 4.155 3.961 0.194 RESID 110 (L): CA 57.197 57.197 58.181 -0.984 RESID 110 (L): CB 41.472 41.472 41.645 -0.173 RESID 110 (L): H 7.948 7.948 8.384 -0.436 RESID 111 (R): N 119.390 119.390 118.966 0.424 RESID 111 (R): HA 3.902 3.902 3.894 0.008 RESID 111 (R): CA 59.013 59.013 59.892 -0.879 RESID 111 (R): CB 29.965 29.965 30.093 -0.128 RESID 111 (R): H 8.111 8.111 8.177 -0.066 RESID 112 (K): N 120.418 120.418 119.017 1.401 RESID 112 (K): HA 4.059 4.059 4.053 0.006 RESID 112 (K): CA 58.715 58.715 59.491 -0.776 RESID 112 (K): CB 32.443 32.443 32.307 0.136 RESID 112 (K): H 8.273 8.273 7.779 0.494 RESID 113 (A): N 122.758 122.758 122.731 0.027 RESID 113 (A): HA 4.169 4.169 4.064 0.105 RESID 113 (A): CA 54.293 54.293 55.230 -0.937 RESID 113 (A): CB 18.053 18.053 18.258 -0.205 RESID 113 (A): H 7.978 7.978 8.173 -0.195 RESID 114 (I): N 120.171 120.171 118.809 1.362 RESID 114 (I): HA 3.766 3.766 3.692 0.074 RESID 114 (I): CA 63.420 63.420 63.859 -0.439 RESID 114 (I): CB 38.078 38.078 36.859 1.219 RESID 114 (I): H 8.229 8.229 7.872 0.357 RESID 115 (A): N 123.999 123.999 122.636 1.363 RESID 115 (A): HA 4.107 4.107 3.946 0.161 RESID 115 (A): CA 54.321 54.321 55.425 -1.104 RESID 115 (A): CB 18.054 18.054 18.184 -0.130 RESID 115 (A): H 8.072 8.072 8.039 0.033 RESID 116 (E): N 118.140 118.140 118.416 -0.276 RESID 116 (E): HA 4.120 4.120 4.029 0.091 RESID 116 (E): CA 57.776 57.776 59.179 -1.403 RESID 116 (E): CB 29.311 29.311 29.166 0.145 RESID 116 (E): H 8.313 8.313 8.191 0.122 RESID 117 (S): N 115.640 115.640 115.810 -0.170 RESID 117 (S): HA 4.291 4.291 4.213 0.078 RESID 117 (S): CA 59.647 59.647 61.784 -2.137 RESID 117 (S): CB 63.022 63.022 63.160 -0.138 RESID 117 (S): H 8.040 8.040 8.078 -0.038 RESID 118 (L): N 122.593 122.593 120.350 2.243 RESID 118 (L): HA 4.224 4.224 4.118 0.106 RESID 118 (L): CA 55.875 55.875 57.010 -1.135 RESID 118 (L): CB 41.794 41.794 42.122 -0.328 RESID 118 (L): H 7.968 7.968 8.023 -0.055 RESID 119 (N): N 117.828 117.828 114.811 3.017 RESID 119 (N): HA 4.634 4.634 4.647 -0.013 RESID 119 (N): CA 53.533 53.533 53.543 -0.010 RESID 119 (N): CB 38.545 38.545 38.886 -0.341 RESID 119 (N): H 8.183 8.183 8.000 0.183 RESID 120 (S): N 115.484 115.484 115.893 -0.409 RESID 120 (S): HA 4.332 4.332 4.372 -0.040 RESID 120 (S): CA 58.417 58.417 58.527 -0.110 RESID 120 (S): CB 63.386 63.386 63.865 -0.479 RESID 120 (S): H 8.183 8.183 7.474 0.709 RESID 121 (C): N 123.139 123.139 123.175 -0.036 RESID 121 (C): CA 55.898 55.898 57.956 -2.058 RESID 121 (C): CB 30.564 30.564 30.744 -0.180 RESID 121 (C): H 8.450 8.450 8.457 -0.007 RESID 124 (S): N 116.031 116.031 118.161 -2.130 RESID 124 (S): HA 4.311 4.311 4.253 0.058 RESID 124 (S): CA 58.360 58.360 58.839 -0.479 RESID 124 (S): CB 63.486 63.486 63.817 -0.331 RESID 124 (S): H 8.587 8.587 8.223 0.364 RESID 125 (D): N 122.514 122.514 126.076 -3.562 RESID 125 (D): HA 4.555 4.555 4.582 -0.027 RESID 125 (D): CA 54.016 54.016 54.777 -0.761 RESID 125 (D): CB 40.864 40.864 41.595 -0.731 RESID 125 (D): H 8.424 8.424 8.534 -0.110 RESID 126 (A): N 124.858 124.858 127.293 -2.435 RESID 126 (A): HA 4.223 4.223 4.136 0.087 RESID 126 (A): CA 52.755 52.755 54.180 -1.425 RESID 126 (A): CB 18.695 18.695 18.923 -0.228 RESID 126 (A): H 8.398 8.398 8.428 -0.030 RESID 127 (S): N 114.781 114.781 113.574 1.207 RESID 127 (S): HA 4.296 4.296 4.370 -0.074 RESID 127 (S): CA 58.476 58.476 58.645 -0.169 RESID 127 (S): CB 63.408 63.408 63.589 -0.180 RESID 127 (S): H 8.398 8.398 8.364 0.033 RESID 128 (A): N 125.639 125.639 121.204 4.435 RESID 128 (A): HA 4.286 4.286 4.077 0.209 RESID 128 (A): CA 52.412 52.412 52.773 -0.361 RESID 128 (A): CB 19.000 19.000 16.931 2.069 RESID 128 (A): H 8.261 8.261 7.357 0.904 RESID 129 (T): N 113.687 113.687 112.960 0.727 RESID 129 (T): HA 4.223 4.223 4.311 -0.088 RESID 129 (T): CA 61.793 61.793 61.013 0.780 RESID 129 (T): CB 69.378 69.378 69.671 -0.293 RESID 129 (T): H 8.196 8.196 7.755 0.441 RESID 130 (R): N 124.467 124.467 126.110 -1.643 RESID 130 (R): HA 4.373 4.373 4.369 0.004 RESID 130 (R): CA 55.568 55.568 56.958 -1.390 RESID 130 (R): CB 30.647 30.647 30.739 -0.092 RESID 130 (R): H 8.450 8.450 8.565 -0.115 N HA C CA CB H RESID -1 (G): 4.782 ----- ----- 0.884 ----- 0.872 RESID 75 (K): 3.159 -0.083 ----- 0.218 -0.583 0.622 RESID 76 (I): 0.956 -0.007 ----- 0.896 1.080 0.879 RESID 77 (A): -3.940 -0.277 ----- 1.030 -1.623 0.199 RESID 78 (Q): -0.727 -0.091 ----- 0.357 0.059 -0.042 RESID 79 (M): -2.494 -0.119 ----- 0.423 0.642 -0.167 RESID 83 (E): -1.389 -0.026 ----- -0.176 -0.545 0.201 RESID 84 (Q): 0.269 -0.077 ----- -0.931 -0.380 0.315 RESID 85 (F): 1.043 0.088 ----- -1.016 -0.273 -0.052 RESID 86 (A): -0.151 0.106 ----- -0.731 -0.152 0.147 RESID 87 (L): 0.163 0.088 ----- -0.195 0.832 -0.222 RESID 88 (A): 0.231 0.146 ----- -1.092 -0.427 -0.152 RESID 89 (L): 1.817 0.300 ----- -1.046 0.168 0.505 RESID 90 (K): 1.445 0.204 ----- -1.407 0.113 0.330 RESID 91 (M): -0.337 0.118 ----- -0.753 ----- -0.057 RESID 92 (S): 0.573 0.173 ----- -2.133 0.265 0.306 RESID 93 (E): 2.083 0.112 ----- -1.812 0.415 0.426 RESID 94 (Q): -0.089 0.036 ----- -1.534 0.051 0.485 RESID 95 (E): 5.048 -0.290 ----- 1.216 0.274 0.512 RESID 96 (A): 2.849 0.192 ----- -0.098 1.231 0.592 RESID 97 (R): 6.537 0.345 ----- -1.042 2.642 -0.394 RESID 98 (E): 4.710 -0.176 ----- -0.780 -1.346 0.674 RESID 99 (V): 0.647 -0.110 ----- 0.896 -0.117 0.560 RESID 100 (N): 0.163 0.093 ----- -0.128 -0.360 -0.035 RESID 101 (S): -5.519 -0.060 ----- -1.735 0.180 -0.429 RESID 102 (Q): 2.208 0.170 ----- -2.398 0.333 0.518 RESID 103 (E): 2.604 -0.136 ----- -1.240 0.556 -0.307 RESID 104 (E): 0.469 0.060 ----- -1.190 0.097 0.595 RESID 105 (E): 2.319 0.055 ----- -1.251 ----- 0.040 RESID 106 (E): 1.079 0.008 ----- -0.773 -0.191 0.336 RESID 107 (E): 0.140 0.062 ----- -0.595 -0.498 0.581 RESID 108 (E): 1.485 0.051 ----- -0.747 -0.505 0.331 RESID 109 (L): 0.631 -0.128 ----- 0.308 0.404 0.301 RESID 110 (L): -0.089 0.194 ----- -0.984 -0.173 -0.436 RESID 111 (R): 0.424 0.008 ----- -0.879 -0.128 -0.066 RESID 112 (K): 1.401 0.006 ----- -0.776 0.136 0.494 RESID 113 (A): 0.027 0.105 ----- -0.937 -0.205 -0.195 RESID 114 (I): 1.362 0.074 ----- -0.439 1.219 0.357 RESID 115 (A): 1.363 0.161 ----- -1.104 -0.130 0.033 RESID 116 (E): -0.276 0.091 ----- -1.403 0.145 0.122 RESID 117 (S): -0.170 0.078 ----- -2.137 -0.138 -0.038 RESID 118 (L): 2.243 0.106 ----- -1.135 -0.328 -0.055 RESID 119 (N): 3.017 -0.013 ----- -0.010 -0.341 0.183 RESID 120 (S): -0.409 -0.040 ----- -0.110 -0.479 0.709 RESID 121 (C): -0.036 ----- ----- -2.058 -0.180 -0.007 RESID 124 (S): -2.130 0.058 ----- -0.479 -0.331 0.364 RESID 125 (D): -3.562 -0.027 ----- -0.761 -0.731 -0.110 RESID 126 (A): -2.435 0.087 ----- -1.425 -0.228 -0.030 RESID 127 (S): 1.207 -0.074 ----- -0.169 -0.180 0.033 RESID 128 (A): 4.435 0.209 ----- -0.361 2.069 0.904 RESID 129 (T): 0.727 -0.088 ----- 0.780 -0.293 0.441 RESID 130 (R): -1.643 0.004 ----- -1.390 -0.092 -0.115 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 53 Average Difference: -0.697 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 53 Average Difference: -0.040 +/- 0.128 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 53 Average Difference: 0.650 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 50 Average Difference: -0.034 +/- 0.717 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 53 Average Difference: -0.213 +/- 0.345 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 122.060 0.611 RESID -2 (L): HA 4.278 4.278 4.148 0.130 RESID -2 (L): CA 55.285 55.285 56.705 -1.420 RESID -2 (L): CB 41.838 41.838 42.128 -0.290 RESID -2 (L): H 8.698 8.698 8.369 0.329 RESID -1 (G): N 109.817 109.817 103.213 6.604 RESID -1 (G): CA 45.098 45.098 44.587 0.511 RESID -1 (G): H 8.535 8.535 7.713 0.822 RESID 75 (K): N 122.983 122.983 119.339 3.644 RESID 75 (K): HA 4.216 4.216 4.359 -0.143 RESID 75 (K): CA 56.371 56.371 55.633 0.738 RESID 75 (K): CB 32.488 32.488 33.002 -0.514 RESID 75 (K): H 8.411 8.411 7.916 0.495 RESID 76 (I): N 122.749 122.749 121.692 1.057 RESID 76 (I): HA 4.059 4.059 4.039 0.020 RESID 76 (I): CA 61.181 61.181 60.114 1.067 RESID 76 (I): CB 38.371 38.371 38.167 0.204 RESID 76 (I): H 8.242 8.242 7.317 0.925 RESID 77 (A): N 127.358 127.358 131.245 -3.887 RESID 77 (A): HA 4.183 4.183 4.337 -0.154 RESID 77 (A): CA 52.609 52.609 52.288 0.321 RESID 77 (A): CB 18.812 18.812 19.463 -0.651 RESID 77 (A): H 8.463 8.463 8.240 0.223 RESID 78 (Q): N 119.077 119.077 120.740 -1.663 RESID 78 (Q): HA 4.214 4.214 4.377 -0.163 RESID 78 (Q): CA 55.596 55.596 55.290 0.306 RESID 78 (Q): CB 29.016 29.016 29.966 -0.950 RESID 78 (Q): H 8.359 8.359 8.319 0.040 RESID 79 (M): N 121.781 121.781 122.578 -0.797 RESID 79 (M): HA 4.450 4.450 4.536 -0.086 RESID 79 (M): CA 55.906 55.906 55.223 0.683 RESID 79 (M): CB 34.019 34.019 33.095 0.924 RESID 79 (M): H 8.360 8.360 8.425 -0.065 RESID 83 (E): N 120.249 120.249 121.594 -1.345 RESID 83 (E): HA 4.056 4.056 4.000 0.056 RESID 83 (E): CA 58.801 58.801 58.903 -0.102 RESID 83 (E): CB 29.315 29.315 29.745 -0.430 RESID 83 (E): H 8.776 8.776 8.675 0.101 RESID 84 (Q): N 119.958 119.958 118.909 1.049 RESID 84 (Q): HA 3.985 3.985 4.100 -0.115 RESID 84 (Q): CA 57.908 57.908 58.523 -0.615 RESID 84 (Q): CB 28.390 28.390 28.297 0.093 RESID 84 (Q): H 8.037 8.037 7.580 0.457 RESID 85 (F): N 121.733 121.733 121.167 0.566 RESID 85 (F): HA 4.305 4.305 4.139 0.166 RESID 85 (F): CA 60.256 60.256 61.219 -0.963 RESID 85 (F): CB 38.716 38.716 38.931 -0.215 RESID 85 (F): H 8.652 8.652 8.022 0.630 RESID 86 (A): N 121.811 121.811 122.147 -0.336 RESID 86 (A): HA 4.052 4.052 3.927 0.125 RESID 86 (A): CA 54.315 54.315 55.092 -0.777 RESID 86 (A): CB 18.074 18.074 18.227 -0.153 RESID 86 (A): H 8.209 8.209 7.978 0.231 RESID 87 (L): N 119.780 119.780 119.004 0.776 RESID 87 (L): HA 4.137 4.137 4.015 0.122 RESID 87 (L): CA 56.826 56.826 57.279 -0.453 RESID 87 (L): CB 41.605 41.605 40.758 0.847 RESID 87 (L): H 7.877 7.877 7.981 -0.103 RESID 88 (A): N 122.593 122.593 122.487 0.106 RESID 88 (A): HA 4.052 4.052 3.926 0.126 RESID 88 (A): CA 54.021 54.021 55.032 -1.011 RESID 88 (A): CB 17.768 17.768 18.167 -0.399 RESID 88 (A): H 8.020 8.020 8.096 -0.076 RESID 89 (L): N 120.028 120.028 118.062 1.966 RESID 89 (L): HA 4.052 4.052 3.747 0.305 RESID 89 (L): CA 56.502 56.502 57.151 -0.649 RESID 89 (L): CB 41.538 41.538 41.522 0.016 RESID 89 (L): H 8.021 8.021 7.543 0.478 RESID 90 (K): N 120.483 120.483 117.644 2.839 RESID 90 (K): HA 4.148 4.148 3.911 0.237 RESID 90 (K): CA 57.557 57.557 59.449 -1.892 RESID 90 (K): CB 32.215 32.215 32.282 -0.067 RESID 90 (K): H 7.896 7.896 7.597 0.299 RESID 91 (M): N 119.156 119.156 120.486 -1.330 RESID 91 (M): HA 4.291 4.291 4.122 0.169 RESID 91 (M): CA 56.541 56.541 58.686 -2.145 RESID 91 (M): H 8.320 8.320 8.503 -0.183 RESID 92 (S): N 116.382 116.382 114.941 1.441 RESID 92 (S): HA 4.291 4.291 4.112 0.179 RESID 92 (S): CA 59.584 59.584 61.701 -2.117 RESID 92 (S): CB 63.074 63.074 61.833 1.242 RESID 92 (S): H 8.297 8.297 7.938 0.359 RESID 93 (E): N 122.202 122.202 122.042 0.160 RESID 93 (E): HA 4.135 4.135 4.315 -0.180 RESID 93 (E): CA 57.508 57.508 59.016 -1.508 RESID 93 (E): CB 29.613 29.613 29.300 0.313 RESID 93 (E): H 8.313 8.313 7.685 0.628 RESID 94 (Q): N 119.546 119.546 118.845 0.701 RESID 94 (Q): HA 4.135 4.135 4.132 0.003 RESID 94 (Q): CA 56.877 56.877 58.038 -1.161 RESID 94 (Q): CB 28.826 28.826 28.233 0.593 RESID 94 (Q): H 8.177 8.177 7.523 0.654 RESID 95 (E): N 121.030 121.030 116.770 4.260 RESID 95 (E): HA 4.066 4.066 4.300 -0.234 RESID 95 (E): CA 57.161 57.161 55.900 1.261 RESID 95 (E): CB 29.906 29.906 29.265 0.641 RESID 95 (E): H 8.281 8.281 7.606 0.675 RESID 96 (A): N 123.530 123.530 119.041 4.489 RESID 96 (A): HA 4.183 4.183 3.879 0.304 RESID 96 (A): CA 52.759 52.759 53.251 -0.492 RESID 96 (A): CB 18.405 18.405 17.676 0.729 RESID 96 (A): H 8.242 8.242 7.549 0.693 RESID 97 (R): N 119.624 119.624 118.709 0.915 RESID 97 (R): HA 4.209 4.209 4.576 -0.367 RESID 97 (R): CA 56.469 56.469 53.828 2.641 RESID 97 (R): CB 30.641 30.641 32.288 -1.647 RESID 97 (R): H 8.131 8.131 8.260 -0.129 RESID 98 (E): N 121.837 121.837 117.415 4.422 RESID 98 (E): HA 4.177 4.177 3.966 0.211 RESID 98 (E): CA 56.531 56.531 57.173 -0.642 RESID 98 (E): CB 29.665 29.665 28.560 1.105 RESID 98 (E): H 8.374 8.374 8.745 -0.371 RESID 99 (V): N 121.265 121.265 117.202 4.063 RESID 99 (V): HA 3.974 3.974 3.902 0.072 RESID 99 (V): CA 62.503 62.503 62.883 -0.380 RESID 99 (V): CB 32.457 32.457 32.432 0.025 RESID 99 (V): H 8.261 8.261 7.555 0.706 RESID 100 (N): N 122.280 122.280 122.296 -0.016 RESID 100 (N): HA 4.718 4.718 4.692 0.026 RESID 100 (N): CA 53.117 53.117 53.475 -0.358 RESID 100 (N): CB 38.768 38.768 39.228 -0.460 RESID 100 (N): H 8.639 8.639 8.446 0.193 RESID 101 (S): N 117.046 117.046 119.524 -2.478 RESID 101 (S): HA 4.349 4.349 4.089 0.260 RESID 101 (S): CA 58.970 58.970 60.877 -1.907 RESID 101 (S): CB 63.397 63.397 63.137 0.260 RESID 101 (S): H 8.542 8.542 8.974 -0.432 RESID 102 (Q): N 122.514 122.514 119.157 3.357 RESID 102 (Q): HA 4.203 4.203 4.034 0.169 RESID 102 (Q): CA 57.170 57.170 59.325 -2.155 RESID 102 (Q): CB 28.389 28.389 28.370 0.018 RESID 102 (Q): H 8.594 8.594 8.441 0.153 RESID 103 (E): N 120.874 120.874 119.870 1.004 RESID 103 (E): HA 4.093 4.093 4.023 0.070 RESID 103 (E): CA 57.993 57.993 59.355 -1.362 RESID 103 (E): CB 29.489 29.489 29.226 0.263 RESID 103 (E): H 8.496 8.496 8.088 0.408 RESID 104 (E): N 120.874 120.874 118.549 2.325 RESID 104 (E): HA 4.122 4.122 4.057 0.065 RESID 104 (E): CA 57.847 57.847 59.068 -1.221 RESID 104 (E): CB 29.643 29.643 29.193 0.450 RESID 104 (E): H 8.379 8.379 7.604 0.775 RESID 105 (E): N 121.421 121.421 118.893 2.528 RESID 105 (E): HA 4.121 4.121 4.105 0.016 RESID 105 (E): CA 58.082 58.082 58.918 -0.836 RESID 105 (E): H 8.437 8.437 8.113 0.324 RESID 106 (E): N 120.640 120.640 120.044 0.596 RESID 106 (E): HA 4.004 4.004 4.039 -0.035 RESID 106 (E): CA 58.675 58.675 59.201 -0.526 RESID 106 (E): CB 29.321 29.321 29.382 -0.061 RESID 106 (E): H 8.463 8.463 8.006 0.457 RESID 107 (E): N 120.249 120.249 119.433 0.816 RESID 107 (E): HA 4.045 4.045 3.972 0.073 RESID 107 (E): CA 59.002 59.002 59.461 -0.459 RESID 107 (E): CB 29.036 29.036 29.649 -0.613 RESID 107 (E): H 8.385 8.385 7.773 0.612 RESID 108 (E): N 120.902 120.902 120.153 0.749 RESID 108 (E): HA 4.128 4.128 4.067 0.061 RESID 108 (E): CA 58.402 58.402 59.283 -0.881 RESID 108 (E): CB 28.820 28.820 29.620 -0.800 RESID 108 (E): H 8.125 8.125 7.764 0.361 RESID 109 (L): N 120.327 120.327 120.107 0.220 RESID 109 (L): HA 3.994 3.994 3.989 0.005 RESID 109 (L): CA 57.460 57.460 57.860 -0.400 RESID 109 (L): CB 41.485 41.485 41.887 -0.402 RESID 109 (L): H 8.085 8.085 8.209 -0.124 RESID 110 (L): N 121.108 121.108 118.960 2.148 RESID 110 (L): HA 4.155 4.155 3.896 0.259 RESID 110 (L): CA 57.197 57.197 58.245 -1.048 RESID 110 (L): CB 41.472 41.472 41.403 0.069 RESID 110 (L): H 7.948 7.948 8.127 -0.179 RESID 111 (R): N 119.390 119.390 118.642 0.748 RESID 111 (R): HA 3.902 3.902 3.961 -0.059 RESID 111 (R): CA 59.013 59.013 59.834 -0.820 RESID 111 (R): CB 29.965 29.965 29.939 0.026 RESID 111 (R): H 8.111 8.111 7.996 0.115 RESID 112 (K): N 120.418 120.418 120.462 -0.044 RESID 112 (K): HA 4.059 4.059 4.018 0.041 RESID 112 (K): CA 58.715 58.715 59.432 -0.717 RESID 112 (K): CB 32.443 32.443 32.376 0.067 RESID 112 (K): H 8.273 8.273 8.127 0.146 RESID 113 (A): N 122.758 122.758 121.843 0.915 RESID 113 (A): HA 4.169 4.169 4.081 0.088 RESID 113 (A): CA 54.293 54.293 55.040 -0.747 RESID 113 (A): CB 18.053 18.053 18.141 -0.088 RESID 113 (A): H 7.978 7.978 7.969 0.009 RESID 114 (I): N 120.171 120.171 119.472 0.699 RESID 114 (I): HA 3.766 3.766 3.710 0.056 RESID 114 (I): CA 63.420 63.420 65.049 -1.629 RESID 114 (I): CB 38.078 38.078 37.849 0.229 RESID 114 (I): H 8.229 8.229 7.722 0.507 RESID 115 (A): N 123.999 123.999 121.729 2.270 RESID 115 (A): HA 4.107 4.107 3.962 0.145 RESID 115 (A): CA 54.321 54.321 55.418 -1.097 RESID 115 (A): CB 18.054 18.054 17.946 0.108 RESID 115 (A): H 8.072 8.072 8.049 0.023 RESID 116 (E): N 118.140 118.140 118.738 -0.598 RESID 116 (E): HA 4.120 4.120 4.042 0.078 RESID 116 (E): CA 57.776 57.776 58.717 -0.941 RESID 116 (E): CB 29.311 29.311 29.411 -0.100 RESID 116 (E): H 8.313 8.313 8.284 0.029 RESID 117 (S): N 115.640 115.640 115.946 -0.306 RESID 117 (S): HA 4.291 4.291 4.201 0.090 RESID 117 (S): CA 59.647 59.647 61.477 -1.829 RESID 117 (S): CB 63.022 63.022 62.921 0.101 RESID 117 (S): H 8.040 8.040 7.953 0.087 RESID 118 (L): N 122.593 122.593 120.118 2.475 RESID 118 (L): HA 4.224 4.224 4.066 0.158 RESID 118 (L): CA 55.875 55.875 56.856 -0.981 RESID 118 (L): CB 41.794 41.794 42.047 -0.253 RESID 118 (L): H 7.968 7.968 7.757 0.211 RESID 119 (N): N 117.828 117.828 113.955 3.873 RESID 119 (N): HA 4.634 4.634 4.679 -0.045 RESID 119 (N): CA 53.533 53.533 54.304 -0.771 RESID 119 (N): CB 38.545 38.545 38.858 -0.313 RESID 119 (N): H 8.183 8.183 7.673 0.510 RESID 120 (S): N 115.484 115.484 115.352 0.132 RESID 120 (S): HA 4.332 4.332 4.544 -0.212 RESID 120 (S): CA 58.417 58.417 57.875 0.542 RESID 120 (S): CB 63.386 63.386 63.885 -0.499 RESID 120 (S): H 8.183 8.183 7.743 0.440 RESID 121 (C): N 123.139 123.139 120.907 2.232 RESID 121 (C): CA 55.898 55.898 57.821 -1.923 RESID 121 (C): CB 30.564 30.564 28.290 2.274 RESID 121 (C): H 8.450 8.450 8.224 0.226 RESID 124 (S): N 116.031 116.031 117.009 -0.978 RESID 124 (S): HA 4.311 4.311 4.382 -0.071 RESID 124 (S): CA 58.360 58.360 58.368 -0.008 RESID 124 (S): CB 63.486 63.486 63.984 -0.498 RESID 124 (S): H 8.587 8.587 8.327 0.260 RESID 125 (D): N 122.514 122.514 125.351 -2.837 RESID 125 (D): HA 4.555 4.555 4.687 -0.132 RESID 125 (D): CA 54.016 54.016 54.020 -0.004 RESID 125 (D): CB 40.864 40.864 41.467 -0.603 RESID 125 (D): H 8.424 8.424 8.450 -0.026 RESID 126 (A): N 124.858 124.858 127.529 -2.671 RESID 126 (A): HA 4.223 4.223 4.101 0.122 RESID 126 (A): CA 52.755 52.755 54.249 -1.494 RESID 126 (A): CB 18.695 18.695 18.974 -0.279 RESID 126 (A): H 8.398 8.398 8.616 -0.218 RESID 127 (S): N 114.781 114.781 114.093 0.688 RESID 127 (S): HA 4.296 4.296 4.346 -0.050 RESID 127 (S): CA 58.476 58.476 58.686 -0.210 RESID 127 (S): CB 63.408 63.408 63.576 -0.168 RESID 127 (S): H 8.398 8.398 7.952 0.446 RESID 128 (A): N 125.639 125.639 122.438 3.201 RESID 128 (A): HA 4.286 4.286 4.034 0.252 RESID 128 (A): CA 52.412 52.412 53.149 -0.737 RESID 128 (A): CB 19.000 19.000 17.356 1.644 RESID 128 (A): H 8.261 8.261 7.439 0.822 RESID 129 (T): N 113.687 113.687 117.139 -3.452 RESID 129 (T): HA 4.223 4.223 4.352 -0.129 RESID 129 (T): CA 61.793 61.793 62.739 -0.946 RESID 129 (T): CB 69.378 69.378 69.616 -0.238 RESID 129 (T): H 8.196 8.196 7.671 0.525 RESID 130 (R): N 124.467 124.467 125.161 -0.694 RESID 130 (R): HA 4.373 4.373 4.351 0.022 RESID 130 (R): CA 55.568 55.568 55.921 -0.353 RESID 130 (R): CB 30.647 30.647 30.728 -0.081 RESID 130 (R): H 8.450 8.450 8.396 0.054 N HA C CA CB H RESID -1 (G): 6.604 ----- ----- 0.511 ----- 0.822 RESID 75 (K): 3.644 -0.143 ----- 0.738 -0.514 0.495 RESID 76 (I): 1.057 0.020 ----- 1.067 0.204 0.925 RESID 77 (A): -3.887 -0.154 ----- 0.321 -0.651 0.223 RESID 78 (Q): -1.663 -0.163 ----- 0.306 -0.950 0.040 RESID 79 (M): -0.797 -0.086 ----- 0.683 0.924 -0.065 RESID 83 (E): -1.345 0.056 ----- -0.102 -0.430 0.101 RESID 84 (Q): 1.049 -0.115 ----- -0.615 0.093 0.457 RESID 85 (F): 0.566 