For BMRB entry 18084: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 120.863 -1.169 RESID 83 (E): HA 4.059 4.059 3.999 0.060 RESID 83 (E): CA 59.784 59.784 59.802 -0.018 RESID 83 (E): CB 29.191 29.191 29.219 -0.028 RESID 83 (E): H 8.307 8.307 8.507 -0.200 RESID 84 (E): N 120.715 120.715 118.963 1.752 RESID 84 (E): HA 4.064 4.064 4.113 -0.049 RESID 84 (E): CA 59.505 59.505 59.228 0.277 RESID 84 (E): CB 30.028 30.028 28.659 1.369 RESID 84 (E): H 7.675 7.675 8.781 -1.106 RESID 85 (I): N 121.349 121.349 119.415 1.934 RESID 85 (I): HA 3.866 3.866 3.869 -0.003 RESID 85 (I): CA 65.483 65.483 64.743 0.740 RESID 85 (I): CB 37.465 37.465 37.519 -0.054 RESID 85 (I): H 7.940 7.940 7.746 0.194 RESID 86 (R): N 122.126 122.126 120.373 1.753 RESID 86 (R): HA 4.223 4.223 4.031 0.192 RESID 86 (R): CA 60.172 60.172 59.768 0.404 RESID 86 (R): CB 29.624 29.624 30.238 -0.614 RESID 86 (R): H 8.535 8.535 7.730 0.805 RESID 87 (E): N 118.362 118.362 118.236 0.126 RESID 87 (E): HA 4.067 4.067 4.165 -0.098 RESID 87 (E): CA 59.261 59.261 58.499 0.762 RESID 87 (E): CB 29.515 29.515 29.209 0.306 RESID 87 (E): H 8.232 8.232 8.325 -0.093 RESID 88 (A): N 121.569 121.569 122.846 -1.277 RESID 88 (A): HA 4.205 4.205 3.954 0.251 RESID 88 (A): CA 55.505 55.505 54.815 0.690 RESID 88 (A): CB 17.919 17.919 17.772 0.147 RESID 88 (A): H 8.011 8.011 7.990 0.021 RESID 89 (F): N 119.066 119.066 118.722 0.344 RESID 89 (F): HA 3.295 3.295 3.534 -0.239 RESID 89 (F): CA 62.428 62.428 61.818 0.610 RESID 89 (F): CB 39.058 39.058 38.913 0.145 RESID 89 (F): H 8.682 8.682 7.597 1.085 RESID 90 (R): N 115.506 115.506 118.310 -2.804 RESID 90 (R): HA 3.894 3.894 4.104 -0.210 RESID 90 (R): CA 58.779 58.779 58.525 0.254 RESID 90 (R): CB 30.526 30.526 29.287 1.239 RESID 90 (R): H 7.803 7.803 7.500 0.303 RESID 91 (V): N 118.528 118.528 117.821 0.707 RESID 91 (V): HA 3.498 3.498 3.910 -0.412 RESID 91 (V): CA 65.886 65.886 65.566 0.320 RESID 91 (V): CB 31.135 31.135 31.767 -0.632 RESID 91 (V): H 7.457 7.457 7.625 -0.168 RESID 92 (F): N 114.999 114.999 116.139 -1.140 RESID 92 (F): HA 4.182 4.182 4.315 -0.133 RESID 92 (F): CA 60.728 60.728 57.622 3.106 RESID 92 (F): CB 41.596 41.596 38.651 2.945 RESID 92 (F): H 7.119 7.119 7.955 -0.836 RESID 93 (D): N 116.105 116.105 119.463 -3.358 RESID 93 (D): HA 4.609 4.609 4.844 -0.235 RESID 93 (D): CA 52.575 52.575 53.883 -1.308 RESID 93 (D): CB 38.699 38.699 40.672 -1.973 RESID 93 (D): H 7.966 7.966 7.934 0.033 RESID 94 (K): N 126.306 126.306 127.056 -0.750 RESID 94 (K): HA 3.956 3.956 4.338 -0.382 RESID 94 (K): CA 59.124 59.124 57.874 1.250 RESID 94 (K): CB 32.783 32.783 33.175 -0.392 RESID 94 (K): H 7.912 7.912 8.595 -0.683 RESID 95 (D): N 114.408 114.408 118.717 -4.309 RESID 95 (D): HA 4.574 4.574 4.500 0.074 RESID 95 (D): CA 53.094 53.094 54.988 -1.894 RESID 95 (D): CB 39.625 39.625 41.467 -1.841 RESID 95 (D): H 8.210 8.210 8.113 0.097 RESID 96 (G): N 109.216 109.216 110.079 -0.863 RESID 96 (G): CA 47.204 47.204 45.305 1.899 RESID 96 (G): H 7.789 7.789 8.757 -0.968 RESID 97 (N): N 119.756 119.756 118.613 1.143 RESID 97 (N): HA 4.670 4.670 4.855 -0.185 RESID 97 (N): CA 52.817 52.817 52.053 0.764 RESID 97 (N): CB 38.260 38.260 39.643 -1.383 RESID 97 (N): H 8.376 8.376 8.950 -0.574 RESID 98 (G): N 112.788 112.788 109.238 3.550 RESID 98 (G): CA 45.075 45.075 46.037 -0.962 RESID 98 (G): H 10.652 10.652 9.066 1.586 RESID 99 (Y): N 116.107 116.107 117.055 -0.948 RESID 99 (Y): HA 5.061 5.061 5.014 0.047 RESID 99 (Y): CA 56.262 56.262 56.973 -0.711 RESID 99 (Y): CB 43.007 43.007 42.173 0.834 RESID 99 (Y): H 7.674 7.674 7.948 -0.274 RESID 100 (I): N 127.280 127.280 125.194 2.086 RESID 100 (I): HA 4.720 4.720 4.141 0.579 RESID 100 (I): CA 61.231 61.231 60.962 0.269 RESID 100 (I): CB 39.342 39.342 37.682 1.660 RESID 100 (I): H 10.172 10.172 8.356 1.816 RESID 101 (S): N 123.721 123.721 122.747 0.974 RESID 101 (S): HA 4.959 4.959 4.701 0.258 RESID 101 (S): CA 55.629 55.629 56.544 -0.915 RESID 101 (S): CB 66.984 66.984 65.261 1.723 RESID 101 (S): H 8.978 8.978 8.236 0.742 RESID 102 (A): N 123.086 123.086 127.327 -4.241 RESID 102 (A): HA 3.920 3.920 4.032 -0.112 RESID 102 (A): CA 55.987 55.987 55.466 0.521 RESID 102 (A): CB 18.036 18.036 18.615 -0.579 RESID 102 (A): H 9.212 9.212 9.009 0.203 RESID 103 (A): N 118.515 118.515 120.137 -1.622 RESID 103 (A): HA 4.066 4.066 3.979 0.087 RESID 103 (A): CA 55.277 55.277 54.812 0.465 RESID 103 (A): CB 18.403 18.403 18.251 0.152 RESID 103 (A): H 8.234 8.234 8.393 -0.159 RESID 104 (E): N 120.368 120.368 118.625 1.743 RESID 104 (E): HA 4.052 4.052 4.072 -0.020 RESID 104 (E): CA 59.617 59.617 59.115 0.502 RESID 104 (E): CB 29.263 29.263 29.438 -0.175 RESID 104 (E): H 7.863 7.863 8.271 -0.408 RESID 105 (L): N 121.416 121.416 120.995 0.421 RESID 105 (L): HA 4.187 4.187 3.966 0.221 RESID 105 (L): CA 58.561 58.561 57.374 1.187 RESID 105 (L): CB 42.122 42.122 41.715 0.407 RESID 105 (L): H 8.502 8.502 8.585 -0.083 RESID 106 (R): N 118.344 118.344 118.978 -0.634 RESID 106 (R): HA 3.710 3.710 3.805 -0.095 RESID 106 (R): CA 60.063 60.063 60.302 -0.239 RESID 106 (R): CB 30.399 30.399 29.753 0.646 RESID 106 (R): H 8.691 8.691 7.883 0.808 RESID 107 (H): N 119.487 119.487 119.812 -0.325 RESID 107 (H): HA 4.307 4.307 4.317 -0.010 RESID 107 (H): CA 60.105 60.105 59.117 0.988 RESID 107 (H): CB 30.761 30.761 30.006 0.755 RESID 107 (H): H 7.960 7.960 7.588 0.372 RESID 108 (V): N 119.546 119.546 119.877 -0.331 RESID 108 (V): HA 3.513 3.513 3.391 0.122 RESID 108 (V): CA 66.746 66.746 66.366 0.380 RESID 108 (V): CB 31.783 31.783 31.225 0.558 RESID 108 (V): H 7.896 7.896 7.356 0.540 RESID 109 (M): N 115.613 115.613 116.762 -1.149 RESID 109 (M): HA 4.359 4.359 4.168 0.191 RESID 109 (M): CA 57.020 57.020 57.388 -0.368 RESID 109 (M): CB 29.108 29.108 31.936 -2.828 RESID 109 (M): H 8.348 8.348 8.498 -0.150 RESID 110 (T): N 116.414 116.414 113.785 2.629 RESID 110 (T): HA 4.115 4.115 4.029 0.086 RESID 110 (T): CA 66.511 66.511 65.802 0.709 RESID 110 (T): CB 68.667 68.667 68.353 0.314 RESID 110 (T): H 8.318 8.318 8.294 0.024 RESID 111 (N): N 123.002 123.002 119.926 3.076 RESID 111 (N): HA 4.476 4.476 4.432 0.044 RESID 111 (N): CA 55.892 55.892 55.048 0.843 RESID 111 (N): CB 38.279 38.279 38.499 -0.220 RESID 111 (N): H 7.792 7.792 7.595 0.197 RESID 112 (L): N 119.010 119.010 118.754 0.256 RESID 112 (L): HA 4.331 4.331 4.082 0.249 RESID 112 (L): CA 55.619 55.619 56.469 -0.850 RESID 112 (L): CB 42.190 42.190 42.402 -0.212 RESID 112 (L): H 7.788 7.788 7.432 0.356 RESID 113 (G): N 106.844 106.844 105.728 1.116 RESID 113 (G): CA 45.330 45.330 44.697 0.633 RESID 113 (G): H 7.816 7.816 7.313 0.503 RESID 114 (E): N 120.325 120.325 124.402 -4.077 RESID 114 (E): HA 4.454 4.454 4.268 0.186 RESID 114 (E): CA 55.014 55.014 56.053 -1.039 RESID 114 (E): CB 30.494 30.494 29.124 1.370 RESID 114 (E): H 7.888 7.888 8.694 -0.806 RESID 115 (K): N 125.103 125.103 125.214 -0.111 RESID 115 (K): HA 4.401 4.401 4.234 0.167 RESID 115 (K): CA 55.500 55.500 56.247 -0.747 RESID 115 (K): CB 31.970 31.970 32.281 -0.311 RESID 115 (K): H 8.576 8.576 8.160 0.416 RESID 116 (L): N 124.861 124.861 126.793 -1.932 RESID 116 (L): HA 4.759 4.759 4.535 0.224 RESID 116 (L): CA 54.130 54.130 53.620 0.510 RESID 116 (L): CB 44.629 44.629 43.062 1.567 RESID 116 (L): H 8.002 8.002 8.430 -0.428 RESID 117 (T): N 114.594 114.594 112.563 2.031 RESID 117 (T): HA 4.601 4.601 4.372 0.229 RESID 117 (T): CA 60.777 60.777 61.154 -0.377 RESID 117 (T): CB 71.180 71.180 70.388 0.792 RESID 117 (T): H 9.238 9.238 9.376 -0.138 RESID 118 (D): N 121.017 121.017 121.361 -0.344 RESID 118 (D): HA 4.216 4.216 4.276 -0.060 RESID 118 (D): CA 58.138 58.138 58.892 -0.753 RESID 118 (D): CB 39.658 39.658 40.610 -0.952 RESID 118 (D): H 8.854 8.854 8.838 0.016 RESID 119 (E): N 119.262 119.262 118.768 0.494 RESID 119 (E): HA 4.113 4.113 4.094 0.019 RESID 119 (E): CA 59.919 59.919 59.540 0.379 RESID 119 (E): CB 29.132 29.132 29.299 -0.167 RESID 119 (E): H 8.629 8.629 8.814 -0.185 RESID 120 (E): N 118.567 118.567 120.072 -1.505 RESID 120 (E): HA 4.074 4.074 4.027 0.047 RESID 120 (E): CA 59.391 59.391 59.421 -0.030 RESID 120 (E): CB 30.211 30.211 29.639 0.572 RESID 120 (E): H 8.097 8.097 7.521 0.576 RESID 121 (V): N 120.686 120.686 120.412 0.274 RESID 121 (V): HA 3.465 3.465 3.665 -0.200 RESID 121 (V): CA 66.809 66.809 67.143 -0.334 RESID 121 (V): CB 31.587 31.587 31.569 0.018 RESID 121 (V): H 7.969 7.969 8.161 -0.192 RESID 122 (D): N 119.330 119.330 120.133 -0.803 RESID 122 (D): HA 4.348 4.348 4.298 0.050 RESID 122 (D): CA 57.868 57.868 57.756 0.112 RESID 122 (D): CB 40.541 40.541 40.997 -0.456 RESID 122 (D): H 7.972 7.972 8.196 -0.224 RESID 123 (E): N 119.682 119.682 120.170 -0.488 RESID 123 (E): HA 3.975 3.975 3.910 0.065 RESID 123 (E): CA 59.521 59.521 59.432 0.089 RESID 123 (E): CB 29.566 29.566 29.571 -0.005 RESID 123 (E): H 8.016 8.016 8.283 -0.267 RESID 124 (M): N 119.466 119.466 117.133 2.333 RESID 124 (M): HA 4.123 4.123 4.154 -0.031 RESID 124 (M): CA 60.111 60.111 59.422 0.689 RESID 124 (M): CB 33.358 33.358 32.715 0.644 RESID 124 (M): H 7.825 7.825 7.885 -0.060 RESID 125 (I): N 119.195 119.195 115.139 4.056 RESID 125 (I): HA 3.821 3.821 3.890 -0.069 RESID 125 (I): CA 63.732 63.732 62.952 0.780 RESID 125 (I): CB 36.277 36.277 37.224 -0.947 RESID 125 (I): H 7.952 7.952 7.301 0.651 RESID 126 (R): N 118.673 118.673 118.903 -0.230 RESID 126 (R): HA 4.063 4.063 4.130 -0.067 RESID 126 (R): CA 59.825 59.825 59.135 0.690 RESID 126 (R): CB 30.427 30.427 30.368 0.059 RESID 126 (R): H 8.492 8.492 8.277 0.214 RESID 127 (E): N 116.432 116.432 116.265 0.167 RESID 127 (E): HA 4.036 4.036 4.346 -0.310 RESID 127 (E): CA 58.676 58.676 57.270 1.406 RESID 127 (E): CB 29.842 29.842 29.959 -0.117 RESID 127 (E): H 7.944 7.944 8.092 -0.148 RESID 128 (A): N 118.021 118.021 120.322 -2.301 RESID 128 (A): HA 4.466 4.466 4.462 0.004 RESID 128 (A): CA 51.798 51.798 51.484 0.314 RESID 128 (A): CB 22.115 22.115 19.729 2.386 RESID 128 (A): H 7.195 7.195 7.328 -0.133 RESID 129 (D): N 117.984 117.984 117.942 0.042 RESID 129 (D): HA 4.494 4.494 5.002 -0.508 RESID 129 (D): CA 54.472 54.472 53.774 0.698 RESID 129 (D): CB 40.753 40.753 42.566 -1.813 RESID 129 (D): H 8.024 8.024 7.386 0.638 RESID 130 (I): N 127.861 127.861 125.481 2.380 RESID 130 (I): HA 3.918 3.918 4.276 -0.358 RESID 130 (I): CA 63.240 63.240 61.660 1.580 RESID 130 (I): CB 38.809 38.809 39.634 -0.825 RESID 130 (I): H 8.302 8.302 9.683 -1.381 RESID 131 (D): N 116.838 116.838 121.335 -4.497 RESID 131 (D): HA 4.541 4.541 4.564 -0.023 RESID 131 (D): CA 54.045 54.045 54.568 -0.523 RESID 131 (D): CB 39.947 39.947 41.194 -1.247 RESID 131 (D): H 8.350 8.350 9.055 -0.705 RESID 132 (G): N 108.737 108.737 109.671 -0.934 RESID 132 (G): CA 47.528 47.528 45.462 2.066 RESID 132 (G): H 7.634 7.634 8.439 -0.805 RESID 133 (D): N 120.912 120.912 120.148 0.764 RESID 133 (D): HA 4.486 4.486 4.647 -0.161 RESID 133 (D): CA 53.799 53.799 53.659 0.140 RESID 133 (D): CB 40.223 40.223 42.674 -2.451 RESID 133 (D): H 8.390 8.390 9.053 -0.663 RESID 134 (G): N 112.792 112.792 110.230 2.562 RESID 134 (G): CA 45.957 45.957 45.517 0.440 RESID 134 (G): H 10.276 10.276 8.991 1.285 RESID 135 (Q): N 115.190 115.190 117.950 -2.760 RESID 135 (Q): HA 4.960 4.960 4.728 0.232 RESID 135 (Q): CA 53.311 53.311 53.718 -0.407 RESID 135 (Q): CB 32.662 32.662 32.742 -0.080 RESID 135 (Q): H 7.993 7.993 8.096 -0.103 RESID 136 (V): N 125.623 125.623 117.262 8.361 RESID 136 (V): HA 5.230 5.230 4.788 0.442 RESID 136 (V): CA 61.782 61.782 61.197 0.585 RESID 136 (V): CB 33.899 33.899 32.377 1.522 RESID 136 (V): H 9.081 9.081 8.055 1.026 RESID 137 (N): N 129.390 129.390 125.031 4.359 RESID 137 (N): HA 5.331 5.331 5.147 0.184 RESID 137 (N): CA 51.131 51.131 50.996 0.135 RESID 137 (N): CB 38.423 38.423 40.082 -1.659 RESID 137 (N): H 9.602 9.602 8.363 1.239 RESID 138 (Y): N 118.471 118.471 121.143 -2.672 RESID 138 (Y): HA 3.400 3.400 3.680 -0.280 RESID 138 (Y): CA 62.542 62.542 63.661 -1.119 RESID 138 (Y): CB 37.957 37.957 38.511 -0.554 RESID 138 (Y): H 8.361 8.361 8.887 -0.526 RESID 139 (E): N 118.571 118.571 117.824 0.747 RESID 139 (E): HA 3.634 3.634 3.966 -0.332 RESID 139 (E): CA 60.285 60.285 59.874 0.410 RESID 139 (E): CB 28.798 28.798 28.751 0.047 RESID 139 (E): H 8.061 8.061 8.501 -0.440 RESID 140 (E): N 119.901 119.901 120.470 -0.569 RESID 140 (E): HA 3.882 3.882 4.068 -0.186 RESID 140 (E): CA 58.783 58.783 59.345 -0.562 RESID 140 (E): CB 29.693 29.693 29.663 0.030 RESID 140 (E): H 8.699 8.699 9.037 -0.338 RESID 141 (F): N 123.530 123.530 121.240 2.290 RESID 141 (F): HA 3.555 3.555 4.246 -0.691 RESID 141 (F): CA 61.934 61.934 61.750 0.184 RESID 141 (F): CB 40.046 40.046 39.242 0.804 RESID 141 (F): H 8.604 8.604 8.876 -0.272 RESID 142 (V): N 119.574 119.574 120.361 -0.787 RESID 142 (V): HA 3.039 3.039 3.466 -0.427 RESID 142 (V): CA 67.003 67.003 67.080 -0.077 RESID 142 (V): CB 31.519 31.519 31.666 -0.147 RESID 142 (V): H 8.728 8.728 8.331 0.397 RESID 143 (Q): N 118.463 118.463 119.389 -0.926 RESID 143 (Q): HA 3.836 3.836 3.992 -0.156 RESID 143 (Q): CA 58.888 58.888 58.654 0.234 RESID 143 (Q): CB 28.024 28.024 28.936 -0.912 RESID 143 (Q): H 7.528 7.528 8.229 -0.701 RESID 144 (M): N 117.042 117.042 117.734 -0.692 RESID 144 (M): HA 4.188 4.188 4.157 0.031 RESID 144 (M): CA 56.830 56.830 58.172 -1.342 RESID 144 (M): CB 31.919 31.919 32.637 -0.718 RESID 144 (M): H 7.299 7.299 8.166 -0.868 RESID 145 (M): N 115.614 115.614 116.552 -0.938 RESID 145 (M): HA 4.297 4.297 4.238 0.059 RESID 145 (M): CA 55.443 55.443 56.979 -1.536 RESID 145 (M): CB 33.556 33.556 33.292 0.264 RESID 145 (M): H 7.727 7.727 7.759 -0.032 RESID 146 (T): N 110.331 110.331 115.904 -5.573 RESID 146 (T): HA 4.283 4.283 4.440 -0.157 RESID 146 (T): CA 62.323 62.323 61.170 1.153 RESID 146 (T): CB 70.214 70.214 67.289 2.925 RESID 146 (T): H 7.591 7.591 7.948 -0.357 RESID 147 (A): N 126.381 126.381 128.024 -1.643 RESID 147 (A): HA 4.319 4.319 4.554 -0.235 RESID 147 (A): CA 52.896 52.896 51.167 1.729 RESID 147 (A): CB 19.066 19.066 20.104 -1.038 RESID 147 (A): H 7.564 7.564 7.873 -0.309 N HA C CA CB H RESID 84 (E): 1.752 -0.049 ----- 0.277 1.369 -1.106 RESID 85 (I): 1.934 -0.003 ----- 0.740 -0.054 0.194 RESID 86 (R): 1.753 0.192 ----- 0.404 -0.614 0.805 RESID 87 (E): 0.126 -0.098 ----- 0.762 0.306 -0.093 RESID 88 (A): -1.277 0.251 ----- 0.690 0.147 0.021 RESID 89 (F): 0.344 -0.239 ----- 0.610 0.145 1.085 RESID 90 (R): -2.804 -0.210 ----- 0.254 1.239 0.303 RESID 91 (V): 0.707 -0.412 ----- 0.320 -0.632 -0.168 RESID 92 (F): -1.140 -0.133 ----- 3.106 2.945 -0.836 RESID 93 (D): -3.358 -0.235 ----- -1.308 -1.973 0.033 RESID 94 (K): -0.750 -0.382 ----- 1.250 -0.392 -0.683 RESID 95 (D): -4.309 0.074 ----- -1.894 -1.841 0.097 RESID 96 (G): -0.863 ----- ----- 1.899 ----- -0.968 RESID 97 (N): 1.143 -0.185 ----- 0.764 -1.383 -0.574 RESID 98 (G): 3.550 ----- ----- -0.962 ----- 1.586 RESID 99 (Y): -0.948 0.047 ----- -0.711 0.834 -0.274 RESID 100 (I): 2.086 0.579 ----- 0.269 1.660 1.816 RESID 101 (S): 0.974 0.258 ----- -0.915 1.723 0.742 RESID 102 (A): -4.241 -0.112 ----- 0.521 -0.579 0.203 RESID 103 (A): -1.622 0.087 ----- 0.465 0.152 -0.159 RESID 104 (E): 1.743 -0.020 ----- 0.502 -0.175 -0.408 RESID 105 (L): 0.421 0.221 ----- 1.187 0.407 -0.083 RESID 106 (R): -0.634 -0.095 ----- -0.239 0.646 0.808 RESID 107 (H): -0.325 -0.010 ----- 0.988 0.755 0.372 RESID 108 (V): -0.331 0.122 ----- 0.380 0.558 0.540 RESID 109 (M): -1.149 0.191 ----- -0.368 -2.828 -0.150 RESID 110 (T): 2.629 0.086 ----- 0.709 0.314 0.024 RESID 111 (N): 3.076 0.044 ----- 0.843 -0.220 0.197 RESID 112 (L): 0.256 0.249 ----- -0.850 -0.212 0.356 RESID 113 (G): 1.116 ----- ----- 0.633 ----- 0.503 RESID 114 (E): -4.077 0.186 ----- -1.039 1.370 -0.806 RESID 115 (K): -0.111 0.167 ----- -0.747 -0.311 0.416 RESID 116 (L): -1.932 0.224 ----- 0.510 1.567 -0.428 RESID 117 (T): 2.031 0.229 ----- -0.377 0.792 -0.138 RESID 118 (D): -0.344 -0.060 ----- -0.753 -0.952 0.016 RESID 119 (E): 0.494 0.019 ----- 0.379 -0.167 -0.185 RESID 120 (E): -1.505 0.047 ----- -0.030 0.572 0.576 RESID 121 (V): 0.274 -0.200 ----- -0.334 0.018 -0.192 RESID 122 (D): -0.803 0.050 ----- 0.112 -0.456 -0.224 RESID 123 (E): -0.488 0.065 ----- 0.089 -0.005 -0.267 RESID 124 (M): 2.333 -0.031 ----- 0.689 0.644 -0.060 RESID 125 (I): 4.056 -0.069 ----- 0.780 -0.947 0.651 RESID 126 (R): -0.230 -0.067 ----- 0.690 0.059 0.214 RESID 127 (E): 0.167 -0.310 ----- 1.406 -0.117 -0.148 RESID 128 (A): -2.301 0.004 ----- 0.314 2.386 -0.133 RESID 129 (D): 0.042 -0.508 ----- 0.698 -1.813 0.638 RESID 130 (I): 2.380 -0.358 ----- 1.580 -0.825 -1.381 RESID 131 (D): -4.497 -0.023 ----- -0.523 -1.247 -0.705 RESID 132 (G): -0.934 ----- ----- 2.066 ----- -0.805 RESID 133 (D): 0.764 -0.161 ----- 0.140 -2.451 -0.663 RESID 134 (G): 2.562 ----- ----- 0.440 ----- 1.285 RESID 135 (Q): -2.760 0.232 ----- -0.407 -0.080 -0.103 RESID 136 (V): 8.361 0.442 ----- 0.585 1.522 1.026 RESID 137 (N): 4.359 0.184 ----- 0.135 -1.659 1.239 RESID 138 (Y): -2.672 -0.280 ----- -1.119 -0.554 -0.526 RESID 139 (E): 0.747 -0.332 ----- 0.410 0.047 -0.440 RESID 140 (E): -0.569 -0.186 ----- -0.562 0.030 -0.338 RESID 141 (F): 2.290 -0.691 ----- 0.184 0.804 -0.272 RESID 142 (V): -0.787 -0.427 ----- -0.077 -0.147 0.397 RESID 143 (Q): -0.926 -0.156 ----- 0.234 -0.912 -0.701 RESID 144 (M): -0.692 0.031 ----- -1.342 -0.718 -0.868 RESID 145 (M): -0.938 0.059 ----- -1.536 0.264 -0.032 RESID 146 (T): -5.573 -0.157 ----- 1.153 2.925 -0.357 RESID 147 (A): -1.643 -0.235 ----- 1.729 -1.038 -0.309 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 65 Average Difference: 0.065 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 70 Average Difference: -0.006 +/- 0.251 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: 0.931 ppm Count: 65 Average Difference: -0.243 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 60 Average Difference: -0.014 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 65 Average Difference: -0.006 +/- 0.642 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 122.125 -2.431 RESID 83 (E): HA 4.059 4.059 4.044 0.015 RESID 83 (E): CA 59.784 59.784 59.780 0.004 RESID 83 (E): CB 29.191 29.191 29.006 0.185 RESID 83 (E): H 8.307 8.307 8.739 -0.432 RESID 84 (E): N 120.715 120.715 118.459 2.256 RESID 84 (E): HA 4.064 4.064 4.155 -0.091 RESID 84 (E): CA 59.505 59.505 59.336 0.169 RESID 84 (E): CB 30.028 30.028 28.962 1.066 RESID 84 (E): H 7.675 7.675 8.829 -1.154 RESID 85 (I): N 121.349 121.349 119.272 2.077 RESID 85 (I): HA 3.866 3.866 4.047 -0.181 RESID 85 (I): CA 65.483 65.483 64.259 1.224 RESID 85 (I): CB 37.465 37.465 36.675 0.790 RESID 85 (I): H 7.940 7.940 7.941 -0.001 RESID 86 (R): N 122.126 122.126 121.053 1.073 RESID 86 (R): HA 4.223 4.223 4.234 -0.011 RESID 86 (R): CA 60.172 60.172 59.551 0.621 RESID 86 (R): CB 29.624 29.624 30.209 -0.584 RESID 86 (R): H 8.535 8.535 8.671 -0.136 RESID 87 (E): N 118.362 118.362 118.959 -0.597 RESID 87 (E): HA 4.067 4.067 4.048 0.019 RESID 87 (E): CA 59.261 59.261 58.984 0.277 RESID 87 (E): CB 29.515 29.515 29.157 0.358 RESID 87 (E): H 8.232 8.232 8.589 -0.357 RESID 88 (A): N 121.569 121.569 122.602 -1.033 RESID 88 (A): HA 4.205 4.205 3.533 0.672 RESID 88 (A): CA 55.505 55.505 54.958 0.547 RESID 88 (A): CB 17.919 17.919 18.158 -0.239 RESID 88 (A): H 8.011 8.011 8.463 -0.452 RESID 89 (F): N 119.066 119.066 119.652 -0.586 RESID 89 (F): HA 3.295 3.295 3.704 -0.409 RESID 89 (F): CA 62.428 62.428 61.275 1.153 RESID 89 (F): CB 39.058 39.058 38.933 0.125 RESID 89 (F): H 8.682 8.682 7.723 0.959 RESID 90 (R): N 115.506 115.506 118.412 -2.906 RESID 90 (R): HA 3.894 3.894 3.939 -0.045 RESID 90 (R): CA 58.779 58.779 58.312 0.467 RESID 90 (R): CB 30.526 30.526 29.540 0.986 RESID 90 (R): H 7.803 7.803 7.769 0.034 RESID 91 (V): N 118.528 118.528 118.401 0.127 RESID 91 (V): HA 3.498 3.498 3.814 -0.316 RESID 91 (V): CA 65.886 65.886 65.662 0.224 RESID 91 (V): CB 31.135 31.135 31.672 -0.537 RESID 91 (V): H 7.457 7.457 7.625 -0.168 RESID 92 (F): N 114.999 114.999 117.886 -2.887 RESID 92 (F): HA 4.182 4.182 4.336 -0.154 RESID 92 (F): CA 60.728 60.728 58.250 2.478 RESID 92 (F): CB 41.596 41.596 38.534 3.062 RESID 92 (F): H 7.119 7.119 8.045 -0.926 RESID 93 (D): N 116.105 116.105 119.808 -3.703 RESID 93 (D): HA 4.609 4.609 4.850 -0.241 RESID 93 (D): CA 52.575 52.575 53.438 -0.863 RESID 93 (D): CB 38.699 38.699 39.794 -1.095 RESID 93 (D): H 7.966 7.966 7.740 0.226 RESID 94 (K): N 126.306 126.306 127.066 -0.760 RESID 94 (K): HA 3.956 3.956 4.298 -0.342 RESID 94 (K): CA 59.124 59.124 57.781 1.343 RESID 94 (K): CB 32.783 32.783 32.907 -0.124 RESID 94 (K): H 7.912 7.912 8.209 -0.297 RESID 95 (D): N 114.408 114.408 118.554 -4.146 RESID 95 (D): HA 4.574 4.574 4.498 0.076 RESID 95 (D): CA 53.094 53.094 54.732 -1.638 RESID 95 (D): CB 39.625 39.625 41.373 -1.748 RESID 95 (D): H 8.210 8.210 8.157 0.053 RESID 96 (G): N 109.216 109.216 110.197 -0.981 RESID 96 (G): CA 47.204 47.204 45.275 1.929 RESID 96 (G): H 7.789 7.789 8.594 -0.805 RESID 97 (N): N 119.756 119.756 118.464 1.292 RESID 97 (N): HA 4.670 4.670 4.837 -0.167 RESID 97 (N): CA 52.817 52.817 52.143 0.674 RESID 97 (N): CB 38.260 38.260 39.636 -1.376 RESID 97 (N): H 8.376 8.376 8.623 -0.247 RESID 98 (G): N 112.788 112.788 109.008 3.780 RESID 98 (G): CA 45.075 45.075 45.866 -0.791 RESID 98 (G): H 10.652 10.652 8.761 1.891 RESID 99 (Y): N 116.107 116.107 117.087 -0.980 RESID 99 (Y): HA 5.061 5.061 4.994 0.067 RESID 99 (Y): CA 56.262 56.262 56.844 -0.582 RESID 99 (Y): CB 43.007 43.007 42.151 0.856 RESID 99 (Y): H 7.674 7.674 8.167 -0.493 RESID 100 (I): N 127.280 127.280 125.148 2.132 RESID 100 (I): HA 4.720 4.720 4.062 0.658 RESID 100 (I): CA 61.231 61.231 61.455 -0.224 RESID 100 (I): CB 39.342 39.342 37.834 1.508 RESID 100 (I): H 10.172 10.172 8.654 1.518 RESID 101 (S): N 123.721 123.721 122.930 0.791 RESID 101 (S): HA 4.959 4.959 4.639 0.320 RESID 101 (S): CA 55.629 55.629 56.972 -1.343 RESID 101 (S): CB 66.984 66.984 65.103 1.881 RESID 101 (S): H 8.978 8.978 8.756 0.222 RESID 102 (A): N 123.086 123.086 127.602 -4.516 RESID 102 (A): HA 3.920 3.920 3.984 -0.064 RESID 102 (A): CA 55.987 55.987 55.978 0.009 RESID 102 (A): CB 18.036 18.036 18.624 -0.588 RESID 102 (A): H 9.212 9.212 9.055 0.157 RESID 103 (A): N 118.515 118.515 120.672 -2.157 RESID 103 (A): HA 4.066 4.066 3.916 0.150 RESID 103 (A): CA 55.277 55.277 55.039 0.238 RESID 103 (A): CB 18.403 18.403 18.324 0.079 RESID 103 (A): H 8.234 