For BMRB entry 17673: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.313 0.123 RESID 85 (S): C 173.840 173.840 172.465 1.375 RESID 85 (S): CA 58.100 58.100 58.096 0.004 RESID 85 (S): CB 64.010 64.010 63.703 0.307 RESID 86 (E): N 122.440 122.440 120.499 1.941 RESID 86 (E): HA 4.051 4.051 4.273 -0.222 RESID 86 (E): C 175.710 175.710 174.745 0.965 RESID 86 (E): CA 57.119 57.119 55.233 1.885 RESID 86 (E): CB 30.746 30.746 31.854 -1.108 RESID 86 (E): H 8.107 8.107 7.696 0.411 RESID 87 (F): N 118.700 118.700 122.131 -3.431 RESID 87 (F): HA 4.873 4.873 4.804 0.069 RESID 87 (F): C 174.600 174.600 175.562 -0.962 RESID 87 (F): CA 57.125 57.125 57.613 -0.488 RESID 87 (F): CB 40.769 40.769 40.304 0.465 RESID 87 (F): H 7.598 7.598 8.413 -0.815 RESID 88 (Q): N 118.630 118.630 120.857 -2.227 RESID 88 (Q): HA 4.678 4.678 4.656 0.022 RESID 88 (Q): C 175.670 175.670 174.938 0.732 RESID 88 (Q): CA 53.455 53.455 53.817 -0.362 RESID 88 (Q): CB 31.900 31.900 31.808 0.092 RESID 88 (Q): H 8.906 8.906 8.527 0.379 RESID 89 (I): N 118.880 118.880 121.195 -2.315 RESID 89 (I): HA 3.396 3.396 3.587 -0.191 RESID 89 (I): C 177.130 177.130 176.338 0.792 RESID 89 (I): CA 63.692 63.692 64.066 -0.374 RESID 89 (I): CB 37.430 37.430 37.352 0.078 RESID 89 (I): H 8.384 8.384 8.424 -0.040 RESID 90 (N): N 119.090 119.090 117.584 1.506 RESID 90 (N): HA 4.244 4.244 4.405 -0.161 RESID 90 (N): C 173.870 173.870 174.614 -0.744 RESID 90 (N): CA 55.690 55.690 55.100 0.590 RESID 90 (N): CB 37.400 37.400 37.179 0.221 RESID 90 (N): H 9.136 9.136 8.920 0.216 RESID 91 (E): N 122.200 122.200 119.203 2.997 RESID 91 (E): HA 4.204 4.204 4.742 -0.538 RESID 91 (E): C 176.040 176.040 174.653 1.387 RESID 91 (E): CA 57.700 57.700 53.818 3.882 RESID 91 (E): CB 31.380 31.380 32.534 -1.154 RESID 91 (E): H 8.157 8.157 7.778 0.379 RESID 92 (Q): N 124.360 124.360 121.279 3.081 RESID 92 (Q): HA 4.834 4.834 5.043 -0.209 RESID 92 (Q): C 174.920 174.920 175.693 -0.773 RESID 92 (Q): CA 55.726 55.726 57.311 -1.585 RESID 92 (Q): CB 28.992 28.992 29.785 -0.793 RESID 92 (Q): H 8.605 8.605 8.773 -0.168 RESID 93 (V): N 118.540 118.540 115.122 3.418 RESID 93 (V): HA 4.703 4.703 4.340 0.363 RESID 93 (V): C 174.780 174.780 173.571 1.209 RESID 93 (V): CA 59.533 59.533 59.671 -0.138 RESID 93 (V): CB 35.987 35.987 34.982 1.005 RESID 93 (V): H 8.997 8.997 9.032 -0.035 RESID 94 (L): N 118.610 118.610 121.400 -2.790 RESID 94 (L): HA 5.002 5.002 5.020 -0.018 RESID 94 (L): C 175.290 175.290 175.287 0.003 RESID 94 (L): CA 53.858 53.858 53.572 0.287 RESID 94 (L): CB 44.658 44.658 42.909 1.749 RESID 94 (L): H 8.618 8.618 8.517 0.102 RESID 95 (A): N 122.870 122.870 126.504 -3.634 RESID 95 (A): HA 5.865 5.865 5.491 0.374 RESID 95 (A): C 176.220 176.220 176.761 -0.541 RESID 95 (A): CA 49.950 49.950 50.286 -0.336 RESID 95 (A): CB 23.140 23.140 22.911 0.229 RESID 95 (A): H 9.335 9.335 9.360 -0.025 RESID 96 (S): N 117.200 117.200 120.629 -3.429 RESID 96 (S): HA 4.520 4.520 4.616 -0.096 RESID 96 (S): C 174.250 174.250 174.174 0.076 RESID 96 (S): CA 57.245 57.245 59.307 -2.062 RESID 96 (S): CB 63.974 63.974 63.230 0.744 RESID 96 (S): H 8.513 8.513 8.926 -0.413 RESID 97 (W): N 125.340 125.340 130.253 -4.913 RESID 97 (W): HA 5.237 5.237 4.149 1.088 RESID 97 (W): C 176.630 176.630 176.992 -0.362 RESID 97 (W): CA 54.890 54.890 57.018 -2.128 RESID 97 (W): CB 31.020 31.020 30.103 0.917 RESID 97 (W): H 8.621 8.621 8.965 -0.344 RESID 98 (S): N 118.120 118.120 118.231 -0.111 RESID 98 (S): HA 3.912 3.912 3.944 -0.032 RESID 98 (S): C 173.650 173.650 175.016 -1.366 RESID 98 (S): CA 59.400 59.400 60.629 -1.229 RESID 98 (S): CB 62.330 62.330 62.865 -0.535 RESID 98 (S): H 6.530 6.530 8.043 -1.513 RESID 99 (D): N 119.980 119.980 118.316 1.664 RESID 99 (D): HA 4.440 4.440 4.236 0.204 RESID 99 (D): C 176.200 176.200 176.567 -0.367 RESID 99 (D): CA 53.420 53.420 55.917 -2.497 RESID 99 (D): CB 40.190 40.190 41.405 -1.215 RESID 99 (D): H 7.834 7.834 7.512 0.322 RESID 100 (S): N 110.670 110.670 109.567 1.103 RESID 100 (S): HA 3.923 3.923 4.448 -0.525 RESID 100 (S): C 173.090 173.090 173.615 -0.525 RESID 100 (S): CA 60.410 60.410 59.018 1.392 RESID 100 (S): CB 62.350 62.350 64.208 -1.858 RESID 100 (S): H 8.127 8.127 8.333 -0.206 RESID 101 (R): N 120.850 120.850 120.685 0.165 RESID 101 (R): HA 4.471 4.471 4.466 0.005 RESID 101 (R): C 174.190 174.190 174.706 -0.516 RESID 101 (R): CA 55.010 55.010 54.595 0.415 RESID 101 (R): CB 31.000 31.000 31.126 -0.126 RESID 101 (R): H 8.097 8.097 8.110 -0.013 RESID 102 (F): N 118.370 118.370 118.818 -0.448 RESID 102 (F): HA 4.833 4.833 4.808 0.025 RESID 102 (F): C 175.840 175.840 176.013 -0.173 RESID 102 (F): CA 57.740 57.740 58.569 -0.829 RESID 102 (F): CB 41.020 41.020 38.865 2.155 RESID 102 (F): H 8.400 8.400 8.059 0.341 RESID 103 (Y): N 119.450 119.450 121.927 -2.477 RESID 103 (Y): HA 5.140 5.140 4.855 0.285 RESID 103 (Y): CA 55.710 55.710 56.068 -0.358 RESID 103 (Y): CB 41.660 41.660 41.799 -0.139 RESID 103 (Y): H 9.263 9.263 9.041 0.222 RESID 104 (P): HA 5.028 5.028 5.180 -0.152 RESID 104 (P): C 175.500 175.500 175.817 -0.317 RESID 104 (P): CA 63.860 63.860 62.733 1.127 RESID 104 (P): CB 32.600 32.600 32.469 0.131 RESID 105 (A): N 124.530 124.530 121.747 2.783 RESID 105 (A): HA 4.798 4.798 3.865 0.933 RESID 105 (A): C 174.470 174.470 174.506 -0.036 RESID 105 (A): CA 50.880 50.880 50.616 0.264 RESID 105 (A): CB 23.400 23.400 22.359 1.041 RESID 105 (A): H 9.121 9.121 8.766 0.355 RESID 106 (K): N 117.940 117.940 120.772 -2.832 RESID 106 (K): HA 5.217 5.217 4.873 0.344 RESID 106 (K): C 176.420 176.420 175.939 0.481 RESID 106 (K): CA 54.000 54.000 54.750 -0.750 RESID 106 (K): CB 36.080 36.080 34.761 1.319 RESID 106 (K): H 8.064 8.064 8.336 -0.272 RESID 107 (V): N 123.950 123.950 127.926 -3.976 RESID 107 (V): HA 3.956 3.956 4.073 -0.117 RESID 107 (V): C 177.040 177.040 176.847 0.193 RESID 107 (V): CA 64.060 64.060 64.107 -0.047 RESID 107 (V): CB 31.930 31.930 31.759 0.171 RESID 107 (V): H 8.264 8.264 8.946 -0.682 RESID 108 (T): N 121.600 121.600 118.389 3.211 RESID 108 (T): HA 4.680 4.680 4.506 0.174 RESID 108 (T): C 175.270 175.270 174.507 0.763 RESID 108 (T): CA 62.180 62.180 61.449 0.731 RESID 108 (T): CB 68.940 68.940 70.759 -1.819 RESID 108 (T): H 9.633 9.633 8.931 0.702 RESID 109 (A): N 123.390 123.390 123.934 -0.544 RESID 109 (A): HA 4.439 4.439 4.628 -0.189 RESID 109 (A): C 174.910 174.910 174.809 0.101 RESID 109 (A): CA 53.410 53.410 51.960 1.450 RESID 109 (A): CB 22.215 22.215 21.414 0.801 RESID 109 (A): H 8.058 8.058 7.744 0.314 RESID 110 (V): N 123.310 123.310 118.388 4.922 RESID 110 (V): HA 4.100 4.100 4.466 -0.366 RESID 110 (V): C 175.510 175.510 174.574 0.936 RESID 110 (V): CA 62.680 62.680 61.163 1.517 RESID 110 (V): CB 32.730 32.730 35.636 -2.906 RESID 110 (V): H 8.541 8.541 8.271 0.270 RESID 111 (N): N 123.230 123.230 122.939 0.291 RESID 111 (N): HA 4.937 4.937 4.993 -0.056 RESID 111 (N): CA 53.095 53.095 52.061 1.034 RESID 111 (N): CB 39.550 39.550 41.020 -1.470 RESID 111 (N): H 7.957 7.957 8.738 -0.781 RESID 112 (K): HA 4.184 4.184 3.970 0.214 RESID 112 (K): C 176.120 176.120 177.286 -1.166 RESID 112 (K): CA 58.310 58.310 58.290 0.020 RESID 112 (K): CB 31.910 31.910 32.248 -0.338 RESID 113 (D): N 117.410 117.410 116.606 0.804 RESID 113 (D): HA 4.532 4.532 4.454 0.078 RESID 113 (D): C 177.040 177.040 177.105 -0.065 RESID 113 (D): CA 52.887 52.887 55.021 -2.134 RESID 113 (D): CB 39.990 39.990 41.114 -1.124 RESID 113 (D): H 7.867 7.867 8.110 -0.243 RESID 114 (G): N 107.300 107.300 106.096 1.204 RESID 114 (G): C 174.640 174.640 173.353 1.287 RESID 114 (G): CA 45.790 45.790 44.864 0.926 RESID 114 (G): H 7.944 7.944 8.020 -0.076 RESID 115 (T): N 108.940 108.940 112.172 -3.232 RESID 115 (T): HA 4.824 4.824 5.415 -0.591 RESID 115 (T): C 173.650 173.650 172.238 1.412 RESID 115 (T): CA 60.640 60.640 59.920 0.719 RESID 115 (T): CB 72.740 72.740 72.290 0.450 RESID 115 (T): H 7.381 7.381 7.742 -0.361 RESID 116 (Y): N 116.170 116.170 118.477 -2.307 RESID 116 (Y): HA 5.175 5.175 4.935 0.240 RESID 116 (Y): C 175.890 175.890 174.340 1.550 RESID 116 (Y): CA 57.010 57.010 57.486 -0.476 RESID 116 (Y): CB 42.170 42.170 43.515 -1.345 RESID 116 (Y): H 9.058 9.058 9.297 -0.239 RESID 117 (T): N 120.780 120.780 119.389 1.391 RESID 117 (T): HA 5.116 5.116 5.386 -0.270 RESID 117 (T): C 173.990 173.990 173.563 0.427 RESID 117 (T): CA 63.060 63.060 61.355 1.705 RESID 117 (T): CB 69.255 69.255 70.454 -1.199 RESID 117 (T): H 9.035 9.035 9.070 -0.035 RESID 118 (V): N 120.000 120.000 118.920 1.080 RESID 118 (V): HA 5.249 5.249 5.054 0.195 RESID 118 (V): C 172.390 172.390 173.152 -0.762 RESID 118 (V): CA 57.740 57.740 59.262 -1.522 RESID 118 (V): CB 34.930 34.930 35.467 -0.537 RESID 118 (V): H 9.183 9.183 9.061 0.122 RESID 119 (K): N 121.000 121.000 122.764 -1.764 RESID 119 (K): HA 5.062 5.062 5.126 -0.064 RESID 119 (K): C 178.050 178.050 175.179 2.871 RESID 119 (K): CA 54.210 54.210 54.178 0.032 RESID 119 (K): CB 34.920 34.920 35.664 -0.744 RESID 119 (K): H 8.802 8.802 8.794 0.008 RESID 120 (F): N 127.480 127.480 125.790 1.690 RESID 120 (F): HA 4.746 4.746 4.299 0.447 RESID 120 (F): C 178.110 178.110 176.734 1.376 RESID 120 (F): CA 59.610 59.610 57.456 2.154 RESID 120 (F): CB 42.040 42.040 39.880 2.159 RESID 120 (F): H 9.634 9.634 9.252 0.382 RESID 121 (Y): N 119.600 119.600 122.890 -3.290 RESID 121 (Y): HA 4.404 4.404 4.234 0.170 RESID 121 (Y): C 174.890 174.890 176.603 -1.713 RESID 121 (Y): CA 59.912 59.912 60.098 -0.186 RESID 121 (Y): CB 37.440 37.440 37.855 -0.416 RESID 121 (Y): H 8.679 8.679 8.154 0.525 RESID 122 (D): N 117.780 117.780 118.403 -0.623 RESID 122 (D): HA 4.313 4.313 4.547 -0.234 RESID 122 (D): C 176.810 176.810 177.122 -0.312 RESID 122 (D): CA 52.670 52.670 54.789 -2.119 RESID 122 (D): CB 38.710 38.710 41.513 -2.803 RESID 122 (D): H 7.128 7.128 7.912 -0.784 RESID 123 (G): N 108.200 108.200 106.938 1.262 RESID 123 (G): C 173.670 173.670 173.738 -0.068 RESID 123 (G): CA 45.250 45.250 45.018 0.232 RESID 123 (G): H 8.242 8.242 7.959 0.283 RESID 124 (V): N 121.320 121.320 119.810 1.510 RESID 124 (V): HA 3.843 3.843 4.544 -0.701 RESID 124 (V): C 174.610 174.610 174.575 0.035 RESID 124 (V): CA 63.970 63.970 61.356 2.614 RESID 124 (V): CB 32.240 32.240 35.860 -3.620 RESID 124 (V): H 6.877 6.877 7.792 -0.915 RESID 125 (V): N 129.030 129.030 125.714 3.316 RESID 125 (V): HA 5.269 5.269 5.239 0.030 RESID 125 (V): C 176.640 176.640 175.070 1.570 RESID 125 (V): CA 61.080 61.080 60.955 0.125 RESID 125 (V): CB 33.420 33.420 35.056 -1.636 RESID 125 (V): H 8.529 8.529 8.511 0.018 RESID 126 (Q): N 125.880 125.880 124.801 1.079 RESID 126 (Q): HA 4.837 4.837 4.884 -0.047 RESID 126 (Q): C 173.960 173.960 174.092 -0.132 RESID 126 (Q): CA 54.640 54.640 54.591 0.049 RESID 126 (Q): CB 34.680 34.680 32.538 2.142 RESID 126 (Q): H 8.989 8.989 9.055 -0.066 RESID 127 (T): N 121.970 121.970 118.601 3.369 RESID 127 (T): HA 5.347 5.347 5.480 -0.133 RESID 127 (T): C 174.500 174.500 174.224 0.276 RESID 127 (T): CA 62.730 62.730 61.520 1.210 RESID 127 (T): CB 69.540 69.540 69.954 -0.414 RESID 127 (T): H 8.912 8.912 8.450 0.462 RESID 128 (V): N 121.810 121.810 121.472 0.338 RESID 128 (V): HA 5.002 5.002 5.039 -0.037 RESID 128 (V): C 174.840 174.840 174.107 0.733 RESID 128 (V): CA 59.050 59.050 59.745 -0.695 RESID 128 (V): CB 35.840 35.840 35.349 0.491 RESID 128 (V): H 9.513 9.513 9.265 0.248 RESID 129 (K): N 121.050 121.050 118.934 2.116 RESID 129 (K): HA 4.436 4.436 5.051 -0.615 RESID 129 (K): C 178.110 178.110 178.267 -0.157 RESID 129 (K): CA 57.110 57.110 54.863 2.247 RESID 129 (K): CB 34.170 34.170 34.162 0.008 RESID 129 (K): H 9.021 9.021 8.719 0.302 RESID 130 (H): N 119.600 119.600 120.832 -1.232 RESID 130 (H): HA 4.476 4.476 4.418 0.058 RESID 130 (H): C 176.820 176.820 177.590 -0.770 RESID 130 (H): CA 60.350 60.350 59.572 0.778 RESID 130 (H): CB 30.460 30.460 30.242 0.218 RESID 130 (H): H 8.679 8.679 8.723 -0.044 RESID 131 (I): N 109.320 109.320 113.342 -4.022 RESID 131 (I): HA 4.260 4.260 3.645 0.615 RESID 131 (I): C 176.350 176.350 175.955 0.395 RESID 131 (I): CA 62.710 62.710 62.759 -0.049 RESID 131 (I): CB 38.060 38.060 36.839 1.221 RESID 131 (I): H 6.790 6.790 8.143 -1.353 RESID 132 (H): N 121.710 121.710 115.514 6.196 RESID 132 (H): HA 4.972 4.972 4.922 0.050 RESID 132 (H): C 172.680 172.680 174.106 -1.426 RESID 132 (H): CA 55.110 55.110 55.711 -0.601 RESID 132 (H): CB 31.830 31.830 31.847 -0.017 RESID 132 (H): H 8.064 8.064 7.700 0.364 RESID 133 (V): N 118.360 118.360 117.658 0.702 RESID 133 (V): HA 5.004 5.004 5.115 -0.111 RESID 133 (V): C 173.990 173.990 174.040 -0.050 RESID 133 (V): CA 61.300 61.300 60.598 0.702 RESID 133 (V): CB 34.050 34.050 34.718 -0.668 RESID 133 (V): H 7.614 7.614 7.597 0.017 RESID 134 (K): N 123.720 123.720 120.779 2.941 RESID 134 (K): HA 4.820 4.820 4.693 0.127 RESID 134 (K): C 173.820 173.820 174.346 -0.526 RESID 134 (K): CA 54.220 54.220 53.614 0.606 RESID 134 (K): CB 36.630 36.630 35.726 0.904 RESID 134 (K): H 9.207 9.207 8.818 0.389 RESID 135 (A): N 121.610 121.610 121.136 0.474 RESID 135 (A): HA 4.436 4.436 3.835 0.601 RESID 135 (A): C 177.670 177.670 177.090 0.580 RESID 135 (A): CA 52.200 52.200 52.300 -0.099 RESID 135 (A): CB 19.110 19.110 19.071 0.039 RESID 135 (A): H 8.560 8.560 8.443 0.117 RESID 136 (F): N 120.080 120.080 119.144 0.936 RESID 136 (F): HA 4.263 4.263 4.050 0.213 RESID 136 (F): C 175.380 175.380 175.744 -0.364 RESID 136 (F): CA 58.860 58.860 59.304 -0.444 RESID 136 (F): CB 40.150 40.150 39.191 0.959 RESID 136 (F): H 8.680 8.680 7.707 0.973 RESID 137 (S): N 117.820 117.820 113.718 4.102 RESID 137 (S): HA 4.367 4.367 4.309 0.058 RESID 137 (S): CA 57.350 57.350 59.047 -1.697 RESID 137 (S): CB 64.220 64.220 63.234 0.986 RESID 137 (S): H 7.298 7.298 7.736 -0.438 RESID 138 (K): HA 4.178 4.178 3.741 0.437 RESID 138 (K): C 176.260 176.260 177.792 -1.532 RESID 138 (K): CA 56.740 56.740 58.863 -2.123 RESID 138 (K): CB 32.800 32.800 32.541 0.259 RESID 139 (D): N 120.500 120.500 118.615 1.885 RESID 139 (D): HA 4.525 4.525 4.403 0.122 RESID 139 (D): CA 54.640 54.640 55.909 -1.269 RESID 139 (D): CB 40.980 40.980 41.200 -0.220 RESID 139 (D): H 8.245 8.245 8.511 -0.266 RESID 140 (Q): N 120.290 120.290 114.640 5.650 RESID 140 (Q): HA 4.247 4.247 4.518 -0.271 RESID 140 (Q): CA 56.060 56.060 54.678 1.382 RESID 140 (Q): CB 29.390 29.390 32.138 -2.748 RESID 140 (Q): H 8.212 8.212 8.136 0.075 RESID 141 (N): N 121.710 121.710 119.108 2.602 RESID 141 (N): HA 4.721 4.721 4.748 -0.027 RESID 141 (N): CA 53.079 53.079 54.025 -0.946 RESID 141 (N): CB 38.910 38.910 39.632 -0.722 RESID 141 (N): H 8.064 8.064 8.744 -0.680 RESID 142 (I): N 120.890 120.890 119.875 1.015 RESID 142 (I): HA 4.172 4.172 4.578 -0.406 RESID 142 (I): C 176.330 176.330 175.035 1.295 RESID 142 (I): CA 61.350 61.350 60.920 0.430 RESID 142 (I): CB 38.575 38.575 38.032 0.543 RESID 142 (I): H 8.010 8.010 8.943 -0.933 RESID 143 (V): N 123.520 123.520 119.674 3.846 RESID 143 (V): HA 4.108 4.108 4.273 -0.165 RESID 143 (V): C 176.740 176.740 176.509 0.231 RESID 143 (V): CA 62.710 62.710 63.012 -0.302 RESID 143 (V): CB 32.570 32.570 33.369 -0.799 RESID 143 (V): H 8.157 8.157 8.676 -0.519 RESID 144 (G): N 112.060 112.060 107.438 4.622 RESID 144 (G): C 173.940 173.940 174.179 -0.239 RESID 144 (G): CA 45.480 45.480 45.794 -0.314 RESID 144 (G): H 8.408 8.408 8.342 0.066 RESID 145 (N): N 118.830 118.830 116.831 1.999 RESID 145 (N): HA 4.716 4.716 4.819 -0.103 RESID 145 (N): C 175.220 175.220 173.332 1.888 RESID 145 (N): CA 53.160 53.160 52.335 0.825 RESID 145 (N): CB 39.000 39.000 41.634 -2.634 RESID 145 (N): H 8.305 8.305 7.900 0.405 RESID 146 (A): N 124.400 124.400 121.490 2.910 RESID 146 (A): HA 4.340 4.340 4.580 -0.240 RESID 146 (A): C 177.870 177.870 177.458 0.412 RESID 146 (A): CA 53.020 53.020 51.572 1.448 RESID 146 (A): CB 19.090 19.090 19.267 -0.177 RESID 146 (A): H 8.341 8.341 8.623 -0.282 RESID 364 (A): N 124.540 124.540 126.591 -2.051 RESID 364 (A): HA 4.264 4.264 4.848 -0.584 RESID 364 (A): CA 52.655 52.655 51.896 0.759 RESID 364 (A): CB 19.130 19.130 20.712 -1.582 RESID 364 (A): H 8.267 8.267 8.539 -0.272 RESID 365 (H): HA 4.824 4.824 4.816 0.008 RESID 365 (H): H 8.447 8.447 8.022 0.425 RESID 366 (S): N 117.450 117.450 113.745 3.705 RESID 366 (S): HA 4.460 4.460 4.479 -0.019 RESID 366 (S): CA 58.330 58.330 57.072 1.258 RESID 366 (S): CB 64.030 64.030 65.597 -1.567 RESID 366 (S): H 8.287 8.287 7.671 0.616 RESID 367 (S): N 117.450 117.450 115.039 2.411 RESID 367 (S): HA 4.460 4.460 4.677 -0.217 RESID 367 (S): CA 58.330 58.330 58.446 -0.115 RESID 367 (S): CB 64.030 64.030 63.761 0.269 RESID 367 (S): H 8.287 8.287 8.352 -0.065 RESID 372 (K): N 123.390 123.390 122.891 0.499 RESID 372 (K): HA 4.348 4.348 4.378 -0.030 RESID 372 (K): CA 56.640 56.640 56.332 0.308 RESID 372 (K): CB 33.150 33.150 32.647 0.503 RESID 372 (K): H 8.416 8.416 7.912 0.504 RESID 373 (K): N 123.390 123.390 121.365 2.025 RESID 373 (K): HA 4.348 4.348 4.085 0.263 RESID 373 (K): CA 56.286 56.286 56.362 -0.076 RESID 373 (K): CB 33.150 33.150 32.809 0.342 RESID 373 (K): H 8.416 8.416 7.754 0.662 N HA C CA CB H RESID 86 (E): 1.941 -0.222 0.965 1.885 -1.108 0.411 RESID 87 (F): -3.431 0.069 -0.962 -0.488 0.465 -0.815 RESID 88 (Q): -2.227 0.022 0.732 -0.362 0.092 0.379 RESID 89 (I): -2.315 -0.191 0.792 -0.374 0.078 -0.040 RESID 90 (N): 1.506 -0.161 -0.744 0.590 0.221 0.216 RESID 91 (E): 2.997 -0.538 1.387 3.882 -1.154 0.379 RESID 92 (Q): 3.081 -0.209 -0.773 -1.585 -0.793 -0.168 RESID 93 (V): 3.418 0.363 1.209 -0.138 1.005 -0.035 RESID 94 (L): -2.790 -0.018 0.003 0.287 1.749 0.102 RESID 95 (A): -3.634 0.374 -0.541 -0.336 0.229 -0.025 RESID 96 (S): -3.429 -0.096 0.076 -2.062 0.744 -0.413 RESID 97 (W): -4.913 1.088 -0.362 -2.128 0.917 -0.344 RESID 98 (S): -0.111 -0.032 -1.366 -1.229 -0.535 -1.513 RESID 99 (D): 1.664 0.204 -0.367 -2.497 -1.215 0.322 RESID 100 (S): 1.103 -0.525 -0.525 1.392 -1.858 -0.206 RESID 101 (R): 0.165 0.005 -0.516 0.415 -0.126 -0.013 RESID 102 (F): -0.448 0.025 -0.173 -0.829 2.155 0.341 RESID 103 (Y): -2.477 0.285 ----- -0.358 -0.139 0.222 RESID 104 (P): ----- -0.152 -0.317 1.127 0.131 ----- RESID 105 (A): 2.783 0.933 -0.036 0.264 1.041 0.355 RESID 106 (K): -2.832 0.344 0.481 -0.750 1.319 -0.272 RESID 107 (V): -3.976 -0.117 0.193 -0.047 0.171 -0.682 RESID 108 (T): 3.211 0.174 0.763 0.731 -1.819 0.702 RESID 109 (A): -0.544 -0.189 0.101 1.450 0.801 0.314 RESID 110 (V): 4.922 -0.366 0.936 1.517 -2.906 0.270 RESID 111 (N): 0.291 -0.056 ----- 1.034 -1.470 -0.781 RESID 112 (K): ----- 0.214 -1.166 0.020 -0.338 ----- RESID 113 (D): 0.804 0.078 -0.065 -2.134 -1.124 -0.243 RESID 114 (G): 1.204 ----- 1.287 0.926 ----- -0.076 RESID 115 (T): -3.232 -0.591 1.412 0.719 0.450 -0.361 RESID 116 (Y): -2.307 0.240 1.550 -0.476 -1.345 -0.239 RESID 117 (T): 1.391 -0.270 0.427 1.705 -1.199 -0.035 RESID 118 (V): 1.080 0.195 -0.762 -1.522 -0.537 0.122 RESID 119 (K): -1.764 -0.064 2.871 0.032 -0.744 0.008 RESID 120 (F): 1.690 0.447 1.376 2.154 2.159 0.382 RESID 121 (Y): -3.290 0.170 -1.713 -0.186 -0.416 0.525 RESID 122 (D): -0.623 -0.234 -0.312 -2.119 -2.803 -0.784 RESID 123 (G): 1.262 ----- -0.068 0.232 ----- 0.283 RESID 124 (V): 1.510 -0.701 0.035 2.614 -3.620 -0.915 RESID 125 (V): 3.316 0.030 1.570 0.125 -1.636 0.018 RESID 126 (Q): 1.079 -0.047 -0.132 0.049 2.142 -0.066 RESID 127 (T): 3.369 -0.133 0.276 1.210 -0.414 0.462 RESID 128 (V): 0.338 -0.037 0.733 -0.695 0.491 0.248 RESID 129 (K): 2.116 -0.615 -0.157 2.247 0.008 0.302 RESID 130 (H): -1.232 0.058 -0.770 0.778 0.218 -0.044 RESID 131 (I): -4.022 0.615 0.395 -0.049 1.221 -1.353 RESID 132 (H): 6.196 0.050 -1.426 -0.601 -0.017 0.364 RESID 133 (V): 0.702 -0.111 -0.050 0.702 -0.668 0.017 RESID 134 (K): 2.941 0.127 -0.526 0.606 0.904 0.389 RESID 135 (A): 0.474 0.601 0.580 -0.099 0.039 0.117 RESID 136 (F): 0.936 0.213 -0.364 -0.444 0.959 0.973 RESID 137 (S): 4.102 0.058 ----- -1.697 0.986 -0.438 RESID 138 (K): ----- 0.437 -1.532 -2.123 0.259 ----- RESID 139 (D): 1.885 0.122 ----- -1.269 -0.220 -0.266 RESID 140 (Q): 5.650 -0.271 ----- 1.382 -2.748 0.075 RESID 141 (N): 2.602 -0.027 ----- -0.946 -0.722 -0.680 RESID 142 (I): 1.015 -0.406 1.295 0.430 0.543 -0.933 RESID 143 (V): 3.846 -0.165 0.231 -0.302 -0.799 -0.519 RESID 144 (G): 4.622 ----- -0.239 -0.314 ----- 0.066 RESID 145 (N): 1.999 -0.103 1.888 0.825 -2.634 0.405 RESID 146 (A): 2.910 -0.240 0.412 1.448 -0.177 -0.282 RESID 364 (A): -2.051 -0.584 ----- 0.759 -1.582 -0.272 RESID 365 (H): ----- 0.008 ----- ----- ----- 0.425 RESID 366 (S): 3.705 -0.019 ----- 1.258 -1.567 0.616 RESID 367 (S): 2.411 -0.217 ----- -0.115 0.269 -0.065 RESID 372 (K): 0.499 -0.030 ----- 0.308 0.503 0.504 RESID 373 (K): 2.025 0.263 ----- -0.076 0.342 0.662 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 63 Average Difference: -0.684 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 71 Average Difference: -0.021 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 56 Average Difference: -0.168 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 67 Average Difference: -0.101 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 64 Average Difference: 0.243 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 64 Average Difference: 0.030 +/- 0.490 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 3.604 0.832 RESID 85 (S): C 173.840 173.840 172.740 1.100 RESID 85 (S): CA 58.100 58.100 58.860 -0.760 RESID 85 (S): CB 64.010 64.010 62.536 1.474 RESID 86 (E): N 122.440 122.440 119.066 3.374 RESID 86 (E): HA 4.051 4.051 4.160 -0.109 RESID 86 (E): C 175.710 175.710 175.826 -0.116 RESID 86 (E): CA 57.119 57.119 55.571 1.548 RESID 86 (E): CB 30.746 30.746 29.952 0.794 RESID 86 (E): H 8.107 8.107 8.075 0.032 RESID 87 (F): N 118.700 118.700 113.544 5.156 RESID 87 (F): HA 4.873 4.873 4.295 0.578 RESID 87 (F): C 174.600 174.600 174.359 0.241 RESID 87 (F): CA 57.125 57.125 58.865 -1.740 RESID 87 (F): CB 40.769 40.769 36.300 4.469 RESID 87 (F): H 7.598 7.598 7.493 0.105 RESID 88 (Q): N 118.630 118.630 116.970 1.660 RESID 88 (Q): HA 4.678 4.678 4.726 -0.048 RESID 88 (Q): C 175.670 175.670 175.861 -0.191 RESID 88 (Q): CA 53.455 53.455 53.671 -0.216 RESID 88 (Q): CB 31.900 31.900 31.264 0.636 RESID 88 (Q): H 8.906 8.906 7.624 1.282 RESID 89 (I): N 118.880 118.880 120.188 -1.308 RESID 89 (I): HA 3.396 3.396 3.616 -0.220 RESID 89 (I): C 177.130 177.130 176.348 0.782 RESID 89 (I): CA 63.692 63.692 63.693 -0.001 RESID 89 (I): CB 37.430 37.430 37.096 0.334 RESID 89 (I): H 8.384 8.384 8.351 0.033 RESID 90 (N): N 119.090 119.090 118.887 0.203 RESID 90 (N): HA 4.244 4.244 4.317 -0.073 RESID 90 (N): C 173.870 173.870 174.148 -0.278 RESID 90 (N): CA 55.690 55.690 54.746 0.944 RESID 90 (N): CB 37.400 37.400 36.827 0.573 RESID 90 (N): H 9.136 9.136 9.065 0.071 RESID 91 (E): N 122.200 122.200 117.481 4.719 RESID 91 (E): HA 4.204 4.204 4.666 -0.462 RESID 91 (E): C 176.040 176.040 174.699 1.341 RESID 91 (E): CA 57.700 57.700 54.204 3.496 RESID 91 (E): CB 31.380 31.380 32.642 -1.262 RESID 91 (E): H 8.157 8.157 7.870 0.287 RESID 92 (Q): N 124.360 124.360 119.879 4.481 RESID 92 (Q): HA 4.834 4.834 5.040 -0.206 RESID 92 (Q): C 174.920 174.920 175.742 -0.822 RESID 92 (Q): CA 55.726 55.726 56.857 -1.131 RESID 92 (Q): CB 28.992 28.992 29.671 -0.679 RESID 92 (Q): H 8.605 8.605 8.579 0.026 RESID 93 (V): N 118.540 118.540 113.395 5.145 RESID 93 (V): HA 4.703 4.703 4.518 0.185 RESID 93 (V): C 174.780 174.780 173.539 1.241 RESID 93 (V): CA 59.533 59.533 60.010 -0.477 RESID 93 (V): CB 35.987 35.987 34.898 1.089 RESID 93 (V): H 8.997 8.997 8.899 0.098 RESID 94 (L): N 118.610 118.610 121.591 -2.981 RESID 94 (L): HA 5.002 5.002 4.994 0.008 RESID 94 (L): C 175.290 175.290 175.123 0.167 RESID 94 (L): CA 53.858 53.858 53.505 0.353 RESID 94 (L): CB 44.658 44.658 42.807 1.851 RESID 94 (L): H 8.618 8.618 8.537 0.081 RESID 95 (A): N 122.870 122.870 126.207 -3.337 RESID 95 (A): HA 5.865 5.865 5.234 0.631 RESID 95 (A): C 176.220 176.220 176.568 -0.348 RESID 95 (A): CA 49.950 49.950 50.183 -0.233 RESID 95 (A): CB 23.140 23.140 22.920 0.220 RESID 95 (A): H 9.335 9.335 9.233 0.102 RESID 96 (S): N 117.200 117.200 120.311 -3.111 RESID 96 (S): HA 4.520 4.520 4.745 -0.225 RESID 96 (S): C 174.250 174.250 174.673 -0.423 RESID 96 (S): CA 57.245 57.245 59.593 -2.348 RESID 96 (S): CB 63.974 63.974 63.570 0.404 RESID 96 (S): H 8.513 8.513 8.850 -0.337 RESID 97 (W): N 125.340 125.340 130.338 -4.998 RESID 97 (W): HA 5.237 5.237 4.251 0.986 RESID 97 (W): C 176.630 176.630 177.199 -0.569 RESID 97 (W): CA 54.890 54.890 56.919 -2.029 RESID 97 (W): CB 31.020 31.020 30.232 0.788 RESID 97 (W): H 8.621 8.621 9.136 -0.515 RESID 98 (S): N 118.120 118.120 118.545 -0.425 RESID 98 (S): HA 3.912 3.912 3.953 -0.041 RESID 98 (S): C 173.650 173.650 174.573 -0.923 RESID 98 (S): CA 59.400 59.400 60.620 -1.220 RESID 98 (S): CB 62.330 62.330 62.541 -0.211 RESID 98 (S): H 6.530 6.530 8.030 -1.500 RESID 99 (D): N 119.980 119.980 119.968 0.012 RESID 99 (D): HA 4.440 4.440 4.371 0.069 RESID 99 (D): C 176.200 176.200 175.710 0.490 RESID 99 (D): CA 53.420 53.420 54.279 -0.859 RESID 99 (D): CB 40.190 40.190 40.936 -0.746 RESID 99 (D): H 7.834 7.834 7.456 0.378 RESID 100 (S): N 110.670 110.670 109.032 1.638 RESID 100 (S): HA 3.923 3.923 4.082 -0.159 RESID 100 (S): C 173.090 173.090 172.989 0.101 RESID 100 (S): CA 60.410 60.410 59.011 1.399 RESID 100 (S): CB 62.350 62.350 62.329 0.021 RESID 100 (S): H 8.127 8.127 8.427 -0.300 RESID 101 (R): N 120.850 120.850 117.545 3.305 RESID 101 (R): HA 4.471 4.471 4.494 -0.023 RESID 101 (R): C 174.190 174.190 174.188 0.002 RESID 101 (R): CA 55.010 55.010 54.417 0.593 RESID 101 (R): CB 31.000 31.000 31.113 -0.113 RESID 101 (R): H 8.097 8.097 7.404 0.693 RESID 102 (F): N 118.370 118.370 118.824 -0.454 RESID 102 (F): HA 4.833 4.833 5.077 -0.244 RESID 102 (F): C 175.840 175.840 176.169 -0.329 RESID 102 (F): CA 57.740 57.740 55.867 1.873 RESID 102 (F): CB 41.020 41.020 38.937 2.083 RESID 102 (F): H 8.400 8.400 8.088 0.312 RESID 103 (Y): N 119.450 119.450 119.800 -0.350 RESID 103 (Y): HA 5.140 5.140 5.477 -0.337 RESID 103 (Y): CA 55.710 55.710 55.481 0.229 RESID 103 (Y): CB 41.660 41.660 42.173 -0.513 RESID 103 (Y): H 9.263 9.263 8.926 0.337 RESID 104 (P): HA 5.028 5.028 5.214 -0.186 RESID 104 (P): C 175.500 175.500 175.820 -0.320 RESID 104 (P): CA 63.860 63.860 62.785 1.075 RESID 104 (P): CB 32.600 32.600 32.573 0.027 RESID 105 (A): N 124.530 124.530 121.647 2.883 RESID 105 (A): HA 4.798 4.798 4.017 0.781 RESID 105 (A): C 174.470 174.470 174.504 -0.034 RESID 105 (A): CA 50.880 50.880 50.631 0.249 RESID 105 (A): CB 23.400 23.400 22.289 1.111 RESID 105 (A): H 9.121 9.121 8.749 0.372 RESID 106 (K): N 117.940 117.940 121.226 -3.286 RESID 106 (K): HA 5.217 5.217 4.731 0.486 RESID 106 (K): C 176.420 176.420 176.247 0.173 RESID 106 (K): CA 54.000 54.000 54.613 -0.613 RESID 106 (K): CB 36.080 36.080 34.470 1.610 RESID 106 (K): H 8.064 8.064 8.366 -0.302 RESID 107 (V): N 123.950 123.950 127.812 -3.862 RESID 107 (V): HA 3.956 3.956 4.069 -0.113 RESID 107 (V): C 177.040 177.040 176.327 0.713 RESID 107 (V): CA 64.060 64.060 63.767 0.292 RESID 107 (V): CB 31.930 31.930 31.958 -0.028 RESID 107 (V): H 8.264 8.264 8.861 -0.597 RESID 108 (T): N 121.600 121.600 119.094 2.506 RESID 108 (T): HA 4.680 4.680 4.508 0.172 RESID 108 (T): C 175.270 175.270 174.534 0.736 RESID 108 (T): CA 62.180 62.180 61.607 0.573 RESID 108 (T): CB 68.940 68.940 70.075 -1.135 RESID 108 (T): H 9.633 9.633 8.812 0.821 RESID 109 (A): N 123.390 123.390 123.134 0.256 RESID 109 (A): HA 4.439 4.439 4.623 -0.184 RESID 109 (A): C 174.910 174.910 174.799 0.111 RESID 109 (A): CA 53.410 53.410 51.862 1.548 RESID 109 (A): CB 22.215 22.215 21.204 1.011 RESID 109 (A): H 8.058 8.058 7.666 0.392 RESID 110 (V): N 123.310 123.310 118.551 4.759 RESID 110 (V): HA 4.100 4.100 4.332 -0.232 RESID 110 (V): C 175.510 175.510 174.533 0.977 RESID 110 (V): CA 62.680 62.680 61.305 1.375 RESID 110 (V): CB 32.730 32.730 35.479 -2.749 RESID 110 (V): H 8.541 8.541 8.269 0.272 RESID 111 (N): N 123.230 123.230 124.351 -1.121 RESID 111 (N): HA 4.937 4.937 4.960 -0.023 RESID 111 (N): CA 53.095 53.095 52.001 1.094 RESID 111 (N): CB 39.550 39.550 40.427 -0.877 RESID 111 (N): H 7.957 7.957 8.683 -0.726 RESID 112 (K): HA 4.184 4.184 3.897 0.287 RESID 112 (K): C 176.120 176.120 176.969 -0.849 RESID 112 (K): CA 58.310 58.310 58.475 -0.165 RESID 112 (K): CB 31.910 31.910 32.314 -0.404 RESID 113 (D): N 117.410 117.410 116.911 0.499 RESID 113 (D): HA 4.532 4.532 4.428 0.104 RESID 113 (D): C 177.040 177.040 176.953 0.087 RESID 113 (D): CA 52.887 52.887 55.184 -2.297 RESID 113 (D): CB 39.990 39.990 41.169 -1.179 RESID 113 (D): H 7.867 7.867 8.052 -0.185 RESID 114 (G): N 107.300 107.300 105.998 1.302 RESID 114 (G): C 174.640 174.640 173.241 1.399 RESID 114 (G): CA 45.790 45.790 44.802 0.988 RESID 114 (G): H 7.944 7.944 8.037 -0.093 RESID 115 (T): N 108.940 108.940 110.931 -1.991 RESID 115 (T): HA 4.824 4.824 5.364 -0.540 RESID 115 (T): C 173.650 173.650 172.338 1.312 RESID 115 (T): CA 60.640 60.640 59.577 1.063 RESID 115 (T): CB 72.740 72.740 72.299 0.441 RESID 115 (T): H 7.381 7.381 7.882 -0.501 RESID 116 (Y): N 116.170 116.170 118.187 -2.017 RESID 116 (Y): HA 5.175 5.175 4.997 0.178 RESID 116 (Y): C 175.890 175.890 174.417 1.473 RESID 116 (Y): CA 57.010 57.010 57.444 -0.434 RESID 116 (Y): CB 42.170 42.170 43.904 -1.734 RESID 116 (Y): H 9.058 9.058 9.353 -0.295 RESID 117 (T): N 120.780 120.780 118.047 2.733 RESID 117 (T): HA 5.116 5.116 5.393 -0.277 RESID 117 (T): C 173.990 173.990 173.229 0.761 RESID 117 (T): CA 63.060 63.060 61.295 1.765 RESID 117 (T): CB 69.255 69.255 70.995 -1.740 RESID 117 (T): H 9.035 9.035 8.961 0.074 RESID 118 (V): N 120.000 120.000 119.265 0.735 RESID 118 (V): HA 5.249 5.249 5.119 0.130 RESID 118 (V): C 172.390 172.390 173.068 -0.678 RESID 118 (V): CA 57.740 57.740 58.901 -1.161 RESID 118 (V): CB 34.930 34.930 35.605 -0.674 RESID 118 (V): H 9.183 9.183 9.076 0.107 RESID 119 (K): N 121.000 121.000 121.901 -0.901 RESID 119 (K): HA 5.062 5.062 5.166 -0.104 RESID 119 (K): C 178.050 178.050 175.143 2.907 RESID 119 (K): CA 54.210 54.210 54.266 -0.056 RESID 119 (K): CB 34.920 34.920 35.968 -1.048 RESID 119 (K): H 8.802 8.802 8.745 0.057 RESID 120 (F): N 127.480 127.480 125.513 1.967 RESID 120 (F): HA 4.746 4.746 4.407 0.339 RESID 120 (F): C 178.110 178.110 176.941 1.169 RESID 120 (F): CA 59.610 59.610 57.502 2.108 RESID 120 (F): CB 42.040 42.040 40.283 1.757 RESID 120 (F): H 9.634 9.634 9.177 0.457 RESID 121 (Y): N 119.600 119.600 122.589 -2.989 RESID 121 (Y): HA 4.404 4.404 4.190 0.214 RESID 121 (Y): C 174.890 174.890 176.921 -2.031 RESID 121 (Y): CA 59.912 59.912 60.939 -1.027 RESID 121 (Y): CB 37.440 37.440 38.032 -0.592 RESID 121 (Y): H 8.679 8.679 8.402 0.277 RESID 122 (D): N 117.780 117.780 117.391 0.389 RESID 122 (D): HA 4.313 4.313 4.522 -0.209 RESID 122 (D): C 176.810 176.810 177.416 -0.606 RESID 122 (D): CA 52.670 52.670 54.951 -2.281 RESID 122 (D): CB 38.710 38.710 41.248 -2.538 RESID 122 (D): H 7.128 7.128 8.038 -0.910 RESID 123 (G): N 108.200 108.200 106.298 1.902 RESID 123 (G): C 173.670 173.670 174.249 -0.579 RESID 123 (G): CA 45.250 45.250 44.715 0.535 RESID 123 (G): H 8.242 8.242 8.145 0.097 RESID 124 (V): N 121.320 121.320 121.387 -0.067 RESID 124 (V): HA 3.843 3.843 4.072 -0.229 RESID 124 (V): C 174.610 174.610 175.172 -0.562 RESID 124 (V): CA 63.970 63.970 63.153 0.817 RESID 124 (V): CB 32.240 32.240 32.755 -0.515 RESID 124 (V): H 6.877 6.877 7.847 -0.970 RESID 125 (V): N 129.030 129.030 124.866 4.164 RESID 125 (V): HA 5.269 5.269 5.172 0.097 RESID 125 (V): C 176.640 176.640 175.178 1.462 RESID 125 (V): CA 61.080 61.080 60.983 0.097 RESID 125 (V): CB 33.420 33.420 34.545 -1.125 RESID 125 (V): H 8.529 8.529 8.425 0.104 RESID 126 (Q): N 125.880 125.880 124.871 1.009 RESID 126 (Q): HA 4.837 4.837 4.857 -0.020 RESID 126 (Q): C 173.960 173.960 174.112 -0.152 RESID 126 (Q): CA 54.640 54.640 54.177 0.463 RESID 126 (Q): CB 34.680 34.680 32.304 2.376 RESID 126 (Q): H 8.989 8.989 9.059 -0.070 RESID 127 (T): N 121.970 121.970 118.798 3.172 RESID 127 (T): HA 5.347 5.347 5.385 -0.038 RESID 127 (T): C 174.500 174.500 174.426 0.074 RESID 127 (T): CA 62.730 62.730 61.888 0.842 RESID 127 (T): CB 69.540 69.540 69.674 -0.134 RESID 127 (T): H 8.912 8.912 8.579 0.333 RESID 128 (V): N 121.810 121.810 119.663 2.147 RESID 128 (V): HA 5.002 5.002 4.893 0.109 RESID 128 (V): C 174.840 174.840 173.941 0.899 RESID 128 (V): CA 59.050 59.050 60.300 -1.250 RESID 128 (V): CB 35.840 35.840 35.156 0.684 RESID 128 (V): H 9.513 9.513 9.237 0.276 RESID 129 (K): N 121.050 121.050 119.180 1.870 RESID 129 (K): HA 4.436 4.436 4.862 -0.426 RESID 129 (K): C 178.110 178.110 178.119 -0.009 RESID 129 (K): CA 57.110 57.110 54.995 2.115 RESID 129 (K): CB 34.170 34.170 34.309 -0.139 RESID 129 (K): H 9.021 9.021 8.838 0.183 RESID 130 (H): N 119.600 119.600 120.870 -1.270 RESID 130 (H): HA 4.476 4.476 4.433 0.043 RESID 130 (H): C 176.820 176.820 177.610 -0.790 RESID 130 (H): CA 60.350 60.350 59.536 0.814 RESID 130 (H): CB 30.460 30.460 30.205 0.255 RESID 130 (H): H 8.679 8.679 8.676 0.003 RESID 131 (I): N 109.320 109.320 113.107 -3.787 RESID 131 (I): HA 4.260 4.260 3.684 0.576 RESID 131 (I): C 176.350 176.350 175.660 0.690 RESID 131 (I): CA 62.710 62.710 62.671 0.039 RESID 131 (I): CB 38.060 38.060 36.876 1.184 RESID 131 (I): H 6.790 6.790 8.223 -1.433 RESID 132 (H): N 121.710 121.710 115.468 6.242 RESID 132 (H): HA 4.972 4.972 4.936 0.036 RESID 132 (H): C 172.680 172.680 173.993 -1.313 RESID 132 (H): CA 55.110 55.110 55.991 -0.881 RESID 132 (H): CB 31.830 31.830 31.615 0.215 RESID 132 (H): H 8.064 8.064 7.652 0.412 RESID 133 (V): N 118.360 118.360 116.976 1.384 RESID 133 (V): HA 5.004 5.004 4.790 0.214 RESID 133 (V): C 173.990 173.990 173.975 0.015 RESID 133 (V): CA 61.300 61.300 60.153 1.147 RESID 133 (V): CB 34.050 34.050 34.699 -0.649 RESID 133 (V): H 7.614 7.614 7.392 0.222 RESID 134 (K): N 123.720 123.720 120.607 3.113 RESID 134 (K): HA 4.820 4.820 4.694 0.126 RESID 134 (K): C 173.820 173.820 174.405 -0.585 RESID 134 (K): CA 54.220 54.220 53.527 0.693 RESID 134 (K): CB 36.630 36.630 35.807 0.823 RESID 134 (K): H 9.207 9.207 8.632 0.575 RESID 135 (A): N 121.610 121.610 121.126 0.484 RESID 135 (A): HA 4.436 4.436 3.906 0.530 RESID 135 (A): C 177.670 177.670 177.076 0.594 RESID 135 (A): CA 52.200 52.200 52.341 -0.141 RESID 135 (A): CB 19.110 19.110 18.802 0.308 RESID 135 (A): H 8.560 8.560 8.376 0.184 RESID 136 (F): N 120.080 120.080 118.123 1.957 RESID 136 (F): HA 4.263 4.263 4.176 0.087 RESID 136 (F): C 175.380 175.380 175.699 -0.319 RESID 136 (F): CA 58.860 58.860 59.251 -0.391 RESID 136 (F): CB 40.150 40.150 39.391 0.759 RESID 136 (F): H 8.680 8.680 7.758 0.922 RESID 137 (S): N 117.820 117.820 113.500 4.320 RESID 137 (S): HA 4.367 4.367 4.222 0.145 RESID 137 (S): CA 57.350 57.350 58.782 -1.432 RESID 137 (S): CB 64.220 64.220 63.147 1.073 RESID 137 (S): H 7.298 7.298 7.239 0.059 RESID 138 (K): HA 4.178 4.178 3.823 0.355 RESID 138 (K): C 176.260 176.260 177.830 -1.570 RESID 138 (K): CA 56.740 56.740 59.200 -2.460 RESID 138 (K): CB 32.800 32.800 32.545 0.254 RESID 139 (D): N 120.500 120.500 118.390 2.110 RESID 139 (D): HA 4.525 4.525 4.478 0.047 RESID 139 (D): CA 54.640 54.640 55.258 -0.619 RESID 139 (D): CB 40.980 40.980 41.236 -0.256 RESID 139 (D): H 8.245 8.245 8.483 -0.238 RESID 140 (Q): N 120.290 120.290 116.226 4.064 RESID 140 (Q): HA 4.247 4.247 4.497 -0.250 RESID 140 (Q): CA 56.060 56.060 54.784 1.276 RESID 140 (Q): CB 29.390 29.390 32.427 -3.037 RESID 140 (Q): H 8.212 8.212 7.977 0.235 RESID 141 (N): N 121.710 121.710 117.978 3.732 RESID 141 (N): HA 4.721 4.721 4.706 0.015 RESID 141 (N): CA 53.079 53.079 53.426 -0.347 RESID 141 (N): CB 38.910 38.910 39.851 -0.941 RESID 141 (N): H 8.064 8.064 8.508 -0.444 RESID 142 (I): N 120.890 120.890 117.300 3.590 RESID 142 (I): HA 4.172 4.172 4.671 -0.499 RESID 142 (I): C 176.330 176.330 176.685 -0.355 RESID 142 (I): CA 61.350 61.350 60.987 0.363 RESID 142 (I): CB 38.575 38.575 39.043 -0.468 RESID 142 (I): H 8.010 8.010 8.791 -0.781 RESID 143 (V): N 123.520 123.520 120.671 2.849 RESID 143 (V): HA 4.108 4.108 4.250 -0.142 RESID 143 (V): C 176.740 176.740 177.292 -0.552 RESID 143 (V): CA 62.710 62.710 62.966 -0.256 RESID 143 (V): CB 32.570 32.570 34.080 -1.510 RESID 143 (V): H 8.157 8.157 8.810 -0.653 RESID 144 (G): N 112.060 112.060 109.084 2.976 RESID 144 (G): C 173.940 173.940 173.978 -0.038 RESID 144 (G): CA 45.480 45.480 46.603 -1.123 RESID 144 (G): H 8.408 8.408 8.654 -0.246 RESID 145 (N): N 118.830 118.830 115.428 3.402 RESID 145 (N): HA 4.716 4.716 4.667 0.049 RESID 145 (N): C 175.220 175.220 173.682 1.538 RESID 145 (N): CA 53.160 53.160 52.164 0.995 RESID 145 (N): CB 39.000 39.000 40.845 -1.845 RESID 145 (N): H 8.305 8.305 7.403 0.902 RESID 146 (A): N 124.400 124.400 125.742 -1.342 RESID 146 (A): HA 4.340 4.340 4.396 -0.056 RESID 146 (A): C 177.870 177.870 177.083 0.787 RESID 146 (A): CA 53.020 53.020 52.285 0.735 RESID 146 (A): CB 19.090 19.090 17.657 1.433 RESID 146 (A): H 8.341 8.341 8.698 -0.357 RESID 364 (A): N 124.540 124.540 126.458 -1.918 RESID 364 (A): HA 4.264 4.264 4.777 -0.513 RESID 364 (A): CA 52.655 52.655 51.970 0.685 RESID 364 (A): CB 19.130 19.130 21.331 -2.201 RESID 364 (A): H 8.267 8.267 8.640 -0.373 RESID 365 (H): HA 4.824 4.824 5.011 -0.187 RESID 365 (H): H 8.447 8.447 7.958 0.489 RESID 366 (S): N 117.450 117.450 113.824 3.626 RESID 366 (S): HA 4.460 4.460 4.686 -0.226 RESID 366 (S): CA 58.330 58.330 56.992 1.337 RESID 366 (S): CB 64.030 64.030 66.239 -2.209 RESID 366 (S): H 8.287 8.287 8.100 0.187 RESID 367 (S): N 117.450 117.450 114.855 2.595 RESID 367 (S): HA 4.460 4.460 4.636 -0.176 RESID 367 (S): CA 58.330 58.330 58.951 -0.621 RESID 367 (S): CB 64.030 64.030 63.567 0.463 RESID 367 (S): H 8.287 8.287 8.481 -0.194 RESID 372 (K): N 123.390 123.390 122.117 1.273 RESID 372 (K): HA 4.348 4.348 4.514 -0.166 RESID 372 (K): CA 56.640 56.640 56.097 0.543 RESID 372 (K): CB 33.150 33.150 32.886 0.265 RESID 372 (K): H 8.416 8.416 8.070 0.346 RESID 373 (K): N 123.390 123.390 121.419 1.971 RESID 373 (K): HA 4.348 4.348 4.069 0.279 RESID 373 (K): CA 56.286 56.286 56.716 -0.430 RESID 373 (K): CB 33.150 33.150 32.412 0.738 RESID 373 (K): H 8.416 8.416 8.282 0.134 N HA C CA CB H RESID 86 (E): 3.374 -0.109 -0.116 1.548 0.794 0.032 RESID 87 (F): 5.156 0.578 0.241 -1.740 4.469 0.105 RESID 88 (Q): 1.660 -0.048 -0.191 -0.216 0.636 1.282 RESID 89 (I): -1.308 -0.220 0.782 -0.001 0.334 0.033 RESID 90 (N): 0.203 -0.073 -0.278 0.944 0.573 0.071 RESID 91 (E): 4.719 -0.462 1.341 3.496 -1.262 0.287 RESID 92 (Q): 4.481 -0.206 -0.822 -1.131 -0.679 0.026 RESID 93 (V): 5.145 0.185 1.241 -0.477 1.089 0.098 RESID 94 (L): -2.981 0.008 0.167 0.353 1.851 0.081 RESID 95 (A): -3.337 0.631 -0.348 -0.233 0.220 0.102 RESID 96 (S): -3.111 -0.225 -0.423 -2.348 0.404 -0.337 RESID 97 (W): -4.998 0.986 -0.569 -2.029 0.788 -0.515 RESID 98 (S): -0.425 -0.041 -0.923 -1.220 -0.211 -1.500 RESID 99 (D): 0.012 0.069 0.490 -0.859 -0.746 0.378 RESID 100 (S): 1.638 -0.159 0.101 1.399 0.021 -0.300 RESID 101 (R): 3.305 -0.023 0.002 0.593 -0.113 0.693 RESID 102 (F): -0.454 -0.244 -0.329 1.873 2.083 0.312 RESID 103 (Y): -0.350 -0.337 ----- 0.229 -0.513 0.337 RESID 104 (P): ----- -0.186 -0.320 1.075 0.027 ----- RESID 105 (A): 2.883 0.781 -0.034 0.249 1.111 0.372 RESID 106 (K): -3.286 0.486 0.173 -0.613 1.610 -0.302 RESID 107 (V): -3.862 -0.113 0.713 0.292 -0.028 -0.597 RESID 108 (T): 2.506 0.172 0.736 0.573 -1.135 0.821 RESID 109 (A): 0.256 -0.184 0.111 1.548 1.011 0.392 RESID 110 (V): 4.759 -0.232 0.977 1.375 -2.749 0.272 RESID 111 (N): -1.121 -0.023 ----- 1.094 -0.877 -0.726 RESID 112 (K): ----- 0.287 -0.849 -0.165 -0.404 ----- RESID 113 (D): 0.499 0.104 0.087 -2.297 -1.179 -0.185 RESID 114 (G): 1.302 ----- 1.399 0.988 ----- -0.093 RESID 115 (T): -1.991 -0.540 1.312 1.063 0.441 -0.501 RESID 116 (Y): -2.017 0.178 1.473 -0.434 -1.734 -0.295 RESID 117 (T): 2.733 -0.277 0.761 1.765 -1.740 0.074 RESID 118 (V): 0.735 0.130 -0.678 -1.161 -0.674 0.107 RESID 119 (K): -0.901 -0.104 2.907 -0.056 -1.048 0.057 RESID 120 (F): 1.967 0.339 1.169 2.108 1.757 0.457 RESID 121 (Y): -2.989 0.214 -2.031 -1.027 -0.592 0.277 RESID 122 (D): 0.389 -0.209 -0.606 -2.281 -2.538 -0.910 RESID 123 (G): 1.902 ----- -0.579 0.535 ----- 0.097 RESID 124 (V): -0.067 -0.229 -0.562 0.817 -0.515 -0.970 RESID 125 (V): 4.164 0.097 1.462 0.097 -1.125 0.104 RESID 126 (Q): 1.009 -0.020 -0.152 0.463 2.376 -0.070 RESID 127 (T): 3.172 -0.038 0.074 0.842 -0.134 0.333 RESID 128 (V): 2.147 0.109 0.899 -1.250 0.684 0.276 RESID 129 (K): 1.870 -0.426 -0.009 2.115 -0.139 0.183 RESID 130 (H): -1.270 0.043 -0.790 0.814 0.255 0.003 RESID 131 (I): -3.787 0.576 0.690 0.039 1.184 -1.433 RESID 132 (H): 6.242 0.036 -1.313 -0.881 0.215 0.412 RESID 133 (V): 1.384 0.214 0.015 1.147 -0.649 0.222 RESID 134 (K): 3.113 0.126 -0.585 0.693 0.823 0.575 RESID 135 (A): 0.484 0.530 0.594 -0.141 0.308 0.184 RESID 136 (F): 1.957 0.087 -0.319 -0.391 0.759 0.922 RESID 137 (S): 4.320 0.145 ----- -1.432 1.073 0.059 RESID 138 (K): ----- 0.355 -1.570 -2.460 0.254 ----- RESID 139 (D): 2.110 0.047 ----- -0.619 -0.256 -0.238 RESID 140 (Q): 4.064 -0.250 ----- 1.276 -3.037 0.235 RESID 141 (N): 3.732 0.015 ----- -0.347 -0.941 -0.444 RESID 142 (I): 3.590 -0.499 -0.355 0.363 -0.468 -0.781 RESID 143 (V): 2.849 -0.142 -0.552 -0.256 -1.510 -0.653 RESID 144 (G): 2.976 ----- -0.038 -1.123 ----- -0.246 RESID 145 (N): 3.402 0.049 1.538 0.995 -1.845 0.902 RESID 146 (A): -1.342 -0.056 0.787 0.735 1.433 -0.357 RESID 364 (A): -1.918 -0.513 ----- 0.685 -2.201 -0.373 RESID 365 (H): ----- -0.187 ----- ----- ----- 0.489 RESID 366 (S): 3.626 -0.226 ----- 1.337 -2.209 0.187 RESID 367 (S): 2.595 -0.176 ----- -0.621 0.463 -0.194 RESID 372 (K): 1.273 -0.166 ----- 0.543 0.265 0.346 RESID 373 (K): 1.971 0.279 ----- -0.430 0.738 0.134 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 63 Average Difference: -1.114 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 71 Average Difference: -0.042 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 56 Average Difference: -0.143 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 67 Average Difference: -0.105 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 64 Average Difference: 0.027 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: -0.005 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.225 0.211 RESID 85 (S): C 173.840 173.840 172.376 1.464 RESID 85 (S): CA 58.100 58.100 57.870 0.230 RESID 85 (S): CB 64.010 64.010 64.037 -0.027 RESID 86 (E): N 122.440 122.440 120.829 1.611 RESID 86 (E): HA 4.051 4.051 4.226 -0.175 RESID 86 (E): C 175.710 175.710 173.999 1.711 RESID 86 (E): CA 57.119 57.119 55.248 1.871 RESID 86 (E): CB 30.746 30.746 32.633 -1.887 RESID 86 (E): H 8.107 8.107 7.670 0.437 RESID 87 (F): N 118.700 118.700 122.878 -4.178 RESID 87 (F): HA 4.873 4.873 4.868 0.005 RESID 87 (F): C 174.600 174.600 175.048 -0.448 RESID 87 (F): CA 57.125 57.125 57.211 -0.086 RESID 87 (F): CB 40.769 40.769 40.455 0.314 RESID 87 (F): H 7.598 7.598 8.571 -0.973 RESID 88 (Q): N 118.630 118.630 120.716 -2.086 RESID 88 (Q): HA 4.678 4.678 4.659 0.019 RESID 88 (Q): C 175.670 175.670 174.831 0.839 RESID 88 (Q): CA 53.455 53.455 53.733 -0.278 RESID 88 (Q): CB 31.900 31.900 32.038 -0.137 RESID 88 (Q): H 8.906 8.906 8.514 0.392 RESID 89 (I): N 118.880 118.880 121.015 -2.135 RESID 89 (I): HA 3.396 3.396 3.631 -0.235 RESID 89 (I): C 177.130 177.130 176.318 0.812 RESID 89 (I): CA 63.692 63.692 63.932 -0.240 RESID 89 (I): CB 37.430 37.430 37.449 -0.019 RESID 89 (I): H 8.384 8.384 8.410 -0.026 RESID 90 (N): N 119.090 119.090 118.750 0.340 RESID 90 (N): HA 4.244 4.244 4.398 -0.154 RESID 90 (N): C 173.870 173.870 174.026 -0.156 RESID 90 (N): CA 55.690 55.690 54.785 0.905 RESID 90 (N): CB 37.400 37.400 37.075 0.325 RESID 90 (N): H 9.136 9.136 8.924 0.212 RESID 91 (E): N 122.200 122.200 118.154 4.046 RESID 91 (E): HA 4.204 4.204 4.630 -0.426 RESID 91 (E): C 176.040 176.040 175.135 0.905 RESID 91 (E): CA 57.700 57.700 54.381 3.319 RESID 91 (E): CB 31.380 31.380 32.770 -1.390 RESID 91 (E): H 8.157 8.157 7.790 0.367 RESID 92 (Q): N 124.360 124.360 120.589 3.771 RESID 92 (Q): HA 4.834 4.834 5.143 -0.309 RESID 92 (Q): C 174.920 174.920 176.073 -1.153 RESID 92 (Q): CA 55.726 55.726 55.522 0.204 RESID 92 (Q): CB 28.992 28.992 29.572 -0.580 RESID 92 (Q): H 8.605 8.605 8.720 -0.115 RESID 93 (V): N 118.540 118.540 113.822 4.718 RESID 93 (V): HA 4.703 4.703 4.332 0.371 RESID 93 (V): C 174.780 174.780 173.896 0.884 RESID 93 (V): CA 59.533 59.533 59.998 -0.465 RESID 93 (V): CB 35.987 35.987 34.953 1.034 RESID 93 (V): H 8.997 8.997 9.077 -0.080 RESID 94 (L): N 118.610 118.610 121.077 -2.467 RESID 94 (L): HA 5.002 5.002 5.070 -0.068 RESID 94 (L): C 175.290 175.290 175.283 0.007 RESID 94 (L): CA 53.858 53.858 53.605 0.253 RESID 94 (L): CB 44.658 44.658 42.994 1.664 RESID 94 (L): H 8.618 8.618 8.520 0.098 RESID 95 (A): N 122.870 122.870 126.889 -4.019 RESID 95 (A): HA 5.865 5.865 5.495 0.370 RESID 95 (A): C 176.220 176.220 176.788 -0.568 RESID 95 (A): CA 49.950 49.950 50.156 -0.206 RESID 95 (A): CB 23.140 23.140 22.689 0.451 RESID 95 (A): H 9.335 9.335 9.386 -0.051 RESID 96 (S): N 117.200 117.200 118.813 -1.613 RESID 96 (S): HA 4.520 4.520 4.525 -0.005 RESID 96 (S): C 174.250 174.250 173.816 0.434 RESID 96 (S): CA 57.245 57.245 59.180 -1.935 RESID 96 (S): CB 63.974 63.974 63.973 0.001 RESID 96 (S): H 8.513 8.513 9.011 -0.498 RESID 97 (W): N 125.340 125.340 127.874 -2.534 RESID 97 (W): HA 5.237 5.237 5.148 0.089 RESID 97 (W): C 176.630 176.630 176.792 -0.162 RESID 97 (W): CA 54.890 54.890 56.424 -1.534 RESID 97 (W): CB 31.020 31.020 32.097 -1.077 RESID 97 (W): H 8.621 8.621 8.710 -0.089 RESID 98 (S): N 118.120 118.120 118.999 -0.879 RESID 98 (S): HA 3.912 3.912 3.967 -0.055 RESID 98 (S): C 173.650 173.650 175.324 -1.674 RESID 98 (S): CA 59.400 59.400 60.597 -1.197 RESID 98 (S): CB 62.330 62.330 62.983 -0.653 RESID 98 (S): H 6.530 6.530 8.489 -1.959 RESID 99 (D): N 119.980 119.980 118.471 1.509 RESID 99 (D): HA 4.440 4.440 4.240 0.200 RESID 99 (D): C 176.200 176.200 176.640 -0.440 RESID 99 (D): CA 53.420 53.420 55.922 -2.502 RESID 99 (D): CB 40.190 40.190 41.355 -1.165 RESID 99 (D): H 7.834 7.834 7.569 0.265 RESID 100 (S): N 110.670 110.670 109.786 0.884 RESID 100 (S): HA 3.923 3.923 4.475 -0.552 RESID 100 (S): C 173.090 173.090 173.814 -0.724 RESID 100 (S): CA 60.410 60.410 58.908 