0.166 ----- -0.963 -0.215 0.630 RESID 86 (A): -0.336 0.125 ----- -0.777 -0.153 0.231 RESID 87 (L): 0.776 0.122 ----- -0.453 0.847 -0.103 RESID 88 (A): 0.106 0.126 ----- -1.011 -0.399 -0.076 RESID 89 (L): 1.966 0.305 ----- -0.649 0.016 0.478 RESID 90 (K): 2.839 0.237 ----- -1.892 -0.067 0.299 RESID 91 (M): -1.330 0.169 ----- -2.145 ----- -0.183 RESID 92 (S): 1.441 0.179 ----- -2.117 1.242 0.359 RESID 93 (E): 0.160 -0.180 ----- -1.508 0.313 0.628 RESID 94 (Q): 0.701 0.003 ----- -1.161 0.593 0.654 RESID 95 (E): 4.260 -0.234 ----- 1.261 0.641 0.675 RESID 96 (A): 4.489 0.304 ----- -0.492 0.729 0.693 RESID 97 (R): 0.915 -0.367 ----- 2.641 -1.647 -0.129 RESID 98 (E): 4.422 0.211 ----- -0.642 1.105 -0.371 RESID 99 (V): 4.063 0.072 ----- -0.380 0.025 0.706 RESID 100 (N): -0.016 0.026 ----- -0.358 -0.460 0.193 RESID 101 (S): -2.478 0.260 ----- -1.907 0.260 -0.432 RESID 102 (Q): 3.357 0.169 ----- -2.155 0.018 0.153 RESID 103 (E): 1.004 0.070 ----- -1.362 0.263 0.408 RESID 104 (E): 2.325 0.065 ----- -1.221 0.450 0.775 RESID 105 (E): 2.528 0.016 ----- -0.836 ----- 0.324 RESID 106 (E): 0.596 -0.035 ----- -0.526 -0.061 0.457 RESID 107 (E): 0.816 0.073 ----- -0.459 -0.613 0.612 RESID 108 (E): 0.749 0.061 ----- -0.881 -0.800 0.361 RESID 109 (L): 0.220 0.005 ----- -0.400 -0.402 -0.124 RESID 110 (L): 2.148 0.259 ----- -1.048 0.069 -0.179 RESID 111 (R): 0.748 -0.059 ----- -0.820 0.026 0.115 RESID 112 (K): -0.044 0.041 ----- -0.717 0.067 0.146 RESID 113 (A): 0.915 0.088 ----- -0.747 -0.088 0.009 RESID 114 (I): 0.699 0.056 ----- -1.629 0.229 0.507 RESID 115 (A): 2.270 0.145 ----- -1.097 0.108 0.023 RESID 116 (E): -0.598 0.078 ----- -0.941 -0.100 0.029 RESID 117 (S): -0.306 0.090 ----- -1.829 0.101 0.087 RESID 118 (L): 2.475 0.158 ----- -0.981 -0.253 0.211 RESID 119 (N): 3.873 -0.045 ----- -0.771 -0.313 0.510 RESID 120 (S): 0.132 -0.212 ----- 0.542 -0.499 0.440 RESID 121 (C): 2.232 ----- ----- -1.923 2.274 0.226 RESID 124 (S): -0.978 -0.071 ----- -0.008 -0.498 0.260 RESID 125 (D): -2.837 -0.132 ----- -0.004 -0.603 -0.026 RESID 126 (A): -2.671 0.122 ----- -1.494 -0.279 -0.218 RESID 127 (S): 0.688 -0.050 ----- -0.210 -0.168 0.446 RESID 128 (A): 3.201 0.252 ----- -0.737 1.644 0.822 RESID 129 (T): -3.452 -0.129 ----- -0.946 -0.238 0.525 RESID 130 (R): -0.694 0.022 ----- -0.353 -0.081 0.054 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 53 Average Difference: -0.891 +/- 2.147 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 53 Average Difference: -0.041 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 53 Average Difference: 0.653 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.655 ppm Count: 50 Average Difference: -0.029 +/- 0.661 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 53 Average Difference: -0.274 +/- 0.326 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 124.695 -2.024 RESID -2 (L): HA 4.278 4.278 4.036 0.242 RESID -2 (L): CA 55.285 55.285 55.755 -0.470 RESID -2 (L): CB 41.838 41.838 41.482 0.356 RESID -2 (L): H 8.698 8.698 8.078 0.620 RESID -1 (G): N 109.817 109.817 111.487 -1.670 RESID -1 (G): CA 45.098 45.098 44.572 0.526 RESID -1 (G): H 8.535 8.535 8.179 0.356 RESID 75 (K): N 122.983 122.983 119.461 3.522 RESID 75 (K): HA 4.216 4.216 4.287 -0.071 RESID 75 (K): CA 56.371 56.371 56.590 -0.219 RESID 75 (K): CB 32.488 32.488 33.596 -1.108 RESID 75 (K): H 8.411 8.411 7.855 0.556 RESID 76 (I): N 122.749 122.749 121.419 1.330 RESID 76 (I): HA 4.059 4.059 4.027 0.032 RESID 76 (I): CA 61.181 61.181 61.217 -0.036 RESID 76 (I): CB 38.371 38.371 38.227 0.144 RESID 76 (I): H 8.242 8.242 7.377 0.865 RESID 77 (A): N 127.358 127.358 130.511 -3.153 RESID 77 (A): HA 4.183 4.183 4.506 -0.323 RESID 77 (A): CA 52.609 52.609 51.567 1.042 RESID 77 (A): CB 18.812 18.812 19.971 -1.159 RESID 77 (A): H 8.463 8.463 8.285 0.178 RESID 78 (Q): N 119.077 119.077 120.040 -0.963 RESID 78 (Q): HA 4.214 4.214 4.317 -0.103 RESID 78 (Q): CA 55.596 55.596 55.849 -0.253 RESID 78 (Q): CB 29.016 29.016 29.308 -0.292 RESID 78 (Q): H 8.359 8.359 8.354 0.005 RESID 79 (M): N 121.781 121.781 122.971 -1.190 RESID 79 (M): HA 4.450 4.450 4.842 -0.392 RESID 79 (M): CA 55.906 55.906 55.384 0.522 RESID 79 (M): CB 34.019 34.019 33.257 0.762 RESID 79 (M): H 8.360 8.360 8.176 0.184 RESID 83 (E): N 120.249 120.249 121.152 -0.903 RESID 83 (E): HA 4.056 4.056 4.032 0.024 RESID 83 (E): CA 58.801 58.801 59.282 -0.481 RESID 83 (E): CB 29.315 29.315 29.736 -0.421 RESID 83 (E): H 8.776 8.776 8.723 0.053 RESID 84 (Q): N 119.958 119.958 119.256 0.702 RESID 84 (Q): HA 3.985 3.985 4.071 -0.086 RESID 84 (Q): CA 57.908 57.908 58.611 -0.703 RESID 84 (Q): CB 28.390 28.390 28.793 -0.403 RESID 84 (Q): H 8.037 8.037 7.659 0.378 RESID 85 (F): N 121.733 121.733 121.056 0.677 RESID 85 (F): HA 4.305 4.305 4.179 0.126 RESID 85 (F): CA 60.256 60.256 61.176 -0.920 RESID 85 (F): CB 38.716 38.716 39.110 -0.394 RESID 85 (F): H 8.652 8.652 8.567 0.085 RESID 86 (A): N 121.811 121.811 121.896 -0.085 RESID 86 (A): HA 4.052 4.052 3.889 0.163 RESID 86 (A): CA 54.315 54.315 55.115 -0.800 RESID 86 (A): CB 18.074 18.074 18.430 -0.356 RESID 86 (A): H 8.209 8.209 8.186 0.023 RESID 87 (L): N 119.780 119.780 120.122 -0.342 RESID 87 (L): HA 4.137 4.137 3.973 0.164 RESID 87 (L): CA 56.826 56.826 57.307 -0.481 RESID 87 (L): CB 41.605 41.605 41.393 0.212 RESID 87 (L): H 7.877 7.877 7.892 -0.015 RESID 88 (A): N 122.593 122.593 121.615 0.978 RESID 88 (A): HA 4.052 4.052 3.966 0.086 RESID 88 (A): CA 54.021 54.021 54.830 -0.809 RESID 88 (A): CB 17.768 17.768 18.141 -0.373 RESID 88 (A): H 8.020 8.020 8.045 -0.025 RESID 89 (L): N 120.028 120.028 118.501 1.527 RESID 89 (L): HA 4.052 4.052 3.781 0.271 RESID 89 (L): CA 56.502 56.502 57.340 -0.838 RESID 89 (L): CB 41.538 41.538 41.368 0.170 RESID 89 (L): H 8.021 8.021 7.513 0.508 RESID 90 (K): N 120.483 120.483 120.274 0.209 RESID 90 (K): HA 4.148 4.148 3.983 0.165 RESID 90 (K): CA 57.557 57.557 59.288 -1.731 RESID 90 (K): CB 32.215 32.215 32.430 -0.215 RESID 90 (K): H 7.896 7.896 7.781 0.115 RESID 91 (M): N 119.156 119.156 118.823 0.333 RESID 91 (M): HA 4.291 4.291 4.308 -0.017 RESID 91 (M): CA 56.541 56.541 59.108 -2.567 RESID 91 (M): H 8.320 8.320 8.446 -0.126 RESID 92 (S): N 116.382 116.382 116.110 0.272 RESID 92 (S): HA 4.291 4.291 4.318 -0.027 RESID 92 (S): CA 59.584 59.584 62.211 -2.627 RESID 92 (S): CB 63.074 63.074 62.920 0.154 RESID 92 (S): H 8.297 8.297 7.830 0.467 RESID 93 (E): N 122.202 122.202 121.183 1.019 RESID 93 (E): HA 4.135 4.135 3.986 0.149 RESID 93 (E): CA 57.508 57.508 59.241 -1.733 RESID 93 (E): CB 29.613 29.613 29.411 0.202 RESID 93 (E): H 8.313 8.313 7.721 0.592 RESID 94 (Q): N 119.546 119.546 119.134 0.412 RESID 94 (Q): HA 4.135 4.135 4.125 0.010 RESID 94 (Q): CA 56.877 56.877 58.478 -1.601 RESID 94 (Q): CB 28.826 28.826 28.764 0.062 RESID 94 (Q): H 8.177 8.177 8.012 0.165 RESID 95 (E): N 121.030 121.030 116.972 4.058 RESID 95 (E): HA 4.066 4.066 4.200 -0.134 RESID 95 (E): CA 57.161 57.161 56.774 0.387 RESID 95 (E): CB 29.906 29.906 29.769 0.137 RESID 95 (E): H 8.281 8.281 7.739 0.542 RESID 96 (A): N 123.530 123.530 119.706 3.824 RESID 96 (A): HA 4.183 4.183 4.064 0.119 RESID 96 (A): CA 52.759 52.759 52.644 0.115 RESID 96 (A): CB 18.405 18.405 17.103 1.302 RESID 96 (A): H 8.242 8.242 7.609 0.633 RESID 97 (R): N 119.624 119.624 119.014 0.610 RESID 97 (R): HA 4.209 4.209 4.007 0.202 RESID 97 (R): CA 56.469 56.469 58.491 -2.022 RESID 97 (R): CB 30.641 30.641 30.655 -0.014 RESID 97 (R): H 8.131 8.131 7.827 0.304 RESID 98 (E): N 121.837 121.837 114.252 7.585 RESID 98 (E): HA 4.177 4.177 4.321 -0.143 RESID 98 (E): CA 56.531 56.531 56.084 0.447 RESID 98 (E): CB 29.665 29.665 30.597 -0.932 RESID 98 (E): H 8.374 8.374 8.427 -0.053 RESID 99 (V): N 121.265 121.265 120.035 1.230 RESID 99 (V): HA 3.974 3.974 4.097 -0.123 RESID 99 (V): CA 62.503 62.503 61.420 1.083 RESID 99 (V): CB 32.457 32.457 32.404 0.053 RESID 99 (V): H 8.261 8.261 7.872 0.389 RESID 100 (N): N 122.280 122.280 121.822 0.458 RESID 100 (N): HA 4.718 4.718 4.767 -0.049 RESID 100 (N): CA 53.117 53.117 53.390 -0.273 RESID 100 (N): CB 38.768 38.768 39.685 -0.917 RESID 100 (N): H 8.639 8.639 8.440 0.199 RESID 101 (S): N 117.046 117.046 120.392 -3.346 RESID 101 (S): HA 4.349 4.349 4.334 0.015 RESID 101 (S): CA 58.970 58.970 61.546 -2.576 RESID 101 (S): CB 63.397 63.397 62.754 0.643 RESID 101 (S): H 8.542 8.542 8.875 -0.333 RESID 102 (Q): N 122.514 122.514 120.402 2.112 RESID 102 (Q): HA 4.203 4.203 4.090 0.113 RESID 102 (Q): CA 57.170 57.170 58.974 -1.804 RESID 102 (Q): CB 28.389 28.389 27.830 0.559 RESID 102 (Q): H 8.594 8.594 8.604 -0.010 RESID 103 (E): N 120.874 120.874 120.322 0.552 RESID 103 (E): HA 4.093 4.093 4.054 0.039 RESID 103 (E): CA 57.993 57.993 59.268 -1.275 RESID 103 (E): CB 29.489 29.489 29.407 0.083 RESID 103 (E): H 8.496 8.496 7.851 0.645 RESID 104 (E): N 120.874 120.874 119.861 1.013 RESID 104 (E): HA 4.122 4.122 4.026 0.096 RESID 104 (E): CA 57.847 57.847 59.208 -1.361 RESID 104 (E): CB 29.643 29.643 29.520 0.123 RESID 104 (E): H 8.379 8.379 7.731 0.648 RESID 105 (E): N 121.421 121.421 119.933 1.488 RESID 105 (E): HA 4.121 4.121 3.986 0.135 RESID 105 (E): CA 58.082 58.082 59.523 -1.441 RESID 105 (E): H 8.437 8.437 7.727 0.710 RESID 106 (E): N 120.640 120.640 118.297 2.343 RESID 106 (E): HA 4.004 4.004 4.056 -0.052 RESID 106 (E): CA 58.675 58.675 58.990 -0.315 RESID 106 (E): CB 29.321 29.321 29.262 0.059 RESID 106 (E): H 8.463 8.463 7.664 0.799 RESID 107 (E): N 120.249 120.249 120.532 -0.283 RESID 107 (E): HA 4.045 4.045 3.939 0.106 RESID 107 (E): CA 59.002 59.002 59.612 -0.610 RESID 107 (E): CB 29.036 29.036 29.561 -0.524 RESID 107 (E): H 8.385 8.385 8.220 0.165 RESID 108 (E): N 120.902 120.902 118.921 1.981 RESID 108 (E): HA 4.128 4.128 4.067 0.061 RESID 108 (E): CA 58.402 58.402 59.163 -0.761 RESID 108 (E): CB 28.820 28.820 29.258 -0.438 RESID 108 (E): H 8.125 8.125 7.921 0.204 RESID 109 (L): N 120.327 120.327 119.926 0.401 RESID 109 (L): HA 3.994 3.994 4.026 -0.032 RESID 109 (L): CA 57.460 57.460 57.519 -0.059 RESID 109 (L): CB 41.485 41.485 41.745 -0.259 RESID 109 (L): H 8.085 8.085 7.340 0.745 RESID 110 (L): N 121.108 121.108 120.182 0.926 RESID 110 (L): HA 4.155 4.155 3.966 0.189 RESID 110 (L): CA 57.197 57.197 58.028 -0.831 RESID 110 (L): CB 41.472 41.472 41.652 -0.180 RESID 110 (L): H 7.948 7.948 7.710 0.238 RESID 111 (R): N 119.390 119.390 118.532 0.858 RESID 111 (R): HA 3.902 3.902 3.896 0.006 RESID 111 (R): CA 59.013 59.013 60.088 -1.075 RESID 111 (R): CB 29.965 29.965 29.836 0.129 RESID 111 (R): H 8.111 8.111 8.184 -0.073 RESID 112 (K): N 120.418 120.418 120.543 -0.125 RESID 112 (K): HA 4.059 4.059 4.006 0.053 RESID 112 (K): CA 58.715 58.715 59.548 -0.833 RESID 112 (K): CB 32.443 32.443 32.313 0.130 RESID 112 (K): H 8.273 8.273 7.850 0.423 RESID 113 (A): N 122.758 122.758 122.199 0.559 RESID 113 (A): HA 4.169 4.169 4.124 0.045 RESID 113 (A): CA 54.293 54.293 54.886 -0.593 RESID 113 (A): CB 18.053 18.053 18.491 -0.439 RESID 113 (A): H 7.978 7.978 7.572 0.406 RESID 114 (I): N 120.171 120.171 119.392 0.779 RESID 114 (I): HA 3.766 3.766 3.736 0.030 RESID 114 (I): CA 63.420 63.420 64.974 -1.554 RESID 114 (I): CB 38.078 38.078 37.913 0.165 RESID 114 (I): H 8.229 8.229 7.995 0.234 RESID 115 (A): N 123.999 123.999 122.335 1.664 RESID 115 (A): HA 4.107 4.107 3.891 0.216 RESID 115 (A): CA 54.321 54.321 55.713 -1.392 RESID 115 (A): CB 18.054 18.054 17.975 0.079 RESID 115 (A): H 8.072 8.072 8.679 -0.607 RESID 116 (E): N 118.140 118.140 118.680 -0.540 RESID 116 (E): HA 4.120 4.120 3.972 0.148 RESID 116 (E): CA 57.776 57.776 59.466 -1.690 RESID 116 (E): CB 29.311 29.311 29.654 -0.343 RESID 116 (E): H 8.313 8.313 8.338 -0.025 RESID 117 (S): N 115.640 115.640 114.099 1.541 RESID 117 (S): HA 4.291 4.291 4.203 0.088 RESID 117 (S): CA 59.647 59.647 60.926 -1.279 RESID 117 (S): CB 63.022 63.022 63.509 -0.487 RESID 117 (S): H 8.040 8.040 7.711 0.329 RESID 118 (L): N 122.593 122.593 119.672 2.921 RESID 118 (L): HA 4.224 4.224 4.220 0.004 RESID 118 (L): CA 55.875 55.875 56.775 -0.900 RESID 118 (L): CB 41.794 41.794 42.158 -0.364 RESID 118 (L): H 7.968 7.968 7.887 0.081 RESID 119 (N): N 117.828 117.828 115.469 2.359 RESID 119 (N): HA 4.634 4.634 4.646 -0.012 RESID 119 (N): CA 53.533 53.533 54.035 -0.502 RESID 119 (N): CB 38.545 38.545 38.697 -0.152 RESID 119 (N): H 8.183 8.183 8.337 -0.154 RESID 120 (S): N 115.484 115.484 115.882 -0.398 RESID 120 (S): HA 4.332 4.332 4.419 -0.087 RESID 120 (S): CA 58.417 58.417 58.678 -0.261 RESID 120 (S): CB 63.386 63.386 64.130 -0.744 RESID 120 (S): H 8.183 8.183 7.631 0.552 RESID 121 (C): N 123.139 123.139 122.741 0.398 RESID 121 (C): CA 55.898 55.898 58.377 -2.478 RESID 121 (C): CB 30.564 30.564 28.515 2.049 RESID 121 (C): H 8.450 8.450 8.270 0.180 RESID 124 (S): N 116.031 116.031 116.789 -0.758 RESID 124 (S): HA 4.311 4.311 4.322 -0.011 RESID 124 (S): CA 58.360 58.360 57.996 0.364 RESID 124 (S): CB 63.486 63.486 64.093 -0.607 RESID 124 (S): H 8.587 8.587 8.145 0.442 RESID 125 (D): N 122.514 122.514 121.449 1.065 RESID 125 (D): HA 4.555 4.555 4.544 0.011 RESID 125 (D): CA 54.016 54.016 54.393 -0.377 RESID 125 (D): CB 40.864 40.864 42.149 -1.285 RESID 125 (D): H 8.424 8.424 8.118 0.306 RESID 126 (A): N 124.858 124.858 127.795 -2.937 RESID 126 (A): HA 4.223 4.223 4.141 0.082 RESID 126 (A): CA 52.755 52.755 54.109 -1.354 RESID 126 (A): CB 18.695 18.695 18.962 -0.267 RESID 126 (A): H 8.398 8.398 8.680 -0.282 RESID 127 (S): N 114.781 114.781 113.613 1.168 RESID 127 (S): HA 4.296 4.296 4.420 -0.124 RESID 127 (S): CA 58.476 58.476 58.857 -0.381 RESID 127 (S): CB 63.408 63.408 63.851 -0.443 RESID 127 (S): H 8.398 8.398 8.145 0.253 RESID 128 (A): N 125.639 125.639 121.502 4.137 RESID 128 (A): HA 4.286 4.286 4.056 0.230 RESID 128 (A): CA 52.412 52.412 53.235 -0.823 RESID 128 (A): CB 19.000 19.000 17.422 1.577 RESID 128 (A): H 8.261 8.261 7.793 0.468 RESID 129 (T): N 113.687 113.687 115.497 -1.810 RESID 129 (T): HA 4.223 4.223 4.254 -0.031 RESID 129 (T): CA 61.793 61.793 61.969 -0.176 RESID 129 (T): CB 69.378 69.378 69.578 -0.200 RESID 129 (T): H 8.196 8.196 7.744 0.452 RESID 130 (R): N 124.467 124.467 127.238 -2.771 RESID 130 (R): HA 4.373 4.373 4.292 0.081 RESID 130 (R): CA 55.568 55.568 56.484 -0.916 RESID 130 (R): CB 30.647 30.647 30.779 -0.132 RESID 130 (R): H 8.450 8.450 8.745 -0.295 N HA C CA CB H RESID -1 (G): -1.670 ----- ----- 0.526 ----- 0.356 RESID 75 (K): 3.522 -0.071 ----- -0.219 -1.108 0.556 RESID 76 (I): 1.330 0.032 ----- -0.036 0.144 0.865 RESID 77 (A): -3.153 -0.323 ----- 1.042 -1.159 0.178 RESID 78 (Q): -0.963 -0.103 ----- -0.253 -0.292 0.005 RESID 79 (M): -1.190 -0.392 ----- 0.522 0.762 0.184 RESID 83 (E): -0.903 0.024 ----- -0.481 -0.421 0.053 RESID 84 (Q): 0.702 -0.086 ----- -0.703 -0.403 0.378 RESID 85 (F): 0.677 0.126 ----- -0.920 -0.394 0.085 RESID 86 (A): -0.085 0.163 ----- -0.800 -0.356 0.023 RESID 87 (L): -0.342 0.164 ----- -0.481 0.212 -0.015 RESID 88 (A): 0.978 0.086 ----- -0.809 -0.373 -0.025 RESID 89 (L): 1.527 0.271 ----- -0.838 0.170 0.508 RESID 90 (K): 0.209 0.165 ----- -1.731 -0.215 0.115 RESID 91 (M): 0.333 -0.017 ----- -2.567 ----- -0.126 RESID 92 (S): 0.272 -0.027 ----- -2.627 0.154 0.467 RESID 93 (E): 1.019 0.149 ----- -1.733 0.202 0.592 RESID 94 (Q): 0.412 0.010 ----- -1.601 0.062 0.165 RESID 95 (E): 4.058 -0.134 ----- 0.387 0.137 0.542 RESID 96 (A): 3.824 0.119 ----- 0.115 1.302 0.633 RESID 97 (R): 0.610 0.202 ----- -2.022 -0.014 0.304 RESID 98 (E): 7.585 -0.143 ----- 0.447 -0.932 -0.053 RESID 99 (V): 1.230 -0.123 ----- 1.083 0.053 0.389 RESID 100 (N): 0.458 -0.049 ----- -0.273 -0.917 0.199 RESID 101 (S): -3.346 0.015 ----- -2.576 0.643 -0.333 RESID 102 (Q): 2.112 0.113 ----- -1.804 0.559 -0.010 RESID 103 (E): 0.552 0.039 ----- -1.275 0.083 0.645 RESID 104 (E): 1.013 0.096 ----- -1.361 0.123 0.648 RESID 105 (E): 1.488 0.135 ----- -1.441 ----- 0.710 RESID 106 (E): 2.343 -0.052 ----- -0.315 0.059 0.799 RESID 107 (E): -0.283 0.106 ----- -0.610 -0.524 0.165 RESID 108 (E): 1.981 0.061 ----- -0.761 -0.438 0.204 RESID 109 (L): 0.401 -0.032 ----- -0.059 -0.259 0.745 RESID 110 (L): 0.926 0.189 ----- -0.831 -0.180 0.238 RESID 111 (R): 0.858 0.006 ----- -1.075 0.129 -0.073 RESID 112 (K): -0.125 0.053 ----- -0.833 0.130 0.423 RESID 113 (A): 0.559 0.045 ----- -0.593 -0.439 0.406 RESID 114 (I): 0.779 0.030 ----- -1.554 0.165 0.234 RESID 115 (A): 1.664 0.216 ----- -1.392 0.079 -0.607 RESID 116 (E): -0.540 0.148 ----- -1.690 -0.343 -0.025 RESID 117 (S): 1.541 0.088 ----- -1.279 -0.487 0.329 RESID 118 (L): 2.921 0.004 ----- -0.900 -0.364 0.081 RESID 119 (N): 2.359 -0.012 ----- -0.502 -0.152 -0.154 RESID 120 (S): -0.398 -0.087 ----- -0.261 -0.744 0.552 RESID 121 (C): 0.398 ----- ----- -2.478 2.049 0.180 RESID 124 (S): -0.758 -0.011 ----- 0.364 -0.607 0.442 RESID 125 (D): 1.065 0.011 ----- -0.377 -1.285 0.306 RESID 126 (A): -2.937 0.082 ----- -1.354 -0.267 -0.282 RESID 127 (S): 1.168 -0.124 ----- -0.381 -0.443 0.253 RESID 128 (A): 4.137 0.230 ----- -0.823 1.577 0.468 RESID 129 (T): -1.810 -0.031 ----- -0.176 -0.200 0.452 RESID 130 (R): -2.771 0.081 ----- -0.916 -0.132 -0.295 DATA CS_STAT_INFO N RMS: 2.045 ppm Count: 53 Average Difference: -0.636 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 53 Average Difference: -0.026 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 53 Average Difference: 0.787 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.623 ppm Count: 50 Average Difference: 0.086 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 53 Average Difference: -0.255 +/- 0.315 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 115.194 7.477 RESID -2 (L): HA 4.278 4.278 4.620 -0.342 RESID -2 (L): CA 55.285 55.285 55.632 -0.346 RESID -2 (L): CB 41.838 41.838 43.052 -1.214 RESID -2 (L): H 8.698 8.698 8.057 0.641 RESID -1 (G): N 109.817 109.817 104.879 4.938 RESID -1 (G): CA 45.098 45.098 44.627 0.471 RESID -1 (G): H 8.535 8.535 7.620 0.915 RESID 75 (K): N 122.983 122.983 120.036 2.947 RESID 75 (K): HA 4.216 4.216 4.284 -0.068 RESID 75 (K): CA 56.371 56.371 56.248 0.123 RESID 75 (K): CB 32.488 32.488 32.906 -0.418 RESID 75 (K): H 8.411 8.411 7.777 0.634 RESID 76 (I): N 122.749 122.749 121.514 1.235 RESID 76 (I): HA 4.059 4.059 4.089 -0.030 RESID 76 (I): CA 61.181 61.181 59.374 1.807 RESID 76 (I): CB 38.371 38.371 36.881 1.490 RESID 76 (I): H 8.242 8.242 7.303 0.939 RESID 77 (A): N 127.358 127.358 131.791 -4.433 RESID 77 (A): HA 4.183 4.183 4.281 -0.098 RESID 77 (A): CA 52.609 52.609 51.513 1.096 RESID 77 (A): CB 18.812 18.812 19.517 -0.705 RESID 77 (A): H 8.463 8.463 8.084 0.379 RESID 78 (Q): N 119.077 119.077 119.462 -0.385 RESID 78 (Q): HA 4.214 4.214 4.210 0.004 RESID 78 (Q): CA 55.596 55.596 56.199 -0.603 RESID 78 (Q): CB 29.016 29.016 29.263 -0.247 RESID 78 (Q): H 8.359 8.359 8.368 -0.009 RESID 79 (M): N 121.781 121.781 121.719 0.062 RESID 79 (M): HA 4.450 4.450 4.641 -0.191 RESID 79 (M): CA 55.906 55.906 55.585 0.321 RESID 79 (M): CB 34.019 34.019 33.060 0.959 RESID 79 (M): H 8.360 8.360 8.414 -0.054 RESID 83 (E): N 120.249 120.249 121.217 -0.968 RESID 83 (E): HA 4.056 4.056 4.102 -0.046 RESID 83 (E): CA 58.801 58.801 58.968 -0.167 RESID 83 (E): CB 29.315 29.315 29.603 -0.288 RESID 83 (E): H 8.776 8.776 8.806 -0.030 RESID 84 (Q): N 119.958 119.958 119.259 0.699 RESID 84 (Q): HA 3.985 3.985 4.073 -0.088 RESID 84 (Q): CA 57.908 57.908 58.556 -0.648 RESID 84 (Q): CB 28.390 28.390 28.738 -0.348 RESID 84 (Q): H 8.037 8.037 7.581 0.456 RESID 85 (F): N 121.733 121.733 120.863 0.870 RESID 85 (F): HA 4.305 4.305 4.142 0.163 RESID 85 (F): CA 60.256 60.256 61.070 -0.814 RESID 85 (F): CB 38.716 38.716 39.019 -0.303 RESID 85 (F): H 8.652 8.652 7.999 0.653 RESID 86 (A): N 121.811 121.811 122.025 -0.214 RESID 86 (A): HA 4.052 4.052 3.861 0.191 RESID 86 (A): CA 54.315 54.315 54.955 -0.639 RESID 86 (A): CB 18.074 18.074 18.045 0.029 RESID 86 (A): H 8.209 8.209 7.985 0.224 RESID 87 (L): N 119.780 119.780 119.783 -0.003 RESID 87 (L): HA 4.137 4.137 3.907 0.230 RESID 87 (L): CA 56.826 56.826 57.755 -0.929 RESID 87 (L): CB 41.605 41.605 41.853 -0.248 RESID 87 (L): H 7.877 7.877 7.930 -0.053 RESID 88 (A): N 122.593 122.593 121.797 0.796 RESID 88 (A): HA 4.052 4.052 3.906 0.146 RESID 88 (A): CA 54.021 54.021 55.030 -1.009 RESID 88 (A): CB 17.768 17.768 17.980 -0.212 RESID 88 (A): H 8.020 8.020 7.810 0.210 RESID 89 (L): N 120.028 120.028 119.193 0.835 RESID 89 (L): HA 4.052 4.052 3.778 0.274 RESID 89 (L): CA 56.502 56.502 57.198 -0.696 RESID 89 (L): CB 41.538 41.538 41.309 0.229 RESID 89 (L): H 8.021 8.021 7.462 0.559 RESID 90 (K): N 120.483 120.483 119.442 1.041 RESID 90 (K): HA 4.148 4.148 3.873 0.275 RESID 90 (K): CA 57.557 57.557 59.527 -1.970 RESID 90 (K): CB 32.215 32.215 32.383 -0.168 RESID 90 (K): H 7.896 7.896 7.674 0.222 RESID 91 (M): N 119.156 119.156 117.126 2.030 RESID 91 (M): HA 4.291 4.291 4.570 -0.279 RESID 91 (M): CA 56.541 56.541 56.934 -0.393 RESID 91 (M): H 8.320 8.320 8.036 0.284 RESID 92 (S): N 116.382 116.382 114.989 1.393 RESID 92 (S): HA 4.291 4.291 4.335 -0.044 RESID 92 (S): CA 59.584 59.584 61.366 -1.782 RESID 92 (S): CB 63.074 63.074 62.017 1.057 RESID 92 (S): H 8.297 8.297 8.119 0.178 RESID 93 (E): N 122.202 122.202 121.115 1.087 RESID 93 (E): HA 4.135 4.135 4.040 0.095 RESID 93 (E): CA 57.508 57.508 59.161 -1.653 RESID 93 (E): CB 29.613 29.613 29.108 0.505 RESID 93 (E): H 8.313 8.313 7.761 0.552 RESID 94 (Q): N 119.546 119.546 118.305 1.241 RESID 94 (Q): HA 4.135 4.135 4.149 -0.014 RESID 94 (Q): CA 56.877 56.877 57.716 -0.839 RESID 94 (Q): CB 28.826 28.826 28.540 0.286 RESID 94 (Q): H 8.177 8.177 7.583 0.594 RESID 95 (E): N 121.030 121.030 117.064 3.966 RESID 95 (E): HA 4.066 4.066 4.219 -0.153 RESID 95 (E): CA 57.161 57.161 56.647 0.514 RESID 95 (E): CB 29.906 29.906 29.793 0.113 RESID 95 (E): H 8.281 8.281 7.624 0.657 RESID 96 (A): N 123.530 123.530 119.271 4.259 RESID 96 (A): HA 4.183 4.183 4.000 0.183 RESID 96 (A): CA 52.759 52.759 52.956 -0.197 RESID 96 (A): CB 18.405 18.405 16.889 1.516 RESID 96 (A): H 8.242 8.242 7.452 0.790 RESID 97 (R): N 119.624 119.624 119.494 0.130 RESID 97 (R): HA 4.209 4.209 4.142 0.067 RESID 97 (R): CA 56.469 56.469 57.784 -1.315 RESID 97 (R): CB 30.641 30.641 31.161 -0.520 RESID 97 (R): H 8.131 8.131 7.816 0.315 RESID 98 (E): N 121.837 121.837 118.583 3.254 RESID 98 (E): HA 4.177 4.177 4.171 0.006 RESID 98 (E): CA 56.531 56.531 56.825 -0.294 RESID 98 (E): CB 29.665 29.665 28.753 0.912 RESID 98 (E): H 8.374 8.374 8.512 -0.138 RESID 99 (V): N 121.265 121.265 119.246 2.019 RESID 99 (V): HA 3.974 3.974 3.860 0.114 RESID 99 (V): CA 62.503 62.503 62.556 -0.053 RESID 99 (V): CB 32.457 32.457 32.422 0.035 RESID 99 (V): H 8.261 8.261 7.732 0.529 RESID 100 (N): N 122.280 122.280 121.829 0.451 RESID 100 (N): HA 4.718 4.718 4.689 0.029 RESID 100 (N): CA 53.117 53.117 53.938 -0.821 RESID 100 (N): CB 38.768 38.768 38.820 -0.052 RESID 100 (N): H 8.639 8.639 8.513 0.126 RESID 101 (S): N 117.046 117.046 120.824 -3.778 RESID 101 (S): HA 4.349 4.349 4.002 0.347 RESID 101 (S): CA 58.970 58.970 61.180 -2.210 RESID 101 (S): CB 63.397 63.397 63.007 0.390 RESID 101 (S): H 8.542 8.542 8.927 -0.385 RESID 102 (Q): N 122.514 122.514 122.852 -0.338 RESID 102 (Q): HA 4.203 4.203 4.247 -0.044 RESID 102 (Q): CA 57.170 57.170 58.804 -1.634 RESID 102 (Q): CB 28.389 28.389 28.381 0.008 RESID 102 (Q): H 8.594 8.594 8.527 0.067 RESID 103 (E): N 120.874 120.874 120.140 0.734 RESID 103 (E): HA 4.093 4.093 4.011 0.082 RESID 103 (E): CA 57.993 57.993 59.635 -1.642 RESID 103 (E): CB 29.489 29.489 29.452 0.037 RESID 103 (E): H 8.496 8.496 8.108 0.388 RESID 104 (E): N 120.874 120.874 119.057 1.817 RESID 104 (E): HA 4.122 4.122 4.049 0.073 RESID 104 (E): CA 57.847 57.847 59.188 -1.341 RESID 104 (E): CB 29.643 29.643 29.569 0.074 RESID 104 (E): H 8.379 8.379 7.724 0.655 RESID 105 (E): N 121.421 121.421 119.791 1.630 RESID 105 (E): HA 4.121 4.121 4.053 0.068 RESID 105 (E): CA 58.082 58.082 59.128 -1.046 RESID 105 (E): H 8.437 8.437 7.788 0.649 RESID 106 (E): N 120.640 120.640 120.278 0.362 RESID 106 (E): HA 4.004 4.004 3.965 0.039 RESID 106 (E): CA 58.675 58.675 59.581 -0.906 RESID 106 (E): CB 29.321 29.321 29.657 -0.336 RESID 106 (E): H 8.463 8.463 8.405 0.058 RESID 107 (E): N 120.249 120.249 119.281 0.968 RESID 107 (E): HA 4.045 4.045 4.026 0.019 RESID 107 (E): CA 59.002 59.002 59.107 -0.105 RESID 107 (E): CB 29.036 29.036 29.458 -0.422 RESID 107 (E): H 8.385 8.385 7.721 0.664 RESID 108 (E): N 120.902 120.902 120.177 0.725 RESID 108 (E): HA 4.128 4.128 4.072 0.056 RESID 108 (E): CA 58.402 58.402 59.254 -0.852 RESID 108 (E): CB 28.820 28.820 29.582 -0.763 RESID 108 (E): H 8.125 8.125 7.612 0.513 RESID 109 (L): N 120.327 120.327 120.098 0.229 RESID 109 (L): HA 3.994 3.994 3.984 0.010 RESID 109 (L): CA 57.460 57.460 57.763 -0.303 RESID 109 (L): CB 41.485 41.485 41.850 -0.365 RESID 109 (L): H 8.085 8.085 8.358 -0.273 RESID 110 (L): N 121.108 121.108 119.470 1.638 RESID 110 (L): HA 4.155 4.155 3.928 0.227 RESID 110 (L): CA 57.197 57.197 58.438 -1.241 RESID 110 (L): CB 41.472 41.472 41.384 0.088 RESID 110 (L): H 7.948 7.948 7.843 0.105 RESID 111 (R): N 119.390 119.390 119.077 0.313 RESID 111 (R): HA 3.902 3.902 3.894 0.008 RESID 111 (R): CA 59.013 59.013 59.681 -0.668 RESID 111 (R): CB 29.965 29.965 30.051 -0.086 RESID 111 (R): H 8.111 8.111 7.868 0.243 RESID 112 (K): N 120.418 120.418 119.577 0.841 RESID 112 (K): HA 4.059 4.059 4.026 0.033 RESID 112 (K): CA 58.715 58.715 59.327 -0.612 RESID 112 (K): CB 32.443 32.443 32.383 0.060 RESID 112 (K): H 8.273 8.273 7.915 0.358 RESID 113 (A): N 122.758 122.758 122.223 0.535 RESID 113 (A): HA 4.169 4.169 4.045 0.124 RESID 113 (A): CA 54.293 54.293 55.207 -0.914 RESID 113 (A): CB 18.053 18.053 18.280 -0.227 RESID 113 (A): H 7.978 7.978 7.819 0.159 RESID 114 (I): N 120.171 120.171 118.912 1.259 RESID 114 (I): HA 3.766 3.766 3.686 0.080 RESID 114 (I): CA 63.420 63.420 62.966 0.454 RESID 114 (I): CB 38.078 38.078 36.331 1.747 RESID 114 (I): H 8.229 8.229 7.576 0.653 RESID 115 (A): N 123.999 123.999 122.111 1.888 RESID 115 (A): HA 4.107 4.107 3.981 0.126 RESID 115 (A): CA 54.321 54.321 55.520 -1.199 RESID 115 (A): CB 18.054 18.054 17.980 0.074 RESID 115 (A): H 8.072 8.072 7.813 0.259 RESID 116 (E): N 118.140 118.140 119.109 -0.969 RESID 116 (E): HA 4.120 4.120 4.052 0.068 RESID 116 (E): CA 57.776 57.776 59.051 -1.275 RESID 116 (E): CB 29.311 29.311 29.434 -0.123 RESID 116 (E): H 8.313 8.313 8.295 0.018 RESID 117 (S): N 115.640 115.640 115.672 -0.032 RESID 117 (S): HA 4.291 4.291 4.164 0.127 RESID 117 (S): CA 59.647 59.647 61.878 -2.231 RESID 117 (S): CB 63.022 63.022 63.131 -0.109 RESID 117 (S): H 8.040 8.040 8.031 0.009 RESID 118 (L): N 122.593 122.593 118.933 3.660 RESID 118 (L): HA 4.224 4.224 4.034 0.190 RESID 118 (L): CA 55.875 55.875 57.022 -1.147 RESID 118 (L): CB 41.794 41.794 42.052 -0.258 RESID 118 (L): H 7.968 7.968 7.638 0.330 RESID 119 (N): N 117.828 117.828 113.726 4.102 RESID 119 (N): HA 4.634 4.634 4.627 0.007 RESID 119 (N): CA 53.533 53.533 54.325 -0.792 RESID 119 (N): CB 38.545 38.545 38.874 -0.329 RESID 119 (N): H 8.183 8.183 7.589 0.594 RESID 120 (S): N 115.484 115.484 115.190 0.294 RESID 120 (S): HA 4.332 4.332 4.388 -0.056 RESID 120 (S): CA 58.417 58.417 58.098 0.319 RESID 120 (S): CB 63.386 63.386 64.302 -0.916 RESID 120 (S): H 8.183 8.183 7.255 0.928 RESID 121 (C): N 123.139 123.139 123.084 0.055 RESID 121 (C): CA 55.898 55.898 59.480 -3.582 RESID 121 (C): CB 30.564 30.564 28.896 1.668 RESID 121 (C): H 8.450 8.450 8.343 0.107 RESID 124 (S): N 116.031 116.031 116.243 -0.212 RESID 124 (S): HA 4.311 4.311 4.375 -0.064 RESID 124 (S): CA 58.360 58.360 58.444 -0.083 RESID 124 (S): CB 63.486 63.486 63.555 -0.069 RESID 124 (S): H 8.587 8.587 8.242 0.345 RESID 125 (D): N 122.514 122.514 122.931 -0.417 RESID 125 (D): HA 4.555 4.555 4.586 -0.031 RESID 125 (D): CA 54.016 54.016 53.760 0.256 RESID 125 (D): CB 40.864 40.864 42.308 -1.444 RESID 125 (D): H 8.424 8.424 8.385 0.039 RESID 126 (A): N 124.858 124.858 127.402 -2.544 RESID 126 (A): HA 4.223 4.223 4.168 0.055 RESID 126 (A): CA 52.755 52.755 54.303 -1.548 RESID 126 (A): CB 18.695 18.695 18.990 -0.295 RESID 126 (A): H 8.398 8.398 8.602 -0.204 RESID 127 (S): N 114.781 114.781 113.140 1.641 RESID 127 (S): HA 4.296 4.296 4.449 -0.153 RESID 127 (S): CA 58.476 58.476 58.716 -0.240 RESID 127 (S): CB 63.408 63.408 64.175 -0.767 RESID 127 (S): H 8.398 8.398 8.433 -0.035 RESID 128 (A): N 125.639 125.639 120.745 4.894 RESID 128 (A): HA 4.286 4.286 4.067 0.219 RESID 128 (A): CA 52.412 52.412 53.382 -0.970 RESID 128 (A): CB 19.000 19.000 17.383 1.617 RESID 128 (A): H 8.261 8.261 7.546 0.715 RESID 129 (T): N 113.687 113.687 110.224 3.463 RESID 129 (T): HA 4.223 4.223 4.329 -0.106 RESID 129 (T): CA 61.793 61.793 60.874 0.919 RESID 129 (T): CB 69.378 69.378 69.945 -0.567 RESID 129 (T): H 8.196 8.196 7.651 0.545 RESID 130 (R): N 124.467 124.467 123.436 1.031 RESID 130 (R): HA 4.373 4.373 4.382 -0.009 RESID 130 (R): CA 55.568 55.568 56.053 -0.485 RESID 130 (R): CB 30.647 30.647 30.670 -0.023 RESID 130 (R): H 8.450 8.450 8.422 0.028 N HA C CA CB H RESID -1 (G): 4.938 ----- ----- 0.471 ----- 0.915 RESID 75 (K): 2.947 -0.068 ----- 0.123 -0.418 0.634 RESID 76 (I): 1.235 -0.030 ----- 1.807 1.490 0.939 RESID 77 (A): -4.433 -0.098 ----- 1.096 -0.705 0.379 RESID 78 (Q): -0.385 0.004 ----- -0.603 -0.247 -0.009 RESID 79 (M): 0.062 -0.191 ----- 0.321 0.959 -0.054 RESID 83 (E): -0.968 -0.046 ----- -0.167 -0.288 -0.030 RESID 84 (Q): 0.699 -0.088 ----- -0.648 -0.348 0.456 RESID 85 (F): 0.870 0.163 ----- -0.814 -0.303 0.653 RESID 86 (A): -0.214 0.191 ----- -0.639 0.029 0.224 RESID 87 (L): -0.003 0.230 ----- -0.929 -0.248 -0.053 RESID 88 (A): 0.796 0.146 ----- -1.009 -0.212 0.210 RESID 89 (L): 0.835 0.274 ----- -0.696 0.229 0.559 RESID 90 (K): 1.041 0.275 ----- -1.970 -0.168 0.222 RESID 91 (M): 2.030 -0.279 ----- -0.393 ----- 0.284 RESID 92 (S): 1.393 -0.044 ----- -1.782 1.057 0.178 RESID 93 (E): 1.087 0.095 ----- -1.653 0.505 0.552 RESID 94 (Q): 1.241 -0.014 ----- -0.839 0.286 0.594 RESID 95 (E): 3.966 -0.153 ----- 0.514 0.113 0.657 RESID 96 (A): 4.259 0.183 ----- -0.197 1.516 0.790 RESID 97 (R): 0.130 0.067 ----- -1.315 -0.520 0.315 RESID 98 (E): 3.254 0.006 ----- -0.294 0.912 -0.138 RESID 99 (V): 2.019 0.114 ----- -0.053 0.035 0.529 RESID 100 (N): 0.451 0.029 ----- -0.821 -0.052 0.126 RESID 101 (S): -3.778 0.347 ----- -2.210 0.390 -0.385 RESID 102 (Q): -0.338 -0.044 ----- -1.634 0.008 0.067 RESID 103 (E): 0.734 0.082 ----- -1.642 0.037 0.388 RESID 104 (E): 1.817 0.073 ----- -1.341 0.074 0.655 RESID 105 (E): 1.630 0.068 ----- -1.046 ----- 0.649 RESID 106 (E): 0.362 0.039 ----- -0.906 -0.336 0.058 RESID 107 (E): 0.968 0.019 ----- -0.105 -0.422 0.664 RESID 108 (E): 0.725 0.056 ----- -0.852 -0.763 0.513 RESID 109 (L): 0.229 0.010 ----- -0.303 -0.365 -0.273 RESID 110 (L): 1.638 0.227 ----- -1.241 0.088 0.105 RESID 111 (R): 0.313 0.008 ----- -0.668 -0.086 0.243 RESID 112 (K): 0.841 0.033 ----- -0.612 0.060 0.358 RESID 113 (A): 0.535 0.124 ----- -0.914 -0.227 0.159 RESID 114 (I): 1.259 0.080 ----- 0.454 1.747 0.653 RESID 115 (A): 1.888 0.126 ----- -1.199 0.074 0.259 RESID 116 (E): -0.969 0.068 ----- -1.275 -0.123 0.018 RESID 117 (S): -0.032 0.127 ----- -2.231 -0.109 0.009 RESID 118 (L): 3.660 0.190 ----- -1.147 -0.258 0.330 RESID 119 (N): 4.102 0.007 ----- -0.792 -0.329 0.594 RESID 120 (S): 0.294 -0.056 ----- 0.319 -0.916 0.928 RESID 121 (C): 0.055 ----- ----- -3.582 1.668 0.107 RESID 124 (S): -0.212 -0.064 ----- -0.083 -0.069 0.345 RESID 125 (D): -0.417 -0.031 ----- 0.256 -1.444 0.039 RESID 126 (A): -2.544 0.055 ----- -1.548 -0.295 -0.204 RESID 127 (S): 1.641 -0.153 ----- -0.240 -0.767 -0.035 RESID 128 (A): 4.894 0.219 ----- -0.970 1.617 0.715 RESID 129 (T): 3.463 -0.106 ----- 0.919 -0.567 0.545 RESID 130 (R): 1.031 -0.009 ----- -0.485 -0.023 0.028 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 53 Average Difference: -1.104 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 53 Average Difference: -0.035 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 53 Average Difference: 0.678 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 0.700 ppm Count: 50 Average Difference: -0.021 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 53 Average Difference: -0.323 +/- 0.324 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 119.723 2.948 RESID -2 (L): HA 4.278 4.278 3.928 0.350 RESID -2 (L): CA 55.285 55.285 55.979 -0.694 RESID -2 (L): CB 41.838 41.838 41.361 0.477 RESID -2 (L): H 8.698 8.698 7.668 1.030 RESID -1 (G): N 109.817 109.817 106.709 3.108 RESID -1 (G): CA 45.098 45.098 44.312 0.786 RESID -1 (G): H 8.535 8.535 8.167 0.368 RESID 75 (K): N 122.983 122.983 118.957 4.026 RESID 75 (K): HA 4.216 4.216 4.311 -0.095 RESID 75 (K): CA 56.371 56.371 55.769 0.602 RESID 75 (K): CB 32.488 32.488 32.981 -0.493 RESID 75 (K): H 8.411 8.411 7.887 0.524 RESID 76 (I): N 122.749 122.749 121.583 1.166 RESID 76 (I): HA 4.059 4.059 4.098 -0.039 RESID 76 (I): CA 61.181 61.181 59.066 2.115 RESID 76 (I): CB 38.371 38.371 37.185 1.186 RESID 76 (I): H 8.242 8.242 7.377 0.865 RESID 77 (A): N 127.358 127.358 131.641 -4.283 RESID 77 (A): HA 4.183 4.183 4.310 -0.127 RESID 77 (A): CA 52.609 52.609 52.232 0.377 RESID 77 (A): CB 18.812 18.812 19.426 -0.614 RESID 77 (A): H 8.463 8.463 8.345 0.118 RESID 78 (Q): N 119.077 119.077 122.342 -3.265 RESID 78 (Q): HA 4.214 4.214 4.422 -0.208 RESID 78 (Q): CA 55.596 55.596 55.270 0.326 RESID 78 (Q): CB 29.016 29.016 29.958 -0.942 RESID 78 (Q): H 8.359 8.359 8.469 -0.110 RESID 79 (M): N 121.781 121.781 121.937 -0.156 RESID 79 (M): HA 4.450 4.450 4.668 -0.218 RESID 79 (M): CA 55.906 55.906 55.436 0.470 RESID 79 (M): CB 34.019 34.019 33.252 0.767 RESID 79 (M): H 8.360 8.360 8.315 0.045 RESID 83 (E): N 120.249 120.249 121.421 -1.172 RESID 83 (E): HA 4.056 4.056 4.035 0.021 RESID 83 (E): CA 58.801 58.801 58.944 -0.143 RESID 83 (E): CB 29.315 29.315 29.807 -0.492 RESID 83 (E): H 8.776 8.776 8.586 0.190 RESID 84 (Q): N 119.958 119.958 119.584 0.374 RESID 84 (Q): HA 3.985 3.985 4.072 -0.087 RESID 84 (Q): CA 57.908 57.908 58.433 -0.525 RESID 84 (Q): CB 28.390 28.390 28.321 0.069 RESID 84 (Q): H 8.037 8.037 7.736 0.301 RESID 85 (F): N 121.733 121.733 120.816 0.917 RESID 85 (F): HA 4.305 4.305 4.209 0.096 RESID 85 (F): CA 60.256 60.256 61.172 -0.916 RESID 85 (F): CB 38.716 38.716 38.905 -0.189 RESID 85 (F): H 8.652 8.652 8.436 0.216 RESID 86 (A): N 121.811 121.811 121.953 -0.142 RESID 86 (A): HA 4.052 4.052 3.785 0.267 RESID 86 (A): CA 54.315 54.315 55.056 -0.741 RESID 86 (A): CB 18.074 18.074 18.482 -0.408 RESID 86 (A): H 8.209 8.209 8.280 -0.071 RESID 87 (L): N 119.780 119.780 120.144 -0.364 RESID 87 (L): HA 4.137 4.137 3.942 0.195 RESID 87 (L): CA 56.826 56.826 57.420 -0.594 RESID 87 (L): CB 41.605 41.605 41.396 0.209 RESID 87 (L): H 7.877 7.877 8.122 -0.245 RESID 88 (A): N 122.593 122.593 121.443 1.150 RESID 88 (A): HA 4.052 4.052 3.900 0.152 RESID 88 (A): CA 54.021 54.021 55.020 -0.999 RESID 88 (A): CB 17.768 17.768 18.104 -0.336 RESID 88 (A): H 8.020 8.020 7.814 0.206 RESID 89 (L): N 120.028 120.028 118.616 1.412 RESID 89 (L): HA 4.052 4.052 3.815 0.237 RESID 89 (L): CA 56.502 56.502 57.327 -0.825 RESID 89 (L): CB 41.538 41.538 41.395 0.143 RESID 89 (L): H 8.021 8.021 7.411 0.610 RESID 90 (K): N 120.483 120.483 119.031 1.452 RESID 90 (K): HA 4.148 4.148 3.888 0.260 RESID 90 (K): CA 57.557 57.557 59.541 -1.984 RESID 90 (K): CB 32.215 32.215 32.207 0.008 RESID 90 (K): H 7.896 7.896 7.778 0.118 RESID 91 (M): N 119.156 119.156 120.597 -1.441 RESID 91 (M): HA 4.291 4.291 4.358 -0.067 RESID 91 (M): CA 56.541 56.541 58.762 -2.221 RESID 91 (M): H 8.320 8.320 8.142 0.178 RESID 92 (S): N 116.382 116.382 115.203 1.179 RESID 92 (S): HA 4.291 4.291 4.069 0.222 RESID 92 (S): CA 59.584 59.584 61.107 -1.523 RESID 92 (S): CB 63.074 63.074 62.887 0.187 RESID 92 (S): H 8.297 8.297 7.968 0.329 RESID 93 (E): N 122.202 122.202 121.271 0.931 RESID 93 (E): HA 4.135 4.135 4.065 0.070 RESID 93 (E): CA 57.508 57.508 58.905 -1.397 RESID 93 (E): CB 29.613 29.613 29.144 0.469 RESID 93 (E): H 8.313 8.313 7.773 0.540 RESID 94 (Q): N 119.546 119.546 118.307 1.239 RESID 94 (Q): HA 4.135 4.135 4.026 0.109 RESID 94 (Q): CA 56.877 56.877 58.552 -1.675 RESID 94 (Q): CB 28.826 28.826 29.062 -0.236 RESID 94 (Q): H 8.177 8.177 7.864 0.313 RESID 95 (E): N 121.030 121.030 116.167 4.863 RESID 95 (E): HA 4.066 4.066 4.233 -0.167 RESID 95 (E): CA 57.161 57.161 57.128 0.033 RESID 95 (E): CB 29.906 29.906 30.332 -0.426 RESID 95 (E): H 8.281 8.281 7.809 0.472 RESID 96 (A): N 123.530 123.530 120.298 3.232 RESID 96 (A): HA 4.183 4.183 3.939 0.244 RESID 96 (A): CA 52.759 52.759 54.360 -1.601 RESID 96 (A): CB 18.405 18.405 17.730 0.675 RESID 96 (A): H 8.242 8.242 8.363 -0.121 RESID 97 (R): N 119.624 119.624 117.508 2.116 RESID 97 (R): HA 4.209 4.209 4.537 -0.328 RESID 97 (R): CA 56.469 56.469 54.639 1.830 RESID 97 (R): CB 30.641 30.641 31.841 -1.200 RESID 97 (R): H 8.131 8.131 8.106 0.025 RESID 98 (E): N 121.837 121.837 119.284 2.553 RESID 98 (E): HA 4.177 4.177 4.148 0.029 RESID 98 (E): CA 56.531 56.531 58.275 -1.744 RESID 98 (E): CB 29.665 29.665 29.987 -0.322 RESID 98 (E): H 8.374 8.374 8.509 -0.135 RESID 99 (V): N 121.265 121.265 118.877 2.388 RESID 99 (V): HA 3.974 3.974 3.964 0.010 RESID 99 (V): CA 62.503 62.503 62.015 0.488 RESID 99 (V): CB 32.457 32.457 32.203 0.254 RESID 99 (V): H 8.261 8.261 7.602 0.659 RESID 100 (N): N 122.280 122.280 121.885 0.395 RESID 100 (N): HA 4.718 4.718 4.736 -0.018 RESID 100 (N): CA 53.117 53.117 53.297 -0.180 RESID 100 (N): CB 38.768 38.768 39.249 -0.481 RESID 100 (N): H 8.639 8.639 8.353 0.286 RESID 101 (S): N 117.046 117.046 120.829 -3.783 RESID 101 (S): HA 4.349 4.349 4.024 0.325 RESID 101 (S): CA 58.970 58.970 61.758 -2.788 RESID 101 (S): CB 63.397 63.397 63.241 0.156 RESID 101 (S): H 8.542 8.542 8.919 -0.377 RESID 102 (Q): N 122.514 122.514 121.126 1.388 RESID 102 (Q): HA 4.203 4.203 4.044 0.159 RESID 102 (Q): CA 57.170 57.170 59.330 -2.159 RESID 102 (Q): CB 28.389 28.389 28.355 0.034 RESID 102 (Q): H 8.594 8.594 8.654 -0.060 RESID 103 (E): N 120.874 120.874 118.721 2.153 RESID 103 (E): HA 4.093 4.093 4.020 0.073 RESID 103 (E): CA 57.993 57.993 59.393 -1.400 RESID 103 (E): CB 29.489 29.489 29.272 0.217 RESID 103 (E): H 8.496 8.496 7.826 0.670 RESID 104 (E): N 120.874 120.874 118.685 2.189 RESID 104 (E): HA 4.122 4.122 4.258 -0.136 RESID 104 (E): CA 57.847 57.847 58.968 -1.121 RESID 104 (E): CB 29.643 29.643 29.249 0.394 RESID 104 (E): H 8.379 8.379 7.659 0.720 RESID 105 (E): N 121.421 121.421 118.950 2.471 RESID 105 (E): HA 4.121 4.121 4.280 -0.159 RESID 105 (E): CA 58.082 58.082 58.975 -0.893 RESID 105 (E): H 8.437 8.437 8.035 0.402 RESID 106 (E): N 120.640 