8.234 8.547 -0.313 RESID 104 (E): N 120.368 120.368 118.464 1.904 RESID 104 (E): HA 4.052 4.052 3.992 0.060 RESID 104 (E): CA 59.617 59.617 58.902 0.715 RESID 104 (E): CB 29.263 29.263 29.210 0.053 RESID 104 (E): H 7.863 7.863 7.824 0.039 RESID 105 (L): N 121.416 121.416 121.099 0.317 RESID 105 (L): HA 4.187 4.187 3.961 0.226 RESID 105 (L): CA 58.561 58.561 57.557 1.004 RESID 105 (L): CB 42.122 42.122 41.734 0.388 RESID 105 (L): H 8.502 8.502 8.576 -0.074 RESID 106 (R): N 118.344 118.344 118.422 -0.078 RESID 106 (R): HA 3.710 3.710 3.827 -0.117 RESID 106 (R): CA 60.063 60.063 60.564 -0.501 RESID 106 (R): CB 30.399 30.399 29.823 0.576 RESID 106 (R): H 8.691 8.691 8.202 0.489 RESID 107 (H): N 119.487 119.487 118.450 1.037 RESID 107 (H): HA 4.307 4.307 4.387 -0.080 RESID 107 (H): CA 60.105 60.105 59.037 1.068 RESID 107 (H): CB 30.761 30.761 30.069 0.692 RESID 107 (H): H 7.960 7.960 7.620 0.340 RESID 108 (V): N 119.546 119.546 120.358 -0.812 RESID 108 (V): HA 3.513 3.513 3.339 0.174 RESID 108 (V): CA 66.746 66.746 66.552 0.194 RESID 108 (V): CB 31.783 31.783 30.934 0.849 RESID 108 (V): H 7.896 7.896 7.567 0.329 RESID 109 (M): N 115.613 115.613 117.628 -2.015 RESID 109 (M): HA 4.359 4.359 4.085 0.274 RESID 109 (M): CA 57.020 57.020 57.967 -0.947 RESID 109 (M): CB 29.108 29.108 31.645 -2.537 RESID 109 (M): H 8.348 8.348 8.532 -0.184 RESID 110 (T): N 116.414 116.414 115.530 0.884 RESID 110 (T): HA 4.115 4.115 3.883 0.232 RESID 110 (T): CA 66.511 66.511 67.064 -0.553 RESID 110 (T): CB 68.667 68.667 68.451 0.216 RESID 110 (T): H 8.318 8.318 7.778 0.540 RESID 111 (N): N 123.002 123.002 118.817 4.185 RESID 111 (N): HA 4.476 4.476 4.521 -0.045 RESID 111 (N): CA 55.892 55.892 55.108 0.784 RESID 111 (N): CB 38.279 38.279 38.549 -0.270 RESID 111 (N): H 7.792 7.792 7.876 -0.084 RESID 112 (L): N 119.010 119.010 120.091 -1.081 RESID 112 (L): HA 4.331 4.331 4.186 0.145 RESID 112 (L): CA 55.619 55.619 56.285 -0.666 RESID 112 (L): CB 42.190 42.190 42.577 -0.387 RESID 112 (L): H 7.788 7.788 7.728 0.060 RESID 113 (G): N 106.844 106.844 105.875 0.969 RESID 113 (G): CA 45.330 45.330 44.925 0.405 RESID 113 (G): H 7.816 7.816 7.352 0.464 RESID 114 (E): N 120.325 120.325 124.034 -3.709 RESID 114 (E): HA 4.454 4.454 4.332 0.122 RESID 114 (E): CA 55.014 55.014 55.718 -0.704 RESID 114 (E): CB 30.494 30.494 29.296 1.198 RESID 114 (E): H 7.888 7.888 8.457 -0.569 RESID 115 (K): N 125.103 125.103 126.237 -1.134 RESID 115 (K): HA 4.401 4.401 4.266 0.135 RESID 115 (K): CA 55.500 55.500 56.271 -0.771 RESID 115 (K): CB 31.970 31.970 31.837 0.133 RESID 115 (K): H 8.576 8.576 8.338 0.238 RESID 116 (L): N 124.861 124.861 125.593 -0.732 RESID 116 (L): HA 4.759 4.759 4.637 0.122 RESID 116 (L): CA 54.130 54.130 52.817 1.313 RESID 116 (L): CB 44.629 44.629 42.972 1.657 RESID 116 (L): H 8.002 8.002 8.194 -0.192 RESID 117 (T): N 114.594 114.594 111.497 3.097 RESID 117 (T): HA 4.601 4.601 4.340 0.261 RESID 117 (T): CA 60.777 60.777 60.987 -0.210 RESID 117 (T): CB 71.180 71.180 70.541 0.639 RESID 117 (T): H 9.238 9.238 9.134 0.104 RESID 118 (D): N 121.017 121.017 120.956 0.061 RESID 118 (D): HA 4.216 4.216 4.344 -0.128 RESID 118 (D): CA 58.138 58.138 57.991 0.147 RESID 118 (D): CB 39.658 39.658 40.946 -1.288 RESID 118 (D): H 8.854 8.854 8.770 0.084 RESID 119 (E): N 119.262 119.262 118.494 0.768 RESID 119 (E): HA 4.113 4.113 4.058 0.055 RESID 119 (E): CA 59.919 59.919 59.397 0.522 RESID 119 (E): CB 29.132 29.132 29.463 -0.331 RESID 119 (E): H 8.629 8.629 8.797 -0.168 RESID 120 (E): N 118.567 118.567 119.701 -1.134 RESID 120 (E): HA 4.074 4.074 4.037 0.037 RESID 120 (E): CA 59.391 59.391 59.360 0.031 RESID 120 (E): CB 30.211 30.211 29.707 0.504 RESID 120 (E): H 8.097 8.097 7.547 0.550 RESID 121 (V): N 120.686 120.686 118.994 1.692 RESID 121 (V): HA 3.465 3.465 3.711 -0.246 RESID 121 (V): CA 66.809 66.809 66.052 0.757 RESID 121 (V): CB 31.587 31.587 30.932 0.655 RESID 121 (V): H 7.969 7.969 7.465 0.504 RESID 122 (D): N 119.330 119.330 121.096 -1.766 RESID 122 (D): HA 4.348 4.348 4.279 0.069 RESID 122 (D): CA 57.868 57.868 57.996 -0.128 RESID 122 (D): CB 40.541 40.541 40.917 -0.376 RESID 122 (D): H 7.972 7.972 8.280 -0.308 RESID 123 (E): N 119.682 119.682 119.908 -0.226 RESID 123 (E): HA 3.975 3.975 3.955 0.020 RESID 123 (E): CA 59.521 59.521 59.369 0.152 RESID 123 (E): CB 29.566 29.566 29.588 -0.022 RESID 123 (E): H 8.016 8.016 8.291 -0.275 RESID 124 (M): N 119.466 119.466 118.286 1.180 RESID 124 (M): HA 4.123 4.123 4.028 0.095 RESID 124 (M): CA 60.111 60.111 59.770 0.341 RESID 124 (M): CB 33.358 33.358 32.757 0.601 RESID 124 (M): H 7.825 7.825 7.849 -0.024 RESID 125 (I): N 119.195 119.195 118.744 0.451 RESID 125 (I): HA 3.821 3.821 3.776 0.045 RESID 125 (I): CA 63.732 63.732 64.632 -0.900 RESID 125 (I): CB 36.277 36.277 36.946 -0.669 RESID 125 (I): H 7.952 7.952 7.860 0.092 RESID 126 (R): N 118.673 118.673 119.336 -0.663 RESID 126 (R): HA 4.063 4.063 3.995 0.068 RESID 126 (R): CA 59.825 59.825 59.899 -0.074 RESID 126 (R): CB 30.427 30.427 30.271 0.156 RESID 126 (R): H 8.492 8.492 8.282 0.210 RESID 127 (E): N 116.432 116.432 117.151 -0.719 RESID 127 (E): HA 4.036 4.036 4.231 -0.195 RESID 127 (E): CA 58.676 58.676 58.078 0.598 RESID 127 (E): CB 29.842 29.842 30.143 -0.301 RESID 127 (E): H 7.944 7.944 7.937 0.007 RESID 128 (A): N 118.021 118.021 119.957 -1.936 RESID 128 (A): HA 4.466 4.466 4.330 0.137 RESID 128 (A): CA 51.798 51.798 52.772 -0.974 RESID 128 (A): CB 22.115 22.115 19.871 2.244 RESID 128 (A): H 7.195 7.195 7.552 -0.357 RESID 129 (D): N 117.984 117.984 118.790 -0.806 RESID 129 (D): HA 4.494 4.494 4.884 -0.390 RESID 129 (D): CA 54.472 54.472 54.103 0.369 RESID 129 (D): CB 40.753 40.753 40.919 -0.166 RESID 129 (D): H 8.024 8.024 8.127 -0.103 RESID 130 (I): N 127.861 127.861 125.690 2.171 RESID 130 (I): HA 3.918 3.918 4.118 -0.200 RESID 130 (I): CA 63.240 63.240 61.985 1.255 RESID 130 (I): CB 38.809 38.809 38.788 0.021 RESID 130 (I): H 8.302 8.302 9.267 -0.965 RESID 131 (D): N 116.838 116.838 120.815 -3.977 RESID 131 (D): HA 4.541 4.541 4.479 0.062 RESID 131 (D): CA 54.045 54.045 55.035 -0.990 RESID 131 (D): CB 39.947 39.947 41.646 -1.699 RESID 131 (D): H 8.350 8.350 8.887 -0.537 RESID 132 (G): N 108.737 108.737 109.880 -1.143 RESID 132 (G): CA 47.528 47.528 45.360 2.168 RESID 132 (G): H 7.634 7.634 8.541 -0.907 RESID 133 (D): N 120.912 120.912 120.415 0.497 RESID 133 (D): HA 4.486 4.486 4.655 -0.169 RESID 133 (D): CA 53.799 53.799 53.701 0.098 RESID 133 (D): CB 40.223 40.223 42.739 -2.516 RESID 133 (D): H 8.390 8.390 8.959 -0.569 RESID 134 (G): N 112.792 112.792 110.587 2.205 RESID 134 (G): CA 45.957 45.957 45.306 0.651 RESID 134 (G): H 10.276 10.276 9.214 1.062 RESID 135 (Q): N 115.190 115.190 117.528 -2.338 RESID 135 (Q): HA 4.960 4.960 4.851 0.109 RESID 135 (Q): CA 53.311 53.311 53.922 -0.612 RESID 135 (Q): CB 32.662 32.662 33.752 -1.090 RESID 135 (Q): H 7.993 7.993 7.914 0.079 RESID 136 (V): N 125.623 125.623 117.818 7.805 RESID 136 (V): HA 5.230 5.230 4.928 0.302 RESID 136 (V): CA 61.782 61.782 60.521 1.261 RESID 136 (V): CB 33.899 33.899 33.433 0.466 RESID 136 (V): H 9.081 9.081 8.206 0.875 RESID 137 (N): N 129.390 129.390 124.551 4.839 RESID 137 (N): HA 5.331 5.331 5.186 0.145 RESID 137 (N): CA 51.131 51.131 50.757 0.374 RESID 137 (N): CB 38.423 38.423 40.169 -1.746 RESID 137 (N): H 9.602 9.602 8.265 1.337 RESID 138 (Y): N 118.471 118.471 120.975 -2.504 RESID 138 (Y): HA 3.400 3.400 3.382 0.018 RESID 138 (Y): CA 62.542 62.542 63.286 -0.744 RESID 138 (Y): CB 37.957 37.957 38.411 -0.454 RESID 138 (Y): H 8.361 8.361 8.576 -0.215 RESID 139 (E): N 118.571 118.571 118.479 0.092 RESID 139 (E): HA 3.634 3.634 3.769 -0.135 RESID 139 (E): CA 60.285 60.285 60.178 0.107 RESID 139 (E): CB 28.798 28.798 28.918 -0.120 RESID 139 (E): H 8.061 8.061 8.409 -0.348 RESID 140 (E): N 119.901 119.901 119.806 0.095 RESID 140 (E): HA 3.882 3.882 4.087 -0.205 RESID 140 (E): CA 58.783 58.783 58.684 0.099 RESID 140 (E): CB 29.693 29.693 29.681 0.012 RESID 140 (E): H 8.699 8.699 9.054 -0.355 RESID 141 (F): N 123.530 123.530 121.691 1.839 RESID 141 (F): HA 3.555 3.555 4.160 -0.605 RESID 141 (F): CA 61.934 61.934 61.798 0.135 RESID 141 (F): CB 40.046 40.046 39.099 0.947 RESID 141 (F): H 8.604 8.604 8.384 0.220 RESID 142 (V): N 119.574 119.574 118.091 1.483 RESID 142 (V): HA 3.039 3.039 3.475 -0.436 RESID 142 (V): CA 67.003 67.003 66.550 0.453 RESID 142 (V): CB 31.519 31.519 31.275 0.244 RESID 142 (V): H 8.728 8.728 7.861 0.867 RESID 143 (Q): N 118.463 118.463 117.551 0.912 RESID 143 (Q): HA 3.836 3.836 4.003 -0.167 RESID 143 (Q): CA 58.888 58.888 58.197 0.691 RESID 143 (Q): CB 28.024 28.024 28.591 -0.567 RESID 143 (Q): H 7.528 7.528 7.435 0.093 RESID 144 (M): N 117.042 117.042 118.499 -1.457 RESID 144 (M): HA 4.188 4.188 4.172 0.016 RESID 144 (M): CA 56.830 56.830 57.347 -0.517 RESID 144 (M): CB 31.919 31.919 32.462 -0.543 RESID 144 (M): H 7.299 7.299 7.460 -0.161 RESID 145 (M): N 115.614 115.614 116.029 -0.415 RESID 145 (M): HA 4.297 4.297 4.243 0.054 RESID 145 (M): CA 55.443 55.443 57.328 -1.885 RESID 145 (M): CB 33.556 33.556 32.963 0.593 RESID 145 (M): H 7.727 7.727 7.572 0.155 RESID 146 (T): N 110.331 110.331 116.257 -5.926 RESID 146 (T): HA 4.283 4.283 4.367 -0.084 RESID 146 (T): CA 62.323 62.323 61.546 0.777 RESID 146 (T): CB 70.214 70.214 66.863 3.351 RESID 146 (T): H 7.591 7.591 7.787 -0.196 RESID 147 (A): N 126.381 126.381 128.982 -2.601 RESID 147 (A): HA 4.319 4.319 4.353 -0.034 RESID 147 (A): CA 52.896 52.896 51.465 1.431 RESID 147 (A): CB 19.066 19.066 18.197 0.869 RESID 147 (A): H 7.564 7.564 8.057 -0.493 N HA C CA CB H RESID 84 (E): 2.256 -0.091 ----- 0.169 1.066 -1.154 RESID 85 (I): 2.077 -0.181 ----- 1.224 0.790 -0.001 RESID 86 (R): 1.073 -0.011 ----- 0.621 -0.584 -0.136 RESID 87 (E): -0.597 0.019 ----- 0.277 0.358 -0.357 RESID 88 (A): -1.033 0.672 ----- 0.547 -0.239 -0.452 RESID 89 (F): -0.586 -0.409 ----- 1.153 0.125 0.959 RESID 90 (R): -2.906 -0.045 ----- 0.467 0.986 0.034 RESID 91 (V): 0.127 -0.316 ----- 0.224 -0.537 -0.168 RESID 92 (F): -2.887 -0.154 ----- 2.478 3.062 -0.926 RESID 93 (D): -3.703 -0.241 ----- -0.863 -1.095 0.226 RESID 94 (K): -0.760 -0.342 ----- 1.343 -0.124 -0.297 RESID 95 (D): -4.146 0.076 ----- -1.638 -1.748 0.053 RESID 96 (G): -0.981 ----- ----- 1.929 ----- -0.805 RESID 97 (N): 1.292 -0.167 ----- 0.674 -1.376 -0.247 RESID 98 (G): 3.780 ----- ----- -0.791 ----- 1.891 RESID 99 (Y): -0.980 0.067 ----- -0.582 0.856 -0.493 RESID 100 (I): 2.132 0.658 ----- -0.224 1.508 1.518 RESID 101 (S): 0.791 0.320 ----- -1.343 1.881 0.222 RESID 102 (A): -4.516 -0.064 ----- 0.009 -0.588 0.157 RESID 103 (A): -2.157 0.150 ----- 0.238 0.079 -0.313 RESID 104 (E): 1.904 0.060 ----- 0.715 0.053 0.039 RESID 105 (L): 0.317 0.226 ----- 1.004 0.388 -0.074 RESID 106 (R): -0.078 -0.117 ----- -0.501 0.576 0.489 RESID 107 (H): 1.037 -0.080 ----- 1.068 0.692 0.340 RESID 108 (V): -0.812 0.174 ----- 0.194 0.849 0.329 RESID 109 (M): -2.015 0.274 ----- -0.947 -2.537 -0.184 RESID 110 (T): 0.884 0.232 ----- -0.553 0.216 0.540 RESID 111 (N): 4.185 -0.045 ----- 0.784 -0.270 -0.084 RESID 112 (L): -1.081 0.145 ----- -0.666 -0.387 0.060 RESID 113 (G): 0.969 ----- ----- 0.405 ----- 0.464 RESID 114 (E): -3.709 0.122 ----- -0.704 1.198 -0.569 RESID 115 (K): -1.134 0.135 ----- -0.771 0.133 0.238 RESID 116 (L): -0.732 0.122 ----- 1.313 1.657 -0.192 RESID 117 (T): 3.097 0.261 ----- -0.210 0.639 0.104 RESID 118 (D): 0.061 -0.128 ----- 0.147 -1.288 0.084 RESID 119 (E): 0.768 0.055 ----- 0.522 -0.331 -0.168 RESID 120 (E): -1.134 0.037 ----- 0.031 0.504 0.550 RESID 121 (V): 1.692 -0.246 ----- 0.757 0.655 0.504 RESID 122 (D): -1.766 0.069 ----- -0.128 -0.376 -0.308 RESID 123 (E): -0.226 0.020 ----- 0.152 -0.022 -0.275 RESID 124 (M): 1.180 0.095 ----- 0.341 0.601 -0.024 RESID 125 (I): 0.451 0.045 ----- -0.900 -0.669 0.092 RESID 126 (R): -0.663 0.068 ----- -0.074 0.156 0.210 RESID 127 (E): -0.719 -0.195 ----- 0.598 -0.301 0.007 RESID 128 (A): -1.936 0.137 ----- -0.974 2.244 -0.357 RESID 129 (D): -0.806 -0.390 ----- 0.369 -0.166 -0.103 RESID 130 (I): 2.171 -0.200 ----- 1.255 0.021 -0.965 RESID 131 (D): -3.977 0.062 ----- -0.990 -1.699 -0.537 RESID 132 (G): -1.143 ----- ----- 2.168 ----- -0.907 RESID 133 (D): 0.497 -0.169 ----- 0.098 -2.516 -0.569 RESID 134 (G): 2.205 ----- ----- 0.651 ----- 1.062 RESID 135 (Q): -2.338 0.109 ----- -0.612 -1.090 0.079 RESID 136 (V): 7.805 0.302 ----- 1.261 0.466 0.875 RESID 137 (N): 4.839 0.145 ----- 0.374 -1.746 1.337 RESID 138 (Y): -2.504 0.018 ----- -0.744 -0.454 -0.215 RESID 139 (E): 0.092 -0.135 ----- 0.107 -0.120 -0.348 RESID 140 (E): 0.095 -0.205 ----- 0.099 0.012 -0.355 RESID 141 (F): 1.839 -0.605 ----- 0.135 0.947 0.220 RESID 142 (V): 1.483 -0.436 ----- 0.453 0.244 0.867 RESID 143 (Q): 0.912 -0.167 ----- 0.691 -0.567 0.093 RESID 144 (M): -1.457 0.016 ----- -0.517 -0.543 -0.161 RESID 145 (M): -0.415 0.054 ----- -1.885 0.593 0.155 RESID 146 (T): -5.926 -0.084 ----- 0.777 3.351 -0.196 RESID 147 (A): -2.601 -0.034 ----- 1.431 0.869 -0.493 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 65 Average Difference: 0.198 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 70 Average Difference: -0.036 +/- 0.251 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: 0.889 ppm Count: 65 Average Difference: -0.195 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 60 Average Difference: -0.110 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 65 Average Difference: -0.014 +/- 0.569 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 122.371 -2.677 RESID 83 (E): HA 4.059 4.059 4.024 0.035 RESID 83 (E): CA 59.784 59.784 59.089 0.695 RESID 83 (E): CB 29.191 29.191 28.795 0.396 RESID 83 (E): H 8.307 8.307 8.747 -0.440 RESID 84 (E): N 120.715 120.715 119.007 1.708 RESID 84 (E): HA 4.064 4.064 4.128 -0.064 RESID 84 (E): CA 59.505 59.505 59.177 0.328 RESID 84 (E): CB 30.028 30.028 28.953 1.075 RESID 84 (E): H 7.675 7.675 8.853 -1.178 RESID 85 (I): N 121.349 121.349 119.137 2.212 RESID 85 (I): HA 3.866 3.866 3.869 -0.003 RESID 85 (I): CA 65.483 65.483 64.653 0.830 RESID 85 (I): CB 37.465 37.465 37.428 0.037 RESID 85 (I): H 7.940 7.940 7.780 0.160 RESID 86 (R): N 122.126 122.126 120.443 1.683 RESID 86 (R): HA 4.223 4.223 4.288 -0.065 RESID 86 (R): CA 60.172 60.172 59.682 0.490 RESID 86 (R): CB 29.624 29.624 30.071 -0.447 RESID 86 (R): H 8.535 8.535 8.056 0.479 RESID 87 (E): N 118.362 118.362 118.748 -0.386 RESID 87 (E): HA 4.067 4.067 4.132 -0.065 RESID 87 (E): CA 59.261 59.261 58.960 0.301 RESID 87 (E): CB 29.515 29.515 29.392 0.123 RESID 87 (E): H 8.232 8.232 8.065 0.167 RESID 88 (A): N 121.569 121.569 122.849 -1.280 RESID 88 (A): HA 4.205 4.205 3.789 0.416 RESID 88 (A): CA 55.505 55.505 54.839 0.666 RESID 88 (A): CB 17.919 17.919 17.853 0.066 RESID 88 (A): H 8.011 8.011 8.458 -0.447 RESID 89 (F): N 119.066 119.066 118.852 0.214 RESID 89 (F): HA 3.295 3.295 3.545 -0.250 RESID 89 (F): CA 62.428 62.428 60.971 1.456 RESID 89 (F): CB 39.058 39.058 38.958 0.100 RESID 89 (F): H 8.682 8.682 7.892 0.790 RESID 90 (R): N 115.506 115.506 118.528 -3.022 RESID 90 (R): HA 3.894 3.894 3.900 -0.006 RESID 90 (R): CA 58.779 58.779 58.246 0.533 RESID 90 (R): CB 30.526 30.526 29.333 1.193 RESID 90 (R): H 7.803 7.803 7.386 0.417 RESID 91 (V): N 118.528 118.528 118.554 -0.026 RESID 91 (V): HA 3.498 3.498 3.814 -0.316 RESID 91 (V): CA 65.886 65.886 65.879 0.007 RESID 91 (V): CB 31.135 31.135 31.661 -0.526 RESID 91 (V): H 7.457 7.457 7.804 -0.347 RESID 92 (F): N 114.999 114.999 115.848 -0.849 RESID 92 (F): HA 4.182 4.182 4.350 -0.168 RESID 92 (F): CA 60.728 60.728 57.358 3.370 RESID 92 (F): CB 41.596 41.596 38.716 2.880 RESID 92 (F): H 7.119 7.119 7.889 -0.770 RESID 93 (D): N 116.105 116.105 119.708 -3.603 RESID 93 (D): HA 4.609 4.609 4.907 -0.298 RESID 93 (D): CA 52.575 52.575 52.867 -0.292 RESID 93 (D): CB 38.699 38.699 39.095 -0.396 RESID 93 (D): H 7.966 7.966 7.796 0.170 RESID 94 (K): N 126.306 126.306 123.522 2.784 RESID 94 (K): HA 3.956 3.956 4.122 -0.166 RESID 94 (K): CA 59.124 59.124 58.348 0.776 RESID 94 (K): CB 32.783 32.783 32.574 0.209 RESID 94 (K): H 7.912 7.912 8.035 -0.123 RESID 95 (D): N 114.408 114.408 118.544 -4.136 RESID 95 (D): HA 4.574 4.574 4.448 0.126 RESID 95 (D): CA 53.094 53.094 54.596 -1.502 RESID 95 (D): CB 39.625 39.625 40.958 -1.333 RESID 95 (D): H 8.210 8.210 8.112 0.098 RESID 96 (G): N 109.216 109.216 110.054 -0.838 RESID 96 (G): CA 47.204 47.204 45.339 1.865 RESID 96 (G): H 7.789 7.789 8.312 -0.523 RESID 97 (N): N 119.756 119.756 119.312 0.444 RESID 97 (N): HA 4.670 4.670 4.787 -0.117 RESID 97 (N): CA 52.817 52.817 52.512 0.305 RESID 97 (N): CB 38.260 38.260 40.167 -1.907 RESID 97 (N): H 8.376 8.376 9.151 -0.775 RESID 98 (G): N 112.788 112.788 109.202 3.586 RESID 98 (G): CA 45.075 45.075 45.642 -0.567 RESID 98 (G): H 10.652 10.652 9.031 1.621 RESID 99 (Y): N 116.107 116.107 117.047 -0.940 RESID 99 (Y): HA 5.061 5.061 4.847 0.214 RESID 99 (Y): CA 56.262 56.262 56.705 -0.443 RESID 99 (Y): CB 43.007 43.007 41.544 1.463 RESID 99 (Y): H 7.674 7.674 7.716 -0.042 RESID 100 (I): N 127.280 127.280 125.990 1.290 RESID 100 (I): HA 4.720 4.720 4.179 0.541 RESID 100 (I): CA 61.231 61.231 61.610 -0.379 RESID 100 (I): CB 39.342 39.342 38.012 1.330 RESID 100 (I): H 10.172 10.172 9.097 1.075 RESID 101 (S): N 123.721 123.721 124.073 -0.352 RESID 101 (S): HA 4.959 4.959 4.841 0.118 RESID 101 (S): CA 55.629 55.629 56.603 -0.974 RESID 101 (S): CB 66.984 66.984 65.595 1.389 RESID 101 (S): H 8.978 8.978 8.067 0.911 RESID 102 (A): N 123.086 123.086 123.144 -0.058 RESID 102 (A): HA 3.920 3.920 4.045 -0.125 RESID 102 (A): CA 55.987 55.987 55.424 0.563 RESID 102 (A): CB 18.036 18.036 18.407 -0.371 RESID 102 (A): H 9.212 9.212 8.943 0.269 RESID 103 (A): N 118.515 118.515 121.172 -2.657 RESID 103 (A): HA 4.066 4.066 4.112 -0.046 RESID 103 (A): CA 55.277 55.277 54.935 0.342 RESID 103 (A): CB 18.403 18.403 18.194 0.209 RESID 103 (A): H 8.234 8.234 8.409 -0.175 RESID 104 (E): N 120.368 120.368 118.838 1.530 RESID 104 (E): HA 4.052 4.052 3.982 0.070 RESID 104 (E): CA 59.617 59.617 59.119 0.498 RESID 104 (E): CB 29.263 29.263 29.600 -0.337 RESID 104 (E): H 7.863 7.863 7.618 0.245 RESID 105 (L): N 121.416 121.416 120.205 1.211 RESID 105 (L): HA 4.187 4.187 3.984 0.203 RESID 105 (L): CA 58.561 58.561 57.320 1.241 RESID 105 (L): CB 42.122 42.122 42.024 0.098 RESID 105 (L): H 8.502 8.502 8.091 0.411 RESID 106 (R): N 118.344 118.344 119.172 -0.828 RESID 106 (R): HA 3.710 3.710 3.832 -0.122 RESID 106 (R): CA 60.063 60.063 60.252 -0.189 RESID 106 (R): CB 30.399 30.399 29.907 0.492 RESID 106 (R): H 8.691 8.691 8.265 0.426 RESID 107 (H): N 119.487 119.487 118.495 0.992 RESID 107 (H): HA 4.307 4.307 4.385 -0.078 RESID 107 (H): CA 60.105 60.105 58.943 1.162 RESID 107 (H): CB 30.761 30.761 30.149 0.612 RESID 107 (H): H 7.960 7.960 7.846 0.114 RESID 108 (V): N 119.546 119.546 120.402 -0.856 RESID 108 (V): HA 3.513 3.513 3.607 -0.094 RESID 108 (V): CA 66.746 66.746 65.613 1.133 RESID 108 (V): CB 31.783 31.783 31.602 0.181 RESID 108 (V): H 7.896 7.896 7.611 0.285 RESID 109 (M): N 115.613 115.613 118.266 -2.653 RESID 109 (M): HA 4.359 4.359 4.213 0.146 RESID 109 (M): CA 57.020 57.020 56.589 0.431 RESID 109 (M): CB 29.108 29.108 30.881 -1.773 RESID 109 (M): H 8.348 8.348 8.437 -0.089 RESID 110 (T): N 116.414 116.414 113.050 3.364 RESID 110 (T): HA 4.115 4.115 3.901 0.214 RESID 110 (T): CA 66.511 66.511 66.256 0.255 RESID 110 (T): CB 68.667 68.667 68.116 0.551 RESID 110 (T): H 8.318 8.318 8.092 0.226 RESID 111 (N): N 123.002 123.002 118.856 4.146 RESID 111 (N): HA 4.476 4.476 4.452 0.024 RESID 111 (N): CA 55.892 55.892 55.023 0.869 RESID 111 (N): CB 38.279 38.279 38.580 -0.301 RESID 111 (N): H 7.792 7.792 7.442 0.350 RESID 112 (L): N 119.010 119.010 119.599 -0.589 RESID 112 (L): HA 4.331 4.331 4.148 0.183 RESID 112 (L): CA 55.619 55.619 56.288 -0.669 RESID 112 (L): CB 42.190 42.190 42.651 -0.461 RESID 112 (L): H 7.788 7.788 7.647 0.141 RESID 113 (G): N 106.844 106.844 104.728 2.116 RESID 113 (G): CA 45.330 45.330 44.868 0.462 RESID 113 (G): H 7.816 7.816 7.621 0.195 RESID 114 (E): N 120.325 120.325 123.953 -3.628 RESID 114 (E): HA 4.454 4.454 4.388 0.066 RESID 114 (E): CA 55.014 55.014 55.133 -0.118 RESID 114 (E): CB 30.494 30.494 29.253 1.242 RESID 114 (E): H 7.888 7.888 8.306 -0.418 RESID 115 (K): N 125.103 125.103 125.685 -0.582 RESID 115 (K): HA 4.401 4.401 4.279 0.122 RESID 115 (K): CA 55.500 55.500 56.124 -0.624 RESID 115 (K): CB 31.970 31.970 31.940 0.030 RESID 115 (K): H 8.576 8.576 8.146 0.430 RESID 116 (L): N 124.861 124.861 126.974 -2.113 RESID 116 (L): HA 4.759 4.759 4.590 0.169 RESID 116 (L): CA 54.130 54.130 54.128 0.002 RESID 116 (L): CB 44.629 44.629 42.973 1.656 RESID 116 (L): H 8.002 8.002 8.200 -0.199 RESID 117 (T): N 114.594 114.594 112.542 2.052 RESID 117 (T): HA 4.601 4.601 4.390 0.211 RESID 117 (T): CA 60.777 60.777 60.705 0.072 RESID 117 (T): CB 71.180 71.180 70.559 0.621 RESID 117 (T): H 9.238 9.238 9.193 0.045 RESID 118 (D): N 121.017 121.017 121.000 0.017 RESID 118 (D): HA 4.216 4.216 4.300 -0.084 RESID 118 (D): CA 58.138 58.138 58.794 -0.656 RESID 118 (D): CB 39.658 39.658 40.866 -1.208 RESID 118 (D): H 8.854 8.854 8.775 0.079 RESID 119 (E): N 119.262 119.262 118.659 0.603 RESID 119 (E): HA 4.113 4.113 4.037 0.076 RESID 119 (E): CA 59.919 59.919 59.433 0.486 RESID 119 (E): CB 29.132 29.132 29.479 -0.347 RESID 119 (E): H 8.629 8.629 8.629 0.000 RESID 120 (E): N 118.567 118.567 119.839 -1.272 RESID 120 (E): HA 4.074 4.074 4.067 0.007 RESID 120 (E): CA 59.391 59.391 59.064 0.327 RESID 120 (E): CB 30.211 30.211 29.795 0.416 RESID 120 (E): H 8.097 8.097 7.590 0.507 RESID 121 (V): N 120.686 120.686 119.502 1.184 RESID 121 (V): HA 3.465 3.465 3.634 -0.169 RESID 121 (V): CA 66.809 66.809 66.861 -0.052 RESID 121 (V): CB 31.587 31.587 31.428 0.159 RESID 121 (V): H 7.969 7.969 8.523 -0.554 RESID 122 (D): N 119.330 119.330 120.716 -1.386 RESID 122 (D): HA 4.348 4.348 4.257 0.091 RESID 122 (D): CA 57.868 57.868 58.088 -0.220 RESID 122 (D): CB 40.541 40.541 40.914 -0.373 RESID 122 (D): H 7.972 7.972 7.737 0.235 RESID 123 (E): N 119.682 119.682 119.680 0.002 RESID 123 (E): HA 3.975 3.975 4.049 -0.074 RESID 123 (E): CA 59.521 59.521 58.762 0.759 RESID 123 (E): CB 29.566 29.566 29.752 -0.186 RESID 123 (E): H 8.016 8.016 7.609 0.407 RESID 124 (M): N 119.466 119.466 118.847 0.619 RESID 124 (M): HA 4.123 4.123 4.192 -0.069 RESID 124 (M): CA 