1.502 RESID 100 (S): CB 62.350 62.350 64.561 -2.211 RESID 100 (S): H 8.127 8.127 8.382 -0.255 RESID 101 (R): N 120.850 120.850 120.811 0.039 RESID 101 (R): HA 4.471 4.471 4.362 0.109 RESID 101 (R): C 174.190 174.190 174.774 -0.584 RESID 101 (R): CA 55.010 55.010 54.574 0.436 RESID 101 (R): CB 31.000 31.000 30.646 0.354 RESID 101 (R): H 8.097 8.097 8.043 0.054 RESID 102 (F): N 118.370 118.370 119.419 -1.049 RESID 102 (F): HA 4.833 4.833 4.420 0.413 RESID 102 (F): C 175.840 175.840 175.705 0.135 RESID 102 (F): CA 57.740 57.740 59.680 -1.940 RESID 102 (F): CB 41.020 41.020 38.688 2.332 RESID 102 (F): H 8.400 8.400 7.674 0.726 RESID 103 (Y): N 119.450 119.450 121.726 -2.276 RESID 103 (Y): HA 5.140 5.140 5.026 0.114 RESID 103 (Y): CA 55.710 55.710 55.859 -0.149 RESID 103 (Y): CB 41.660 41.660 42.151 -0.491 RESID 103 (Y): H 9.263 9.263 8.978 0.285 RESID 104 (P): HA 5.028 5.028 5.298 -0.270 RESID 104 (P): C 175.500 175.500 175.876 -0.376 RESID 104 (P): CA 63.860 63.860 62.748 1.112 RESID 104 (P): CB 32.600 32.600 32.665 -0.065 RESID 105 (A): N 124.530 124.530 121.957 2.573 RESID 105 (A): HA 4.798 4.798 4.033 0.765 RESID 105 (A): C 174.470 174.470 174.542 -0.072 RESID 105 (A): CA 50.880 50.880 50.830 0.050 RESID 105 (A): CB 23.400 23.400 22.540 0.860 RESID 105 (A): H 9.121 9.121 8.819 0.302 RESID 106 (K): N 117.940 117.940 120.552 -2.612 RESID 106 (K): HA 5.217 5.217 4.905 0.312 RESID 106 (K): C 176.420 176.420 176.094 0.326 RESID 106 (K): CA 54.000 54.000 54.558 -0.558 RESID 106 (K): CB 36.080 36.080 34.927 1.153 RESID 106 (K): H 8.064 8.064 8.454 -0.390 RESID 107 (V): N 123.950 123.950 126.913 -2.963 RESID 107 (V): HA 3.956 3.956 4.102 -0.146 RESID 107 (V): C 177.040 177.040 176.931 0.109 RESID 107 (V): CA 64.060 64.060 63.609 0.451 RESID 107 (V): CB 31.930 31.930 31.242 0.688 RESID 107 (V): H 8.264 8.264 8.867 -0.603 RESID 108 (T): N 121.600 121.600 117.407 4.193 RESID 108 (T): HA 4.680 4.680 4.553 0.127 RESID 108 (T): C 175.270 175.270 174.538 0.732 RESID 108 (T): CA 62.180 62.180 61.376 0.804 RESID 108 (T): CB 68.940 68.940 70.446 -1.506 RESID 108 (T): H 9.633 9.633 8.997 0.636 RESID 109 (A): N 123.390 123.390 124.322 -0.932 RESID 109 (A): HA 4.439 4.439 4.611 -0.172 RESID 109 (A): C 174.910 174.910 174.988 -0.078 RESID 109 (A): CA 53.410 53.410 51.741 1.669 RESID 109 (A): CB 22.215 22.215 21.630 0.585 RESID 109 (A): H 8.058 8.058 7.954 0.104 RESID 110 (V): N 123.310 123.310 118.875 4.435 RESID 110 (V): HA 4.100 4.100 4.142 -0.042 RESID 110 (V): C 175.510 175.510 174.433 1.077 RESID 110 (V): CA 62.680 62.680 60.982 1.698 RESID 110 (V): CB 32.730 32.730 35.205 -2.475 RESID 110 (V): H 8.541 8.541 8.242 0.299 RESID 111 (N): N 123.230 123.230 124.140 -0.910 RESID 111 (N): HA 4.937 4.937 4.946 -0.009 RESID 111 (N): CA 53.095 53.095 51.946 1.149 RESID 111 (N): CB 39.550 39.550 40.514 -0.964 RESID 111 (N): H 7.957 7.957 8.599 -0.642 RESID 112 (K): HA 4.184 4.184 3.927 0.257 RESID 112 (K): C 176.120 176.120 177.137 -1.017 RESID 112 (K): CA 58.310 58.310 58.346 -0.036 RESID 112 (K): CB 31.910 31.910 32.265 -0.355 RESID 113 (D): N 117.410 117.410 116.584 0.826 RESID 113 (D): HA 4.532 4.532 4.450 0.082 RESID 113 (D): C 177.040 177.040 177.125 -0.085 RESID 113 (D): CA 52.887 52.887 55.003 -2.116 RESID 113 (D): CB 39.990 39.990 41.118 -1.128 RESID 113 (D): H 7.867 7.867 8.087 -0.220 RESID 114 (G): N 107.300 107.300 105.931 1.369 RESID 114 (G): C 174.640 174.640 173.333 1.307 RESID 114 (G): CA 45.790 45.790 44.847 0.943 RESID 114 (G): H 7.944 7.944 8.019 -0.075 RESID 115 (T): N 108.940 108.940 111.710 -2.770 RESID 115 (T): HA 4.824 4.824 5.361 -0.537 RESID 115 (T): C 173.650 173.650 172.232 1.418 RESID 115 (T): CA 60.640 60.640 59.782 0.858 RESID 115 (T): CB 72.740 72.740 72.212 0.528 RESID 115 (T): H 7.381 7.381 7.789 -0.408 RESID 116 (Y): N 116.170 116.170 117.831 -1.661 RESID 116 (Y): HA 5.175 5.175 4.973 0.202 RESID 116 (Y): C 175.890 175.890 174.319 1.571 RESID 116 (Y): CA 57.010 57.010 57.530 -0.520 RESID 116 (Y): CB 42.170 42.170 43.998 -1.828 RESID 116 (Y): H 9.058 9.058 9.317 -0.259 RESID 117 (T): N 120.780 120.780 118.749 2.031 RESID 117 (T): HA 5.116 5.116 5.343 -0.227 RESID 117 (T): C 173.990 173.990 173.165 0.825 RESID 117 (T): CA 63.060 63.060 61.206 1.854 RESID 117 (T): CB 69.255 69.255 70.891 -1.636 RESID 117 (T): H 9.035 9.035 8.956 0.079 RESID 118 (V): N 120.000 120.000 120.685 -0.685 RESID 118 (V): HA 5.249 5.249 5.051 0.198 RESID 118 (V): C 172.390 172.390 173.092 -0.702 RESID 118 (V): CA 57.740 57.740 59.502 -1.762 RESID 118 (V): CB 34.930 34.930 35.553 -0.623 RESID 118 (V): H 9.183 9.183 9.039 0.144 RESID 119 (K): N 121.000 121.000 122.070 -1.070 RESID 119 (K): HA 5.062 5.062 5.030 0.032 RESID 119 (K): C 178.050 178.050 175.055 2.995 RESID 119 (K): CA 54.210 54.210 54.210 -0.000 RESID 119 (K): CB 34.920 34.920 35.738 -0.818 RESID 119 (K): H 8.802 8.802 8.755 0.047 RESID 120 (F): N 127.480 127.480 125.282 2.198 RESID 120 (F): HA 4.746 4.746 4.270 0.476 RESID 120 (F): C 178.110 178.110 176.931 1.179 RESID 120 (F): CA 59.610 59.610 57.271 2.339 RESID 120 (F): CB 42.040 42.040 39.913 2.127 RESID 120 (F): H 9.634 9.634 9.033 0.602 RESID 121 (Y): N 119.600 119.600 122.256 -2.656 RESID 121 (Y): HA 4.404 4.404 4.239 0.165 RESID 121 (Y): C 174.890 174.890 176.831 -1.941 RESID 121 (Y): CA 59.912 59.912 60.718 -0.806 RESID 121 (Y): CB 37.440 37.440 38.044 -0.604 RESID 121 (Y): H 8.679 8.679 8.242 0.437 RESID 122 (D): N 117.780 117.780 117.443 0.337 RESID 122 (D): HA 4.313 4.313 4.510 -0.197 RESID 122 (D): C 176.810 176.810 177.367 -0.557 RESID 122 (D): CA 52.670 52.670 54.920 -2.250 RESID 122 (D): CB 38.710 38.710 41.243 -2.533 RESID 122 (D): H 7.128 7.128 7.944 -0.816 RESID 123 (G): N 108.200 108.200 106.322 1.878 RESID 123 (G): C 173.670 173.670 174.212 -0.542 RESID 123 (G): CA 45.250 45.250 44.716 0.534 RESID 123 (G): H 8.242 8.242 7.831 0.411 RESID 124 (V): N 121.320 121.320 122.322 -1.002 RESID 124 (V): HA 3.843 3.843 4.141 -0.298 RESID 124 (V): C 174.610 174.610 175.432 -0.822 RESID 124 (V): CA 63.970 63.970 62.963 1.007 RESID 124 (V): CB 32.240 32.240 32.614 -0.374 RESID 124 (V): H 6.877 6.877 7.865 -0.988 RESID 125 (V): N 129.030 129.030 124.454 4.576 RESID 125 (V): HA 5.269 5.269 4.977 0.292 RESID 125 (V): C 176.640 176.640 175.241 1.399 RESID 125 (V): CA 61.080 61.080 60.780 0.300 RESID 125 (V): CB 33.420 33.420 35.120 -1.700 RESID 125 (V): H 8.529 8.529 8.409 0.120 RESID 126 (Q): N 125.880 125.880 124.380 1.500 RESID 126 (Q): HA 4.837 4.837 4.864 -0.027 RESID 126 (Q): C 173.960 173.960 174.076 -0.116 RESID 126 (Q): CA 54.640 54.640 54.128 0.512 RESID 126 (Q): CB 34.680 34.680 32.323 2.357 RESID 126 (Q): H 8.989 8.989 9.020 -0.031 RESID 127 (T): N 121.970 121.970 118.976 2.994 RESID 127 (T): HA 5.347 5.347 5.396 -0.049 RESID 127 (T): C 174.500 174.500 174.278 0.222 RESID 127 (T): CA 62.730 62.730 61.674 1.056 RESID 127 (T): CB 69.540 69.540 69.708 -0.168 RESID 127 (T): H 8.912 8.912 8.569 0.343 RESID 128 (V): N 121.810 121.810 120.206 1.604 RESID 128 (V): HA 5.002 5.002 5.034 -0.032 RESID 128 (V): C 174.840 174.840 174.070 0.770 RESID 128 (V): CA 59.050 59.050 59.535 -0.485 RESID 128 (V): CB 35.840 35.840 35.723 0.117 RESID 128 (V): H 9.513 9.513 9.283 0.230 RESID 129 (K): N 121.050 121.050 118.859 2.191 RESID 129 (K): HA 4.436 4.436 4.942 -0.506 RESID 129 (K): C 178.110 178.110 178.199 -0.089 RESID 129 (K): CA 57.110 57.110 54.993 2.116 RESID 129 (K): CB 34.170 34.170 34.231 -0.061 RESID 129 (K): H 9.021 9.021 8.758 0.263 RESID 130 (H): N 119.600 119.600 120.922 -1.322 RESID 130 (H): HA 4.476 4.476 4.427 0.049 RESID 130 (H): C 176.820 176.820 177.597 -0.777 RESID 130 (H): CA 60.350 60.350 59.654 0.696 RESID 130 (H): CB 30.460 30.460 30.216 0.244 RESID 130 (H): H 8.679 8.679 8.703 -0.024 RESID 131 (I): N 109.320 109.320 112.933 -3.613 RESID 131 (I): HA 4.260 4.260 3.658 0.602 RESID 131 (I): C 176.350 176.350 175.508 0.842 RESID 131 (I): CA 62.710 62.710 62.551 0.159 RESID 131 (I): CB 38.060 38.060 36.769 1.291 RESID 131 (I): H 6.790 6.790 8.234 -1.444 RESID 132 (H): N 121.710 121.710 115.731 5.979 RESID 132 (H): HA 4.972 4.972 4.832 0.140 RESID 132 (H): C 172.680 172.680 173.925 -1.245 RESID 132 (H): CA 55.110 55.110 55.914 -0.804 RESID 132 (H): CB 31.830 31.830 31.541 0.289 RESID 132 (H): H 8.064 8.064 7.693 0.371 RESID 133 (V): N 118.360 118.360 118.216 0.144 RESID 133 (V): HA 5.004 5.004 5.058 -0.054 RESID 133 (V): C 173.990 173.990 173.979 0.011 RESID 133 (V): CA 61.300 61.300 61.014 0.286 RESID 133 (V): CB 34.050 34.050 35.106 -1.056 RESID 133 (V): H 7.614 7.614 7.604 0.010 RESID 134 (K): N 123.720 123.720 122.469 1.251 RESID 134 (K): HA 4.820 4.820 4.741 0.079 RESID 134 (K): C 173.820 173.820 174.373 -0.553 RESID 134 (K): CA 54.220 54.220 53.535 0.685 RESID 134 (K): CB 36.630 36.630 35.754 0.876 RESID 134 (K): H 9.207 9.207 8.848 0.359 RESID 135 (A): N 121.610 121.610 121.326 0.284 RESID 135 (A): HA 4.436 4.436 3.909 0.527 RESID 135 (A): C 177.670 177.670 176.955 0.715 RESID 135 (A): CA 52.200 52.200 52.385 -0.185 RESID 135 (A): CB 19.110 19.110 19.033 0.077 RESID 135 (A): H 8.560 8.560 8.388 0.172 RESID 136 (F): N 120.080 120.080 118.280 1.800 RESID 136 (F): HA 4.263 4.263 4.121 0.142 RESID 136 (F): C 175.380 175.380 175.739 -0.359 RESID 136 (F): CA 58.860 58.860 59.292 -0.432 RESID 136 (F): CB 40.150 40.150 39.303 0.847 RESID 136 (F): H 8.680 8.680 7.470 1.210 RESID 137 (S): N 117.820 117.820 113.605 4.215 RESID 137 (S): HA 4.367 4.367 4.191 0.176 RESID 137 (S): CA 57.350 57.350 58.951 -1.601 RESID 137 (S): CB 64.220 64.220 63.558 0.662 RESID 137 (S): H 7.298 7.298 7.526 -0.228 RESID 138 (K): HA 4.178 4.178 3.724 0.454 RESID 138 (K): C 176.260 176.260 177.821 -1.561 RESID 138 (K): CA 56.740 56.740 59.197 -2.457 RESID 138 (K): CB 32.800 32.800 32.385 0.415 RESID 139 (D): N 120.500 120.500 118.857 1.643 RESID 139 (D): HA 4.525 4.525 4.376 0.149 RESID 139 (D): CA 54.640 54.640 55.619 -0.979 RESID 139 (D): CB 40.980 40.980 41.273 -0.293 RESID 139 (D): H 8.245 8.245 8.478 -0.233 RESID 140 (Q): N 120.290 120.290 115.252 5.038 RESID 140 (Q): HA 4.247 4.247 4.482 -0.235 RESID 140 (Q): CA 56.060 56.060 54.716 1.344 RESID 140 (Q): CB 29.390 29.390 32.137 -2.747 RESID 140 (Q): H 8.212 8.212 8.041 0.171 RESID 141 (N): N 121.710 121.710 118.680 3.030 RESID 141 (N): HA 4.721 4.721 4.757 -0.036 RESID 141 (N): CA 53.079 53.079 54.064 -0.985 RESID 141 (N): CB 38.910 38.910 39.400 -0.490 RESID 141 (N): H 8.064 8.064 8.778 -0.714 RESID 142 (I): N 120.890 120.890 119.556 1.334 RESID 142 (I): HA 4.172 4.172 4.523 -0.351 RESID 142 (I): C 176.330 176.330 175.215 1.115 RESID 142 (I): CA 61.350 61.350 61.681 -0.331 RESID 142 (I): CB 38.575 38.575 38.555 0.020 RESID 142 (I): H 8.010 8.010 8.865 -0.855 RESID 143 (V): N 123.520 123.520 120.774 2.746 RESID 143 (V): HA 4.108 4.108 4.337 -0.229 RESID 143 (V): C 176.740 176.740 176.811 -0.071 RESID 143 (V): CA 62.710 62.710 63.086 -0.376 RESID 143 (V): CB 32.570 32.570 34.063 -1.493 RESID 143 (V): H 8.157 8.157 8.783 -0.626 RESID 144 (G): N 112.060 112.060 109.187 2.873 RESID 144 (G): C 173.940 173.940 174.429 -0.489 RESID 144 (G): CA 45.480 45.480 46.249 -0.770 RESID 144 (G): H 8.408 8.408 8.586 -0.178 RESID 145 (N): N 118.830 118.830 115.568 3.262 RESID 145 (N): HA 4.716 4.716 4.727 -0.011 RESID 145 (N): C 175.220 175.220 173.160 2.060 RESID 145 (N): CA 53.160 53.160 52.426 0.734 RESID 145 (N): CB 39.000 39.000 40.924 -1.924 RESID 145 (N): H 8.305 8.305 7.597 0.708 RESID 146 (A): N 124.400 124.400 121.756 2.644 RESID 146 (A): HA 4.340 4.340 4.514 -0.174 RESID 146 (A): C 177.870 177.870 176.925 0.945 RESID 146 (A): CA 53.020 53.020 51.572 1.448 RESID 146 (A): CB 19.090 19.090 19.287 -0.197 RESID 146 (A): H 8.341 8.341 8.549 -0.208 RESID 364 (A): N 124.540 124.540 126.655 -2.115 RESID 364 (A): HA 4.264 4.264 4.697 -0.433 RESID 364 (A): CA 52.655 52.655 51.949 0.706 RESID 364 (A): CB 19.130 19.130 21.238 -2.108 RESID 364 (A): H 8.267 8.267 8.552 -0.285 RESID 365 (H): HA 4.824 4.824 4.923 -0.099 RESID 365 (H): H 8.447 8.447 7.927 0.520 RESID 366 (S): N 117.450 117.450 113.700 3.750 RESID 366 (S): HA 4.460 4.460 4.627 -0.167 RESID 366 (S): CA 58.330 58.330 57.081 1.249 RESID 366 (S): CB 64.030 64.030 66.117 -2.087 RESID 366 (S): H 8.287 8.287 8.136 0.151 RESID 367 (S): N 117.450 117.450 114.751 2.699 RESID 367 (S): HA 4.460 4.460 4.564 -0.104 RESID 367 (S): CA 58.330 58.330 58.456 -0.126 RESID 367 (S): CB 64.030 64.030 63.688 0.342 RESID 367 (S): H 8.287 8.287 8.316 -0.029 RESID 372 (K): N 123.390 123.390 123.033 0.357 RESID 372 (K): HA 4.348 4.348 4.143 0.205 RESID 372 (K): CA 56.640 56.640 57.691 -1.051 RESID 372 (K): CB 33.150 33.150 32.671 0.479 RESID 372 (K): H 8.416 8.416 8.398 0.018 RESID 373 (K): N 123.390 123.390 118.398 4.992 RESID 373 (K): HA 4.348 4.348 4.188 0.160 RESID 373 (K): CA 56.286 56.286 56.091 0.195 RESID 373 (K): CB 33.150 33.150 32.407 0.743 RESID 373 (K): H 8.416 8.416 8.047 0.369 N HA C CA CB H RESID 86 (E): 1.611 -0.175 1.711 1.871 -1.887 0.437 RESID 87 (F): -4.178 0.005 -0.448 -0.086 0.314 -0.973 RESID 88 (Q): -2.086 0.019 0.839 -0.278 -0.137 0.392 RESID 89 (I): -2.135 -0.235 0.812 -0.240 -0.019 -0.026 RESID 90 (N): 0.340 -0.154 -0.156 0.905 0.325 0.212 RESID 91 (E): 4.046 -0.426 0.905 3.319 -1.390 0.367 RESID 92 (Q): 3.771 -0.309 -1.153 0.204 -0.580 -0.115 RESID 93 (V): 4.718 0.371 0.884 -0.465 1.034 -0.080 RESID 94 (L): -2.467 -0.068 0.007 0.253 1.664 0.098 RESID 95 (A): -4.019 0.370 -0.568 -0.206 0.451 -0.051 RESID 96 (S): -1.613 -0.005 0.434 -1.935 0.001 -0.498 RESID 97 (W): -2.534 0.089 -0.162 -1.534 -1.077 -0.089 RESID 98 (S): -0.879 -0.055 -1.674 -1.197 -0.653 -1.959 RESID 99 (D): 1.509 0.200 -0.440 -2.502 -1.165 0.265 RESID 100 (S): 0.884 -0.552 -0.724 1.502 -2.211 -0.255 RESID 101 (R): 0.039 0.109 -0.584 0.436 0.354 0.054 RESID 102 (F): -1.049 0.413 0.135 -1.940 2.332 0.726 RESID 103 (Y): -2.276 0.114 ----- -0.149 -0.491 0.285 RESID 104 (P): ----- -0.270 -0.376 1.112 -0.065 ----- RESID 105 (A): 2.573 0.765 -0.072 0.050 0.860 0.302 RESID 106 (K): -2.612 0.312 0.326 -0.558 1.153 -0.390 RESID 107 (V): -2.963 -0.146 0.109 0.451 0.688 -0.603 RESID 108 (T): 4.193 0.127 0.732 0.804 -1.506 0.636 RESID 109 (A): -0.932 -0.172 -0.078 1.669 0.585 0.104 RESID 110 (V): 4.435 -0.042 1.077 1.698 -2.475 0.299 RESID 111 (N): -0.910 -0.009 ----- 1.149 -0.964 -0.642 RESID 112 (K): ----- 0.257 -1.017 -0.036 -0.355 ----- RESID 113 (D): 0.826 0.082 -0.085 -2.116 -1.128 -0.220 RESID 114 (G): 1.369 ----- 1.307 0.943 ----- -0.075 RESID 115 (T): -2.770 -0.537 1.418 0.858 0.528 -0.408 RESID 116 (Y): -1.661 0.202 1.571 -0.520 -1.828 -0.259 RESID 117 (T): 2.031 -0.227 0.825 1.854 -1.636 0.079 RESID 118 (V): -0.685 0.198 -0.702 -1.762 -0.623 0.144 RESID 119 (K): -1.070 0.032 2.995 -0.000 -0.818 0.047 RESID 120 (F): 2.198 0.476 1.179 2.339 2.127 0.602 RESID 121 (Y): -2.656 0.165 -1.941 -0.806 -0.604 0.437 RESID 122 (D): 0.337 -0.197 -0.557 -2.250 -2.533 -0.816 RESID 123 (G): 1.878 ----- -0.542 0.534 ----- 0.411 RESID 124 (V): -1.002 -0.298 -0.822 1.007 -0.374 -0.988 RESID 125 (V): 4.576 0.292 1.399 0.300 -1.700 0.120 RESID 126 (Q): 1.500 -0.027 -0.116 0.512 2.357 -0.031 RESID 127 (T): 2.994 -0.049 0.222 1.056 -0.168 0.343 RESID 128 (V): 1.604 -0.032 0.770 -0.485 0.117 0.230 RESID 129 (K): 2.191 -0.506 -0.089 2.116 -0.061 0.263 RESID 130 (H): -1.322 0.049 -0.777 0.696 0.244 -0.024 RESID 131 (I): -3.613 0.602 0.842 0.159 1.291 -1.444 RESID 132 (H): 5.979 0.140 -1.245 -0.804 0.289 0.371 RESID 133 (V): 0.144 -0.054 0.011 0.286 -1.056 0.010 RESID 134 (K): 1.251 0.079 -0.553 0.685 0.876 0.359 RESID 135 (A): 0.284 0.527 0.715 -0.185 0.077 0.172 RESID 136 (F): 1.800 0.142 -0.359 -0.432 0.847 1.210 RESID 137 (S): 4.215 0.176 ----- -1.601 0.662 -0.228 RESID 138 (K): ----- 0.454 -1.561 -2.457 0.415 ----- RESID 139 (D): 1.643 0.149 ----- -0.979 -0.293 -0.233 RESID 140 (Q): 5.038 -0.235 ----- 1.344 -2.747 0.171 RESID 141 (N): 3.030 -0.036 ----- -0.985 -0.490 -0.714 RESID 142 (I): 1.334 -0.351 1.115 -0.331 0.020 -0.855 RESID 143 (V): 2.746 -0.229 -0.071 -0.376 -1.493 -0.626 RESID 144 (G): 2.873 ----- -0.489 -0.770 ----- -0.178 RESID 145 (N): 3.262 -0.011 2.060 0.734 -1.924 0.708 RESID 146 (A): 2.644 -0.174 0.945 1.448 -0.197 -0.208 RESID 364 (A): -2.115 -0.433 ----- 0.706 -2.108 -0.285 RESID 365 (H): ----- -0.099 ----- ----- ----- 0.520 RESID 366 (S): 3.750 -0.167 ----- 1.249 -2.087 0.151 RESID 367 (S): 2.699 -0.104 ----- -0.126 0.342 -0.029 RESID 372 (K): 0.357 0.205 ----- -1.051 0.479 0.018 RESID 373 (K): 4.992 0.160 ----- 0.195 0.743 0.369 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 63 Average Difference: -0.796 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 71 Average Difference: -0.028 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 56 Average Difference: -0.169 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 67 Average Difference: -0.082 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 64 Average Difference: 0.276 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 64 Average Difference: 0.037 +/- 0.526 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 3.782 0.654 RESID 85 (S): C 173.840 173.840 172.290 1.550 RESID 85 (S): CA 58.100 58.100 58.465 -0.365 RESID 85 (S): CB 64.010 64.010 63.063 0.947 RESID 86 (E): N 122.440 122.440 119.771 2.669 RESID 86 (E): HA 4.051 4.051 4.243 -0.192 RESID 86 (E): C 175.710 175.710 174.616 1.094 RESID 86 (E): CA 57.119 57.119 55.221 1.898 RESID 86 (E): CB 30.746 30.746 30.990 -0.244 RESID 86 (E): H 8.107 8.107 7.573 0.534 RESID 87 (F): N 118.700 118.700 123.960 -5.260 RESID 87 (F): HA 4.873 4.873 4.692 0.181 RESID 87 (F): C 174.600 174.600 175.170 -0.570 RESID 87 (F): CA 57.125 57.125 57.696 -0.571 RESID 87 (F): CB 40.769 40.769 40.142 0.627 RESID 87 (F): H 7.598 7.598 8.454 -0.856 RESID 88 (Q): N 118.630 118.630 120.083 -1.453 RESID 88 (Q): HA 4.678 4.678 4.641 0.037 RESID 88 (Q): C 175.670 175.670 174.833 0.837 RESID 88 (Q): CA 53.455 53.455 53.730 -0.275 RESID 88 (Q): CB 31.900 31.900 32.089 -0.189 RESID 88 (Q): H 8.906 8.906 8.380 0.526 RESID 89 (I): N 118.880 118.880 121.163 -2.283 RESID 89 (I): HA 3.396 3.396 3.709 -0.313 RESID 89 (I): C 177.130 177.130 176.523 0.607 RESID 89 (I): CA 63.692 63.692 63.889 -0.197 RESID 89 (I): CB 37.430 37.430 37.533 -0.103 RESID 89 (I): H 8.384 8.384 8.317 0.067 RESID 90 (N): N 119.090 119.090 119.833 -0.743 RESID 90 (N): HA 4.244 4.244 4.321 -0.077 RESID 90 (N): C 173.870 173.870 173.853 0.017 RESID 90 (N): CA 55.690 55.690 54.802 0.888 RESID 90 (N): CB 37.400 37.400 37.559 -0.159 RESID 90 (N): H 9.136 9.136 9.053 0.083 RESID 91 (E): N 122.200 122.200 118.230 3.970 RESID 91 (E): HA 4.204 4.204 4.670 -0.466 RESID 91 (E): C 176.040 176.040 174.784 1.256 RESID 91 (E): CA 57.700 57.700 54.153 3.547 RESID 91 (E): CB 31.380 31.380 33.086 -1.706 RESID 91 (E): H 8.157 8.157 7.790 0.367 RESID 92 (Q): N 124.360 124.360 121.307 3.053 RESID 92 (Q): HA 4.834 4.834 4.907 -0.073 RESID 92 (Q): C 174.920 174.920 175.978 -1.058 RESID 92 (Q): CA 55.726 55.726 57.723 -1.997 RESID 92 (Q): CB 28.992 28.992 29.800 -0.808 RESID 92 (Q): H 8.605 8.605 8.752 -0.147 RESID 93 (V): N 118.540 118.540 114.488 4.052 RESID 93 (V): HA 4.703 4.703 4.398 0.305 RESID 93 (V): C 174.780 174.780 173.911 0.869 RESID 93 (V): CA 59.533 59.533 60.338 -0.805 RESID 93 (V): CB 35.987 35.987 35.245 0.742 RESID 93 (V): H 8.997 8.997 9.085 -0.088 RESID 94 (L): N 118.610 118.610 121.264 -2.654 RESID 94 (L): HA 5.002 5.002 5.142 -0.140 RESID 94 (L): C 175.290 175.290 175.571 -0.281 RESID 94 (L): CA 53.858 53.858 53.749 0.109 RESID 94 (L): CB 44.658 44.658 43.059 1.599 RESID 94 (L): H 8.618 8.618 8.651 -0.033 RESID 95 (A): N 122.870 122.870 126.419 -3.549 RESID 95 (A): HA 5.865 5.865 5.553 0.312 RESID 95 (A): C 176.220 176.220 176.719 -0.499 RESID 95 (A): CA 49.950 49.950 50.367 -0.417 RESID 95 (A): CB 23.140 23.140 22.777 0.363 RESID 95 (A): H 9.335 9.335 9.424 -0.089 RESID 96 (S): N 117.200 117.200 119.705 -2.505 RESID 96 (S): HA 4.520 4.520 4.630 -0.110 RESID 96 (S): C 174.250 174.250 173.665 0.585 RESID 96 (S): CA 57.245 57.245 59.529 -2.284 RESID 96 (S): CB 63.974 63.974 63.701 0.273 RESID 96 (S): H 8.513 8.513 8.956 -0.443 RESID 97 (W): N 125.340 125.340 129.353 -4.013 RESID 97 (W): HA 5.237 5.237 4.869 0.368 RESID 97 (W): C 176.630 176.630 176.755 -0.125 RESID 97 (W): CA 54.890 54.890 56.517 -1.627 RESID 97 (W): CB 31.020 31.020 30.745 0.275 RESID 97 (W): H 8.621 8.621 8.992 -0.371 RESID 98 (S): N 118.120 118.120 118.855 -0.735 RESID 98 (S): HA 3.912 3.912 3.951 -0.039 RESID 98 (S): C 173.650 173.650 175.324 -1.674 RESID 98 (S): CA 59.400 59.400 60.565 -1.165 RESID 98 (S): CB 62.330 62.330 62.950 -0.620 RESID 98 (S): H 6.530 6.530 8.384 -1.854 RESID 99 (D): N 119.980 119.980 118.348 1.632 RESID 99 (D): HA 4.440 4.440 4.249 0.191 RESID 99 (D): C 176.200 176.200 176.624 -0.424 RESID 99 (D): CA 53.420 53.420 55.916 -2.496 RESID 99 (D): CB 40.190 40.190 41.360 -1.170 RESID 99 (D): H 7.834 7.834 7.561 0.273 RESID 100 (S): N 110.670 110.670 109.775 0.895 RESID 100 (S): HA 3.923 3.923 4.483 -0.560 RESID 100 (S): C 173.090 173.090 173.791 -0.701 RESID 100 (S): CA 60.410 60.410 58.922 1.488 RESID 100 (S): CB 62.350 62.350 64.555 -2.205 RESID 100 (S): H 8.127 8.127 8.379 -0.252 RESID 101 (R): N 120.850 120.850 120.605 0.245 RESID 101 (R): HA 4.471 4.471 4.379 0.092 RESID 101 (R): C 174.190 174.190 174.703 -0.513 RESID 101 (R): CA 55.010 55.010 54.681 0.329 RESID 101 (R): CB 31.000 31.000 30.689 0.310 RESID 101 (R): H 8.097 8.097 8.100 -0.003 RESID 102 (F): N 118.370 118.370 119.663 -1.293 RESID 102 (F): HA 4.833 4.833 4.498 0.335 RESID 102 (F): C 175.840 175.840 176.046 -0.206 RESID 102 (F): CA 57.740 57.740 59.349 -1.609 RESID 102 (F): CB 41.020 41.020 38.684 2.336 RESID 102 (F): H 8.400 8.400 7.758 0.642 RESID 103 (Y): N 119.450 119.450 120.684 -1.234 RESID 103 (Y): HA 5.140 5.140 5.413 -0.273 RESID 103 (Y): CA 55.710 55.710 55.417 0.293 RESID 103 (Y): CB 41.660 41.660 42.467 -0.807 RESID 103 (Y): H 9.263 9.263 8.855 0.408 RESID 104 (P): HA 5.028 5.028 5.310 -0.282 RESID 104 (P): C 175.500 175.500 175.851 -0.351 RESID 104 (P): CA 63.860 63.860 62.812 1.048 RESID 104 (P): CB 32.600 32.600 32.655 -0.055 RESID 105 (A): N 124.530 124.530 122.673 1.857 RESID 105 (A): HA 4.798 4.798 4.241 0.557 RESID 105 (A): C 174.470 174.470 174.744 -0.274 RESID 105 (A): CA 50.880 50.880 50.949 -0.069 RESID 105 (A): CB 23.400 23.400 22.342 1.058 RESID 105 (A): H 9.121 9.121 8.832 0.289 RESID 106 (K): N 117.940 117.940 118.527 -0.587 RESID 106 (K): HA 5.217 5.217 5.131 0.086 RESID 106 (K): C 176.420 176.420 175.954 0.466 RESID 106 (K): CA 54.000 54.000 54.118 -0.118 RESID 106 (K): CB 36.080 36.080 35.067 1.013 RESID 106 (K): H 8.064 8.064 8.540 -0.476 RESID 107 (V): N 123.950 123.950 123.261 0.689 RESID 107 (V): HA 3.956 3.956 4.142 -0.186 RESID 107 (V): C 177.040 177.040 176.925 0.115 RESID 107 (V): CA 64.060 64.060 63.918 0.142 RESID 107 (V): CB 31.930 31.930 31.779 0.151 RESID 107 (V): H 8.264 8.264 8.763 -0.499 RESID 108 (T): N 121.600 121.600 118.740 2.860 RESID 108 (T): HA 4.680 4.680 4.524 0.156 RESID 108 (T): C 175.270 175.270 174.073 1.197 RESID 108 (T): CA 62.180 