120.640 119.739 0.901 RESID 106 (E): HA 4.004 4.004 4.023 -0.019 RESID 106 (E): CA 58.675 58.675 59.372 -0.697 RESID 106 (E): CB 29.321 29.321 29.470 -0.149 RESID 106 (E): H 8.463 8.463 7.878 0.585 RESID 107 (E): N 120.249 120.249 119.535 0.714 RESID 107 (E): HA 4.045 4.045 3.999 0.046 RESID 107 (E): CA 59.002 59.002 59.495 -0.493 RESID 107 (E): CB 29.036 29.036 29.436 -0.400 RESID 107 (E): H 8.385 8.385 7.911 0.474 RESID 108 (E): N 120.902 120.902 119.856 1.046 RESID 108 (E): HA 4.128 4.128 4.044 0.084 RESID 108 (E): CA 58.402 58.402 59.178 -0.776 RESID 108 (E): CB 28.820 28.820 29.532 -0.712 RESID 108 (E): H 8.125 8.125 7.676 0.449 RESID 109 (L): N 120.327 120.327 120.134 0.193 RESID 109 (L): HA 3.994 3.994 4.072 -0.078 RESID 109 (L): CA 57.460 57.460 57.991 -0.531 RESID 109 (L): CB 41.485 41.485 41.639 -0.153 RESID 109 (L): H 8.085 8.085 7.672 0.413 RESID 110 (L): N 121.108 121.108 120.363 0.745 RESID 110 (L): HA 4.155 4.155 3.926 0.229 RESID 110 (L): CA 57.197 57.197 58.172 -0.975 RESID 110 (L): CB 41.472 41.472 41.599 -0.127 RESID 110 (L): H 7.948 7.948 7.969 -0.021 RESID 111 (R): N 119.390 119.390 118.348 1.042 RESID 111 (R): HA 3.902 3.902 3.881 0.021 RESID 111 (R): CA 59.013 59.013 59.928 -0.915 RESID 111 (R): CB 29.965 29.965 29.899 0.066 RESID 111 (R): H 8.111 8.111 7.934 0.177 RESID 112 (K): N 120.418 120.418 120.114 0.304 RESID 112 (K): HA 4.059 4.059 4.043 0.016 RESID 112 (K): CA 58.715 58.715 58.945 -0.230 RESID 112 (K): CB 32.443 32.443 32.011 0.432 RESID 112 (K): H 8.273 8.273 7.698 0.575 RESID 113 (A): N 122.758 122.758 122.664 0.094 RESID 113 (A): HA 4.169 4.169 4.105 0.064 RESID 113 (A): CA 54.293 54.293 54.909 -0.616 RESID 113 (A): CB 18.053 18.053 18.294 -0.241 RESID 113 (A): H 7.978 7.978 7.691 0.287 RESID 114 (I): N 120.171 120.171 119.141 1.030 RESID 114 (I): HA 3.766 3.766 3.655 0.111 RESID 114 (I): CA 63.420 63.420 64.529 -1.109 RESID 114 (I): CB 38.078 38.078 37.657 0.421 RESID 114 (I): H 8.229 8.229 7.499 0.730 RESID 115 (A): N 123.999 123.999 121.434 2.565 RESID 115 (A): HA 4.107 4.107 3.945 0.162 RESID 115 (A): CA 54.321 54.321 55.174 -0.853 RESID 115 (A): CB 18.054 18.054 18.227 -0.173 RESID 115 (A): H 8.072 8.072 7.749 0.323 RESID 116 (E): N 118.140 118.140 118.534 -0.394 RESID 116 (E): HA 4.120 4.120 3.984 0.136 RESID 116 (E): CA 57.776 57.776 59.171 -1.395 RESID 116 (E): CB 29.311 29.311 29.643 -0.332 RESID 116 (E): H 8.313 8.313 8.577 -0.264 RESID 117 (S): N 115.640 115.640 113.871 1.769 RESID 117 (S): HA 4.291 4.291 4.221 0.070 RESID 117 (S): CA 59.647 59.647 61.178 -1.531 RESID 117 (S): CB 63.022 63.022 63.113 -0.091 RESID 117 (S): H 8.040 8.040 7.716 0.324 RESID 118 (L): N 122.593 122.593 119.771 2.822 RESID 118 (L): HA 4.224 4.224 4.191 0.033 RESID 118 (L): CA 55.875 55.875 56.506 -0.631 RESID 118 (L): CB 41.794 41.794 41.799 -0.005 RESID 118 (L): H 7.968 7.968 7.526 0.442 RESID 119 (N): N 117.828 117.828 114.661 3.167 RESID 119 (N): HA 4.634 4.634 4.713 -0.079 RESID 119 (N): CA 53.533 53.533 53.714 -0.181 RESID 119 (N): CB 38.545 38.545 38.682 -0.138 RESID 119 (N): H 8.183 8.183 7.586 0.597 RESID 120 (S): N 115.484 115.484 116.046 -0.562 RESID 120 (S): HA 4.332 4.332 4.506 -0.174 RESID 120 (S): CA 58.417 58.417 58.699 -0.282 RESID 120 (S): CB 63.386 63.386 64.159 -0.773 RESID 120 (S): H 8.183 8.183 7.976 0.207 RESID 121 (C): N 123.139 123.139 120.584 2.555 RESID 121 (C): CA 55.898 55.898 58.079 -2.181 RESID 121 (C): CB 30.564 30.564 29.448 1.115 RESID 121 (C): H 8.450 8.450 8.058 0.392 RESID 124 (S): N 116.031 116.031 118.658 -2.627 RESID 124 (S): HA 4.311 4.311 4.324 -0.013 RESID 124 (S): CA 58.360 58.360 58.012 0.348 RESID 124 (S): CB 63.486 63.486 63.982 -0.496 RESID 124 (S): H 8.587 8.587 8.290 0.297 RESID 125 (D): N 122.514 122.514 121.676 0.838 RESID 125 (D): HA 4.555 4.555 4.608 -0.053 RESID 125 (D): CA 54.016 54.016 54.317 -0.301 RESID 125 (D): CB 40.864 40.864 42.049 -1.185 RESID 125 (D): H 8.424 8.424 8.492 -0.068 RESID 126 (A): N 124.858 124.858 130.736 -5.878 RESID 126 (A): HA 4.223 4.223 4.075 0.148 RESID 126 (A): CA 52.755 52.755 54.361 -1.606 RESID 126 (A): CB 18.695 18.695 18.966 -0.271 RESID 126 (A): H 8.398 8.398 8.694 -0.296 RESID 127 (S): N 114.781 114.781 114.099 0.682 RESID 127 (S): HA 4.296 4.296 4.377 -0.081 RESID 127 (S): CA 58.476 58.476 58.361 0.115 RESID 127 (S): CB 63.408 63.408 63.706 -0.298 RESID 127 (S): H 8.398 8.398 8.471 -0.073 RESID 128 (A): N 125.639 125.639 120.962 4.677 RESID 128 (A): HA 4.286 4.286 4.021 0.265 RESID 128 (A): CA 52.412 52.412 53.222 -0.810 RESID 128 (A): CB 19.000 19.000 17.053 1.946 RESID 128 (A): H 8.261 8.261 7.751 0.510 RESID 129 (T): N 113.687 113.687 112.968 0.719 RESID 129 (T): HA 4.223 4.223 4.303 -0.080 RESID 129 (T): CA 61.793 61.793 61.555 0.238 RESID 129 (T): CB 69.378 69.378 69.856 -0.478 RESID 129 (T): H 8.196 8.196 7.607 0.589 RESID 130 (R): N 124.467 124.467 122.802 1.665 RESID 130 (R): HA 4.373 4.373 4.386 -0.013 RESID 130 (R): CA 55.568 55.568 56.516 -0.948 RESID 130 (R): CB 30.647 30.647 30.566 0.081 RESID 130 (R): H 8.450 8.450 8.448 0.002 N HA C CA CB H RESID -1 (G): 3.108 ----- ----- 0.786 ----- 0.368 RESID 75 (K): 4.026 -0.095 ----- 0.602 -0.493 0.524 RESID 76 (I): 1.166 -0.039 ----- 2.115 1.186 0.865 RESID 77 (A): -4.283 -0.127 ----- 0.377 -0.614 0.118 RESID 78 (Q): -3.265 -0.208 ----- 0.326 -0.942 -0.110 RESID 79 (M): -0.156 -0.218 ----- 0.470 0.767 0.045 RESID 83 (E): -1.172 0.021 ----- -0.143 -0.492 0.190 RESID 84 (Q): 0.374 -0.087 ----- -0.525 0.069 0.301 RESID 85 (F): 0.917 0.096 ----- -0.916 -0.189 0.216 RESID 86 (A): -0.142 0.267 ----- -0.741 -0.408 -0.071 RESID 87 (L): -0.364 0.195 ----- -0.594 0.209 -0.245 RESID 88 (A): 1.150 0.152 ----- -0.999 -0.336 0.206 RESID 89 (L): 1.412 0.237 ----- -0.825 0.143 0.610 RESID 90 (K): 1.452 0.260 ----- -1.984 0.008 0.118 RESID 91 (M): -1.441 -0.067 ----- -2.221 ----- 0.178 RESID 92 (S): 1.179 0.222 ----- -1.523 0.187 0.329 RESID 93 (E): 0.931 0.070 ----- -1.397 0.469 0.540 RESID 94 (Q): 1.239 0.109 ----- -1.675 -0.236 0.313 RESID 95 (E): 4.863 -0.167 ----- 0.033 -0.426 0.472 RESID 96 (A): 3.232 0.244 ----- -1.601 0.675 -0.121 RESID 97 (R): 2.116 -0.328 ----- 1.830 -1.200 0.025 RESID 98 (E): 2.553 0.029 ----- -1.744 -0.322 -0.135 RESID 99 (V): 2.388 0.010 ----- 0.488 0.254 0.659 RESID 100 (N): 0.395 -0.018 ----- -0.180 -0.481 0.286 RESID 101 (S): -3.783 0.325 ----- -2.788 0.156 -0.377 RESID 102 (Q): 1.388 0.159 ----- -2.159 0.034 -0.060 RESID 103 (E): 2.153 0.073 ----- -1.400 0.217 0.670 RESID 104 (E): 2.189 -0.136 ----- -1.121 0.394 0.720 RESID 105 (E): 2.471 -0.159 ----- -0.893 ----- 0.402 RESID 106 (E): 0.901 -0.019 ----- -0.697 -0.149 0.585 RESID 107 (E): 0.714 0.046 ----- -0.493 -0.400 0.474 RESID 108 (E): 1.046 0.084 ----- -0.776 -0.712 0.449 RESID 109 (L): 0.193 -0.078 ----- -0.531 -0.153 0.413 RESID 110 (L): 0.745 0.229 ----- -0.975 -0.127 -0.021 RESID 111 (R): 1.042 0.021 ----- -0.915 0.066 0.177 RESID 112 (K): 0.304 0.016 ----- -0.230 0.432 0.575 RESID 113 (A): 0.094 0.064 ----- -0.616 -0.241 0.287 RESID 114 (I): 1.030 0.111 ----- -1.109 0.421 0.730 RESID 115 (A): 2.565 0.162 ----- -0.853 -0.173 0.323 RESID 116 (E): -0.394 0.136 ----- -1.395 -0.332 -0.264 RESID 117 (S): 1.769 0.070 ----- -1.531 -0.091 0.324 RESID 118 (L): 2.822 0.033 ----- -0.631 -0.005 0.442 RESID 119 (N): 3.167 -0.079 ----- -0.181 -0.138 0.597 RESID 120 (S): -0.562 -0.174 ----- -0.282 -0.773 0.207 RESID 121 (C): 2.555 ----- ----- -2.181 1.115 0.392 RESID 124 (S): -2.627 -0.013 ----- 0.348 -0.496 0.297 RESID 125 (D): 0.838 -0.053 ----- -0.301 -1.185 -0.068 RESID 126 (A): -5.878 0.148 ----- -1.606 -0.271 -0.296 RESID 127 (S): 0.682 -0.081 ----- 0.115 -0.298 -0.073 RESID 128 (A): 4.677 0.265 ----- -0.810 1.946 0.510 RESID 129 (T): 0.719 -0.080 ----- 0.238 -0.478 0.589 RESID 130 (R): 1.665 -0.013 ----- -0.948 0.081 0.002 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 53 Average Difference: -0.889 +/- 2.091 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 53 Average Difference: -0.040 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 53 Average Difference: 0.669 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.572 ppm Count: 50 Average Difference: 0.057 +/- 0.575 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 53 Average Difference: -0.278 +/- 0.314 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 116.544 6.127 RESID -2 (L): HA 4.278 4.278 4.663 -0.385 RESID -2 (L): CA 55.285 55.285 54.210 1.075 RESID -2 (L): CB 41.838 41.838 43.837 -1.999 RESID -2 (L): H 8.698 8.698 7.478 1.220 RESID -1 (G): N 109.817 109.817 106.908 2.909 RESID -1 (G): CA 45.098 45.098 44.679 0.419 RESID -1 (G): H 8.535 8.535 7.821 0.714 RESID 75 (K): N 122.983 122.983 120.132 2.851 RESID 75 (K): HA 4.216 4.216 4.232 -0.016 RESID 75 (K): CA 56.371 56.371 56.851 -0.480 RESID 75 (K): CB 32.488 32.488 33.563 -1.075 RESID 75 (K): H 8.411 8.411 7.887 0.524 RESID 76 (I): N 122.749 122.749 121.726 1.023 RESID 76 (I): HA 4.059 4.059 4.011 0.048 RESID 76 (I): CA 61.181 61.181 61.181 0.000 RESID 76 (I): CB 38.371 38.371 38.299 0.072 RESID 76 (I): H 8.242 8.242 7.334 0.908 RESID 77 (A): N 127.358 127.358 130.993 -3.635 RESID 77 (A): HA 4.183 4.183 4.273 -0.090 RESID 77 (A): CA 52.609 52.609 51.642 0.968 RESID 77 (A): CB 18.812 18.812 19.361 -0.549 RESID 77 (A): H 8.463 8.463 8.196 0.267 RESID 78 (Q): N 119.077 119.077 120.905 -1.828 RESID 78 (Q): HA 4.214 4.214 4.325 -0.111 RESID 78 (Q): CA 55.596 55.596 55.641 -0.045 RESID 78 (Q): CB 29.016 29.016 29.318 -0.302 RESID 78 (Q): H 8.359 8.359 8.334 0.025 RESID 79 (M): N 121.781 121.781 121.036 0.745 RESID 79 (M): HA 4.450 4.450 4.627 -0.177 RESID 79 (M): CA 55.906 55.906 55.300 0.606 RESID 79 (M): CB 34.019 34.019 32.309 1.710 RESID 79 (M): H 8.360 8.360 8.490 -0.130 RESID 83 (E): N 120.249 120.249 121.029 -0.780 RESID 83 (E): HA 4.056 4.056 4.092 -0.036 RESID 83 (E): CA 58.801 58.801 59.098 -0.297 RESID 83 (E): CB 29.315 29.315 29.607 -0.292 RESID 83 (E): H 8.776 8.776 8.834 -0.058 RESID 84 (Q): N 119.958 119.958 119.230 0.728 RESID 84 (Q): HA 3.985 3.985 4.073 -0.088 RESID 84 (Q): CA 57.908 57.908 58.575 -0.667 RESID 84 (Q): CB 28.390 28.390 28.784 -0.394 RESID 84 (Q): H 8.037 8.037 7.629 0.408 RESID 85 (F): N 121.733 121.733 120.684 1.049 RESID 85 (F): HA 4.305 4.305 4.083 0.222 RESID 85 (F): CA 60.256 60.256 61.081 -0.825 RESID 85 (F): CB 38.716 38.716 39.010 -0.294 RESID 85 (F): H 8.652 8.652 8.159 0.493 RESID 86 (A): N 121.811 121.811 121.876 -0.065 RESID 86 (A): HA 4.052 4.052 3.896 0.156 RESID 86 (A): CA 54.315 54.315 54.975 -0.660 RESID 86 (A): CB 18.074 18.074 18.057 0.017 RESID 86 (A): H 8.209 8.209 8.215 -0.006 RESID 87 (L): N 119.780 119.780 120.208 -0.428 RESID 87 (L): HA 4.137 4.137 3.935 0.202 RESID 87 (L): CA 56.826 56.826 57.487 -0.661 RESID 87 (L): CB 41.605 41.605 41.360 0.245 RESID 87 (L): H 7.877 7.877 7.861 0.016 RESID 88 (A): N 122.593 122.593 121.749 0.844 RESID 88 (A): HA 4.052 4.052 3.922 0.130 RESID 88 (A): CA 54.021 54.021 55.093 -1.072 RESID 88 (A): CB 17.768 17.768 17.986 -0.218 RESID 88 (A): H 8.020 8.020 7.581 0.439 RESID 89 (L): N 120.028 120.028 119.034 0.994 RESID 89 (L): HA 4.052 4.052 3.849 0.203 RESID 89 (L): CA 56.502 56.502 57.988 -1.486 RESID 89 (L): CB 41.538 41.538 41.205 0.333 RESID 89 (L): H 8.021 8.021 7.455 0.566 RESID 90 (K): N 120.483 120.483 120.279 0.204 RESID 90 (K): HA 4.148 4.148 3.978 0.170 RESID 90 (K): CA 57.557 57.557 59.218 -1.661 RESID 90 (K): CB 32.215 32.215 32.416 -0.201 RESID 90 (K): H 7.896 7.896 8.070 -0.174 RESID 91 (M): N 119.156 119.156 117.800 1.356 RESID 91 (M): HA 4.291 4.291 4.197 0.094 RESID 91 (M): CA 56.541 56.541 57.558 -1.017 RESID 91 (M): H 8.320 8.320 8.224 0.096 RESID 92 (S): N 116.382 116.382 116.605 -0.223 RESID 92 (S): HA 4.291 4.291 4.127 0.164 RESID 92 (S): CA 59.584 59.584 61.729 -2.145 RESID 92 (S): CB 63.074 63.074 62.994 0.080 RESID 92 (S): H 8.297 8.297 7.864 0.433 RESID 93 (E): N 122.202 122.202 120.974 1.228 RESID 93 (E): HA 4.135 4.135 3.967 0.168 RESID 93 (E): CA 57.508 57.508 59.179 -1.671 RESID 93 (E): CB 29.613 29.613 29.489 0.124 RESID 93 (E): H 8.313 8.313 7.774 0.539 RESID 94 (Q): N 119.546 119.546 117.899 1.647 RESID 94 (Q): HA 4.135 4.135 4.115 0.020 RESID 94 (Q): CA 56.877 56.877 58.098 -1.221 RESID 94 (Q): CB 28.826 28.826 28.393 0.433 RESID 94 (Q): H 8.177 8.177 7.639 0.538 RESID 95 (E): N 121.030 121.030 117.688 3.342 RESID 95 (E): HA 4.066 4.066 4.201 -0.135 RESID 95 (E): CA 57.161 57.161 57.385 -0.224 RESID 95 (E): CB 29.906 29.906 30.172 -0.266 RESID 95 (E): H 8.281 8.281 7.784 0.497 RESID 96 (A): N 123.530 123.530 121.613 1.917 RESID 96 (A): HA 4.183 4.183 3.955 0.228 RESID 96 (A): CA 52.759 52.759 53.673 -0.914 RESID 96 (A): CB 18.405 18.405 17.478 0.927 RESID 96 (A): H 8.242 8.242 7.728 0.514 RESID 97 (R): N 119.624 119.624 119.781 -0.157 RESID 97 (R): HA 4.209 4.209 4.008 0.201 RESID 97 (R): CA 56.469 56.469 57.348 -0.879 RESID 97 (R): CB 30.641 30.641 28.735 1.906 RESID 97 (R): H 8.131 8.131 8.198 -0.067 RESID 98 (E): N 121.837 121.837 117.799 4.038 RESID 98 (E): HA 4.177 4.177 4.434 -0.257 RESID 98 (E): CA 56.531 56.531 55.313 1.218 RESID 98 (E): CB 29.665 29.665 32.401 -2.736 RESID 98 (E): H 8.374 8.374 8.165 0.209 RESID 99 (V): N 121.265 121.265 120.800 0.465 RESID 99 (V): HA 3.974 3.974 4.141 -0.167 RESID 99 (V): CA 62.503 62.503 62.492 0.011 RESID 99 (V): CB 32.457 32.457 32.166 0.291 RESID 99 (V): H 8.261 8.261 8.224 0.037 RESID 100 (N): N 122.280 122.280 121.736 0.544 RESID 100 (N): HA 4.718 4.718 4.692 0.026 RESID 100 (N): CA 53.117 53.117 52.845 0.272 RESID 100 (N): CB 38.768 38.768 38.709 0.059 RESID 100 (N): H 8.639 8.639 8.660 -0.021 RESID 101 (S): N 117.046 117.046 119.167 -2.121 RESID 101 (S): HA 4.349 4.349 4.045 0.304 RESID 101 (S): CA 58.970 58.970 61.120 -2.150 RESID 101 (S): CB 63.397 63.397 63.199 0.198 RESID 101 (S): H 8.542 8.542 8.929 -0.387 RESID 102 (Q): N 122.514 122.514 121.482 1.032 RESID 102 (Q): HA 4.203 4.203 4.058 0.145 RESID 102 (Q): CA 57.170 57.170 58.818 -1.648 RESID 102 (Q): CB 28.389 28.389 28.134 0.255 RESID 102 (Q): H 8.594 8.594 8.626 -0.032 RESID 103 (E): N 120.874 120.874 119.404 1.470 RESID 103 (E): HA 4.093 4.093 3.989 0.104 RESID 103 (E): CA 57.993 57.993 59.500 -1.507 RESID 103 (E): CB 29.489 29.489 29.369 0.120 RESID 103 (E): H 8.496 8.496 7.821 0.675 RESID 104 (E): N 120.874 120.874 118.494 2.380 RESID 104 (E): HA 4.122 4.122 4.027 0.095 RESID 104 (E): CA 57.847 57.847 59.159 -1.312 RESID 104 (E): CB 29.643 29.643 29.192 0.451 RESID 104 (E): H 8.379 8.379 7.566 0.813 RESID 105 (E): N 121.421 121.421 120.747 0.674 RESID 105 (E): HA 4.121 4.121 4.008 0.113 RESID 105 (E): CA 58.082 58.082 59.365 -1.283 RESID 105 (E): H 8.437 8.437 7.870 0.567 RESID 106 (E): N 120.640 120.640 118.711 1.929 RESID 106 (E): HA 4.004 4.004 4.011 -0.007 RESID 106 (E): CA 58.675 58.675 59.253 -0.578 RESID 106 (E): CB 29.321 29.321 29.120 0.201 RESID 106 (E): H 8.463 8.463 7.946 0.517 RESID 107 (E): N 120.249 120.249 119.801 0.448 RESID 107 (E): HA 4.045 4.045 4.025 0.020 RESID 107 (E): CA 59.002 59.002 59.461 -0.459 RESID 107 (E): CB 29.036 29.036 29.504 -0.468 RESID 107 (E): H 8.385 8.385 7.805 0.580 RESID 108 (E): N 120.902 120.902 120.036 0.866 RESID 108 (E): HA 4.128 4.128 4.061 0.067 RESID 108 (E): CA 58.402 58.402 59.372 -0.970 RESID 108 (E): CB 28.820 28.820 29.516 -0.696 RESID 108 (E): H 8.125 8.125 7.640 0.485 RESID 109 (L): N 120.327 120.327 120.223 0.104 RESID 109 (L): HA 3.994 3.994 4.076 -0.082 RESID 109 (L): CA 57.460 57.460 57.974 -0.514 RESID 109 (L): CB 41.485 41.485 41.724 -0.239 RESID 109 (L): H 8.085 8.085 7.790 0.295 RESID 110 (L): N 121.108 121.108 120.549 0.559 RESID 110 (L): HA 4.155 4.155 3.931 0.224 RESID 110 (L): CA 57.197 57.197 58.156 -0.959 RESID 110 (L): CB 41.472 41.472 41.536 -0.064 RESID 110 (L): H 7.948 7.948 8.391 -0.443 RESID 111 (R): N 119.390 119.390 119.168 0.222 RESID 111 (R): HA 3.902 3.902 3.959 -0.057 RESID 111 (R): CA 59.013 59.013 58.960 0.053 RESID 111 (R): CB 29.965 29.965 29.711 0.254 RESID 111 (R): H 8.111 8.111 8.236 -0.125 RESID 112 (K): N 120.418 120.418 119.011 1.407 RESID 112 (K): HA 4.059 4.059 4.038 0.021 RESID 112 (K): CA 58.715 58.715 58.995 -0.280 RESID 112 (K): CB 32.443 32.443 31.951 0.492 RESID 112 (K): H 8.273 8.273 7.649 0.624 RESID 113 (A): N 122.758 122.758 122.610 0.148 RESID 113 (A): HA 4.169 4.169 4.060 0.109 RESID 113 (A): CA 54.293 54.293 55.090 -0.797 RESID 113 (A): CB 18.053 18.053 18.215 -0.162 RESID 113 (A): H 7.978 7.978 7.725 0.253 RESID 114 (I): N 120.171 120.171 119.225 0.946 RESID 114 (I): HA 3.766 3.766 3.666 0.100 RESID 114 (I): CA 63.420 63.420 64.445 -1.025 RESID 114 (I): CB 38.078 38.078 37.573 0.505 RESID 114 (I): H 8.229 8.229 7.546 0.683 RESID 115 (A): N 123.999 123.999 122.386 1.613 RESID 115 (A): HA 4.107 4.107 3.949 0.158 RESID 115 (A): CA 54.321 54.321 55.495 -1.174 RESID 115 (A): CB 18.054 18.054 18.184 -0.130 RESID 115 (A): H 8.072 8.072 7.897 0.175 RESID 116 (E): N 118.140 118.140 117.834 0.306 RESID 116 (E): HA 4.120 4.120 4.059 0.061 RESID 116 (E): CA 57.776 57.776 58.746 -0.970 RESID 116 (E): CB 29.311 29.311 29.194 0.117 RESID 116 (E): H 8.313 8.313 8.325 -0.012 RESID 117 (S): N 115.640 115.640 114.830 0.810 RESID 117 (S): HA 4.291 4.291 4.263 0.028 RESID 117 (S): CA 59.647 59.647 61.392 -1.745 RESID 117 (S): CB 63.022 63.022 63.151 -0.129 RESID 117 (S): H 8.040 8.040 7.701 0.339 RESID 118 (L): N 122.593 122.593 119.422 3.171 RESID 118 (L): HA 4.224 4.224 4.217 0.007 RESID 118 (L): CA 55.875 55.875 56.567 -0.692 RESID 118 (L): CB 41.794 41.794 41.639 0.155 RESID 118 (L): H 7.968 7.968 7.723 0.245 RESID 119 (N): N 117.828 117.828 113.875 3.953 RESID 119 (N): HA 4.634 4.634 4.787 -0.153 RESID 119 (N): CA 53.533 53.533 53.207 0.326 RESID 119 (N): CB 38.545 38.545 39.111 -0.566 RESID 119 (N): H 8.183 8.183 7.672 0.511 RESID 120 (S): N 115.484 115.484 116.230 -0.746 RESID 120 (S): HA 4.332 4.332 4.362 -0.030 RESID 120 (S): CA 58.417 58.417 58.228 0.189 RESID 120 (S): CB 63.386 63.386 64.036 -0.650 RESID 120 (S): H 8.183 8.183 7.505 0.678 RESID 121 (C): N 123.139 123.139 124.214 -1.075 RESID 121 (C): CA 55.898 55.898 57.959 -2.061 RESID 121 (C): CB 30.564 30.564 28.939 1.625 RESID 121 (C): H 8.450 8.450 8.360 0.090 RESID 124 (S): N 116.031 116.031 117.326 -1.295 RESID 124 (S): HA 4.311 4.311 4.330 -0.019 RESID 124 (S): CA 58.360 58.360 57.986 0.374 RESID 124 (S): CB 63.486 63.486 64.073 -0.587 RESID 124 (S): H 8.587 8.587 8.214 0.373 RESID 125 (D): N 122.514 122.514 121.966 0.548 RESID 125 (D): HA 4.555 4.555 4.654 -0.099 RESID 125 (D): CA 54.016 54.016 54.373 -0.357 RESID 125 (D): CB 40.864 40.864 41.462 -0.598 RESID 125 (D): H 8.424 8.424 8.031 0.393 RESID 126 (A): N 124.858 124.858 125.681 -0.823 RESID 126 (A): HA 4.223 4.223 4.132 0.091 RESID 126 (A): CA 52.755 52.755 54.527 -1.772 RESID 126 (A): CB 18.695 18.695 18.808 -0.113 RESID 126 (A): H 8.398 8.398 8.579 -0.181 RESID 127 (S): N 114.781 114.781 113.564 1.217 RESID 127 (S): HA 4.296 4.296 4.388 -0.092 RESID 127 (S): CA 58.476 58.476 58.451 0.025 RESID 127 (S): CB 63.408 63.408 63.526 -0.118 RESID 127 (S): H 8.398 8.398 7.946 0.452 RESID 128 (A): N 125.639 125.639 122.500 3.139 RESID 128 (A): HA 4.286 4.286 4.015 0.271 RESID 128 (A): CA 52.412 52.412 53.379 -0.967 RESID 128 (A): CB 19.000 19.000 17.354 1.647 RESID 128 (A): H 