60.111 60.111 59.126 0.985 RESID 124 (M): CB 33.358 33.358 32.764 0.594 RESID 124 (M): H 7.825 7.825 8.026 -0.201 RESID 125 (I): N 119.195 119.195 114.337 4.858 RESID 125 (I): HA 3.821 3.821 4.149 -0.328 RESID 125 (I): CA 63.732 63.732 62.597 1.135 RESID 125 (I): CB 36.277 36.277 37.896 -1.619 RESID 125 (I): H 7.952 7.952 7.574 0.378 RESID 126 (R): N 118.673 118.673 120.932 -2.259 RESID 126 (R): HA 4.063 4.063 4.140 -0.077 RESID 126 (R): CA 59.825 59.825 59.407 0.418 RESID 126 (R): CB 30.427 30.427 30.339 0.088 RESID 126 (R): H 8.492 8.492 8.117 0.375 RESID 127 (E): N 116.432 116.432 119.018 -2.586 RESID 127 (E): HA 4.036 4.036 4.163 -0.127 RESID 127 (E): CA 58.676 58.676 58.279 0.397 RESID 127 (E): CB 29.842 29.842 29.833 0.009 RESID 127 (E): H 7.944 7.944 8.234 -0.290 RESID 128 (A): N 118.021 118.021 117.764 0.257 RESID 128 (A): HA 4.466 4.466 4.423 0.043 RESID 128 (A): CA 51.798 51.798 51.358 0.440 RESID 128 (A): CB 22.115 22.115 19.520 2.595 RESID 128 (A): H 7.195 7.195 7.102 0.093 RESID 129 (D): N 117.984 117.984 119.159 -1.175 RESID 129 (D): HA 4.494 4.494 4.970 -0.476 RESID 129 (D): CA 54.472 54.472 53.815 0.657 RESID 129 (D): CB 40.753 40.753 41.583 -0.830 RESID 129 (D): H 8.024 8.024 7.480 0.544 RESID 130 (I): N 127.861 127.861 125.541 2.320 RESID 130 (I): HA 3.918 3.918 4.142 -0.224 RESID 130 (I): CA 63.240 63.240 61.914 1.326 RESID 130 (I): CB 38.809 38.809 38.859 -0.051 RESID 130 (I): H 8.302 8.302 9.581 -1.279 RESID 131 (D): N 116.838 116.838 120.339 -3.501 RESID 131 (D): HA 4.541 4.541 4.489 0.052 RESID 131 (D): CA 54.045 54.045 54.931 -0.886 RESID 131 (D): CB 39.947 39.947 41.126 -1.179 RESID 131 (D): H 8.350 8.350 8.817 -0.467 RESID 132 (G): N 108.737 108.737 107.920 0.817 RESID 132 (G): CA 47.528 47.528 45.260 2.268 RESID 132 (G): H 7.634 7.634 8.387 -0.753 RESID 133 (D): N 120.912 120.912 120.902 0.010 RESID 133 (D): HA 4.486 4.486 4.584 -0.098 RESID 133 (D): CA 53.799 53.799 53.638 0.161 RESID 133 (D): CB 40.223 40.223 41.278 -1.055 RESID 133 (D): H 8.390 8.390 8.576 -0.186 RESID 134 (G): N 112.792 112.792 109.824 2.968 RESID 134 (G): CA 45.957 45.957 45.476 0.481 RESID 134 (G): H 10.276 10.276 8.729 1.547 RESID 135 (Q): N 115.190 115.190 117.951 -2.761 RESID 135 (Q): HA 4.960 4.960 4.689 0.271 RESID 135 (Q): CA 53.311 53.311 54.141 -0.829 RESID 135 (Q): CB 32.662 32.662 32.973 -0.311 RESID 135 (Q): H 7.993 7.993 8.063 -0.070 RESID 136 (V): N 125.623 125.623 122.855 2.768 RESID 136 (V): HA 5.230 5.230 4.533 0.697 RESID 136 (V): CA 61.782 61.782 61.042 0.740 RESID 136 (V): CB 33.899 33.899 33.091 0.808 RESID 136 (V): H 9.081 9.081 8.902 0.179 RESID 137 (N): N 129.390 129.390 126.565 2.825 RESID 137 (N): HA 5.331 5.331 5.321 0.010 RESID 137 (N): CA 51.131 51.131 51.381 -0.250 RESID 137 (N): CB 38.423 38.423 39.946 -1.523 RESID 137 (N): H 9.602 9.602 8.234 1.368 RESID 138 (Y): N 118.471 118.471 120.912 -2.441 RESID 138 (Y): HA 3.400 3.400 3.300 0.100 RESID 138 (Y): CA 62.542 62.542 63.209 -0.667 RESID 138 (Y): CB 37.957 37.957 38.219 -0.262 RESID 138 (Y): H 8.361 8.361 8.890 -0.529 RESID 139 (E): N 118.571 118.571 117.324 1.247 RESID 139 (E): HA 3.634 3.634 3.841 -0.207 RESID 139 (E): CA 60.285 60.285 60.214 0.071 RESID 139 (E): CB 28.798 28.798 28.892 -0.094 RESID 139 (E): H 8.061 8.061 8.692 -0.631 RESID 140 (E): N 119.901 119.901 119.724 0.177 RESID 140 (E): HA 3.882 3.882 4.100 -0.218 RESID 140 (E): CA 58.783 58.783 58.549 0.234 RESID 140 (E): CB 29.693 29.693 29.724 -0.031 RESID 140 (E): H 8.699 8.699 7.908 0.791 RESID 141 (F): N 123.530 123.530 122.041 1.489 RESID 141 (F): HA 3.555 3.555 4.153 -0.598 RESID 141 (F): CA 61.934 61.934 61.538 0.396 RESID 141 (F): CB 40.046 40.046 39.143 0.903 RESID 141 (F): H 8.604 8.604 8.507 0.097 RESID 142 (V): N 119.574 119.574 118.667 0.907 RESID 142 (V): HA 3.039 3.039 3.286 -0.247 RESID 142 (V): CA 67.003 67.003 66.963 0.040 RESID 142 (V): CB 31.519 31.519 31.239 0.280 RESID 142 (V): H 8.728 8.728 8.081 0.647 RESID 143 (Q): N 118.463 118.463 118.490 -0.027 RESID 143 (Q): HA 3.836 3.836 3.931 -0.095 RESID 143 (Q): CA 58.888 58.888 58.347 0.541 RESID 143 (Q): CB 28.024 28.024 28.656 -0.632 RESID 143 (Q): H 7.528 7.528 7.442 0.086 RESID 144 (M): N 117.042 117.042 118.124 -1.082 RESID 144 (M): HA 4.188 4.188 4.118 0.070 RESID 144 (M): CA 56.830 56.830 57.908 -1.078 RESID 144 (M): CB 31.919 31.919 32.239 -0.320 RESID 144 (M): H 7.299 7.299 7.415 -0.116 RESID 145 (M): N 115.614 115.614 116.391 -0.777 RESID 145 (M): HA 4.297 4.297 4.285 0.012 RESID 145 (M): CA 55.443 55.443 57.092 -1.649 RESID 145 (M): CB 33.556 33.556 32.947 0.609 RESID 145 (M): H 7.727 7.727 7.470 0.257 RESID 146 (T): N 110.331 110.331 116.358 -6.027 RESID 146 (T): HA 4.283 4.283 4.353 -0.070 RESID 146 (T): CA 62.323 62.323 61.283 1.040 RESID 146 (T): CB 70.214 70.214 66.888 3.326 RESID 146 (T): H 7.591 7.591 7.899 -0.308 RESID 147 (A): N 126.381 126.381 125.139 1.242 RESID 147 (A): HA 4.319 4.319 4.331 -0.012 RESID 147 (A): CA 52.896 52.896 52.363 0.533 RESID 147 (A): CB 19.066 19.066 19.797 -0.731 RESID 147 (A): H 7.564 7.564 7.361 0.203 N HA C CA CB H RESID 84 (E): 1.708 -0.064 ----- 0.328 1.075 -1.178 RESID 85 (I): 2.212 -0.003 ----- 0.830 0.037 0.160 RESID 86 (R): 1.683 -0.065 ----- 0.490 -0.447 0.479 RESID 87 (E): -0.386 -0.065 ----- 0.301 0.123 0.167 RESID 88 (A): -1.280 0.416 ----- 0.666 0.066 -0.447 RESID 89 (F): 0.214 -0.250 ----- 1.456 0.100 0.790 RESID 90 (R): -3.022 -0.006 ----- 0.533 1.193 0.417 RESID 91 (V): -0.026 -0.316 ----- 0.007 -0.526 -0.347 RESID 92 (F): -0.849 -0.168 ----- 3.370 2.880 -0.770 RESID 93 (D): -3.603 -0.298 ----- -0.292 -0.396 0.170 RESID 94 (K): 2.784 -0.166 ----- 0.776 0.209 -0.123 RESID 95 (D): -4.136 0.126 ----- -1.502 -1.333 0.098 RESID 96 (G): -0.838 ----- ----- 1.865 ----- -0.523 RESID 97 (N): 0.444 -0.117 ----- 0.305 -1.907 -0.775 RESID 98 (G): 3.586 ----- ----- -0.567 ----- 1.621 RESID 99 (Y): -0.940 0.214 ----- -0.443 1.463 -0.042 RESID 100 (I): 1.290 0.541 ----- -0.379 1.330 1.075 RESID 101 (S): -0.352 0.118 ----- -0.974 1.389 0.911 RESID 102 (A): -0.058 -0.125 ----- 0.563 -0.371 0.269 RESID 103 (A): -2.657 -0.046 ----- 0.342 0.209 -0.175 RESID 104 (E): 1.530 0.070 ----- 0.498 -0.337 0.245 RESID 105 (L): 1.211 0.203 ----- 1.241 0.098 0.411 RESID 106 (R): -0.828 -0.122 ----- -0.189 0.492 0.426 RESID 107 (H): 0.992 -0.078 ----- 1.162 0.612 0.114 RESID 108 (V): -0.856 -0.094 ----- 1.133 0.181 0.285 RESID 109 (M): -2.653 0.146 ----- 0.431 -1.773 -0.089 RESID 110 (T): 3.364 0.214 ----- 0.255 0.551 0.226 RESID 111 (N): 4.146 0.024 ----- 0.869 -0.301 0.350 RESID 112 (L): -0.589 0.183 ----- -0.669 -0.461 0.141 RESID 113 (G): 2.116 ----- ----- 0.462 ----- 0.195 RESID 114 (E): -3.628 0.066 ----- -0.118 1.242 -0.418 RESID 115 (K): -0.582 0.122 ----- -0.624 0.030 0.430 RESID 116 (L): -2.113 0.169 ----- 0.002 1.656 -0.199 RESID 117 (T): 2.052 0.211 ----- 0.072 0.621 0.045 RESID 118 (D): 0.017 -0.084 ----- -0.656 -1.208 0.079 RESID 119 (E): 0.603 0.076 ----- 0.486 -0.347 0.000 RESID 120 (E): -1.272 0.007 ----- 0.327 0.416 0.507 RESID 121 (V): 1.184 -0.169 ----- -0.052 0.159 -0.554 RESID 122 (D): -1.386 0.091 ----- -0.220 -0.373 0.235 RESID 123 (E): 0.002 -0.074 ----- 0.759 -0.186 0.407 RESID 124 (M): 0.619 -0.069 ----- 0.985 0.594 -0.201 RESID 125 (I): 4.858 -0.328 ----- 1.135 -1.619 0.378 RESID 126 (R): -2.259 -0.077 ----- 0.418 0.088 0.375 RESID 127 (E): -2.586 -0.127 ----- 0.397 0.009 -0.290 RESID 128 (A): 0.257 0.043 ----- 0.440 2.595 0.093 RESID 129 (D): -1.175 -0.476 ----- 0.657 -0.830 0.544 RESID 130 (I): 2.320 -0.224 ----- 1.326 -0.051 -1.279 RESID 131 (D): -3.501 0.052 ----- -0.886 -1.179 -0.467 RESID 132 (G): 0.817 ----- ----- 2.268 ----- -0.753 RESID 133 (D): 0.010 -0.098 ----- 0.161 -1.055 -0.186 RESID 134 (G): 2.968 ----- ----- 0.481 ----- 1.547 RESID 135 (Q): -2.761 0.271 ----- -0.829 -0.311 -0.070 RESID 136 (V): 2.768 0.697 ----- 0.740 0.808 0.179 RESID 137 (N): 2.825 0.010 ----- -0.250 -1.523 1.368 RESID 138 (Y): -2.441 0.100 ----- -0.667 -0.262 -0.529 RESID 139 (E): 1.247 -0.207 ----- 0.071 -0.094 -0.631 RESID 140 (E): 0.177 -0.218 ----- 0.234 -0.031 0.791 RESID 141 (F): 1.489 -0.598 ----- 0.396 0.903 0.097 RESID 142 (V): 0.907 -0.247 ----- 0.040 0.280 0.647 RESID 143 (Q): -0.027 -0.095 ----- 0.541 -0.632 0.086 RESID 144 (M): -1.082 0.070 ----- -1.078 -0.320 -0.116 RESID 145 (M): -0.777 0.012 ----- -1.649 0.609 0.257 RESID 146 (T): -6.027 -0.070 ----- 1.040 3.326 -0.308 RESID 147 (A): 1.242 -0.012 ----- 0.533 -0.731 0.203 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 65 Average Difference: 0.057 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 70 Average Difference: -0.031 +/- 0.246 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: 0.886 ppm Count: 65 Average Difference: -0.308 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 60 Average Difference: -0.119 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 65 Average Difference: -0.091 +/- 0.560 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 121.572 -1.878 RESID 83 (E): HA 4.059 4.059 4.042 0.017 RESID 83 (E): CA 59.784 59.784 59.880 -0.097 RESID 83 (E): CB 29.191 29.191 28.988 0.203 RESID 83 (E): H 8.307 8.307 8.804 -0.497 RESID 84 (E): N 120.715 120.715 119.077 1.638 RESID 84 (E): HA 4.064 4.064 4.080 -0.016 RESID 84 (E): CA 59.505 59.505 59.781 -0.276 RESID 84 (E): CB 30.028 30.028 28.971 1.057 RESID 84 (E): H 7.675 7.675 8.741 -1.066 RESID 85 (I): N 121.349 121.349 118.439 2.910 RESID 85 (I): HA 3.866 3.866 3.826 0.040 RESID 85 (I): CA 65.483 65.483 65.133 0.350 RESID 85 (I): CB 37.465 37.465 37.560 -0.095 RESID 85 (I): H 7.940 7.940 8.070 -0.130 RESID 86 (R): N 122.126 122.126 120.477 1.649 RESID 86 (R): HA 4.223 4.223 4.244 -0.021 RESID 86 (R): CA 60.172 60.172 59.704 0.468 RESID 86 (R): CB 29.624 29.624 30.032 -0.408 RESID 86 (R): H 8.535 8.535 8.532 0.003 RESID 87 (E): N 118.362 118.362 118.895 -0.533 RESID 87 (E): HA 4.067 4.067 4.084 -0.017 RESID 87 (E): CA 59.261 59.261 59.028 0.234 RESID 87 (E): CB 29.515 29.515 29.272 0.243 RESID 87 (E): H 8.232 8.232 8.454 -0.222 RESID 88 (A): N 121.569 121.569 122.603 -1.034 RESID 88 (A): HA 4.205 4.205 3.659 0.546 RESID 88 (A): CA 55.505 55.505 54.806 0.699 RESID 88 (A): CB 17.919 17.919 18.010 -0.091 RESID 88 (A): H 8.011 8.011 8.418 -0.407 RESID 89 (F): N 119.066 119.066 119.590 -0.524 RESID 89 (F): HA 3.295 3.295 3.710 -0.415 RESID 89 (F): CA 62.428 62.428 61.213 1.215 RESID 89 (F): CB 39.058 39.058 39.056 0.002 RESID 89 (F): H 8.682 8.682 8.103 0.579 RESID 90 (R): N 115.506 115.506 118.881 -3.375 RESID 90 (R): HA 3.894 3.894 3.954 -0.060 RESID 90 (R): CA 58.779 58.779 58.517 0.262 RESID 90 (R): CB 30.526 30.526 29.496 1.030 RESID 90 (R): H 7.803 7.803 7.736 0.067 RESID 91 (V): N 118.528 118.528 118.449 0.079 RESID 91 (V): HA 3.498 3.498 3.790 -0.292 RESID 91 (V): CA 65.886 65.886 65.815 0.071 RESID 91 (V): CB 31.135 31.135 31.634 -0.499 RESID 91 (V): H 7.457 7.457 7.595 -0.138 RESID 92 (F): N 114.999 114.999 118.097 -3.098 RESID 92 (F): HA 4.182 4.182 4.317 -0.135 RESID 92 (F): CA 60.728 60.728 58.179 2.549 RESID 92 (F): CB 41.596 41.596 38.504 3.092 RESID 92 (F): H 7.119 7.119 7.943 -0.824 RESID 93 (D): N 116.105 116.105 119.904 -3.799 RESID 93 (D): HA 4.609 4.609 5.007 -0.398 RESID 93 (D): CA 52.575 52.575 52.941 -0.366 RESID 93 (D): CB 38.699 38.699 39.466 -0.767 RESID 93 (D): H 7.966 7.966 8.052 -0.086 RESID 94 (K): N 126.306 126.306 126.026 0.280 RESID 94 (K): HA 3.956 3.956 4.244 -0.288 RESID 94 (K): CA 59.124 59.124 58.074 1.050 RESID 94 (K): CB 32.783 32.783 32.764 0.019 RESID 94 (K): H 7.912 7.912 8.053 -0.141 RESID 95 (D): N 114.408 114.408 118.026 -3.618 RESID 95 (D): HA 4.574 4.574 4.535 0.039 RESID 95 (D): CA 53.094 53.094 54.069 -0.975 RESID 95 (D): CB 39.625 39.625 40.605 -0.980 RESID 95 (D): H 8.210 8.210 7.774 0.436 RESID 96 (G): N 109.216 109.216 109.237 -0.021 RESID 96 (G): CA 47.204 47.204 45.812 1.392 RESID 96 (G): H 7.789 7.789 8.481 -0.692 RESID 97 (N): N 119.756 119.756 119.053 0.703 RESID 97 (N): HA 4.670 4.670 4.761 -0.091 RESID 97 (N): CA 52.817 52.817 52.221 0.596 RESID 97 (N): CB 38.260 38.260 39.526 -1.266 RESID 97 (N): H 8.376 8.376 8.234 0.142 RESID 98 (G): N 112.788 112.788 108.508 4.280 RESID 98 (G): CA 45.075 45.075 45.779 -0.704 RESID 98 (G): H 10.652 10.652 9.075 1.577 RESID 99 (Y): N 116.107 116.107 117.042 -0.935 RESID 99 (Y): HA 5.061 5.061 5.046 0.015 RESID 99 (Y): CA 56.262 56.262 56.700 -0.438 RESID 99 (Y): CB 43.007 43.007 41.844 1.163 RESID 99 (Y): H 7.674 7.674 8.107 -0.433 RESID 100 (I): N 127.280 127.280 124.301 2.979 RESID 100 (I): HA 4.720 4.720 4.219 0.501 RESID 100 (I): CA 61.231 61.231 60.926 0.305 RESID 100 (I): CB 39.342 39.342 38.071 1.271 RESID 100 (I): H 10.172 10.172 9.254 0.918 RESID 101 (S): N 123.721 123.721 123.395 0.326 RESID 101 (S): HA 4.959 4.959 4.576 0.383 RESID 101 (S): CA 55.629 55.629 56.285 -0.656 RESID 101 (S): CB 66.984 66.984 65.032 1.952 RESID 101 (S): H 8.978 8.978 8.333 0.645 RESID 102 (A): N 123.086 123.086 126.722 -3.636 RESID 102 (A): HA 3.920 3.920 4.018 -0.098 RESID 102 (A): CA 55.987 55.987 55.261 0.726 RESID 102 (A): CB 18.036 18.036 18.681 -0.645 RESID 102 (A): H 9.212 9.212 9.032 0.180 RESID 103 (A): N 118.515 118.515 120.432 -1.917 RESID 103 (A): HA 4.066 4.066 4.112 -0.046 RESID 103 (A): CA 55.277 55.277 54.719 0.558 RESID 103 (A): CB 18.403 18.403 18.365 0.038 RESID 103 (A): H 8.234 8.234 7.913 0.321 RESID 104 (E): N 120.368 120.368 118.296 2.072 RESID 104 (E): HA 4.052 4.052 4.073 -0.021 RESID 104 (E): CA 59.617 59.617 59.058 0.559 RESID 104 (E): CB 29.263 29.263 29.384 -0.121 RESID 104 (E): H 7.863 7.863 8.289 -0.426 RESID 105 (L): N 121.416 121.416 121.066 0.350 RESID 105 (L): HA 4.187 4.187 4.068 0.119 RESID 105 (L): CA 58.561 58.561 56.984 1.577 RESID 105 (L): CB 42.122 42.122 42.085 0.037 RESID 105 (L): H 8.502 8.502 8.470 0.032 RESID 106 (R): N 118.344 118.344 118.117 0.227 RESID 106 (R): HA 3.710 3.710 4.032 -0.322 RESID 106 (R): CA 60.063 60.063 58.923 1.140 RESID 106 (R): CB 30.399 30.399 30.009 0.390 RESID 106 (R): H 8.691 8.691 7.896 0.795 RESID 107 (H): N 119.487 119.487 117.687 1.800 RESID 107 (H): HA 4.307 4.307 4.814 -0.507 RESID 107 (H): CA 60.105 60.105 55.992 4.113 RESID 107 (H): CB 30.761 30.761 30.250 0.511 RESID 107 (H): H 7.960 7.960 7.579 0.381 RESID 108 (V): N 119.546 119.546 120.509 -0.963 RESID 108 (V): HA 3.513 3.513 3.861 -0.348 RESID 108 (V): CA 66.746 66.746 64.480 2.266 RESID 108 (V): CB 31.783 31.783 32.808 -1.025 RESID 108 (V): H 7.896 7.896 7.865 0.031 RESID 109 (M): N 115.613 115.613 118.656 -3.043 RESID 109 (M): HA 4.359 4.359 4.189 0.170 RESID 109 (M): CA 57.020 57.020 57.094 -0.075 RESID 109 (M): CB 29.108 29.108 31.796 -2.688 RESID 109 (M): H 8.348 8.348 8.341 0.007 RESID 110 (T): N 116.414 116.414 111.018 5.396 RESID 110 (T): HA 4.115 4.115 3.970 0.145 RESID 110 (T): CA 66.511 66.511 65.668 0.843 RESID 110 (T): CB 68.667 68.667 68.262 0.405 RESID 110 (T): H 8.318 8.318 8.084 0.234 RESID 111 (N): N 123.002 123.002 119.413 3.589 RESID 111 (N): HA 4.476 4.476 4.553 -0.078 RESID 111 (N): CA 55.892 55.892 54.855 1.037 RESID 111 (N): CB 38.279 38.279 38.509 -0.230 RESID 111 (N): H 7.792 7.792 7.561 0.231 RESID 112 (L): N 119.010 119.010 119.414 -0.404 RESID 112 (L): HA 4.331 4.331 4.179 0.152 RESID 112 (L): CA 55.619 55.619 55.796 -0.177 RESID 112 (L): CB 42.190 42.190 42.291 -0.101 RESID 112 (L): H 7.788 7.788 7.501 0.287 RESID 113 (G): N 106.844 106.844 106.325 0.519 RESID 113 (G): CA 45.330 45.330 45.238 0.092 RESID 113 (G): H 7.816 7.816 7.408 0.408 RESID 114 (E): N 120.325 120.325 125.663 -5.338 RESID 114 (E): HA 4.454 4.454 4.169 0.285 RESID 114 (E): CA 55.014 55.014 57.008 -1.994 RESID 114 (E): CB 30.494 30.494 29.400 1.094 RESID 114 (E): H 7.888 7.888 8.281 -0.393 RESID 115 (K): N 125.103 125.103 126.561 -1.458 RESID 115 (K): HA 4.401 4.401 4.415 -0.014 RESID 115 (K): CA 55.500 55.500 55.708 -0.208 RESID 115 (K): CB 31.970 31.970 32.015 -0.045 RESID 115 (K): H 8.576 8.576 8.425 0.151 RESID 116 (L): N 124.861 124.861 124.764 0.097 RESID 116 (L): HA 4.759 4.759 4.313 0.446 RESID 116 (L): CA 54.130 54.130 54.474 -0.344 RESID 116 (L): CB 44.629 44.629 42.487 2.142 RESID 116 (L): H 8.002 8.002 8.159 -0.157 RESID 117 (T): N 114.594 114.594 111.790 2.804 RESID 117 (T): HA 4.601 4.601 4.347 0.254 RESID 117 (T): CA 60.777 60.777 60.961 -0.184 RESID 117 (T): CB 71.180 71.180 70.052 1.129 RESID 117 (T): H 9.238 9.238 9.090 0.148 RESID 118 (D): N 121.017 121.017 120.960 0.057 RESID 118 (D): HA 4.216 4.216 4.290 -0.074 RESID 118 (D): CA 58.138 58.138 58.403 -0.265 RESID 118 (D): CB 39.658 39.658 40.763 -1.105 RESID 118 (D): H 8.854 8.854 8.779 0.075 RESID 119 (E): N 119.262 119.262 118.060 1.202 RESID 119 (E): HA 4.113 4.113 4.100 0.013 RESID 119 (E): CA 59.919 59.919 59.476 0.443 RESID 119 (E): CB 29.132 29.132 29.250 -0.118 RESID 119 (E): H 8.629 8.629 8.866 -0.237 RESID 120 (E): N 118.567 118.567 120.127 -1.560 RESID 120 (E): HA 4.074 4.074 4.085 -0.011 RESID 120 (E): CA 59.391 59.391 59.237 0.154 RESID 120 (E): CB 30.211 30.211 29.665 0.546 RESID 120 (E): H 8.097 8.097 7.581 0.516 RESID 121 (V): N 120.686 120.686 120.022 0.664 RESID 121 (V): HA 3.465 3.465 3.642 -0.177 RESID 121 (V): CA 66.809 66.809 67.023 -0.214 RESID 121 (V): CB 31.587 31.587 31.440 0.147 RESID 121 (V): H 7.969 7.969 8.285 -0.316 RESID 122 (D): N 119.330 119.330 120.174 -0.844 RESID 122 (D): HA 4.348 4.348 4.276 0.072 RESID 122 (D): CA 57.868 57.868 57.858 0.010 RESID 122 (D): CB 40.541 40.541 40.907 -0.366 RESID 122 (D): H 7.972 7.972 8.249 -0.277 RESID 123 (E): N 119.682 119.682 119.895 -0.213 RESID 123 (E): HA 3.975 3.975 4.001 -0.026 RESID 123 (E): CA 59.521 59.521 59.363 0.158 RESID 123 (E): CB 29.566 29.566 29.521 0.045 RESID 123 (E): H 8.016 8.016 8.300 -0.284 RESID 124 (M): N 119.466 119.466 118.631 0.835 RESID 124 (M): HA 4.123 4.123 4.114 0.009 RESID 124 (M): CA 60.111 60.111 59.632 0.479 RESID 124 (M): CB 33.358 33.358 32.681 0.677 RESID 124 (M): H 7.825 7.825 7.821 0.004 RESID 125 (I): N 119.195 119.195 117.444 1.751 RESID 125 (I): HA 3.821 3.821 3.798 0.023 RESID 125 (I): CA 63.732 63.732 63.828 -0.096 RESID 125 (I): CB 36.277 36.277 37.308 -1.031 RESID 125 (I): H 7.952 7.952 7.555 0.397 RESID 126 (R): N 118.673 118.673 119.354 -0.681 RESID 126 (R): HA 4.063 4.063 4.049 0.014 RESID 126 (R): CA 59.825 59.825 59.499 0.326 RESID 126 (R): CB 30.427 30.427 29.825 0.602 RESID 126 (R): H 8.492 8.492 8.409 0.083 RESID 127 (E): N 116.432 116.432 118.590 -2.158 RESID 127 (E): HA 4.036 4.036 4.155 -0.119 RESID 127 (E): CA 58.676 58.676 58.485 0.191 RESID 127 (E): CB 29.842 29.842 29.812 0.030 RESID 127 (E): H 7.944 7.944 8.085 -0.141 RESID 128 (A): N 118.021 118.021 118.075 -0.054 RESID 128 (A): HA 4.466 4.466 4.355 0.111 RESID 128 (A): CA 51.798 51.798 52.002 -0.204 RESID 128 (A): CB 22.115 22.115 19.579 2.536 RESID 128 (A): H 7.195 7.195 7.232 -0.037 RESID 129 (D): N 117.984 117.984 118.330 -0.346 RESID 129 (D): HA 4.494 4.494 4.931 -0.437 RESID 129 (D): CA 54.472 54.472 53.772 0.701 RESID 129 (D): CB 40.753 40.753 41.660 -0.907 RESID 129 (D): H 8.024 8.024 7.542 0.482 RESID 130 (I): N 127.861 127.861 126.760 1.101 RESID 130 (I): HA 3.918 3.918 4.214 -0.296 RESID 130 (I): CA 63.240 63.240 61.975 1.265 RESID 130 (I): CB 38.809 38.809 38.858 -0.050 RESID 130 (I): H 8.302 8.302 9.631 -1.329 RESID 131 (D): N 116.838 116.838 119.327 -2.489 RESID 131 (D): HA 4.541 4.541 4.553 -0.012 RESID 131 (D): CA 54.045 54.045 54.203 -0.158 RESID 131 (D): CB 39.947 39.947 40.346 -0.399 RESID 131 (D): H 8.350 8.350 8.744 -0.394 RESID 132 (G): N 108.737 108.737 107.990 0.747 RESID 132 (G): CA 47.528 47.528 45.984 1.544 RESID 132 (G): H 7.634 7.634 8.163 -0.529 RESID 133 (D): N 120.912 120.912 120.343 0.569 RESID 133 (D): HA 4.486 4.486 4.522 -0.036 RESID 133 (D): CA 53.799 53.799 53.873 -0.074 RESID 133 (D): CB 40.223 40.223 41.559 -1.336 RESID 133 (D): H 8.390 8.390 8.399 -0.009 RESID 134 (G): N 112.792 112.792 109.685 3.107 RESID 134 (G): CA 45.957 45.957 45.448 0.509 RESID 134 (G): H 10.276 10.276 8.983 1.293 RESID 135 (Q): N 115.190 115.190 118.338 -3.148 RESID 135 (Q): HA 4.960 4.960 4.506 0.454 RESID 135 (Q): CA 53.311 53.311 53.993 -0.682 RESID 135 (Q): CB 32.662 32.662 32.481 0.181 RESID 135 (Q): H 7.993 7.993 7.918 0.075 RESID 136 (V): N 125.623 125.623 122.692 2.931 RESID 136 (V): HA 5.230 5.230 4.668 0.562 RESID 136 (V): CA 61.782 61.782 60.901 0.881 RESID 136 (V): CB 33.899 33.899 33.133 0.766 RESID 136 (V): H 9.081 9.081 8.811 0.270 RESID 137 (N): N 129.390 129.390 126.721 2.669 RESID 137 (N): HA 5.331 5.331 5.451 -0.120 RESID 137 (N): CA 51.131 51.131 51.752 -0.621 RESID 137 (N): CB 38.423 38.423 39.826 -1.403 RESID 137 (N): H 9.602 9.602 8.303 1.299 RESID 138 (Y): N 118.471 118.471 121.358 -2.887 RESID 138 (Y): HA 3.400 3.400 3.426 -0.026 RESID 138 (Y): CA 62.542 62.542 63.762 -1.220 RESID 138 (Y): CB 37.957 37.957 38.359 -0.402 RESID 138 (Y): H 8.361 8.361 9.215 -0.854 RESID 139 (E): N 118.571 118.571 117.832 0.739 RESID 139 (E): HA 3.634 3.634 3.931 -0.297 RESID 139 (E): CA 60.285 60.285 60.423 -0.138 RESID 139 (E): CB 28.798 28.798 28.878 -0.080 RESID 139 (E): H 8.061 8.061 8.743 -0.682 RESID 140 (E): N 119.901 119.901 120.229 -0.328 RESID 140 (E): HA 3.882 3.882 4.063 -0.181 RESID 140 (E): CA 58.783 58.783 59.044 -0.261 RESID 140 (E): CB 29.693 29.693 29.732 -0.039 RESID 140 (E): H 8.699 8.699 8.105 0.594 RESID 141 (F): N 123.530 123.530 121.718 1.812 RESID 141 (F): HA 3.555 3.555 4.169 -0.614 RESID 141 (F): CA 61.934 61.934 61.837 0.097 RESID 141 (F): CB 40.046 40.046 39.167 0.879 RESID 141 (F): H 8.604 8.604 8.768 -0.164 RESID 142 (V): N 119.574 119.574 118.901 0.673 RESID 142 (V): HA 3.039 3.039 3.290 -0.251 RESID 142 (V): CA 67.003 67.003 67.213 -0.210 RESID 142 (V): CB 31.519 31.519 31.511 0.008 RESID 142 (V): H 8.728 8.728 8.411 0.317 RESID 143 (Q): N 118.463 118.463 119.256 -0.793 RESID 143 (Q): HA 3.836 3.836 3.877 -0.041 RESID 143 (Q): CA 58.888 58.888 58.823 0.065 RESID 143 (Q): CB 28.024 28.024 28.740 -0.716 RESID 143 (Q): H 7.528 7.528 7.892 -0.364 RESID 144 (M): N 117.042 117.042 117.192 -0.150 RESID 144 (M): HA 4.188 4.188 4.123 0.065 RESID 144 (M): CA 56.830 56.830 58.199 -1.369 RESID 144 (M): CB 31.919 31.919 32.801 -0.882 RESID 144 (M): H 7.299 7.299 7.882 -0.583 RESID 145 (M): N 115.614 115.614 114.171 1.443 RESID 145 (M): HA 4.297 4.297 4.337 -0.040 RESID 145 (M): CA 55.443 55.443 57.731 -2.288 RESID 145 (M): CB 33.556 33.556 33.314 0.242 RESID 145 (M): H 7.727 7.727 7.391 0.336 RESID 146 (T): N 110.331 110.331 117.663 -7.332 RESID 146 (T): HA 4.283 4.283 4.270 0.013 RESID 146 (T): CA 62.323 62.323 62.055 0.268 RESID 146 (T): CB 70.214 70.214 66.800 3.414 RESID 146 (T): H 7.591 7.591 7.920 -0.329 RESID 147 (A): N 126.381 126.381 125.197 1.184 RESID 147 (A): HA 4.319 4.319 4.338 -0.019 RESID 147 (A): CA 52.896 52.896 52.237 0.659 RESID 147 (A): CB 19.066 19.066 20.083 -1.017 RESID 147 (A): H 7.564 7.564 7.597 -0.033 N HA C CA CB H RESID 84 (E): 1.638 -0.016 ----- -0.276 1.057 -1.066 RESID 85 (I): 2.910 0.040 ----- 0.350 -0.095 -0.130 RESID 86 (R): 1.649 -0.021 ----- 0.468 -0.408 0.003 RESID 87 (E): -0.533 -0.017 ----- 0.234 0.243 -0.222 RESID 88 (A): -1.034 0.546 ----- 0.699 -0.091 -0.407 RESID 89 (F): -0.524 -0.415 ----- 1.215 0.002 0.579 RESID 90 (R): -3.375 -0.060 ----- 0.262 1.030 0.067 RESID 91 (V): 0.079 -0.292 ----- 0.071 -0.499 -0.138 RESID 92 (F): -3.098 -0.135 ----- 2.549 3.092 -0.824 RESID 93 (D): -3.799 -0.398 ----- -0.366 -0.767 -0.086 RESID 94 (K): 0.280 -0.288 ----- 1.050 0.019 -0.141 RESID 95 (D): -3.618 0.039 ----- -0.975 -0.980 0.436 RESID 96 (G): -0.021 ----- ----- 1.392 ----- -0.692 RESID 97 (N): 0.703 -0.091 ----- 0.596 -1.266 0.142 RESID 98 (G): 4.280 ----- ----- -0.704 ----- 1.577 RESID 99 (Y): -0.935 0.015 ----- -0.438 1.163 -0.433 RESID 100 (I): 2.979 0.501 ----- 0.305 1.271 0.918 RESID 101 (S): 0.326 0.383 ----- -0.656 1.952 0.645 RESID 102 (A): -3.636 -0.098 ----- 0.726 -0.645 0.180 RESID 103 (A): -1.917 -0.046 ----- 0.558 0.038 0.321 RESID 104 (E): 2.072 -0.021 ----- 0.559 -0.121 -0.426 RESID 105 (L): 0.350 0.119 ----- 1.577 0.037 0.032 RESID 106 (R): 0.227 -0.322 ----- 1.140 0.390 0.795 RESID 107 (H): 1.800 -0.507 ----- 4.113 0.511 0.381 RESID 108 (V): -0.963 -0.348 ----- 2.266 -1.025 0.031 RESID 109 (M): -3.043 0.170 ----- -0.075 -2.688 0.007 RESID 110 (T): 5.396 0.145 ----- 0.843 0.405 0.234 RESID 111 (N): 3.589 -0.078 ----- 1.037 -0.230 0.231 RESID 112 (L): -0.404 0.152 ----- -0.177 -0.101 0.287 RESID 113 (G): 0.519 ----- ----- 0.092 ----- 0.408 RESID 114 (E): -5.338 0.285 ----- -1.994 1.094 -0.393 RESID 115 (K): -1.458 -0.014 ----- -0.208 -0.045 0.151 RESID 116 (L): 0.097 0.446 ----- -0.344 2.142 -0.157 RESID 117 (T): 2.804 0.254 ----- -0.184 1.129 0.148 RESID 118 (D): 0.057 -0.074 ----- -0.265 -1.105 0.075 RESID 119 (E): 1.202 0.013 ----- 0.443 -0.118 -0.237 RESID 120 (E): -1.560 -0.011 ----- 0.154 0.546 0.516 RESID 121 (V): 0.664 -0.177 ----- -0.214 0.147 -0.316 RESID 122 (D): -0.844 0.072 ----- 0.010 -0.366 -0.277 RESID 123 (E): -0.213 -0.026 ----- 0.158 0.045 -0.284 RESID 124 (M): 0.835 0.009 ----- 0.479 0.677 0.004 RESID 125 (I): 1.751 0.023 ----- -0.096 -1.031 0.397 RESID 126 (R): -0.681 0.014 ----- 0.326 0.602 0.083 RESID 127 (E): -2.158 -0.119 ----- 0.191 0.030 -0.141 RESID 128 (A): -0.054 0.111 ----- -0.204 2.536 -0.037 RESID 129 (D): -0.346 -0.437 ----- 0.701 -0.907 0.482 RESID 130 (I): 1.101 -0.296 ----- 1.265 -0.050 -1.329 RESID 131 (D): -2.489 -0.012 ----- -0.158 -0.399 -0.394 RESID 132 (G): 0.747 ----- ----- 1.544 ----- -0.529 RESID 133 (D): 0.569 -0.036 ----- -0.074 -1.336 -0.009 RESID 134 (G): 3.107 ----- ----- 0.509 ----- 1.293 RESID 135 (Q): -3.148 0.454 ----- -0.682 0.181 0.075 RESID 136 (V): 2.931 0.562 ----- 0.881 0.766 0.270 RESID 137 (N): 2.669 -0.120 ----- -0.621 -1.403 1.299 RESID 138 (Y): -2.887 -0.026 ----- -1.220 -0.402 -0.854 RESID 139 (E): 0.739 -0.297 ----- -0.138 -0.080 -0.682 RESID 140 (E): -0.328 -0.181 ----- -0.261 -0.039 0.594 RESID 141 (F): 1.812 -0.614 ----- 0.097 0.879 -0.164 RESID 142 (V): 0.673 -0.251 ----- -0.210 0.008 0.317 RESID 143 (Q): -0.793 -0.041 ----- 0.065 -0.716 -0.364 RESID 144 (M): -0.150 0.065 ----- -1.369 -0.882 -0.583 RESID 145 (M): 1.443 -0.040 ----- -2.288 0.242 0.336 RESID 146 (T): -7.332 0.013 ----- 0.268 3.414 -0.329 RESID 147 (A): 1.184 -0.019 ----- 0.659 -1.017 -0.033 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 65 Average Difference: 0.083 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 70 Average Difference: -0.022 +/- 0.270 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: 0.993 ppm Count: 65 Average Difference: -0.239 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 60 Average Difference: -0.117 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 65 Average Difference: -0.018 +/- 0.530 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 121.577 -1.883 RESID 83 (E): HA 4.059 4.059 3.990 0.069 RESID 83 (E): CA 59.784 59.784 59.962 -0.178 RESID 83 (E): CB 29.191 29.191 29.745 -0.554 RESID 83 (E): H 8.307 8.307 8.612 -0.305 RESID 84 (E): N 120.715 120.715 118.354 2.361 RESID 84 (E): HA 4.064 4.064 4.075 -0.011 RESID 84 (E): CA 59.505 59.505 59.654 -0.149 RESID 84 (E): CB 30.028 30.028 29.018 1.010 RESID 84 (E): H 7.675 7.675 8.808 -1.133 RESID 85 (I): N 121.349 121.349 118.966 2.383 RESID 85 (I): HA 3.866 3.866 3.863 0.003 RESID 85 (I): CA 65.483 65.483 65.132 0.351 RESID 85 (I): CB 37.465 37.465 37.732 -0.267 RESID 85 (I): H 7.940 7.940 8.066 -0.126 RESID 86 (R): N 122.126 122.126 120.108 2.018 RESID 86 (R): HA 4.223 4.223 4.220 0.003 RESID 86 (R): CA 60.172 60.172 59.982 0.190 RESID 86 (R): CB 29.624 29.624 30.261 -0.637 RESID 86 (R): H 8.535 8.535 8.250 0.285 RESID 87 (E): N 118.362 118.362 119.166 -0.804 RESID 87 (E): HA 4.067 4.067 4.154 -0.087 RESID 87 (E): CA 59.261 59.261 58.829 0.432 RESID 87 (E): CB 29.515 29.515 29.753 -0.238 RESID 87 (E): H 8.232 8.232 8.385 -0.153 RESID 88 (A): N 121.569 121.569 122.757 -1.188 RESID 88 (A): HA 4.205 4.205 3.736 0.469 RESID 88 (A): CA 55.505 55.505 55.016 0.489 RESID 88 (A): CB 17.919 17.919 18.056 -0.137 RESID 88 (A): H 8.011 8.011 8.285 -0.274 RESID 89 (F): N 119.066 119.066 119.482 -0.416 RESID 89 (F): HA 3.295 3.295 3.681 -0.386 RESID 89 (F): CA 62.428 62.428 60.863 1.565 RESID 89 (F): CB 39.058 39.058 38.868 0.190 RESID 89 (F): H 8.682 8.682 7.904 0.778 RESID 90 (R): N 115.506 115.506 118.520 -3.014 RESID 90 (R): HA 3.894 3.894 3.879 0.015 RESID 90 (R): CA 58.779 58.779 58.238 0.541 RESID 90 (R): CB 30.526 30.526 29.405 1.121 RESID 90 (R): H 7.803 7.803 7.415 0.388 RESID 91 (V): N 118.528 118.528 118.258 0.270 RESID 91 (V): HA 3.498 3.498 3.714 -0.216 RESID 91 (V): CA 65.886 65.886 65.597 0.289 RESID 91 (V): CB 31.135 31.135 31.553 -0.418 RESID 91 (V): H 7.457 7.457 7.492 -0.035 RESID 92 (F): N 114.999 114.999 116.575 -1.576 RESID 92 (F): HA 4.182 4.182 4.277 -0.095 RESID 92 (F): CA 60.728 60.728 58.820 1.908 RESID 92 (F): CB 41.596 41.596 38.808 2.788 RESID 92 (F): H 7.119 7.119 7.734 -0.615 RESID 93 (D): N 116.105 116.105 119.159 -3.054 RESID 93 (D): HA 4.609 4.609 4.737 -0.128 RESID 93 (D): CA 52.575 52.575 52.838 -0.263 RESID 93 (D): CB 38.699 38.699 38.868 -0.169 RESID 93 (D): H 7.966 7.966 7.960 0.006 RESID 94 (K): N 126.306 126.306 123.962 2.344 RESID 94 (K): HA 3.956 3.956 4.017 -0.061 RESID 94 (K): CA 59.124 59.124 58.905 0.219 RESID 94 (K): CB 32.783 32.783 32.608 0.175 RESID 94 (K): H 7.912 7.912 8.037 -0.125 RESID 95 (D): N 114.408 114.408 117.840 -3.432 RESID 95 (D): HA 4.574 4.574 4.436 0.138 RESID 95 (D): CA 53.094 53.094 54.940 -1.846 RESID 95 (D): CB 39.625 39.625 41.071 -1.446 RESID 95 (D): H 8.210 8.210 8.397 -0.187 RESID 96 (G): N 109.216 109.216 108.968 0.248 RESID 96 (G): CA 47.204 47.204 45.256 1.948 RESID 96 (G): H 7.789 7.789 8.356 -0.567 RESID 97 (N): N 119.756 119.756 118.423 1.333 RESID 97 (N): HA 4.670 4.670 4.843 -0.172 RESID 97 (N): CA 52.817 52.817 52.208 0.609 RESID 97 (N): CB 38.260 38.260 39.919 -1.659 RESID 97 (N): H 8.376 8.376 8.952 -0.576 RESID 98 (G): N 112.788 112.788 108.732 4.056 RESID 98 (G): CA 45.075 45.075 45.691 -0.616 RESID 98 (G): H 10.652 10.652 9.182 1.470 RESID 99 (Y): N 116.107 116.107 118.571 -2.464 RESID 99 (Y): HA 5.061 5.061 5.136 -0.075 RESID 99 (Y): CA 56.262 56.262 57.059 -0.797 RESID 99 (Y): CB 43.007 43.007 41.596 1.411 RESID 99 (Y): H 7.674 7.674 8.447 -0.773 RESID 100 (I): N 127.280 127.280 127.071 0.209 RESID 100 (I): HA 4.720 4.720 4.234 0.486 RESID 100 (I): CA 61.231 61.231 61.830 -0.599 RESID 100 (I): CB 39.342 39.342 37.879 1.463 RESID 100 (I): H 10.172 10.172 8.930 1.242 RESID 101 (S): N 123.721 123.721 124.728 -1.007 RESID 101 (S): HA 4.959 4.959 4.681 0.278 RESID 101 (S): CA 55.629 55.629 57.755 -2.126 RESID 101 (S): CB 66.984 66.984 64.380 2.604 RESID 101 (S): H 8.978 8.978 9.146 -0.168 RESID 102 (A): N 123.086 123.086 125.664 -2.578 RESID 102 (A): HA 3.920 3.920 4.072 -0.152 RESID 102 (A): CA 55.987 55.987 55.557 0.430 RESID 102 (A): CB 18.036 18.036 18.320 -0.284 RESID 102 (A): H 9.212 9.212 8.784 0.428 RESID 103 (A): N 118.515 118.515 119.750 -1.235 RESID 103 (A): HA 4.066 4.066 4.042 0.024 RESID 103 (A): CA 55.277 55.277 54.810 0.467 RESID 103 (A): CB 18.403 18.403 18.256 0.147 RESID 103 (A): H 8.234 8.234 8.599 -0.365 RESID 104 (E): N 120.368 120.368 118.894 1.474 RESID 104 (E): HA 4.052 4.052 4.107 -0.055 RESID 104 (E): CA 59.617 59.617 58.904 0.713 RESID 104 (E): CB 29.263 29.263 29.645 -0.382 RESID 104 (E): H 7.863 7.863 7.481 0.382 RESID 105 (L): N 121.416 121.416 120.944 0.472 RESID 105 (L): HA 4.187 4.187 4.071 0.116 RESID 105 (L): CA 58.561 58.561 57.272 1.289 RESID 105 (L): CB 42.122 42.122 42.007 0.115 RESID 105 (L): H 8.502 8.502 8.321 0.181 RESID 106 (R): N 118.344 118.344 118.525 -0.181 RESID 106 (R): HA 3.710 3.710 3.839 -0.129 RESID 106 (R): CA 60.063 60.063 60.540 -0.477 RESID 106 (R): CB 30.399 30.399 29.913 0.486 RESID 106 (R): H 8.691 8.691 8.311 0.380 RESID 107 (H): N 119.487 119.487 117.842 1.645 RESID 107 (H): HA 4.307 4.307 4.410 -0.103 RESID 107 (H): CA 60.105 60.105 58.584 1.521 RESID 107 (H): CB 30.761 30.761 29.579 1.182 RESID 107 (H): H 7.960 7.960 8.236 -0.276 RESID 108 (V): N 119.546 119.546 120.221 -0.675 RESID 108 (V): HA 3.513 3.513 3.563 -0.050 RESID 108 (V): CA 66.746 66.746 66.143 0.603 RESID 108 (V): CB 31.783 31.783 31.558 0.225 RESID 108 (V): H 7.896 7.896 7.418 0.478 RESID 109 (M): N 115.613 115.613 117.143 -1.530 RESID 109 (M): HA 4.359 4.359 4.125 0.234 RESID 109 (M): CA 57.020 57.020 58.146 -1.126 RESID 109 (M): CB 29.108 29.108 32.055 -2.947 RESID 109 (M): H 8.348 8.348 8.484 -0.136 RESID 110 (T): N 116.414 116.414 113.878 2.536 RESID 110 (T): HA 4.115 4.115 4.110 0.005 RESID 110 (T): CA 66.511 66.511 66.144 0.367 RESID 110 (T): CB 68.667 68.667 68.562 0.105 RESID 110 (T): H 8.318 8.318 7.533 0.785 RESID 111 (N): N 123.002 123.002 118.997 4.005 RESID 111 (N): HA 4.476 4.476 4.646 -0.170 RESID 111 (N): CA 55.892 55.892 54.132 1.760 RESID 111 (N): CB 38.279 38.279 38.312 -0.033 RESID 111 (N): H 7.792 7.792 7.381 0.411 RESID 112 (L): N 119.010 119.010 119.507 -0.497 RESID 112 (L): HA 4.331 4.331 4.460 -0.129 RESID 112 (L): CA 55.619 55.619 53.890 1.729 RESID 112 (L): CB 42.190 42.190 42.050 0.140 RESID 112 (L): H 7.788 7.788 7.595 0.194 RESID 113 (G): N 106.844 106.844 108.229 -1.385 RESID 113 (G): CA 45.330 45.330 45.971 -0.640 RESID 113 (G): H 7.816 7.816 7.550 0.266 RESID 114 (E): N 120.325 120.325 125.807 -5.482 RESID 114 (E): HA 4.454 4.454 4.242 0.212 RESID 114 (E): CA 55.014 55.014 55.944 -0.930 RESID 114 (E): CB 30.494 30.494 29.279 1.215 RESID 114 (E): H 7.888 7.888 8.019 -0.131 RESID 115 (K): N 125.103 125.103 125.700 -0.597 RESID 115 (K): HA 4.401 4.401 4.220 0.181 RESID 115 (K): CA 55.500 55.500 56.306 -0.806 RESID 115 (K): CB 31.970 31.970 32.063 -0.093 RESID 115 (K): H 8.576 8.576 8.272 0.304 RESID 116 (L): N 124.861 124.861 126.793 -1.932 RESID 116 (L): HA 4.759 4.759 4.550 0.209 RESID 116 (L): CA 54.130 54.130 53.729 0.401 RESID 116 (L): CB 44.629 44.629 43.091 1.538 RESID 116 (L): H 8.002 8.002 8.221 -0.219 RESID 117 (T): N 114.594 114.594 112.402 2.192 RESID 117 (T): HA 4.601 4.601 4.296 0.305 RESID 117 (T): CA 60.777 60.777 61.150 -0.373 RESID 117 (T): CB 71.180 71.180 70.300 0.880 RESID 117 (T): H 9.238 9.238 9.171 0.067 RESID 118 (D): N 121.017 121.017 121.243 -0.226 RESID 118 (D): HA 4.216 4.216 4.317 -0.101 RESID 118 (D): CA 58.138 58.138 58.084 0.054 RESID 118 (D): CB 39.658 39.658 40.727 -1.069 RESID 118 (D): H 8.854 8.854 8.828 0.026 RESID 119 (E): N 119.262 119.262 117.811 1.451 RESID 119 (E): HA 4.113 4.113 4.093 0.020 RESID 119 (E): CA 59.919 59.919 59.616 0.303 RESID 119 (E): CB 29.132 29.132 29.166 -0.034 RESID 119 (E): H 8.629 8.629 8.908 -0.279 RESID 120 (E): N 118.567 118.567 119.687 -1.120 RESID 120 (E): HA 4.074 4.074 4.068 0.006 RESID 120 (E): CA 59.391 59.391 59.316 0.075 RESID 120 (E): CB 30.211 30.211 29.672 0.539 RESID 120 (E): H 8.097 8.097 7.537 0.560 RESID 121 (V): N 120.686 120.686 120.252 0.434 RESID 121 (V): HA 3.465 3.465 3.596 -0.131 RESID 121 (V): CA 66.809 66.809 66.607 0.202 RESID 121 (V): CB 31.587 31.587 31.662 -0.075 RESID 121 (V): H 7.969 7.969 8.058 -0.089 RESID 122 (D): N 119.330 119.330 120.659 -1.329 RESID 122 (D): HA 4.348 4.348 4.284 0.064 RESID 122 (D): CA 57.868 57.868 57.867 0.000 RESID 122 (D): CB 40.541 40.541 40.825 -0.284 RESID 122 (D): H 7.972 7.972 8.428 -0.456 RESID 123 (E): N 119.682 119.682 119.551 0.131 RESID 123 (E): HA 3.975 3.975 4.018 -0.043 RESID 123 (E): CA 59.521 59.521 59.121 0.400 RESID 123 (E): CB 29.566 29.566 29.676 -0.110 RESID 123 (E): H 8.016 8.016 8.089 -0.073 RESID 124 (M): N 119.466 119.466 118.418 1.048 RESID 124 (M): HA 4.123 4.123 4.067 0.056 RESID 124 (M): CA 60.111 60.111 59.769 0.342 RESID 124 (M): CB 33.358 33.358 32.913 0.445 RESID 124 (M): H 7.825 7.825 7.881 -0.056 RESID 125 (I): N 119.195 119.195 117.117 2.078 RESID 125 (I): HA 3.821 3.821 3.787 0.034 RESID 125 (I): CA 63.732 63.732 63.990 -0.258 RESID 125 (I): CB 36.277 36.277 37.208 -0.931 RESID 125 (I): H 7.952 7.952 8.009 -0.057 RESID 126 (R): N 118.673 118.673 119.667 -0.994 RESID 126 (R): HA 4.063 4.063 3.967 0.096 RESID 126 (R): CA 59.825 59.825 59.154 0.671 RESID 126 (R): CB 30.427 30.427 30.366 0.061 RESID 126 (R): H 8.492 8.492 8.120 0.372 RESID 127 (E): N 116.432 116.432 116.704 -0.272 RESID 127 (E): HA 4.036 4.036 4.217 -0.181 RESID 127 (E): CA 58.676 58.676 57.995 0.680 RESID 127 (E): CB 29.842 29.842 29.947 -0.105 RESID 127 (E): H 7.944 7.944 7.778 0.166 RESID 128 (A): N 118.021 118.021 118.867 -0.846 RESID 128 (A): HA 4.466 4.466 4.360 0.106 RESID 128 (A): CA 51.798 51.798 51.943 -0.145 RESID 128 (A): CB 22.115 22.115 19.669 2.446 RESID 128 (A): H 7.195 7.195 7.212 -0.017 RESID 129 (D): N 117.984 117.984 118.711 -0.727 RESID 129 (D): HA 4.494 4.494 4.942 -0.448 RESID 129 (D): CA 54.472 54.472 53.700 0.772 RESID 129 (D): CB 40.753 40.753 41.521 -0.768 RESID 129 (D): H 8.024 8.024 7.597 0.427 RESID 130 (I): N 127.861 127.861 125.844 2.017 RESID 130 (I): HA 3.918 3.918 4.251 -0.333 RESID 130 (I): CA 63.240 63.240 61.650 1.590 RESID 130 (I): CB 38.809 38.809 38.647 0.162 RESID 130 (I): H 8.302 8.302 9.391 -1.089 RESID 131 (D): N 116.838 116.838 120.963 -4.125 RESID 131 (D): HA 4.541 4.541 4.580 -0.039 RESID 131 (D): CA 54.045 54.045 54.348 -0.303 RESID 131 (D): CB 39.947 39.947 41.202 -1.255 RESID 131 (D): H 8.350 8.350 8.919 -0.569 RESID 132 (G): N 108.737 108.737 109.362 -0.625 RESID 132 (G): CA 47.528 47.528 45.565 1.963 RESID 132 (G): H 7.634 7.634 8.570 -0.936 RESID 133 (D): N 120.912 120.912 119.092 1.820 RESID 133 (D): HA 4.486 4.486 4.665 -0.179 RESID 133 (D): CA 53.799 53.799 53.477 0.322 RESID 133 (D): CB 40.223 40.223 42.230 -2.007 RESID 133 (D): H 8.390 8.390 8.528 -0.138 RESID 134 (G): N 112.792 112.792 110.048 2.744 RESID 134 (G): CA 45.957 45.957 45.280 0.677 RESID 134 (G): H 10.276 10.276 9.006 1.270 RESID 135 (Q): N 115.190 115.190 119.223 -4.033 RESID 135 (Q): HA 4.960 4.960 4.743 0.217 RESID 135 (Q): CA 53.311 53.311 54.136 -0.825 RESID 135 (Q): CB 32.662 32.662 32.015 0.647 RESID 135 (Q): H 7.993 7.993 8.028 -0.035 RESID 136 (V): N 125.623 125.623 116.681 8.942 RESID 136 (V): HA 5.230 5.230 4.865 0.365 RESID 136 (V): CA 61.782 61.782 60.738 1.044 RESID 136 (V): CB 33.899 33.899 33.008 0.891 RESID 136 (V): H 9.081 9.081 8.057 1.024 RESID 137 (N): N 129.390 129.390 124.880 4.510 RESID 137 (N): HA 5.331 5.331 5.072 0.259 RESID 137 (N): CA 51.131 51.131 50.612 0.519 RESID 137 (N): CB 38.423 38.423 39.774 -1.351 RESID 137 (N): H 9.602 9.602 8.274 1.328 RESID 138 (Y): N 118.471 118.471 120.328 -1.857 RESID 138 (Y): HA 3.400 3.400 2.976 0.424 RESID 138 (Y): CA 62.542 62.542 63.081 -0.540 RESID 138 (Y): CB 37.957 37.957 38.323 -0.366 RESID 138 (Y): H 8.361 8.361 8.556 -0.195 RESID 139 (E): N 118.571 118.571 117.969 0.602 RESID 139 (E): HA 3.634 3.634 3.850 -0.216 RESID 139 (E): CA 60.285 60.285 59.674 0.611 RESID 139 (E): CB 28.798 28.798 28.833 -0.035 RESID 139 (E): H 8.061 8.061 8.188 -0.127 RESID 140 (E): N 119.901 119.901 120.394 -0.493 RESID 140 (E): HA 3.882 3.882 3.982 -0.100 RESID 140 (E): CA 58.783 58.783 59.103 -0.320 RESID 140 (E): CB 29.693 29.693 29.617 0.076 RESID 140 (E): H 8.699 8.699 8.631 0.068 RESID 141 (F): N 123.530 123.530 121.367 2.163 RESID 141 (F): HA 3.555 3.555 4.096 -0.541 RESID 141 (F): CA 61.934 61.934 61.931 0.003 RESID 141 (F): CB 40.046 40.046 38.992 1.054 RESID 141 (F): H 8.604 8.604 8.672 -0.068 RESID 142 (V): N 119.574 119.574 119.181 0.393 RESID 142 (V): HA 3.039 3.039 3.453 -0.414 RESID 142 (V): CA 67.003 67.003 66.354 0.649 RESID 142 (V): CB 31.519 31.519 31.367 0.152 RESID 142 (V): H 8.728 8.728 7.959 0.769 RESID 143 (Q): N 118.463 118.463 118.827 -0.364 RESID 143 (Q): HA 3.836 3.836 3.911 -0.075 RESID 143 (Q): CA 58.888 58.888 58.803 0.085 RESID 143 (Q): CB 28.024 28.024 28.959 -0.935 RESID 143 (Q): H 7.528 7.528 8.088 -0.560 RESID 144 (M): N 117.042 117.042 117.722 -0.680 RESID 144 (M): HA 4.188 4.188 4.093 0.095 RESID 144 (M): CA 56.830 56.830 58.141 -1.311 RESID 144 (M): CB 31.919 31.919 32.782 -0.863 RESID 144 (M): H 7.299 7.299 7.990 -0.691 RESID 145 (M): N 115.614 115.614 117.227 -1.613 RESID 145 (M): HA 4.297 4.297 4.191 0.106 RESID 145 (M): CA 55.443 55.443 58.438 -2.995 RESID 145 (M): CB 33.556 33.556 33.182 0.374 RESID 145 (M): H 7.727 7.727 7.545 0.182 RESID 146 (T): N 110.331 110.331 116.386 -6.055 RESID 146 (T): HA 4.283 4.283 4.344 -0.061 RESID 146 (T): CA 62.323 62.323 61.894 0.430 RESID 146 (T): CB 70.214 70.214 66.961 3.253 RESID 146 (T): H 7.591 7.591 7.968 -0.377 RESID 147 (A): N 126.381 126.381 125.344 1.037 RESID 147 (A): HA 4.319 4.319 4.438 -0.119 RESID 147 (A): CA 52.896 52.896 51.436 1.460 RESID 147 (A): CB 19.066 19.066 18.287 0.779 RESID 147 (A): H 7.564 7.564 7.654 -0.090 N HA C CA CB H RESID 84 (E): 2.361 -0.011 ----- -0.149 1.010 -1.133 RESID 85 (I): 2.383 0.003 ----- 0.351 -0.267 -0.126 RESID 86 (R): 2.018 0.003 ----- 0.190 -0.637 0.285 RESID 87 (E): -0.804 -0.087 ----- 0.432 -0.238 -0.153 RESID 88 (A): -1.188 0.469 ----- 0.489 -0.137 -0.274 RESID 89 (F): -0.416 -0.386 ----- 1.565 0.190 0.778 RESID 90 (R): -3.014 0.015 ----- 0.541 1.121 0.388 RESID 91 (V): 0.270 -0.216 ----- 0.289 -0.418 -0.035 RESID 92 (F): -1.576 -0.095 ----- 1.908 2.788 -0.615 RESID 93 (D): -3.054 -0.128 ----- -0.263 -0.169 0.006 RESID 94 (K): 2.344 -0.061 ----- 0.219 0.175 -0.125 RESID 95 (D): -3.432 0.138 ----- -1.846 -1.446 -0.187 RESID 96 (G): 0.248 ----- ----- 1.948 ----- -0.567 RESID 97 (N): 1.333 -0.172 ----- 0.609 -1.659 -0.576 RESID 98 (G): 4.056 ----- ----- -0.616 ----- 1.470 RESID 99 (Y): -2.464 -0.075 ----- -0.797 1.411 -0.773 RESID 100 (I): 0.209 0.486 ----- -0.599 1.463 1.242 RESID 101 (S): -1.007 0.278 ----- -2.126 2.604 -0.168 RESID 102 (A): -2.578 -0.152 ----- 0.430 -0.284 0.428 RESID 103 (A): -1.235 0.024 ----- 0.467 0.147 -0.365 RESID 104 (E): 1.474 -0.055 ----- 0.713 -0.382 0.382 RESID 105 (L): 0.472 0.116 ----- 1.289 0.115 0.181 RESID 106 (R): -0.181 -0.129 ----- -0.477 0.486 0.380 RESID 107 (H): 1.645 -0.103 ----- 1.521 1.182 -0.276 RESID 108 (V): -0.675 -0.050 ----- 0.603 0.225 0.478 RESID 109 (M): -1.530 0.234 ----- -1.126 -2.947 -0.136 RESID 110 (T): 2.536 0.005 ----- 0.367 0.105 0.785 RESID 111 (N): 4.005 -0.170 ----- 1.760 -0.033 0.411 RESID 112 (L): -0.497 -0.129 ----- 1.729 0.140 0.194 RESID 113 (G): -1.385 ----- ----- -0.640 ----- 0.266 RESID 114 (E): -5.482 0.212 ----- -0.930 1.215 -0.131 RESID 115 (K): -0.597 0.181 ----- -0.806 -0.093 0.304 RESID 116 (L): -1.932 0.209 ----- 0.401 1.538 -0.219 RESID 117 (T): 2.192 0.305 ----- -0.373 0.880 0.067 RESID 118 (D): -0.226 -0.101 ----- 0.054 -1.069 0.026 RESID 119 (E): 1.451 0.020 ----- 0.303 -0.034 -0.279 RESID 120 (E): -1.120 0.006 ----- 0.075 0.539 0.560 RESID 121 (V): 0.434 -0.131 ----- 0.202 -0.075 -0.089 RESID 122 (D): -1.329 0.064 ----- 0.000 -0.284 -0.456 RESID 123 (E): 0.131 -0.043 ----- 0.400 -0.110 -0.073 RESID 124 (M): 1.048 0.056 ----- 0.342 0.445 -0.056 RESID 125 (I): 2.078 0.034 ----- -0.258 -0.931 -0.057 RESID 126 (R): -0.994 0.096 ----- 0.671 0.061 0.372 RESID 127 (E): -0.272 -0.181 ----- 0.680 -0.105 0.166 RESID 128 (A): -0.846 0.106 ----- -0.145 2.446 -0.017 RESID 129 (D): -0.727 -0.448 ----- 0.772 -0.768 0.427 RESID 130 (I): 2.017 -0.333 ----- 1.590 0.162 -1.089 RESID 131 (D): -4.125 -0.039 ----- -0.303 -1.255 -0.569 RESID 132 (G): -0.625 ----- ----- 1.963 ----- -0.936 RESID 133 (D): 1.820 -0.179 ----- 0.322 -2.007 -0.138 RESID 134 (G): 2.744 ----- ----- 0.677 ----- 1.270 RESID 135 (Q): -4.033 0.217 ----- -0.825 0.647 -0.035 RESID 136 (V): 8.942 0.365 ----- 1.044 0.891 1.024 RESID 137 (N): 4.510 0.259 ----- 0.519 -1.351 1.328 RESID 138 (Y): -1.857 0.424 ----- -0.540 -0.366 -0.195 RESID 139 (E): 0.602 -0.216 ----- 0.611 -0.035 -0.127 RESID 140 (E): -0.493 -0.100 ----- -0.320 0.076 0.068 RESID 141 (F): 2.163 -0.541 ----- 0.003 1.054 -0.068 RESID 142 (V): 0.393 -0.414 ----- 0.649 0.152 0.769 RESID 143 (Q): -0.364 -0.075 ----- 0.085 -0.935 -0.560 RESID 144 (M): -0.680 0.095 ----- -1.311 -0.863 -0.691 RESID 145 (M): -1.613 0.106 ----- -2.995 0.374 0.182 RESID 146 (T): -6.055 -0.061 ----- 0.430 3.253 -0.377 RESID 147 (A): 1.037 -0.119 ----- 1.460 0.779 -0.090 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 65 Average Difference: 0.052 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 70 Average Difference: -0.034 +/- 0.243 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: 0.970 ppm Count: 65 Average Difference: -0.201 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 60 Average Difference: -0.137 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 65 Average Difference: -0.033 