62.180 61.846 0.334 RESID 108 (T): CB 68.940 68.940 70.254 -1.314 RESID 108 (T): H 9.633 9.633 8.953 0.680 RESID 109 (A): N 123.390 123.390 124.111 -0.721 RESID 109 (A): HA 4.439 4.439 4.645 -0.206 RESID 109 (A): C 174.910 174.910 174.862 0.048 RESID 109 (A): CA 53.410 53.410 51.566 1.843 RESID 109 (A): CB 22.215 22.215 21.776 0.439 RESID 109 (A): H 8.058 8.058 7.717 0.341 RESID 110 (V): N 123.310 123.310 118.441 4.869 RESID 110 (V): HA 4.100 4.100 4.129 -0.029 RESID 110 (V): C 175.510 175.510 174.381 1.129 RESID 110 (V): CA 62.680 62.680 60.931 1.750 RESID 110 (V): CB 32.730 32.730 35.192 -2.462 RESID 110 (V): H 8.541 8.541 8.217 0.324 RESID 111 (N): N 123.230 123.230 122.848 0.382 RESID 111 (N): HA 4.937 4.937 5.010 -0.073 RESID 111 (N): CA 53.095 53.095 52.065 1.030 RESID 111 (N): CB 39.550 39.550 40.693 -1.143 RESID 111 (N): H 7.957 7.957 8.476 -0.519 RESID 112 (K): HA 4.184 4.184 3.965 0.219 RESID 112 (K): C 176.120 176.120 177.131 -1.011 RESID 112 (K): CA 58.310 58.310 58.329 -0.019 RESID 112 (K): CB 31.910 31.910 32.265 -0.355 RESID 113 (D): N 117.410 117.410 116.441 0.969 RESID 113 (D): HA 4.532 4.532 4.467 0.065 RESID 113 (D): C 177.040 177.040 177.101 -0.061 RESID 113 (D): CA 52.887 52.887 54.864 -1.977 RESID 113 (D): CB 39.990 39.990 41.131 -1.141 RESID 113 (D): H 7.867 7.867 8.084 -0.217 RESID 114 (G): N 107.300 107.300 106.149 1.151 RESID 114 (G): C 174.640 174.640 173.449 1.191 RESID 114 (G): CA 45.790 45.790 44.852 0.938 RESID 114 (G): H 7.944 7.944 8.002 -0.058 RESID 115 (T): N 108.940 108.940 111.837 -2.897 RESID 115 (T): HA 4.824 4.824 5.394 -0.570 RESID 115 (T): C 173.650 173.650 172.339 1.311 RESID 115 (T): CA 60.640 60.640 59.771 0.869 RESID 115 (T): CB 72.740 72.740 72.127 0.613 RESID 115 (T): H 7.381 7.381 7.627 -0.246 RESID 116 (Y): N 116.170 116.170 118.239 -2.069 RESID 116 (Y): HA 5.175 5.175 4.945 0.230 RESID 116 (Y): C 175.890 175.890 174.179 1.711 RESID 116 (Y): CA 57.010 57.010 57.556 -0.546 RESID 116 (Y): CB 42.170 42.170 43.908 -1.738 RESID 116 (Y): H 9.058 9.058 9.324 -0.266 RESID 117 (T): N 120.780 120.780 118.605 2.175 RESID 117 (T): HA 5.116 5.116 5.443 -0.327 RESID 117 (T): C 173.990 173.990 173.252 0.738 RESID 117 (T): CA 63.060 63.060 61.060 2.000 RESID 117 (T): CB 69.255 69.255 71.143 -1.888 RESID 117 (T): H 9.035 9.035 8.962 0.073 RESID 118 (V): N 120.000 120.000 118.719 1.281 RESID 118 (V): HA 5.249 5.249 5.061 0.188 RESID 118 (V): C 172.390 172.390 172.972 -0.582 RESID 118 (V): CA 57.740 57.740 59.010 -1.270 RESID 118 (V): CB 34.930 34.930 35.569 -0.639 RESID 118 (V): H 9.183 9.183 8.941 0.242 RESID 119 (K): N 121.000 121.000 121.178 -0.178 RESID 119 (K): HA 5.062 5.062 5.093 -0.031 RESID 119 (K): C 178.050 178.050 175.236 2.814 RESID 119 (K): CA 54.210 54.210 54.254 -0.044 RESID 119 (K): CB 34.920 34.920 36.248 -1.328 RESID 119 (K): H 8.802 8.802 8.656 0.146 RESID 120 (F): N 127.480 127.480 124.199 3.281 RESID 120 (F): HA 4.746 4.746 4.370 0.376 RESID 120 (F): C 178.110 178.110 177.431 0.679 RESID 120 (F): CA 59.610 59.610 57.589 2.021 RESID 120 (F): CB 42.040 42.040 39.598 2.442 RESID 120 (F): H 9.634 9.634 9.032 0.602 RESID 121 (Y): N 119.600 119.600 122.341 -2.741 RESID 121 (Y): HA 4.404 4.404 4.223 0.181 RESID 121 (Y): C 174.890 174.890 177.345 -2.455 RESID 121 (Y): CA 59.912 59.912 61.676 -1.764 RESID 121 (Y): CB 37.440 37.440 38.085 -0.645 RESID 121 (Y): H 8.679 8.679 8.937 -0.258 RESID 122 (D): N 117.780 117.780 117.224 0.556 RESID 122 (D): HA 4.313 4.313 4.502 -0.189 RESID 122 (D): C 176.810 176.810 177.391 -0.581 RESID 122 (D): CA 52.670 52.670 55.011 -2.341 RESID 122 (D): CB 38.710 38.710 41.224 -2.514 RESID 122 (D): H 7.128 7.128 8.078 -0.950 RESID 123 (G): N 108.200 108.200 105.880 2.320 RESID 123 (G): C 173.670 173.670 174.104 -0.434 RESID 123 (G): CA 45.250 45.250 44.713 0.537 RESID 123 (G): H 8.242 8.242 7.999 0.243 RESID 124 (V): N 121.320 121.320 121.572 -0.252 RESID 124 (V): HA 3.843 3.843 4.054 -0.211 RESID 124 (V): C 174.610 174.610 175.251 -0.641 RESID 124 (V): CA 63.970 63.970 63.390 0.580 RESID 124 (V): CB 32.240 32.240 32.767 -0.527 RESID 124 (V): H 6.877 6.877 7.904 -1.027 RESID 125 (V): N 129.030 129.030 124.730 4.300 RESID 125 (V): HA 5.269 5.269 5.068 0.201 RESID 125 (V): C 176.640 176.640 175.226 1.414 RESID 125 (V): CA 61.080 61.080 60.813 0.267 RESID 125 (V): CB 33.420 33.420 34.682 -1.262 RESID 125 (V): H 8.529 8.529 8.417 0.112 RESID 126 (Q): N 125.880 125.880 125.102 0.778 RESID 126 (Q): HA 4.837 4.837 4.851 -0.014 RESID 126 (Q): C 173.960 173.960 174.168 -0.208 RESID 126 (Q): CA 54.640 54.640 54.243 0.397 RESID 126 (Q): CB 34.680 34.680 32.538 2.142 RESID 126 (Q): H 8.989 8.989 8.930 0.059 RESID 127 (T): N 121.970 121.970 119.494 2.476 RESID 127 (T): HA 5.347 5.347 5.427 -0.080 RESID 127 (T): C 174.500 174.500 173.978 0.522 RESID 127 (T): CA 62.730 62.730 61.663 1.067 RESID 127 (T): CB 69.540 69.540 69.864 -0.324 RESID 127 (T): H 8.912 8.912 8.525 0.387 RESID 128 (V): N 121.810 121.810 121.210 0.600 RESID 128 (V): HA 5.002 5.002 5.018 -0.016 RESID 128 (V): C 174.840 174.840 174.110 0.730 RESID 128 (V): CA 59.050 59.050 59.652 -0.602 RESID 128 (V): CB 35.840 35.840 34.912 0.928 RESID 128 (V): H 9.513 9.513 9.309 0.204 RESID 129 (K): N 121.050 121.050 119.276 1.774 RESID 129 (K): HA 4.436 4.436 4.915 -0.479 RESID 129 (K): C 178.110 178.110 178.418 -0.308 RESID 129 (K): CA 57.110 57.110 55.015 2.095 RESID 129 (K): CB 34.170 34.170 33.903 0.267 RESID 129 (K): H 9.021 9.021 8.772 0.249 RESID 130 (H): N 119.600 119.600 120.835 -1.235 RESID 130 (H): HA 4.476 4.476 4.362 0.114 RESID 130 (H): C 176.820 176.820 177.569 -0.749 RESID 130 (H): CA 60.350 60.350 59.450 0.900 RESID 130 (H): CB 30.460 30.460 30.200 0.260 RESID 130 (H): H 8.679 8.679 8.671 0.008 RESID 131 (I): N 109.320 109.320 113.005 -3.685 RESID 131 (I): HA 4.260 4.260 3.667 0.593 RESID 131 (I): C 176.350 176.350 175.546 0.804 RESID 131 (I): CA 62.710 62.710 62.581 0.129 RESID 131 (I): CB 38.060 38.060 36.786 1.274 RESID 131 (I): H 6.790 6.790 8.201 -1.411 RESID 132 (H): N 121.710 121.710 115.926 5.784 RESID 132 (H): HA 4.972 4.972 4.825 0.147 RESID 132 (H): C 172.680 172.680 174.023 -1.343 RESID 132 (H): CA 55.110 55.110 56.016 -0.905 RESID 132 (H): CB 31.830 31.830 31.594 0.236 RESID 132 (H): H 8.064 8.064 7.676 0.388 RESID 133 (V): N 118.360 118.360 117.979 0.381 RESID 133 (V): HA 5.004 5.004 5.101 -0.097 RESID 133 (V): C 173.990 173.990 173.894 0.096 RESID 133 (V): CA 61.300 61.300 60.836 0.464 RESID 133 (V): CB 34.050 34.050 35.179 -1.129 RESID 133 (V): H 7.614 7.614 7.507 0.107 RESID 134 (K): N 123.720 123.720 120.812 2.908 RESID 134 (K): HA 4.820 4.820 4.785 0.035 RESID 134 (K): C 173.820 173.820 174.446 -0.626 RESID 134 (K): CA 54.220 54.220 53.498 0.722 RESID 134 (K): CB 36.630 36.630 35.875 0.755 RESID 134 (K): H 9.207 9.207 8.807 0.400 RESID 135 (A): N 121.610 121.610 121.223 0.387 RESID 135 (A): HA 4.436 4.436 3.824 0.612 RESID 135 (A): C 177.670 177.670 176.811 0.859 RESID 135 (A): CA 52.200 52.200 52.564 -0.364 RESID 135 (A): CB 19.110 19.110 18.995 0.115 RESID 135 (A): H 8.560 8.560 8.139 0.421 RESID 136 (F): N 120.080 120.080 118.456 1.624 RESID 136 (F): HA 4.263 4.263 4.069 0.194 RESID 136 (F): C 175.380 175.380 175.700 -0.320 RESID 136 (F): CA 58.860 58.860 59.048 -0.188 RESID 136 (F): CB 40.150 40.150 39.139 1.011 RESID 136 (F): H 8.680 8.680 7.647 1.033 RESID 137 (S): N 117.820 117.820 114.055 3.765 RESID 137 (S): HA 4.367 4.367 4.285 0.083 RESID 137 (S): CA 57.350 57.350 58.646 -1.296 RESID 137 (S): CB 64.220 64.220 63.208 1.012 RESID 137 (S): H 7.298 7.298 7.419 -0.121 RESID 138 (K): HA 4.178 4.178 3.676 0.502 RESID 138 (K): C 176.260 176.260 177.715 -1.455 RESID 138 (K): CA 56.740 56.740 58.870 -2.130 RESID 138 (K): CB 32.800 32.800 32.426 0.374 RESID 139 (D): N 120.500 120.500 119.199 1.301 RESID 139 (D): HA 4.525 4.525 4.301 0.224 RESID 139 (D): CA 54.640 54.640 55.986 -1.346 RESID 139 (D): CB 40.980 40.980 41.153 -0.173 RESID 139 (D): H 8.245 8.245 8.491 -0.246 RESID 140 (Q): N 120.290 120.290 114.400 5.890 RESID 140 (Q): HA 4.247 4.247 4.451 -0.204 RESID 140 (Q): CA 56.060 56.060 54.809 1.251 RESID 140 (Q): CB 29.390 29.390 32.260 -2.870 RESID 140 (Q): H 8.212 8.212 7.994 0.218 RESID 141 (N): N 121.710 121.710 118.307 3.403 RESID 141 (N): HA 4.721 4.721 4.709 0.012 RESID 141 (N): CA 53.079 53.079 53.335 -0.256 RESID 141 (N): CB 38.910 38.910 39.373 -0.463 RESID 141 (N): H 8.064 8.064 8.784 -0.720 RESID 142 (I): N 120.890 120.890 118.515 2.375 RESID 142 (I): HA 4.172 4.172 4.501 -0.329 RESID 142 (I): C 176.330 176.330 177.085 -0.755 RESID 142 (I): CA 61.350 61.350 62.095 -0.745 RESID 142 (I): CB 38.575 38.575 39.848 -1.273 RESID 142 (I): H 8.010 8.010 8.768 -0.758 RESID 143 (V): N 123.520 123.520 120.114 3.406 RESID 143 (V): HA 4.108 4.108 3.856 0.252 RESID 143 (V): C 176.740 176.740 177.749 -1.009 RESID 143 (V): CA 62.710 62.710 65.715 -3.005 RESID 143 (V): CB 32.570 32.570 31.970 0.601 RESID 143 (V): H 8.157 8.157 7.759 0.398 RESID 144 (G): N 112.060 112.060 107.221 4.839 RESID 144 (G): C 173.940 173.940 173.809 0.131 RESID 144 (G): CA 45.480 45.480 46.209 -0.729 RESID 144 (G): H 8.408 8.408 8.659 -0.251 RESID 145 (N): N 118.830 118.830 116.026 2.804 RESID 145 (N): HA 4.716 4.716 4.693 0.023 RESID 145 (N): C 175.220 175.220 173.688 1.532 RESID 145 (N): CA 53.160 53.160 52.470 0.690 RESID 145 (N): CB 39.000 39.000 40.651 -1.651 RESID 145 (N): H 8.305 8.305 7.703 0.602 RESID 146 (A): N 124.400 124.400 125.534 -1.134 RESID 146 (A): HA 4.340 4.340 4.493 -0.153 RESID 146 (A): C 177.870 177.870 177.545 0.325 RESID 146 (A): CA 53.020 53.020 52.061 0.959 RESID 146 (A): CB 19.090 19.090 17.640 1.450 RESID 146 (A): H 8.341 8.341 8.692 -0.351 RESID 364 (A): N 124.540 124.540 125.147 -0.607 RESID 364 (A): HA 4.264 4.264 4.639 -0.375 RESID 364 (A): CA 52.655 52.655 51.955 0.700 RESID 364 (A): CB 19.130 19.130 21.117 -1.988 RESID 364 (A): H 8.267 8.267 8.443 -0.176 RESID 365 (H): HA 4.824 4.824 4.877 -0.053 RESID 365 (H): H 8.447 8.447 8.129 0.318 RESID 366 (S): N 117.450 117.450 112.851 4.599 RESID 366 (S): HA 4.460 4.460 4.347 0.113 RESID 366 (S): CA 58.330 58.330 56.174 2.156 RESID 366 (S): CB 64.030 64.030 64.012 0.018 RESID 366 (S): H 8.287 8.287 7.877 0.410 RESID 367 (S): N 117.450 117.450 116.508 0.942 RESID 367 (S): HA 4.460 4.460 4.710 -0.250 RESID 367 (S): CA 58.330 58.330 58.663 -0.333 RESID 367 (S): CB 64.030 64.030 64.422 -0.392 RESID 367 (S): H 8.287 8.287 8.568 -0.281 RESID 372 (K): N 123.390 123.390 121.959 1.431 RESID 372 (K): HA 4.348 4.348 4.357 -0.009 RESID 372 (K): CA 56.640 56.640 57.271 -0.631 RESID 372 (K): CB 33.150 33.150 32.581 0.569 RESID 372 (K): H 8.416 8.416 8.383 0.033 RESID 373 (K): N 123.390 123.390 119.188 4.202 RESID 373 (K): HA 4.348 4.348 4.405 -0.057 RESID 373 (K): CA 56.286 56.286 56.085 0.201 RESID 373 (K): CB 33.150 33.150 32.820 0.330 RESID 373 (K): H 8.416 8.416 8.030 0.386 N HA C CA CB H RESID 86 (E): 2.669 -0.192 1.094 1.898 -0.244 0.534 RESID 87 (F): -5.260 0.181 -0.570 -0.571 0.627 -0.856 RESID 88 (Q): -1.453 0.037 0.837 -0.275 -0.189 0.526 RESID 89 (I): -2.283 -0.313 0.607 -0.197 -0.103 0.067 RESID 90 (N): -0.743 -0.077 0.017 0.888 -0.159 0.083 RESID 91 (E): 3.970 -0.466 1.256 3.547 -1.706 0.367 RESID 92 (Q): 3.053 -0.073 -1.058 -1.997 -0.808 -0.147 RESID 93 (V): 4.052 0.305 0.869 -0.805 0.742 -0.088 RESID 94 (L): -2.654 -0.140 -0.281 0.109 1.599 -0.033 RESID 95 (A): -3.549 0.312 -0.499 -0.417 0.363 -0.089 RESID 96 (S): -2.505 -0.110 0.585 -2.284 0.273 -0.443 RESID 97 (W): -4.013 0.368 -0.125 -1.627 0.275 -0.371 RESID 98 (S): -0.735 -0.039 -1.674 -1.165 -0.620 -1.854 RESID 99 (D): 1.632 0.191 -0.424 -2.496 -1.170 0.273 RESID 100 (S): 0.895 -0.560 -0.701 1.488 -2.205 -0.252 RESID 101 (R): 0.245 0.092 -0.513 0.329 0.310 -0.003 RESID 102 (F): -1.293 0.335 -0.206 -1.609 2.336 0.642 RESID 103 (Y): -1.234 -0.273 ----- 0.293 -0.807 0.408 RESID 104 (P): ----- -0.282 -0.351 1.048 -0.055 ----- RESID 105 (A): 1.857 0.557 -0.274 -0.069 1.058 0.289 RESID 106 (K): -0.587 0.086 0.466 -0.118 1.013 -0.476 RESID 107 (V): 0.689 -0.186 0.115 0.142 0.151 -0.499 RESID 108 (T): 2.860 0.156 1.197 0.334 -1.314 0.680 RESID 109 (A): -0.721 -0.206 0.048 1.843 0.439 0.341 RESID 110 (V): 4.869 -0.029 1.129 1.750 -2.462 0.324 RESID 111 (N): 0.382 -0.073 ----- 1.030 -1.143 -0.519 RESID 112 (K): ----- 0.219 -1.011 -0.019 -0.355 ----- RESID 113 (D): 0.969 0.065 -0.061 -1.977 -1.141 -0.217 RESID 114 (G): 1.151 ----- 1.191 0.938 ----- -0.058 RESID 115 (T): -2.897 -0.570 1.311 0.869 0.613 -0.246 RESID 116 (Y): -2.069 0.230 1.711 -0.546 -1.738 -0.266 RESID 117 (T): 2.175 -0.327 0.738 2.000 -1.888 0.073 RESID 118 (V): 1.281 0.188 -0.582 -1.270 -0.639 0.242 RESID 119 (K): -0.178 -0.031 2.814 -0.044 -1.328 0.146 RESID 120 (F): 3.281 0.376 0.679 2.021 2.442 0.602 RESID 121 (Y): -2.741 0.181 -2.455 -1.764 -0.645 -0.258 RESID 122 (D): 0.556 -0.189 -0.581 -2.341 -2.514 -0.950 RESID 123 (G): 2.320 ----- -0.434 0.537 ----- 0.243 RESID 124 (V): -0.252 -0.211 -0.641 0.580 -0.527 -1.027 RESID 125 (V): 4.300 0.201 1.414 0.267 -1.262 0.112 RESID 126 (Q): 0.778 -0.014 -0.208 0.397 2.142 0.059 RESID 127 (T): 2.476 -0.080 0.522 1.067 -0.324 0.387 RESID 128 (V): 0.600 -0.016 0.730 -0.602 0.928 0.204 RESID 129 (K): 1.774 -0.479 -0.308 2.095 0.267 0.249 RESID 130 (H): -1.235 0.114 -0.749 0.900 0.260 0.008 RESID 131 (I): -3.685 0.593 0.804 0.129 1.274 -1.411 RESID 132 (H): 5.784 0.147 -1.343 -0.905 0.236 0.388 RESID 133 (V): 0.381 -0.097 0.096 0.464 -1.129 0.107 RESID 134 (K): 2.908 0.035 -0.626 0.722 0.755 0.400 RESID 135 (A): 0.387 0.612 0.859 -0.364 0.115 0.421 RESID 136 (F): 1.624 0.194 -0.320 -0.188 1.011 1.033 RESID 137 (S): 3.765 0.083 ----- -1.296 1.012 -0.121 RESID 138 (K): ----- 0.502 -1.455 -2.130 0.374 ----- RESID 139 (D): 1.301 0.224 ----- -1.346 -0.173 -0.246 RESID 140 (Q): 5.890 -0.204 ----- 1.251 -2.870 0.218 RESID 141 (N): 3.403 0.012 ----- -0.256 -0.463 -0.720 RESID 142 (I): 2.375 -0.329 -0.755 -0.745 -1.273 -0.758 RESID 143 (V): 3.406 0.252 -1.009 -3.005 0.601 0.398 RESID 144 (G): 4.839 ----- 0.131 -0.729 ----- -0.251 RESID 145 (N): 2.804 0.023 1.532 0.690 -1.651 0.602 RESID 146 (A): -1.134 -0.153 0.325 0.959 1.450 -0.351 RESID 364 (A): -0.607 -0.375 ----- 0.700 -1.988 -0.176 RESID 365 (H): ----- -0.053 ----- ----- ----- 0.318 RESID 366 (S): 4.599 0.113 ----- 2.156 0.018 0.410 RESID 367 (S): 0.942 -0.250 ----- -0.333 -0.392 -0.281 RESID 372 (K): 1.431 -0.009 ----- -0.631 0.569 0.033 RESID 373 (K): 4.202 -0.057 ----- 0.201 0.330 0.386 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 63 Average Difference: -0.906 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 71 Average Difference: -0.037 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 56 Average Difference: -0.097 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 67 Average Difference: 0.013 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 64 Average Difference: 0.168 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: 0.022 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.097 0.339 RESID 85 (S): C 173.840 173.840 173.095 0.745 RESID 85 (S): CA 58.100 58.100 58.423 -0.323 RESID 85 (S): CB 64.010 64.010 62.865 1.145 RESID 86 (E): N 122.440 122.440 121.760 0.680 RESID 86 (E): HA 4.051 4.051 4.214 -0.163 RESID 86 (E): C 175.710 175.710 174.741 0.969 RESID 86 (E): CA 57.119 57.119 55.164 1.955 RESID 86 (E): CB 30.746 30.746 32.479 -1.733 RESID 86 (E): H 8.107 8.107 7.405 0.702 RESID 87 (F): N 118.700 118.700 121.402 -2.702 RESID 87 (F): HA 4.873 4.873 4.814 0.059 RESID 87 (F): C 174.600 174.600 175.066 -0.466 RESID 87 (F): CA 57.125 57.125 57.539 -0.414 RESID 87 (F): CB 40.769 40.769 40.548 0.221 RESID 87 (F): H 7.598 7.598 8.521 -0.923 RESID 88 (Q): N 118.630 118.630 119.849 -1.219 RESID 88 (Q): HA 4.678 4.678 4.649 0.029 RESID 88 (Q): C 175.670 175.670 174.708 0.962 RESID 88 (Q): CA 53.455 53.455 53.568 -0.113 RESID 88 (Q): CB 31.900 31.900 31.402 0.498 RESID 88 (Q): H 8.906 8.906 8.469 0.437 RESID 89 (I): N 118.880 118.880 121.011 -2.131 RESID 89 (I): HA 3.396 3.396 3.612 -0.216 RESID 89 (I): C 177.130 177.130 176.284 0.846 RESID 89 (I): CA 63.692 63.692 63.877 -0.185 RESID 89 (I): CB 37.430 37.430 37.444 -0.014 RESID 89 (I): H 8.384 8.384 8.364 0.020 RESID 90 (N): N 119.090 119.090 119.120 -0.030 RESID 90 (N): HA 4.244 4.244 4.376 -0.132 RESID 90 (N): C 173.870 173.870 173.928 -0.058 RESID 90 (N): CA 55.690 55.690 54.732 0.958 RESID 90 (N): CB 37.400 37.400 37.149 0.251 RESID 90 (N): H 9.136 9.136 8.952 0.184 RESID 91 (E): N 122.200 122.200 118.489 3.711 RESID 91 (E): HA 4.204 4.204 4.674 -0.470 RESID 91 (E): C 176.040 176.040 174.988 1.052 RESID 91 (E): CA 57.700 57.700 53.799 3.901 RESID 91 (E): CB 31.380 31.380 32.946 -1.566 RESID 91 (E): H 8.157 8.157 7.728 0.429 RESID 92 (Q): N 124.360 124.360 120.940 3.420 RESID 92 (Q): HA 4.834 4.834 4.897 -0.063 RESID 92 (Q): C 174.920 174.920 175.881 -0.961 RESID 92 (Q): CA 55.726 55.726 57.493 -1.767 RESID 92 (Q): CB 28.992 28.992 29.704 -0.712 RESID 92 (Q): H 8.605 8.605 8.781 -0.176 RESID 93 (V): N 118.540 118.540 114.994 3.546 RESID 93 (V): HA 4.703 4.703 4.401 0.302 RESID 93 (V): C 174.780 174.780 173.881 0.899 RESID 93 (V): CA 59.533 59.533 60.168 -0.635 RESID 93 (V): CB 35.987 35.987 35.240 0.747 RESID 93 (V): H 8.997 8.997 8.936 0.061 RESID 94 (L): N 118.610 118.610 121.620 -3.010 RESID 94 (L): HA 5.002 5.002 5.220 -0.218 RESID 94 (L): C 175.290 175.290 175.470 -0.180 RESID 94 (L): CA 53.858 53.858 53.619 0.239 RESID 94 (L): CB 44.658 44.658 43.112 1.546 RESID 94 (L): H 8.618 8.618 8.379 0.239 RESID 95 (A): N 122.870 122.870 126.433 -3.563 RESID 95 (A): HA 5.865 5.865 5.519 0.346 RESID 95 (A): C 176.220 176.220 176.773 -0.553 RESID 95 (A): CA 49.950 49.950 50.445 -0.495 RESID 95 (A): CB 23.140 23.140 22.930 0.210 RESID 95 (A): H 9.335 9.335 9.438 -0.103 RESID 96 (S): N 117.200 117.200 120.397 -3.197 RESID 96 (S): HA 4.520 4.520 4.620 -0.100 RESID 96 (S): C 174.250 174.250 174.217 0.033 RESID 96 (S): CA 57.245 57.245 59.472 -2.227 RESID 96 (S): CB 63.974 63.974 63.542 0.431 RESID 96 (S): H 8.513 8.513 8.975 -0.462 RESID 97 (W): N 125.340 125.340 129.522 -4.182 RESID 97 (W): HA 5.237 5.237 4.511 0.726 RESID 97 (W): C 176.630 176.630 177.068 -0.438 RESID 97 (W): CA 54.890 54.890 56.885 -1.995 RESID 97 (W): CB 31.020 31.020 30.409 0.611 RESID 97 (W): H 8.621 8.621 9.122 -0.501 RESID 98 (S): N 118.120 118.120 118.892 -0.772 RESID 98 (S): HA 3.912 3.912 3.922 -0.010 RESID 98 (S): C 173.650 173.650 175.071 -1.421 RESID 98 (S): CA 59.400 59.400 60.627 -1.226 RESID 98 (S): CB 62.330 62.330 62.803 -0.473 RESID 98 (S): H 6.530 6.530 8.156 -1.626 RESID 99 (D): N 119.980 119.980 118.387 1.593 RESID 99 (D): HA 4.440 4.440 4.213 0.227 RESID 99 (D): C 176.200 176.200 176.648 -0.448 RESID 99 (D): CA 53.420 53.420 55.935 -2.515 RESID 99 (D): CB 40.190 40.190 41.340 -1.150 RESID 99 (D): H 7.834 7.834 7.484 0.350 RESID 100 (S): N 110.670 110.670 109.690 0.980 RESID 100 (S): HA 3.923 3.923 4.464 -0.541 RESID 100 (S): C 173.090 173.090 173.829 -0.739 RESID 100 (S): CA 60.410 60.410 58.925 1.484 RESID 100 (S): CB 62.350 62.350 64.482 -2.132 RESID 100 (S): H 8.127 8.127 8.325 -0.198 RESID 101 (R): N 120.850 120.850 120.712 0.138 RESID 101 (R): HA 4.471 4.471 4.446 0.025 RESID 101 (R): C 174.190 174.190 174.618 -0.428 RESID 101 (R): CA 55.010 55.010 54.597 0.413 RESID 101 (R): CB 31.000 31.000 30.779 0.221 RESID 101 (R): H 8.097 8.097 8.117 -0.020 RESID 102 (F): N 118.370 118.370 119.084 -0.714 RESID 102 (F): HA 4.833 4.833 4.675 0.158 RESID 102 (F): C 175.840 175.840 176.313 -0.473 RESID 102 (F): CA 57.740 57.740 58.452 -0.712 RESID 102 (F): CB 41.020 41.020 38.927 2.093 RESID 102 (F): H 8.400 8.400 7.903 0.497 RESID 103 (Y): N 119.450 119.450 121.474 -2.024 RESID 103 (Y): HA 5.140 5.140 5.194 -0.054 RESID 103 (Y): CA 55.710 55.710 55.818 -0.108 RESID 103 (Y): CB 41.660 41.660 42.553 -0.893 RESID 103 (Y): H 9.263 9.263 9.195 0.068 RESID 104 (P): HA 5.028 5.028 5.197 -0.169 RESID 104 (P): C 175.500 175.500 175.898 -0.398 RESID 104 (P): CA 63.860 63.860 62.859 1.001 RESID 104 (P): CB 32.600 32.600 32.403 0.197 RESID 105 (A): N 124.530 124.530 122.387 2.143 RESID 105 (A): HA 4.798 4.798 4.086 0.712 RESID 105 (A): C 174.470 174.470 174.519 -0.049 RESID 105 (A): CA 50.880 50.880 50.772 0.108 RESID 105 (A): CB 23.400 23.400 22.506 0.894 RESID 105 (A): H 9.121 9.121 8.725 0.396 RESID 106 (K): N 117.940 117.940 120.868 -2.928 RESID 106 (K): HA 5.217 5.217 4.938 0.279 RESID 106 (K): C 176.420 176.420 176.234 0.186 RESID 106 (K): CA 54.000 54.000 54.162 -0.162 RESID 106 (K): CB 36.080 36.080 35.015 1.065 RESID 106 (K): H 8.064 8.064 8.407 -0.343 RESID 107 (V): N 123.950 123.950 127.924 -3.974 RESID 107 (V): HA 3.956 3.956 4.008 -0.052 RESID 107 (V): C 177.040 177.040 176.589 0.451 RESID 107 (V): CA 64.060 64.060 63.945 0.115 RESID 107 (V): CB 31.930 31.930 31.916 0.014 RESID 107 (V): H 8.264 8.264 8.862 -0.598 RESID 108 (T): N 121.600 121.600 117.980 3.620 RESID 108 (T): HA 4.680 4.680 4.499 0.181 RESID 108 (T): C 175.270 175.270 174.563 0.707 RESID 108 (T): CA 62.180 62.180 61.316 0.864 RESID 108 (T): CB 68.940 68.940 70.228 -1.288 RESID 108 (T): H 9.633 9.633 8.948 0.685 RESID 109 (A): N 123.390 123.390 124.249 -0.859 RESID 109 (A): HA 4.439 4.439 4.593 -0.154 RESID 109 (A): C 174.910 174.910 174.942 -0.032 RESID 109 (A): CA 53.410 53.410 51.725 1.685 RESID 109 (A): CB 22.215 22.215 21.597 0.618 RESID 109 (A): H 8.058 8.058 7.819 0.239 RESID 110 (V): N 123.310 123.310 118.748 4.562 RESID 110 (V): HA 4.100 4.100 4.094 0.006 RESID 110 (V): C 175.510 175.510 174.418 1.092 RESID 110 (V): CA 62.680 62.680 60.929 1.751 RESID 110 (V): CB 32.730 32.730 35.172 -2.442 RESID 110 (V): H 8.541 8.541 8.221 0.320 RESID 111 (N): N 123.230 123.230 123.754 -0.524 RESID 111 (N): HA 4.937 4.937 4.950 -0.013 RESID 111 (N): CA 53.095 53.095 51.960 1.135 RESID 111 (N): CB 39.550 39.550 40.781 -1.231 RESID 111 (N): H 7.957 7.957 8.519 -0.562 RESID 112 (K): HA 4.184 4.184 3.950 0.234 RESID 112 (K): C 176.120 176.120 177.177 -1.057 RESID 112 (K): CA 58.310 58.310 58.393 -0.083 RESID 112 (K): CB 31.910 31.910 32.272 -0.362 RESID 113 (D): N 117.410 117.410 116.457 0.953 RESID 113 (D): HA 4.532 4.532 4.462 0.070 RESID 113 (D): C 177.040 177.040 177.113 -0.073 RESID 113 (D): CA 52.887 52.887 54.910 -2.023 RESID 113 (D): CB 39.990 39.990 41.130 -1.140 RESID 113 (D): H 7.867 7.867 8.090 -0.223 RESID 114 (G): N 107.300 107.300 106.317 0.983 RESID 114 (G): C 174.640 174.640 173.350 1.290 RESID 114 (G): CA 45.790 45.790 44.780 1.010 RESID 114 (G): H 7.944 7.944 8.040 -0.096 RESID 115 (T): N 108.940 108.940 110.854 -1.914 RESID 115 (T): HA 4.824 4.824 5.369 -0.545 RESID 115 (T): C 173.650 173.650 172.373 1.277 RESID 115 (T): CA 60.640 60.640 59.581 1.059 RESID 115 (T): CB 72.740 72.740 72.311 0.429 RESID 115 (T): H 7.381 7.381 7.654 -0.273 RESID 116 (Y): N 116.170 116.170 118.341 -2.171 RESID 116 (Y): HA 5.175 5.175 4.971 0.204 RESID 116 (Y): C 175.890 175.890 174.236 1.654 RESID 116 (Y): CA 57.010 57.010 57.592 -0.582 RESID 116 (Y): CB 42.170 42.170 43.893 -1.723 RESID 116 (Y): H 9.058 9.058 9.373 -0.315 RESID 117 (T): N 120.780 120.780 118.209 2.571 RESID 117 (T): HA 5.116 5.116 5.404 -0.288 RESID 117 (T): C 173.990 173.990 173.382 0.608 RESID 117 (T): CA 63.060 63.060 61.252 1.808 RESID 117 (T): CB 69.255 69.255 70.844 -1.589 RESID 117 (T): H 9.035 9.035 8.895 0.140 RESID 118 (V): N 120.000 120.000 118.638 1.362 RESID 118 (V): HA 5.249 5.249 5.073 0.176 RESID 118 (V): C 172.390 172.390 173.047 -0.657 RESID 118 (V): CA 57.740 57.740 59.079 -1.339 RESID 118 (V): CB 34.930 34.930 35.746 -0.816 RESID 118 (V): H 9.183 9.183 9.022 0.161 RESID 119 (K): N 121.000 121.000 121.262 -0.262 RESID 119 (K): HA 5.062 5.062 5.106 -0.044 RESID 119 (K): C 178.050 178.050 174.954 3.096 RESID 119 (K): CA 54.210 54.210 54.167 0.043 RESID 119 (K): CB 34.920 34.920 36.260 -1.340 RESID 119 (K): H 8.802 8.802 8.712 0.090 RESID 120 (F): N 127.480 127.480 124.702 2.778 RESID 120 (F): HA 4.746 4.746 4.393 0.353 RESID 120 (F): C 178.110 178.110 176.878 1.232 RESID 120 (F): CA 59.610 59.610 56.957 2.653 RESID 120 (F): CB 42.040 42.040 40.145 1.895 RESID 120 (F): H 9.634 9.634 9.076 0.558 RESID 121 (Y): N 119.600 119.600 122.249 -2.649 RESID 121 (Y): HA 4.404 4.404 4.175 0.229 RESID 121 (Y): C 174.890 174.890 176.776 -1.886 RESID 121 (Y): CA 59.912 59.912 60.920 -1.008 RESID 121 (Y): CB 37.440 37.440 37.974 -0.534 RESID 121 (Y): H 8.679 8.679 8.305 0.374 RESID 122 (D): N 117.780 117.780 116.761 1.019 RESID 122 (D): HA 4.313 4.313 4.442 -0.129 RESID 122 (D): C 176.810 176.810 177.498 -0.688 RESID 122 (D): CA 52.670 52.670 55.316 -2.646 RESID 122 (D): CB 38.710 38.710 41.215 -2.505 RESID 122 (D): H 7.128 7.128 8.014 -0.886 RESID 123 (G): N 108.200 108.200 106.309 1.891 RESID 123 (G): C 173.670 173.670 174.282 -0.612 RESID 123 (G): CA 45.250 45.250 44.706 0.544 RESID 123 (G): H 8.242 8.242 8.115 0.127 RESID 124 (V): N 121.320 121.320 121.691 -0.371 RESID 124 (V): HA 3.843 3.843 4.158 -0.315 RESID 124 (V): C 174.610 174.610 175.446 -0.836 RESID 124 (V): CA 63.970 63.970 62.987 0.983 RESID 124 (V): CB 32.240 32.240 32.542 -0.302 RESID 124 (V): H 6.877 6.877 7.955 -1.078 RESID 125 (V): N 129.030 129.030 124.581 4.449 RESID 125 (V): HA 5.269 5.269 5.147 0.122 RESID 125 (V): C 176.640 176.640 175.476 1.164 RESID 125 (V): CA 61.080 61.080 60.669 0.411 RESID 125 (V): CB 33.420 33.420 34.908 -1.488 RESID 125 (V): H 8.529 8.529 8.424 0.105 RESID 126 (Q): N 125.880 125.880 125.367 0.513 RESID 126 (Q): HA 4.837 4.837 4.890 -0.053 RESID 126 (Q): C 173.960 173.960 174.278 -0.318 RESID 126 (Q): CA 54.640 54.640 54.477 0.163 RESID 126 (Q): CB 34.680 34.680 32.560 2.120 RESID 126 (Q): H 8.989 8.989 9.068 -0.079 RESID 127 (T): N 121.970 121.970 118.943 3.027 RESID 127 (T): HA 5.347 5.347 5.455 -0.108 RESID 127 (T): C 174.500 174.500 174.227 0.273 RESID 127 (T): CA 62.730 62.730 61.709 1.021 RESID 127 (T): CB 69.540 69.540 69.854 -0.314 RESID 127 (T): H 8.912 8.912 8.499 0.413 RESID 128 (V): N 121.810 121.810 121.655 0.155 RESID 128 (V): HA 5.002 5.002 5.018 -0.016 RESID 128 (V): C 174.840 174.840 174.067 0.773 RESID 128 (V): CA 59.050 59.050 59.768 -0.718 RESID 128 (V): CB 35.840 35.840 35.311 0.529 RESID 128 (V): H 9.513 9.513 9.234 0.279 RESID 129 (K): N 121.050 121.050 118.779 2.271 RESID 129 (K): HA 4.436 4.436 5.002 -0.566 RESID 129 (K): C 178.110 178.110 178.208 -0.098 RESID 129 (K): CA 57.110 57.110 54.905 2.205 RESID 129 (K): CB 34.170 34.170 34.149 0.021 RESID 129 (K): H 9.021 9.021 8.648 0.373 RESID 130 (H): N 119.600 119.600 120.761 -1.161 RESID 130 (H): HA 4.476 4.476 4.367 0.109 RESID 130 (H): C 176.820 176.820 177.653 -0.833 RESID 130 (H): CA 60.350 60.350 59.423 0.927 RESID 130 (H): CB 30.460 30.460 30.224 0.236 RESID 130 (H): H 8.679 8.679 8.583 0.096 RESID 131 (I): N 109.320 109.320 113.325 -4.005 RESID 131 (I): HA 4.260 4.260 3.682 0.578 RESID 131 (I): C 176.350 176.350 175.893 0.457 RESID 131 (I): CA 62.710 62.710 62.721 -0.011 RESID 131 (I): CB 38.060 38.060 36.828 1.232 RESID 131 (I): H 6.790 6.790 8.127 -1.337 RESID 132 (H): N 121.710 121.710 115.260 6.450 RESID 132 (H): HA 4.972 4.972 4.958 0.014 RESID 132 (H): C 172.680 172.680 174.078 -1.398 RESID 132 (H): CA 55.110 55.110 55.681 -0.571 RESID 132 (H): CB 31.830 31.830 32.088 -0.258 RESID 132 (H): H 8.064 8.064 7.750 0.314 RESID 133 (V): N 118.360 118.360 117.481 0.879 RESID 133 (V): HA 5.004 5.004 5.093 -0.089 RESID 133 (V): C 173.990 173.990 173.984 0.006 RESID 133 (V): CA 61.300 61.300 60.624 0.675 RESID 133 (V): CB 34.050 34.050 35.022 -0.972 RESID 133 (V): H 7.614 7.614 7.478 0.136 RESID 134 (K): N 123.720 123.720 121.143 2.577 RESID 134 (K): HA 4.820 4.820 4.675 0.145 RESID 134 (K): C 173.820 173.820 174.477 -0.657 RESID 134 (K): CA 54.220 54.220 53.822 0.398 RESID 134 (K): CB 36.630 36.630 35.206 1.424 RESID 134 (K): H 9.207 9.207 8.797 0.410 RESID 135 (A): N 121.610 121.610 121.182 0.428 RESID 135 (A): HA 4.436 4.436 3.913 0.523 RESID 135 (A): C 177.670 177.670 177.328 0.342 RESID 135 (A): CA 52.200 52.200 52.649 -0.449 RESID 135 (A): CB 19.110 19.110 19.065 0.045 RESID 135 (A): H 8.560 8.560 8.416 0.144 RESID 136 (F): N 120.080 120.080 119.569 0.511 RESID 136 (F): HA 4.263 4.263 3.958 0.305 RESID 136 (F): C 175.380 175.380 175.764 -0.384 RESID 136 (F): CA 58.860 58.860 59.404 -0.544 RESID 136 (F): CB 40.150 40.150 39.085 1.065 RESID 136 (F): H 8.680 8.680 7.336 1.344 RESID 137 (S): N 117.820 117.820 114.050 3.770 RESID 137 (S): HA 4.367 4.367 4.210 0.157 RESID 137 (S): CA 57.350 57.350 58.792 -1.442 RESID 137 (S): CB 64.220 64.220 63.583 0.637 RESID 137 (S): H 7.298 7.298 7.719 -0.421 RESID 138 (K): HA 4.178 4.178 3.803 0.375 RESID 138 (K): C 176.260 176.260 177.371 -1.111 RESID 138 (K): CA 56.740 56.740 58.404 -1.664 RESID 138 (K): CB 32.800 32.800 32.398 0.402 RESID 139 (D): N 120.500 120.500 119.319 1.181 RESID 139 (D): HA 4.525 4.525 4.365 0.160 RESID 139 (D): CA 54.640 54.640 55.878 -1.238 RESID 139 (D): CB 40.980 40.980 41.245 -0.265 RESID 139 (D): H 8.245 8.245 8.506 -0.261 RESID 140 (Q): N 120.290 120.290 114.616 5.674 RESID 140 (Q): HA 4.247 4.247 4.528 -0.281 RESID 140 (Q): CA 56.060 56.060 54.659 1.401 RESID 140 (Q): CB 29.390 29.390 32.494 -3.104 RESID 140 (Q): H 8.212 8.212 8.207 0.005 RESID 141 (N): N 121.710 121.710 118.893 2.817 RESID 141 (N): HA 4.721 4.721 4.796 -0.075 RESID 141 (N): CA 53.079 53.079 53.870 -0.791 RESID 141 (N): CB 38.910 38.910 39.528 -0.618 RESID 141 (N): H 8.064 8.064 8.693 -0.629 RESID 142 (I): N 120.890 120.890 120.124 0.766 RESID 142 (I): HA 4.172 4.172 4.574 -0.402 RESID 142 (I): C 176.330 176.330 174.904 1.426 RESID 142 (I): CA 61.350 61.350 60.969 0.381 RESID 142 (I): CB 38.575 38.575 38.245 0.330 RESID 142 (I): H 8.010 8.010 8.997 -0.987 RESID 143 (V): N 123.520 123.520 120.932 2.588 RESID 143 (V): HA 4.108 4.108 4.361 -0.253 RESID 143 (V): C 176.740 176.740 176.812 -0.072 RESID 143 (V): CA 62.710 62.710 63.778 -1.068 RESID 143 (V): CB 32.570 32.570 34.599 -2.029 RESID 143 (V): H 8.157 8.157 8.841 -0.684 RESID 144 (G): N 112.060 112.060 109.419 2.641 RESID 144 (G): C 173.940 173.940 174.436 -0.496 RESID 144 (G): CA 45.480 45.480 46.496 -1.016 RESID 144 (G): H 8.408 8.408 8.743 -0.335 RESID 145 (N): N 118.830 118.830 115.986 2.844 RESID 145 (N): HA 4.716 4.716 4.748 -0.032 RESID 145 (N): C 175.220 175.220 172.934 2.286 RESID 145 (N): CA 53.160 53.160 52.498 0.661 RESID 145 (N): CB 39.000 39.000 41.258 -2.258 RESID 145 (N): H 8.305 8.305 7.775 0.530 RESID 146 (A): N 124.400 124.400 123.600 0.800 RESID 146 (A): HA 4.340 4.340 4.553 -0.213 RESID 146 (A): C 177.870 177.870 176.609 1.261 RESID 146 (A): CA 53.020 53.020 51.329 1.691 RESID 146 (A): CB 19.090 19.090 19.078 0.012 RESID 146 (A): H 8.341 8.341 8.630 -0.289 RESID 364 (A): N 124.540 124.540 126.150 -1.610 RESID 364 (A): HA 4.264 4.264 4.666 -0.402 RESID 364 (A): CA 52.655 52.655 52.187 0.468 RESID 364 (A): CB 19.130 19.130 21.146 -2.016 RESID 364 (A): H 8.267 8.267 8.686 -0.419 RESID 365 (H): HA 4.824 4.824 4.350 0.474 RESID 365 (H): H 8.447 8.447 8.302 0.145 RESID 366 (S): N 117.450 117.450 114.279 3.171 RESID 366 (S): HA 4.460 4.460 4.558 -0.098 RESID 366 (S): CA 58.330 58.330 57.217 1.113 RESID 366 (S): CB 64.030 64.030 65.403 -1.373 RESID 366 (S): H 8.287 8.287 7.895 0.392 RESID 367 (S): N 117.450 117.450 117.246 0.204 RESID 367 (S): HA 4.460 4.460 4.415 0.045 RESID 367 (S): CA 58.330 58.330 59.489 -1.159 RESID 367 (S): CB 64.030 64.030 63.328 0.702 RESID 367 (S): H 8.287 8.287 8.427 -0.140 RESID 372 (K): N 123.390 123.390 123.334 0.056 RESID 372 (K): HA 4.348 4.348 4.325 0.023 RESID 372 (K): CA 56.640 56.640 56.338 0.302 RESID 372 (K): CB 33.150 33.150 32.947 0.204 RESID 372 (K): H 8.416 8.416 8.007 0.409 RESID 373 (K): N 123.390 123.390 120.128 3.262 RESID 373 (K): HA 4.348 4.348 3.792 0.556 RESID 373 (K): CA 56.286 56.286 55.894 0.392 RESID 373 (K): CB 33.150 33.150 32.711 0.439 RESID 373 (K): H 8.416 8.416 7.531 0.885 N HA C CA CB H RESID 86 (E): 0.680 -0.163 0.969 1.955 -1.733 0.702 RESID 87 (F): -2.702 0.059 -0.466 -0.414 0.221 -0.923 RESID 88 (Q): -1.219 0.029 0.962 -0.113 0.498 0.437 RESID 89 (I): -2.131 -0.216 0.846 -0.185 -0.014 0.020 RESID 90 (N): -0.030 -0.132 -0.058 0.958 0.251 0.184 RESID 91 (E): 3.711 -0.470 1.052 3.901 -1.566 0.429 RESID 92 (Q): 3.420 -0.063 -0.961 -1.767 -0.712 -0.176 RESID 93 (V): 3.546 0.302 0.899 -0.635 0.747 0.061 RESID 94 (L): -3.010 -0.218 -0.180 0.239 1.546 0.239 RESID 95 (A): -3.563 0.346 -0.553 -0.495 0.210 -0.103 RESID 96 (S): -3.197 -0.100 0.033 -2.227 0.431 -0.462 RESID 97 (W): -4.182 0.726 -0.438 -1.995 0.611 -0.501 RESID 98 (S): -0.772 -0.010 -1.421 -1.226 -0.473 -1.626 RESID 99 (D): 1.593 0.227 -0.448 -2.515 -1.150 0.350 RESID 100 (S): 0.980 -0.541 -0.739 1.484 -2.132 -0.198 RESID 101 (R): 0.138 0.025 -0.428 0.413 0.221 -0.020 RESID 102 (F): -0.714 0.158 -0.473 -0.712 2.093 0.497 RESID 103 (Y): -2.024 -0.054 ----- -0.108 -0.893 0.068 RESID 104 (P): ----- -0.169 -0.398 1.001 0.197 ----- RESID 105 (A): 2.143 0.712 -0.049 0.108 0.894 0.396 RESID 106 (K): -2.928 0.279 0.186 -0.162 1.065 -0.343 RESID 107 (V): -3.974 -0.052 0.451 0.115 0.014 -0.598 RESID 108 (T): 3.620 0.181 0.707 0.864 -1.288 0.685 RESID 109 (A): -0.859 -0.154 -0.032 1.685 0.618 0.239 RESID 110 (V): 4.562 0.006 1.092 1.751 -2.442 0.320 RESID 111 (N): -0.524 -0.013 ----- 1.135 -1.231 -0.562 RESID 112 (K): ----- 0.234 -1.057 -0.083 -0.362 ----- RESID 113 (D): 0.953 0.070 -0.073 -2.023 -1.140 -0.223 RESID 114 (G): 0.983 ----- 1.290 1.010 ----- -0.096 RESID 115 (T): -1.914 -0.545 1.277 1.059 0.429 -0.273 RESID 116 (Y): -2.171 0.204 1.654 -0.582 -1.723 -0.315 RESID 117 (T): 2.571 -0.288 0.608 1.808 -1.589 0.140 RESID 118 (V): 1.362 0.176 -0.657 -1.339 -0.816 0.161 RESID 119 (K): -0.262 -0.044 3.096 0.043 -1.340 0.090 RESID 120 (F): 2.778 0.353 1.232 2.653 1.895 0.558 RESID 121 (Y): -2.649 0.229 -1.886 -1.008 -0.534 0.374 RESID 122 (D): 1.019 -0.129 -0.688 -2.646 -2.505 -0.886 RESID 123 (G): 1.891 ----- -0.612 0.544 ----- 0.127 RESID 124 (V): -0.371 -0.315 -0.836 0.983 -0.302 -1.078 RESID 125 (V): 4.449 0.122 1.164 0.411 -1.488 0.105 RESID 126 (Q): 0.513 -0.053 -0.318 0.163 2.120 -0.079 RESID 127 (T): 3.027 -0.108 0.273 1.021 -0.314 0.413 RESID 128 (V): 0.155 -0.016 0.773 -0.718 0.529 0.279 RESID 129 (K): 2.271 -0.566 -0.098 2.205 0.021 0.373 RESID 130 (H): -1.161 0.109 -0.833 0.927 0.236 0.096 RESID 131 (I): -4.005 0.578 0.457 -0.011 1.232 -1.337 RESID 132 (H): 6.450 0.014 -1.398 -0.571 -0.258 0.314 RESID 133 (V): 0.879 -0.089 0.006 0.675 -0.972 0.136 RESID 134 (K): 2.577 0.145 -0.657 0.398 1.424 0.410 RESID 135 (A): 0.428 0.523 0.342 -0.449 0.045 0.144 RESID 136 (F): 0.511 0.305 -0.384 -0.544 1.065 1.344 RESID 137 (S): 3.770 0.157 ----- -1.442 0.637 -0.421 RESID 138 (K): ----- 0.375 -1.111 -1.664 0.402 ----- RESID 139 (D): 1.181 0.160 ----- -1.238 -0.265 -0.261 RESID 140 (Q): 5.674 -0.281 ----- 1.401 -3.104 0.005 RESID 141 (N): 2.817 -0.075 ----- -0.791 -0.618 -0.629 RESID 142 (I): 0.766 -0.402 1.426 0.381 0.330 -0.987 RESID 143 (V): 2.588 -0.253 -0.072 -1.068 -2.029 -0.684 RESID 144 (G): 2.641 ----- -0.496 -1.016 ----- -0.335 RESID 145 (N): 2.844 -0.032 2.286 0.661 -2.258 0.530 RESID 146 (A): 0.800 -0.213 1.261 1.691 0.012 -0.289 RESID 364 (A): -1.610 -0.402 ----- 0.468 -2.016 -0.419 RESID 365 (H): ----- 0.474 ----- ----- ----- 0.145 RESID 366 (S): 3.171 -0.098 ----- 1.113 -1.373 0.392 RESID 367 (S): 0.204 0.045 ----- -1.159 0.702 -0.140 RESID 372 (K): 0.056 0.023 ----- 0.302 0.204 0.409 RESID 373 (K): 3.262 0.556 ----- 0.392 0.439 0.885 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 63 Average Difference: -0.651 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 71 Average Difference: -0.042 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 56 Average Difference: -0.130 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 67 Average Difference: -0.070 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 64 Average Difference: 0.252 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 64 Average Difference: 0.030 +/- 0.531 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.166 0.270 RESID 85 (S): C 173.840 173.840 173.816 0.024 RESID 85 (S): CA 58.100 58.100 58.878 -0.778 RESID 85 (S): CB 64.010 64.010 63.280 0.730 RESID 86 (E): N 122.440 122.440 121.384 1.056 RESID 86 (E): HA 4.051 4.051 4.183 -0.132 RESID 86 (E): C 175.710 175.710 175.113 0.597 RESID 86 (E): CA 57.119 57.119 55.891 1.228 RESID 86 (E): CB 30.746 30.746 30.546 0.201 RESID 86 (E): H 8.107 8.107 8.444 -0.337 RESID 87 (F): N 118.700 118.700 113.900 4.800 RESID 87 (F): HA 4.873 4.873 4.300 0.573 RESID 87 (F): C 174.600 174.600 174.119 0.481 RESID 87 (F): CA 57.125 57.125 58.546 -1.421 RESID 87 (F): CB 40.769 40.769 36.627 4.142 RESID 87 (F): H 7.598 7.598 7.440 0.158 RESID 88 (Q): N 118.630 118.630 116.991 1.639 RESID 88 (Q): HA 4.678 4.678 4.481 0.197 RESID 88 (Q): C 175.670 175.670 176.502 -0.832 RESID 88 (Q): CA 53.455 53.455 55.028 -1.573 RESID 88 (Q): CB 31.900 31.900 29.860 2.040 RESID 88 (Q): H 8.906 8.906 7.805 1.101 RESID 89 (I): N 118.880 118.880 120.346 -1.466 RESID 89 (I): HA 3.396 3.396 3.612 -0.216 RESID 89 (I): C 177.130 177.130 176.488 0.642 RESID 89 (I): CA 63.692 63.692 63.803 -0.111 RESID 89 (I): CB 37.430 37.430 37.625 -0.195 RESID 89 (I): H 8.384 8.384 8.286 0.098 RESID 90 (N): N 119.090 119.090 119.050 0.040 RESID 90 (N): HA 4.244 4.244 4.386 -0.142 RESID 90 (N): C 173.870 173.870 173.933 -0.063 RESID 90 (N): CA 55.690 55.690 54.757 0.933 RESID 90 (N): CB 37.400 37.400 37.170 0.230 RESID 90 (N): H 9.136 9.136 8.942 0.194 RESID 91 (E): N 122.200 122.200 118.093 4.107 RESID 91 (E): HA 4.204 4.204 4.715 -0.511 RESID 91 (E): C 176.040 176.040 174.898 1.142 RESID 91 (E): CA 57.700 57.700 54.428 3.272 RESID 91 (E): CB 31.380 31.380 32.544 -1.164 RESID 91 (E): H 8.157 8.157 7.823 0.334 RESID 92 (Q): N 124.360 124.360 119.517 4.843 RESID 92 (Q): HA 4.834 4.834 5.055 -0.221 RESID 92 (Q): C 174.920 174.920 176.022 -1.102 RESID 92 (Q): CA 55.726 55.726 57.252 -1.526 RESID 92 (Q): CB 28.992 28.992 29.565 -0.573 RESID 92 (Q): H 8.605 8.605 8.644 -0.039 RESID 93 (V): N 118.540 118.540 112.647 5.893 RESID 93 (V): HA 4.703 4.703 4.551 0.152 RESID 93 (V): C 174.780 174.780 173.744 1.036 RESID 93 (V): CA 59.533 59.533 59.770 -0.237 RESID 93 (V): CB 35.987 35.987 35.389 0.598 RESID 93 (V): H 8.997 8.997 8.955 0.042 RESID 94 (L): N 118.610 118.610 121.529 -2.919 RESID 94 (L): HA 5.002 5.002 5.159 -0.157 RESID 94 (L): C 175.290 175.290 175.420 -0.130 RESID 94 (L): CA 53.858 53.858 53.600 0.258 RESID 94 (L): CB 44.658 44.658 43.132 1.526 RESID 94 (L): H 8.618 8.618 8.590 0.028 RESID 95 (A): N 122.870 122.870 127.126 -4.256 RESID 95 (A): HA 5.865 5.865 5.523 0.342 RESID 95 (A): C 176.220 176.220 176.863 -0.643 RESID 95 (A): CA 49.950 49.950 50.098 -0.148 RESID 95 (A): CB 23.140 23.140 22.653 0.487 RESID 95 (A): H 9.335 9.335 9.358 -0.023 RESID 96 (S): N 117.200 117.200 118.883 -1.683 RESID 96 (S): HA 4.520 4.520 4.561 -0.041 RESID 96 (S): C 174.250 174.250 173.806 0.444 RESID 96 (S): CA 57.245 57.245 59.236 -1.991 RESID 96 (S): CB 63.974 63.974 64.035 -0.061 RESID 96 (S): H 8.513 8.513 9.033 -0.520 RESID 97 (W): N 125.340 125.340 127.453 -2.113 RESID 97 (W): HA 5.237 5.237 5.153 0.084 RESID 97 (W): C 176.630 176.630 176.785 -0.155 RESID 97 (W): CA 54.890 54.890 56.465 -1.575 RESID 97 (W): CB 31.020 31.020 32.216 -1.196 RESID 97 (W): H 8.621 8.621 8.665 -0.044 RESID 98 (S): N 118.120 118.120 119.024 -0.904 RESID 98 (S): HA 3.912 3.912 3.973 -0.061 RESID 98 (S): C 173.650 173.650 175.345 -1.695 RESID 98 (S): CA 59.400 59.400 60.670 -1.270 RESID 98 (S): CB 62.330 62.330 62.983 -0.653 RESID 98 (S): H 6.530 6.530 8.528 -1.998 RESID 99 (D): N 119.980 119.980 118.465 1.515 RESID 99 (D): HA 4.440 4.440 4.243 0.197 RESID 99 (D): C 176.200 176.200 176.653 -0.453 RESID 99 (D): CA 53.420 53.420 55.934 -2.514 RESID 99 (D): CB 40.190 40.190 41.358 -1.168 RESID 99 (D): H 7.834 7.834 7.588 0.246 RESID 100 (S): N 110.670 110.670 109.740 0.930 RESID 100 (S): HA 3.923 3.923 4.471 -0.548 RESID 100 (S): C 173.090 173.090 173.815 -0.725 RESID 100 (S): CA 60.410 60.410 58.917 1.493 RESID 100 (S): CB 62.350 62.350 64.566 -2.216 RESID 100 (S): H 8.127 8.127 8.403 -0.276 RESID 101 (R): N 120.850 120.850 120.822 0.028 RESID 101 (R): HA 4.471 4.471 4.376 0.095 RESID 101 (R): C 174.190 174.190 174.816 -0.626 RESID 101 (R): CA 55.010 55.010 54.559 0.451 RESID 101 (R): CB 31.000 31.000 30.628 0.372 RESID 101 (R): H 8.097 8.097 8.026 0.071 RESID 102 (F): N 118.370 118.370 119.532 -1.162 RESID 102 (F): HA 4.833 4.833 4.392 0.441 RESID 102 (F): C 175.840 175.840 175.364 0.476 RESID 102 (F): CA 57.740 57.740 59.431 -1.691 RESID 102 (F): CB 41.020 41.020 38.639 2.381 RESID 102 (F): H 8.400 8.400 7.636 0.764 RESID 103 (Y): N 119.450 119.450 121.799 -2.349 RESID 103 (Y): HA 5.140 5.140 4.985 0.155 RESID 103 (Y): CA 55.710 55.710 55.839 -0.129 RESID 103 (Y): CB 41.660 41.660 41.844 -0.185 RESID 103 (Y): H 9.263 9.263 8.859 0.404 RESID 104 (P): HA 5.028 5.028 5.214 -0.186 RESID 104 (P): C 175.500 175.500 175.911 -0.411 RESID 104 (P): CA 63.860 63.860 62.821 1.039 RESID 104 (P): CB 32.600 32.600 32.515 0.085 RESID 105 (A): N 124.530 124.530 122.254 2.276 RESID 105 (A): HA 4.798 4.798 4.049 0.749 RESID 105 (A): C 174.470 174.470 174.519 -0.049 RESID 105 (A): CA 50.880 50.880 50.862 0.018 RESID 105 (A): CB 23.400 23.400 22.507 0.893 RESID 105 (A): H 9.121 9.121 8.839 0.282 RESID 106 (K): N 117.940 117.940 120.536 -2.596 RESID 106 (K): HA 5.217 5.217 4.915 0.302 RESID 106 (K): C 176.420 176.420 175.886 0.534 RESID 106 (K): CA 54.000 54.000 54.599 -0.599 RESID 106 (K): CB 36.080 36.080 34.942 1.138 RESID 106 (K): H 8.064 8.064 8.416 -0.352 RESID 107 (V): N 123.950 123.950 127.107 -3.157 RESID 107 (V): HA 3.956 3.956 4.124 -0.168 RESID 107 (V): C 177.040 177.040 176.618 0.422 RESID 107 (V): CA 64.060 64.060 64.065 -0.005 RESID 107 (V): CB 31.930 31.930 31.766 0.164 RESID 107 (V): H 8.264 8.264 8.890 -0.626 RESID 108 (T): N 121.600 121.600 119.147 2.453 RESID 108 (T): HA 4.680 4.680 4.545 0.135 RESID 108 (T): C 175.270 175.270 174.560 0.710 RESID 108 (T): CA 62.180 62.180 61.636 0.543 RESID 108 (T): CB 68.940 68.940 70.391 -1.451 RESID 108 (T): H 9.633 9.633 8.849 0.784 RESID 109 (A): N 123.390 123.390 123.503 -0.113 RESID 109 (A): HA 4.439 4.439 4.617 -0.178 RESID 109 (A): C 174.910 174.910 174.817 0.093 RESID 109 (A): CA 53.410 53.410 51.799 1.611 RESID 109 (A): CB 22.215 22.215 21.292 0.923 RESID 109 (A): H 8.058 8.058 7.794 0.264 RESID 110 (V): N 123.310 123.310 118.681 4.629 RESID 110 (V): HA 4.100 4.100 4.224 -0.124 RESID 110 (V): C 175.510 175.510 174.461 1.049 RESID 110 (V): CA 62.680 62.680 60.902 1.778 RESID 110 (V): CB 32.730 32.730 35.300 -2.570 RESID 110 (V): H 8.541 8.541 8.229 0.312 RESID 111 (N): N 123.230 123.230 123.905 -0.675 RESID 111 (N): HA 4.937 4.937 4.951 -0.014 RESID 111 (N): CA 53.095 53.095 51.956 1.139 RESID 111 (N): CB 39.550 39.550 40.533 -0.983 RESID 111 (N): H 7.957 7.957 8.689 -0.732 RESID 112 (K): HA 4.184 4.184 3.942 0.242 RESID 112 (K): C 176.120 176.120 177.066 -0.946 RESID 112 (K): CA 58.310 58.310 58.217 0.093 RESID 112 (K): CB 31.910 31.910 32.275 -0.365 RESID 113 (D): N 117.410 117.410 116.756 0.654 RESID 113 (D): HA 4.532 4.532 4.449 0.083 RESID 113 (D): C 177.040 177.040 177.141 -0.101 RESID 113 (D): CA 52.887 52.887 55.039 -2.152 RESID 113 (D): CB 39.990 39.990 41.122 -1.132 RESID 113 (D): H 7.867 7.867 8.073 -0.206 RESID 114 (G): N 107.300 107.300 105.992 1.308 RESID 114 (G): C 174.640 174.640 173.355 1.285 RESID 114 (G): CA 45.790 45.790 44.870 0.920 RESID 114 (G): H 7.944 7.944 8.088 -0.144 RESID 115 (T): N 108.940 108.940 112.138 -3.198 RESID 115 (T): HA 4.824 4.824 5.345 -0.521 RESID 115 (T): C 173.650 173.650 172.147 1.503 RESID 115 (T): CA 60.640 60.640 60.001 0.639 RESID 115 (T): CB 72.740 72.740 72.269 0.471 RESID 115 (T): H 7.381 7.381 7.833 -0.452 RESID 116 (Y): N 116.170 116.170 118.266 -2.096 RESID 116 (Y): HA 5.175 5.175 4.935 0.240 RESID 116 (Y): C 175.890 175.890 174.457 1.433 RESID 116 (Y): CA 57.010 57.010 57.550 -0.540 RESID 116 (Y): CB 42.170 42.170 43.767 -1.597 RESID 116 (Y): H 9.058 9.058 9.288 -0.230 RESID 117 (T): N 120.780 120.780 118.707 2.073 RESID 117 (T): HA 5.116 5.116 5.374 -0.258 RESID 117 (T): C 173.990 173.990 173.225 0.765 RESID 117 (T): CA 63.060 63.060 61.208 1.852 RESID 117 (T): CB 69.255 69.255 70.799 -1.544 RESID 117 (T): H 9.035 9.035 9.080 -0.045 RESID 118 (V): N 120.000 120.000 119.389 0.611 RESID 118 (V): HA 5.249 5.249 5.088 0.161 RESID 118 (V): C 172.390 172.390 172.966 -0.576 RESID 118 (V): CA 57.740 57.740 58.949 -1.209 RESID 118 (V): CB 34.930 34.930 35.598 -0.668 RESID 118 (V): H 9.183 9.183 9.121 0.062 RESID 119 (K): N 121.000 121.000 121.714 -0.714 RESID 119 (K): HA 5.062 5.062 5.033 0.029 RESID 119 (K): C 178.050 178.050 175.062 2.988 RESID 119 (K): CA 54.210 54.210 54.140 0.070 RESID 119 (K): CB 34.920 34.920 36.114 -1.194 RESID 119 (K): H 8.802 8.802 8.768 0.034 RESID 120 (F): N 127.480 127.480 124.949 2.531 RESID 120 (F): HA 4.746 4.746 4.315 0.431 RESID 120 (F): C 178.110 178.110 176.898 1.212 RESID 120 (F): CA 59.610 59.610 57.205 2.405 RESID 120 (F): CB 42.040 42.040 39.982 2.058 RESID 120 (F): H 9.634 9.634 9.043 0.591 RESID 121 (Y): N 119.600 119.600 122.373 -2.773 RESID 121 (Y): HA 4.404 4.404 4.221 0.183 RESID 121 (Y): C 174.890 174.890 176.847 -1.957 RESID 121 (Y): CA 59.912 59.912 60.792 -0.881 RESID 121 (Y): CB 37.440 37.440 38.055 -0.615 RESID 121 (Y): H 8.679 8.679 8.244 0.435 RESID 122 (D): N 117.780 117.780 117.386 0.394 RESID 122 (D): HA 4.313 4.313 4.517 -0.204 RESID 122 (D): C 176.810 176.810 177.355 -0.545 RESID 122 (D): CA 52.670 52.670 54.966 -2.296 RESID 122 (D): CB 38.710 38.710 41.229 -2.519 RESID 122 (D): H 7.128 7.128 7.957 -0.829 RESID 123 (G): N 108.200 108.200 106.349 1.851 RESID 123 (G): C 173.670 173.670 174.262 -0.592 RESID 123 (G): CA 45.250 45.250 44.713 0.537 RESID 123 (G): H 8.242 8.242 7.854 0.388 RESID 124 (V): N 121.320 121.320 121.935 -0.615 RESID 124 (V): HA 3.843 3.843 4.171 -0.328 RESID 124 (V): C 174.610 174.610 175.405 -0.795 RESID 124 (V): CA 63.970 63.970 62.715 1.254 RESID 124 (V): CB 32.240 32.240 32.529 -0.289 RESID 124 (V): H 6.877 6.877 7.867 -0.990 RESID 125 (V): N 129.030 129.030 124.152 4.878 RESID 125 (V): HA 5.269 5.269 5.023 0.246 RESID 125 (V): C 176.640 176.640 175.408 1.232 RESID 125 (V): CA 61.080 61.080 60.660 0.420 RESID 125 (V): CB 33.420 33.420 34.889 -1.469 RESID 125 (V): H 8.529 8.529 8.402 0.127 RESID 126 (Q): N 125.880 125.880 124.807 1.073 RESID 126 (Q): HA 4.837 4.837 4.940 -0.103 RESID 126 (Q): C 173.960 173.960 174.076 -0.116 RESID 126 (Q): CA 54.640 54.640 54.451 0.189 RESID 126 (Q): CB 34.680 34.680 32.300 2.380 RESID 126 (Q): H 8.989 8.989 9.109 -0.120 RESID 127 (T): N 121.970 121.970 118.749 3.221 RESID 127 (T): HA 5.347 5.347 5.379 -0.032 RESID 127 (T): C 174.500 174.500 174.154 0.346 RESID 127 (T): CA 62.730 62.730 61.341 1.389 RESID 127 (T): CB 69.540 69.540 69.889 -0.349 RESID 127 (T): H 8.912 8.912 8.540 0.372 RESID 128 (V): N 121.810 121.810 120.366 1.444 RESID 128 (V): HA 5.002 5.002 5.050 -0.048 RESID 128 (V): C 174.840 174.840 174.139 0.701 RESID 128 (V): CA 59.050 59.050 59.340 -0.290 RESID 128 (V): CB 35.840 35.840 35.413 0.427 RESID 128 (V): H 9.513 9.513 9.178 0.335 RESID 129 (K): N 121.050 121.050 118.865 2.185 RESID 129 (K): HA 4.436 4.436 4.943 -0.507 RESID 129 (K): C 178.110 178.110 178.191 -0.081 RESID 129 (K): CA 57.110 57.110 55.032 2.078 RESID 129 (K): CB 34.170 34.170 34.224 -0.054 RESID 129 (K): H 9.021 9.021 8.824 0.197 RESID 130 (H): N 119.600 119.600 121.042 -1.442 RESID 130 (H): HA 4.476 4.476 4.443 0.033 RESID 130 (H): C 176.820 176.820 177.600 -0.780 RESID 130 (H): CA 60.350 60.350 59.640 0.710 RESID 130 (H): CB 30.460 30.460 30.215 0.245 RESID 130 (H): H 8.679 8.679 8.739 -0.060 RESID 131 (I): N 109.320 109.320 113.149 -3.829 RESID 131 (I): HA 4.260 4.260 3.676 0.584 RESID 131 (I): C 176.350 176.350 175.691 0.659 RESID 131 (I): CA 62.710 62.710 62.731 -0.021 RESID 131 (I): CB 38.060 38.060 36.890 1.170 RESID 131 (I): H 6.790 6.790 8.250 -1.460 RESID 132 (H): N 121.710 121.710 115.697 6.013 RESID 132 (H): HA 4.972 4.972 4.803 0.169 RESID 132 (H): C 172.680 172.680 174.121 -1.441 RESID 132 (H): CA 55.110 55.110 55.960 -0.850 RESID 132 (H): CB 31.830 31.830 31.374 0.456 RESID 132 (H): H 8.064 8.064 7.643 0.421 RESID 133 (V): N 118.360 118.360 117.370 0.990 RESID 133 (V): HA 5.004 5.004 5.174 -0.170 RESID 133 (V): C 173.990 173.990 174.250 -0.260 RESID 133 (V): CA 61.300 61.300 60.363 0.937 RESID 133 (V): CB 34.050 34.050 34.777 -0.727 RESID 133 (V): H 7.614 7.614 7.612 0.002 RESID 134 (K): N 123.720 123.720 120.619 3.101 RESID 134 (K): HA 4.820 4.820 4.735 0.085 RESID 134 (K): C 173.820 173.820 174.436 -0.616 RESID 134 (K): CA 54.220 54.220 53.526 0.694 RESID 134 (K): CB 36.630 36.630 35.633 0.997 RESID 134 (K): H 9.207 9.207 8.842 0.365 RESID 135 (A): N 121.610 121.610 121.029 0.581 RESID 135 (A): HA 4.436 4.436 3.869 0.567 RESID 135 (A): C 177.670 177.670 177.058 0.612 RESID 135 (A): CA 52.200 52.200 52.333 -0.133 RESID 135 (A): CB 19.110 19.110 18.796 0.314 RESID 135 (A): H 8.560 8.560 8.304 0.256 RESID 136 (F): N 120.080 120.080 118.679 1.401 RESID 136 (F): HA 4.263 4.263 4.134 0.129 RESID 136 (F): C 175.380 175.380 175.568 -0.188 RESID 136 (F): CA 58.860 58.860 59.012 -0.152 RESID 136 (F): CB 40.150 40.150 39.216 0.934 RESID 136 (F): H 8.680 8.680 7.963 0.717 RESID 137 (S): N 117.820 117.820 113.462 4.358 RESID 137 (S): HA 4.367 4.367 4.163 0.204 RESID 137 (S): CA 57.350 57.350 58.602 -1.252 RESID 137 (S): CB 64.220 64.220 63.310 0.910 RESID 137 (S): H 7.298 7.298 7.229 0.069 RESID 138 (K): HA 4.178 4.178 3.734 0.444 RESID 138 (K): C 176.260 176.260 177.984 -1.724 RESID 138 (K): CA 56.740 56.740 58.726 -1.986 RESID 138 (K): CB 32.800 32.800 32.532 0.268 RESID 139 (D): N 120.500 120.500 119.205 1.295 RESID 139 (D): HA 4.525 4.525 4.369 0.156 RESID 139 (D): CA 54.640 54.640 55.801 -1.161 RESID 139 (D): CB 40.980 40.980 41.156 -0.176 RESID 139 (D): H 8.245 8.245 8.441 -0.196 RESID 140 (Q): N 120.290 120.290 115.849 4.441 RESID 140 (Q): HA 4.247 4.247 4.464 -0.217 RESID 140 (Q): CA 56.060 56.060 54.948 1.112 RESID 140 (Q): CB 29.390 29.390 32.088 -2.698 RESID 140 (Q): H 8.212 8.212 8.202 0.010 RESID 141 (N): N 121.710 121.710 117.816 3.894 RESID 141 (N): HA 4.721 4.721 4.811 -0.090 RESID 141 (N): CA 53.079 53.079 53.889 -0.810 RESID 141 (N): CB 38.910 38.910 39.592 -0.682 RESID 141 (N): H 8.064 8.064 8.636 -0.572 RESID 142 (I): N 120.890 120.890 118.530 2.360 RESID 142 (I): HA 4.172 4.172 4.325 -0.153 RESID 142 (I): C 176.330 176.330 176.198 0.132 RESID 142 (I): CA 61.350 61.350 62.324 -0.974 RESID 142 (I): CB 38.575 38.575 40.331 -1.756 RESID 142 (I): H 8.010 8.010 8.821 -0.811 RESID 143 (V): N 123.520 123.520 119.682 3.838 RESID 143 (V): HA 4.108 4.108 4.215 -0.107 RESID 143 (V): C 176.740 176.740 177.079 -0.339 RESID 143 (V): CA 62.710 62.710 62.559 0.151 RESID 143 (V): CB 32.570 32.570 33.876 -1.306 RESID 143 (V): H 8.157 8.157 8.979 -0.822 RESID 144 (G): N 112.060 112.060 108.937 3.123 RESID 144 (G): C 173.940 173.940 173.903 0.037 RESID 144 (G): CA 45.480 45.480 46.341 -0.861 RESID 144 (G): H 8.408 8.408 8.586 -0.178 RESID 145 (N): N 118.830 118.830 116.538 2.292 RESID 145 (N): HA 4.716 4.716 4.689 0.027 RESID 145 (N): C 175.220 175.220 173.606 1.614 RESID 145 (N): CA 53.160 53.160 52.154 1.006 RESID 145 (N): CB 39.000 39.000 40.897 -1.897 RESID 145 (N): H 8.305 8.305 7.540 0.765 RESID 146 (A): N 124.400 124.400 125.435 -1.035 RESID 146 (A): HA 4.340 4.340 4.510 -0.170 RESID 146 (A): C 177.870 177.870 177.196 0.674 RESID 146 (A): CA 53.020 53.020 52.775 0.245 RESID 146 (A): CB 19.090 19.090 20.202 -1.112 RESID 146 (A): H 8.341 8.341 8.370 -0.029 RESID 364 (A): N 124.540 124.540 127.529 -2.989 RESID 364 (A): HA 4.264 4.264 4.698 -0.434 RESID 364 (A): CA 52.655 52.655 52.018 0.637 RESID 364 (A): CB 19.130 19.130 21.120 -1.990 RESID 364 (A): H 8.267 8.267 8.482 -0.215 RESID 365 (H): HA 4.824 4.824 4.630 0.194 RESID 365 (H): H 8.447 8.447 7.863 0.584 RESID 366 (S): N 117.450 117.450 113.781 3.669 RESID 366 (S): HA 4.460 4.460 4.462 -0.002 RESID 366 (S): CA 58.330 58.330 57.313 1.017 RESID 366 (S): CB 64.030 64.030 65.165 -1.135 RESID 366 (S): H 8.287 8.287 7.505 0.782 RESID 367 (S): N 117.450 117.450 116.428 1.022 RESID 367 (S): HA 4.460 4.460 4.421 0.039 RESID 367 (S): CA 58.330 58.330 59.229 -0.899 RESID 367 (S): CB 64.030 64.030 63.344 0.685 RESID 367 (S): H 8.287 8.287 8.361 -0.074 RESID 372 (K): N 123.390 123.390 120.745 2.645 RESID 372 (K): HA 4.348 4.348 4.611 -0.263 RESID 372 (K): CA 56.640 56.640 56.315 0.326 RESID 372 (K): CB 33.150 33.150 33.341 -0.191 RESID 372 (K): H 8.416 8.416 7.894 0.522 RESID 373 (K): N 123.390 123.390 121.040 2.350 RESID 373 (K): HA 4.348 4.348 4.452 -0.104 RESID 373 (K): CA 56.286 56.286 56.496 -0.210 RESID 373 (K): CB 33.150 33.150 33.156 -0.006 RESID 373 (K): H 8.416 8.416 8.258 0.158 N HA C CA CB H RESID 86 (E): 1.056 -0.132 0.597 1.228 0.201 -0.337 RESID 87 (F): 4.800 0.573 0.481 -1.421 4.142 0.158 RESID 88 (Q): 1.639 0.197 -0.832 -1.573 2.040 1.101 RESID 89 (I): -1.466 -0.216 0.642 -0.111 -0.195 0.098 RESID 90 (N): 0.040 -0.142 -0.063 0.933 0.230 0.194 RESID 91 (E): 4.107 -0.511 1.142 3.272 -1.164 0.334 RESID 92 (Q): 4.843 -0.221 -1.102 -1.526 -0.573 -0.039 RESID 93 (V): 5.893 0.152 1.036 -0.237 0.598 0.042 RESID 94 (L): -2.919 -0.157 -0.130 0.258 1.526 0.028 RESID 95 (A): -4.256 0.342 -0.643 -0.148 0.487 -0.023 RESID 96 (S): -1.683 -0.041 0.444 -1.991 -0.061 -0.520 RESID 97 (W): -2.113 0.084 -0.155 -1.575 -1.196 -0.044 RESID 98 (S): -0.904 -0.061 -1.695 -1.270 -0.653 -1.998 RESID 99 (D): 1.515 0.197 -0.453 -2.514 -1.168 0.246 RESID 100 (S): 0.930 -0.548 -0.725 1.493 -2.216 -0.276 RESID 101 (R): 0.028 0.095 -0.626 0.451 0.372 0.071 RESID 102 (F): -1.162 0.441 0.476 -1.691 2.381 0.764 RESID 103 (Y): -2.349 0.155 ----- -0.129 -0.185 0.404 RESID 104 (P): ----- -0.186 -0.411 1.039 0.085 ----- RESID 105 (A): 2.276 0.749 -0.049 0.018 0.893 0.282 RESID 106 (K): -2.596 0.302 0.534 -0.599 1.138 -0.352 RESID 107 (V): -3.157 -0.168 0.422 -0.005 0.164 -0.626 RESID 108 (T): 2.453 0.135 0.710 0.543 -1.451 0.784 RESID 109 (A): -0.113 -0.178 0.093 1.611 0.923 0.264 RESID 110 (V): 4.629 -0.124 1.049 1.778 -2.570 0.312 RESID 111 (N): -0.675 -0.014 ----- 1.139 -0.983 -0.732 RESID 112 (K): ----- 0.242 -0.946 0.093 -0.365 ----- RESID 113 (D): 0.654 0.083 -0.101 -2.152 -1.132 -0.206 RESID 114 (G): 1.308 ----- 1.285 0.920 ----- -0.144 RESID 115 (T): -3.198 -0.521 1.503 0.639 0.471 -0.452 RESID 116 (Y): -2.096 0.240 1.433 -0.540 -1.597 -0.230 RESID 117 (T): 2.073 -0.258 0.765 1.852 -1.544 -0.045 RESID 118 (V): 0.611 0.161 -0.576 -1.209 -0.668 0.062 RESID 119 (K): -0.714 0.029 2.988 0.070 -1.194 0.034 RESID 120 (F): 2.531 0.431 1.212 2.405 2.058 0.591 RESID 121 (Y): -2.773 0.183 -1.957 -0.881 -0.615 0.435 RESID 122 (D): 0.394 -0.204 -0.545 -2.296 -2.519 -0.829 RESID 123 (G): 1.851 ----- -0.592 0.537 ----- 0.388 RESID 124 (V): -0.615 -0.328 -0.795 1.254 -0.289 -0.990 RESID 125 (V): 4.878 0.246 1.232 0.420 -1.469 0.127 RESID 126 (Q): 1.073 -0.103 -0.116 0.189 2.380 -0.120 RESID 127 (T): 3.221 -0.032 0.346 1.389 -0.349 0.372 RESID 128 (V): 1.444 -0.048 0.701 -0.290 0.427 0.335 RESID 129 (K): 2.185 -0.507 -0.081 2.078 -0.054 0.197 RESID 130 (H): -1.442 0.033 -0.780 0.710 0.245 -0.060 RESID 131 (I): -3.829 0.584 0.659 -0.021 1.170 -1.460 RESID 132 (H): 6.013 0.169 -1.441 -0.850 0.456 0.421 RESID 133 (V): 0.990 -0.170 -0.260 0.937 -0.727 0.002 RESID 134 (K): 3.101 0.085 -0.616 0.694 0.997 0.365 RESID 135 (A): 0.581 0.567 0.612 -0.133 0.314 0.256 RESID 136 (F): 1.401 0.129 -0.188 -0.152 0.934 0.717 RESID 137 (S): 4.358 0.204 ----- -1.252 0.910 0.069 RESID 138 (K): ----- 0.444 -1.724 -1.986 0.268 ----- RESID 139 (D): 1.295 0.156 ----- -1.161 -0.176 -0.196 RESID 140 (Q): 4.441 -0.217 ----- 1.112 -2.698 0.010 RESID 141 (N): 3.894 -0.090 ----- -0.810 -0.682 -0.572 RESID 142 (I): 2.360 -0.153 0.132 -0.974 -1.756 -0.811 RESID 143 (V): 3.838 -0.107 -0.339 0.151 -1.306 -0.822 RESID 144 (G): 3.123 ----- 0.037 -0.861 ----- -0.178 RESID 145 (N): 2.292 0.027 1.614 1.006 -1.897 0.765 RESID 146 (A): -1.035 -0.170 0.674 0.245 -1.112 -0.029 RESID 364 (A): -2.989 -0.434 ----- 0.637 -1.990 -0.215 RESID 365 (H): ----- 0.194 ----- ----- ----- 0.584 RESID 366 (S): 3.669 -0.002 ----- 1.017 -1.135 0.782 RESID 367 (S): 1.022 0.039 ----- -0.899 0.685 -0.074 RESID 372 (K): 2.645 -0.263 ----- 0.326 -0.191 0.522 RESID 373 (K): 2.350 -0.104 ----- -0.210 -0.006 0.158 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 63 Average Difference: -0.980 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 71 Average Difference: -0.035 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 56 Average Difference: -0.088 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 67 Average Difference: -0.003 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 64 Average Difference: 0.167 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 64 Average Difference: 0.002 +/- 0.538 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.359 0.077 RESID 85 (S): C 173.840 173.840 172.675 1.165 RESID 85 (S): CA 58.100 58.100 58.420 -0.320 RESID 85 (S): CB 64.010 64.010 64.028 -0.018 RESID 86 (E): N 122.440 122.440 120.874 1.566 RESID 86 (E): HA 4.051 4.051 4.331 -0.280 RESID 86 (E): C 175.710 175.710 176.175 -0.465 RESID 86 (E): CA 57.119 57.119 55.367 1.752 RESID 86 (E): CB 30.746 30.746 31.580 -0.834 RESID 86 (E): H 8.107 8.107 8.667 -0.560 RESID 87 (F): N 118.700 118.700 115.958 2.742 RESID 87 (F): HA 4.873 4.873 4.230 0.643 RESID 87 (F): C 174.600 174.600 174.708 -0.108 RESID 87 (F): CA 57.125 57.125 58.972 -1.847 RESID 87 (F): CB 40.769 40.769 35.833 4.936 RESID 87 (F): H 7.598 7.598 8.290 -0.692 RESID 88 (Q): N 118.630 118.630 117.042 1.588 RESID 88 (Q): HA 4.678 4.678 4.526 0.152 RESID 88 (Q): C 175.670 175.670 176.385 -0.715 RESID 88 (Q): CA 53.455 53.455 54.697 -1.242 RESID 88 (Q): CB 31.900 31.900 30.012 1.888 RESID 88 (Q): H 8.906 8.906 7.680 1.226 RESID 89 (I): N 118.880 118.880 120.417 -1.537 RESID 89 (I): HA 3.396 3.396 3.621 -0.225 RESID 89 (I): C 177.130 177.130 176.456 0.674 RESID 89 (I): CA 63.692 63.692 63.816 -0.124 RESID 89 (I): CB 37.430 37.430 37.586 -0.156 RESID 89 (I): H 8.384 8.384 8.301 0.083 RESID 90 (N): N 119.090 119.090 118.985 0.105 RESID 90 (N): HA 4.244 4.244 4.385 -0.141 RESID 90 (N): C 173.870 173.870 173.774 0.096 RESID 90 (N): CA 55.690 55.690 54.961 0.729 RESID 90 (N): CB 37.400 37.400 36.977 0.423 RESID 90 (N): H 9.136 9.136 8.889 0.247 RESID 91 (E): N 122.200 122.200 117.751 4.449 RESID 91 (E): HA 4.204 4.204 4.650 -0.446 RESID 91 (E): C 176.040 176.040 174.653 1.387 RESID 91 (E): CA 57.700 57.700 54.285 3.415 RESID 91 (E): CB 31.380 31.380 32.781 -1.401 RESID 91 (E): H 8.157 8.157 7.758 0.399 RESID 92 (Q): N 124.360 124.360 120.651 3.709 RESID 92 (Q): HA 4.834 4.834 5.080 -0.246 RESID 92 (Q): C 174.920 174.920 176.300 -1.380 RESID 92 (Q): CA 55.726 55.726 57.719 -1.993 RESID 92 (Q): CB 28.992 28.992 29.711 -0.719 RESID 92 (Q): H 8.605 8.605 8.755 -0.150 RESID 93 (V): N 118.540 118.540 114.226 4.314 RESID 93 (V): HA 4.703 4.703 4.550 0.153 RESID 93 (V): C 174.780 174.780 174.016 0.764 RESID 93 (V): CA 59.533 59.533 60.500 -0.967 RESID 93 (V): CB 35.987 35.987 35.448 0.539 RESID 93 (V): H 8.997 8.997 9.070 -0.073 RESID 94 (L): N 118.610 118.610 121.712 -3.102 RESID 94 (L): HA 5.002 5.002 5.180 -0.178 RESID 94 (L): C 175.290 175.290 175.526 -0.236 RESID 94 (L): CA 53.858 53.858 53.720 0.138 RESID 94 (L): CB 44.658 44.658 43.169 1.489 RESID 94 (L): H 8.618 8.618 8.622 -0.004 RESID 95 (A): N 122.870 122.870 126.891 -4.021 RESID 95 (A): HA 5.865 5.865 5.581 0.284 RESID 95 (A): C 176.220 176.220 176.799 -0.579 RESID 95 (A): CA 49.950 49.950 50.111 -0.161 RESID 95 (A): CB 23.140 23.140 22.712 0.428 RESID 95 (A): H 9.335 9.335 9.399 -0.064 RESID 96 (S): N 117.200 117.200 118.279 -1.079 RESID 96 (S): HA 4.520 4.520 4.557 -0.037 RESID 96 (S): C 174.250 174.250 173.739 0.511 RESID 96 (S): CA 57.245 57.245 59.425 -2.180 RESID 96 (S): CB 63.974 63.974 63.884 0.090 RESID 96 (S): H 8.513 8.513 8.978 -0.465 RESID 97 (W): N 125.340 125.340 127.430 -2.090 RESID 97 (W): HA 5.237 5.237 5.136 0.101 RESID 97 (W): C 176.630 176.630 176.821 -0.191 RESID 97 (W): CA 54.890 54.890 56.406 -1.516 RESID 97 (W): CB 31.020 31.020 32.131 -1.111 RESID 97 (W): H 8.621 8.621 8.645 -0.024 RESID 98 (S): N 118.120 118.120 118.937 -0.817 RESID 98 (S): HA 3.912 3.912 3.960 -0.048 RESID 98 (S): C 173.650 173.650 175.336 -1.686 RESID 98 (S): CA 59.400 59.400 60.667 -1.267 RESID 98 (S): CB 62.330 62.330 62.960 -0.630 RESID 98 (S): H 6.530 6.530 8.510 -1.980 RESID 99 (D): N 119.980 119.980 118.454 1.526 RESID 99 (D): HA 4.440 4.440 4.238 0.202 RESID 99 (D): C 176.200 176.200 176.640 -0.440 RESID 99 (D): CA 53.420 53.420 55.922 -2.502 RESID 99 (D): CB 40.190 40.190 41.342 -1.152 RESID 99 (D): H 7.834 7.834 7.556 0.278 RESID 100 (S): N 110.670 110.670 109.711 0.959 RESID 100 (S): HA 3.923 3.923 4.472 -0.549 RESID 100 (S): C 173.090 173.090 173.790 -0.700 RESID 100 (S): CA 60.410 60.410 58.911 1.499 RESID 100 (S): CB 62.350 62.350 64.573 -2.224 RESID 100 (S): H 8.127 8.127 8.409 -0.282 RESID 101 (R): N 120.850 120.850 120.818 0.032 RESID 101 (R): HA 4.471 4.471 4.333 0.138 RESID 101 (R): C 174.190 174.190 174.814 -0.624 RESID 101 (R): CA 55.010 55.010 54.575 0.435 RESID 101 (R): CB 31.000 31.000 30.638 0.362 RESID 101 (R): H 8.097 8.097 8.032 0.065 RESID 102 (F): N 118.370 118.370 119.631 -1.261 RESID 102 (F): HA 4.833 4.833 4.394 0.439 RESID 102 (F): C 175.840 175.840 174.884 0.956 RESID 102 (F): CA 57.740 57.740 60.127 -2.387 RESID 102 (F): CB 41.020 41.020 38.459 2.562 RESID 102 (F): H 8.400 8.400 7.514 0.886 RESID 103 (Y): N 119.450 119.450 121.922 -2.472 RESID 103 (Y): HA 5.140 5.140 4.993 0.147 RESID 103 (Y): CA 55.710 55.710 55.758 -0.049 RESID 103 (Y): CB 41.660 41.660 41.889 -0.229 RESID 103 (Y): H 9.263 9.263 8.874 0.389 RESID 104 (P): HA 5.028 5.028 5.314 -0.286 RESID 104 (P): C 175.500 175.500 175.874 -0.374 RESID 104 (P): CA 63.860 63.860 62.769 1.091 RESID 104 (P): CB 32.600 32.600 32.670 -0.071 RESID 105 (A): N 124.530 124.530 122.160 2.370 RESID 105 (A): HA 4.798 4.798 4.031 0.767 RESID 105 (A): C 174.470 174.470 174.575 -0.105 RESID 105 (A): CA 50.880 50.880 50.847 0.033 RESID 105 (A): CB 23.400 23.400 22.544 0.856 RESID 105 (A): H 9.121 9.121 8.884 0.237 RESID 106 (K): N 117.940 117.940 120.540 -2.600 RESID 106 (K): HA 5.217 5.217 5.005 0.212 RESID 106 (K): C 176.420 176.420 175.940 0.480 RESID 106 (K): CA 54.000 54.000 54.624 -0.624 RESID 106 (K): CB 36.080 36.080 35.090 0.991 RESID 106 (K): H 8.064 8.064 8.446 -0.382 RESID 107 (V): N 123.950 123.950 126.935 -2.985 RESID 107 (V): HA 3.956 3.956 4.138 -0.182 RESID 107 (V): C 177.040 177.040 176.645 0.395 RESID 107 (V): CA 64.060 64.060 64.027 0.033 RESID 107 (V): CB 31.930 31.930 31.760 0.170 RESID 107 (V): H 8.264 8.264 8.830 -0.566 RESID 108 (T): N 121.600 121.600 119.303 2.297 RESID 108 (T): HA 4.680 4.680 4.547 0.133 RESID 108 (T): C 175.270 175.270 174.589 0.681 RESID 108 (T): CA 62.180 62.180 61.658 0.522 RESID 108 (T): CB 68.940 68.940 70.375 -1.435 RESID 108 (T): H 9.633 9.633 8.872 0.761 RESID 109 (A): N 123.390 123.390 123.209 0.181 RESID 109 (A): HA 4.439 4.439 4.633 -0.194 RESID 109 (A): C 174.910 174.910 174.805 0.105 RESID 109 (A): CA 53.410 53.410 51.855 1.555 RESID 109 (A): CB 22.215 22.215 21.218 0.997 RESID 109 (A): H 8.058 8.058 7.773 0.285 RESID 110 (V): N 123.310 123.310 118.644 4.666 RESID 110 (V): HA 4.100 4.100 4.188 -0.088 RESID 110 (V): C 175.510 175.510 174.510 1.000 RESID 110 (V): CA 62.680 62.680 61.314 1.366 RESID 110 (V): CB 32.730 32.730 35.387 -2.657 RESID 110 (V): H 8.541 8.541 8.273 0.268 RESID 111 (N): N 123.230 123.230 124.292 -1.062 RESID 111 (N): HA 4.937 4.937 4.991 -0.054 RESID 111 (N): CA 53.095 53.095 51.909 1.186 RESID 111 (N): CB 39.550 39.550 40.618 -1.068 RESID 111 (N): H 7.957 7.957 8.777 -0.820 RESID 112 (K): HA 4.184 4.184 3.963 0.221 RESID 112 (K): C 176.120 176.120 177.202 -1.082 RESID 112 (K): CA 58.310 58.310 58.238 0.072 RESID 112 (K): CB 31.910 31.910 32.251 -0.341 RESID 113 (D): N 117.410 117.410 116.600 0.810 RESID 113 (D): HA 4.532 4.532 4.456 0.076 RESID 113 (D): C 177.040 177.040 177.113 -0.073 RESID 113 (D): CA 52.887 52.887 54.934 -2.047 RESID 113 (D): CB 39.990 39.990 41.139 -1.149 RESID 113 (D): H 7.867 7.867 8.070 -0.203 RESID 114 (G): N 107.300 107.300 106.233 1.067 RESID 114 (G): C 174.640 174.640 173.347 1.293 RESID 114 (G): CA 45.790 45.790 44.774 1.016 RESID 114 (G): H 7.944 7.944 8.080 -0.136 RESID 115 (T): N 108.940 108.940 110.814 -1.874 RESID 115 (T): HA 4.824 4.824 5.377 -0.553 RESID 115 (T): C 173.650 173.650 172.372 1.278 RESID 115 (T): CA 60.640 60.640 59.540 1.100 RESID 115 (T): CB 72.740 72.740 72.335 0.405 RESID 115 (T): H 7.381 7.381 7.743 -0.362 RESID 116 (Y): N 116.170 116.170 118.127 -1.957 RESID 116 (Y): HA 5.175 5.175 4.994 0.181 RESID 116 (Y): C 175.890 175.890 174.331 1.559 RESID 116 (Y): CA 57.010 57.010 57.588 -0.578 RESID 116 (Y): CB 42.170 42.170 43.906 -1.736 RESID 116 (Y): H 9.058 9.058 9.383 -0.325 RESID 117 (T): N 120.780 120.780 118.821 1.959 RESID 117 (T): HA 5.116 5.116 5.331 -0.215 RESID 117 (T): C 173.990 173.990 173.308 0.682 RESID 117 (T): CA 63.060 63.060 61.306 1.754 RESID 117 (T): CB 69.255 69.255 70.973 -1.718 RESID 117 (T): H 9.035 9.035 8.984 0.051 RESID 118 (V): N 120.000 120.000 120.145 -0.145 RESID 118 (V): HA 5.249 5.249 5.102 0.147 RESID 118 (V): C 172.390 172.390 173.121 -0.731 RESID 118 (V): CA 57.740 57.740 59.525 -1.785 RESID 118 (V): CB 34.930 34.930 35.544 -0.613 RESID 118 (V): H 9.183 9.183 9.108 0.075 RESID 119 (K): N 121.000 121.000 122.117 -1.117 RESID 119 (K): HA 5.062 5.062 4.947 0.115 RESID 119 (K): C 178.050 178.050 175.170 2.880 RESID 119 (K): CA 54.210 54.210 54.137 0.073 RESID 119 (K): CB 34.920 34.920 35.724 -0.804 RESID 119 (K): H 8.802 8.802 8.769 0.033 RESID 120 (F): N 127.480 127.480 125.322 2.158 RESID 120 (F): HA 4.746 4.746 4.258 0.488 RESID 120 (F): C 178.110 178.110 176.948 1.162 RESID 120 (F): CA 59.610 59.610 57.248 2.362 RESID 120 (F): CB 42.040 42.040 39.847 2.193 RESID 120 (F): H 9.634 9.634 9.027 0.607 RESID 121 (Y): N 119.600 119.600 122.444 -2.844 RESID 121 (Y): HA 4.404 4.404 4.226 0.178 RESID 121 (Y): C 174.890 174.890 176.907 -2.017 RESID 121 (Y): CA 59.912 59.912 60.666 -0.754 RESID 121 (Y): CB 37.440 37.440 37.947 -0.507 RESID 121 (Y): H 8.679 8.679 8.148 0.531 RESID 122 (D): N 117.780 117.780 117.561 0.219 RESID 122 (D): HA 4.313 4.313 4.500 -0.187 RESID 122 (D): C 176.810 176.810 177.416 -0.606 RESID 122 (D): CA 52.670 52.670 54.964 -2.294 RESID 122 (D): CB 38.710 38.710 41.265 -2.555 RESID 122 (D): H 7.128 7.128 7.947 -0.819 RESID 123 (G): N 108.200 108.200 106.160 2.040 RESID 123 (G): C 173.670 173.670 174.254 -0.584 RESID 123 (G): CA 45.250 45.250 44.646 0.604 RESID 123 (G): H 8.242 8.242 8.067 0.175 RESID 124 (V): N 121.320 121.320 121.234 0.086 RESID 124 (V): HA 3.843 3.843 4.065 -0.222 RESID 124 (V): C 174.610 174.610 175.251 -0.641 RESID 124 (V): CA 63.970 63.970 63.140 0.830 RESID 124 (V): CB 32.240 32.240 32.769 -0.529 RESID 124 (V): H 6.877 6.877 7.863 -0.986 RESID 125 (V): N 129.030 129.030 124.108 4.922 RESID 125 (V): HA 5.269 5.269 5.039 0.230 RESID 125 (V): C 176.640 176.640 175.212 1.428 RESID 125 (V): CA 61.080 61.080 60.673 0.407 RESID 125 (V): CB 33.420 33.420 34.526 -1.106 RESID 125 (V): H 8.529 8.529 8.367 0.162 RESID 126 (Q): N 125.880 125.880 125.229 0.651 RESID 126 (Q): HA 4.837 4.837 4.884 -0.047 RESID 126 (Q): C 173.960 173.960 174.327 -0.367 RESID 126 (Q): CA 54.640 54.640 54.337 0.303 RESID 126 (Q): CB 34.680 34.680 32.491 2.189 RESID 126 (Q): H 8.989 8.989 9.093 -0.104 RESID 127 (T): N 121.970 121.970 119.164 2.806 RESID 127 (T): HA 5.347 5.347 5.411 -0.064 RESID 127 (T): C 174.500 174.500 174.257 0.243 RESID 127 (T): CA 62.730 62.730 61.832 0.898 RESID 127 (T): CB 69.540 69.540 69.741 -0.201 RESID 127 (T): H 8.912 8.912 8.577 0.335 RESID 128 (V): N 121.810 121.810 119.729 2.081 RESID 128 (V): HA 5.002 5.002 5.030 -0.028 RESID 128 (V): C 174.840 174.840 174.074 0.766 RESID 128 (V): CA 59.050 59.050 59.433 -0.383 RESID 128 (V): CB 35.840 35.840 35.289 0.551 RESID 128 (V): H 9.513 9.513 9.177 0.336 RESID 129 (K): N 121.050 121.050 118.890 2.160 RESID 129 (K): HA 4.436 4.436 4.936 -0.500 RESID 129 (K): C 178.110 178.110 178.242 -0.132 RESID 129 (K): CA 57.110 57.110 55.020 2.091 RESID 129 (K): CB 34.170 34.170 34.191 -0.021 RESID 129 (K): H 9.021 9.021 8.816 0.205 RESID 130 (H): N 119.600 119.600 120.995 -1.395 RESID 130 (H): HA 4.476 4.476 4.441 0.035 RESID 130 (H): C 176.820 176.820 177.528 -0.708 RESID 130 (H): CA 60.350 60.350 59.920 0.430 RESID 130 (H): CB 30.460 30.460 30.181 0.279 RESID 130 (H): H 8.679 8.679 8.677 0.002 RESID 131 (I): N 109.320 109.320 113.059 -3.739 RESID 131 (I): HA 4.260 4.260 3.575 0.685 RESID 131 (I): C 176.350 176.350 175.672 0.678 RESID 131 (I): CA 62.710 62.710 62.742 -0.032 RESID 131 (I): CB 38.060 38.060 36.836 1.224 RESID 131 (I): H 6.790 6.790 8.216 -1.426 RESID 132 (H): N 121.710 121.710 116.045 5.665 RESID 132 (H): HA 4.972 4.972 4.729 0.243 RESID 132 (H): C 