8.261 8.261 8.152 0.109 RESID 129 (T): N 113.687 113.687 112.057 1.630 RESID 129 (T): HA 4.223 4.223 4.378 -0.155 RESID 129 (T): CA 61.793 61.793 61.130 0.663 RESID 129 (T): CB 69.378 69.378 70.130 -0.752 RESID 129 (T): H 8.196 8.196 7.591 0.605 RESID 130 (R): N 124.467 124.467 123.299 1.168 RESID 130 (R): HA 4.373 4.373 4.370 0.003 RESID 130 (R): CA 55.568 55.568 56.633 -1.065 RESID 130 (R): CB 30.647 30.647 31.023 -0.376 RESID 130 (R): H 8.450 8.450 8.582 -0.132 N HA C CA CB H RESID -1 (G): 2.909 ----- ----- 0.419 ----- 0.714 RESID 75 (K): 2.851 -0.016 ----- -0.480 -1.075 0.524 RESID 76 (I): 1.023 0.048 ----- 0.000 0.072 0.908 RESID 77 (A): -3.635 -0.090 ----- 0.968 -0.549 0.267 RESID 78 (Q): -1.828 -0.111 ----- -0.045 -0.302 0.025 RESID 79 (M): 0.745 -0.177 ----- 0.606 1.710 -0.130 RESID 83 (E): -0.780 -0.036 ----- -0.297 -0.292 -0.058 RESID 84 (Q): 0.728 -0.088 ----- -0.667 -0.394 0.408 RESID 85 (F): 1.049 0.222 ----- -0.825 -0.294 0.493 RESID 86 (A): -0.065 0.156 ----- -0.660 0.017 -0.006 RESID 87 (L): -0.428 0.202 ----- -0.661 0.245 0.016 RESID 88 (A): 0.844 0.130 ----- -1.072 -0.218 0.439 RESID 89 (L): 0.994 0.203 ----- -1.486 0.333 0.566 RESID 90 (K): 0.204 0.170 ----- -1.661 -0.201 -0.174 RESID 91 (M): 1.356 0.094 ----- -1.017 ----- 0.096 RESID 92 (S): -0.223 0.164 ----- -2.145 0.080 0.433 RESID 93 (E): 1.228 0.168 ----- -1.671 0.124 0.539 RESID 94 (Q): 1.647 0.020 ----- -1.221 0.433 0.538 RESID 95 (E): 3.342 -0.135 ----- -0.224 -0.266 0.497 RESID 96 (A): 1.917 0.228 ----- -0.914 0.927 0.514 RESID 97 (R): -0.157 0.201 ----- -0.879 1.906 -0.067 RESID 98 (E): 4.038 -0.257 ----- 1.218 -2.736 0.209 RESID 99 (V): 0.465 -0.167 ----- 0.011 0.291 0.037 RESID 100 (N): 0.544 0.026 ----- 0.272 0.059 -0.021 RESID 101 (S): -2.121 0.304 ----- -2.150 0.198 -0.387 RESID 102 (Q): 1.032 0.145 ----- -1.648 0.255 -0.032 RESID 103 (E): 1.470 0.104 ----- -1.507 0.120 0.675 RESID 104 (E): 2.380 0.095 ----- -1.312 0.451 0.813 RESID 105 (E): 0.674 0.113 ----- -1.283 ----- 0.567 RESID 106 (E): 1.929 -0.007 ----- -0.578 0.201 0.517 RESID 107 (E): 0.448 0.020 ----- -0.459 -0.468 0.580 RESID 108 (E): 0.866 0.067 ----- -0.970 -0.696 0.485 RESID 109 (L): 0.104 -0.082 ----- -0.514 -0.239 0.295 RESID 110 (L): 0.559 0.224 ----- -0.959 -0.064 -0.443 RESID 111 (R): 0.222 -0.057 ----- 0.053 0.254 -0.125 RESID 112 (K): 1.407 0.021 ----- -0.280 0.492 0.624 RESID 113 (A): 0.148 0.109 ----- -0.797 -0.162 0.253 RESID 114 (I): 0.946 0.100 ----- -1.025 0.505 0.683 RESID 115 (A): 1.613 0.158 ----- -1.174 -0.130 0.175 RESID 116 (E): 0.306 0.061 ----- -0.970 0.117 -0.012 RESID 117 (S): 0.810 0.028 ----- -1.745 -0.129 0.339 RESID 118 (L): 3.171 0.007 ----- -0.692 0.155 0.245 RESID 119 (N): 3.953 -0.153 ----- 0.326 -0.566 0.511 RESID 120 (S): -0.746 -0.030 ----- 0.189 -0.650 0.678 RESID 121 (C): -1.075 ----- ----- -2.061 1.625 0.090 RESID 124 (S): -1.295 -0.019 ----- 0.374 -0.587 0.373 RESID 125 (D): 0.548 -0.099 ----- -0.357 -0.598 0.393 RESID 126 (A): -0.823 0.091 ----- -1.772 -0.113 -0.181 RESID 127 (S): 1.217 -0.092 ----- 0.025 -0.118 0.452 RESID 128 (A): 3.139 0.271 ----- -0.967 1.647 0.109 RESID 129 (T): 1.630 -0.155 ----- 0.663 -0.752 0.605 RESID 130 (R): 1.168 0.003 ----- -1.065 -0.376 -0.132 DATA CS_STAT_INFO N RMS: 1.867 ppm Count: 53 Average Difference: -0.917 +/- 1.642 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 53 Average Difference: -0.036 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 53 Average Difference: 0.642 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 50 Average Difference: 0.035 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 53 Average Difference: -0.305 +/- 0.342 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 121.962 0.709 RESID -2 (L): HA 4.278 4.278 4.192 0.086 RESID -2 (L): CA 55.285 55.285 56.412 -1.127 RESID -2 (L): CB 41.838 41.838 41.884 -0.046 RESID -2 (L): H 8.698 8.698 8.328 0.370 RESID -1 (G): N 109.817 109.817 104.551 5.266 RESID -1 (G): CA 45.098 45.098 44.713 0.385 RESID -1 (G): H 8.535 8.535 7.825 0.710 RESID 75 (K): N 122.983 122.983 119.661 3.322 RESID 75 (K): HA 4.216 4.216 4.256 -0.040 RESID 75 (K): CA 56.371 56.371 56.473 -0.102 RESID 75 (K): CB 32.488 32.488 33.138 -0.650 RESID 75 (K): H 8.411 8.411 7.805 0.606 RESID 76 (I): N 122.749 122.749 121.804 0.945 RESID 76 (I): HA 4.059 4.059 4.020 0.039 RESID 76 (I): CA 61.181 61.181 61.092 0.089 RESID 76 (I): CB 38.371 38.371 38.392 -0.021 RESID 76 (I): H 8.242 8.242 7.319 0.923 RESID 77 (A): N 127.358 127.358 130.660 -3.302 RESID 77 (A): HA 4.183 4.183 4.336 -0.153 RESID 77 (A): CA 52.609 52.609 51.745 0.864 RESID 77 (A): CB 18.812 18.812 19.492 -0.680 RESID 77 (A): H 8.463 8.463 8.331 0.132 RESID 78 (Q): N 119.077 119.077 121.613 -2.536 RESID 78 (Q): HA 4.214 4.214 4.208 0.006 RESID 78 (Q): CA 55.596 55.596 56.501 -0.905 RESID 78 (Q): CB 29.016 29.016 28.390 0.626 RESID 78 (Q): H 8.359 8.359 8.561 -0.202 RESID 79 (M): N 121.781 121.781 123.688 -1.907 RESID 79 (M): HA 4.450 4.450 4.643 -0.193 RESID 79 (M): CA 55.906 55.906 55.361 0.545 RESID 79 (M): CB 34.019 34.019 33.193 0.826 RESID 79 (M): H 8.360 8.360 8.340 0.020 RESID 83 (E): N 120.249 120.249 121.926 -1.677 RESID 83 (E): HA 4.056 4.056 4.129 -0.073 RESID 83 (E): CA 58.801 58.801 58.769 0.032 RESID 83 (E): CB 29.315 29.315 29.655 -0.340 RESID 83 (E): H 8.776 8.776 8.510 0.266 RESID 84 (Q): N 119.958 119.958 119.751 0.207 RESID 84 (Q): HA 3.985 3.985 4.088 -0.103 RESID 84 (Q): CA 57.908 57.908 58.544 -0.636 RESID 84 (Q): CB 28.390 28.390 28.346 0.044 RESID 84 (Q): H 8.037 8.037 7.670 0.367 RESID 85 (F): N 121.733 121.733 120.499 1.234 RESID 85 (F): HA 4.305 4.305 4.142 0.163 RESID 85 (F): CA 60.256 60.256 61.446 -1.190 RESID 85 (F): CB 38.716 38.716 39.005 -0.289 RESID 85 (F): H 8.652 8.652 8.162 0.490 RESID 86 (A): N 121.811 121.811 121.930 -0.119 RESID 86 (A): HA 4.052 4.052 4.007 0.045 RESID 86 (A): CA 54.315 54.315 55.048 -0.733 RESID 86 (A): CB 18.074 18.074 18.135 -0.061 RESID 86 (A): H 8.209 8.209 8.068 0.141 RESID 87 (L): N 119.780 119.780 120.373 -0.593 RESID 87 (L): HA 4.137 4.137 3.943 0.194 RESID 87 (L): CA 56.826 56.826 57.712 -0.886 RESID 87 (L): CB 41.605 41.605 41.413 0.192 RESID 87 (L): H 7.877 7.877 8.164 -0.287 RESID 88 (A): N 122.593 122.593 121.746 0.847 RESID 88 (A): HA 4.052 4.052 3.908 0.144 RESID 88 (A): CA 54.021 54.021 55.027 -1.006 RESID 88 (A): CB 17.768 17.768 18.063 -0.295 RESID 88 (A): H 8.020 8.020 7.752 0.268 RESID 89 (L): N 120.028 120.028 118.497 1.531 RESID 89 (L): HA 4.052 4.052 3.908 0.144 RESID 89 (L): CA 56.502 56.502 57.590 -1.088 RESID 89 (L): CB 41.538 41.538 40.810 0.728 RESID 89 (L): H 8.021 8.021 7.561 0.460 RESID 90 (K): N 120.483 120.483 119.337 1.146 RESID 90 (K): HA 4.148 4.148 4.101 0.047 RESID 90 (K): CA 57.557 57.557 58.903 -1.346 RESID 90 (K): CB 32.215 32.215 32.014 0.201 RESID 90 (K): H 7.896 7.896 8.314 -0.418 RESID 91 (M): N 119.156 119.156 121.114 -1.958 RESID 91 (M): HA 4.291 4.291 4.353 -0.062 RESID 91 (M): CA 56.541 56.541 58.956 -2.415 RESID 91 (M): H 8.320 8.320 8.675 -0.355 RESID 92 (S): N 116.382 116.382 115.433 0.949 RESID 92 (S): HA 4.291 4.291 4.091 0.200 RESID 92 (S): CA 59.584 59.584 62.280 -2.696 RESID 92 (S): CB 63.074 63.074 62.541 0.534 RESID 92 (S): H 8.297 8.297 7.953 0.344 RESID 93 (E): N 122.202 122.202 121.647 0.555 RESID 93 (E): HA 4.135 4.135 3.998 0.137 RESID 93 (E): CA 57.508 57.508 59.167 -1.659 RESID 93 (E): CB 29.613 29.613 29.464 0.149 RESID 93 (E): H 8.313 8.313 7.785 0.528 RESID 94 (Q): N 119.546 119.546 118.405 1.141 RESID 94 (Q): HA 4.135 4.135 4.075 0.060 RESID 94 (Q): CA 56.877 56.877 58.314 -1.437 RESID 94 (Q): CB 28.826 28.826 28.756 0.070 RESID 94 (Q): H 8.177 8.177 7.854 0.323 RESID 95 (E): N 121.030 121.030 117.232 3.798 RESID 95 (E): HA 4.066 4.066 4.259 -0.193 RESID 95 (E): CA 57.161 57.161 56.394 0.767 RESID 95 (E): CB 29.906 29.906 29.792 0.114 RESID 95 (E): H 8.281 8.281 7.887 0.394 RESID 96 (A): N 123.530 123.530 120.909 2.621 RESID 96 (A): HA 4.183 4.183 3.948 0.235 RESID 96 (A): CA 52.759 52.759 52.486 0.273 RESID 96 (A): CB 18.405 18.405 17.561 0.844 RESID 96 (A): H 8.242 8.242 7.418 0.824 RESID 97 (R): N 119.624 119.624 117.709 1.915 RESID 97 (R): HA 4.209 4.209 3.937 0.272 RESID 97 (R): CA 56.469 56.469 56.429 0.040 RESID 97 (R): CB 30.641 30.641 30.550 0.091 RESID 97 (R): H 8.131 8.131 8.045 0.086 RESID 98 (E): N 121.837 121.837 120.905 0.932 RESID 98 (E): HA 4.177 4.177 4.035 0.142 RESID 98 (E): CA 56.531 56.531 57.078 -0.547 RESID 98 (E): CB 29.665 29.665 29.037 0.628 RESID 98 (E): H 8.374 8.374 8.610 -0.236 RESID 99 (V): N 121.265 121.265 122.002 -0.737 RESID 99 (V): HA 3.974 3.974 4.080 -0.106 RESID 99 (V): CA 62.503 62.503 61.710 0.793 RESID 99 (V): CB 32.457 32.457 32.707 -0.250 RESID 99 (V): H 8.261 8.261 8.135 0.126 RESID 100 (N): N 122.280 122.280 121.811 0.469 RESID 100 (N): HA 4.718 4.718 4.695 0.023 RESID 100 (N): CA 53.117 53.117 53.180 -0.063 RESID 100 (N): CB 38.768 38.768 38.930 -0.162 RESID 100 (N): H 8.639 8.639 8.350 0.289 RESID 101 (S): N 117.046 117.046 120.701 -3.655 RESID 101 (S): HA 4.349 4.349 4.070 0.279 RESID 101 (S): CA 58.970 58.970 62.435 -3.465 RESID 101 (S): CB 63.397 63.397 63.094 0.302 RESID 101 (S): H 8.542 8.542 8.953 -0.411 RESID 102 (Q): N 122.514 122.514 119.483 3.031 RESID 102 (Q): HA 4.203 4.203 4.134 0.069 RESID 102 (Q): CA 57.170 57.170 59.177 -2.007 RESID 102 (Q): CB 28.389 28.389 28.010 0.379 RESID 102 (Q): H 8.594 8.594 8.629 -0.035 RESID 103 (E): N 120.874 120.874 119.520 1.354 RESID 103 (E): HA 4.093 4.093 4.059 0.034 RESID 103 (E): CA 57.993 57.993 59.330 -1.337 RESID 103 (E): CB 29.489 29.489 28.959 0.530 RESID 103 (E): H 8.496 8.496 8.542 -0.046 RESID 104 (E): N 120.874 120.874 119.528 1.346 RESID 104 (E): HA 4.122 4.122 3.938 0.184 RESID 104 (E): CA 57.847 57.847 59.511 -1.664 RESID 104 (E): CB 29.643 29.643 29.479 0.164 RESID 104 (E): H 8.379 8.379 8.059 0.320 RESID 105 (E): N 121.421 121.421 120.091 1.330 RESID 105 (E): HA 4.121 4.121 3.984 0.137 RESID 105 (E): CA 58.082 58.082 59.591 -1.509 RESID 105 (E): H 8.437 8.437 7.868 0.569 RESID 106 (E): N 120.640 120.640 118.561 2.079 RESID 106 (E): HA 4.004 4.004 4.011 -0.007 RESID 106 (E): CA 58.675 58.675 59.207 -0.532 RESID 106 (E): CB 29.321 29.321 29.207 0.114 RESID 106 (E): H 8.463 8.463 7.783 0.680 RESID 107 (E): N 120.249 120.249 118.794 1.455 RESID 107 (E): HA 4.045 4.045 4.009 0.036 RESID 107 (E): CA 59.002 59.002 59.287 -0.285 RESID 107 (E): CB 29.036 29.036 29.066 -0.030 RESID 107 (E): H 8.385 8.385 8.075 0.310 RESID 108 (E): N 120.902 120.902 120.495 0.407 RESID 108 (E): HA 4.128 4.128 4.103 0.025 RESID 108 (E): CA 58.402 58.402 59.184 -0.783 RESID 108 (E): CB 28.820 28.820 29.483 -0.663 RESID 108 (E): H 8.125 8.125 7.972 0.153 RESID 109 (L): N 120.327 120.327 119.919 0.408 RESID 109 (L): HA 3.994 3.994 4.019 -0.025 RESID 109 (L): CA 57.460 57.460 57.546 -0.086 RESID 109 (L): CB 41.485 41.485 41.820 -0.335 RESID 109 (L): H 8.085 8.085 7.734 0.351 RESID 110 (L): N 121.108 121.108 120.086 1.022 RESID 110 (L): HA 4.155 4.155 3.991 0.164 RESID 110 (L): CA 57.197 57.197 57.901 -0.704 RESID 110 (L): CB 41.472 41.472 41.580 -0.108 RESID 110 (L): H 7.948 7.948 7.997 -0.049 RESID 111 (R): N 119.390 119.390 119.151 0.239 RESID 111 (R): HA 3.902 3.902 3.875 0.027 RESID 111 (R): CA 59.013 59.013 59.936 -0.923 RESID 111 (R): CB 29.965 29.965 30.056 -0.091 RESID 111 (R): H 8.111 8.111 8.486 -0.375 RESID 112 (K): N 120.418 120.418 119.614 0.804 RESID 112 (K): HA 4.059 4.059 4.016 0.043 RESID 112 (K): CA 58.715 58.715 59.484 -0.769 RESID 112 (K): CB 32.443 32.443 32.340 0.103 RESID 112 (K): H 8.273 8.273 7.938 0.335 RESID 113 (A): N 122.758 122.758 121.795 0.963 RESID 113 (A): HA 4.169 4.169 4.088 0.081 RESID 113 (A): CA 54.293 54.293 55.013 -0.720 RESID 113 (A): CB 18.053 18.053 18.181 -0.128 RESID 113 (A): H 7.978 7.978 7.692 0.286 RESID 114 (I): N 120.171 120.171 119.317 0.854 RESID 114 (I): HA 3.766 3.766 3.728 0.038 RESID 114 (I): CA 63.420 63.420 64.987 -1.567 RESID 114 (I): CB 38.078 38.078 37.833 0.245 RESID 114 (I): H 8.229 8.229 7.929 0.300 RESID 115 (A): N 123.999 123.999 122.174 1.825 RESID 115 (A): HA 4.107 4.107 3.940 0.167 RESID 115 (A): CA 54.321 54.321 55.419 -1.098 RESID 115 (A): CB 18.054 18.054 18.038 0.016 RESID 115 (A): H 8.072 8.072 8.311 -0.239 RESID 116 (E): N 118.140 118.140 118.744 -0.604 RESID 116 (E): HA 4.120 4.120 4.024 0.096 RESID 116 (E): CA 57.776 57.776 58.800 -1.024 RESID 116 (E): CB 29.311 29.311 29.358 -0.047 RESID 116 (E): H 8.313 8.313 8.245 0.068 RESID 117 (S): N 115.640 115.640 115.402 0.238 RESID 117 (S): HA 4.291 4.291 4.181 0.110 RESID 117 (S): CA 59.647 59.647 61.317 -1.670 RESID 117 (S): CB 63.022 63.022 63.173 -0.151 RESID 117 (S): H 8.040 8.040 7.771 0.269 RESID 118 (L): N 122.593 122.593 119.286 3.307 RESID 118 (L): HA 4.224 4.224 4.161 0.063 RESID 118 (L): CA 55.875 55.875 56.634 -0.759 RESID 118 (L): CB 41.794 41.794 42.122 -0.328 RESID 118 (L): H 7.968 7.968 7.703 0.265 RESID 119 (N): N 117.828 117.828 115.540 2.288 RESID 119 (N): HA 4.634 4.634 4.665 -0.031 RESID 119 (N): CA 53.533 53.533 53.963 -0.430 RESID 119 (N): CB 38.545 38.545 38.658 -0.113 RESID 119 (N): H 8.183 8.183 8.120 0.063 RESID 120 (S): N 115.484 115.484 116.298 -0.814 RESID 120 (S): HA 4.332 4.332 4.367 -0.035 RESID 120 (S): CA 58.417 58.417 58.359 0.058 RESID 120 (S): CB 63.386 63.386 63.691 -0.305 RESID 120 (S): H 8.183 8.183 7.555 0.628 RESID 121 (C): N 123.139 123.139 122.302 0.837 RESID 121 (C): CA 55.898 55.898 59.592 -3.694 RESID 121 (C): CB 30.564 30.564 28.582 1.982 RESID 121 (C): H 8.450 8.450 8.344 0.106 RESID 124 (S): N 116.031 116.031 118.455 -2.424 RESID 124 (S): HA 4.311 4.311 4.396 -0.085 RESID 124 (S): CA 58.360 58.360 58.139 0.221 RESID 124 (S): CB 63.486 63.486 64.087 -0.601 RESID 124 (S): H 8.587 8.587 8.164 0.423 RESID 125 (D): N 122.514 122.514 121.663 0.851 RESID 125 (D): HA 4.555 4.555 4.705 -0.150 RESID 125 (D): CA 54.016 54.016 54.436 -0.420 RESID 125 (D): CB 40.864 40.864 40.997 -0.133 RESID 125 (D): H 8.424 8.424 8.539 -0.115 RESID 126 (A): N 124.858 124.858 127.251 -2.393 RESID 126 (A): HA 4.223 4.223 4.317 -0.094 RESID 126 (A): CA 52.755 52.755 53.238 -0.483 RESID 126 (A): CB 18.695 18.695 18.942 -0.247 RESID 126 (A): H 8.398 8.398 8.466 -0.068 RESID 127 (S): N 114.781 114.781 113.240 1.541 RESID 127 (S): HA 4.296 4.296 4.331 -0.035 RESID 127 (S): CA 58.476 58.476 58.132 0.344 RESID 127 (S): CB 63.408 63.408 63.285 0.123 RESID 127 (S): H 8.398 8.398 7.806 0.592 RESID 128 (A): N 125.639 125.639 123.003 2.636 RESID 128 (A): HA 4.286 4.286 4.075 0.211 RESID 128 (A): CA 52.412 52.412 52.898 -0.486 RESID 128 (A): CB 19.000 19.000 17.583 1.417 RESID 128 (A): H 8.261 8.261 7.651 0.610 RESID 129 (T): N 113.687 113.687 116.339 -2.652 RESID 129 (T): HA 4.223 4.223 4.227 -0.004 RESID 129 (T): CA 61.793 61.793 63.554 -1.761 RESID 129 (T): CB 69.378 69.378 69.364 0.014 RESID 129 (T): H 8.196 8.196 7.746 0.450 RESID 130 (R): N 124.467 124.467 125.106 -0.639 RESID 130 (R): HA 4.373 4.373 4.458 -0.085 RESID 130 (R): CA 55.568 55.568 56.497 -0.929 RESID 130 (R): CB 30.647 30.647 30.991 -0.344 RESID 130 (R): H 8.450 8.450 8.505 -0.055 N HA C CA CB H RESID -1 (G): 5.266 ----- ----- 0.385 ----- 0.710 RESID 75 (K): 3.322 -0.040 ----- -0.102 -0.650 0.606 RESID 76 (I): 0.945 0.039 ----- 0.089 -0.021 0.923 RESID 77 (A): -3.302 -0.153 ----- 0.864 -0.680 0.132 RESID 78 (Q): -2.536 0.006 ----- -0.905 0.626 -0.202 RESID 79 (M): -1.907 -0.193 ----- 0.545 0.826 0.020 RESID 83 (E): -1.677 -0.073 ----- 0.032 -0.340 0.266 RESID 84 (Q): 0.207 -0.103 ----- -0.636 0.044 0.367 RESID 85 (F): 1.234 0.163 ----- -1.190 -0.289 0.490 RESID 86 (A): -0.119 0.045 ----- -0.733 -0.061 0.141 RESID 87 (L): -0.593 0.194 ----- -0.886 0.192 -0.287 RESID 88 (A): 0.847 0.144 ----- -1.006 -0.295 0.268 RESID 89 (L): 1.531 0.144 ----- -1.088 0.728 0.460 RESID 90 (K): 1.146 0.047 ----- -1.346 0.201 -0.418 RESID 91 (M): -1.958 -0.062 ----- -2.415 ----- -0.355 RESID 92 (S): 0.949 0.200 ----- -2.696 0.534 0.344 RESID 93 (E): 0.555 0.137 ----- -1.659 0.149 0.528 RESID 94 (Q): 1.141 0.060 ----- -1.437 0.070 0.323 RESID 95 (E): 3.798 -0.193 ----- 0.767 0.114 0.394 RESID 96 (A): 2.621 0.235 ----- 0.273 0.844 0.824 RESID 97 (R): 1.915 0.272 ----- 0.040 0.091 0.086 RESID 98 (E): 0.932 0.142 ----- -0.547 0.628 -0.236 RESID 99 (V): -0.737 -0.106 ----- 0.793 -0.250 0.126 RESID 100 (N): 0.469 0.023 ----- -0.063 -0.162 0.289 RESID 101 (S): -3.655 0.279 ----- -3.465 0.302 -0.411 RESID 102 (Q): 3.031 0.069 ----- -2.007 0.379 -0.035 RESID 103 (E): 1.354 0.034 ----- -1.337 0.530 -0.046 RESID 104 (E): 1.346 0.184 ----- -1.664 0.164 0.320 RESID 105 (E): 1.330 0.137 ----- -1.509 ----- 0.569 RESID 106 (E): 2.079 -0.007 ----- -0.532 0.114 0.680 RESID 107 (E): 1.455 0.036 ----- -0.285 -0.030 0.310 RESID 108 (E): 0.407 0.025 ----- -0.783 -0.663 0.153 RESID 109 (L): 0.408 -0.025 ----- -0.086 -0.335 0.351 RESID 110 (L): 1.022 0.164 ----- -0.704 -0.108 -0.049 RESID 111 (R): 0.239 0.027 ----- -0.923 -0.091 -0.375 RESID 112 (K): 0.804 0.043 ----- -0.769 0.103 0.335 RESID 113 (A): 0.963 0.081 ----- -0.720 -0.128 0.286 RESID 114 (I): 0.854 0.038 ----- -1.567 0.245 0.300 RESID 115 (A): 1.825 0.167 ----- -1.098 0.016 -0.239 RESID 116 (E): -0.604 0.096 ----- -1.024 -0.047 0.068 RESID 117 (S): 0.238 0.110 ----- -1.670 -0.151 0.269 RESID 118 (L): 3.307 0.063 ----- -0.759 -0.328 0.265 RESID 119 (N): 2.288 -0.031 ----- -0.430 -0.113 0.063 RESID 120 (S): -0.814 -0.035 ----- 0.058 -0.305 0.628 RESID 121 (C): 0.837 ----- ----- -3.694 1.982 0.106 RESID 124 (S): -2.424 -0.085 ----- 0.221 -0.601 0.423 RESID 125 (D): 0.851 -0.150 ----- -0.420 -0.133 -0.115 RESID 126 (A): -2.393 -0.094 ----- -0.483 -0.247 -0.068 RESID 127 (S): 1.541 -0.035 ----- 0.344 0.123 0.592 RESID 128 (A): 2.636 0.211 ----- -0.486 1.417 0.610 RESID 129 (T): -2.652 -0.004 ----- -1.761 0.014 0.450 RESID 130 (R): -0.639 -0.085 ----- -0.929 -0.344 -0.055 DATA CS_STAT_INFO N RMS: 1.902 ppm Count: 53 Average Difference: -0.573 +/- 1.831 ppm DATA CS_STAT_INFO HA RMS: 0.124 ppm Count: 53 Average Difference: -0.037 +/- 0.120 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 53 Average Difference: 0.802 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.497 ppm Count: 50 Average Difference: -0.080 +/- 0.495 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 53 Average Difference: -0.218 +/- 0.325 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 119.524 3.147 RESID -2 (L): HA 4.278 4.278 4.092 0.186 RESID -2 (L): CA 55.285 55.285 56.734 -1.449 RESID -2 (L): CB 41.838 41.838 42.083 -0.245 RESID -2 (L): H 8.698 8.698 7.778 0.920 RESID -1 (G): N 109.817 109.817 111.968 -2.151 RESID -1 (G): CA 45.098 45.098 45.349 -0.251 RESID -1 (G): H 8.535 8.535 8.356 0.179 RESID 75 (K): N 122.983 122.983 119.579 3.404 RESID 75 (K): HA 4.216 4.216 4.252 -0.036 RESID 75 (K): CA 56.371 56.371 56.597 -0.227 RESID 75 (K): CB 32.488 32.488 33.157 -0.669 RESID 75 (K): H 8.411 8.411 7.860 0.551 RESID 76 (I): N 122.749 122.749 121.357 1.392 RESID 76 (I): HA 4.059 4.059 4.089 -0.030 RESID 76 (I): CA 61.181 61.181 59.134 2.047 RESID 76 (I): CB 38.371 38.371 37.079 1.292 RESID 76 (I): H 8.242 8.242 7.480 0.762 RESID 77 (A): N 127.358 127.358 131.032 -3.674 RESID 77 (A): HA 4.183 4.183 4.453 -0.270 RESID 77 (A): CA 52.609 52.609 51.728 