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 120.752 -1.058 RESID 83 (E): HA 4.059 4.059 3.996 0.063 RESID 83 (E): CA 59.784 59.784 59.948 -0.164 RESID 83 (E): CB 29.191 29.191 29.616 -0.425 RESID 83 (E): H 8.307 8.307 8.522 -0.215 RESID 84 (E): N 120.715 120.715 120.298 0.417 RESID 84 (E): HA 4.064 4.064 4.114 -0.050 RESID 84 (E): CA 59.505 59.505 59.513 -0.008 RESID 84 (E): CB 30.028 30.028 28.952 1.076 RESID 84 (E): H 7.675 7.675 8.691 -1.016 RESID 85 (I): N 121.349 121.349 118.916 2.433 RESID 85 (I): HA 3.866 3.866 3.819 0.047 RESID 85 (I): CA 65.483 65.483 64.597 0.885 RESID 85 (I): CB 37.465 37.465 37.441 0.025 RESID 85 (I): H 7.940 7.940 7.996 -0.056 RESID 86 (R): N 122.126 122.126 120.460 1.666 RESID 86 (R): HA 4.223 4.223 4.115 0.108 RESID 86 (R): CA 60.172 60.172 59.956 0.216 RESID 86 (R): CB 29.624 29.624 30.163 -0.539 RESID 86 (R): H 8.535 8.535 8.229 0.306 RESID 87 (E): N 118.362 118.362 119.314 -0.952 RESID 87 (E): HA 4.067 4.067 4.065 0.002 RESID 87 (E): CA 59.261 59.261 59.317 -0.056 RESID 87 (E): CB 29.515 29.515 29.566 -0.051 RESID 87 (E): H 8.232 8.232 8.580 -0.348 RESID 88 (A): N 121.569 121.569 122.341 -0.772 RESID 88 (A): HA 4.205 4.205 3.610 0.595 RESID 88 (A): CA 55.505 55.505 54.777 0.728 RESID 88 (A): CB 17.919 17.919 17.854 0.065 RESID 88 (A): H 8.011 8.011 8.010 0.001 RESID 89 (F): N 119.066 119.066 119.531 -0.465 RESID 89 (F): HA 3.295 3.295 3.473 -0.178 RESID 89 (F): CA 62.428 62.428 61.033 1.395 RESID 89 (F): CB 39.058 39.058 38.836 0.222 RESID 89 (F): H 8.682 8.682 8.029 0.653 RESID 90 (R): N 115.506 115.506 119.155 -3.649 RESID 90 (R): HA 3.894 3.894 3.886 0.008 RESID 90 (R): CA 58.779 58.779 58.675 0.104 RESID 90 (R): CB 30.526 30.526 29.552 0.974 RESID 90 (R): H 7.803 7.803 7.605 0.198 RESID 91 (V): N 118.528 118.528 118.830 -0.302 RESID 91 (V): HA 3.498 3.498 3.767 -0.269 RESID 91 (V): CA 65.886 65.886 65.969 -0.083 RESID 91 (V): CB 31.135 31.135 31.552 -0.417 RESID 91 (V): H 7.457 7.457 7.913 -0.456 RESID 92 (F): N 114.999 114.999 118.047 -3.048 RESID 92 (F): HA 4.182 4.182 4.354 -0.172 RESID 92 (F): CA 60.728 60.728 58.008 2.720 RESID 92 (F): CB 41.596 41.596 38.601 2.995 RESID 92 (F): H 7.119 7.119 7.923 -0.804 RESID 93 (D): N 116.105 116.105 119.781 -3.676 RESID 93 (D): HA 4.609 4.609 4.858 -0.249 RESID 93 (D): CA 52.575 52.575 53.073 -0.498 RESID 93 (D): CB 38.699 38.699 39.311 -0.612 RESID 93 (D): H 7.966 7.966 8.058 -0.092 RESID 94 (K): N 126.306 126.306 126.083 0.223 RESID 94 (K): HA 3.956 3.956 4.205 -0.249 RESID 94 (K): CA 59.124 59.124 58.108 1.016 RESID 94 (K): CB 32.783 32.783 32.626 0.157 RESID 94 (K): H 7.912 7.912 8.038 -0.126 RESID 95 (D): N 114.408 114.408 118.186 -3.778 RESID 95 (D): HA 4.574 4.574 4.496 0.078 RESID 95 (D): CA 53.094 53.094 54.777 -1.683 RESID 95 (D): CB 39.625 39.625 41.493 -1.868 RESID 95 (D): H 8.210 8.210 8.275 -0.065 RESID 96 (G): N 109.216 109.216 109.913 -0.697 RESID 96 (G): CA 47.204 47.204 45.221 1.984 RESID 96 (G): H 7.789 7.789 8.756 -0.967 RESID 97 (N): N 119.756 119.756 118.227 1.529 RESID 97 (N): HA 4.670 4.670 4.762 -0.092 RESID 97 (N): CA 52.817 52.817 52.437 0.380 RESID 97 (N): CB 38.260 38.260 39.572 -1.312 RESID 97 (N): H 8.376 8.376 8.117 0.259 RESID 98 (G): N 112.788 112.788 108.568 4.220 RESID 98 (G): CA 45.075 45.075 45.636 -0.561 RESID 98 (G): H 10.652 10.652 8.975 1.677 RESID 99 (Y): N 116.107 116.107 117.276 -1.169 RESID 99 (Y): HA 5.061 5.061 5.057 0.004 RESID 99 (Y): CA 56.262 56.262 56.521 -0.259 RESID 99 (Y): CB 43.007 43.007 41.544 1.463 RESID 99 (Y): H 7.674 7.674 8.259 -0.585 RESID 100 (I): N 127.280 127.280 125.218 2.062 RESID 100 (I): HA 4.720 4.720 4.043 0.677 RESID 100 (I): CA 61.231 61.231 61.771 -0.540 RESID 100 (I): CB 39.342 39.342 37.285 2.057 RESID 100 (I): H 10.172 10.172 8.882 1.290 RESID 101 (S): N 123.721 123.721 123.384 0.337 RESID 101 (S): HA 4.959 4.959 4.650 0.309 RESID 101 (S): CA 55.629 55.629 56.655 -1.026 RESID 101 (S): CB 66.984 66.984 65.004 1.980 RESID 101 (S): H 8.978 8.978 8.818 0.160 RESID 102 (A): N 123.086 123.086 125.994 -2.908 RESID 102 (A): HA 3.920 3.920 4.047 -0.127 RESID 102 (A): CA 55.987 55.987 55.202 0.785 RESID 102 (A): CB 18.036 18.036 18.536 -0.500 RESID 102 (A): H 9.212 9.212 9.097 0.115 RESID 103 (A): N 118.515 118.515 120.534 -2.019 RESID 103 (A): HA 4.066 4.066 4.172 -0.106 RESID 103 (A): CA 55.277 55.277 54.487 0.790 RESID 103 (A): CB 18.403 18.403 18.262 0.140 RESID 103 (A): H 8.234 8.234 7.698 0.536 RESID 104 (E): N 120.368 120.368 117.498 2.870 RESID 104 (E): HA 4.052 4.052 4.114 -0.062 RESID 104 (E): CA 59.617 59.617 58.399 1.218 RESID 104 (E): CB 29.263 29.263 29.523 -0.260 RESID 104 (E): H 7.863 7.863 8.089 -0.226 RESID 105 (L): N 121.416 121.416 121.271 0.145 RESID 105 (L): HA 4.187 4.187 4.078 0.109 RESID 105 (L): CA 58.561 58.561 57.120 1.441 RESID 105 (L): CB 42.122 42.122 42.202 -0.080 RESID 105 (L): H 8.502 8.502 8.757 -0.255 RESID 106 (R): N 118.344 118.344 116.771 1.573 RESID 106 (R): HA 3.710 3.710 4.118 -0.408 RESID 106 (R): CA 60.063 60.063 57.663 2.400 RESID 106 (R): CB 30.399 30.399 29.930 0.469 RESID 106 (R): H 8.691 8.691 7.732 0.959 RESID 107 (H): N 119.487 119.487 117.529 1.958 RESID 107 (H): HA 4.307 4.307 4.834 -0.527 RESID 107 (H): CA 60.105 60.105 55.857 4.248 RESID 107 (H): CB 30.761 30.761 31.210 -0.449 RESID 107 (H): H 7.960 7.960 7.798 0.162 RESID 108 (V): N 119.546 119.546 120.220 -0.674 RESID 108 (V): HA 3.513 3.513 3.804 -0.291 RESID 108 (V): CA 66.746 66.746 64.306 2.440 RESID 108 (V): CB 31.783 31.783 32.718 -0.934 RESID 108 (V): H 7.896 7.896 7.642 0.254 RESID 109 (M): N 115.613 115.613 118.664 -3.051 RESID 109 (M): HA 4.359 4.359 4.128 0.231 RESID 109 (M): CA 57.020 57.020 57.831 -0.811 RESID 109 (M): CB 29.108 29.108 31.828 -2.720 RESID 109 (M): H 8.348 8.348 7.588 0.760 RESID 110 (T): N 116.414 116.414 111.750 4.664 RESID 110 (T): HA 4.115 4.115 4.074 0.041 RESID 110 (T): CA 66.511 66.511 65.018 1.493 RESID 110 (T): CB 68.667 68.667 68.154 0.513 RESID 110 (T): H 8.318 8.318 7.880 0.438 RESID 111 (N): N 123.002 123.002 120.122 2.880 RESID 111 (N): HA 4.476 4.476 4.449 0.026 RESID 111 (N): CA 55.892 55.892 54.847 1.044 RESID 111 (N): CB 38.279 38.279 37.950 0.329 RESID 111 (N): H 7.792 7.792 7.951 -0.159 RESID 112 (L): N 119.010 119.010 118.974 0.036 RESID 112 (L): HA 4.331 4.331 4.134 0.197 RESID 112 (L): CA 55.619 55.619 56.064 -0.445 RESID 112 (L): CB 42.190 42.190 42.364 -0.174 RESID 112 (L): H 7.788 7.788 7.541 0.247 RESID 113 (G): N 106.844 106.844 104.605 2.239 RESID 113 (G): CA 45.330 45.330 44.910 0.420 RESID 113 (G): H 7.816 7.816 7.563 0.253 RESID 114 (E): N 120.325 120.325 124.419 -4.094 RESID 114 (E): HA 4.454 4.454 4.201 0.253 RESID 114 (E): CA 55.014 55.014 56.135 -1.121 RESID 114 (E): CB 30.494 30.494 28.863 1.631 RESID 114 (E): H 7.888 7.888 8.353 -0.465 RESID 115 (K): N 125.103 125.103 125.995 -0.892 RESID 115 (K): HA 4.401 4.401 4.364 0.037 RESID 115 (K): CA 55.500 55.500 55.974 -0.474 RESID 115 (K): CB 31.970 31.970 31.573 0.397 RESID 115 (K): H 8.576 8.576 8.285 0.291 RESID 116 (L): N 124.861 124.861 125.073 -0.212 RESID 116 (L): HA 4.759 4.759 4.662 0.097 RESID 116 (L): CA 54.130 54.130 53.712 0.418 RESID 116 (L): CB 44.629 44.629 43.406 1.224 RESID 116 (L): H 8.002 8.002 7.801 0.201 RESID 117 (T): N 114.594 114.594 112.712 1.882 RESID 117 (T): HA 4.601 4.601 4.481 0.120 RESID 117 (T): CA 60.777 60.777 60.554 0.223 RESID 117 (T): CB 71.180 71.180 70.808 0.371 RESID 117 (T): H 9.238 9.238 9.473 -0.234 RESID 118 (D): N 121.017 121.017 120.769 0.248 RESID 118 (D): HA 4.216 4.216 4.281 -0.065 RESID 118 (D): CA 58.138 58.138 58.595 -0.457 RESID 118 (D): CB 39.658 39.658 40.925 -1.267 RESID 118 (D): H 8.854 8.854 8.783 0.071 RESID 119 (E): N 119.262 119.262 118.147 1.115 RESID 119 (E): HA 4.113 4.113 4.083 0.030 RESID 119 (E): CA 59.919 59.919 59.605 0.314 RESID 119 (E): CB 29.132 29.132 29.405 -0.273 RESID 119 (E): H 8.629 8.629 8.771 -0.142 RESID 120 (E): N 118.567 118.567 119.881 -1.314 RESID 120 (E): HA 4.074 4.074 4.083 -0.009 RESID 120 (E): CA 59.391 59.391 59.281 0.110 RESID 120 (E): CB 30.211 30.211 29.682 0.529 RESID 120 (E): H 8.097 8.097 7.559 0.538 RESID 121 (V): N 120.686 120.686 119.855 0.831 RESID 121 (V): HA 3.465 3.465 3.644 -0.179 RESID 121 (V): CA 66.809 66.809 66.913 -0.104 RESID 121 (V): CB 31.587 31.587 31.606 -0.019 RESID 121 (V): H 7.969 7.969 8.380 -0.411 RESID 122 (D): N 119.330 119.330 119.880 -0.550 RESID 122 (D): HA 4.348 4.348 4.300 0.048 RESID 122 (D): CA 57.868 57.868 57.899 -0.031 RESID 122 (D): CB 40.541 40.541 41.014 -0.473 RESID 122 (D): H 7.972 7.972 8.178 -0.206 RESID 123 (E): N 119.682 119.682 119.519 0.163 RESID 123 (E): HA 3.975 3.975 3.985 -0.010 RESID 123 (E): CA 59.521 59.521 59.116 0.405 RESID 123 (E): CB 29.566 29.566 29.636 -0.070 RESID 123 (E): H 8.016 8.016 8.009 0.007 RESID 124 (M): N 119.466 119.466 119.049 0.417 RESID 124 (M): HA 4.123 4.123 4.116 0.007 RESID 124 (M): CA 60.111 60.111 59.443 0.668 RESID 124 (M): CB 33.358 33.358 32.790 0.568 RESID 124 (M): H 7.825 7.825 7.824 0.001 RESID 125 (I): N 119.195 119.195 118.444 0.751 RESID 125 (I): HA 3.821 3.821 3.927 -0.106 RESID 125 (I): CA 63.732 63.732 61.681 2.051 RESID 125 (I): CB 36.277 36.277 37.012 -0.735 RESID 125 (I): H 7.952 7.952 8.055 -0.103 RESID 126 (R): N 118.673 118.673 120.062 -1.389 RESID 126 (R): HA 4.063 4.063 4.015 0.048 RESID 126 (R): CA 59.825 59.825 59.646 0.179 RESID 126 (R): CB 30.427 30.427 30.233 0.194 RESID 126 (R): H 8.492 8.492 8.055 0.437 RESID 127 (E): N 116.432 116.432 116.620 -0.188 RESID 127 (E): HA 4.036 4.036 4.261 -0.225 RESID 127 (E): CA 58.676 58.676 57.643 1.033 RESID 127 (E): CB 29.842 29.842 30.230 -0.388 RESID 127 (E): H 7.944 7.944 7.631 0.313 RESID 128 (A): N 118.021 118.021 119.944 -1.923 RESID 128 (A): HA 4.466 4.466 4.335 0.131 RESID 128 (A): CA 51.798 51.798 52.691 -0.893 RESID 128 (A): CB 22.115 22.115 20.021 2.094 RESID 128 (A): H 7.195 7.195 7.196 -0.001 RESID 129 (D): N 117.984 117.984 119.618 -1.634 RESID 129 (D): HA 4.494 4.494 4.779 -0.285 RESID 129 (D): CA 54.472 54.472 54.642 -0.169 RESID 129 (D): CB 40.753 40.753 40.593 0.160 RESID 129 (D): H 8.024 8.024 8.221 -0.197 RESID 130 (I): N 127.861 127.861 125.075 2.786 RESID 130 (I): HA 3.918 3.918 4.115 -0.197 RESID 130 (I): CA 63.240 63.240 62.025 1.215 RESID 130 (I): CB 38.809 38.809 38.558 0.251 RESID 130 (I): H 8.302 8.302 9.230 -0.928 RESID 131 (D): N 116.838 116.838 120.391 -3.553 RESID 131 (D): HA 4.541 4.541 4.509 0.032 RESID 131 (D): CA 54.045 54.045 54.692 -0.647 RESID 131 (D): CB 39.947 39.947 40.911 -0.964 RESID 131 (D): H 8.350 8.350 8.576 -0.226 RESID 132 (G): N 108.737 108.737 108.060 0.677 RESID 132 (G): CA 47.528 47.528 45.380 2.148 RESID 132 (G): H 7.634 7.634 8.352 -0.718 RESID 133 (D): N 120.912 120.912 120.299 0.613 RESID 133 (D): HA 4.486 4.486 4.545 -0.059 RESID 133 (D): CA 53.799 53.799 53.973 -0.174 RESID 133 (D): CB 40.223 40.223 41.721 -1.498 RESID 133 (D): H 8.390 8.390 8.541 -0.151 RESID 134 (G): N 112.792 112.792 109.955 2.837 RESID 134 (G): CA 45.957 45.957 45.060 0.897 RESID 134 (G): H 10.276 10.276 9.104 1.172 RESID 135 (Q): N 115.190 115.190 117.925 -2.735 RESID 135 (Q): HA 4.960 4.960 4.860 0.100 RESID 135 (Q): CA 53.311 53.311 53.793 -0.482 RESID 135 (Q): CB 32.662 32.662 33.274 -0.612 RESID 135 (Q): H 7.993 7.993 8.037 -0.044 RESID 136 (V): N 125.623 125.623 121.231 4.392 RESID 136 (V): HA 5.230 5.230 4.506 0.724 RESID 136 (V): CA 61.782 61.782 61.644 0.138 RESID 136 (V): CB 33.899 33.899 31.200 2.699 RESID 136 (V): H 9.081 9.081 8.677 0.404 RESID 137 (N): N 129.390 129.390 125.650 3.740 RESID 137 (N): HA 5.331 5.331 5.193 0.138 RESID 137 (N): CA 51.131 51.131 51.242 -0.112 RESID 137 (N): CB 38.423 38.423 40.138 -1.715 RESID 137 (N): H 9.602 9.602 8.246 1.356 RESID 138 (Y): N 118.471 118.471 121.131 -2.660 RESID 138 (Y): HA 3.400 3.400 3.146 0.254 RESID 138 (Y): CA 62.542 62.542 63.652 -1.110 RESID 138 (Y): CB 37.957 37.957 38.359 -0.402 RESID 138 (Y): H 8.361 8.361 8.916 -0.555 RESID 139 (E): N 118.571 118.571 117.984 0.587 RESID 139 (E): HA 3.634 3.634 3.915 -0.281 RESID 139 (E): CA 60.285 60.285 60.373 -0.088 RESID 139 (E): CB 28.798 28.798 28.894 -0.096 RESID 139 (E): H 8.061 8.061 8.496 -0.435 RESID 140 (E): N 119.901 119.901 120.384 -0.483 RESID 140 (E): HA 3.882 3.882 4.047 -0.165 RESID 140 (E): CA 58.783 58.783 59.219 -0.436 RESID 140 (E): CB 29.693 29.693 29.660 0.033 RESID 140 (E): H 8.699 8.699 8.786 -0.087 RESID 141 (F): N 123.530 123.530 121.443 2.087 RESID 141 (F): HA 3.555 3.555 4.173 -0.618 RESID 141 (F): CA 61.934 61.934 61.906 0.028 RESID 141 (F): CB 40.046 40.046 39.094 0.952 RESID 141 (F): H 8.604 8.604 8.682 -0.078 RESID 142 (V): N 119.574 119.574 119.515 0.059 RESID 142 (V): HA 3.039 3.039 3.433 -0.394 RESID 142 (V): CA 67.003 67.003 66.504 0.499 RESID 142 (V): CB 31.519 31.519 31.552 -0.033 RESID 142 (V): H 8.728 8.728 8.395 0.333 RESID 143 (Q): N 118.463 118.463 119.452 -0.989 RESID 143 (Q): HA 3.836 3.836 3.901 -0.065 RESID 143 (Q): CA 58.888 58.888 58.951 -0.063 RESID 143 (Q): CB 28.024 28.024 28.887 -0.863 RESID 143 (Q): H 7.528 7.528 8.356 -0.828 RESID 144 (M): N 117.042 117.042 118.150 -1.108 RESID 144 (M): HA 4.188 4.188 4.104 0.084 RESID 144 (M): CA 56.830 56.830 58.352 -1.522 RESID 144 (M): CB 31.919 31.919 32.688 -0.769 RESID 144 (M): H 7.299 7.299 8.058 -0.759 RESID 145 (M): N 115.614 115.614 117.329 -1.715 RESID 145 (M): HA 4.297 4.297 4.189 0.108 RESID 145 (M): CA 55.443 55.443 58.499 -3.056 RESID 145 (M): CB 33.556 33.556 33.151 0.405 RESID 145 (M): H 7.727 7.727 7.638 0.089 RESID 146 (T): N 110.331 110.331 116.104 -5.773 RESID 146 (T): HA 4.283 4.283 4.257 0.026 RESID 146 (T): CA 62.323 62.323 61.725 0.598 RESID 146 (T): CB 70.214 70.214 66.884 3.330 RESID 146 (T): H 7.591 7.591 7.877 -0.286 RESID 147 (A): N 126.381 126.381 124.242 2.139 RESID 147 (A): HA 4.319 4.319 4.202 0.117 RESID 147 (A): CA 52.896 52.896 52.639 0.257 RESID 147 (A): CB 19.066 19.066 19.891 -0.825 RESID 147 (A): H 7.564 7.564 7.445 0.119 N HA C CA CB H RESID 84 (E): 0.417 -0.050 ----- -0.008 1.076 -1.016 RESID 85 (I): 2.433 0.047 ----- 0.885 0.025 -0.056 RESID 86 (R): 1.666 0.108 ----- 0.216 -0.539 0.306 RESID 87 (E): -0.952 0.002 ----- -0.056 -0.051 -0.348 RESID 88 (A): -0.772 0.595 ----- 0.728 0.065 0.001 RESID 89 (F): -0.465 -0.178 ----- 1.395 0.222 0.653 RESID 90 (R): -3.649 0.008 ----- 0.104 0.974 0.198 RESID 91 (V): -0.302 -0.269 ----- -0.083 -0.417 -0.456 RESID 92 (F): -3.048 -0.172 ----- 2.720 2.995 -0.804 RESID 93 (D): -3.676 -0.249 ----- -0.498 -0.612 -0.092 RESID 94 (K): 0.223 -0.249 ----- 1.016 0.157 -0.126 RESID 95 (D): -3.778 0.078 ----- -1.683 -1.868 -0.065 RESID 96 (G): -0.697 ----- ----- 1.984 ----- -0.967 RESID 97 (N): 1.529 -0.092 ----- 0.380 -1.312 0.259 RESID 98 (G): 4.220 ----- ----- -0.561 ----- 1.677 RESID 99 (Y): -1.169 0.004 ----- -0.259 1.463 -0.585 RESID 100 (I): 2.062 0.677 ----- -0.540 2.057 1.290 RESID 101 (S): 0.337 0.309 ----- -1.026 1.980 0.160 RESID 102 (A): -2.908 -0.127 ----- 0.785 -0.500 0.115 RESID 103 (A): -2.019 -0.106 ----- 0.790 0.140 0.536 RESID 104 (E): 2.870 -0.062 ----- 1.218 -0.260 -0.226 RESID 105 (L): 0.145 0.109 ----- 1.441 -0.080 -0.255 RESID 106 (R): 1.573 -0.408 ----- 2.400 0.469 0.959 RESID 107 (H): 1.958 -0.527 ----- 4.248 -0.449 0.162 RESID 108 (V): -0.674 -0.291 ----- 2.440 -0.934 0.254 RESID 109 (M): -3.051 0.231 ----- -0.811 -2.720 0.760 RESID 110 (T): 4.664 0.041 ----- 1.493 0.513 0.438 RESID 111 (N): 2.880 0.026 ----- 1.044 0.329 -0.159 RESID 112 (L): 0.036 0.197 ----- -0.445 -0.174 0.247 RESID 113 (G): 2.239 ----- ----- 0.420 ----- 0.253 RESID 114 (E): -4.094 0.253 ----- -1.121 1.631 -0.465 RESID 115 (K): -0.892 0.037 ----- -0.474 0.397 0.291 RESID 116 (L): -0.212 0.097 ----- 0.418 1.224 0.201 RESID 117 (T): 1.882 0.120 ----- 0.223 0.371 -0.234 RESID 118 (D): 0.248 -0.065 ----- -0.457 -1.267 0.071 RESID 119 (E): 1.115 0.030 ----- 0.314 -0.273 -0.142 RESID 120 (E): -1.314 -0.009 ----- 0.110 0.529 0.538 RESID 121 (V): 0.831 -0.179 ----- -0.104 -0.019 -0.411 RESID 122 (D): -0.550 0.048 ----- -0.031 -0.473 -0.206 RESID 123 (E): 0.163 -0.010 ----- 0.405 -0.070 0.007 RESID 124 (M): 0.417 0.007 ----- 0.668 0.568 0.001 RESID 125 (I): 0.751 -0.106 ----- 2.051 -0.735 -0.103 RESID 126 (R): -1.389 0.048 ----- 0.179 0.194 0.437 RESID 127 (E): -0.188 -0.225 ----- 1.033 -0.388 0.313 RESID 128 (A): -1.923 0.131 ----- -0.893 2.094 -0.001 RESID 129 (D): -1.634 -0.285 ----- -0.169 0.160 -0.197 RESID 130 (I): 2.786 -0.197 ----- 1.215 0.251 -0.928 RESID 131 (D): -3.553 0.032 ----- -0.647 -0.964 -0.226 RESID 132 (G): 0.677 ----- ----- 2.148 ----- -0.718 RESID 133 (D): 0.613 -0.059 ----- -0.174 -1.498 -0.151 RESID 134 (G): 2.837 ----- ----- 0.897 ----- 1.172 RESID 135 (Q): -2.735 0.100 ----- -0.482 -0.612 -0.044 RESID 136 (V): 4.392 0.724 ----- 0.138 2.699 0.404 RESID 137 (N): 3.740 0.138 ----- -0.112 -1.715 1.356 RESID 138 (Y): -2.660 0.254 ----- -1.110 -0.402 -0.555 RESID 139 (E): 0.587 -0.281 ----- -0.088 -0.096 -0.435 RESID 140 (E): -0.483 -0.165 ----- -0.436 0.033 -0.087 RESID 141 (F): 2.087 -0.618 ----- 0.028 0.952 -0.078 RESID 142 (V): 0.059 -0.394 ----- 0.499 -0.033 0.333 RESID 143 (Q): -0.989 -0.065 ----- -0.063 -0.863 -0.828 RESID 144 (M): -1.108 0.084 ----- -1.522 -0.769 -0.759 RESID 145 (M): -1.715 0.108 ----- -3.056 0.405 0.089 RESID 146 (T): -5.773 0.026 ----- 0.598 3.330 -0.286 RESID 147 (A): 2.139 0.117 ----- 0.257 -0.825 0.119 DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 65 Average Difference: 0.075 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 70 Average Difference: -0.030 +/- 0.261 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: 1.175 ppm Count: 65 Average Difference: -0.305 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 60 Average Difference: -0.099 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 65 Average Difference: -0.021 +/- 0.543 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 122.387 -2.693 RESID 83 (E): HA 4.059 4.059 3.983 0.076 RESID 83 (E): CA 59.784 59.784 59.742 0.042 RESID 83 (E): CB 29.191 29.191 29.202 -0.011 RESID 83 (E): H 8.307 8.307 8.817 -0.510 RESID 84 (E): N 120.715 120.715 117.987 2.728 RESID 84 (E): HA 4.064 4.064 4.060 0.004 RESID 84 (E): CA 59.505 59.505 59.522 -0.017 RESID 84 (E): CB 30.028 30.028 29.116 0.912 RESID 84 (E): H 7.675 7.675 8.749 -1.074 RESID 85 (I): N 121.349 121.349 118.965 2.384 RESID 85 (I): HA 3.866 3.866 3.839 0.027 RESID 85 (I): CA 65.483 65.483 64.597 0.886 RESID 85 (I): CB 37.465 37.465 37.561 -0.096 RESID 85 (I): H 7.940 7.940 7.642 0.298 RESID 86 (R): N 122.126 122.126 120.254 1.872 RESID 86 (R): HA 4.223 4.223 4.139 0.084 RESID 86 (R): CA 60.172 60.172 59.947 0.225 RESID 86 (R): CB 29.624 29.624 30.088 -0.464 RESID 86 (R): H 8.535 8.535 8.461 0.074 RESID 87 (E): N 118.362 118.362 119.026 -0.664 RESID 87 (E): HA 4.067 4.067 4.161 -0.094 RESID 87 (E): CA 59.261 59.261 58.881 0.380 RESID 87 (E): CB 29.515 29.515 29.814 -0.298 RESID 87 (E): H 8.232 8.232 7.956 0.276 RESID 88 (A): N 121.569 121.569 122.792 -1.223 RESID 88 (A): HA 4.205 4.205 3.656 0.549 RESID 88 (A): CA 55.505 55.505 55.031 0.474 RESID 88 (A): CB 17.919 17.919 17.982 -0.063 RESID 88 (A): H 8.011 8.011 8.280 -0.269 RESID 89 (F): N 119.066 119.066 119.571 -0.505 RESID 89 (F): HA 3.295 3.295 3.743 -0.448 RESID 89 (F): CA 62.428 62.428 61.220 1.208 RESID 89 (F): CB 39.058 39.058 39.108 -0.050 RESID 89 (F): H 8.682 8.682 8.105 0.577 RESID 90 (R): N 115.506 115.506 118.340 -2.834 RESID 90 (R): HA 3.894 3.894 3.987 -0.093 RESID 90 (R): CA 58.779 58.779 58.057 0.722 RESID 90 (R): CB 30.526 30.526 29.465 1.060 RESID 90 (R): H 7.803 7.803 7.423 0.380 RESID 91 (V): N 118.528 118.528 118.123 0.405 RESID 91 (V): HA 3.498 3.498 3.837 -0.339 RESID 91 (V): CA 65.886 65.886 65.398 0.488 RESID 91 (V): CB 31.135 31.135 31.777 -0.642 RESID 91 (V): H 7.457 7.457 7.435 0.022 RESID 92 (F): N 114.999 114.999 115.656 -0.657 RESID 92 (F): HA 4.182 4.182 4.300 -0.118 RESID 92 (F): CA 60.728 60.728 57.645 3.083 RESID 92 (F): CB 41.596 41.596 38.605 2.991 RESID 92 (F): H 7.119 7.119 7.801 -0.682 RESID 93 (D): N 116.105 116.105 119.519 -3.414 RESID 93 (D): HA 4.609 4.609 4.819 -0.210 RESID 93 (D): CA 52.575 52.575 53.214 -0.639 RESID 93 (D): CB 38.699 38.699 39.831 -1.132 RESID 93 (D): H 7.966 7.966 7.617 0.349 RESID 94 (K): N 126.306 126.306 125.846 0.460 RESID 94 (K): HA 3.956 3.956 4.185 -0.229 RESID 94 (K): CA 59.124 59.124 58.368 0.756 RESID 94 (K): CB 32.783 32.783 32.796 -0.013 RESID 94 (K): H 7.912 7.912 8.264 -0.352 RESID 95 (D): N 114.408 114.408 118.022 -3.614 RESID 95 (D): HA 4.574 4.574 4.431 0.143 RESID 95 (D): CA 53.094 53.094 55.116 -2.022 RESID 95 (D): CB 39.625 39.625 41.302 -1.677 RESID 95 (D): H 8.210 8.210 8.084 0.126 RESID 96 (G): N 109.216 109.216 109.227 -0.011 RESID 96 (G): CA 47.204 47.204 45.168 2.036 RESID 96 (G): H 7.789 7.789 8.694 -0.905 RESID 97 (N): N 119.756 119.756 119.157 0.599 RESID 97 (N): HA 4.670 4.670 4.716 -0.046 RESID 97 (N): CA 52.817 52.817 52.372 0.445 RESID 97 (N): CB 38.260 38.260 39.030 -0.770 RESID 97 (N): H 8.376 8.376 8.362 0.014 RESID 98 (G): N 112.788 112.788 108.517 4.271 RESID 98 (G): CA 45.075 45.075 45.369 -0.294 RESID 98 (G): H 10.652 10.652 8.965 1.687 RESID 99 (Y): N 116.107 116.107 116.688 -0.581 RESID 99 (Y): HA 5.061 5.061 4.917 0.144 RESID 99 (Y): CA 56.262 56.262 56.538 -0.276 RESID 99 (Y): CB 43.007 43.007 42.085 0.922 RESID 99 (Y): H 7.674 7.674 7.905 -0.231 RESID 100 (I): N 127.280 127.280 124.106 3.174 RESID 100 (I): HA 4.720 4.720 4.146 0.574 RESID 100 (I): CA 61.231 61.231 61.038 0.193 RESID 100 (I): CB 39.342 39.342 37.785 1.557 RESID 100 (I): H 10.172 10.172 8.324 1.848 RESID 101 (S): N 123.721 123.721 123.139 0.582 RESID 101 (S): HA 4.959 4.959 4.569 0.390 RESID 101 (S): CA 55.629 55.629 56.496 -0.867 RESID 101 (S): CB 66.984 66.984 65.116 1.868 RESID 101 (S): H 8.978 8.978 8.595 0.383 RESID 102 (A): N 123.086 123.086 127.354 -4.268 RESID 102 (A): HA 3.920 3.920 4.022 -0.102 RESID 102 (A): CA 55.987 55.987 55.447 0.540 RESID 102 (A): CB 18.036 18.036 18.582 -0.546 RESID 102 (A): H 9.212 9.212 8.855 0.357 RESID 103 (A): N 118.515 118.515 120.581 -2.066 RESID 103 (A): HA 4.066 4.066 3.925 0.141 RESID 103 (A): CA 55.277 55.277 55.100 0.177 RESID 103 (A): CB 18.403 18.403 18.340 0.063 RESID 103 (A): H 8.234 8.234 7.730 0.504 RESID 104 (E): N 120.368 