172.680 172.680 174.356 -1.676 RESID 132 (H): CA 55.110 55.110 56.070 -0.960 RESID 132 (H): CB 31.830 31.830 31.160 0.670 RESID 132 (H): H 8.064 8.064 7.508 0.556 RESID 133 (V): N 118.360 118.360 117.448 0.912 RESID 133 (V): HA 5.004 5.004 5.124 -0.120 RESID 133 (V): C 173.990 173.990 173.946 0.044 RESID 133 (V): CA 61.300 61.300 60.773 0.527 RESID 133 (V): CB 34.050 34.050 34.764 -0.714 RESID 133 (V): H 7.614 7.614 7.657 -0.043 RESID 134 (K): N 123.720 123.720 121.272 2.448 RESID 134 (K): HA 4.820 4.820 4.758 0.062 RESID 134 (K): C 173.820 173.820 174.543 -0.723 RESID 134 (K): CA 54.220 54.220 53.508 0.712 RESID 134 (K): CB 36.630 36.630 35.713 0.917 RESID 134 (K): H 9.207 9.207 8.717 0.490 RESID 135 (A): N 121.610 121.610 121.153 0.457 RESID 135 (A): HA 4.436 4.436 3.946 0.490 RESID 135 (A): C 177.670 177.670 176.964 0.706 RESID 135 (A): CA 52.200 52.200 52.121 0.079 RESID 135 (A): CB 19.110 19.110 18.730 0.381 RESID 135 (A): H 8.560 8.560 8.299 0.261 RESID 136 (F): N 120.080 120.080 118.384 1.696 RESID 136 (F): HA 4.263 4.263 4.172 0.091 RESID 136 (F): C 175.380 175.380 175.586 -0.206 RESID 136 (F): CA 58.860 58.860 59.275 -0.415 RESID 136 (F): CB 40.150 40.150 39.266 0.884 RESID 136 (F): H 8.680 8.680 8.305 0.375 RESID 137 (S): N 117.820 117.820 113.954 3.866 RESID 137 (S): HA 4.367 4.367 4.182 0.185 RESID 137 (S): CA 57.350 57.350 58.635 -1.284 RESID 137 (S): CB 64.220 64.220 63.032 1.188 RESID 137 (S): H 7.298 7.298 7.176 0.122 RESID 138 (K): HA 4.178 4.178 3.675 0.503 RESID 138 (K): C 176.260 176.260 177.739 -1.479 RESID 138 (K): CA 56.740 56.740 59.102 -2.362 RESID 138 (K): CB 32.800 32.800 32.356 0.444 RESID 139 (D): N 120.500 120.500 119.032 1.468 RESID 139 (D): HA 4.525 4.525 4.322 0.203 RESID 139 (D): CA 54.640 54.640 55.931 -1.291 RESID 139 (D): CB 40.980 40.980 41.224 -0.244 RESID 139 (D): H 8.245 8.245 8.398 -0.153 RESID 140 (Q): N 120.290 120.290 114.759 5.531 RESID 140 (Q): HA 4.247 4.247 4.451 -0.204 RESID 140 (Q): CA 56.060 56.060 54.794 1.266 RESID 140 (Q): CB 29.390 29.390 32.361 -2.971 RESID 140 (Q): H 8.212 8.212 7.994 0.218 RESID 141 (N): N 121.710 121.710 118.262 3.448 RESID 141 (N): HA 4.721 4.721 4.715 0.006 RESID 141 (N): CA 53.079 53.079 54.257 -1.178 RESID 141 (N): CB 38.910 38.910 39.486 -0.576 RESID 141 (N): H 8.064 8.064 8.735 -0.671 RESID 142 (I): N 120.890 120.890 120.532 0.358 RESID 142 (I): HA 4.172 4.172 4.363 -0.191 RESID 142 (I): C 176.330 176.330 174.796 1.534 RESID 142 (I): CA 61.350 61.350 61.809 -0.459 RESID 142 (I): CB 38.575 38.575 38.036 0.539 RESID 142 (I): H 8.010 8.010 8.977 -0.967 RESID 143 (V): N 123.520 123.520 120.937 2.583 RESID 143 (V): HA 4.108 4.108 4.327 -0.219 RESID 143 (V): C 176.740 176.740 176.905 -0.165 RESID 143 (V): CA 62.710 62.710 63.576 -0.866 RESID 143 (V): CB 32.570 32.570 33.860 -1.290 RESID 143 (V): H 8.157 8.157 8.872 -0.715 RESID 144 (G): N 112.060 112.060 109.874 2.186 RESID 144 (G): C 173.940 173.940 174.067 -0.127 RESID 144 (G): CA 45.480 45.480 46.509 -1.029 RESID 144 (G): H 8.408 8.408 8.094 0.314 RESID 145 (N): N 118.830 118.830 118.383 0.447 RESID 145 (N): HA 4.716 4.716 4.613 0.103 RESID 145 (N): C 175.220 175.220 173.220 2.000 RESID 145 (N): CA 53.160 53.160 52.393 0.767 RESID 145 (N): CB 39.000 39.000 39.015 -0.015 RESID 145 (N): H 8.305 8.305 8.259 0.046 RESID 146 (A): N 124.400 124.400 124.785 -0.385 RESID 146 (A): HA 4.340 4.340 4.297 0.043 RESID 146 (A): C 177.870 177.870 177.194 0.676 RESID 146 (A): CA 53.020 53.020 52.901 0.119 RESID 146 (A): CB 19.090 19.090 19.477 -0.387 RESID 146 (A): H 8.341 8.341 8.369 -0.028 RESID 364 (A): N 124.540 124.540 125.782 -1.242 RESID 364 (A): HA 4.264 4.264 4.702 -0.438 RESID 364 (A): CA 52.655 52.655 52.050 0.605 RESID 364 (A): CB 19.130 19.130 20.625 -1.495 RESID 364 (A): H 8.267 8.267 8.616 -0.349 RESID 365 (H): HA 4.824 4.824 4.949 -0.124 RESID 365 (H): H 8.447 8.447 7.852 0.595 RESID 366 (S): N 117.450 117.450 112.585 4.865 RESID 366 (S): HA 4.460 4.460 4.646 -0.186 RESID 366 (S): CA 58.330 58.330 56.578 1.752 RESID 366 (S): CB 64.030 64.030 64.085 -0.055 RESID 366 (S): H 8.287 8.287 8.016 0.271 RESID 367 (S): N 117.450 117.450 115.575 1.875 RESID 367 (S): HA 4.460 4.460 4.686 -0.226 RESID 367 (S): CA 58.330 58.330 58.295 0.035 RESID 367 (S): CB 64.030 64.030 64.529 -0.499 RESID 367 (S): H 8.287 8.287 8.313 -0.026 RESID 372 (K): N 123.390 123.390 123.621 -0.231 RESID 372 (K): HA 4.348 4.348 4.331 0.017 RESID 372 (K): CA 56.640 56.640 56.989 -0.349 RESID 372 (K): CB 33.150 33.150 32.786 0.364 RESID 372 (K): H 8.416 8.416 8.064 0.352 RESID 373 (K): N 123.390 123.390 120.985 2.405 RESID 373 (K): HA 4.348 4.348 4.217 0.131 RESID 373 (K): CA 56.286 56.286 56.369 -0.083 RESID 373 (K): CB 33.150 33.150 33.094 0.056 RESID 373 (K): H 8.416 8.416 7.711 0.705 N HA C CA CB H RESID 86 (E): 1.566 -0.280 -0.465 1.752 -0.834 -0.560 RESID 87 (F): 2.742 0.643 -0.108 -1.847 4.936 -0.692 RESID 88 (Q): 1.588 0.152 -0.715 -1.242 1.888 1.226 RESID 89 (I): -1.537 -0.225 0.674 -0.124 -0.156 0.083 RESID 90 (N): 0.105 -0.141 0.096 0.729 0.423 0.247 RESID 91 (E): 4.449 -0.446 1.387 3.415 -1.401 0.399 RESID 92 (Q): 3.709 -0.246 -1.380 -1.993 -0.719 -0.150 RESID 93 (V): 4.314 0.153 0.764 -0.967 0.539 -0.073 RESID 94 (L): -3.102 -0.178 -0.236 0.138 1.489 -0.004 RESID 95 (A): -4.021 0.284 -0.579 -0.161 0.428 -0.064 RESID 96 (S): -1.079 -0.037 0.511 -2.180 0.090 -0.465 RESID 97 (W): -2.090 0.101 -0.191 -1.516 -1.111 -0.024 RESID 98 (S): -0.817 -0.048 -1.686 -1.267 -0.630 -1.980 RESID 99 (D): 1.526 0.202 -0.440 -2.502 -1.152 0.278 RESID 100 (S): 0.959 -0.549 -0.700 1.499 -2.224 -0.282 RESID 101 (R): 0.032 0.138 -0.624 0.435 0.362 0.065 RESID 102 (F): -1.261 0.439 0.956 -2.387 2.562 0.886 RESID 103 (Y): -2.472 0.147 ----- -0.049 -0.229 0.389 RESID 104 (P): ----- -0.286 -0.374 1.091 -0.071 ----- RESID 105 (A): 2.370 0.767 -0.105 0.033 0.856 0.237 RESID 106 (K): -2.600 0.212 0.480 -0.624 0.991 -0.382 RESID 107 (V): -2.985 -0.182 0.395 0.033 0.170 -0.566 RESID 108 (T): 2.297 0.133 0.681 0.522 -1.435 0.761 RESID 109 (A): 0.181 -0.194 0.105 1.555 0.997 0.285 RESID 110 (V): 4.666 -0.088 1.000 1.366 -2.657 0.268 RESID 111 (N): -1.062 -0.054 ----- 1.186 -1.068 -0.820 RESID 112 (K): ----- 0.221 -1.082 0.072 -0.341 ----- RESID 113 (D): 0.810 0.076 -0.073 -2.047 -1.149 -0.203 RESID 114 (G): 1.067 ----- 1.293 1.016 ----- -0.136 RESID 115 (T): -1.874 -0.553 1.278 1.100 0.405 -0.362 RESID 116 (Y): -1.957 0.181 1.559 -0.578 -1.736 -0.325 RESID 117 (T): 1.959 -0.215 0.682 1.754 -1.718 0.051 RESID 118 (V): -0.145 0.147 -0.731 -1.785 -0.613 0.075 RESID 119 (K): -1.117 0.115 2.880 0.073 -0.804 0.033 RESID 120 (F): 2.158 0.488 1.162 2.362 2.193 0.607 RESID 121 (Y): -2.844 0.178 -2.017 -0.754 -0.507 0.531 RESID 122 (D): 0.219 -0.187 -0.606 -2.294 -2.555 -0.819 RESID 123 (G): 2.040 ----- -0.584 0.604 ----- 0.175 RESID 124 (V): 0.086 -0.222 -0.641 0.830 -0.529 -0.986 RESID 125 (V): 4.922 0.230 1.428 0.407 -1.106 0.162 RESID 126 (Q): 0.651 -0.047 -0.367 0.303 2.189 -0.104 RESID 127 (T): 2.806 -0.064 0.243 0.898 -0.201 0.335 RESID 128 (V): 2.081 -0.028 0.766 -0.383 0.551 0.336 RESID 129 (K): 2.160 -0.500 -0.132 2.091 -0.021 0.205 RESID 130 (H): -1.395 0.035 -0.708 0.430 0.279 0.002 RESID 131 (I): -3.739 0.685 0.678 -0.032 1.224 -1.426 RESID 132 (H): 5.665 0.243 -1.676 -0.960 0.670 0.556 RESID 133 (V): 0.912 -0.120 0.044 0.527 -0.714 -0.043 RESID 134 (K): 2.448 0.062 -0.723 0.712 0.917 0.490 RESID 135 (A): 0.457 0.490 0.706 0.079 0.381 0.261 RESID 136 (F): 1.696 0.091 -0.206 -0.415 0.884 0.375 RESID 137 (S): 3.866 0.185 ----- -1.284 1.188 0.122 RESID 138 (K): ----- 0.503 -1.479 -2.362 0.444 ----- RESID 139 (D): 1.468 0.203 ----- -1.291 -0.244 -0.153 RESID 140 (Q): 5.531 -0.204 ----- 1.266 -2.971 0.218 RESID 141 (N): 3.448 0.006 ----- -1.178 -0.576 -0.671 RESID 142 (I): 0.358 -0.191 1.534 -0.459 0.539 -0.967 RESID 143 (V): 2.583 -0.219 -0.165 -0.866 -1.290 -0.715 RESID 144 (G): 2.186 ----- -0.127 -1.029 ----- 0.314 RESID 145 (N): 0.447 0.103 2.000 0.767 -0.015 0.046 RESID 146 (A): -0.385 0.043 0.676 0.119 -0.387 -0.028 RESID 364 (A): -1.242 -0.438 ----- 0.605 -1.495 -0.349 RESID 365 (H): ----- -0.124 ----- ----- ----- 0.595 RESID 366 (S): 4.865 -0.186 ----- 1.752 -0.055 0.271 RESID 367 (S): 1.875 -0.226 ----- 0.035 -0.499 -0.026 RESID 372 (K): -0.231 0.017 ----- -0.349 0.364 0.352 RESID 373 (K): 2.405 0.131 ----- -0.083 0.056 0.705 DATA CS_STAT_INFO N RMS: 2.508 ppm Count: 63 Average Difference: -0.853 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 71 Average Difference: -0.036 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 56 Average Difference: -0.111 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 67 Average Difference: 0.056 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 64 Average Difference: 0.082 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 64 Average Difference: 0.022 +/- 0.544 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.563 -0.127 RESID 85 (S): C 173.840 173.840 172.904 0.936 RESID 85 (S): CA 58.100 58.100 58.112 -0.012 RESID 85 (S): CB 64.010 64.010 65.160 -1.150 RESID 86 (E): N 122.440 122.440 120.945 1.495 RESID 86 (E): HA 4.051 4.051 4.359 -0.308 RESID 86 (E): C 175.710 175.710 175.183 0.527 RESID 86 (E): CA 57.119 57.119 55.516 1.603 RESID 86 (E): CB 30.746 30.746 31.759 -1.013 RESID 86 (E): H 8.107 8.107 9.113 -1.006 RESID 87 (F): N 118.700 118.700 116.687 2.013 RESID 87 (F): HA 4.873 4.873 4.115 0.758 RESID 87 (F): C 174.600 174.600 174.919 -0.319 RESID 87 (F): CA 57.125 57.125 59.089 -1.964 RESID 87 (F): CB 40.769 40.769 36.038 4.731 RESID 87 (F): H 7.598 7.598 7.874 -0.276 RESID 88 (Q): N 118.630 118.630 117.360 1.270 RESID 88 (Q): HA 4.678 4.678 4.527 0.151 RESID 88 (Q): C 175.670 175.670 176.694 -1.024 RESID 88 (Q): CA 53.455 53.455 54.670 -1.215 RESID 88 (Q): CB 31.900 31.900 30.066 1.834 RESID 88 (Q): H 8.906 8.906 8.202 0.704 RESID 89 (I): N 118.880 118.880 120.768 -1.888 RESID 89 (I): HA 3.396 3.396 3.605 -0.209 RESID 89 (I): C 177.130 177.130 176.472 0.658 RESID 89 (I): CA 63.692 63.692 63.947 -0.255 RESID 89 (I): CB 37.430 37.430 37.551 -0.121 RESID 89 (I): H 8.384 8.384 8.337 0.047 RESID 90 (N): N 119.090 119.090 117.276 1.814 RESID 90 (N): HA 4.244 4.244 4.391 -0.147 RESID 90 (N): C 173.870 173.870 174.729 -0.859 RESID 90 (N): CA 55.690 55.690 55.461 0.229 RESID 90 (N): CB 37.400 37.400 37.122 0.278 RESID 90 (N): H 9.136 9.136 8.739 0.397 RESID 91 (E): N 122.200 122.200 119.330 2.870 RESID 91 (E): HA 4.204 4.204 4.621 -0.417 RESID 91 (E): C 176.040 176.040 175.381 0.659 RESID 91 (E): CA 57.700 57.700 54.935 2.765 RESID 91 (E): CB 31.380 31.380 31.607 -0.227 RESID 91 (E): H 8.157 8.157 7.780 0.377 RESID 92 (Q): N 124.360 124.360 118.453 5.907 RESID 92 (Q): HA 4.834 4.834 4.884 -0.050 RESID 92 (Q): C 174.920 174.920 176.158 -1.238 RESID 92 (Q): CA 55.726 55.726 57.582 -1.856 RESID 92 (Q): CB 28.992 28.992 29.244 -0.252 RESID 92 (Q): H 8.605 8.605 8.668 -0.063 RESID 93 (V): N 118.540 118.540 114.299 4.241 RESID 93 (V): HA 4.703 4.703 4.553 0.150 RESID 93 (V): C 174.780 174.780 174.041 0.739 RESID 93 (V): CA 59.533 59.533 60.484 -0.951 RESID 93 (V): CB 35.987 35.987 35.377 0.610 RESID 93 (V): H 8.997 8.997 9.034 -0.037 RESID 94 (L): N 118.610 118.610 120.982 -2.372 RESID 94 (L): HA 5.002 5.002 5.342 -0.340 RESID 94 (L): C 175.290 175.290 175.548 -0.258 RESID 94 (L): CA 53.858 53.858 53.597 0.261 RESID 94 (L): CB 44.658 44.658 43.828 0.830 RESID 94 (L): H 8.618 8.618 8.666 -0.048 RESID 95 (A): N 122.870 122.870 125.944 -3.074 RESID 95 (A): HA 5.865 5.865 5.593 0.272 RESID 95 (A): C 176.220 176.220 176.676 -0.456 RESID 95 (A): CA 49.950 49.950 50.379 -0.429 RESID 95 (A): CB 23.140 23.140 22.943 0.197 RESID 95 (A): H 9.335 9.335 9.474 -0.139 RESID 96 (S): N 117.200 117.200 120.397 -3.197 RESID 96 (S): HA 4.520 4.520 4.515 0.005 RESID 96 (S): C 174.250 174.250 174.083 0.167 RESID 96 (S): CA 57.245 57.245 59.194 -1.949 RESID 96 (S): CB 63.974 63.974 63.047 0.927 RESID 96 (S): H 8.513 8.513 8.859 -0.346 RESID 97 (W): N 125.340 125.340 130.109 -4.769 RESID 97 (W): HA 5.237 5.237 4.133 1.104 RESID 97 (W): C 176.630 176.630 176.946 -0.316 RESID 97 (W): CA 54.890 54.890 56.898 -2.008 RESID 97 (W): CB 31.020 31.020 30.058 0.962 RESID 97 (W): H 8.621 8.621 8.810 -0.189 RESID 98 (S): N 118.120 118.120 117.872 0.248 RESID 98 (S): HA 3.912 3.912 3.894 0.018 RESID 98 (S): C 173.650 173.650 175.025 -1.375 RESID 98 (S): CA 59.400 59.400 60.581 -1.181 RESID 98 (S): CB 62.330 62.330 62.813 -0.483 RESID 98 (S): H 6.530 6.530 7.932 -1.402 RESID 99 (D): N 119.980 119.980 118.325 1.655 RESID 99 (D): HA 4.440 4.440 4.235 0.205 RESID 99 (D): C 176.200 176.200 176.527 -0.327 RESID 99 (D): CA 53.420 53.420 55.759 -2.339 RESID 99 (D): CB 40.190 40.190 41.284 -1.094 RESID 99 (D): H 7.834 7.834 7.678 0.156 RESID 100 (S): N 110.670 110.670 111.361 -0.691 RESID 100 (S): HA 3.923 3.923 4.454 -0.531 RESID 100 (S): C 173.090 173.090 173.385 -0.295 RESID 100 (S): CA 60.410 60.410 58.694 1.716 RESID 100 (S): CB 62.350 62.350 63.845 -1.495 RESID 100 (S): H 8.127 8.127 8.348 -0.221 RESID 101 (R): N 120.850 120.850 120.875 -0.025 RESID 101 (R): HA 4.471 4.471 4.468 0.003 RESID 101 (R): C 174.190 174.190 174.710 -0.520 RESID 101 (R): CA 55.010 55.010 54.635 0.375 RESID 101 (R): CB 31.000 31.000 30.901 0.099 RESID 101 (R): H 8.097 8.097 8.197 -0.100 RESID 102 (F): N 118.370 118.370 119.129 -0.759 RESID 102 (F): HA 4.833 4.833 4.684 0.149 RESID 102 (F): C 175.840 175.840 176.280 -0.440 RESID 102 (F): CA 57.740 57.740 59.124 -1.384 RESID 102 (F): CB 41.020 41.020 38.813 2.207 RESID 102 (F): H 8.400 8.400 7.971 0.429 RESID 103 (Y): N 119.450 119.450 121.854 -2.404 RESID 103 (Y): HA 5.140 5.140 5.143 -0.003 RESID 103 (Y): CA 55.710 55.710 55.886 -0.176 RESID 103 (Y): CB 41.660 41.660 42.021 -0.361 RESID 103 (Y): H 9.263 9.263 9.255 0.008 RESID 104 (P): HA 5.028 5.028 5.203 -0.175 RESID 104 (P): C 175.500 175.500 175.892 -0.392 RESID 104 (P): CA 63.860 63.860 62.883 0.977 RESID 104 (P): CB 32.600 32.600 32.558 0.042 RESID 105 (A): N 124.530 124.530 121.957 2.573 RESID 105 (A): HA 4.798 4.798 3.898 0.900 RESID 105 (A): C 174.470 174.470 174.483 -0.013 RESID 105 (A): CA 50.880 50.880 50.762 0.118 RESID 105 (A): CB 23.400 23.400 22.159 1.241 RESID 105 (A): H 9.121 9.121 8.754 0.367 RESID 106 (K): N 117.940 117.940 120.587 -2.647 RESID 106 (K): HA 5.217 5.217 5.128 0.089 RESID 106 (K): C 176.420 176.420 176.289 0.131 RESID 106 (K): CA 54.000 54.000 54.053 -0.053 RESID 106 (K): CB 36.080 36.080 35.405 0.675 RESID 106 (K): H 8.064 8.064 8.431 -0.367 RESID 107 (V): N 123.950 123.950 127.389 -3.439 RESID 107 (V): HA 3.956 3.956 3.962 -0.006 RESID 107 (V): C 177.040 177.040 176.656 0.384 RESID 107 (V): CA 64.060 64.060 63.886 0.174 RESID 107 (V): CB 31.930 31.930 31.964 -0.034 RESID 107 (V): H 8.264 8.264 8.903 -0.639 RESID 108 (T): N 121.600 121.600 117.632 3.968 RESID 108 (T): HA 4.680 4.680 4.522 0.158 RESID 108 (T): C 175.270 175.270 174.590 0.680 RESID 108 (T): CA 62.180 62.180 61.333 0.847 RESID 108 (T): CB 68.940 68.940 70.368 -1.429 RESID 108 (T): H 9.633 9.633 8.995 0.638 RESID 109 (A): N 123.390 123.390 124.310 -0.920 RESID 109 (A): HA 4.439 4.439 4.600 -0.161 RESID 109 (A): C 174.910 174.910 174.943 -0.033 RESID 109 (A): CA 53.410 53.410 51.751 1.659 RESID 109 (A): CB 22.215 22.215 21.634 0.581 RESID 109 (A): H 8.058 8.058 7.889 0.169 RESID 110 (V): N 123.310 123.310 118.925 4.385 RESID 110 (V): HA 4.100 4.100 4.029 0.071 RESID 110 (V): C 175.510 175.510 174.366 1.144 RESID 110 (V): CA 62.680 62.680 60.953 1.727 RESID 110 (V): CB 32.730 32.730 35.033 -2.303 RESID 110 (V): H 8.541 8.541 8.224 0.317 RESID 111 (N): N 123.230 123.230 124.481 -1.251 RESID 111 (N): HA 4.937 4.937 4.945 -0.008 RESID 111 (N): CA 53.095 53.095 51.937 1.158 RESID 111 (N): CB 39.550 39.550 40.468 -0.918 RESID 111 (N): H 7.957 7.957 8.685 -0.728 RESID 112 (K): HA 4.184 4.184 3.928 0.256 RESID 112 (K): C 176.120 176.120 177.081 -0.961 RESID 112 (K): CA 58.310 58.310 58.229 0.081 RESID 112 (K): CB 31.910 31.910 32.267 -0.357 RESID 113 (D): N 117.410 117.410 116.673 0.737 RESID 113 (D): HA 4.532 4.532 4.454 0.078 RESID 113 (D): C 177.040 177.040 177.145 -0.105 RESID 113 (D): CA 52.887 52.887 55.032 -2.145 RESID 113 (D): CB 39.990 39.990 41.124 -1.134 RESID 113 (D): H 7.867 7.867 8.090 -0.223 RESID 114 (G): N 107.300 107.300 105.931 1.369 RESID 114 (G): C 174.640 174.640 173.480 1.160 RESID 114 (G): CA 45.790 45.790 44.877 0.913 RESID 114 (G): H 7.944 7.944 8.088 -0.144 RESID 115 (T): N 108.940 108.940 112.136 -3.196 RESID 115 (T): HA 4.824 4.824 5.395 -0.571 RESID 115 (T): C 173.650 173.650 172.199 1.451 RESID 115 (T): CA 60.640 60.640 60.022 0.618 RESID 115 (T): CB 72.740 72.740 72.326 0.414 RESID 115 (T): H 7.381 7.381 7.855 -0.474 RESID 116 (Y): N 116.170 116.170 117.644 -1.474 RESID 116 (Y): HA 5.175 5.175 4.910 0.265 RESID 116 (Y): C 175.890 175.890 174.291 1.599 RESID 116 (Y): CA 57.010 57.010 57.713 -0.703 RESID 116 (Y): CB 42.170 42.170 43.659 -1.489 RESID 116 (Y): H 9.058 9.058 9.335 -0.277 RESID 117 (T): N 120.780 120.780 118.256 2.524 RESID 117 (T): HA 5.116 5.116 5.385 -0.269 RESID 117 (T): C 173.990 173.990 173.491 0.499 RESID 117 (T): CA 63.060 63.060 61.459 1.601 RESID 117 (T): CB 69.255 69.255 70.869 -1.614 RESID 117 (T): H 9.035 9.035 8.963 0.072 RESID 118 (V): N 120.000 120.000 118.312 1.688 RESID 118 (V): HA 5.249 5.249 5.100 0.149 RESID 118 (V): C 172.390 172.390 173.116 -0.726 RESID 118 (V): CA 57.740 57.740 59.237 -1.497 RESID 118 (V): CB 34.930 34.930 35.691 -0.761 RESID 118 (V): H 9.183 9.183 9.010 0.173 RESID 119 (K): N 121.000 121.000 121.645 -0.645 RESID 119 (K): HA 5.062 5.062 5.245 -0.183 RESID 119 (K): C 178.050 178.050 174.923 3.127 RESID 119 (K): CA 54.210 54.210 54.180 0.030 RESID 119 (K): CB 34.920 34.920 36.258 -1.338 RESID 119 (K): H 8.802 8.802 8.794 0.008 RESID 120 (F): N 127.480 127.480 124.634 2.846 RESID 120 (F): HA 4.746 4.746 4.397 0.349 RESID 120 (F): C 178.110 178.110 176.631 1.479 RESID 120 (F): CA 59.610 59.610 56.791 2.819 RESID 120 (F): CB 42.040 42.040 40.610 1.430 RESID 120 (F): H 9.634 9.634 9.265 0.369 RESID 121 (Y): N 119.600 119.600 122.393 -2.793 RESID 121 (Y): HA 4.404 4.404 4.219 0.185 RESID 121 (Y): C 174.890 174.890 176.527 -1.637 RESID 121 (Y): CA 59.912 59.912 60.408 -0.496 RESID 121 (Y): CB 37.440 37.440 37.849 -0.409 RESID 121 (Y): H 8.679 8.679 8.190 0.489 RESID 122 (D): N 117.780 117.780 118.072 -0.292 RESID 122 (D): HA 4.313 4.313 4.554 -0.241 RESID 122 (D): C 176.810 176.810 177.123 -0.313 RESID 122 (D): CA 52.670 52.670 54.616 -1.946 RESID 122 (D): CB 38.710 38.710 41.486 -2.776 RESID 122 (D): H 7.128 7.128 7.878 -0.750 RESID 123 (G): N 108.200 108.200 107.172 1.028 RESID 123 (G): C 173.670 173.670 173.753 -0.083 RESID 123 (G): CA 45.250 45.250 45.051 0.199 RESID 123 (G): H 8.242 8.242 7.942 0.300 RESID 124 (V): N 121.320 121.320 119.777 1.543 RESID 124 (V): HA 3.843 3.843 4.542 -0.699 RESID 124 (V): C 174.610 174.610 174.583 0.027 RESID 124 (V): CA 63.970 63.970 61.335 2.635 RESID 124 (V): CB 32.240 32.240 35.861 -3.621 RESID 124 (V): H 6.877 6.877 7.774 -0.897 RESID 125 (V): N 129.030 129.030 125.576 3.454 RESID 125 (V): HA 5.269 5.269 5.215 0.054 RESID 125 (V): C 176.640 176.640 175.040 1.600 RESID 125 (V): CA 61.080 61.080 60.955 0.125 RESID 125 (V): CB 33.420 33.420 35.127 -1.708 RESID 125 (V): H 8.529 8.529 8.509 0.020 RESID 126 (Q): N 125.880 125.880 125.138 0.742 RESID 126 (Q): HA 4.837 4.837 4.872 -0.035 RESID 126 (Q): C 173.960 173.960 174.374 -0.414 RESID 126 (Q): CA 54.640 54.640 54.417 0.223 RESID 126 (Q): CB 34.680 34.680 32.620 2.060 RESID 126 (Q): H 8.989 8.989 9.124 -0.135 RESID 127 (T): N 121.970 121.970 119.193 2.777 RESID 127 (T): HA 5.347 5.347 5.409 -0.062 RESID 127 (T): C 174.500 174.500 174.394 0.106 RESID 127 (T): CA 62.730 62.730 62.002 0.728 RESID 127 (T): CB 69.540 69.540 69.679 -0.139 RESID 127 (T): H 8.912 8.912 8.586 0.326 RESID 128 (V): N 121.810 121.810 119.373 2.437 RESID 128 (V): HA 5.002 5.002 5.020 -0.018 RESID 128 (V): C 174.840 174.840 174.150 0.690 RESID 128 (V): CA 59.050 59.050 59.475 -0.425 RESID 128 (V): CB 35.840 35.840 35.270 0.570 RESID 128 (V): H 9.513 9.513 9.202 0.311 RESID 129 (K): N 121.050 121.050 118.953 2.097 RESID 129 (K): HA 4.436 4.436 4.909 -0.473 RESID 129 (K): C 178.110 178.110 178.229 -0.119 RESID 129 (K): CA 57.110 57.110 55.206 1.904 RESID 129 (K): CB 34.170 34.170 33.972 0.197 RESID 129 (K): H 9.021 9.021 8.815 0.206 RESID 130 (H): N 119.600 119.600 120.979 -1.379 RESID 130 (H): HA 4.476 4.476 4.450 0.026 RESID 130 (H): C 176.820 176.820 177.607 -0.787 RESID 130 (H): CA 60.350 60.350 59.571 0.779 RESID 130 (H): CB 30.460 30.460 30.215 0.245 RESID 130 (H): H 8.679 8.679 8.748 -0.069 RESID 131 (I): N 109.320 109.320 113.320 -4.000 RESID 131 (I): HA 4.260 4.260 3.687 0.573 RESID 131 (I): C 176.350 176.350 175.797 0.553 RESID 131 (I): CA 62.710 62.710 62.833 -0.123 RESID 131 (I): CB 38.060 38.060 36.976 1.084 RESID 131 (I): H 6.790 6.790 8.248 -1.458 RESID 132 (H): N 121.710 121.710 115.870 5.840 RESID 132 (H): HA 4.972 4.972 4.768 0.204 RESID 132 (H): C 172.680 172.680 174.228 -1.548 RESID 132 (H): CA 55.110 55.110 56.042 -0.932 RESID 132 (H): CB 31.830 31.830 31.419 0.411 RESID 132 (H): H 8.064 8.064 7.630 0.434 RESID 133 (V): N 118.360 118.360 117.114 1.246 RESID 133 (V): HA 5.004 5.004 5.134 -0.130 RESID 133 (V): C 173.990 173.990 174.171 -0.181 RESID 133 (V): CA 61.300 61.300 60.392 0.908 RESID 133 (V): CB 34.050 34.050 34.643 -0.593 RESID 133 (V): H 7.614 7.614 7.487 0.127 RESID 134 (K): N 123.720 123.720 120.696 3.024 RESID 134 (K): HA 4.820 4.820 4.720 0.100 RESID 134 (K): C 173.820 173.820 174.465 -0.645 RESID 134 (K): CA 54.220 54.220 53.535 0.685 RESID 134 (K): CB 36.630 36.630 35.669 0.961 RESID 134 (K): H 9.207 9.207 8.963 0.244 RESID 135 (A): N 121.610 121.610 120.996 0.614 RESID 135 (A): HA 4.436 4.436 3.869 0.567 RESID 135 (A): C 177.670 177.670 177.455 0.215 RESID 135 (A): CA 52.200 52.200 52.263 -0.063 RESID 135 (A): CB 19.110 19.110 18.675 0.435 RESID 135 (A): H 8.560 8.560 8.335 0.225 RESID 136 (F): N 120.080 120.080 119.721 0.359 RESID 136 (F): HA 4.263 4.263 4.082 0.181 RESID 136 (F): C 175.380 175.380 175.579 -0.199 RESID 136 (F): CA 58.860 58.860 59.798 -0.938 RESID 136 (F): CB 40.150 40.150 39.394 0.756 RESID 136 (F): H 8.680 8.680 8.211 0.469 RESID 137 (S): N 117.820 117.820 113.605 4.215 RESID 137 (S): HA 4.367 4.367 4.238 0.129 RESID 137 (S): CA 57.350 57.350 58.612 -1.262 RESID 137 (S): CB 64.220 64.220 62.703 1.517 RESID 137 (S): H 7.298 7.298 7.358 -0.060 RESID 138 (K): HA 4.178 4.178 3.658 0.520 RESID 138 (K): C 176.260 176.260 177.472 -1.212 RESID 138 (K): CA 56.740 56.740 58.703 -1.963 RESID 138 (K): CB 32.800 32.800 32.147 0.653 RESID 139 (D): N 120.500 120.500 118.567 1.933 RESID 139 (D): HA 4.525 4.525 4.338 0.187 RESID 139 (D): CA 54.640 54.640 55.969 -1.329 RESID 139 (D): CB 40.980 40.980 41.172 -0.192 RESID 139 (D): H 8.245 8.245 8.434 -0.189 RESID 140 (Q): N 120.290 120.290 114.922 5.368 RESID 140 (Q): HA 4.247 4.247 4.433 -0.186 RESID 140 (Q): CA 56.060 56.060 54.887 1.173 RESID 140 (Q): CB 29.390 29.390 