0.881 RESID 77 (A): CB 18.812 18.812 20.019 -1.207 RESID 77 (A): H 8.463 8.463 8.297 0.166 RESID 78 (Q): N 119.077 119.077 122.280 -3.203 RESID 78 (Q): HA 4.214 4.214 4.346 -0.132 RESID 78 (Q): CA 55.596 55.596 55.491 0.105 RESID 78 (Q): CB 29.016 29.016 29.175 -0.159 RESID 78 (Q): H 8.359 8.359 8.444 -0.084 RESID 79 (M): N 121.781 121.781 124.442 -2.661 RESID 79 (M): HA 4.450 4.450 4.703 -0.253 RESID 79 (M): CA 55.906 55.906 53.805 2.101 RESID 79 (M): CB 34.019 34.019 32.524 1.495 RESID 79 (M): H 8.360 8.360 8.484 -0.124 RESID 83 (E): N 120.249 120.249 121.845 -1.596 RESID 83 (E): HA 4.056 4.056 4.059 -0.003 RESID 83 (E): CA 58.801 58.801 58.869 -0.068 RESID 83 (E): CB 29.315 29.315 29.851 -0.536 RESID 83 (E): H 8.776 8.776 8.491 0.285 RESID 84 (Q): N 119.958 119.958 119.586 0.372 RESID 84 (Q): HA 3.985 3.985 4.081 -0.096 RESID 84 (Q): CA 57.908 57.908 58.399 -0.491 RESID 84 (Q): CB 28.390 28.390 28.399 -0.010 RESID 84 (Q): H 8.037 8.037 7.752 0.285 RESID 85 (F): N 121.733 121.733 120.466 1.267 RESID 85 (F): HA 4.305 4.305 4.122 0.183 RESID 85 (F): CA 60.256 60.256 60.930 -0.674 RESID 85 (F): CB 38.716 38.716 38.903 -0.187 RESID 85 (F): H 8.652 8.652 8.649 0.003 RESID 86 (A): N 121.811 121.811 122.250 -0.439 RESID 86 (A): HA 4.052 4.052 3.849 0.203 RESID 86 (A): CA 54.315 54.315 54.961 -0.646 RESID 86 (A): CB 18.074 18.074 18.343 -0.269 RESID 86 (A): H 8.209 8.209 7.979 0.230 RESID 87 (L): N 119.780 119.780 119.624 0.156 RESID 87 (L): HA 4.137 4.137 3.900 0.237 RESID 87 (L): CA 56.826 56.826 57.948 -1.122 RESID 87 (L): CB 41.605 41.605 41.870 -0.265 RESID 87 (L): H 7.877 7.877 7.793 0.084 RESID 88 (A): N 122.593 122.593 121.602 0.991 RESID 88 (A): HA 4.052 4.052 3.973 0.079 RESID 88 (A): CA 54.021 54.021 54.884 -0.863 RESID 88 (A): CB 17.768 17.768 17.980 -0.211 RESID 88 (A): H 8.020 8.020 7.514 0.506 RESID 89 (L): N 120.028 120.028 119.035 0.993 RESID 89 (L): HA 4.052 4.052 3.808 0.244 RESID 89 (L): CA 56.502 56.502 57.305 -0.803 RESID 89 (L): CB 41.538 41.538 41.604 -0.066 RESID 89 (L): H 8.021 8.021 7.471 0.550 RESID 90 (K): N 120.483 120.483 118.284 2.199 RESID 90 (K): HA 4.148 4.148 4.283 -0.135 RESID 90 (K): CA 57.557 57.557 58.309 -0.752 RESID 90 (K): CB 32.215 32.215 31.758 0.457 RESID 90 (K): H 7.896 7.896 7.668 0.228 RESID 91 (M): N 119.156 119.156 120.406 -1.250 RESID 91 (M): HA 4.291 4.291 4.175 0.116 RESID 91 (M): CA 56.541 56.541 57.798 -1.257 RESID 91 (M): H 8.320 8.320 7.717 0.603 RESID 92 (S): N 116.382 116.382 115.910 0.472 RESID 92 (S): HA 4.291 4.291 4.150 0.141 RESID 92 (S): CA 59.584 59.584 62.325 -2.740 RESID 92 (S): CB 63.074 63.074 62.919 0.155 RESID 92 (S): H 8.297 8.297 7.924 0.373 RESID 93 (E): N 122.202 122.202 121.667 0.535 RESID 93 (E): HA 4.135 4.135 3.937 0.198 RESID 93 (E): CA 57.508 57.508 59.145 -1.637 RESID 93 (E): CB 29.613 29.613 29.457 0.156 RESID 93 (E): H 8.313 8.313 7.587 0.726 RESID 94 (Q): N 119.546 119.546 118.258 1.288 RESID 94 (Q): HA 4.135 4.135 4.116 0.019 RESID 94 (Q): CA 56.877 56.877 58.035 -1.158 RESID 94 (Q): CB 28.826 28.826 28.465 0.361 RESID 94 (Q): H 8.177 8.177 8.143 0.034 RESID 95 (E): N 121.030 121.030 118.507 2.523 RESID 95 (E): HA 4.066 4.066 4.211 -0.145 RESID 95 (E): CA 57.161 57.161 56.473 0.688 RESID 95 (E): CB 29.906 29.906 29.969 -0.063 RESID 95 (E): H 8.281 8.281 7.751 0.530 RESID 96 (A): N 123.530 123.530 119.691 3.839 RESID 96 (A): HA 4.183 4.183 4.022 0.161 RESID 96 (A): CA 52.759 52.759 53.061 -0.302 RESID 96 (A): CB 18.405 18.405 17.181 1.224 RESID 96 (A): H 8.242 8.242 7.574 0.668 RESID 97 (R): N 119.624 119.624 115.741 3.883 RESID 97 (R): HA 4.209 4.209 4.407 -0.198 RESID 97 (R): CA 56.469 56.469 55.189 1.280 RESID 97 (R): CB 30.641 30.641 31.446 -0.805 RESID 97 (R): H 8.131 8.131 7.963 0.168 RESID 98 (E): N 121.837 121.837 117.220 4.617 RESID 98 (E): HA 4.177 4.177 4.005 0.172 RESID 98 (E): CA 56.531 56.531 57.766 -1.235 RESID 98 (E): CB 29.665 29.665 29.118 0.547 RESID 98 (E): H 8.374 8.374 8.443 -0.069 RESID 99 (V): N 121.265 121.265 122.078 -0.813 RESID 99 (V): HA 3.974 3.974 3.977 -0.003 RESID 99 (V): CA 62.503 62.503 62.347 0.156 RESID 99 (V): CB 32.457 32.457 31.989 0.468 RESID 99 (V): H 8.261 8.261 8.322 -0.061 RESID 100 (N): N 122.280 122.280 122.186 0.094 RESID 100 (N): HA 4.718 4.718 4.707 0.011 RESID 100 (N): CA 53.117 53.117 52.990 0.127 RESID 100 (N): CB 38.768 38.768 39.597 -0.829 RESID 100 (N): H 8.639 8.639 8.365 0.274 RESID 101 (S): N 117.046 117.046 123.838 -6.792 RESID 101 (S): HA 4.349 4.349 4.253 0.096 RESID 101 (S): CA 58.970 58.970 61.721 -2.751 RESID 101 (S): CB 63.397 63.397 62.785 0.612 RESID 101 (S): H 8.542 8.542 8.916 -0.374 RESID 102 (Q): N 122.514 122.514 121.438 1.076 RESID 102 (Q): HA 4.203 4.203 4.037 0.166 RESID 102 (Q): CA 57.170 57.170 59.413 -2.243 RESID 102 (Q): CB 28.389 28.389 28.613 -0.224 RESID 102 (Q): H 8.594 8.594 8.503 0.091 RESID 103 (E): N 120.874 120.874 118.597 2.277 RESID 103 (E): HA 4.093 4.093 4.228 -0.135 RESID 103 (E): CA 57.993 57.993 59.594 -1.601 RESID 103 (E): CB 29.489 29.489 29.043 0.446 RESID 103 (E): H 8.496 8.496 8.543 -0.047 RESID 104 (E): N 120.874 120.874 119.717 1.157 RESID 104 (E): HA 4.122 4.122 4.113 0.009 RESID 104 (E): CA 57.847 57.847 59.409 -1.562 RESID 104 (E): CB 29.643 29.643 29.487 0.156 RESID 104 (E): H 8.379 8.379 8.043 0.336 RESID 105 (E): N 121.421 121.421 119.286 2.135 RESID 105 (E): HA 4.121 4.121 4.075 0.046 RESID 105 (E): CA 58.082 58.082 59.508 -1.426 RESID 105 (E): H 8.437 8.437 7.830 0.607 RESID 106 (E): N 120.640 120.640 119.611 1.029 RESID 106 (E): HA 4.004 4.004 4.103 -0.099 RESID 106 (E): CA 58.675 58.675 59.403 -0.728 RESID 106 (E): CB 29.321 29.321 29.360 -0.040 RESID 106 (E): H 8.463 8.463 7.854 0.609 RESID 107 (E): N 120.249 120.249 119.766 0.483 RESID 107 (E): HA 4.045 4.045 4.022 0.023 RESID 107 (E): CA 59.002 59.002 59.371 -0.369 RESID 107 (E): CB 29.036 29.036 29.735 -0.699 RESID 107 (E): H 8.385 8.385 8.377 0.008 RESID 108 (E): N 120.902 120.902 120.755 0.147 RESID 108 (E): HA 4.128 4.128 4.247 -0.119 RESID 108 (E): CA 58.402 58.402 59.045 -0.643 RESID 108 (E): CB 28.820 28.820 29.347 -0.527 RESID 108 (E): H 8.125 8.125 8.459 -0.334 RESID 109 (L): N 120.327 120.327 119.879 0.448 RESID 109 (L): HA 3.994 3.994 4.045 -0.051 RESID 109 (L): CA 57.460 57.460 57.700 -0.240 RESID 109 (L): CB 41.485 41.485 41.815 -0.330 RESID 109 (L): H 8.085 8.085 7.862 0.223 RESID 110 (L): N 121.108 121.108 120.133 0.975 RESID 110 (L): HA 4.155 4.155 3.959 0.196 RESID 110 (L): CA 57.197 57.197 57.955 -0.758 RESID 110 (L): CB 41.472 41.472 41.544 -0.072 RESID 110 (L): H 7.948 7.948 7.952 -0.004 RESID 111 (R): N 119.390 119.390 119.057 0.333 RESID 111 (R): HA 3.902 3.902 3.818 0.084 RESID 111 (R): CA 59.013 59.013 59.839 -0.826 RESID 111 (R): CB 29.965 29.965 30.018 -0.053 RESID 111 (R): H 8.111 8.111 8.165 -0.054 RESID 112 (K): N 120.418 120.418 119.064 1.354 RESID 112 (K): HA 4.059 4.059 3.990 0.069 RESID 112 (K): CA 58.715 58.715 59.499 -0.784 RESID 112 (K): CB 32.443 32.443 32.193 0.250 RESID 112 (K): H 8.273 8.273 7.804 0.469 RESID 113 (A): N 122.758 122.758 123.007 -0.249 RESID 113 (A): HA 4.169 4.169 4.084 0.085 RESID 113 (A): CA 54.293 54.293 55.140 -0.847 RESID 113 (A): CB 18.053 18.053 18.169 -0.116 RESID 113 (A): H 7.978 7.978 7.869 0.109 RESID 114 (I): N 120.171 120.171 118.610 1.561 RESID 114 (I): HA 3.766 3.766 3.716 0.050 RESID 114 (I): CA 63.420 63.420 62.895 0.525 RESID 114 (I): CB 38.078 38.078 36.517 1.561 RESID 114 (I): H 8.229 8.229 7.838 0.391 RESID 115 (A): N 123.999 123.999 122.924 1.075 RESID 115 (A): HA 4.107 4.107 3.914 0.193 RESID 115 (A): CA 54.321 54.321 55.491 -1.170 RESID 115 (A): CB 18.054 18.054 18.306 -0.252 RESID 115 (A): H 8.072 8.072 7.944 0.128 RESID 116 (E): N 118.140 118.140 117.824 0.316 RESID 116 (E): HA 4.120 4.120 4.001 0.119 RESID 116 (E): CA 57.776 57.776 58.843 -1.067 RESID 116 (E): CB 29.311 29.311 29.268 0.043 RESID 116 (E): H 8.313 8.313 8.190 0.123 RESID 117 (S): N 115.640 115.640 115.433 0.207 RESID 117 (S): HA 4.291 4.291 4.170 0.121 RESID 117 (S): CA 59.647 59.647 61.417 -1.770 RESID 117 (S): CB 63.022 63.022 63.010 0.012 RESID 117 (S): H 8.040 8.040 7.815 0.225 RESID 118 (L): N 122.593 122.593 119.802 2.791 RESID 118 (L): HA 4.224 4.224 4.084 0.140 RESID 118 (L): CA 55.875 55.875 57.087 -1.212 RESID 118 (L): CB 41.794 41.794 42.167 -0.373 RESID 118 (L): H 7.968 7.968 7.733 0.235 RESID 119 (N): N 117.828 117.828 114.090 3.738 RESID 119 (N): HA 4.634 4.634 4.760 -0.126 RESID 119 (N): CA 53.533 53.533 53.483 0.049 RESID 119 (N): CB 38.545 38.545 39.042 -0.497 RESID 119 (N): H 8.183 8.183 7.690 0.493 RESID 120 (S): N 115.484 115.484 115.389 0.095 RESID 120 (S): HA 4.332 4.332 4.397 -0.065 RESID 120 (S): CA 58.417 58.417 58.576 -0.159 RESID 120 (S): CB 63.386 63.386 63.857 -0.471 RESID 120 (S): H 8.183 8.183 7.554 0.629 RESID 121 (C): N 123.139 123.139 123.301 -0.162 RESID 121 (C): CA 55.898 55.898 58.719 -2.821 RESID 121 (C): CB 30.564 30.564 28.867 1.697 RESID 121 (C): H 8.450 8.450 8.422 0.028 RESID 124 (S): N 116.031 116.031 118.300 -2.269 RESID 124 (S): HA 4.311 4.311 4.386 -0.075 RESID 124 (S): CA 58.360 58.360 58.656 -0.296 RESID 124 (S): CB 63.486 63.486 63.512 -0.026 RESID 124 (S): H 8.587 8.587 8.317 0.270 RESID 125 (D): N 122.514 122.514 123.611 -1.097 RESID 125 (D): HA 4.555 4.555 4.637 -0.082 RESID 125 (D): CA 54.016 54.016 54.748 -0.732 RESID 125 (D): CB 40.864 40.864 41.573 -0.709 RESID 125 (D): H 8.424 8.424 8.505 -0.081 RESID 126 (A): N 124.858 124.858 127.739 -2.881 RESID 126 (A): HA 4.223 4.223 4.084 0.139 RESID 126 (A): CA 52.755 52.755 54.248 -1.493 RESID 126 (A): CB 18.695 18.695 18.951 -0.256 RESID 126 (A): H 8.398 8.398 8.506 -0.108 RESID 127 (S): N 114.781 114.781 113.308 1.473 RESID 127 (S): HA 4.296 4.296 4.341 -0.045 RESID 127 (S): CA 58.476 58.476 57.789 0.687 RESID 127 (S): CB 63.408 63.408 63.328 0.080 RESID 127 (S): H 8.398 8.398 7.921 0.477 RESID 128 (A): N 125.639 125.639 120.768 4.871 RESID 128 (A): HA 4.286 4.286 4.117 0.169 RESID 128 (A): CA 52.412 52.412 52.639 -0.227 RESID 128 (A): CB 19.000 19.000 17.017 1.983 RESID 128 (A): H 8.261 8.261 7.314 0.947 RESID 129 (T): N 113.687 113.687 113.730 -0.043 RESID 129 (T): HA 4.223 4.223 4.248 -0.025 RESID 129 (T): CA 61.793 61.793 61.632 0.161 RESID 129 (T): CB 69.378 69.378 69.426 -0.048 RESID 129 (T): H 8.196 8.196 7.771 0.425 RESID 130 (R): N 124.467 124.467 126.132 -1.665 RESID 130 (R): HA 4.373 4.373 4.486 -0.113 RESID 130 (R): CA 55.568 55.568 56.671 -1.103 RESID 130 (R): CB 30.647 30.647 31.213 -0.566 RESID 130 (R): H 8.450 8.450 8.632 -0.182 N HA C CA CB H RESID -1 (G): -2.151 ----- ----- -0.251 ----- 0.179 RESID 75 (K): 3.404 -0.036 ----- -0.227 -0.669 0.551 RESID 76 (I): 1.392 -0.030 ----- 2.047 1.292 0.762 RESID 77 (A): -3.674 -0.270 ----- 0.881 -1.207 0.166 RESID 78 (Q): -3.203 -0.132 ----- 0.105 -0.159 -0.084 RESID 79 (M): -2.661 -0.253 ----- 2.101 1.495 -0.124 RESID 83 (E): -1.596 -0.003 ----- -0.068 -0.536 0.285 RESID 84 (Q): 0.372 -0.096 ----- -0.491 -0.010 0.285 RESID 85 (F): 1.267 0.183 ----- -0.674 -0.187 0.003 RESID 86 (A): -0.439 0.203 ----- -0.646 -0.269 0.230 RESID 87 (L): 0.156 0.237 ----- -1.122 -0.265 0.084 RESID 88 (A): 0.991 0.079 ----- -0.863 -0.211 0.506 RESID 89 (L): 0.993 0.244 ----- -0.803 -0.066 0.550 RESID 90 (K): 2.199 -0.135 ----- -0.752 0.457 0.228 RESID 91 (M): -1.250 0.116 ----- -1.257 ----- 0.603 RESID 92 (S): 0.472 0.141 ----- -2.740 0.155 0.373 RESID 93 (E): 0.535 0.198 ----- -1.637 0.156 0.726 RESID 94 (Q): 1.288 0.019 ----- -1.158 0.361 0.034 RESID 95 (E): 2.523 -0.145 ----- 0.688 -0.063 0.530 RESID 96 (A): 3.839 0.161 ----- -0.302 1.224 0.668 RESID 97 (R): 3.883 -0.198 ----- 1.280 -0.805 0.168 RESID 98 (E): 4.617 0.172 ----- -1.235 0.547 -0.069 RESID 99 (V): -0.813 -0.003 ----- 0.156 0.468 -0.061 RESID 100 (N): 0.094 0.011 ----- 0.127 -0.829 0.274 RESID 101 (S): -6.792 0.096 ----- -2.751 0.612 -0.374 RESID 102 (Q): 1.076 0.166 ----- -2.243 -0.224 0.091 RESID 103 (E): 2.277 -0.135 ----- -1.601 0.446 -0.047 RESID 104 (E): 1.157 0.009 ----- -1.562 0.156 0.336 RESID 105 (E): 2.135 0.046 ----- -1.426 ----- 0.607 RESID 106 (E): 1.029 -0.099 ----- -0.728 -0.040 0.609 RESID 107 (E): 0.483 0.023 ----- -0.369 -0.699 0.008 RESID 108 (E): 0.147 -0.119 ----- -0.643 -0.527 -0.334 RESID 109 (L): 0.448 -0.051 ----- -0.240 -0.330 0.223 RESID 110 (L): 0.975 0.196 ----- -0.758 -0.072 -0.004 RESID 111 (R): 0.333 0.084 ----- -0.826 -0.053 -0.054 RESID 112 (K): 1.354 0.069 ----- -0.784 0.250 0.469 RESID 113 (A): -0.249 0.085 ----- -0.847 -0.116 0.109 RESID 114 (I): 1.561 0.050 ----- 0.525 1.561 0.391 RESID 115 (A): 1.075 0.193 ----- -1.170 -0.252 0.128 RESID 116 (E): 0.316 0.119 ----- -1.067 0.043 0.123 RESID 117 (S): 0.207 0.121 ----- -1.770 0.012 0.225 RESID 118 (L): 2.791 0.140 ----- -1.212 -0.373 0.235 RESID 119 (N): 3.738 -0.126 ----- 0.049 -0.497 0.493 RESID 120 (S): 0.095 -0.065 ----- -0.159 -0.471 0.629 RESID 121 (C): -0.162 ----- ----- -2.821 1.697 0.028 RESID 124 (S): -2.269 -0.075 ----- -0.296 -0.026 0.270 RESID 125 (D): -1.097 -0.082 ----- -0.732 -0.709 -0.081 RESID 126 (A): -2.881 0.139 ----- -1.493 -0.256 -0.108 RESID 127 (S): 1.473 -0.045 ----- 0.687 0.080 0.477 RESID 128 (A): 4.871 0.169 ----- -0.227 1.983 0.947 RESID 129 (T): -0.043 -0.025 ----- 0.161 -0.048 0.425 RESID 130 (R): -1.665 -0.113 ----- -1.103 -0.566 -0.182 DATA CS_STAT_INFO N RMS: 2.231 ppm Count: 53 Average Difference: -0.524 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 53 Average Difference: -0.030 +/- 0.131 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 53 Average Difference: 0.636 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 0.672 ppm Count: 50 Average Difference: -0.044 +/- 0.677 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 53 Average Difference: -0.253 +/- 0.306 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 115.623 7.048 RESID -2 (L): HA 4.278 4.278 4.439 -0.161 RESID -2 (L): CA 55.285 55.285 55.260 0.025 RESID -2 (L): CB 41.838 41.838 43.298 -1.460 RESID -2 (L): H 8.698 8.698 7.636 1.062 RESID -1 (G): N 109.817 109.817 108.334 1.483 RESID -1 (G): CA 45.098 45.098 44.477 0.621 RESID -1 (G): H 8.535 8.535 7.750 0.785 RESID 75 (K): N 122.983 122.983 120.182 2.801 RESID 75 (K): HA 4.216 4.216 4.332 -0.116 RESID 75 (K): CA 56.371 56.371 56.810 -0.439 RESID 75 (K): CB 32.488 32.488 33.189 -0.701 RESID 75 (K): H 8.411 8.411 8.014 0.397 RESID 76 (I): N 122.749 122.749 122.092 0.657 RESID 76 (I): HA 4.059 4.059 4.055 0.004 RESID 76 (I): CA 61.181 61.181 61.074 0.107 RESID 76 (I): CB 38.371 38.371 38.058 0.313 RESID 76 (I): H 8.242 8.242 7.026 1.216 RESID 77 (A): N 127.358 127.358 131.027 -3.669 RESID 77 (A): HA 4.183 4.183 4.329 -0.146 RESID 77 (A): CA 52.609 52.609 52.308 0.301 RESID 77 (A): CB 18.812 18.812 19.415 -0.603 RESID 77 (A): H 8.463 8.463 8.344 0.119 RESID 78 (Q): N 119.077 119.077 121.454 -2.377 RESID 78 (Q): HA 4.214 4.214 4.353 -0.139 RESID 78 (Q): CA 55.596 55.596 55.355 0.241 RESID 78 (Q): CB 29.016 29.016 30.147 -1.131 RESID 78 (Q): H 8.359 8.359 8.354 0.005 RESID 79 (M): N 121.781 121.781 122.868 -1.087 RESID 79 (M): HA 4.450 4.450 4.565 -0.115 RESID 79 (M): CA 55.906 55.906 55.283 0.623 RESID 79 (M): CB 34.019 34.019 32.988 1.031 RESID 79 (M): H 8.360 8.360 8.347 0.013 RESID 83 (E): N 120.249 120.249 121.477 -1.228 RESID 83 (E): HA 4.056 4.056 4.101 -0.045 RESID 83 (E): CA 58.801 58.801 58.904 -0.103 RESID 83 (E): CB 29.315 29.315 29.597 -0.282 RESID 83 (E): H 8.776 8.776 8.707 0.069 RESID 84 (Q): N 119.958 119.958 118.849 1.109 RESID 84 (Q): HA 3.985 3.985 4.108 -0.123 RESID 84 (Q): CA 57.908 57.908 58.311 -0.403 RESID 84 (Q): CB 28.390 28.390 28.511 -0.121 RESID 84 (Q): H 8.037 8.037 7.634 0.403 RESID 85 (F): N 121.733 121.733 120.940 0.793 RESID 85 (F): HA 4.305 4.305 4.099 0.206 RESID 85 (F): CA 60.256 60.256 61.089 -0.833 RESID 85 (F): CB 38.716 38.716 38.851 -0.135 RESID 85 (F): H 8.652 8.652 8.169 0.483 RESID 86 (A): N 121.811 121.811 122.298 -0.487 RESID 86 (A): HA 4.052 4.052 3.932 0.120 RESID 86 (A): CA 54.315 54.315 55.103 -0.788 RESID 86 (A): CB 18.074 18.074 18.138 -0.064 RESID 86 (A): H 8.209 8.209 7.898 0.311 RESID 87 (L): N 119.780 119.780 119.394 0.386 RESID 87 (L): HA 4.137 4.137 3.946 0.191 RESID 87 (L): CA 56.826 56.826 57.747 -0.921 RESID 87 (L): CB 41.605 41.605 41.393 0.212 RESID 87 (L): H 7.877 7.877 7.754 0.123 RESID 88 (A): N 122.593 122.593 122.091 0.502 RESID 88 (A): HA 4.052 4.052 3.982 0.070 RESID 88 (A): CA 54.021 54.021 54.752 -0.731 RESID 88 (A): CB 17.768 17.768 18.113 -0.344 RESID 88 (A): H 8.020 8.020 7.646 0.374 RESID 89 (L): N 120.028 120.028 118.352 1.676 RESID 89 (L): HA 4.052 4.052 3.822 0.230 RESID 89 (L): CA 56.502 56.502 57.212 -0.709 RESID 89 (L): CB 41.538 41.538 41.381 0.157 RESID 89 (L): H 8.021 8.021 7.511 0.510 RESID 90 (K): N 120.483 120.483 119.130 1.353 RESID 90 (K): HA 4.148 4.148 4.241 -0.093 RESID 90 (K): CA 57.557 57.557 58.879 -1.322 RESID 90 (K): CB 32.215 32.215 32.155 0.060 RESID 90 (K): H 7.896 7.896 7.506 0.390 RESID 91 (M): N 119.156 119.156 118.525 0.631 RESID 91 (M): HA 4.291 4.291 4.101 0.190 RESID 91 (M): CA 56.541 56.541 59.248 -2.707 RESID 91 (M): H 8.320 8.320 8.064 0.256 RESID 92 (S): N 116.382 116.382 115.219 1.163 RESID 92 (S): HA 4.291 4.291 4.124 0.167 RESID 92 (S): CA 59.584 59.584 61.473 -1.889 RESID 92 (S): CB 63.074 63.074 62.880 0.194 RESID 92 (S): H 8.297 8.297 7.864 0.433 RESID 93 (E): N 122.202 122.202 121.839 0.363 RESID 93 (E): HA 4.135 4.135 3.995 0.140 RESID 93 (E): CA 57.508 57.508 58.972 -1.464 RESID 93 (E): CB 29.613 29.613 29.403 0.210 RESID 93 (E): H 8.313 8.313 7.681 0.631 RESID 94 (Q): N 119.546 119.546 118.271 1.275 RESID 94 (Q): HA 4.135 4.135 4.074 0.061 RESID 94 (Q): CA 56.877 56.877 58.415 -1.538 RESID 94 (Q): CB 28.826 28.826 28.995 -0.169 RESID 94 (Q): H 8.177 8.177 7.556 0.621 RESID 95 (E): N 121.030 121.030 115.742 5.288 RESID 95 (E): HA 4.066 4.066 4.366 -0.300 RESID 95 (E): CA 57.161 57.161 55.915 1.246 RESID 95 (E): CB 29.906 29.906 30.123 -0.217 RESID 95 (E): H 8.281 8.281 7.578 0.703 RESID 96 (A): N 123.530 123.530 121.160 2.370 RESID 96 (A): HA 4.183 4.183 3.986 0.197 RESID 96 (A): CA 52.759 52.759 54.629 -1.870 RESID 96 (A): CB 18.405 18.405 17.756 0.649 RESID 96 (A): H 8.242 8.242 7.993 0.249 RESID 97 (R): N 119.624 119.624 118.160 1.464 RESID 97 (R): HA 4.209 4.209 4.452 -0.243 RESID 97 (R): CA 56.469 56.469 57.241 -0.772 RESID 97 (R): CB 30.641 30.641 31.001 -0.360 RESID 97 (R): H 8.131 8.131 8.339 -0.208 RESID 98 (E): N 121.837 121.837 118.346 3.491 RESID 98 (E): HA 4.177 4.177 4.358 -0.181 RESID 98 (E): CA 56.531 56.531 56.963 -0.432 RESID 98 (E): CB 29.665 29.665 30.659 -0.994 RESID 98 (E): H 8.374 8.374 8.481 -0.107 RESID 99 (V): N 121.265 121.265 121.858 -0.593 RESID 99 (V): HA 3.974 3.974 4.126 -0.152 RESID 99 (V): CA 62.503 62.503 61.855 0.648 RESID 99 (V): CB 32.457 32.457 32.381 0.076 RESID 99 (V): H 8.261 8.261 7.753 0.508 RESID 100 (N): N 122.280 122.280 121.049 1.231 RESID 100 (N): HA 4.718 4.718 4.681 0.037 RESID 100 (N): CA 53.117 53.117 52.949 0.168 RESID 100 (N): CB 38.768 38.768 39.045 -0.277 RESID 100 (N): H 8.639 8.639 8.467 0.172 RESID 101 (S): N 117.046 117.046 123.071 -6.025 RESID 101 (S): HA 4.349 4.349 4.170 0.179 RESID 101 (S): CA 58.970 58.970 61.156 -2.186 RESID 101 (S): CB 63.397 63.397 