120.368 118.266 2.102 RESID 104 (E): HA 4.052 4.052 4.005 0.048 RESID 104 (E): CA 59.617 59.617 58.917 0.700 RESID 104 (E): CB 29.263 29.263 29.266 -0.003 RESID 104 (E): H 7.863 7.863 7.870 -0.007 RESID 105 (L): N 121.416 121.416 121.110 0.306 RESID 105 (L): HA 4.187 4.187 4.002 0.185 RESID 105 (L): CA 58.561 58.561 57.399 1.162 RESID 105 (L): CB 42.122 42.122 41.779 0.343 RESID 105 (L): H 8.502 8.502 8.466 0.036 RESID 106 (R): N 118.344 118.344 118.326 0.018 RESID 106 (R): HA 3.710 3.710 3.890 -0.180 RESID 106 (R): CA 60.063 60.063 60.240 -0.177 RESID 106 (R): CB 30.399 30.399 29.956 0.444 RESID 106 (R): H 8.691 8.691 7.970 0.721 RESID 107 (H): N 119.487 119.487 117.117 2.370 RESID 107 (H): HA 4.307 4.307 4.588 -0.281 RESID 107 (H): CA 60.105 60.105 57.721 2.384 RESID 107 (H): CB 30.761 30.761 29.736 1.025 RESID 107 (H): H 7.960 7.960 7.689 0.271 RESID 108 (V): N 119.546 119.546 119.841 -0.295 RESID 108 (V): HA 3.513 3.513 3.675 -0.162 RESID 108 (V): CA 66.746 66.746 64.975 1.771 RESID 108 (V): CB 31.783 31.783 32.055 -0.272 RESID 108 (V): H 7.896 7.896 7.626 0.270 RESID 109 (M): N 115.613 115.613 116.755 -1.142 RESID 109 (M): HA 4.359 4.359 4.192 0.167 RESID 109 (M): CA 57.020 57.020 56.984 0.036 RESID 109 (M): CB 29.108 29.108 31.762 -2.654 RESID 109 (M): H 8.348 8.348 8.210 0.138 RESID 110 (T): N 116.414 116.414 110.739 5.675 RESID 110 (T): HA 4.115 4.115 4.050 0.065 RESID 110 (T): CA 66.511 66.511 64.928 1.583 RESID 110 (T): CB 68.667 68.667 68.569 0.098 RESID 110 (T): H 8.318 8.318 7.607 0.711 RESID 111 (N): N 123.002 123.002 119.209 3.793 RESID 111 (N): HA 4.476 4.476 4.549 -0.073 RESID 111 (N): CA 55.892 55.892 54.925 0.967 RESID 111 (N): CB 38.279 38.279 38.605 -0.326 RESID 111 (N): H 7.792 7.792 7.461 0.331 RESID 112 (L): N 119.010 119.010 119.408 -0.398 RESID 112 (L): HA 4.331 4.331 4.245 0.086 RESID 112 (L): CA 55.619 55.619 55.143 0.476 RESID 112 (L): CB 42.190 42.190 42.301 -0.111 RESID 112 (L): H 7.788 7.788 7.476 0.312 RESID 113 (G): N 106.844 106.844 107.152 -0.308 RESID 113 (G): CA 45.330 45.330 45.641 -0.311 RESID 113 (G): H 7.816 7.816 7.486 0.330 RESID 114 (E): N 120.325 120.325 123.777 -3.452 RESID 114 (E): HA 4.454 4.454 4.236 0.218 RESID 114 (E): CA 55.014 55.014 55.496 -0.482 RESID 114 (E): CB 30.494 30.494 28.586 1.908 RESID 114 (E): H 7.888 7.888 7.982 -0.094 RESID 115 (K): N 125.103 125.103 123.287 1.816 RESID 115 (K): HA 4.401 4.401 4.140 0.261 RESID 115 (K): CA 55.500 55.500 56.718 -1.218 RESID 115 (K): CB 31.970 31.970 32.438 -0.468 RESID 115 (K): H 8.576 8.576 8.097 0.479 RESID 116 (L): N 124.861 124.861 126.048 -1.187 RESID 116 (L): HA 4.759 4.759 4.600 0.159 RESID 116 (L): CA 54.130 54.130 53.002 1.128 RESID 116 (L): CB 44.629 44.629 43.599 1.030 RESID 116 (L): H 8.002 8.002 8.490 -0.488 RESID 117 (T): N 114.594 114.594 112.131 2.463 RESID 117 (T): HA 4.601 4.601 4.459 0.142 RESID 117 (T): CA 60.777 60.777 60.681 0.096 RESID 117 (T): CB 71.180 71.180 70.769 0.411 RESID 117 (T): H 9.238 9.238 9.521 -0.283 RESID 118 (D): N 121.017 121.017 120.898 0.119 RESID 118 (D): HA 4.216 4.216 4.332 -0.116 RESID 118 (D): CA 58.138 58.138 58.102 0.036 RESID 118 (D): CB 39.658 39.658 40.725 -1.067 RESID 118 (D): H 8.854 8.854 8.826 0.028 RESID 119 (E): N 119.262 119.262 118.357 0.905 RESID 119 (E): HA 4.113 4.113 4.084 0.029 RESID 119 (E): CA 59.919 59.919 59.523 0.396 RESID 119 (E): CB 29.132 29.132 29.264 -0.132 RESID 119 (E): H 8.629 8.629 8.790 -0.161 RESID 120 (E): N 118.567 118.567 119.955 -1.388 RESID 120 (E): HA 4.074 4.074 4.071 0.003 RESID 120 (E): CA 59.391 59.391 59.355 0.036 RESID 120 (E): CB 30.211 30.211 29.589 0.622 RESID 120 (E): H 8.097 8.097 7.612 0.485 RESID 121 (V): N 120.686 120.686 119.584 1.102 RESID 121 (V): HA 3.465 3.465 3.675 -0.210 RESID 121 (V): CA 66.809 66.809 66.948 -0.139 RESID 121 (V): CB 31.587 31.587 31.667 -0.080 RESID 121 (V): H 7.969 7.969 7.926 0.043 RESID 122 (D): N 119.330 119.330 120.285 -0.955 RESID 122 (D): HA 4.348 4.348 4.299 0.049 RESID 122 (D): CA 57.868 57.868 57.761 0.107 RESID 122 (D): CB 40.541 40.541 41.006 -0.465 RESID 122 (D): H 7.972 7.972 8.426 -0.454 RESID 123 (E): N 119.682 119.682 119.569 0.113 RESID 123 (E): HA 3.975 3.975 4.048 -0.073 RESID 123 (E): CA 59.521 59.521 59.180 0.341 RESID 123 (E): CB 29.566 29.566 29.640 -0.074 RESID 123 (E): H 8.016 8.016 8.293 -0.277 RESID 124 (M): N 119.466 119.466 118.419 1.047 RESID 124 (M): HA 4.123 4.123 4.159 -0.036 RESID 124 (M): CA 60.111 60.111 59.377 0.734 RESID 124 (M): CB 33.358 33.358 32.843 0.515 RESID 124 (M): H 7.825 7.825 7.833 -0.008 RESID 125 (I): N 119.195 119.195 115.974 3.221 RESID 125 (I): HA 3.821 3.821 3.909 -0.088 RESID 125 (I): CA 63.732 63.732 63.333 0.399 RESID 125 (I): CB 36.277 36.277 37.329 -1.052 RESID 125 (I): H 7.952 7.952 7.792 0.160 RESID 126 (R): N 118.673 118.673 119.785 -1.112 RESID 126 (R): HA 4.063 4.063 3.996 0.067 RESID 126 (R): CA 59.825 59.825 59.131 0.694 RESID 126 (R): CB 30.427 30.427 30.309 0.117 RESID 126 (R): H 8.492 8.492 8.019 0.473 RESID 127 (E): N 116.432 116.432 117.107 -0.675 RESID 127 (E): HA 4.036 4.036 4.254 -0.218 RESID 127 (E): CA 58.676 58.676 57.426 1.250 RESID 127 (E): CB 29.842 29.842 30.143 -0.301 RESID 127 (E): H 7.944 7.944 7.809 0.135 RESID 128 (A): N 118.021 118.021 119.196 -1.175 RESID 128 (A): HA 4.466 4.466 4.444 0.022 RESID 128 (A): CA 51.798 51.798 51.698 0.100 RESID 128 (A): CB 22.115 22.115 19.917 2.198 RESID 128 (A): H 7.195 7.195 7.267 -0.072 RESID 129 (D): N 117.984 117.984 117.764 0.220 RESID 129 (D): HA 4.494 4.494 5.001 -0.507 RESID 129 (D): CA 54.472 54.472 53.749 0.723 RESID 129 (D): CB 40.753 40.753 42.987 -2.235 RESID 129 (D): H 8.024 8.024 7.666 0.358 RESID 130 (I): N 127.861 127.861 124.079 3.782 RESID 130 (I): HA 3.918 3.918 4.224 -0.306 RESID 130 (I): CA 63.240 63.240 61.306 1.934 RESID 130 (I): CB 38.809 38.809 39.738 -0.929 RESID 130 (I): H 8.302 8.302 9.660 -1.358 RESID 131 (D): N 116.838 116.838 121.526 -4.688 RESID 131 (D): HA 4.541 4.541 4.455 0.086 RESID 131 (D): CA 54.045 54.045 55.356 -1.312 RESID 131 (D): CB 39.947 39.947 41.654 -1.707 RESID 131 (D): H 8.350 8.350 8.729 -0.379 RESID 132 (G): N 108.737 108.737 109.780 -1.043 RESID 132 (G): CA 47.528 47.528 45.180 2.348 RESID 132 (G): H 7.634 7.634 8.651 -1.017 RESID 133 (D): N 120.912 120.912 119.809 1.103 RESID 133 (D): HA 4.486 4.486 4.675 -0.189 RESID 133 (D): CA 53.799 53.799 53.214 0.585 RESID 133 (D): CB 40.223 40.223 42.030 -1.807 RESID 133 (D): H 8.390 8.390 9.022 -0.632 RESID 134 (G): N 112.792 112.792 108.612 4.180 RESID 134 (G): CA 45.957 45.957 45.331 0.626 RESID 134 (G): H 10.276 10.276 8.917 1.359 RESID 135 (Q): N 115.190 115.190 118.427 -3.237 RESID 135 (Q): HA 4.960 4.960 4.790 0.170 RESID 135 (Q): CA 53.311 53.311 53.847 -0.536 RESID 135 (Q): CB 32.662 32.662 32.557 0.105 RESID 135 (Q): H 7.993 7.993 8.193 -0.200 RESID 136 (V): N 125.623 125.623 116.659 8.964 RESID 136 (V): HA 5.230 5.230 4.868 0.362 RESID 136 (V): CA 61.782 61.782 60.955 0.827 RESID 136 (V): CB 33.899 33.899 33.014 0.885 RESID 136 (V): H 9.081 9.081 8.005 1.076 RESID 137 (N): N 129.390 129.390 124.752 4.638 RESID 137 (N): HA 5.331 5.331 5.313 0.018 RESID 137 (N): CA 51.131 51.131 50.921 0.210 RESID 137 (N): CB 38.423 38.423 40.239 -1.816 RESID 137 (N): H 9.602 9.602 8.408 1.194 RESID 138 (Y): N 118.471 118.471 120.990 -2.519 RESID 138 (Y): HA 3.400 3.400 3.326 0.074 RESID 138 (Y): CA 62.542 62.542 63.143 -0.601 RESID 138 (Y): CB 37.957 37.957 38.469 -0.512 RESID 138 (Y): H 8.361 8.361 8.916 -0.555 RESID 139 (E): N 118.571 118.571 118.087 0.484 RESID 139 (E): HA 3.634 3.634 3.837 -0.203 RESID 139 (E): CA 60.285 60.285 60.183 0.102 RESID 139 (E): CB 28.798 28.798 28.989 -0.191 RESID 139 (E): H 8.061 8.061 8.275 -0.214 RESID 140 (E): N 119.901 119.901 120.344 -0.443 RESID 140 (E): HA 3.882 3.882 4.035 -0.153 RESID 140 (E): CA 58.783 58.783 59.062 -0.279 RESID 140 (E): CB 29.693 29.693 29.608 0.085 RESID 140 (E): H 8.699 8.699 9.085 -0.386 RESID 141 (F): N 123.530 123.530 121.498 2.032 RESID 141 (F): HA 3.555 3.555 4.198 -0.643 RESID 141 (F): CA 61.934 61.934 61.495 0.439 RESID 141 (F): CB 40.046 40.046 39.023 1.023 RESID 141 (F): H 8.604 8.604 8.658 -0.054 RESID 142 (V): N 119.574 119.574 118.804 0.770 RESID 142 (V): HA 3.039 3.039 3.372 -0.333 RESID 142 (V): CA 67.003 67.003 66.783 0.220 RESID 142 (V): CB 31.519 31.519 31.283 0.236 RESID 142 (V): H 8.728 8.728 7.737 0.991 RESID 143 (Q): N 118.463 118.463 118.945 -0.482 RESID 143 (Q): HA 3.836 3.836 3.874 -0.038 RESID 143 (Q): CA 58.888 58.888 58.980 -0.092 RESID 143 (Q): CB 28.024 28.024 28.885 -0.861 RESID 143 (Q): H 7.528 7.528 7.929 -0.401 RESID 144 (M): N 117.042 117.042 117.440 -0.398 RESID 144 (M): HA 4.188 4.188 4.132 0.056 RESID 144 (M): CA 56.830 56.830 58.231 -1.401 RESID 144 (M): CB 31.919 31.919 32.704 -0.785 RESID 144 (M): H 7.299 7.299 8.130 -0.831 RESID 145 (M): N 115.614 115.614 117.397 -1.783 RESID 145 (M): HA 4.297 4.297 4.126 0.171 RESID 145 (M): CA 55.443 55.443 57.394 -1.951 RESID 145 (M): CB 33.556 33.556 32.787 0.769 RESID 145 (M): H 7.727 7.727 7.938 -0.211 RESID 146 (T): N 110.331 110.331 112.038 -1.707 RESID 146 (T): HA 4.283 4.283 4.391 -0.108 RESID 146 (T): CA 62.323 62.323 61.207 1.116 RESID 146 (T): CB 70.214 70.214 68.733 1.481 RESID 146 (T): H 7.591 7.591 7.752 -0.161 RESID 147 (A): N 126.381 126.381 125.390 0.991 RESID 147 (A): HA 4.319 4.319 4.380 -0.061 RESID 147 (A): CA 52.896 52.896 51.397 1.499 RESID 147 (A): CB 19.066 19.066 18.322 0.744 RESID 147 (A): H 7.564 7.564 7.511 0.053 N HA C CA CB H RESID 84 (E): 2.728 0.004 ----- -0.017 0.912 -1.074 RESID 85 (I): 2.384 0.027 ----- 0.886 -0.096 0.298 RESID 86 (R): 1.872 0.084 ----- 0.225 -0.464 0.074 RESID 87 (E): -0.664 -0.094 ----- 0.380 -0.298 0.276 RESID 88 (A): -1.223 0.549 ----- 0.474 -0.063 -0.269 RESID 89 (F): -0.505 -0.448 ----- 1.208 -0.050 0.577 RESID 90 (R): -2.834 -0.093 ----- 0.722 1.060 0.380 RESID 91 (V): 0.405 -0.339 ----- 0.488 -0.642 0.022 RESID 92 (F): -0.657 -0.118 ----- 3.083 2.991 -0.682 RESID 93 (D): -3.414 -0.210 ----- -0.639 -1.132 0.349 RESID 94 (K): 0.460 -0.229 ----- 0.756 -0.013 -0.352 RESID 95 (D): -3.614 0.143 ----- -2.022 -1.677 0.126 RESID 96 (G): -0.011 ----- ----- 2.036 ----- -0.905 RESID 97 (N): 0.599 -0.046 ----- 0.445 -0.770 0.014 RESID 98 (G): 4.271 ----- ----- -0.294 ----- 1.687 RESID 99 (Y): -0.581 0.144 ----- -0.276 0.922 -0.231 RESID 100 (I): 3.174 0.574 ----- 0.193 1.557 1.848 RESID 101 (S): 0.582 0.390 ----- -0.867 1.868 0.383 RESID 102 (A): -4.268 -0.102 ----- 0.540 -0.546 0.357 RESID 103 (A): -2.066 0.141 ----- 0.177 0.063 0.504 RESID 104 (E): 2.102 0.048 ----- 0.700 -0.003 -0.007 RESID 105 (L): 0.306 0.185 ----- 1.162 0.343 0.036 RESID 106 (R): 0.018 -0.180 ----- -0.177 0.444 0.721 RESID 107 (H): 2.370 -0.281 ----- 2.384 1.025 0.271 RESID 108 (V): -0.295 -0.162 ----- 1.771 -0.272 0.270 RESID 109 (M): -1.142 0.167 ----- 0.036 -2.654 0.138 RESID 110 (T): 5.675 0.065 ----- 1.583 0.098 0.711 RESID 111 (N): 3.793 -0.073 ----- 0.967 -0.326 0.331 RESID 112 (L): -0.398 0.086 ----- 0.476 -0.111 0.312 RESID 113 (G): -0.308 ----- ----- -0.311 ----- 0.330 RESID 114 (E): -3.452 0.218 ----- -0.482 1.908 -0.094 RESID 115 (K): 1.816 0.261 ----- -1.218 -0.468 0.479 RESID 116 (L): -1.187 0.159 ----- 1.128 1.030 -0.488 RESID 117 (T): 2.463 0.142 ----- 0.096 0.411 -0.283 RESID 118 (D): 0.119 -0.116 ----- 0.036 -1.067 0.028 RESID 119 (E): 0.905 0.029 ----- 0.396 -0.132 -0.161 RESID 120 (E): -1.388 0.003 ----- 0.036 0.622 0.485 RESID 121 (V): 1.102 -0.210 ----- -0.139 -0.080 0.043 RESID 122 (D): -0.955 0.049 ----- 0.107 -0.465 -0.454 RESID 123 (E): 0.113 -0.073 ----- 0.341 -0.074 -0.277 RESID 124 (M): 1.047 -0.036 ----- 0.734 0.515 -0.008 RESID 125 (I): 3.221 -0.088 ----- 0.399 -1.052 0.160 RESID 126 (R): -1.112 0.067 ----- 0.694 0.117 0.473 RESID 127 (E): -0.675 -0.218 ----- 1.250 -0.301 0.135 RESID 128 (A): -1.175 0.022 ----- 0.100 2.198 -0.072 RESID 129 (D): 0.220 -0.507 ----- 0.723 -2.235 0.358 RESID 130 (I): 3.782 -0.306 ----- 1.934 -0.929 -1.358 RESID 131 (D): -4.688 0.086 ----- -1.312 -1.707 -0.379 RESID 132 (G): -1.043 ----- ----- 2.348 ----- -1.017 RESID 133 (D): 1.103 -0.189 ----- 0.585 -1.807 -0.632 RESID 134 (G): 4.180 ----- ----- 0.626 ----- 1.359 RESID 135 (Q): -3.237 0.170 ----- -0.536 0.105 -0.200 RESID 136 (V): 8.964 0.362 ----- 0.827 0.885 1.076 RESID 137 (N): 4.638 0.018 ----- 0.210 -1.816 1.194 RESID 138 (Y): -2.519 0.074 ----- -0.601 -0.512 -0.555 RESID 139 (E): 0.484 -0.203 ----- 0.102 -0.191 -0.214 RESID 140 (E): -0.443 -0.153 ----- -0.279 0.085 -0.386 RESID 141 (F): 2.032 -0.643 ----- 0.439 1.023 -0.054 RESID 142 (V): 0.770 -0.333 ----- 0.220 0.236 0.991 RESID 143 (Q): -0.482 -0.038 ----- -0.092 -0.861 -0.401 RESID 144 (M): -0.398 0.056 ----- -1.401 -0.785 -0.831 RESID 145 (M): -1.783 0.171 ----- -1.951 0.769 -0.211 RESID 146 (T): -1.707 -0.108 ----- 1.116 1.481 -0.161 RESID 147 (A): 0.991 -0.061 ----- 1.499 0.744 0.053 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 65 Average Difference: -0.273 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 70 Average Difference: -0.027 +/- 0.252 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: 1.018 ppm Count: 65 Average Difference: -0.370 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 60 Average Difference: 0.003 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 65 Average Difference: -0.070 +/- 0.606 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 121.747 -2.053 RESID 83 (E): HA 4.059 4.059 4.047 0.012 RESID 83 (E): CA 59.784 59.784 59.253 0.531 RESID 83 (E): CB 29.191 29.191 28.736 0.455 RESID 83 (E): H 8.307 8.307 8.760 -0.453 RESID 84 (E): N 120.715 120.715 118.992 1.723 RESID 84 (E): HA 4.064 4.064 4.095 -0.031 RESID 84 (E): CA 59.505 59.505 59.331 0.174 RESID 84 (E): CB 30.028 30.028 28.867 1.161 RESID 84 (E): H 7.675 7.675 8.842 -1.167 RESID 85 (I): N 121.349 121.349 119.518 1.831 RESID 85 (I): HA 3.866 3.866 3.839 0.027 RESID 85 (I): CA 65.483 65.483 64.465 1.018 RESID 85 (I): CB 37.465 37.465 37.544 -0.079 RESID 85 (I): H 7.940 7.940 7.482 0.458 RESID 86 (R): N 122.126 122.126 120.127 1.999 RESID 86 (R): HA 4.223 4.223 4.103 0.120 RESID 86 (R): CA 60.172 60.172 59.257 0.915 RESID 86 (R): CB 29.624 29.624 30.058 -0.434 RESID 86 (R): H 8.535 8.535 7.564 0.971 RESID 87 (E): N 118.362 118.362 118.636 -0.274 RESID 87 (E): HA 4.067 4.067 4.162 -0.095 RESID 87 (E): CA 59.261 59.261 58.710 0.551 RESID 87 (E): CB 29.515 29.515 29.447 0.068 RESID 87 (E): H 8.232 8.232 8.494 -0.262 RESID 88 (A): N 121.569 121.569 122.526 -0.957 RESID 88 (A): HA 4.205 4.205 3.732 0.473 RESID 88 (A): CA 55.505 55.505 54.794 0.711 RESID 88 (A): CB 17.919 17.919 17.888 0.031 RESID 88 (A): H 8.011 8.011 8.351 -0.340 RESID 89 (F): N 119.066 119.066 118.674 0.392 RESID 89 (F): HA 3.295 3.295 3.481 -0.186 RESID 89 (F): CA 62.428 62.428 61.051 1.377 RESID 89 (F): CB 39.058 39.058 38.640 0.418 RESID 89 (F): H 8.682 8.682 7.603 1.079 RESID 90 (R): N 115.506 115.506 118.134 -2.628 RESID 90 (R): HA 3.894 3.894 3.893 0.001 RESID 90 (R): CA 58.779 58.779 58.062 0.717 RESID 90 (R): CB 30.526 30.526 29.136 1.390 RESID 90 (R): H 7.803 7.803 7.457 0.346 RESID 91 (V): N 118.528 118.528 118.038 0.490 RESID 91 (V): HA 3.498 3.498 3.768 -0.270 RESID 91 (V): CA 65.886 65.886 65.590 0.296 RESID 91 (V): CB 31.135 31.135 31.552 -0.417 RESID 91 (V): H 7.457 7.457 7.346 0.111 RESID 92 (F): N 114.999 114.999 115.700 -0.701 RESID 92 (F): HA 4.182 4.182 4.369 -0.187 RESID 92 (F): CA 60.728 60.728 57.910 2.817 RESID 92 (F): CB 41.596 41.596 38.718 2.877 RESID 92 (F): H 7.119 7.119 7.636 -0.517 RESID 93 (D): N 116.105 116.105 119.091 -2.986 RESID 93 (D): HA 4.609 4.609 4.769 -0.160 RESID 93 (D): CA 52.575 52.575 53.615 -1.040 RESID 93 (D): CB 38.699 38.699 40.322 -1.623 RESID 93 (D): H 7.966 7.966 7.830 0.136 RESID 94 (K): N 126.306 126.306 127.318 -1.012 RESID 94 (K): HA 3.956 3.956 4.197 -0.241 RESID 94 (K): CA 59.124 59.124 58.181 0.943 RESID 94 (K): CB 32.783 32.783 33.001 -0.218 RESID 94 (K): H 7.912 7.912 9.107 -1.195 RESID 95 (D): N 114.408 114.408 117.684 -3.276 RESID 95 (D): HA 4.574 4.574 4.424 0.150 RESID 95 (D): CA 53.094 53.094 55.222 -2.128 RESID 95 (D): CB 39.625 39.625 41.020 -1.395 RESID 95 (D): H 8.210 8.210 8.370 -0.160 RESID 96 (G): N 109.216 109.216 110.769 -1.553 RESID 96 (G): CA 47.204 47.204 45.621 1.583 RESID 96 (G): H 7.789 7.789 8.368 -0.579 RESID 97 (N): N 119.756 119.756 118.244 1.512 RESID 97 (N): HA 4.670 4.670 4.783 -0.113 RESID 97 (N): CA 52.817 52.817 52.457 0.360 RESID 97 (N): CB 38.260 38.260 40.515 -2.255 RESID 97 (N): H 8.376 8.376 9.034 -0.658 RESID 98 (G): N 112.788 112.788 108.829 3.959 RESID 98 (G): CA 45.075 45.075 45.864 -0.789 RESID 98 (G): H 10.652 10.652 8.956 1.696 RESID 99 (Y): N 116.107 116.107 117.987 -1.880 RESID 99 (Y): HA 5.061 5.061 5.146 -0.085 RESID 99 (Y): CA 56.262 56.262 56.651 -0.389 RESID 99 (Y): CB 43.007 43.007 41.177 1.830 RESID 99 (Y): H 7.674 7.674 8.157 -0.483 RESID 100 (I): N 127.280 127.280 126.285 0.995 RESID 100 (I): HA 4.720 4.720 4.225 0.495 RESID 100 (I): CA 61.231 61.231 61.561 -0.330 RESID 100 (I): CB 39.342 39.342 37.739 1.603 RESID 100 (I): H 10.172 10.172 8.655 1.517 RESID 101 (S): N 123.721 123.721 123.611 0.110 RESID 101 (S): HA 4.959 4.959 4.473 0.486 RESID 101 (S): CA 55.629 55.629 56.821 -1.192 RESID 101 (S): CB 66.984 66.984 65.143 1.841 RESID 101 (S): H 8.978 8.978 8.770 0.208 RESID 102 (A): N 123.086 123.086 126.821 -3.735 RESID 102 (A): HA 3.920 3.920 4.056 -0.136 RESID 102 (A): CA 55.987 55.987 55.274 0.713 RESID 102 (A): CB 18.036 18.036 18.493 -0.457 RESID 102 (A): H 9.212 9.212 8.811 0.401 RESID 103 (A): N 118.515 118.515 120.529 -2.014 RESID 103 (A): HA 4.066 4.066 3.980 0.086 RESID 103 (A): CA 55.277 55.277 54.953 0.325 RESID 103 (A): CB 18.403 18.403 18.323 0.080 RESID 103 (A): H 8.234 8.234 7.939 0.295 RESID 104 (E): N 120.368 120.368 118.284 2.084 RESID 104 (E): HA 4.052 4.052 4.052 0.000 RESID 104 (E): CA 59.617 59.617 59.093 0.524 RESID 104 (E): CB 29.263 29.263 29.384 -0.121 RESID 104 (E): H 7.863 7.863 8.412 -0.549 RESID 105 (L): N 121.416 121.416 120.536 0.880 RESID 105 (L): HA 4.187 4.187 4.050 0.137 RESID 105 (L): CA 58.561 58.561 57.275 1.286 RESID 105 (L): CB 42.122 42.122 41.950 0.172 RESID 105 (L): H 8.502 8.502 8.177 0.325 RESID 106 (R): N 118.344 118.344 118.826 -0.482 RESID 106 (R): HA 3.710 3.710 3.952 -0.242 RESID 106 (R): CA 60.063 60.063 59.473 0.590 RESID 106 (R): CB 30.399 30.399 29.755 0.644 RESID 106 (R): H 8.691 8.691 8.086 0.605 RESID 107 (H): N 119.487 119.487 118.264 1.223 RESID 107 (H): HA 4.307 4.307 4.380 -0.073 RESID 107 (H): CA 60.105 60.105 59.221 0.884 RESID 107 (H): CB 30.761 30.761 30.161 0.600 RESID 107 (H): H 7.960 7.960 7.729 0.231 RESID 108 (V): N 119.546 119.546 119.937 -0.391 RESID 108 (V): HA 3.513 3.513 3.672 -0.159 RESID 108 (V): CA 66.746 66.746 65.591 1.155 RESID 108 (V): CB 31.783 31.783 31.402 0.381 RESID 108 (V): H 7.896 7.896 7.739 0.157 RESID 109 (M): N 115.613 115.613 119.241 -3.628 RESID 109 (M): HA 4.359 4.359 4.082 0.277 RESID 109 (M): CA 57.020 57.020 58.991 -1.971 RESID 109 (M): CB 29.108 29.108 31.893 -2.785 RESID 109 (M): H 8.348 8.348 7.804 0.544 RESID 110 (T): N 116.414 116.414 113.835 2.579 RESID 110 (T): HA 4.115 4.115 3.919 0.196 RESID 110 (T): CA 66.511 66.511 67.061 -0.550 RESID 110 (T): CB 68.667 68.667 68.162 0.505 RESID 110 (T): H 8.318 8.318 7.670 0.648 RESID 111 (N): N 123.002 123.002 118.363 4.639 RESID 111 (N): HA 4.476 4.476 4.611 -0.135 RESID 111 (N): CA 55.892 55.892 54.760 1.132 RESID 111 (N): CB 38.279 38.279 38.613 -0.334 RESID 111 (N): H 7.792 7.792 7.325 0.467 RESID 112 (L): N 119.010 119.010 119.820 -0.810 RESID 112 (L): HA 4.331 4.331 4.196 0.135 RESID 112 (L): CA 55.619 55.619 55.865 -0.246 RESID 112 (L): CB 42.190 42.190 42.375 -0.185 RESID 112 (L): H 7.788 7.788 7.963 -0.175 RESID 113 (G): N 106.844 106.844 106.335 0.509 RESID 113 (G): CA 45.330 45.330 44.902 0.428 RESID 113 (G): H 7.816 7.816 7.750 0.066 RESID 114 (E): N 120.325 120.325 124.125 -3.800 RESID 114 (E): HA 4.454 4.454 4.265 0.189 RESID 114 (E): CA 55.014 55.014 55.837 -0.823 RESID 114 (E): CB 30.494 30.494 29.255 1.239 RESID 114 (E): H 7.888 7.888 8.249 -0.361 RESID 115 (K): N 125.103 125.103 126.463 -1.360 RESID 115 (K): HA 4.401 4.401 4.241 0.160 RESID 115 (K): CA 55.500 55.500 56.118 -0.618 RESID 115 (K): CB 31.970 31.970 31.335 0.635 RESID 115 (K): H 8.576 8.576 8.377 0.199 RESID 116 (L): N 124.861 124.861 124.253 0.608 RESID 116 (L): HA 4.759 4.759 4.220 0.539 RESID 116 (L): CA 54.130 54.130 54.842 -0.712 RESID 116 (L): CB 44.629 44.629 42.476 2.153 RESID 116 (L): H 8.002 8.002 7.809 0.193 RESID 117 (T): N 114.594 114.594 112.140 2.454 RESID 117 (T): HA 4.601 4.601 4.360 0.241 RESID 117 (T): CA 60.777 60.777 60.791 -0.014 RESID 117 (T): CB 71.180 71.180 70.040 1.140 RESID 117 (T): H 9.238 9.238 9.453 -0.215 RESID 118 (D): N 121.017 121.017 120.993 0.024 RESID 118 (D): HA 4.216 4.216 4.346 -0.130 RESID 118 (D): CA 58.138 58.138 57.915 0.223 RESID 118 (D): CB 39.658 39.658 40.656 -0.998 RESID 118 (D): H 8.854 8.854 8.807 0.047 RESID 119 (E): N 119.262 119.262 118.271 0.991 RESID 119 (E): HA 4.113 4.113 4.108 0.005 RESID 119 (E): CA 59.919 59.919 59.568 0.351 RESID 119 (E): CB 29.132 29.132 29.454 -0.322 RESID 119 (E): H 8.629 8.629 8.784 -0.155 RESID 120 (E): N 118.567 118.567 119.921 -1.354 RESID 120 (E): HA 4.074 4.074 4.138 -0.064 RESID 120 (E): CA 59.391 59.391 59.090 0.301 RESID 120 (E): CB 30.211 30.211 29.786 0.425 RESID 120 (E): H 8.097 8.097 7.526 0.571 RESID 121 (V): N 120.686 120.686 120.157 0.529 RESID 121 (V): HA 3.465 3.465 3.622 -0.157 RESID 121 (V): CA 66.809 66.809 66.856 -0.047 RESID 121 (V): CB 31.587 31.587 31.619 -0.031 RESID 121 (V): H 7.969 7.969 8.352 -0.383 RESID 122 (D): N 119.330 119.330 120.422 -1.092 RESID 122 (D): HA 4.348 4.348 4.249 0.099 RESID 122 (D): CA 57.868 57.868 57.903 -0.035 RESID 122 (D): CB 40.541 40.541 40.843 -0.302 RESID 122 (D): H 7.972 7.972 8.154 -0.182 RESID 123 (E): N 119.682 119.682 120.150 -0.468 RESID 123 (E): HA 3.975 3.975 3.997 -0.022 RESID 123 (E): CA 59.521 59.521 59.203 0.318 RESID 123 (E): CB 29.566 29.566 29.509 0.056 RESID 123 (E): H 8.016 8.016 8.005 0.011 RESID 124 (M): N 119.466 119.466 117.394 2.072 RESID 124 (M): HA 4.123 4.123 4.164 -0.041 RESID 124 (M): CA 60.111 60.111 59.328 0.783 RESID 124 (M): CB 33.358 33.358 32.831 0.527 RESID 124 (M): H 7.825 7.825 7.745 0.080 RESID 125 (I): N 119.195 119.195 115.265 3.930 RESID 125 (I): HA 3.821 3.821 4.066 -0.245 RESID 125 (I): CA 63.732 63.732 62.896 0.836 RESID 125 (I): CB 36.277 36.277 37.384 -1.107 RESID 125 (I): H 7.952 7.952 7.551 0.401 RESID 126 (R): N 118.673 118.673 120.987 -2.314 RESID 126 (R): HA 4.063 4.063 4.015 0.048 RESID 126 (R): CA 59.825 59.825 59.578 0.247 RESID 126 (R): CB 30.427 30.427 30.194 0.233 RESID 126 (R): H 8.492 8.492 8.136 0.356 RESID 127 (E): N 116.432 116.432 115.990 0.442 RESID 127 (E): HA 4.036 4.036 4.285 -0.249 RESID 127 (E): CA 58.676 58.676 56.793 1.883 RESID 127 (E): CB 29.842 29.842 30.122 -0.280 RESID 127 (E): H 7.944 7.944 7.693 0.251 RESID 128 (A): N 118.021 118.021 121.076 -3.055 RESID 128 (A): HA 4.466 4.466 4.338 0.128 RESID 128 (A): CA 51.798 51.798 52.498 -0.700 RESID 128 (A): CB 22.115 22.115 20.154 1.961 RESID 128 (A): H 7.195 7.195 7.112 0.083 RESID 129 (D): N 117.984 117.984 118.739 -0.755 RESID 129 (D): HA 4.494 4.494 4.687 -0.193 RESID 129 (D): CA 54.472 54.472 55.475 -1.003 RESID 129 (D): CB 40.753 40.753 41.719 -0.966 RESID 129 (D): H 8.024 8.024 8.079 -0.055 RESID 130 (I): N 127.861 127.861 124.855 3.006 RESID 130 (I): HA 3.918 3.918 4.276 -0.358 RESID 130 (I): CA 63.240 63.240 61.455 1.785 RESID 130 (I): CB 38.809 38.809 39.645 -0.836 RESID 130 (I): H 8.302 8.302 9.519 -1.217 RESID 131 (D): N 116.838 116.838 121.714 -4.876 RESID 131 (D): HA 4.541 4.541 4.545 -0.004 RESID 131 (D): CA 54.045 54.045 54.996 -0.951 RESID 131 (D): CB 39.947 39.947 41.608 -1.661 RESID 131 (D): H 8.350 8.350 9.107 -0.757 RESID 132 (G): N 108.737 108.737 108.658 0.079 RESID 132 (G): CA 47.528 47.528 45.230 2.298 RESID 132 (G): H 7.634 7.634 8.572 -0.938 RESID 133 (D): N 120.912 120.912 121.949 -1.037 RESID 133 (D): HA 4.486 4.486 4.495 -0.009 RESID 133 (D): CA 53.799 53.799 54.579 -0.780 RESID 133 (D): CB 40.223 40.223 41.384 -1.161 RESID 133 (D): H 8.390 8.390 8.578 -0.188 RESID 134 (G): N 112.792 112.792 108.707 4.085 RESID 134 (G): CA 45.957 45.957 45.003 0.954 RESID 134 (G): H 10.276 10.276 8.276 2.000 RESID 135 (Q): N 115.190 115.190 117.967 -2.777 RESID 135 (Q): HA 4.960 4.960 4.631 0.329 RESID 135 (Q): CA 53.311 53.311 53.836 -0.525 RESID 135 (Q): CB 32.662 32.662 32.854 -0.192 RESID 135 (Q): H 7.993 7.993 7.742 0.251 RESID 136 (V): N 125.623 125.623 120.583 5.040 RESID 136 (V): HA 5.230 5.230 4.514 0.716 RESID 136 (V): CA 61.782 61.782 61.820 -0.038 RESID 136 (V): CB 33.899 33.899 30.599 3.300 RESID 136 (V): H 9.081 9.081 8.103 0.978 RESID 137 (N): N 129.390 129.390 125.626 3.764 RESID 137 (N): HA 5.331 5.331 5.381 -0.050 RESID 137 (N): CA 51.131 51.131 50.647 0.484 RESID 137 (N): CB 38.423 38.423 40.053 -1.630 RESID 137 (N): H 9.602 9.602 8.380 1.222 RESID 138 (Y): N 118.471 118.471 120.952 -2.481 RESID 138 (Y): HA 3.400 3.400 3.069 0.331 RESID 138 (Y): CA 62.542 62.542 63.424 -0.882 RESID 138 (Y): CB 37.957 37.957 38.430 -0.473 RESID 138 (Y): H 8.361 8.361 8.860 -0.499 RESID 139 (E): N 118.571 118.571 117.843 0.728 RESID 139 (E): HA 3.634 3.634 3.916 -0.282 RESID 139 (E): CA 60.285 60.285 59.985 0.300 RESID 139 (E): CB 28.798 28.798 28.887 -0.089 RESID 139 (E): H 8.061 8.061 8.301 -0.240 RESID 140 (E): N 119.901 119.901 120.598 -0.697 RESID 140 (E): HA 3.882 3.882 4.026 -0.144 RESID 140 (E): CA 58.783 58.783 59.122 -0.339 RESID 140 (E): CB 29.693 29.693 29.653 0.040 RESID 140 (E): H 8.699 8.699 9.050 -0.351 RESID 141 (F): N 123.530 123.530 121.674 1.856 RESID 141 (F): HA 3.555 3.555 4.161 -0.606 RESID 141 (F): CA 61.934 61.934 61.795 0.139 RESID 141 (F): CB 40.046 40.046 39.118 0.928 RESID 141 (F): H 8.604 8.604 8.726 -0.122 RESID 142 (V): N 119.574 119.574 119.436 0.138 RESID 142 (V): HA 3.039 3.039 3.409 -0.370 RESID 142 (V): CA 67.003 67.003 66.867 0.136 RESID 142 (V): CB 31.519 31.519 31.346 0.173 RESID 142 (V): H 8.728 8.728 8.021 0.707 RESID 143 (Q): N 118.463 118.463 119.071 -0.608 RESID 143 (Q): HA 3.836 3.836 3.900 -0.064 RESID 143 (Q): CA 58.888 58.888 59.022 -0.134 RESID 143 (Q): CB 28.024 28.024 28.834 -0.810 RESID 143 (Q): H 7.528 7.528 7.900 -0.372 RESID 144 (M): N 117.042 117.042 118.078 -1.036 RESID 144 (M): HA 4.188 4.188 4.132 0.056 RESID 144 (M): CA 56.830 56.830 58.313 -1.484 RESID 144 (M): CB 31.919 31.919 32.580 -0.661 RESID 144 (M): H 7.299 7.299 8.194 -0.895 RESID 145 (M): N 115.614 115.614 118.790 -3.176 RESID 145 (M): HA 4.297 4.297 4.168 0.129 RESID 145 (M): CA 55.443 55.443 57.636 -2.193 RESID 145 (M): CB 33.556 33.556 32.754 0.802 RESID 145 (M): H 7.727 7.727 8.169 -0.442 RESID 146 (T): N 110.331 110.331 115.317 -4.986 RESID 146 (T): HA 4.283 4.283 4.375 -0.092 RESID 146 (T): CA 62.323 62.323 61.078 1.245 RESID 146 (T): CB 70.214 70.214 67.122 3.092 RESID 146 (T): H 7.591 7.591 7.879 -0.288 RESID 147 (A): N 126.381 126.381 125.332 1.049 RESID 147 (A): HA 4.319 4.319 4.289 0.030 RESID 147 (A): CA 52.896 52.896 52.526 0.370 RESID 147 (A): CB 19.066 19.066 18.766 0.300 RESID 147 (A): H 7.564 7.564 7.336 0.228 N HA C CA CB H RESID 84 (E): 1.723 -0.031 ----- 0.174 1.161 -1.167 RESID 85 (I): 1.831 0.027 ----- 1.018 -0.079 0.458 RESID 86 (R): 1.999 0.120 ----- 0.915 -0.434 0.971 RESID 87 (E): -0.274 -0.095 ----- 0.551 0.068 -0.262 RESID 88 (A): -0.957 0.473 ----- 0.711 0.031 -0.340 RESID 89 (F): 0.392 -0.186 ----- 1.377 0.418 1.079 RESID 90 (R): -2.628 0.001 ----- 0.717 1.390 0.346 RESID 91 (V): 0.490 -0.270 ----- 0.296 -0.417 0.111 RESID 92 (F): -0.701 -0.187 ----- 2.817 2.877 -0.517 RESID 93 (D): -2.986 -0.160 ----- -1.040 -1.623 0.136 RESID 94 (K): -1.012 -0.241 ----- 0.943 -0.218 -1.195 RESID 95 (D): -3.276 0.150 ----- -2.128 -1.395 -0.160 RESID 96 (G): -1.553 ----- ----- 1.583 ----- -0.579 RESID 97 (N): 1.512 -0.113 ----- 0.360 -2.255 -0.658 RESID 98 (G): 3.959 ----- ----- -0.789 ----- 1.696 RESID 99 (Y): -1.880 -0.085 ----- -0.389 1.830 -0.483 RESID 100 (I): 0.995 0.495 ----- -0.330 1.603 1.517 RESID 101 (S): 0.110 0.486 ----- -1.192 1.841 0.208 RESID 102 (A): -3.735 -0.136 ----- 0.713 -0.457 0.401 RESID 103 (A): -2.014 0.086 ----- 0.325 0.080 0.295 RESID 104 (E): 2.084 0.000 ----- 0.524 -0.121 -0.549 RESID 105 (L): 0.880 0.137 ----- 1.286 0.172 0.325 RESID 106 (R): -0.482 -0.242 ----- 0.590 0.644 0.605 RESID 107 (H): 1.223 -0.073 ----- 0.884 0.600 0.231 RESID 108 (V): -0.391 -0.159 ----- 1.155 0.381 0.157 RESID 109 (M): -3.628 0.277 ----- -1.971 -2.785 0.544 RESID 110 (T): 2.579 0.196 ----- -0.550 0.505 0.648 RESID 111 (N): 4.639 -0.135 ----- 1.132 -0.334 0.467 RESID 112 (L): -0.810 0.135 ----- -0.246 -0.185 -0.175 RESID 113 (G): 0.509 ----- ----- 0.428 ----- 0.066 RESID 114 (E): -3.800 0.189 ----- -0.823 1.239 -0.361 RESID 115 (K): -1.360 0.160 ----- -0.618 0.635 0.199 RESID 116 (L): 0.608 0.539 ----- -0.712 2.153 0.193 RESID 117 (T): 2.454 0.241 ----- -0.014 1.140 -0.215 RESID 118 (D): 0.024 -0.130 ----- 0.223 -0.998 0.047 RESID 119 (E): 0.991 0.005 ----- 0.351 -0.322 -0.155 RESID 120 (E): -1.354 -0.064 ----- 0.301 0.425 0.571 RESID 121 (V): 0.529 -0.157 ----- -0.047 -0.031 -0.383 RESID 122 (D): -1.092 0.099 ----- -0.035 -0.302 -0.182 RESID 123 (E): -0.468 -0.022 ----- 0.318 0.056 0.011 RESID 124 (M): 2.072 -0.041 ----- 0.783 0.527 0.080 RESID 125 (I): 3.930 -0.245 ----- 0.836 -1.107 0.401 RESID 126 (R): -2.314 0.048 ----- 0.247 0.233 0.356 RESID 127 (E): 0.442 -0.249 ----- 1.883 -0.280 0.251 RESID 128 (A): -3.055 0.128 ----- -0.700 1.961 0.083 RESID 129 (D): -0.755 -0.193 ----- -1.003 -0.966 -0.055 RESID 130 (I): 3.006 -0.358 ----- 1.785 -0.836 -1.217 RESID 131 (D): -4.876 -0.004 ----- -0.951 -1.661 -0.757 RESID 132 (G): 0.079 ----- ----- 2.298 ----- -0.938 RESID 133 (D): -1.037 -0.009 ----- -0.780 -1.161 -0.188 RESID 134 (G): 4.085 ----- ----- 0.954 ----- 2.000 RESID 135 (Q): -2.777 0.329 ----- -0.525 -0.192 0.251 RESID 136 (V): 5.040 0.716 ----- -0.038 3.300 0.978 RESID 137 (N): 3.764 -0.050 ----- 0.484 -1.630 1.222 RESID 138 (Y): -2.481 0.331 ----- -0.882 -0.473 -0.499 RESID 139 (E): 0.728 -0.282 ----- 0.300 -0.089 -0.240 RESID 140 (E): -0.697 -0.144 ----- -0.339 0.040 -0.351 RESID 141 (F): 1.856 -0.606 ----- 0.139 0.928 -0.122 RESID 142 (V): 0.138 -0.370 ----- 0.136 0.173 0.707 RESID 143 (Q): -0.608 -0.064 ----- -0.134 -0.810 -0.372 RESID 144 (M): -1.036 0.056 ----- -1.484 -0.661 -0.895 RESID 145 (M): -3.176 0.129 ----- -2.193 0.802 -0.442 RESID 146 (T): -4.986 -0.092 ----- 1.245 3.092 -0.288 RESID 147 (A): 1.049 0.030 ----- 0.370 0.300 0.228 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 65 Average Difference: 0.131 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 70 Average Difference: -0.040 +/- 0.253 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: 1.001 ppm Count: 65 Average Difference: -0.181 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 60 Average Difference: -0.154 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 65 Average Difference: -0.056 +/- 0.648 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 121.167 -1.473 RESID 83 (E): HA 4.059 4.059 4.012 0.047 RESID 83 (E): CA 59.784 59.784 58.968 0.816 RESID 83 (E): CB 29.191 29.191 29.461 -0.270 RESID 83 (E): H 8.307 8.307 8.885 -0.578 RESID 84 (E): N 120.715 120.715 119.565 1.150 RESID 84 (E): HA 4.064 4.064 4.060 0.004 RESID 84 (E): CA 59.505 59.505 59.615 -0.110 RESID 84 (E): CB 30.028 30.028 29.419 0.609 RESID 84 (E): H 7.675 7.675 8.715 -1.040 RESID 85 (I): N 121.349 121.349 118.078 3.271 RESID 85 (I): HA 3.866 3.866 3.782 0.084 RESID 85 (I): CA 65.483 65.483 64.248 1.235 RESID 85 (I): CB 37.465 37.465 37.534 -0.069 RESID 85 (I): H 7.940 7.940 7.351 0.589 RESID 86 (R): N 122.126 122.126 120.785 1.341 RESID 86 (R): HA 4.223 4.223 4.193 0.030 RESID 86 (R): CA 60.172 60.172 60.002 0.170 RESID 86 (R): CB 29.624 29.624 30.080 -0.456 RESID 86 (R): H 8.535 8.535 7.883 0.652 RESID 87 (E): N 118.362 118.362 119.410 -1.048 RESID 87 (E): HA 4.067 4.067 4.144 -0.077 RESID 87 (E): CA 59.261 59.261 59.289 -0.028 RESID 87 (E): CB 29.515 29.515 29.820 -0.305 RESID 87 (E): H 8.232 8.232 8.511 -0.279 RESID 88 (A): N 121.569 121.569 122.379 -0.810 RESID 88 (A): HA 4.205 4.205 4.098 0.107 RESID 88 (A): CA 55.505 55.505 55.145 0.360 RESID 88 (A): CB 17.919 17.919 18.053 -0.134 RESID 88 (A): H 8.011 8.011 7.898 0.113 RESID 89 (F): N 119.066 119.066 119.683 -0.617 RESID 89 (F): HA 3.295 3.295 3.539 -0.244 RESID 89 (F): CA 62.428 62.428 61.562 0.866 RESID 89 (F): CB 39.058 39.058 39.205 -0.147 RESID 89 (F): H 8.682 8.682 8.132 0.550 RESID 90 (R): N 115.506 115.506 119.032 -3.526 RESID 90 (R): HA 3.894 3.894 4.058 -0.164 RESID 90 (R): CA 58.779 58.779 58.564 0.215 RESID 90 (R): CB 30.526 30.526 29.550 0.976 RESID 90 (R): H 7.803 7.803 7.589 0.214 RESID 91 (V): N 118.528 118.528 119.076 -0.548 RESID 91 (V): HA 3.498 3.498 3.789 -0.291 RESID 91 (V): CA 65.886 65.886 66.702 -0.816 RESID 91 (V): CB 31.135 31.135 31.569 -0.434 RESID 91 (V): H 7.457 7.457 8.005 -0.548 RESID 92 (F): N 114.999 114.999 119.878 -4.879 RESID 92 (F): HA 4.182 4.182 4.265 -0.083 RESID 92 (F): CA 60.728 60.728 58.999 1.729 RESID 92 (F): CB 41.596 41.596 38.688 2.908 RESID 92 (F): H 7.119 7.119 8.418 -1.299 RESID 93 (D): N 116.105 116.105 117.612 -1.507 RESID 93 (D): HA 4.609 4.609 4.814 -0.205 RESID 93 (D): CA 52.575 52.575 53.371 -0.796 RESID 93 (D): CB 38.699 38.699 40.009 -1.310 RESID 93 (D): H 7.966 7.966 7.888 0.078 RESID 94 (K): N 126.306 126.306 127.174 -0.868 RESID 94 (K): HA 3.956 3.956 4.315 -0.359 RESID 94 (K): CA 59.124 59.124 57.844 1.280 RESID 94 (K): CB 32.783 32.783 32.974 -0.191 RESID 94 (K): H 7.912 7.912 8.718 -0.806 RESID 95 (D): N 114.408 114.408 117.984 -3.576 RESID 95 (D): HA 4.574 4.574 4.430 0.144 RESID 95 (D): CA 53.094 53.094 55.120 -2.026 RESID 95 (D): CB 39.625 39.625 41.252 -1.627 RESID 95 (D): H 8.210 8.210 8.060 0.150 RESID 96 (G): N 109.216 109.216 109.644 -0.428 RESID 96 (G): CA 47.204 47.204 45.137 2.067 RESID 96 (G): H 7.789 7.789 8.682 -0.893 RESID 97 (N): N 119.756 119.756 118.529 1.227 RESID 97 (N): HA 4.670 4.670 4.715 -0.045 RESID 97 (N): CA 52.817 52.817 52.506 0.311 RESID 97 (N): CB 38.260 38.260 39.511 -1.251 RESID 97 (N): H 8.376 8.376 8.463 -0.087 RESID 98 (G): N 112.788 112.788 108.806 3.982 RESID 98 (G): CA 45.075 45.075 45.423 -0.348 RESID 98 (G): H 10.652 10.652 8.996 1.656 RESID 99 (Y): N 116.107 116.107 116.690 -0.583 RESID 99 (Y): HA 5.061 5.061 4.919 0.142 RESID 99 (Y): CA 56.262 56.262 56.209 0.054 RESID 99 (Y): CB 43.007 43.007 41.841 1.166 RESID 99 (Y): H 7.674 7.674 7.375 0.299 RESID 100 (I): N 127.280 127.280 123.158 4.122 RESID 100 (I): HA 4.720 4.720 4.036 0.684 RESID 100 (I): CA 61.231 61.231 61.354 -0.123 RESID 100 (I): CB 39.342 39.342 37.313 2.029 RESID 100 (I): H 10.172 10.172 8.739 1.433 RESID 101 (S): N 123.721 123.721 123.343 0.378 RESID 101 (S): HA 4.959 4.959 4.557 0.402 RESID 101 (S): CA 55.629 55.629 56.865 -1.236 RESID 101 (S): CB 66.984 66.984 64.953 2.031 RESID 101 (S): H 8.978 8.978 8.352 0.626 RESID 102 (A): N 123.086 123.086 128.504 -5.418 RESID 102 (A): HA 3.920 3.920 4.021 -0.101 RESID 102 (A): CA 55.987 55.987 55.256 0.731 RESID 102 (A): CB 18.036 18.036 18.561 -0.525 RESID 102 (A): H 9.212 9.212 9.028 0.184 RESID 103 (A): N 118.515 118.515 120.554 -2.039 RESID 103 (A): HA 4.066 4.066 3.958 0.108 RESID 103 (A): CA 55.277 55.277 54.828 0.449 RESID 103 (A): CB 18.403 18.403 18.351 0.052 RESID 103 (A): H 8.234 8.234 7.829 0.405 RESID 104 (E): N 120.368 120.368 118.106 2.262 RESID 104 (E): HA 4.052 4.052 4.024 0.028 RESID 104 (E): CA 59.617 59.617 58.836 0.782 RESID 104 (E): CB 29.263 29.263 29.335 -0.072 RESID 104 (E): H 7.863 7.863 8.336 -0.473 RESID 105 (L): N 121.416 121.416 121.314 0.102 RESID 105 (L): HA 4.187 4.187 3.921 0.266 RESID 105 (L): CA 58.561 58.561 57.513 1.048 RESID 105 (L): CB 42.122 42.122 41.931 0.191 RESID 105 (L): H 8.502 8.502 8.315 0.187 RESID 106 (R): N 118.344 118.344 118.478 -0.134 RESID 106 (R): HA 3.710 3.710 3.878 -0.168 RESID 106 (R): CA 60.063 60.063 59.827 0.236 RESID 106 (R): CB 30.399 30.399 29.648 0.751 RESID 106 (R): H 8.691 8.691 8.313 0.378 RESID 107 (H): N 119.487 119.487 119.396 0.091 RESID 107 (H): HA 4.307 4.307 4.326 -0.019 RESID 107 (H): CA 60.105 60.105 59.589 0.516 RESID 107 (H): CB 30.761 30.761 29.984 0.777 RESID 107 (H): H 7.960 7.960 7.510 0.450 RESID 108 (V): N 119.546 119.546 119.597 -0.051 RESID 108 (V): HA 3.513 3.513 3.447 0.066 RESID 108 (V): CA 66.746 66.746 65.907 0.839 RESID 108 (V): CB 31.783 31.783 31.250 0.534 RESID 108 (V): H 7.896 7.896 7.297 0.599 RESID 109 (M): N 115.613 115.613 118.757 -3.144 RESID 109 (M): HA 4.359 4.359 4.074 0.285 RESID 109 (M): CA 57.020 57.020 59.107 -2.087 RESID 109 (M): CB 29.108 29.108 32.267 -3.159 RESID 109 (M): H 8.348 8.348 8.230 0.118 RESID 110 (T): N 116.414 116.414 112.078 4.336 RESID 110 (T): HA 4.115 4.115 3.882 0.233 RESID 110 (T): CA 66.511 66.511 65.850 0.661 RESID 110 (T): CB 68.667 68.667 68.268 0.399 RESID 110 (T): H 8.318 8.318 8.160 0.158 RESID 111 (N): N 123.002 123.002 119.277 3.725 RESID 111 (N): HA 4.476 4.476 4.487 -0.011 RESID 111 (N): CA 55.892 55.892 55.107 0.785 RESID 111 (N): CB 38.279 38.279 38.473 -0.194 RESID 111 (N): H 7.792 7.792 7.586 0.206 RESID 112 (L): N 119.010 119.010 119.668 -0.658 RESID 112 (L): HA 4.331 4.331 4.210 0.121 RESID 112 (L): CA 55.619 55.619 56.238 -0.619 RESID 112 (L): CB 42.190 42.190 42.441 -0.251 RESID 112 (L): H 7.788 7.788 7.729 0.059 RESID 113 (G): N 106.844 106.844 105.673 1.171 RESID 113 (G): CA 45.330 45.330 45.012 0.318 RESID 113 (G): H 7.816 7.816 7.131 0.685 RESID 114 (E): N 120.325 120.325 124.052 -3.727 RESID 114 (E): HA 4.454 4.454 4.268 0.186 RESID 114 (E): CA 55.014 55.014 55.922 -0.908 RESID 114 (E): CB 30.494 30.494 29.140 1.354 RESID 114 (E): H 7.888 7.888 8.472 -0.584 RESID 115 (K): N 125.103 125.103 124.873 0.230 RESID 115 (K): HA 4.401 4.401 4.232 0.169 RESID 115 (K): CA 55.500 55.500 56.497 -0.997 RESID 115 (K): CB 31.970 31.970 32.867 -0.897 RESID 115 (K): H 8.576 8.576 8.256 0.320 RESID 116 (L): N 124.861 124.861 126.352 -1.491 RESID 116 (L): HA 4.759 4.759 4.740 0.019 RESID 116 (L): CA 54.130 54.130 52.988 1.142 RESID 116 (L): CB 44.629 44.629 44.584 0.046 RESID 116 (L): H 8.002 8.002 8.582 -0.580 RESID 117 (T): N 114.594 114.594 112.812 1.782 RESID 117 (T): HA 4.601 4.601 4.345 0.256 RESID 117 (T): CA 60.777 60.777 61.058 -0.281 RESID 117 (T): CB 71.180 71.180 70.393 0.787 RESID 117 (T): H 9.238 9.238 9.371 -0.133 RESID 118 (D): N 121.017 121.017 120.876 0.141 RESID 118 (D): HA 4.216 4.216 4.310 -0.094 RESID 118 (D): CA 58.138 58.138 58.434 -0.296 RESID 118 (D): CB 39.658 39.658 40.882 -1.224 RESID 118 (D): H 8.854 8.854 8.825 0.029 RESID 119 (E): N 119.262 119.262 118.376 0.886 RESID 119 (E): HA 4.113 4.113 4.110 0.003 RESID 119 (E): CA 59.919 59.919 59.489 0.430 RESID 119 (E): CB 29.132 29.132 29.313 -0.181 RESID 119 (E): H 8.629 8.629 8.772 -0.143 RESID 120 (E): N 118.567 118.567 120.312 -1.745 RESID 120 (E): HA 4.074 4.074 4.100 -0.026 RESID 120 (E): CA 59.391 59.391 59.197 0.194 RESID 120 (E): CB 30.211 30.211 29.742 0.469 RESID 120 (E): H 8.097 8.097 7.559 0.538 RESID 121 (V): N 120.686 120.686 120.052 0.634 RESID 121 (V): HA 3.465 3.465 3.655 -0.190 RESID 121 (V): CA 66.809 66.809 67.018 -0.209 RESID 121 (V): CB 31.587 31.587 31.512 0.075 RESID 121 (V): H 7.969 7.969 8.509 -0.540 RESID 122 (D): N 119.330 119.330 120.360 -1.030 RESID 122 (D): HA 4.348 4.348 4.302 0.046 RESID 122 (D): CA 57.868 57.868 57.716 0.152 RESID 122 (D): CB 40.541 40.541 40.813 -0.272 RESID 122 (D): H 7.972 7.972 8.298 -0.326 RESID 123 (E): N 119.682 119.682 119.880 -0.198 RESID 123 (E): HA 3.975 3.975 3.956 0.019 RESID 123 (E): CA 59.521 59.521 59.250 0.271 RESID 123 (E): CB 29.566 29.566 29.557 0.009 RESID 123 (E): H 8.016 8.016 8.101 -0.085 RESID 124 (M): N 119.466 119.466 117.447 2.019 RESID 124 (M): HA 4.123 4.123 4.169 -0.046 RESID 124 (M): CA 60.111 60.111 59.527 0.584 RESID 124 (M): CB 33.358 33.358 32.662 0.696 RESID 124 (M): H 7.825 7.825 7.747 0.078 RESID 125 (I): N 119.195 119.195 118.106 1.089 RESID 125 (I): HA 3.821 3.821 3.998 -0.177 RESID 125 (I): CA 63.732 63.732 61.471 2.261 RESID 125 (I): CB 36.277 36.277 37.463 -1.186 RESID 125 (I): H 7.952 7.952 7.401 0.551 RESID 126 (R): N 118.673 118.673 119.037 -0.364 RESID 126 (R): HA 4.063 4.063 4.070 -0.007 RESID 126 (R): CA 59.825 59.825 59.438 0.387 RESID 126 (R): CB 30.427 30.427 30.115 0.312 RESID 126 (R): H 8.492 8.492 8.218 0.274 RESID 127 (E): N 116.432 116.432 115.974 0.458 RESID 127 (E): HA 4.036 4.036 4.252 -0.216 RESID 127 (E): CA 58.676 58.676 56.852 1.824 RESID 127 (E): CB 29.842 29.842 30.356 -0.514 RESID 127 (E): H 7.944 7.944 7.788 0.156 RESID 128 (A): N 118.021 118.021 120.342 -2.321 RESID 128 (A): HA 4.466 4.466 4.391 0.075 RESID 128 (A): CA 51.798 51.798 52.475 -0.677 RESID 128 (A): CB 22.115 22.115 20.355 1.760 RESID 128 (A): H 7.195 7.195 7.245 -0.050 RESID 129 (D): N 117.984 117.984 119.559 -1.575 RESID 129 (D): HA 4.494 4.494 4.828 -0.334 RESID 129 (D): CA 54.472 54.472 54.339 0.133 RESID 129 (D): CB 40.753 40.753 40.584 0.169 RESID 129 (D): H 8.024 8.024 8.292 -0.268 RESID 130 (I): N 127.861 127.861 125.800 2.061 RESID 130 (I): HA 3.918 3.918 4.079 -0.161 RESID 130 (I): CA 63.240 63.240 62.154 1.086 RESID 130 (I): CB 38.809 38.809 38.761 0.048 RESID 130 (I): H 8.302 8.302 9.077 -0.775 RESID 131 (D): N 116.838 116.838 120.726 -3.888 RESID 131 (D): HA 4.541 4.541 4.474 0.067 RESID 131 (D): CA 54.045 54.045 54.850 -0.805 RESID 131 (D): CB 39.947 39.947 41.322 -1.375 RESID 131 (D): H 8.350 8.350 8.792 -0.442 RESID 132 (G): N 108.737 108.737 109.822 -1.085 RESID 132 (G): CA 47.528 47.528 45.498 2.030 RESID 132 (G): H 7.634 7.634 8.500 -0.866 RESID 133 (D): N 120.912 120.912 120.245 0.667 RESID 133 (D): HA 4.486 4.486 4.616 -0.130 RESID 133 (D): CA 53.799 53.799 53.794 0.005 RESID 133 (D): CB 40.223 40.223 42.679 -2.456 RESID 133 (D): H 8.390 8.390 8.723 -0.333 RESID 134 (G): N 112.792 112.792 109.879 2.913 RESID 134 (G): CA 45.957 45.957 45.116 0.841 RESID 134 (G): H 10.276 10.276 9.071 1.205 RESID 135 (Q): N 115.190 115.190 118.478 -3.288 RESID 135 (Q): HA 4.960 4.960 4.636 0.324 RESID 135 (Q): CA 53.311 53.311 53.914 -0.603 RESID 135 (Q): CB 32.662 32.662 33.236 -0.574 RESID 135 (Q): H 7.993 7.993 8.064 -0.071 RESID 136 (V): N 125.623 125.623 120.063 5.560 RESID 136 (V): HA 5.230 5.230 4.461 0.769 RESID 136 (V): CA 61.782 61.782 61.592 0.190 RESID 136 (V): CB 33.899 33.899 31.495 2.404 RESID 136 (V): H 9.081 9.081 8.297 0.784 RESID 137 (N): N 129.390 129.390 125.938 3.452 RESID 137 (N): HA 5.331 5.331 5.401 -0.070 RESID 137 (N): CA 51.131 51.131 51.109 0.022 RESID 137 (N): CB 38.423 38.423 40.264 -1.841 RESID 137 (N): H 9.602 9.602 8.330 1.272 RESID 138 (Y): N 118.471 118.471 121.018 -2.547 RESID 138 (Y): HA 3.400 3.400 3.624 -0.224 RESID 138 (Y): CA 62.542 62.542 63.266 -0.724 RESID 138 (Y): CB 37.957 37.957 38.279 -0.322 RESID 138 (Y): H 8.361 8.361 9.119 -0.758 RESID 139 (E): N 118.571 118.571 118.116 0.455 RESID 139 (E): HA 3.634 3.634 3.993 -0.359 RESID 139 (E): CA 60.285 60.285 60.514 -0.229 RESID 139 (E): CB 28.798 28.798 29.069 -0.271 RESID 139 (E): H 8.061 8.061 8.816 -0.755 RESID 140 (E): N 119.901 119.901 120.407 -0.506 RESID 140 (E): HA 3.882 3.882 4.069 -0.187 RESID 140 (E): CA 58.783 58.783 59.100 -0.317 RESID 140 (E): CB 29.693 29.693 29.568 0.125 RESID 140 (E): H 8.699 8.699 9.197 -0.498 RESID 141 (F): N 123.530 123.530 121.493 2.037 RESID 141 (F): HA 3.555 3.555 4.194 -0.639 RESID 141 (F): CA 61.934 61.934 61.340 0.594 RESID 141 (F): CB 40.046 40.046 38.972 1.073 RESID 141 (F): H 8.604 8.604 8.541 0.063 RESID 142 (V): N 119.574 119.574 119.365 0.209 RESID 142 (V): HA 3.039 3.039 3.383 -0.344 RESID 142 (V): CA 67.003 67.003 66.410 0.593 RESID 142 (V): CB 31.519 31.519 31.466 0.052 RESID 142 (V): H 8.728 8.728 7.985 0.743 RESID 143 (Q): N 118.463 118.463 119.338 -0.875 RESID 143 (Q): HA 3.836 3.836 3.932 -0.096 RESID 143 (Q): CA 58.888 58.888 58.734 0.154 RESID 143 (Q): CB 28.024 28.024 28.628 -0.604 RESID 143 (Q): H 7.528 7.528 8.319 -0.791 RESID 144 (M): N 117.042 117.042 117.595 -0.553 RESID 144 (M): HA 4.188 4.188 4.088 0.100 RESID 144 (M): CA 56.830 56.830 58.245 -1.415 RESID 144 (M): CB 31.919 31.919 32.706 -0.787 RESID 144 (M): H 7.299 7.299 8.028 -0.729 RESID 145 (M): N 115.614 115.614 116.858 -1.244 RESID 145 (M): HA 4.297 4.297 4.188 0.109 RESID 145 (M): CA 55.443 55.443 58.397 -2.954 RESID 145 (M): CB 33.556 33.556 33.202 0.354 RESID 145 (M): H 7.727 7.727 7.554 0.173 RESID 146 (T): N 110.331 110.331 115.926 -5.595 RESID 146 (T): HA 4.283 4.283 4.353 -0.070 RESID 146 (T): CA 62.323 62.323 61.501 0.822 RESID 146 (T): CB 70.214 70.214 66.966 3.248 RESID 146 (T): H 7.591 7.591 7.924 -0.333 RESID 147 (A): N 126.381 126.381 124.863 1.518 RESID 147 (A): HA 4.319 4.319 4.492 -0.173 RESID 147 (A): CA 52.896 52.896 51.264 1.632 RESID 147 (A): CB 19.066 19.066 20.545 -1.479 RESID 147 (A): H 7.564 7.564 7.364 0.200 N HA C CA CB H RESID 84 (E): 1.150 0.004 ----- -0.110 0.609 -1.040 RESID 85 (I): 3.271 0.084 ----- 1.235 -0.069 0.589 RESID 86 (R): 1.341 0.030 ----- 0.170 -0.456 0.652 RESID 87 (E): -1.048 -0.077 ----- -0.028 -0.305 -0.279 RESID 88 (A): -0.810 0.107 ----- 0.360 -0.134 0.113 RESID 89 (F): -0.617 -0.244 ----- 0.866 -0.147 0.550 RESID 90 (R): -3.526 -0.164 ----- 0.215 0.976 0.214 RESID 91 (V): -0.548 -0.291 ----- -0.816 -0.434 -0.548 RESID 92 (F): -4.879 -0.083 ----- 1.729 2.908 -1.299 RESID 93 (D): -1.507 -0.205 ----- -0.796 -1.310 0.078 RESID 94 (K): -0.868 -0.359 ----- 1.280 -0.191 -0.806 RESID 95 (D): -3.576 0.144 ----- -2.026 -1.627 0.150 RESID 96 (G): -0.428 ----- ----- 2.067 ----- -0.893 RESID 97 (N): 1.227 -0.045 ----- 0.311 -1.251 -0.087 RESID 98 (G): 3.982 ----- ----- -0.348 ----- 1.656 RESID 99 (Y): -0.583 0.142 ----- 0.054 1.166 0.299 RESID 100 (I): 4.122 0.684 ----- -0.123 2.029 1.433 RESID 101 (S): 0.378 0.402 ----- -1.236 2.031 0.626 RESID 102 (A): -5.418 -0.101 ----- 0.731 -0.525 0.184 RESID 103 (A): -2.039 0.108 ----- 0.449 0.052 0.405 RESID 104 (E): 2.262 0.028 ----- 0.782 -0.072 -0.473 RESID 105 (L): 0.102 0.266 ----- 1.048 0.191 0.187 RESID 106 (R): -0.134 -0.168 ----- 0.236 0.751 0.378 RESID 107 (H): 0.091 -0.019 ----- 0.516 0.777 0.450 RESID 108 (V): -0.051 0.066 ----- 0.839 0.534 0.599 RESID 109 (M): -3.144 0.285 ----- -2.087 -3.159 0.118 RESID 110 (T): 4.336 0.233 ----- 0.661 0.399 0.158 RESID 111 (N): 3.725 -0.011 ----- 0.785 -0.194 0.206 RESID 112 (L): -0.658 0.121 ----- -0.619 -0.251 0.059 RESID 113 (G): 1.171 ----- ----- 0.318 ----- 0.685 RESID 114 (E): -3.727 0.186 ----- -0.908 1.354 -0.584 RESID 115 (K): 0.230 0.169 ----- -0.997 -0.897 0.320 RESID 116 (L): -1.491 0.019 ----- 1.142 0.046 -0.580 RESID 117 (T): 1.782 0.256 ----- -0.281 0.787 -0.133 RESID 118 (D): 0.141 -0.094 ----- -0.296 -1.224 0.029 RESID 119 (E): 0.886 0.003 ----- 0.430 -0.181 -0.143 RESID 120 (E): -1.745 -0.026 ----- 0.194 0.469 0.538 RESID 121 (V): 0.634 -0.190 ----- -0.209 0.075 -0.540 RESID 122 (D): -1.030 0.046 ----- 0.152 -0.272 -0.326 RESID 123 (E): -0.198 0.019 ----- 0.271 0.009 -0.085 RESID 124 (M): 2.019 -0.046 ----- 0.584 0.696 0.078 RESID 125 (I): 1.089 -0.177 ----- 2.261 -1.186 0.551 RESID 126 (R): -0.364 -0.007 ----- 0.387 0.312 0.274 RESID 127 (E): 0.458 -0.216 ----- 1.824 -0.514 0.156 RESID 128 (A): -2.321 0.075 ----- -0.677 1.760 -0.050 RESID 129 (D): -1.575 -0.334 ----- 0.133 0.169 -0.268 RESID 130 (I): 2.061 -0.161 ----- 1.086 0.048 -0.775 RESID 131 (D): -3.888 0.067 ----- -0.805 -1.375 -0.442 RESID 132 (G): -1.085 ----- ----- 2.030 ----- -0.866 RESID 133 (D): 0.667 -0.130 ----- 0.005 -2.456 -0.333 RESID 134 (G): 2.913 ----- ----- 0.841 ----- 1.205 RESID 135 (Q): -3.288 0.324 ----- -0.603 -0.574 -0.071 RESID 136 (V): 5.560 0.769 ----- 0.190 2.404 0.784 RESID 137 (N): 3.452 -0.070 ----- 0.022 -1.841 1.272 RESID 138 (Y): -2.547 -0.224 ----- -0.724 -0.322 -0.758 RESID 139 (E): 0.455 -0.359 ----- -0.229 -0.271 -0.755 RESID 140 (E): -0.506 -0.187 ----- -0.317 0.125 -0.498 RESID 141 (F): 2.037 -0.639 ----- 0.594 1.073 0.063 RESID 142 (V): 0.209 -0.344 ----- 0.593 0.052 0.743 RESID 143 (Q): -0.875 -0.096 ----- 0.154 -0.604 -0.791 RESID 144 (M): -0.553 0.100 ----- -1.415 -0.787 -0.729 RESID 145 (M): -1.244 0.109 ----- -2.954 0.354 0.173 RESID 146 (T): -5.595 -0.070 ----- 0.822 3.248 -0.333 RESID 147 (A): 1.518 -0.173 ----- 1.632 -1.479 0.200 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 65 Average Difference: 0.155 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 70 Average Difference: -0.034 +/- 0.255 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: 0.994 ppm Count: 65 Average Difference: -0.188 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 60 Average Difference: -0.017 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 65 Average Difference: -0.017 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 83 (E): N 119.694 119.694 119.903 -0.209 RESID 83 (E): HA 4.059 4.059 3.982 0.077 RESID 83 (E): CA 59.784 59.784 60.313 -0.529 RESID 83 (E): CB 29.191 29.191 29.287 -0.096 RESID 83 (E): H 8.307 8.307 8.660 -0.353 RESID 84 (E): N 120.715 120.715 119.007 1.708 RESID 84 (E): HA 4.064 4.064 4.156 -0.092 RESID 84 (E): CA 59.505 59.505 59.235 0.270 RESID 84 (E): CB 30.028 30.028 29.063 0.965 RESID 84 (E): H 7.675 7.675 8.759 -1.084 RESID 85 (I): N 121.349 121.349 119.705 1.644 RESID 85 (I): HA 3.866 3.866 3.899 -0.033 RESID 85 (I): CA 65.483 65.483 64.337 1.146 RESID 85 (I): CB 37.465 37.465 37.704 -0.239 RESID 85 (I): H 7.940 7.940 7.271 0.669 RESID 86 (R): N 122.126 122.126 120.699 1.427 RESID 86 (R): HA 4.223 4.223 4.275 -0.052 RESID 86 (R): CA 60.172 60.172 59.990 0.182 RESID 86 (R): CB 29.624 29.624 30.334 -0.710 RESID 86 (R): H 8.535 8.535 8.080 0.455 RESID 87 (E): N 118.362 118.362 118.211 0.151 RESID 87 (E): HA 4.067 4.067 4.181 -0.114 RESID 87 (E): CA 59.261 59.261 58.659 0.602 RESID 87 (E): CB 29.515 29.515 29.256 0.259 RESID 87 (E): H 8.232 8.232 8.486 -0.254 RESID 88 (A): N 121.569 121.569 122.930 -1.361 RESID 88 (A): HA 4.205 4.205 4.237 -0.032 RESID 88 (A): CA 55.505 55.505 55.099 0.406 RESID 88 (A): CB 17.919 17.919 18.156 -0.237 RESID 88 (A): H 8.011 8.011 7.938 0.073 RESID 89 (F): N 119.066 119.066 119.534 -0.468 RESID 89 (F): HA 3.295 3.295 3.442 -0.147 RESID 89 (F): CA 62.428 62.428 61.369 1.059 RESID 89 (F): CB 39.058 39.058 38.824 0.234 RESID 89 (F): H 8.682 8.682 7.639 1.043 RESID 90 (R): N 115.506 115.506 118.988 -3.482 RESID 90 (R): HA 3.894 3.894 3.923 -0.029 RESID 90 (R): CA 58.779 58.779 58.517 0.262 RESID 90 (R): CB 30.526 30.526 29.419 1.107 RESID 90 (R): H 7.803 7.803 7.475 0.328 RESID 91 (V): N 118.528 118.528 118.510 0.018 RESID 91 (V): HA 3.498 3.498 3.804 -0.306 RESID 91 (V): CA 65.886 65.886 65.958 -0.072 RESID 91 (V): CB 31.135 31.135 31.653 -0.518 RESID 91 (V): H 7.457 7.457 7.624 -0.167 RESID 92 (F): N 114.999 114.999 117.772 -2.773 RESID 92 (F): HA 4.182 4.182 4.232 -0.050 RESID 92 (F): CA 60.728 60.728 60.148 0.580 RESID 92 (F): CB 41.596 41.596 39.144 2.452 RESID 92 (F): H 7.119 7.119 8.102 -0.983 RESID 93 (D): N 116.105 116.105 118.427 -2.322 RESID 93 (D): HA 4.609 4.609 4.741 -0.132 RESID 93 (D): CA 52.575 52.575 52.648 -0.073 RESID 93 (D): CB 38.699 38.699 38.790 -0.091 RESID 93 (D): H 7.966 7.966 8.033 -0.067 RESID 94 (K): N 126.306 126.306 123.884 2.422 RESID 94 (K): HA 3.956 3.956 4.007 -0.051 RESID 94 (K): CA 59.124 59.124 58.721 0.403 RESID 94 (K): CB 32.783 32.783 32.444 0.339 RESID 94 (K): H 7.912 7.912 8.047 -0.135 RESID 95 (D): N 114.408 114.408 117.102 -2.694 RESID 95 (D): HA 4.574 4.574 4.440 0.134 RESID 95 (D): CA 53.094 53.094 55.259 -2.165 RESID 95 (D): CB 39.625 39.625 41.395 -1.770 RESID 95 (D): H 8.210 8.210 8.366 -0.156 RESID 96 (G): N 109.216 109.216 110.249 -1.033 RESID 96 (G): CA 47.204 47.204 45.393 1.811 RESID 96 (G): H 7.789 7.789 8.318 -0.529 RESID 97 (N): N 119.756 119.756 119.393 0.363 RESID 97 (N): HA 4.670 4.670 4.803 -0.133 RESID 97 (N): CA 52.817 52.817 52.554 0.263 RESID 97 (N): CB 38.260 38.260 40.089 -1.829 RESID 97 (N): H 8.376 8.376 8.909 -0.533 RESID 98 (G): N 112.788 112.788 109.035 3.753 RESID 98 (G): CA 45.075 45.075 45.569 -0.494 RESID 98 (G): H 10.652 10.652 9.203 1.449 RESID 99 (Y): N 116.107 116.107 117.685 -1.578 RESID 99 (Y): HA 5.061 5.061 4.881 0.180 RESID 99 (Y): CA 56.262 56.262 56.761 -0.499 RESID 99 (Y): CB 43.007 43.007 41.217 1.790 RESID 99 (Y): H 7.674 7.674 7.838 -0.164 RESID 100 (I): N 127.280 127.280 125.829 1.451 RESID 100 (I): HA 4.720 4.720 4.106 0.614 RESID 100 (I): CA 61.231 61.231 61.694 -0.463 RESID 100 (I): CB 39.342 39.342 37.770 1.572 RESID 100 (I): H 10.172 10.172 8.814 1.358 RESID 101 (S): N 123.721 123.721 123.158 0.563 RESID 101 (S): HA 4.959 4.959 4.654 0.305 RESID 101 (S): CA 55.629 55.629 56.574 -0.945 RESID 101 (S): CB 66.984 66.984 65.133 1.851 RESID 101 (S): H 8.978 8.978 8.214 0.764 RESID 102 (A): N 123.086 123.086 127.688 -4.602 RESID 102 (A): HA 3.920 3.920 4.045 -0.125 RESID 102 (A): CA 55.987 55.987 55.503 0.484 RESID 102 (A): CB 18.036 18.036 18.614 -0.578 RESID 102 (A): H 9.212 9.212 9.124 0.088 RESID 103 (A): N 118.515 118.515 120.175 -1.660 RESID 103 (A): HA 4.066 4.066 4.000 0.066 RESID 103 (A): CA 55.277 55.277 54.603 0.673 RESID 103 (A): CB 18.403 18.403 18.320 0.083 RESID 103 (A): H 8.234 8.234 7.922 0.312 RESID 104 (E): N 120.368 120.368 117.873 2.495 RESID 104 (E): HA 4.052 4.052 4.067 -0.015 RESID 104 (E): CA 59.617 59.617 58.714 0.903 RESID 104 (E): CB 29.263 29.263 29.423 -0.160 RESID 104 (E): H 7.863 7.863 8.232 -0.369 RESID 105 (L): N 121.416 121.416 122.286 -0.870 RESID 105 (L): HA 4.187 4.187 4.078 0.109 RESID 105 (L): CA 58.561 58.561 57.537 1.024 RESID 105 (L): CB 42.122 42.122 42.061 0.061 RESID 105 (L): H 8.502 8.502 8.606 -0.104 RESID 106 (R): N 118.344 118.344 117.243 1.101 RESID 106 (R): HA 3.710 3.710 4.066 -0.356 RESID 106 (R): CA 60.063 60.063 59.059 1.004 RESID 106 (R): CB 30.399 30.399 29.892 0.507 RESID 106 (R): H 8.691 8.691 8.259 0.432 RESID 107 (H): N 119.487 119.487 118.618 0.869 RESID 107 (H): HA 4.307 4.307 4.675 -0.368 RESID 107 (H): CA 60.105 60.105 56.933 3.172 RESID 107 (H): CB 30.761 30.761 30.585 0.176 RESID 107 (H): H 7.960 7.960 7.748 0.212 RESID 108 (V): N 119.546 119.546 120.435 -0.889 RESID 108 (V): HA 3.513 3.513 3.853 -0.340 RESID 108 (V): CA 66.746 66.746 64.426 2.320 RESID 108 (V): CB 31.783 31.783 32.282 -0.499 RESID 108 (V): H 7.896 7.896 7.747 0.149 RESID 109 (M): N 115.613 115.613 118.849 -3.236 RESID 109 (M): HA 4.359 4.359 4.297 0.062 RESID 109 (M): CA 57.020 57.020 56.899 0.121 RESID 109 (M): CB 29.108 29.108 31.289 -2.181 RESID 109 (M): H 8.348 8.348 8.458 -0.110 RESID 110 (T): N 116.414 116.414 112.285 4.129 RESID 110 (T): HA 4.115 4.115 4.003 0.112 RESID 110 (T): CA 66.511 66.511 65.990 0.521 RESID 110 (T): CB 68.667 68.667 68.108 0.560 RESID 110 (T): H 8.318 8.318 7.803 0.515 RESID 111 (N): N 123.002 123.002 120.018 2.984 RESID 111 (N): HA 4.476 4.476 4.542 -0.066 RESID 111 (N): CA 55.892 55.892 54.675 1.217 RESID 111 (N): CB 38.279 38.279 38.518 -0.239 RESID 111 (N): H 7.792 7.792 7.609 0.183 RESID 112 (L): N 119.010 119.010 119.420 -0.410 RESID 112 (L): HA 4.331 4.331 4.125 0.206 RESID 112 (L): CA 55.619 55.619 56.453 -0.834 RESID 112 (L): CB 42.190 42.190 42.561 -0.371 RESID 112 (L): H 7.788 7.788 7.562 0.226 RESID 113 (G): N 106.844 106.844 105.490 1.354 RESID 113 (G): CA 45.330 45.330 45.083 0.247 RESID 113 (G): H 7.816 7.816 7.546 0.270 RESID 114 (E): N 120.325 120.325 124.929 -4.604 RESID 114 (E): HA 4.454 4.454 4.258 0.196 RESID 114 (E): CA 55.014 55.014 55.725 -0.711 RESID 114 (E): CB 30.494 30.494 28.815 1.679 RESID 114 (E): H 7.888 7.888 8.445 -0.557 RESID 115 (K): N 125.103 125.103 124.374 0.729 RESID 115 (K): HA 4.401 4.401 4.217 0.184 RESID 115 (K): CA 55.500 55.500 56.176 -0.676 RESID 115 (K): CB 31.970 31.970 32.252 -0.281 RESID 115 (K): H 8.576 8.576 7.858 0.718 RESID 116 (L): N 124.861 124.861 124.920 -0.059 RESID 116 (L): HA 4.759 4.759 4.491 0.268 RESID 116 (L): CA 54.130 54.130 53.594 0.536 RESID 116 (L): CB 44.629 44.629 42.111 2.518 RESID 116 (L): H 8.002 8.002 8.272 -0.270 RESID 117 (T): N 114.594 114.594 110.569 4.025 RESID 117 (T): HA 4.601 4.601 4.296 0.305 RESID 117 (T): CA 60.777 60.777 61.025 -0.248 RESID 117 (T): CB 71.180 71.180 70.012 1.168 RESID 117 (T): H 9.238 9.238 9.047 0.191 RESID 118 (D): N 121.017 121.017 121.220 -0.203 RESID 118 (D): HA 4.216 4.216 4.339 -0.123 RESID 118 (D): CA 58.138 58.138 57.811 0.327 RESID 118 (D): CB 39.658 39.658 40.739 -1.081 RESID 118 (D): H 8.854 8.854 8.782 0.072 RESID 119 (E): N 119.262 119.262 118.372 0.890 RESID 119 (E): HA 4.113 4.113 4.057 0.056 RESID 119 (E): CA 59.919 59.919 59.638 0.281 RESID 119 (E): CB 29.132 29.132 29.435 -0.303 RESID 119 (E): H 8.629 8.629 8.803 -0.174 RESID 120 (E): N 118.567 118.567 119.537 -0.970 RESID 120 (E): HA 4.074 4.074 4.113 -0.039 RESID 120 (E): CA 59.391 59.391 59.056 0.335 RESID 120 (E): CB 30.211 30.211 29.792 0.419 RESID 120 (E): H 8.097 8.097 7.513 0.584 RESID 121 (V): N 120.686 120.686 120.298 0.388 RESID 121 (V): HA 3.465 3.465 3.621 -0.156 RESID 121 (V): CA 66.809 66.809 67.231 -0.422 RESID 121 (V): CB 31.587 31.587 31.520 0.067 RESID 121 (V): H 7.969 7.969 8.269 -0.300 RESID 122 (D): N 119.330 119.330 120.306 -0.976 RESID 122 (D): HA 4.348 4.348 4.278 0.070 RESID 122 (D): CA 57.868 57.868 58.026 -0.159 RESID 122 (D): CB 40.541 40.541 40.885 -0.344 RESID 122 (D): H 7.972 7.972 8.131 -0.159 RESID 123 (E): N 119.682 119.682 119.782 -0.100 RESID 123 (E): HA 3.975 3.975 4.026 -0.051 RESID 123 (E): CA 59.521 59.521 59.220 0.301 RESID 123 (E): CB 29.566 29.566 29.674 -0.108 RESID 123 (E): H 8.016 8.016 7.712 0.304 RESID 124 (M): N 119.466 119.466 118.598 0.868 RESID 124 (M): HA 4.123 4.123 4.078 0.045 RESID 124 (M): CA 60.111 60.111 59.840 0.271 RESID 124 (M): CB 33.358 33.358 32.890 0.468 RESID 124 (M): H 7.825 7.825 8.278 -0.453 RESID 125 (I): N 119.195 119.195 118.082 1.113 RESID 125 (I): HA 3.821 3.821 3.871 -0.050 RESID 125 (I): CA 63.732 63.732 64.520 -0.788 RESID 125 (I): CB 36.277 36.277 37.698 -1.421 RESID 125 (I): H 7.952 7.952 8.089 -0.137 RESID 126 (R): N 118.673 118.673 119.864 -1.191 RESID 126 (R): HA 4.063 4.063 4.058 0.005 RESID 126 (R): CA 59.825 59.825 59.485 0.340 RESID 126 (R): CB 30.427 30.427 30.100 0.327 RESID 126 (R): H 8.492 8.492 8.459 0.033 RESID 127 (E): N 116.432 116.432 118.475 -2.043 RESID 127 (E): HA 4.036 4.036 4.159 -0.123 RESID 127 (E): CA 58.676 58.676 58.036 0.640 RESID 127 (E): CB 29.842 29.842 29.860 -0.019 RESID 127 (E): H 7.944 7.944 8.238 -0.294 RESID 128 (A): N 118.021 118.021 118.311 -0.290 RESID 128 (A): HA 4.466 4.466 4.459 0.007 RESID 128 (A): CA 51.798 51.798 51.247 0.551 RESID 128 (A): CB 22.115 22.115 19.862 2.253 RESID 128 (A): H 7.195 7.195 7.217 -0.022 RESID 129 (D): N 117.984 117.984 118.656 -0.672 RESID 129 (D): HA 4.494 4.494 5.023 -0.529 RESID 129 (D): CA 54.472 54.472 53.579 0.893 RESID 129 (D): CB 40.753 40.753 42.024 -1.271 RESID 129 (D): H 8.024 8.024 7.476 0.548 RESID 130 (I): N 127.861 127.861 126.097 1.764 RESID 130 (I): HA 3.918 3.918 4.228 -0.310 RESID 130 (I): CA 63.240 63.240 61.915 1.325 RESID 130 (I): CB 38.809 38.809 39.051 -0.242 RESID 130 (I): H 8.302 8.302 9.538 -1.236 RESID 131 (D): N 116.838 116.838 121.219 -4.381 RESID 131 (D): HA 4.541 4.541 4.537 0.003 RESID 131 (D): CA 54.045 54.045 54.761 -0.716 RESID 131 (D): CB 39.947 39.947 41.288 -1.341 RESID 131 (D): H 8.350 8.350 8.892 -0.542 RESID 132 (G): N 108.737 108.737 109.894 -1.157 RESID 132 (G): CA 47.528 47.528 45.485 2.043 RESID 132 (G): H 7.634 7.634 8.484 -0.850 RESID 133 (D): N 120.912 120.912 120.372 0.540 RESID 133 (D): HA 4.486 4.486 4.666 -0.180 RESID 133 (D): CA 53.799 53.799 53.808 -0.009 RESID 133 (D): CB 40.223 40.223 42.749 -2.526 RESID 133 (D): H 8.390 8.390 8.887 -0.497 RESID 134 (G): N 112.792 112.792 109.850 2.942 RESID 134 (G): CA 45.957 45.957 45.237 0.720 RESID 134 (G): H 10.276 10.276 9.191 1.085 RESID 135 (Q): N 115.190 115.190 117.080 -1.890 RESID 135 (Q): HA 4.960 4.960 4.831 0.129 RESID 135 (Q): CA 53.311 53.311 53.948 -0.637 RESID 135 (Q): CB 32.662 32.662 33.361 -0.699 RESID 135 (Q): H 7.993 7.993 7.535 0.458 RESID 136 (V): N 125.623 125.623 118.100 7.523 RESID 136 (V): HA 5.230 5.230 4.929 0.300 RESID 136 (V): CA 61.782 61.782 60.483 1.299 RESID 136 (V): CB 33.899 33.899 33.057 0.841 RESID 136 (V): H 9.081 9.081 8.388 0.693 RESID 137 (N): N 129.390 129.390 125.576 3.814 RESID 137 (N): HA 5.331 5.331 5.163 0.168 RESID 137 (N): CA 51.131 51.131 51.334 -0.203 RESID 137 (N): CB 38.423 38.423 39.793 -1.370 RESID 137 (N): H 9.602 9.602 8.387 1.215 RESID 138 (Y): N 118.471 118.471 120.633 -2.162 RESID 138 (Y): HA 3.400 3.400 3.367 0.033 RESID 138 (Y): CA 62.542 62.542 62.134 0.408 RESID 138 (Y): CB 37.957 37.957 38.040 -0.083 RESID 138 (Y): H 8.361 8.361 8.865 -0.504 RESID 139 (E): N 118.571 118.571 117.998 0.573 RESID 139 (E): HA 3.634 3.634 3.772 -0.138 RESID 139 (E): CA 60.285 60.285 60.115 0.170 RESID 139 (E): CB 28.798 28.798 28.948 -0.150 RESID 139 (E): H 8.061 8.061 8.276 -0.215 RESID 140 (E): N 119.901 119.901 119.951 -0.050 RESID 140 (E): HA 3.882 3.882 4.104 -0.222 RESID 140 (E): CA 58.783 58.783 58.770 0.013 RESID 140 (E): CB 29.693 29.693 29.725 -0.032 RESID 140 (E): H 8.699 8.699 9.091 -0.392 RESID 141 (F): N 123.530 123.530 122.260 1.270 RESID 141 (F): HA 3.555 3.555 4.163 -0.608 RESID 141 (F): CA 61.934 61.934 61.748 0.186 RESID 141 (F): CB 40.046 40.046 39.247 0.799 RESID 141 (F): H 8.604 8.604 8.510 0.094 RESID 142 (V): N 119.574 119.574 118.954 0.620 RESID 142 (V): HA 3.039 3.039 3.433 -0.394 RESID 142 (V): CA 67.003 67.003 66.561 0.442 RESID 142 (V): CB 31.519 31.519 31.220 0.299 RESID 142 (V): H 8.728 8.728 8.290 0.438 RESID 143 (Q): N 118.463 118.463 118.701 -0.238 RESID 143 (Q): HA 3.836 3.836 3.903 -0.067 RESID 143 (Q): CA 58.888 58.888 58.995 -0.107 RESID 143 (Q): CB 28.024 28.024 28.544 -0.520 RESID 143 (Q): H 7.528 7.528 7.450 0.078 RESID 144 (M): N 117.042 117.042 117.643 -0.601 RESID 144 (M): HA 4.188 4.188 4.183 0.005 RESID 144 (M): CA 56.830 56.830 57.377 -0.546 RESID 144 (M): CB 31.919 31.919 32.330 -0.411 RESID 144 (M): H 7.299 7.299 7.624 -0.325 RESID 145 (M): N 115.614 115.614 119.610 -3.996 RESID 145 (M): HA 4.297 4.297 4.137 0.160 RESID 145 (M): CA 55.443 55.443 58.067 -2.624 RESID 145 (M): CB 33.556 33.556 32.630 0.926 RESID 145 (M): H 7.727 7.727 8.203 -0.476 RESID 146 (T): N 110.331 110.331 112.526 -2.195 RESID 146 (T): HA 4.283 4.283 4.370 -0.087 RESID 146 (T): CA 62.323 62.323 61.181 1.143 RESID 146 (T): CB 70.214 70.214 67.666 2.548 RESID 146 (T): H 7.591 7.591 7.695 -0.104 RESID 147 (A): N 126.381 126.381 124.540 1.841 RESID 147 (A): HA 4.319 4.319 4.145 0.174 RESID 147 (A): CA 52.896 52.896 53.077 -0.180 RESID 147 (A): CB 19.066 19.066 19.399 -0.333 RESID 147 (A): H 7.564 7.564 7.144 0.420 N HA C CA CB H RESID 84 (E): 1.708 -0.092 ----- 0.270 0.965 -1.084 RESID 85 (I): 1.644 -0.033 ----- 1.146 -0.239 0.669 RESID 86 (R): 1.427 -0.052 ----- 0.182 -0.710 0.455 RESID 87 (E): 0.151 -0.114 ----- 0.602 0.259 -0.254 RESID 88 (A): -1.361 -0.032 ----- 0.406 -0.237 0.073 RESID 89 (F): -0.468 -0.147 ----- 1.059 0.234 1.043 RESID 90 (R): -3.482 -0.029 ----- 0.262 1.107 0.328 RESID 91 (V): 0.018 -0.306 ----- -0.072 -0.518 -0.167 RESID 92 (F): -2.773 -0.050 ----- 0.580 2.452 -0.983 RESID 93 (D): -2.322 -0.132 ----- -0.073 -0.091 -0.067 RESID 94 (K): 2.422 -0.051 ----- 0.403 0.339 -0.135 RESID 95 (D): -2.694 0.134 ----- -2.165 -1.770 -0.156 RESID 96 (G): -1.033 ----- ----- 1.811 ----- -0.529 RESID 97 (N): 0.363 -0.133 ----- 0.263 -1.829 -0.533 RESID 98 (G): 3.753 ----- ----- -0.494 ----- 1.449 RESID 99 (Y): -1.578 0.180 ----- -0.499 1.790 -0.164 RESID 100 (I): 1.451 0.614 ----- -0.463 1.572 1.358 RESID 101 (S): 0.563 0.305 ----- -0.945 1.851 0.764 RESID 102 (A): -4.602 -0.125 ----- 0.484 -0.578 0.088 RESID 103 (A): -1.660 0.066 ----- 0.673 0.083 0.312 RESID 104 (E): 2.495 -0.015 ----- 0.903 -0.160 -0.369 RESID 105 (L): -0.870 0.109 ----- 1.024 0.061 -0.104 RESID 106 (R): 1.101 -0.356 ----- 1.004 0.507 0.432 RESID 107 (H): 0.869 -0.368 ----- 3.172 0.176 0.212 RESID 108 (V): -0.889 -0.340 ----- 2.320 -0.499 0.149 RESID 109 (M): -3.236 0.062 ----- 0.121 -2.181 -0.110 RESID 110 (T): 4.129 0.112 ----- 0.521 0.560 0.515 RESID 111 (N): 2.984 -0.066 ----- 1.217 -0.239 0.183 RESID 112 (L): -0.410 0.206 ----- -0.834 -0.371 0.226 RESID 113 (G): 1.354 ----- ----- 0.247 ----- 0.270 RESID 114 (E): -4.604 0.196 ----- -0.711 1.679 -0.557 RESID 115 (K): 0.729 0.184 ----- -0.676 -0.281 0.718 RESID 116 (L): -0.059 0.268 ----- 0.536 2.518 -0.270 RESID 117 (T): 4.025 0.305 ----- -0.248 1.168 0.191 RESID 118 (D): -0.203 -0.123 ----- 0.327 -1.081 0.072 RESID 119 (E): 0.890 0.056 ----- 0.281 -0.303 -0.174 RESID 120 (E): -0.970 -0.039 ----- 0.335 0.419 0.584 RESID 121 (V): 0.388 -0.156 ----- -0.422 0.067 -0.300 RESID 122 (D): -0.976 0.070 ----- -0.159 -0.344 -0.159 RESID 123 (E): -0.100 -0.051 ----- 0.301 -0.108 0.304 RESID 124 (M): 0.868 0.045 ----- 0.271 0.468 -0.453 RESID 125 (I): 1.113 -0.050 ----- -0.788 -1.421 -0.137 RESID 126 (R): -1.191 0.005 ----- 0.340 0.327 0.033 RESID 127 (E): -2.043 -0.123 ----- 0.640 -0.019 -0.294 RESID 128 (A): -0.290 0.007 ----- 0.551 2.253 -0.022 RESID 129 (D): -0.672 -0.529 ----- 0.893 -1.271 0.548 RESID 130 (I): 1.764 -0.310 ----- 1.325 -0.242 -1.236 RESID 131 (D): -4.381 0.003 ----- -0.716 -1.341 -0.542 RESID 132 (G): -1.157 ----- ----- 2.043 ----- -0.850 RESID 133 (D): 0.540 -0.180 ----- -0.009 -2.526 -0.497 RESID 134 (G): 2.942 ----- ----- 0.720 ----- 1.085 RESID 135 (Q): -1.890 0.129 ----- -0.637 -0.699 0.458 RESID 136 (V): 7.523 0.300 ----- 1.299 0.841 0.693 RESID 137 (N): 3.814 0.168 ----- -0.203 -1.370 1.215 RESID 138 (Y): -2.162 0.033 ----- 0.408 -0.083 -0.504 RESID 139 (E): 0.573 -0.138 ----- 0.170 -0.150 -0.215 RESID 140 (E): -0.050 -0.222 ----- 0.013 -0.032 -0.392 RESID 141 (F): 1.270 -0.608 ----- 0.186 0.799 0.094 RESID 142 (V): 0.620 -0.394 ----- 0.442 0.299 0.438 RESID 143 (Q): -0.238 -0.067 ----- -0.107 -0.520 0.078 RESID 144 (M): -0.601 0.005 ----- -0.546 -0.411 -0.325 RESID 145 (M): -3.996 0.160 ----- -2.624 0.926 -0.476 RESID 146 (T): -2.195 -0.087 ----- 1.143 2.548 -0.104 RESID 147 (A): 1.841 0.174 ----- -0.180 -0.333 0.420 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 65 Average Difference: 0.001 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 70 Average Difference: -0.014 +/- 0.235 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: 0.939 ppm Count: 65 Average Difference: -0.258 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 60 Average Difference: -0.070 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 65 Average Difference: -0.045 +/- 0.554 ppm