62.977 0.419 RESID 101 (S): H 8.542 8.542 8.960 -0.418 RESID 102 (Q): N 122.514 122.514 120.891 1.623 RESID 102 (Q): HA 4.203 4.203 4.328 -0.125 RESID 102 (Q): CA 57.170 57.170 58.588 -1.418 RESID 102 (Q): CB 28.389 28.389 28.039 0.350 RESID 102 (Q): H 8.594 8.594 9.272 -0.678 RESID 103 (E): N 120.874 120.874 120.718 0.156 RESID 103 (E): HA 4.093 4.093 4.059 0.034 RESID 103 (E): CA 57.993 57.993 59.566 -1.573 RESID 103 (E): CB 29.489 29.489 29.343 0.145 RESID 103 (E): H 8.496 8.496 7.697 0.799 RESID 104 (E): N 120.874 120.874 119.312 1.562 RESID 104 (E): HA 4.122 4.122 4.030 0.092 RESID 104 (E): CA 57.847 57.847 59.380 -1.533 RESID 104 (E): CB 29.643 29.643 29.521 0.122 RESID 104 (E): H 8.379 8.379 7.601 0.778 RESID 105 (E): N 121.421 121.421 119.678 1.743 RESID 105 (E): HA 4.121 4.121 4.021 0.100 RESID 105 (E): CA 58.082 58.082 59.297 -1.216 RESID 105 (E): H 8.437 8.437 7.895 0.542 RESID 106 (E): N 120.640 120.640 120.086 0.554 RESID 106 (E): HA 4.004 4.004 3.981 0.023 RESID 106 (E): CA 58.675 58.675 59.580 -0.905 RESID 106 (E): CB 29.321 29.321 29.569 -0.248 RESID 106 (E): H 8.463 8.463 7.986 0.477 RESID 107 (E): N 120.249 120.249 118.560 1.689 RESID 107 (E): HA 4.045 4.045 4.012 0.033 RESID 107 (E): CA 59.002 59.002 59.330 -0.328 RESID 107 (E): CB 29.036 29.036 29.210 -0.174 RESID 107 (E): H 8.385 8.385 7.827 0.558 RESID 108 (E): N 120.902 120.902 120.587 0.315 RESID 108 (E): HA 4.128 4.128 4.089 0.039 RESID 108 (E): CA 58.402 58.402 59.258 -0.856 RESID 108 (E): CB 28.820 28.820 29.589 -0.769 RESID 108 (E): H 8.125 8.125 7.751 0.374 RESID 109 (L): N 120.327 120.327 120.116 0.211 RESID 109 (L): HA 3.994 3.994 4.010 -0.016 RESID 109 (L): CA 57.460 57.460 57.640 -0.180 RESID 109 (L): CB 41.485 41.485 41.785 -0.300 RESID 109 (L): H 8.085 8.085 8.143 -0.058 RESID 110 (L): N 121.108 121.108 120.461 0.647 RESID 110 (L): HA 4.155 4.155 3.948 0.207 RESID 110 (L): CA 57.197 57.197 58.253 -1.056 RESID 110 (L): CB 41.472 41.472 41.572 -0.100 RESID 110 (L): H 7.948 7.948 8.062 -0.114 RESID 111 (R): N 119.390 119.390 118.511 0.879 RESID 111 (R): HA 3.902 3.902 3.995 -0.093 RESID 111 (R): CA 59.013 59.013 58.868 0.145 RESID 111 (R): CB 29.965 29.965 29.587 0.378 RESID 111 (R): H 8.111 8.111 7.843 0.268 RESID 112 (K): N 120.418 120.418 120.657 -0.239 RESID 112 (K): HA 4.059 4.059 4.018 0.041 RESID 112 (K): CA 58.715 58.715 59.502 -0.787 RESID 112 (K): CB 32.443 32.443 32.428 0.015 RESID 112 (K): H 8.273 8.273 8.102 0.171 RESID 113 (A): N 122.758 122.758 122.234 0.524 RESID 113 (A): HA 4.169 4.169 4.115 0.054 RESID 113 (A): CA 54.293 54.293 54.940 -0.647 RESID 113 (A): CB 18.053 18.053 18.414 -0.361 RESID 113 (A): H 7.978 7.978 8.085 -0.107 RESID 114 (I): N 120.171 120.171 119.437 0.734 RESID 114 (I): HA 3.766 3.766 3.707 0.059 RESID 114 (I): CA 63.420 63.420 65.051 -1.631 RESID 114 (I): CB 38.078 38.078 37.853 0.225 RESID 114 (I): H 8.229 8.229 7.696 0.533 RESID 115 (A): N 123.999 123.999 121.996 2.003 RESID 115 (A): HA 4.107 4.107 3.916 0.191 RESID 115 (A): CA 54.321 54.321 55.416 -1.095 RESID 115 (A): CB 18.054 18.054 17.980 0.075 RESID 115 (A): H 8.072 8.072 8.034 0.038 RESID 116 (E): N 118.140 118.140 118.676 -0.536 RESID 116 (E): HA 4.120 4.120 3.975 0.145 RESID 116 (E): CA 57.776 57.776 59.360 -1.584 RESID 116 (E): CB 29.311 29.311 29.705 -0.394 RESID 116 (E): H 8.313 8.313 8.355 -0.042 RESID 117 (S): N 115.640 115.640 115.010 0.630 RESID 117 (S): HA 4.291 4.291 4.181 0.110 RESID 117 (S): CA 59.647 59.647 61.411 -1.764 RESID 117 (S): CB 63.022 63.022 63.287 -0.265 RESID 117 (S): H 8.040 8.040 7.907 0.133 RESID 118 (L): N 122.593 122.593 119.675 2.918 RESID 118 (L): HA 4.224 4.224 4.087 0.137 RESID 118 (L): CA 55.875 55.875 56.738 -0.863 RESID 118 (L): CB 41.794 41.794 42.049 -0.255 RESID 118 (L): H 7.968 7.968 7.628 0.340 RESID 119 (N): N 117.828 117.828 114.259 3.569 RESID 119 (N): HA 4.634 4.634 4.654 -0.020 RESID 119 (N): CA 53.533 53.533 54.005 -0.472 RESID 119 (N): CB 38.545 38.545 38.716 -0.171 RESID 119 (N): H 8.183 8.183 7.810 0.373 RESID 120 (S): N 115.484 115.484 116.712 -1.228 RESID 120 (S): HA 4.332 4.332 4.385 -0.053 RESID 120 (S): CA 58.417 58.417 58.529 -0.112 RESID 120 (S): CB 63.386 63.386 64.134 -0.748 RESID 120 (S): H 8.183 8.183 7.722 0.461 RESID 121 (C): N 123.139 123.139 124.354 -1.215 RESID 121 (C): CA 55.898 55.898 58.292 -2.394 RESID 121 (C): CB 30.564 30.564 29.360 1.204 RESID 121 (C): H 8.450 8.450 8.212 0.238 RESID 124 (S): N 116.031 116.031 118.421 -2.390 RESID 124 (S): HA 4.311 4.311 4.488 -0.177 RESID 124 (S): CA 58.360 58.360 58.618 -0.258 RESID 124 (S): CB 63.486 63.486 63.881 -0.395 RESID 124 (S): H 8.587 8.587 8.243 0.344 RESID 125 (D): N 122.514 122.514 123.948 -1.434 RESID 125 (D): HA 4.555 4.555 4.692 -0.138 RESID 125 (D): CA 54.016 54.016 54.133 -0.117 RESID 125 (D): CB 40.864 40.864 41.694 -0.830 RESID 125 (D): H 8.424 8.424 8.449 -0.025 RESID 126 (A): N 124.858 124.858 126.607 -1.749 RESID 126 (A): HA 4.223 4.223 4.094 0.129 RESID 126 (A): CA 52.755 52.755 54.321 -1.566 RESID 126 (A): CB 18.695 18.695 18.818 -0.123 RESID 126 (A): H 8.398 8.398 8.647 -0.249 RESID 127 (S): N 114.781 114.781 114.150 0.631 RESID 127 (S): HA 4.296 4.296 4.344 -0.048 RESID 127 (S): CA 58.476 58.476 58.202 0.274 RESID 127 (S): CB 63.408 63.408 63.405 0.003 RESID 127 (S): H 8.398 8.398 7.992 0.406 RESID 128 (A): N 125.639 125.639 120.190 5.449 RESID 128 (A): HA 4.286 4.286 4.145 0.141 RESID 128 (A): CA 52.412 52.412 52.836 -0.424 RESID 128 (A): CB 19.000 19.000 17.026 1.974 RESID 128 (A): H 8.261 8.261 7.387 0.874 RESID 129 (T): N 113.687 113.687 114.026 -0.339 RESID 129 (T): HA 4.223 4.223 4.325 -0.102 RESID 129 (T): CA 61.793 61.793 61.468 0.325 RESID 129 (T): CB 69.378 69.378 69.467 -0.089 RESID 129 (T): H 8.196 8.196 7.750 0.446 RESID 130 (R): N 124.467 124.467 127.096 -2.629 RESID 130 (R): HA 4.373 4.373 4.308 0.065 RESID 130 (R): CA 55.568 55.568 56.661 -1.093 RESID 130 (R): CB 30.647 30.647 30.725 -0.078 RESID 130 (R): H 8.450 8.450 8.583 -0.133 N HA C CA CB H RESID -1 (G): 1.483 ----- ----- 0.621 ----- 0.785 RESID 75 (K): 2.801 -0.116 ----- -0.439 -0.701 0.397 RESID 76 (I): 0.657 0.004 ----- 0.107 0.313 1.216 RESID 77 (A): -3.669 -0.146 ----- 0.301 -0.603 0.119 RESID 78 (Q): -2.377 -0.139 ----- 0.241 -1.131 0.005 RESID 79 (M): -1.087 -0.115 ----- 0.623 1.031 0.013 RESID 83 (E): -1.228 -0.045 ----- -0.103 -0.282 0.069 RESID 84 (Q): 1.109 -0.123 ----- -0.403 -0.121 0.403 RESID 85 (F): 0.793 0.206 ----- -0.833 -0.135 0.483 RESID 86 (A): -0.487 0.120 ----- -0.788 -0.064 0.311 RESID 87 (L): 0.386 0.191 ----- -0.921 0.212 0.123 RESID 88 (A): 0.502 0.070 ----- -0.731 -0.344 0.374 RESID 89 (L): 1.676 0.230 ----- -0.709 0.157 0.510 RESID 90 (K): 1.353 -0.093 ----- -1.322 0.060 0.390 RESID 91 (M): 0.631 0.190 ----- -2.707 ----- 0.256 RESID 92 (S): 1.163 0.167 ----- -1.889 0.194 0.433 RESID 93 (E): 0.363 0.140 ----- -1.464 0.210 0.631 RESID 94 (Q): 1.275 0.061 ----- -1.538 -0.169 0.621 RESID 95 (E): 5.288 -0.300 ----- 1.246 -0.217 0.703 RESID 96 (A): 2.370 0.197 ----- -1.870 0.649 0.249 RESID 97 (R): 1.464 -0.243 ----- -0.772 -0.360 -0.208 RESID 98 (E): 3.491 -0.181 ----- -0.432 -0.994 -0.107 RESID 99 (V): -0.593 -0.152 ----- 0.648 0.076 0.508 RESID 100 (N): 1.231 0.037 ----- 0.168 -0.277 0.172 RESID 101 (S): -6.025 0.179 ----- -2.186 0.419 -0.418 RESID 102 (Q): 1.623 -0.125 ----- -1.418 0.350 -0.678 RESID 103 (E): 0.156 0.034 ----- -1.573 0.145 0.799 RESID 104 (E): 1.562 0.092 ----- -1.533 0.122 0.778 RESID 105 (E): 1.743 0.100 ----- -1.216 ----- 0.542 RESID 106 (E): 0.554 0.023 ----- -0.905 -0.248 0.477 RESID 107 (E): 1.689 0.033 ----- -0.328 -0.174 0.558 RESID 108 (E): 0.315 0.039 ----- -0.856 -0.769 0.374 RESID 109 (L): 0.211 -0.016 ----- -0.180 -0.300 -0.058 RESID 110 (L): 0.647 0.207 ----- -1.056 -0.100 -0.114 RESID 111 (R): 0.879 -0.093 ----- 0.145 0.378 0.268 RESID 112 (K): -0.239 0.041 ----- -0.787 0.015 0.171 RESID 113 (A): 0.524 0.054 ----- -0.647 -0.361 -0.107 RESID 114 (I): 0.734 0.059 ----- -1.631 0.225 0.533 RESID 115 (A): 2.003 0.191 ----- -1.095 0.075 0.038 RESID 116 (E): -0.536 0.145 ----- -1.584 -0.394 -0.042 RESID 117 (S): 0.630 0.110 ----- -1.764 -0.265 0.133 RESID 118 (L): 2.918 0.137 ----- -0.863 -0.255 0.340 RESID 119 (N): 3.569 -0.020 ----- -0.472 -0.171 0.373 RESID 120 (S): -1.228 -0.053 ----- -0.112 -0.748 0.461 RESID 121 (C): -1.215 ----- ----- -2.394 1.204 0.238 RESID 124 (S): -2.390 -0.177 ----- -0.258 -0.395 0.344 RESID 125 (D): -1.434 -0.138 ----- -0.117 -0.830 -0.025 RESID 126 (A): -1.749 0.129 ----- -1.566 -0.123 -0.249 RESID 127 (S): 0.631 -0.048 ----- 0.274 0.003 0.406 RESID 128 (A): 5.449 0.141 ----- -0.424 1.974 0.874 RESID 129 (T): -0.339 -0.102 ----- 0.325 -0.089 0.446 RESID 130 (R): -2.629 0.065 ----- -1.093 -0.078 -0.133 DATA CS_STAT_INFO N RMS: 2.253 ppm Count: 53 Average Difference: -0.636 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 53 Average Difference: -0.014 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 53 Average Difference: 0.722 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.567 ppm Count: 50 Average Difference: 0.087 +/- 0.566 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 53 Average Difference: -0.299 +/- 0.361 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 121.928 0.743 RESID -2 (L): HA 4.278 4.278 4.350 -0.072 RESID -2 (L): CA 55.285 55.285 55.332 -0.047 RESID -2 (L): CB 41.838 41.838 42.258 -0.420 RESID -2 (L): H 8.698 8.698 7.607 1.091 RESID -1 (G): N 109.817 109.817 113.153 -3.336 RESID -1 (G): CA 45.098 45.098 44.441 0.657 RESID -1 (G): H 8.535 8.535 8.319 0.216 RESID 75 (K): N 122.983 122.983 119.984 2.999 RESID 75 (K): HA 4.216 4.216 4.291 -0.075 RESID 75 (K): CA 56.371 56.371 56.319 0.052 RESID 75 (K): CB 32.488 32.488 32.904 -0.416 RESID 75 (K): H 8.411 8.411 7.777 0.634 RESID 76 (I): N 122.749 122.749 121.887 0.862 RESID 76 (I): HA 4.059 4.059 4.027 0.032 RESID 76 (I): CA 61.181 61.181 61.277 -0.096 RESID 76 (I): CB 38.371 38.371 38.286 0.085 RESID 76 (I): H 8.242 8.242 7.486 0.756 RESID 77 (A): N 127.358 127.358 131.623 -4.265 RESID 77 (A): HA 4.183 4.183 4.569 -0.386 RESID 77 (A): CA 52.609 52.609 51.524 1.085 RESID 77 (A): CB 18.812 18.812 19.150 -0.338 RESID 77 (A): H 8.463 8.463 8.505 -0.042 RESID 78 (Q): N 119.077 119.077 123.293 -4.216 RESID 78 (Q): HA 4.214 4.214 4.364 -0.150 RESID 78 (Q): CA 55.596 55.596 55.189 0.407 RESID 78 (Q): CB 29.016 29.016 29.813 -0.797 RESID 78 (Q): H 8.359 8.359 8.488 -0.129 RESID 79 (M): N 121.781 121.781 123.200 -1.419 RESID 79 (M): HA 4.450 4.450 4.666 -0.216 RESID 79 (M): CA 55.906 55.906 55.298 0.608 RESID 79 (M): CB 34.019 34.019 33.251 0.768 RESID 79 (M): H 8.360 8.360 8.360 -0.000 RESID 83 (E): N 120.249 120.249 121.573 -1.324 RESID 83 (E): HA 4.056 4.056 4.096 -0.040 RESID 83 (E): CA 58.801 58.801 58.848 -0.047 RESID 83 (E): CB 29.315 29.315 29.693 -0.378 RESID 83 (E): H 8.776 8.776 8.715 0.061 RESID 84 (Q): N 119.958 119.958 119.178 0.780 RESID 84 (Q): HA 3.985 3.985 4.051 -0.066 RESID 84 (Q): CA 57.908 57.908 58.668 -0.760 RESID 84 (Q): CB 28.390 28.390 28.800 -0.410 RESID 84 (Q): H 8.037 8.037 7.652 0.385 RESID 85 (F): N 121.733 121.733 120.899 0.834 RESID 85 (F): HA 4.305 4.305 4.181 0.124 RESID 85 (F): CA 60.256 60.256 61.065 -0.809 RESID 85 (F): CB 38.716 38.716 39.150 -0.434 RESID 85 (F): H 8.652 8.652 8.470 0.182 RESID 86 (A): N 121.811 121.811 122.210 -0.399 RESID 86 (A): HA 4.052 4.052 3.941 0.111 RESID 86 (A): CA 54.315 54.315 55.081 -0.766 RESID 86 (A): CB 18.074 18.074 18.111 -0.037 RESID 86 (A): H 8.209 8.209 8.158 0.051 RESID 87 (L): N 119.780 119.780 118.952 0.828 RESID 87 (L): HA 4.137 4.137 3.857 0.280 RESID 87 (L): CA 56.826 56.826 57.741 -0.915 RESID 87 (L): CB 41.605 41.605 41.593 0.013 RESID 87 (L): H 7.877 7.877 7.854 0.023 RESID 88 (A): N 122.593 122.593 122.271 0.322 RESID 88 (A): HA 4.052 4.052 3.953 0.099 RESID 88 (A): CA 54.021 54.021 54.782 -0.761 RESID 88 (A): CB 17.768 17.768 18.182 -0.414 RESID 88 (A): H 8.020 8.020 7.557 0.463 RESID 89 (L): N 120.028 120.028 118.496 1.532 RESID 89 (L): HA 4.052 4.052 3.836 0.216 RESID 89 (L): CA 56.502 56.502 57.799 -1.297 RESID 89 (L): CB 41.538 41.538 41.249 0.289 RESID 89 (L): H 8.021 8.021 7.428 0.593 RESID 90 (K): N 120.483 120.483 119.686 0.797 RESID 90 (K): HA 4.148 4.148 3.994 0.154 RESID 90 (K): CA 57.557 57.557 59.419 -1.861 RESID 90 (K): CB 32.215 32.215 32.309 -0.094 RESID 90 (K): H 7.896 7.896 7.556 0.340 RESID 91 (M): N 119.156 119.156 118.786 0.370 RESID 91 (M): HA 4.291 4.291 4.402 -0.111 RESID 91 (M): CA 56.541 56.541 58.981 -2.440 RESID 91 (M): H 8.320 8.320 8.319 0.001 RESID 92 (S): N 116.382 116.382 115.638 0.744 RESID 92 (S): HA 4.291 4.291 4.126 0.165 RESID 92 (S): CA 59.584 59.584 61.526 -1.942 RESID 92 (S): CB 63.074 63.074 62.934 0.140 RESID 92 (S): H 8.297 8.297 7.775 0.522 RESID 93 (E): N 122.202 122.202 120.702 1.500 RESID 93 (E): HA 4.135 4.135 3.929 0.206 RESID 93 (E): CA 57.508 57.508 59.231 -1.724 RESID 93 (E): CB 29.613 29.613 29.561 0.053 RESID 93 (E): H 8.313 8.313 7.769 0.544 RESID 94 (Q): N 119.546 119.546 118.602 0.944 RESID 94 (Q): HA 4.135 4.135 4.078 0.057 RESID 94 (Q): CA 56.877 56.877 58.307 -1.430 RESID 94 (Q): CB 28.826 28.826 28.724 0.103 RESID 94 (Q): H 8.177 8.177 7.683 0.494 RESID 95 (E): N 121.030 121.030 116.497 4.533 RESID 95 (E): HA 4.066 4.066 4.205 -0.139 RESID 95 (E): CA 57.161 57.161 56.531 0.630 RESID 95 (E): CB 29.906 29.906 29.729 0.177 RESID 95 (E): H 8.281 8.281 7.665 0.616 RESID 96 (A): N 123.530 123.530 119.131 4.399 RESID 96 (A): HA 4.183 4.183 3.997 0.186 RESID 96 (A): CA 52.759 52.759 52.410 0.349 RESID 96 (A): CB 18.405 18.405 17.806 0.599 RESID 96 (A): H 8.242 8.242 7.463 0.779 RESID 97 (R): N 119.624 119.624 118.619 1.005 RESID 97 (R): HA 4.209 4.209 3.833 0.376 RESID 97 (R): CA 56.469 56.469 57.130 -0.661 RESID 97 (R): CB 30.641 30.641 29.072 1.569 RESID 97 (R): H 8.131 8.131 7.628 0.503 RESID 98 (E): N 121.837 121.837 120.257 1.580 RESID 98 (E): HA 4.177 4.177 3.905 0.272 RESID 98 (E): CA 56.531 56.531 58.432 -1.901 RESID 98 (E): CB 29.665 29.665 29.420 0.245 RESID 98 (E): H 8.374 8.374 8.659 -0.285 RESID 99 (V): N 121.265 121.265 121.164 0.101 RESID 99 (V): HA 3.974 3.974 4.086 -0.112 RESID 99 (V): CA 62.503 62.503 61.535 0.968 RESID 99 (V): CB 32.457 32.457 31.904 0.554 RESID 99 (V): H 8.261 8.261 7.951 0.310 RESID 100 (N): N 122.280 122.280 123.727 -1.447 RESID 100 (N): HA 4.718 4.718 4.660 0.058 RESID 100 (N): CA 53.117 53.117 52.894 0.223 RESID 100 (N): CB 38.768 38.768 39.225 -0.457 RESID 100 (N): H 8.639 8.639 8.703 -0.064 RESID 101 (S): N 117.046 117.046 122.415 -5.369 RESID 101 (S): HA 4.349 4.349 4.116 0.233 RESID 101 (S): CA 58.970 58.970 61.735 -2.765 RESID 101 (S): CB 63.397 63.397 63.222 0.175 RESID 101 (S): H 8.542 8.542 8.966 -0.424 RESID 102 (Q): N 122.514 122.514 120.251 2.263 RESID 102 (Q): HA 4.203 4.203 4.065 0.138 RESID 102 (Q): CA 57.170 57.170 59.307 -2.137 RESID 102 (Q): CB 28.389 28.389 28.683 -0.294 RESID 102 (Q): H 8.594 8.594 8.577 0.017 RESID 103 (E): N 120.874 120.874 119.062 1.812 RESID 103 (E): HA 4.093 4.093 4.024 0.069 RESID 103 (E): CA 57.993 57.993 59.657 -1.665 RESID 103 (E): CB 29.489 29.489 29.208 0.281 RESID 103 (E): H 8.496 8.496 8.720 -0.224 RESID 104 (E): N 120.874 120.874 118.713 2.161 RESID 104 (E): HA 4.122 4.122 4.073 0.049 RESID 104 (E): CA 57.847 57.847 59.030 -1.183 RESID 104 (E): CB 29.643 29.643 29.197 0.446 RESID 104 (E): H 8.379 8.379 7.796 0.583 RESID 105 (E): N 121.421 121.421 118.967 2.454 RESID 105 (E): HA 4.121 4.121 4.062 0.059 RESID 105 (E): CA 58.082 58.082 59.162 -1.080 RESID 105 (E): H 8.437 8.437 7.984 0.453 RESID 106 (E): N 120.640 120.640 119.698 0.942 RESID 106 (E): HA 4.004 4.004 4.050 -0.046 RESID 106 (E): CA 58.675 58.675 59.302 -0.627 RESID 106 (E): CB 29.321 29.321 29.619 -0.298 RESID 106 (E): H 8.463 8.463 7.978 0.485 RESID 107 (E): N 120.249 120.249 119.821 0.428 RESID 107 (E): HA 4.045 4.045 4.003 0.042 RESID 107 (E): CA 59.002 59.002 59.686 -0.684 RESID 107 (E): CB 29.036 29.036 29.553 -0.517 RESID 107 (E): H 8.385 8.385 7.930 0.455 RESID 108 (E): N 120.902 120.902 119.112 1.790 RESID 108 (E): HA 4.128 4.128 4.078 0.050 RESID 108 (E): CA 58.402 58.402 59.100 -0.698 RESID 108 (E): CB 28.820 28.820 29.362 -0.542 RESID 108 (E): H 8.125 8.125 7.885 0.240 RESID 109 (L): N 120.327 120.327 120.094 0.233 RESID 109 (L): HA 3.994 3.994 4.025 -0.031 RESID 109 (L): CA 57.460 57.460 57.595 -0.135 RESID 109 (L): CB 41.485 41.485 41.739 -0.254 RESID 109 (L): H 8.085 8.085 7.819 0.266 RESID 110 (L): N 121.108 121.108 120.438 0.670 RESID 110 (L): HA 4.155 4.155 3.968 0.187 RESID 110 (L): CA 57.197 57.197 58.113 -0.916 RESID 110 (L): CB 41.472 41.472 41.547 -0.075 RESID 110 (L): H 7.948 7.948 8.257 -0.309 RESID 111 (R): N 119.390 119.390 119.075 0.315 RESID 111 (R): HA 3.902 3.902 3.873 0.029 RESID 111 (R): CA 59.013 59.013 59.955 -0.942 RESID 111 (R): CB 29.965 29.965 30.075 -0.110 RESID 111 (R): H 8.111 8.111 8.075 0.036 RESID 112 (K): N 120.418 120.418 119.175 1.243 RESID 112 (K): HA 4.059 4.059 4.001 0.058 RESID 112 (K): CA 58.715 58.715 59.321 -0.606 RESID 112 (K): CB 32.443 32.443 32.254 0.189 RESID 112 (K): H 8.273 8.273 7.830 0.443 RESID 113 (A): N 122.758 122.758 123.560 -0.802 RESID 113 (A): HA 4.169 4.169 4.110 0.059 RESID 113 (A): CA 54.293 54.293 54.949 -0.656 RESID 113 (A): CB 18.053 18.053 18.442 -0.389 RESID 113 (A): H 7.978 7.978 7.943 0.035 RESID 114 (I): N 120.171 120.171 118.804 1.367 RESID 114 (I): HA 3.766 3.766 3.687 0.079 RESID 114 (I): CA 63.420 63.420 63.967 -0.547 RESID 114 (I): CB 38.078 38.078 36.929 1.149 RESID 114 (I): H 8.229 8.229 7.991 0.238 RESID 115 (A): N 123.999 123.999 121.807 2.192 RESID 115 (A): HA 4.107 4.107 3.955 0.152 RESID 115 (A): CA 54.321 54.321 55.421 -1.100 RESID 115 (A): CB 18.054 18.054 17.970 0.084 RESID 115 (A): H 8.072 8.072 7.932 0.140 RESID 116 (E): N 118.140 118.140 118.783 -0.643 RESID 116 (E): HA 4.120 4.120 3.969 0.151 RESID 116 (E): CA 57.776 57.776 59.309 -1.533 RESID 116 (E): CB 29.311 29.311 29.644 -0.333 RESID 116 (E): H 8.313 8.313 8.200 0.113 RESID 117 (S): N 115.640 115.640 115.487 0.153 RESID 117 (S): HA 4.291 4.291 4.167 0.124 RESID 117 (S): CA 59.647 59.647 61.393 -1.746 RESID 117 (S): CB 63.022 63.022 63.242 -0.220 RESID 117 (S): H 8.040 8.040 7.934 0.106 RESID 118 (L): N 122.593 122.593 118.911 3.682 RESID 118 (L): HA 4.224 4.224 4.069 0.155 RESID 118 (L): CA 55.875 55.875 56.974 -1.099 RESID 118 (L): CB 41.794 41.794 42.134 -0.340 RESID 118 (L): H 7.968 7.968 7.807 0.161 RESID 119 (N): N 117.828 117.828 114.233 3.595 RESID 119 (N): HA 4.634 4.634 4.699 -0.065 RESID 119 (N): CA 53.533 53.533 53.784 -0.251 RESID 119 (N): CB 38.545 38.545 39.216 -0.671 RESID 119 (N): H 8.183 8.183 7.747 0.436 RESID 120 (S): N 115.484 115.484 115.959 -0.475 RESID 120 (S): HA 4.332 4.332 4.504 -0.172 RESID 120 (S): CA 58.417 58.417 58.329 0.088 RESID 120 (S): CB 63.386 63.386 63.968 -0.582 RESID 120 (S): H 8.183 8.183 7.874 0.309 RESID 121 (C): N 123.139 123.139 124.621 -1.482 RESID 121 (C): CA 55.898 55.898 58.609 -2.711 RESID 121 (C): CB 30.564 30.564 29.872 0.692 RESID 121 (C): H 8.450 8.450 8.381 0.069 RESID 124 (S): N 116.031 116.031 116.633 -0.602 RESID 124 (S): HA 4.311 4.311 4.363 -0.052 RESID 124 (S): CA 58.360 58.360 57.825 0.535 RESID 124 (S): CB 63.486 63.486 63.844 -0.358 RESID 124 (S): H 8.587 8.587 8.148 0.439 RESID 125 (D): N 122.514 122.514 120.472 2.042 RESID 125 (D): HA 4.555 4.555 4.650 -0.095 RESID 125 (D): CA 54.016 54.016 53.466 0.550 RESID 125 (D): CB 40.864 40.864 41.980 -1.116 RESID 125 (D): H 8.424 8.424 8.505 -0.081 RESID 126 (A): N 124.858 124.858 128.902 -4.044 RESID 126 (A): HA 4.223 4.223 4.135 0.088 RESID 126 (A): CA 52.755 52.755 54.084 -1.329 RESID 126 (A): CB 18.695 18.695 19.125 -0.430 RESID 126 (A): H 8.398 8.398 8.732 -0.334 RESID 127 (S): N 114.781 114.781 113.478 1.303 RESID 127 (S): HA 4.296 4.296 4.439 -0.143 RESID 127 (S): CA 58.476 58.476 58.637 -0.161 RESID 127 (S): CB 63.408 63.408 63.804 -0.396 RESID 127 (S): H 8.398 8.398 8.546 -0.148 RESID 128 (A): N 125.639 125.639 120.886 4.753 RESID 128 (A): HA 4.286 4.286 3.983 0.303 RESID 128 (A): CA 52.412 52.412 53.066 -0.654 RESID 128 (A): CB 19.000 19.000 16.876 2.124 RESID 128 (A): H 8.261 8.261 7.672 0.589 RESID 129 (T): N 113.687 113.687 113.829 -0.142 RESID 129 (T): HA 4.223 4.223 4.314 -0.091 RESID 129 (T): CA 61.793 61.793 61.151 0.641 RESID 129 (T): CB 69.378 69.378 69.998 -0.620 RESID 129 (T): H 8.196 8.196 7.994 0.202 RESID 130 (R): N 124.467 124.467 123.668 0.799 RESID 130 (R): HA 4.373 4.373 4.350 0.023 RESID 130 (R): CA 55.568 55.568 56.577 -1.009 RESID 130 (R): CB 30.647 30.647 30.751 -0.104 RESID 130 (R): H 8.450 8.450 8.474 -0.024 N HA C CA CB H RESID -1 (G): -3.336 ----- ----- 0.657 ----- 0.216 RESID 75 (K): 2.999 -0.075 ----- 0.052 -0.416 0.634 RESID 76 (I): 0.862 0.032 ----- -0.096 0.085 0.756 RESID 77 (A): -4.265 -0.386 ----- 1.085 -0.338 -0.042 RESID 78 (Q): -4.216 -0.150 ----- 0.407 -0.797 -0.129 RESID 79 (M): -1.419 -0.216 ----- 0.608 0.768 -0.000 RESID 83 (E): -1.324 -0.040 ----- -0.047 -0.378 0.061 RESID 84 (Q): 0.780 -0.066 ----- -0.760 -0.410 0.385 RESID 85 (F): 0.834 0.124 ----- -0.809 -0.434 0.182 RESID 86 (A): -0.399 0.111 ----- -0.766 -0.037 0.051 RESID 87 (L): 0.828 0.280 ----- -0.915 0.013 0.023 RESID 88 (A): 0.322 0.099 ----- -0.761 -0.414 0.463 RESID 89 (L): 1.532 0.216 ----- -1.297 0.289 0.593 RESID 90 (K): 0.797 0.154 ----- -1.861 -0.094 0.340 RESID 91 (M): 0.370 -0.111 ----- -2.440 ----- 0.001 RESID 92 (S): 0.744 0.165 ----- -1.942 0.140 0.522 RESID 93 (E): 1.500 0.206 ----- -1.724 0.053 0.544 RESID 94 (Q): 0.944 0.057 ----- -1.430 0.103 0.494 RESID 95 (E): 4.533 -0.139 ----- 0.630 0.177 0.616 RESID 96 (A): 4.399 0.186 ----- 0.349 0.599 0.779 RESID 97 (R): 1.005 0.376 ----- -0.661 1.569 0.503 RESID 98 (E): 1.580 0.272 ----- -1.901 0.245 -0.285 RESID 99 (V): 0.101 -0.112 ----- 0.968 0.554 0.310 RESID 100 (N): -1.447 0.058 ----- 0.223 -0.457 -0.064 RESID 101 (S): -5.369 0.233 ----- -2.765 0.175 -0.424 RESID 102 (Q): 2.263 0.138 ----- -2.137 -0.294 0.017 RESID 103 (E): 1.812 0.069 ----- -1.665 0.281 -0.224 RESID 104 (E): 2.161 0.049 ----- -1.183 0.446 0.583 RESID 105 (E): 2.454 0.059 ----- -1.080 ----- 0.453 RESID 106 (E): 0.942 -0.046 ----- -0.627 -0.298 0.485 RESID 107 (E): 0.428 0.042 ----- -0.684 -0.517 0.455 RESID 108 (E): 1.790 0.050 ----- -0.698 -0.542 0.240 RESID 109 (L): 0.233 -0.031 ----- -0.135 -0.254 0.266 RESID 110 (L): 0.670 0.187 ----- -0.916 -0.075 -0.309 RESID 111 (R): 0.315 0.029 ----- -0.942 -0.110 0.036 RESID 112 (K): 1.243 0.058 ----- -0.606 0.189 0.443 RESID 113 (A): -0.802 0.059 ----- -0.656 -0.389 0.035 RESID 114 (I): 1.367 0.079 ----- -0.547 1.149 0.238 RESID 115 (A): 2.192 0.152 ----- -1.100 0.084 0.140 RESID 116 (E): -0.643 0.151 ----- -1.533 -0.333 0.113 RESID 117 (S): 0.153 0.124 ----- -1.746 -0.220 0.106 RESID 118 (L): 3.682 0.155 ----- -1.099 -0.340 0.161 RESID 119 (N): 3.595 -0.065 ----- -0.251 -0.671 0.436 RESID 120 (S): -0.475 -0.172 ----- 0.088 -0.582 0.309 RESID 121 (C): -1.482 ----- ----- -2.711 0.692 0.069 RESID 124 (S): -0.602 -0.052 ----- 0.535 -0.358 0.439 RESID 125 (D): 2.042 -0.095 ----- 0.550 -1.116 -0.081 RESID 126 (A): -4.044 0.088 ----- -1.329 -0.430 -0.334 RESID 127 (S): 1.303 -0.143 ----- -0.161 -0.396 -0.148 RESID 128 (A): 4.753 0.303 ----- -0.654 2.124 0.589 RESID 129 (T): -0.142 -0.091 ----- 0.641 -0.620 0.202 RESID 130 (R): 0.799 0.023 ----- -1.009 -0.104 -0.024 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 53 Average Difference: -0.549 +/- 2.133 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 53 Average Difference: -0.052 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 53 Average Difference: 0.696 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.578 ppm Count: 50 Average Difference: 0.042 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 53 Average Difference: -0.232 +/- 0.318 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.671 122.671 121.821 0.850 RESID -2 (L): HA 4.278 4.278 4.294 -0.016 RESID -2 (L): CA 55.285 55.285 55.422 -0.137 RESID -2 (L): CB 41.838 41.838 41.993 -0.155 RESID -2 (L): H 8.698 8.698 7.558 1.140 RESID -1 (G): N 109.817 109.817 114.331 -4.514 RESID -1 (G): CA 45.098 45.098 44.744 0.354 RESID -1 (G): H 8.535 8.535 8.524 0.011 RESID 75 (K): N 122.983 122.983 120.556 2.427 RESID 75 (K): HA 4.216 4.216 4.207 0.009 RESID 75 (K): CA 56.371 56.371 56.700 -0.329 RESID 75 (K): CB 32.488 32.488 33.187 -0.699 RESID 75 (K): H 8.411 8.411 7.849 0.562 RESID 76 (I): N 122.749 122.749 122.106 0.643 RESID 76 (I): HA 4.059 4.059 3.993 0.066 RESID 76 (I): CA 61.181 61.181 61.401 -0.221 RESID 76 (I): CB 38.371 38.371 38.513 -0.142 RESID 76 (I): H 8.242 8.242 7.426 0.816 RESID 77 (A): N 127.358 127.358 130.031 -2.673 RESID 77 (A): HA 4.183 4.183 4.242 -0.059 RESID 77 (A): CA 52.609 52.609 51.645 0.964 RESID 77 (A): CB 18.812 18.812 19.348 -0.536 RESID 77 (A): H 8.463 8.463 8.132 0.332 RESID 78 (Q): N 119.077 119.077 119.694 -0.617 RESID 78 (Q): HA 4.214 4.214 4.173 0.041 RESID 78 (Q): CA 55.596 55.596 56.218 -0.621 RESID 78 (Q): CB 29.016 29.016 28.989 0.027 RESID 78 (Q): H 8.359 8.359 8.345 0.014 RESID 79 (M): N 121.781 121.781 123.687 -1.906 RESID 79 (M): HA 4.450 4.450 4.548 -0.098 RESID 79 (M): CA 55.906 55.906 55.247 0.659 RESID 79 (M): CB 34.019 34.019 33.204 0.815 RESID 79 (M): H 8.360 8.360 8.235 0.125 RESID 83 (E): N 120.249 120.249 121.180 -0.931 RESID 83 (E): HA 4.056 4.056 4.096 -0.040 RESID 83 (E): CA 58.801 58.801 58.969 -0.168 RESID 83 (E): CB 29.315 29.315 29.876 -0.561 RESID 83 (E): H 8.776 8.776 8.707 0.069 RESID 84 (Q): N 119.958 119.958 118.861 1.097 RESID 84 (Q): HA 3.985 3.985 4.069 -0.084 RESID 84 (Q): CA 57.908 57.908 58.556 -0.648 RESID 84 (Q): CB 28.390 28.390 28.841 -0.451 RESID 84 (Q): H 8.037 8.037 7.614 0.423 RESID 85 (F): N 121.733 121.733 120.938 0.795 RESID 85 (F): HA 4.305 4.305 4.247 0.058 RESID 85 (F): CA 60.256 60.256 60.725 -0.469 RESID 85 (F): CB 38.716 38.716 39.133 -0.417 RESID 85 (F): H 8.652 8.652 8.791 -0.139 RESID 86 (A): N 121.811 121.811 122.060 -0.249 RESID 86 (A): HA 4.052 4.052 3.910 0.142 RESID 86 (A): CA 54.315 54.315 55.011 -0.696 RESID 86 (A): CB 18.074 18.074 18.063 0.011 RESID 86 (A): H 8.209 8.209 8.149 0.060 RESID 87 (L): N 119.780 119.780 120.168 -0.388 RESID 87 (L): HA 4.137 4.137 3.929 0.208 RESID 87 (L): CA 56.826 56.826 57.673 -0.848 RESID 87 (L): CB 41.605 41.605 41.416 0.189 RESID 87 (L): H 7.877 7.877 7.657 0.220 RESID 88 (A): N 122.593 122.593 121.310 1.283 RESID 88 (A): HA 4.052 4.052 3.897 0.155 RESID 88 (A): CA 54.021 54.021 54.969 -0.948 RESID 88 (A): CB 17.768 17.768 18.093 -0.325 RESID 88 (A): H 8.020 8.020 7.680 0.340 RESID 89 (L): N 120.028 120.028 118.591 1.437 RESID 89 (L): HA 4.052 4.052 3.782 0.270 RESID 89 (L): CA 56.502 56.502 57.270 -0.768 RESID 89 (L): CB 41.538 41.538 41.376 0.162 RESID 89 (L): H 8.021 8.021 7.431 0.590 RESID 90 (K): N 120.483 120.483 118.584 1.899 RESID 90 (K): HA 4.148 4.148 4.170 -0.022 RESID 90 (K): CA 57.557 57.557 59.154 -1.597 RESID 90 (K): CB 32.215 32.215 32.262 -0.047 RESID 90 (K): H 7.896 7.896 7.569 0.327 RESID 91 (M): N 119.156 119.156 119.348 -0.192 RESID 91 (M): HA 4.291 4.291 4.181 0.110 RESID 91 (M): CA 56.541 56.541 58.536 -1.995 RESID 91 (M): H 8.320 8.320 7.731 0.589 RESID 92 (S): N 116.382 116.382 115.170 1.212 RESID 92 (S): HA 4.291 4.291 4.080 0.211 RESID 92 (S): CA 59.584 59.584 61.478 -1.894 RESID 92 (S): CB 63.074 63.074 62.427 0.647 RESID 92 (S): H 8.297 8.297 8.043 0.254 RESID 93 (E): N 122.202 122.202 121.114 1.088 RESID 93 (E): HA 4.135 4.135 3.950 0.185 RESID 93 (E): CA 57.508 57.508 58.972 -1.464 RESID 93 (E): CB 29.613 29.613 29.249 0.364 RESID 93 (E): H 8.313 8.313 7.693 0.620 RESID 94 (Q): N 119.546 119.546 117.850 1.696 RESID 94 (Q): HA 4.135 4.135 4.039 0.096 RESID 94 (Q): CA 56.877 56.877 58.715 -1.838 RESID 94 (Q): CB 28.826 28.826 28.772 0.054 RESID 94 (Q): H 8.177 8.177 7.533 0.644 RESID 95 (E): N 121.030 121.030 116.272 4.758 RESID 95 (E): HA 4.066 4.066 4.258 -0.192 RESID 95 (E): CA 57.161 57.161 56.749 0.412 RESID 95 (E): CB 29.906 29.906 29.457 0.449 RESID 95 (E): H 8.281 8.281 7.695 0.586 RESID 96 (A): N 123.530 123.530 119.351 4.179 RESID 96 (A): HA 4.183 4.183 4.023 0.160 RESID 96 (A): CA 52.759 52.759 53.163 -0.404 RESID 96 (A): CB 18.405 18.405 17.324 1.081 RESID 96 (A): H 8.242 8.242 7.206 1.036 RESID 97 (R): N 119.624 119.624 113.823 5.801 RESID 97 (R): HA 4.209 4.209 3.882 0.327 RESID 97 (R): CA 56.469 56.469 58.236 -1.767 RESID 97 (R): CB 30.641 30.641 28.361 2.280 RESID 97 (R): H 8.131 8.131 8.253 -0.122 RESID 98 (E): N 121.837 121.837 117.159 4.678 RESID 98 (E): HA 4.177 4.177 4.414 -0.237 RESID 98 (E): CA 56.531 56.531 55.773 0.758 RESID 98 (E): CB 29.665 29.665 31.979 -2.313 RESID 98 (E): H 8.374 8.374 7.741 0.633 RESID 99 (V): N 121.265 121.265 122.167 -0.902 RESID 99 (V): HA 3.974 3.974 4.114 -0.140 RESID 99 (V): CA 62.503 62.503 62.179 0.324 RESID 99 (V): CB 32.457 32.457 32.319 0.139 RESID 99 (V): H 8.261 8.261 8.256 0.005 RESID 100 (N): N 122.280 122.280 121.444 0.836 RESID 100 (N): HA 4.718 4.718 4.665 0.053 RESID 100 (N): CA 53.117 53.117 53.187 -0.070 RESID 100 (N): CB 38.768 38.768 39.220 -0.452 RESID 100 (N): H 8.639 8.639 8.470 0.169 RESID 101 (S): N 117.046 117.046 118.439 -1.393 RESID 101 (S): HA 4.349 4.349 4.319 0.030 RESID 101 (S): CA 58.970 58.970 61.876 -2.906 RESID 101 (S): CB 63.397 63.397 63.200 0.197 RESID 101 (S): H 8.542 8.542 8.869 -0.327 RESID 102 (Q): N 122.514 122.514 119.799 2.715 RESID 102 (Q): HA 4.203 4.203 3.986 0.217 RESID 102 (Q): CA 57.170 57.170 59.004 -1.834 RESID 102 (Q): CB 28.389 28.389 28.310 0.079 RESID 102 (Q): H 8.594 8.594 8.614 -0.020 RESID 103 (E): N 120.874 120.874 119.278 1.596 RESID 103 (E): HA 4.093 4.093 4.085 0.008 RESID 103 (E): CA 57.993 57.993 58.995 -1.002 RESID 103 (E): CB 29.489 29.489 29.241 0.248 RESID 103 (E): H 8.496 8.496 7.762 0.734 RESID 104 (E): N 120.874 120.874 119.915 0.959 RESID 104 (E): HA 4.122 4.122 4.262 -0.140 RESID 104 (E): CA 57.847 57.847 59.089 -1.242 RESID 104 (E): CB 29.643 29.643 29.606 0.037 RESID 104 (E): H 8.379 8.379 7.655 0.724 RESID 105 (E): N 121.421 121.421 120.111 1.310 RESID 105 (E): HA 4.121 4.121 3.984 0.137 RESID 105 (E): CA 58.082 58.082 59.367 -1.285 RESID 105 (E): H 8.437 8.437 7.964 0.473 RESID 106 (E): N 120.640 120.640 119.055 1.585 RESID 106 (E): HA 4.004 4.004 3.985 0.019 RESID 106 (E): CA 58.675 58.675 59.430 -0.755 RESID 106 (E): CB 29.321 29.321 29.494 -0.173 RESID 106 (E): H 8.463 8.463 7.875 0.588 RESID 107 (E): N 120.249 120.249 119.382 0.867 RESID 107 (E): HA 4.045 4.045 3.998 0.047 RESID 107 (E): CA 59.002 59.002 59.488 -0.486 RESID 107 (E): CB 29.036 29.036 29.410 -0.374 RESID 107 (E): H 8.385 8.385 7.875 0.510 RESID 108 (E): N 120.902 120.902 120.291 0.611 RESID 108 (E): HA 4.128 4.128 4.032 0.096 RESID 108 (E): CA 58.402 58.402 59.261 -0.859 RESID 108 (E): CB 28.820 28.820 29.454 -0.634 RESID 108 (E): H 8.125 8.125 7.652 0.473 RESID 109 (L): N 120.327 120.327 120.319 0.008 RESID 109 (L): HA 3.994 3.994 4.074 -0.080 RESID 109 (L): CA 57.460 57.460 57.980 -0.520 RESID 109 (L): CB 41.485 41.485 41.192 0.293 RESID 109 (L): H 8.085 8.085 7.633 0.452 RESID 110 (L): N 121.108 121.108 119.769 1.339 RESID 110 (L): HA 4.155 4.155 3.972 0.183 RESID 110 (L): CA 57.197 57.197 58.261 -1.064 RESID 110 (L): CB 41.472 41.472 41.335 0.137 RESID 110 (L): H 7.948 7.948 7.942 0.006 RESID 111 (R): N 119.390 119.390 119.475 -0.085 RESID 111 (R): HA 3.902 3.902 3.898 0.004 RESID 111 (R): CA 59.013 59.013 59.877 -0.864 RESID 111 (R): CB 29.965 29.965 30.086 -0.121 RESID 111 (R): H 8.111 8.111 8.534 -0.423 RESID 112 (K): N 120.418 120.418 119.633 0.785 RESID 112 (K): HA 4.059 4.059 4.024 0.035 RESID 112 (K): CA 58.715 58.715 59.394 -0.679 RESID 112 (K): CB 32.443 32.443 32.400 0.043 RESID 112 (K): H 8.273 8.273 8.125 0.148 RESID 113 (A): N 122.758 122.758 121.945 0.813 RESID 113 (A): HA 4.169 4.169 4.077 0.092 RESID 113 (A): CA 54.293 54.293 55.037 -0.744 RESID 113 (A): CB 18.053 18.053 18.132 -0.079 RESID 113 (A): H 7.978 7.978 7.887 0.091 RESID 114 (I): N 120.171 120.171 119.082 1.089 RESID 114 (I): HA 3.766 3.766 3.595 0.171 RESID 114 (I): CA 63.420 63.420 65.326 -1.906 RESID 114 (I): CB 38.078 38.078 37.857 0.221 RESID 114 (I): H 8.229 8.229 7.886 0.343 RESID 115 (A): N 123.999 123.999 121.700 2.299 RESID 115 (A): HA 4.107 4.107 3.966 0.141 RESID 115 (A): CA 54.321 54.321 55.396 -1.075 RESID 115 (A): CB 18.054 18.054 17.943 0.111 RESID 115 (A): H 8.072 8.072 8.013 0.059 RESID 116 (E): N 118.140 118.140 118.734 -0.594 RESID 116 (E): HA 4.120 4.120 4.034 0.086 RESID 116 (E): CA 57.776 57.776 58.880 -1.104 RESID 116 (E): CB 29.311 29.311 29.312 -0.001 RESID 116 (E): H 8.313 8.313 8.313 -0.000 RESID 117 (S): N 115.640 115.640 114.951 0.689 RESID 117 (S): HA 4.291 4.291 4.257 0.034 RESID 117 (S): CA 59.647 59.647 61.469 -1.822 RESID 117 (S): CB 63.022 63.022 63.085 -0.063 RESID 117 (S): H 8.040 8.040 7.822 0.218 RESID 118 (L): N 122.593 122.593 119.759 2.834 RESID 118 (L): HA 4.224 4.224 4.073 0.151 RESID 118 (L): CA 55.875 55.875 56.990 -1.115 RESID 118 (L): CB 41.794 41.794 41.992 -0.198 RESID 118 (L): H 7.968 7.968 7.641 0.327 RESID 119 (N): N 117.828 117.828 115.495 2.333 RESID 119 (N): HA 4.634 4.634 4.675 -0.041 RESID 119 (N): CA 53.533 53.533 54.050 -0.517 RESID 119 (N): CB 38.545 38.545 38.719 -0.174 RESID 119 (N): H 8.183 8.183 8.091 0.092 RESID 120 (S): N 115.484 115.484 115.041 0.443 RESID 120 (S): HA 4.332 4.332 4.367 -0.035 RESID 120 (S): CA 58.417 58.417 59.370 -0.953 RESID 120 (S): CB 63.386 63.386 63.970 -0.584 RESID 120 (S): H 8.183 8.183 7.586 0.597 RESID 121 (C): N 123.139 123.139 121.469 1.670 RESID 121 (C): CA 55.898 55.898 58.414 -2.516 RESID 121 (C): CB 30.564 30.564 28.466 2.098 RESID 121 (C): H 8.450 8.450 8.280 0.170 RESID 124 (S): N 116.031 116.031 116.834 -0.803 RESID 124 (S): HA 4.311 4.311 4.342 -0.031 RESID 124 (S): CA 58.360 58.360 58.633 -0.273 RESID 124 (S): CB 63.486 63.486 64.038 -0.552 RESID 124 (S): H 8.587 8.587 8.318 0.269 RESID 125 (D): N 122.514 122.514 124.845 -2.331 RESID 125 (D): HA 4.555 4.555 4.506 0.049 RESID 125 (D): CA 54.016 54.016 54.769 -0.753 RESID 125 (D): CB 40.864 40.864 42.078 -1.214 RESID 125 (D): H 8.424 8.424 8.491 -0.067 RESID 126 (A): N 124.858 124.858 128.185 -3.327 RESID 126 (A): HA 4.223 4.223 4.131 0.092 RESID 126 (A): CA 52.755 52.755 54.099 -1.344 RESID 126 (A): CB 18.695 18.695 19.004 -0.309 RESID 126 (A): H 8.398 8.398 8.605 -0.207 RESID 127 (S): N 114.781 114.781 113.519 1.262 RESID 127 (S): HA 4.296 4.296 4.435 -0.139 RESID 127 (S): CA 58.476 58.476 58.866 -0.390 RESID 127 (S): CB 63.408 63.408 63.876 -0.468 RESID 127 (S): H 8.398 8.398 8.126 0.272 RESID 128 (A): N 125.639 125.639 120.848 4.791 RESID 128 (A): HA 4.286 4.286 4.019 0.267 RESID 128 (A): CA 52.412 52.412 53.426 -1.014 RESID 128 (A): CB 19.000 19.000 17.465 1.535 RESID 128 (A): H 8.261 8.261 7.671 0.590 RESID 129 (T): N 113.687 113.687 111.839 1.848 RESID 129 (T): HA 4.223 4.223 4.302 -0.079 RESID 129 (T): CA 61.793 61.793 61.165 0.628 RESID 129 (T): CB 69.378 69.378 70.140 -0.762 RESID 129 (T): H 8.196 8.196 7.734 0.462 RESID 130 (R): N 124.467 124.467 123.313 1.154 RESID 130 (R): HA 4.373 4.373 4.384 -0.011 RESID 130 (R): CA 55.568 55.568 56.481 -0.913 RESID 130 (R): CB 30.647 30.647 30.821 -0.174 RESID 130 (R): H 8.450 8.450 8.499 -0.049 N HA C CA CB H RESID -1 (G): -4.514 ----- ----- 0.354 ----- 0.011 RESID 75 (K): 2.427 0.009 ----- -0.329 -0.699 0.562 RESID 76 (I): 0.643 0.066 ----- -0.221 -0.142 0.816 RESID 77 (A): -2.673 -0.059 ----- 0.964 -0.536 0.332 RESID 78 (Q): -0.617 0.041 ----- -0.621 0.027 0.014 RESID 79 (M): -1.906 -0.098 ----- 0.659 0.815 0.125 RESID 83 (E): -0.931 -0.040 ----- -0.168 -0.561 0.069 RESID 84 (Q): 1.097 -0.084 ----- -0.648 -0.451 0.423 RESID 85 (F): 0.795 0.058 ----- -0.469 -0.417 -0.139 RESID 86 (A): -0.249 0.142 ----- -0.696 0.011 0.060 RESID 87 (L): -0.388 0.208 ----- -0.848 0.189 0.220 RESID 88 (A): 1.283 0.155 ----- -0.948 -0.325 0.340 RESID 89 (L): 1.437 0.270 ----- -0.768 0.162 0.590 RESID 90 (K): 1.899 -0.022 ----- -1.597 -0.047 0.327 RESID 91 (M): -0.192 0.110 ----- -1.995 ----- 0.589 RESID 92 (S): 1.212 0.211 ----- -1.894 0.647 0.254 RESID 93 (E): 1.088 0.185 ----- -1.464 0.364 0.620 RESID 94 (Q): 1.696 0.096 ----- -1.838 0.054 0.644 RESID 95 (E): 4.758 -0.192 ----- 0.412 0.449 0.586 RESID 96 (A): 4.179 0.160 ----- -0.404 1.081 1.036 RESID 97 (R): 5.801 0.327 ----- -1.767 2.280 -0.122 RESID 98 (E): 4.678 -0.237 ----- 0.758 -2.313 0.633 RESID 99 (V): -0.902 -0.140 ----- 0.324 0.139 0.005 RESID 100 (N): 0.836 0.053 ----- -0.070 -0.452 0.169 RESID 101 (S): -1.393 0.030 ----- -2.906 0.197 -0.327 RESID 102 (Q): 2.715 0.217 ----- -1.834 0.079 -0.020 RESID 103 (E): 1.596 0.008 ----- -1.002 0.248 0.734 RESID 104 (E): 0.959 -0.140 ----- -1.242 0.037 0.724 RESID 105 (E): 1.310 0.137 ----- -1.285 ----- 0.473 RESID 106 (E): 1.585 0.019 ----- -0.755 -0.173 0.588 RESID 107 (E): 0.867 0.047 ----- -0.486 -0.374 0.510 RESID 108 (E): 0.611 0.096 ----- -0.859 -0.634 0.473 RESID 109 (L): 0.008 -0.080 ----- -0.520 0.293 0.452 RESID 110 (L): 1.339 0.183 ----- -1.064 0.137 0.006 RESID 111 (R): -0.085 0.004 ----- -0.864 -0.121 -0.423 RESID 112 (K): 0.785 0.035 ----- -0.679 0.043 0.148 RESID 113 (A): 0.813 0.092 ----- -0.744 -0.079 0.091 RESID 114 (I): 1.089 0.171 ----- -1.906 0.221 0.343 RESID 115 (A): 2.299 0.141 ----- -1.075 0.111 0.059 RESID 116 (E): -0.594 0.086 ----- -1.104 -0.001 -0.000 RESID 117 (S): 0.689 0.034 ----- -1.822 -0.063 0.218 RESID 118 (L): 2.834 0.151 ----- -1.115 -0.198 0.327 RESID 119 (N): 2.333 -0.041 ----- -0.517 -0.174 0.092 RESID 120 (S): 0.443 -0.035 ----- -0.953 -0.584 0.597 RESID 121 (C): 1.670 ----- ----- -2.516 2.098 0.170 RESID 124 (S): -0.803 -0.031 ----- -0.273 -0.552 0.269 RESID 125 (D): -2.331 0.049 ----- -0.753 -1.214 -0.067 RESID 126 (A): -3.327 0.092 ----- -1.344 -0.309 -0.207 RESID 127 (S): 1.262 -0.139 ----- -0.390 -0.468 0.272 RESID 128 (A): 4.791 0.267 ----- -1.014 1.535 0.590 RESID 129 (T): 1.848 -0.079 ----- 0.628 -0.762 0.462 RESID 130 (R): 1.154 -0.011 ----- -0.913 -0.174 -0.049 DATA CS_STAT_INFO N RMS: 2.141 ppm Count: 53 Average Difference: -0.883 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 53 Average Difference: -0.056 +/- 0.126 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 53 Average Difference: 0.806 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 50 Average Difference: 0.015 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 53 Average Difference: -0.298 +/- 0.330 ppm