32.288 -2.898 RESID 140 (Q): H 8.212 8.212 7.549 0.663 RESID 141 (N): N 121.710 121.710 119.036 2.674 RESID 141 (N): HA 4.721 4.721 4.685 0.036 RESID 141 (N): CA 53.079 53.079 53.591 -0.512 RESID 141 (N): CB 38.910 38.910 39.529 -0.619 RESID 141 (N): H 8.064 8.064 8.587 -0.523 RESID 142 (I): N 120.890 120.890 119.995 0.895 RESID 142 (I): HA 4.172 4.172 4.649 -0.477 RESID 142 (I): C 176.330 176.330 175.434 0.896 RESID 142 (I): CA 61.350 61.350 60.790 0.560 RESID 142 (I): CB 38.575 38.575 38.336 0.239 RESID 142 (I): H 8.010 8.010 8.784 -0.774 RESID 143 (V): N 123.520 123.520 121.296 2.224 RESID 143 (V): HA 4.108 4.108 4.381 -0.273 RESID 143 (V): C 176.740 176.740 176.432 0.308 RESID 143 (V): CA 62.710 62.710 63.446 -0.736 RESID 143 (V): CB 32.570 32.570 34.414 -1.844 RESID 143 (V): H 8.157 8.157 8.873 -0.716 RESID 144 (G): N 112.060 112.060 108.870 3.190 RESID 144 (G): C 173.940 173.940 173.632 0.308 RESID 144 (G): CA 45.480 45.480 45.721 -0.241 RESID 144 (G): H 8.408 8.408 8.535 -0.127 RESID 145 (N): N 118.830 118.830 116.662 2.168 RESID 145 (N): HA 4.716 4.716 4.785 -0.069 RESID 145 (N): C 175.220 175.220 173.589 1.631 RESID 145 (N): CA 53.160 53.160 52.441 0.719 RESID 145 (N): CB 39.000 39.000 41.429 -2.429 RESID 145 (N): H 8.305 8.305 7.422 0.883 RESID 146 (A): N 124.400 124.400 123.552 0.848 RESID 146 (A): HA 4.340 4.340 4.513 -0.173 RESID 146 (A): C 177.870 177.870 177.551 0.319 RESID 146 (A): CA 53.020 53.020 52.333 0.687 RESID 146 (A): CB 19.090 19.090 19.358 -0.268 RESID 146 (A): H 8.341 8.341 8.727 -0.386 RESID 364 (A): N 124.540 124.540 124.237 0.303 RESID 364 (A): HA 4.264 4.264 4.406 -0.142 RESID 364 (A): CA 52.655 52.655 51.863 0.792 RESID 364 (A): CB 19.130 19.130 20.875 -1.745 RESID 364 (A): H 8.267 8.267 8.468 -0.201 RESID 365 (H): HA 4.824 4.824 4.542 0.282 RESID 365 (H): H 8.447 8.447 8.003 0.444 RESID 366 (S): N 117.450 117.450 114.709 2.741 RESID 366 (S): HA 4.460 4.460 4.234 0.226 RESID 366 (S): CA 58.330 58.330 59.143 -0.813 RESID 366 (S): CB 64.030 64.030 62.076 1.954 RESID 366 (S): H 8.287 8.287 8.761 -0.474 RESID 367 (S): N 117.450 117.450 115.171 2.279 RESID 367 (S): HA 4.460 4.460 4.425 0.035 RESID 367 (S): CA 58.330 58.330 57.740 0.590 RESID 367 (S): CB 64.030 64.030 64.056 -0.026 RESID 367 (S): H 8.287 8.287 7.967 0.320 RESID 372 (K): N 123.390 123.390 123.115 0.275 RESID 372 (K): HA 4.348 4.348 4.187 0.161 RESID 372 (K): CA 56.640 56.640 57.190 -0.550 RESID 372 (K): CB 33.150 33.150 32.411 0.739 RESID 372 (K): H 8.416 8.416 8.512 -0.096 RESID 373 (K): N 123.390 123.390 119.009 4.381 RESID 373 (K): HA 4.348 4.348 4.028 0.320 RESID 373 (K): CA 56.286 56.286 56.436 -0.150 RESID 373 (K): CB 33.150 33.150 32.688 0.463 RESID 373 (K): H 8.416 8.416 7.916 0.500 N HA C CA CB H RESID 86 (E): 1.495 -0.308 0.527 1.603 -1.013 -1.006 RESID 87 (F): 2.013 0.758 -0.319 -1.964 4.731 -0.276 RESID 88 (Q): 1.270 0.151 -1.024 -1.215 1.834 0.704 RESID 89 (I): -1.888 -0.209 0.658 -0.255 -0.121 0.047 RESID 90 (N): 1.814 -0.147 -0.859 0.229 0.278 0.397 RESID 91 (E): 2.870 -0.417 0.659 2.765 -0.227 0.377 RESID 92 (Q): 5.907 -0.050 -1.238 -1.856 -0.252 -0.063 RESID 93 (V): 4.241 0.150 0.739 -0.951 0.610 -0.037 RESID 94 (L): -2.372 -0.340 -0.258 0.261 0.830 -0.048 RESID 95 (A): -3.074 0.272 -0.456 -0.429 0.197 -0.139 RESID 96 (S): -3.197 0.005 0.167 -1.949 0.927 -0.346 RESID 97 (W): -4.769 1.104 -0.316 -2.008 0.962 -0.189 RESID 98 (S): 0.248 0.018 -1.375 -1.181 -0.483 -1.402 RESID 99 (D): 1.655 0.205 -0.327 -2.339 -1.094 0.156 RESID 100 (S): -0.691 -0.531 -0.295 1.716 -1.495 -0.221 RESID 101 (R): -0.025 0.003 -0.520 0.375 0.099 -0.100 RESID 102 (F): -0.759 0.149 -0.440 -1.384 2.207 0.429 RESID 103 (Y): -2.404 -0.003 ----- -0.176 -0.361 0.008 RESID 104 (P): ----- -0.175 -0.392 0.977 0.042 ----- RESID 105 (A): 2.573 0.900 -0.013 0.118 1.241 0.367 RESID 106 (K): -2.647 0.089 0.131 -0.053 0.675 -0.367 RESID 107 (V): -3.439 -0.006 0.384 0.174 -0.034 -0.639 RESID 108 (T): 3.968 0.158 0.680 0.847 -1.429 0.638 RESID 109 (A): -0.920 -0.161 -0.033 1.659 0.581 0.169 RESID 110 (V): 4.385 0.071 1.144 1.727 -2.303 0.317 RESID 111 (N): -1.251 -0.008 ----- 1.158 -0.918 -0.728 RESID 112 (K): ----- 0.256 -0.961 0.081 -0.357 ----- RESID 113 (D): 0.737 0.078 -0.105 -2.145 -1.134 -0.223 RESID 114 (G): 1.369 ----- 1.160 0.913 ----- -0.144 RESID 115 (T): -3.196 -0.571 1.451 0.618 0.414 -0.474 RESID 116 (Y): -1.474 0.265 1.599 -0.703 -1.489 -0.277 RESID 117 (T): 2.524 -0.269 0.499 1.601 -1.614 0.072 RESID 118 (V): 1.688 0.149 -0.726 -1.497 -0.761 0.173 RESID 119 (K): -0.645 -0.183 3.127 0.030 -1.338 0.008 RESID 120 (F): 2.846 0.349 1.479 2.819 1.430 0.369 RESID 121 (Y): -2.793 0.185 -1.637 -0.496 -0.409 0.489 RESID 122 (D): -0.292 -0.241 -0.313 -1.946 -2.776 -0.750 RESID 123 (G): 1.028 ----- -0.083 0.199 ----- 0.300 RESID 124 (V): 1.543 -0.699 0.027 2.635 -3.621 -0.897 RESID 125 (V): 3.454 0.054 1.600 0.125 -1.708 0.020 RESID 126 (Q): 0.742 -0.035 -0.414 0.223 2.060 -0.135 RESID 127 (T): 2.777 -0.062 0.106 0.728 -0.139 0.326 RESID 128 (V): 2.437 -0.018 0.690 -0.425 0.570 0.311 RESID 129 (K): 2.097 -0.473 -0.119 1.904 0.197 0.206 RESID 130 (H): -1.379 0.026 -0.787 0.779 0.245 -0.069 RESID 131 (I): -4.000 0.573 0.553 -0.123 1.084 -1.458 RESID 132 (H): 5.840 0.204 -1.548 -0.932 0.411 0.434 RESID 133 (V): 1.246 -0.130 -0.181 0.908 -0.593 0.127 RESID 134 (K): 3.024 0.100 -0.645 0.685 0.961 0.244 RESID 135 (A): 0.614 0.567 0.215 -0.063 0.435 0.225 RESID 136 (F): 0.359 0.181 -0.199 -0.938 0.756 0.469 RESID 137 (S): 4.215 0.129 ----- -1.262 1.517 -0.060 RESID 138 (K): ----- 0.520 -1.212 -1.963 0.653 ----- RESID 139 (D): 1.933 0.187 ----- -1.329 -0.192 -0.189 RESID 140 (Q): 5.368 -0.186 ----- 1.173 -2.898 0.663 RESID 141 (N): 2.674 0.036 ----- -0.512 -0.619 -0.523 RESID 142 (I): 0.895 -0.477 0.896 0.560 0.239 -0.774 RESID 143 (V): 2.224 -0.273 0.308 -0.736 -1.844 -0.716 RESID 144 (G): 3.190 ----- 0.308 -0.241 ----- -0.127 RESID 145 (N): 2.168 -0.069 1.631 0.719 -2.429 0.883 RESID 146 (A): 0.848 -0.173 0.319 0.687 -0.268 -0.386 RESID 364 (A): 0.303 -0.142 ----- 0.792 -1.745 -0.201 RESID 365 (H): ----- 0.282 ----- ----- ----- 0.444 RESID 366 (S): 2.741 0.226 ----- -0.813 1.954 -0.474 RESID 367 (S): 2.279 0.035 ----- 0.590 -0.026 0.320 RESID 372 (K): 0.275 0.161 ----- -0.550 0.739 -0.096 RESID 373 (K): 4.381 0.320 ----- -0.150 0.463 0.500 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 63 Average Difference: -0.937 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 71 Average Difference: -0.052 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 56 Average Difference: -0.093 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 67 Average Difference: 0.003 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 64 Average Difference: 0.117 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 64 Average Difference: 0.052 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.315 0.121 RESID 85 (S): C 173.840 173.840 172.581 1.259 RESID 85 (S): CA 58.100 58.100 57.853 0.247 RESID 85 (S): CB 64.010 64.010 64.029 -0.019 RESID 86 (E): N 122.440 122.440 120.041 2.399 RESID 86 (E): HA 4.051 4.051 4.174 -0.123 RESID 86 (E): C 175.710 175.710 174.581 1.129 RESID 86 (E): CA 57.119 57.119 55.248 1.871 RESID 86 (E): CB 30.746 30.746 32.796 -2.050 RESID 86 (E): H 8.107 8.107 7.562 0.545 RESID 87 (F): N 118.700 118.700 121.615 -2.915 RESID 87 (F): HA 4.873 4.873 4.893 -0.020 RESID 87 (F): C 174.600 174.600 174.931 -0.331 RESID 87 (F): CA 57.125 57.125 57.117 0.008 RESID 87 (F): CB 40.769 40.769 40.735 0.034 RESID 87 (F): H 7.598 7.598 8.539 -0.941 RESID 88 (Q): N 118.630 118.630 119.921 -1.291 RESID 88 (Q): HA 4.678 4.678 4.646 0.032 RESID 88 (Q): C 175.670 175.670 174.714 0.956 RESID 88 (Q): CA 53.455 53.455 53.554 -0.099 RESID 88 (Q): CB 31.900 31.900 31.361 0.539 RESID 88 (Q): H 8.906 8.906 8.480 0.426 RESID 89 (I): N 118.880 118.880 121.029 -2.149 RESID 89 (I): HA 3.396 3.396 3.608 -0.212 RESID 89 (I): C 177.130 177.130 176.277 0.853 RESID 89 (I): CA 63.692 63.692 63.865 -0.173 RESID 89 (I): CB 37.430 37.430 37.413 0.017 RESID 89 (I): H 8.384 8.384 8.369 0.015 RESID 90 (N): N 119.090 119.090 119.049 0.041 RESID 90 (N): HA 4.244 4.244 4.392 -0.148 RESID 90 (N): C 173.870 173.870 173.958 -0.088 RESID 90 (N): CA 55.690 55.690 54.757 0.933 RESID 90 (N): CB 37.400 37.400 37.155 0.245 RESID 90 (N): H 9.136 9.136 8.932 0.204 RESID 91 (E): N 122.200 122.200 118.210 3.990 RESID 91 (E): HA 4.204 4.204 4.681 -0.477 RESID 91 (E): C 176.040 176.040 174.950 1.090 RESID 91 (E): CA 57.700 57.700 54.306 3.394 RESID 91 (E): CB 31.380 31.380 32.807 -1.427 RESID 91 (E): H 8.157 8.157 7.732 0.425 RESID 92 (Q): N 124.360 124.360 121.267 3.093 RESID 92 (Q): HA 4.834 4.834 5.041 -0.207 RESID 92 (Q): C 174.920 174.920 175.983 -1.063 RESID 92 (Q): CA 55.726 55.726 56.423 -0.697 RESID 92 (Q): CB 28.992 28.992 29.447 -0.455 RESID 92 (Q): H 8.605 8.605 8.767 -0.162 RESID 93 (V): N 118.540 118.540 115.230 3.310 RESID 93 (V): HA 4.703 4.703 4.282 0.421 RESID 93 (V): C 174.780 174.780 173.690 1.090 RESID 93 (V): CA 59.533 59.533 59.601 -0.068 RESID 93 (V): CB 35.987 35.987 35.018 0.969 RESID 93 (V): H 8.997 8.997 8.907 0.090 RESID 94 (L): N 118.610 118.610 120.243 -1.633 RESID 94 (L): HA 5.002 5.002 5.094 -0.092 RESID 94 (L): C 175.290 175.290 175.282 0.008 RESID 94 (L): CA 53.858 53.858 53.418 0.440 RESID 94 (L): CB 44.658 44.658 43.698 0.960 RESID 94 (L): H 8.618 8.618 8.478 0.140 RESID 95 (A): N 122.870 122.870 125.825 -2.955 RESID 95 (A): HA 5.865 5.865 5.555 0.310 RESID 95 (A): C 176.220 176.220 176.641 -0.421 RESID 95 (A): CA 49.950 49.950 50.426 -0.476 RESID 95 (A): CB 23.140 23.140 22.822 0.318 RESID 95 (A): H 9.335 9.335 9.377 -0.042 RESID 96 (S): N 117.200 117.200 120.706 -3.506 RESID 96 (S): HA 4.520 4.520 4.452 0.068 RESID 96 (S): C 174.250 174.250 174.075 0.175 RESID 96 (S): CA 57.245 57.245 59.069 -1.824 RESID 96 (S): CB 63.974 63.974 63.031 0.943 RESID 96 (S): H 8.513 8.513 8.790 -0.277 RESID 97 (W): N 125.340 125.340 130.148 -4.808 RESID 97 (W): HA 5.237 5.237 4.346 0.891 RESID 97 (W): C 176.630 176.630 176.986 -0.356 RESID 97 (W): CA 54.890 54.890 56.956 -2.066 RESID 97 (W): CB 31.020 31.020 30.080 0.940 RESID 97 (W): H 8.621 8.621 8.730 -0.109 RESID 98 (S): N 118.120 118.120 118.457 -0.337 RESID 98 (S): HA 3.912 3.912 3.945 -0.033 RESID 98 (S): C 173.650 173.650 175.189 -1.539 RESID 98 (S): CA 59.400 59.400 60.628 -1.228 RESID 98 (S): CB 62.330 62.330 62.874 -0.544 RESID 98 (S): H 6.530 6.530 8.130 -1.600 RESID 99 (D): N 119.980 119.980 118.607 1.373 RESID 99 (D): HA 4.440 4.440 4.208 0.232 RESID 99 (D): C 176.200 176.200 176.667 -0.467 RESID 99 (D): CA 53.420 53.420 55.975 -2.555 RESID 99 (D): CB 40.190 40.190 41.366 -1.176 RESID 99 (D): H 7.834 7.834 7.555 0.279 RESID 100 (S): N 110.670 110.670 109.165 1.505 RESID 100 (S): HA 3.923 3.923 4.433 -0.510 RESID 100 (S): C 173.090 173.090 173.621 -0.531 RESID 100 (S): CA 60.410 60.410 59.009 1.401 RESID 100 (S): CB 62.350 62.350 64.392 -2.042 RESID 100 (S): H 8.127 8.127 8.330 -0.203 RESID 101 (R): N 120.850 120.850 120.476 0.374 RESID 101 (R): HA 4.471 4.471 4.377 0.094 RESID 101 (R): C 174.190 174.190 174.570 -0.380 RESID 101 (R): CA 55.010 55.010 54.673 0.337 RESID 101 (R): CB 31.000 31.000 30.860 0.140 RESID 101 (R): H 8.097 8.097 8.024 0.073 RESID 102 (F): N 118.370 118.370 119.312 -0.942 RESID 102 (F): HA 4.833 4.833 4.619 0.214 RESID 102 (F): C 175.840 175.840 176.152 -0.312 RESID 102 (F): CA 57.740 57.740 59.208 -1.468 RESID 102 (F): CB 41.020 41.020 38.732 2.288 RESID 102 (F): H 8.400 8.400 7.937 0.463 RESID 103 (Y): N 119.450 119.450 121.402 -1.952 RESID 103 (Y): HA 5.140 5.140 5.310 -0.170 RESID 103 (Y): CA 55.710 55.710 55.442 0.268 RESID 103 (Y): CB 41.660 41.660 42.206 -0.546 RESID 103 (Y): H 9.263 9.263 9.059 0.204 RESID 104 (P): HA 5.028 5.028 4.868 0.160 RESID 104 (P): C 175.500 175.500 175.758 -0.258 RESID 104 (P): CA 63.860 63.860 62.672 1.188 RESID 104 (P): CB 32.600 32.600 32.274 0.326 RESID 105 (A): N 124.530 124.530 121.945 2.585 RESID 105 (A): HA 4.798 4.798 3.951 0.847 RESID 105 (A): C 174.470 174.470 174.511 -0.041 RESID 105 (A): CA 50.880 50.880 50.703 0.178 RESID 105 (A): CB 23.400 23.400 22.455 0.945 RESID 105 (A): H 9.121 9.121 8.563 0.558 RESID 106 (K): N 117.940 117.940 120.502 -2.562 RESID 106 (K): HA 5.217 5.217 4.906 0.311 RESID 106 (K): C 176.420 176.420 176.064 0.356 RESID 106 (K): CA 54.000 54.000 54.421 -0.421 RESID 106 (K): CB 36.080 36.080 35.000 1.080 RESID 106 (K): H 8.064 8.064 8.423 -0.359 RESID 107 (V): N 123.950 123.950 127.315 -3.365 RESID 107 (V): HA 3.956 3.956 4.053 -0.097 RESID 107 (V): C 177.040 177.040 176.954 0.086 RESID 107 (V): CA 64.060 64.060 63.798 0.261 RESID 107 (V): CB 31.930 31.930 31.246 0.684 RESID 107 (V): H 8.264 8.264 8.852 -0.588 RESID 108 (T): N 121.600 121.600 117.424 4.176 RESID 108 (T): HA 4.680 4.680 4.514 0.166 RESID 108 (T): C 175.270 175.270 174.478 0.792 RESID 108 (T): CA 62.180 62.180 61.398 0.782 RESID 108 (T): CB 68.940 68.940 70.421 -1.481 RESID 108 (T): H 9.633 9.633 9.003 0.630 RESID 109 (A): N 123.390 123.390 124.162 -0.772 RESID 109 (A): HA 4.439 4.439 4.630 -0.191 RESID 109 (A): C 174.910 174.910 174.887 0.023 RESID 109 (A): CA 53.410 53.410 51.569 1.841 RESID 109 (A): CB 22.215 22.215 21.795 0.420 RESID 109 (A): H 8.058 8.058 7.849 0.209 RESID 110 (V): N 123.310 123.310 118.644 4.666 RESID 110 (V): HA 4.100 4.100 3.918 0.182 RESID 110 (V): C 175.510 175.510 174.308 1.202 RESID 110 (V): CA 62.680 62.680 60.956 1.724 RESID 110 (V): CB 32.730 32.730 34.961 -2.231 RESID 110 (V): H 8.541 8.541 8.216 0.325 RESID 111 (N): N 123.230 123.230 123.716 -0.486 RESID 111 (N): HA 4.937 4.937 4.987 -0.050 RESID 111 (N): CA 53.095 53.095 52.167 0.928 RESID 111 (N): CB 39.550 39.550 40.136 -0.586 RESID 111 (N): H 7.957 7.957 8.533 -0.576 RESID 112 (K): HA 4.184 4.184 3.898 0.286 RESID 112 (K): C 176.120 176.120 177.011 -0.891 RESID 112 (K): CA 58.310 58.310 58.826 -0.516 RESID 112 (K): CB 31.910 31.910 32.391 -0.481 RESID 113 (D): N 117.410 117.410 116.776 0.634 RESID 113 (D): HA 4.532 4.532 4.423 0.109 RESID 113 (D): C 177.040 177.040 177.071 -0.031 RESID 113 (D): CA 52.887 52.887 55.214 -2.327 RESID 113 (D): CB 39.990 39.990 41.063 -1.073 RESID 113 (D): H 7.867 7.867 8.086 -0.219 RESID 114 (G): N 107.300 107.300 105.524 1.776 RESID 114 (G): C 174.640 174.640 173.368 1.272 RESID 114 (G): CA 45.790 45.790 44.907 0.883 RESID 114 (G): H 7.944 7.944 8.075 -0.131 RESID 115 (T): N 108.940 108.940 111.983 -3.043 RESID 115 (T): HA 4.824 4.824 5.413 -0.589 RESID 115 (T): C 173.650 173.650 172.258 1.392 RESID 115 (T): CA 60.640 60.640 59.774 0.866 RESID 115 (T): CB 72.740 72.740 72.239 0.501 RESID 115 (T): H 7.381 7.381 7.884 -0.503 RESID 116 (Y): N 116.170 116.170 117.882 -1.712 RESID 116 (Y): HA 5.175 5.175 4.931 0.244 RESID 116 (Y): C 175.890 175.890 174.176 1.714 RESID 116 (Y): CA 57.010 57.010 57.629 -0.619 RESID 116 (Y): CB 42.170 42.170 43.976 -1.806 RESID 116 (Y): H 9.058 9.058 9.317 -0.259 RESID 117 (T): N 120.780 120.780 118.509 2.271 RESID 117 (T): HA 5.116 5.116 5.426 -0.310 RESID 117 (T): C 173.990 173.990 173.218 0.772 RESID 117 (T): CA 63.060 63.060 61.056 2.004 RESID 117 (T): CB 69.255 69.255 71.040 -1.785 RESID 117 (T): H 9.035 9.035 8.943 0.092 RESID 118 (V): N 120.000 120.000 120.067 -0.067 RESID 118 (V): HA 5.249 5.249 5.102 0.147 RESID 118 (V): C 172.390 172.390 173.027 -0.637 RESID 118 (V): CA 57.740 57.740 59.554 -1.814 RESID 118 (V): CB 34.930 34.930 35.717 -0.787 RESID 118 (V): H 9.183 9.183 8.964 0.219 RESID 119 (K): N 121.000 121.000 121.365 -0.365 RESID 119 (K): HA 5.062 5.062 5.082 -0.020 RESID 119 (K): C 178.050 178.050 175.010 3.040 RESID 119 (K): CA 54.210 54.210 54.266 -0.056 RESID 119 (K): CB 34.920 34.920 35.905 -0.985 RESID 119 (K): H 8.802 8.802 8.703 0.099 RESID 120 (F): N 127.480 127.480 125.255 2.225 RESID 120 (F): HA 4.746 4.746 4.295 0.451 RESID 120 (F): C 178.110 178.110 176.913 1.197 RESID 120 (F): CA 59.610 59.610 57.240 2.370 RESID 120 (F): CB 42.040 42.040 40.017 2.023 RESID 120 (F): H 9.634 9.634 9.008 0.626 RESID 121 (Y): N 119.600 119.600 122.389 -2.789 RESID 121 (Y): HA 4.404 4.404 4.218 0.186 RESID 121 (Y): C 174.890 174.890 176.882 -1.992 RESID 121 (Y): CA 59.912 59.912 60.690 -0.777 RESID 121 (Y): CB 37.440 37.440 37.947 -0.507 RESID 121 (Y): H 8.679 8.679 8.176 0.503 RESID 122 (D): N 117.780 117.780 117.600 0.180 RESID 122 (D): HA 4.313 4.313 4.503 -0.190 RESID 122 (D): C 176.810 176.810 177.430 -0.620 RESID 122 (D): CA 52.670 52.670 54.970 -2.300 RESID 122 (D): CB 38.710 38.710 41.261 -2.551 RESID 122 (D): H 7.128 7.128 7.960 -0.832 RESID 123 (G): N 108.200 108.200 106.215 1.985 RESID 123 (G): C 173.670 173.670 174.240 -0.570 RESID 123 (G): CA 45.250 45.250 44.669 0.581 RESID 123 (G): H 8.242 8.242 8.095 0.147 RESID 124 (V): N 121.320 121.320 121.184 0.136 RESID 124 (V): HA 3.843 3.843 4.089 -0.246 RESID 124 (V): C 174.610 174.610 175.241 -0.631 RESID 124 (V): CA 63.970 63.970 63.083 0.887 RESID 124 (V): CB 32.240 32.240 32.830 -0.590 RESID 124 (V): H 6.877 6.877 7.837 -0.960 RESID 125 (V): N 129.030 129.030 124.540 4.490 RESID 125 (V): HA 5.269 5.269 5.112 0.158 RESID 125 (V): C 176.640 176.640 175.247 1.393 RESID 125 (V): CA 61.080 61.080 60.689 0.391 RESID 125 (V): CB 33.420 33.420 34.542 -1.122 RESID 125 (V): H 8.529 8.529 8.379 0.150 RESID 126 (Q): N 125.880 125.880 125.191 0.689 RESID 126 (Q): HA 4.837 4.837 4.851 -0.014 RESID 126 (Q): C 173.960 173.960 174.281 -0.321 RESID 126 (Q): CA 54.640 54.640 54.431 0.209 RESID 126 (Q): CB 34.680 34.680 32.384 2.296 RESID 126 (Q): H 8.989 8.989 9.009 -0.020 RESID 127 (T): N 121.970 121.970 119.121 2.849 RESID 127 (T): HA 5.347 5.347 5.436 -0.089 RESID 127 (T): C 174.500 174.500 174.200 0.300 RESID 127 (T): CA 62.730 62.730 61.704 1.026 RESID 127 (T): CB 69.540 69.540 69.785 -0.245 RESID 127 (T): H 8.912 8.912 8.491 0.421 RESID 128 (V): N 121.810 121.810 121.766 0.044 RESID 128 (V): HA 5.002 5.002 4.986 0.016 RESID 128 (V): C 174.840 174.840 174.051 0.789 RESID 128 (V): CA 59.050 59.050 59.748 -0.698 RESID 128 (V): CB 35.840 35.840 35.242 0.598 RESID 128 (V): H 9.513 9.513 9.192 0.321 RESID 129 (K): N 121.050 121.050 118.759 2.291 RESID 129 (K): HA 4.436 4.436 4.985 -0.549 RESID 129 (K): C 178.110 178.110 178.232 -0.122 RESID 129 (K): CA 57.110 57.110 54.930 2.180 RESID 129 (K): CB 34.170 34.170 34.036 0.134 RESID 129 (K): H 9.021 9.021 8.577 0.444 RESID 130 (H): N 119.600 119.600 120.738 -1.138 RESID 130 (H): HA 4.476 4.476 4.458 0.018 RESID 130 (H): C 176.820 176.820 177.674 -0.854 RESID 130 (H): CA 60.350 60.350 59.296 1.054 RESID 130 (H): CB 30.460 30.460 30.224 0.236 RESID 130 (H): H 8.679 8.679 8.628 0.051 RESID 131 (I): N 109.320 109.320 113.441 -4.121 RESID 131 (I): HA 4.260 4.260 3.670 0.590 RESID 131 (I): C 176.350 176.350 175.879 0.471 RESID 131 (I): CA 62.710 62.710 62.739 -0.029 RESID 131 (I): CB 38.060 38.060 36.807 1.253 RESID 131 (I): H 6.790 6.790 8.121 -1.331 RESID 132 (H): N 121.710 121.710 115.210 6.500 RESID 132 (H): HA 4.972 4.972 4.842 0.130 RESID 132 (H): C 172.680 172.680 174.053 -1.373 RESID 132 (H): CA 55.110 55.110 55.605 -0.494 RESID 132 (H): CB 31.830 31.830 32.231 -0.401 RESID 132 (H): H 8.064 8.064 7.755 0.309 RESID 133 (V): N 118.360 118.360 117.700 0.660 RESID 133 (V): HA 5.004 5.004 5.201 -0.197 RESID 133 (V): C 173.990 173.990 173.999 -0.009 RESID 133 (V): CA 61.300 61.300 60.697 0.604 RESID 133 (V): CB 34.050 34.050 34.944 -0.894 RESID 133 (V): H 7.614 7.614 7.473 0.141 RESID 134 (K): N 123.720 123.720 120.896 2.824 RESID 134 (K): HA 4.820 4.820 4.656 0.164 RESID 134 (K): C 173.820 173.820 174.540 -0.720 RESID 134 (K): CA 54.220 54.220 53.639 0.581 RESID 134 (K): CB 36.630 36.630 35.488 1.142 RESID 134 (K): H 9.207 9.207 8.870 0.337 RESID 135 (A): N 121.610 121.610 121.130 0.480 RESID 135 (A): HA 4.436 4.436 3.930 0.506 RESID 135 (A): C 177.670 177.670 177.311 0.359 RESID 135 (A): CA 52.200 52.200 52.499 -0.299 RESID 135 (A): CB 19.110 19.110 19.186 -0.076 RESID 135 (A): H 8.560 8.560 8.441 0.119 RESID 136 (F): N 120.080 120.080 119.256 0.824 RESID 136 (F): HA 4.263 4.263 3.987 0.276 RESID 136 (F): C 175.380 175.380 176.001 -0.621 RESID 136 (F): CA 58.860 58.860 58.290 0.570 RESID 136 (F): CB 40.150 40.150 38.702 1.448 RESID 136 (F): H 8.680 8.680 7.519 1.161 RESID 137 (S): N 117.820 117.820 113.756 4.064 RESID 137 (S): HA 4.367 4.367 4.379 -0.012 RESID 137 (S): CA 57.350 57.350 58.959 -1.609 RESID 137 (S): CB 64.220 64.220 63.546 0.674 RESID 137 (S): H 7.298 7.298 7.902 -0.604 RESID 138 (K): HA 4.178 4.178 3.884 0.294 RESID 138 (K): C 176.260 176.260 177.321 -1.061 RESID 138 (K): CA 56.740 56.740 58.829 -2.089 RESID 138 (K): CB 32.800 32.800 32.419 0.381 RESID 139 (D): N 120.500 120.500 117.133 3.367 RESID 139 (D): HA 4.525 4.525 4.552 -0.027 RESID 139 (D): CA 54.640 54.640 55.719 -1.079 RESID 139 (D): CB 40.980 40.980 41.458 -0.478 RESID 139 (D): H 8.245 8.245 8.553 -0.308 RESID 140 (Q): N 120.290 120.290 116.222 4.068 RESID 140 (Q): HA 4.247 4.247 4.544 -0.297 RESID 140 (Q): CA 56.060 56.060 54.143 1.917 RESID 140 (Q): CB 29.390 29.390 31.539 -2.149 RESID 140 (Q): H 8.212 8.212 7.886 0.326 RESID 141 (N): N 121.710 121.710 118.078 3.632 RESID 141 (N): HA 4.721 4.721 4.814 -0.093 RESID 141 (N): CA 53.079 53.079 53.147 -0.068 RESID 141 (N): CB 38.910 38.910 40.307 -1.397 RESID 141 (N): H 8.064 8.064 8.511 -0.447 RESID 142 (I): N 120.890 120.890 118.031 2.859 RESID 142 (I): HA 4.172 4.172 4.470 -0.298 RESID 142 (I): C 176.330 176.330 176.605 -0.275 RESID 142 (I): CA 61.350 61.350 61.201 0.149 RESID 142 (I): CB 38.575 38.575 39.142 -0.567 RESID 142 (I): H 8.010 8.010 8.915 -0.905 RESID 143 (V): N 123.520 123.520 116.909 6.611 RESID 143 (V): HA 4.108 4.108 4.466 -0.358 RESID 143 (V): C 176.740 176.740 177.785 -1.045 RESID 143 (V): CA 62.710 62.710 63.420 -0.711 RESID 143 (V): CB 32.570 32.570 32.511 0.059 RESID 143 (V): H 8.157 8.157 8.872 -0.715 RESID 144 (G): N 112.060 112.060 110.054 2.006 RESID 144 (G): C 173.940 173.940 174.477 -0.537 RESID 144 (G): CA 45.480 45.480 46.398 -0.918 RESID 144 (G): H 8.408 8.408 8.691 -0.283 RESID 145 (N): N 118.830 118.830 116.289 2.541 RESID 145 (N): HA 4.716 4.716 4.707 0.009 RESID 145 (N): C 175.220 175.220 173.277 1.943 RESID 145 (N): CA 53.160 53.160 52.498 0.662 RESID 145 (N): CB 39.000 39.000 40.635 -1.635 RESID 145 (N): H 8.305 8.305 7.405 0.900 RESID 146 (A): N 124.400 124.400 122.893 1.507 RESID 146 (A): HA 4.340 4.340 4.714 -0.374 RESID 146 (A): C 177.870 177.870 177.012 0.858 RESID 146 (A): CA 53.020 53.020 51.709 1.311 RESID 146 (A): CB 19.090 19.090 19.591 -0.501 RESID 146 (A): H 8.341 8.341 8.450 -0.109 RESID 364 (A): N 124.540 124.540 126.413 -1.873 RESID 364 (A): HA 4.264 4.264 4.786 -0.522 RESID 364 (A): CA 52.655 52.655 52.120 0.535 RESID 364 (A): CB 19.130 19.130 21.418 -2.288 RESID 364 (A): H 8.267 8.267 8.559 -0.292 RESID 365 (H): HA 4.824 4.824 5.041 -0.217 RESID 365 (H): H 8.447 8.447 8.227 0.220 RESID 366 (S): N 117.450 117.450 114.362 3.088 RESID 366 (S): HA 4.460 4.460 4.656 -0.196 RESID 366 (S): CA 58.330 58.330 57.129 1.201 RESID 366 (S): CB 64.030 64.030 66.034 -2.004 RESID 366 (S): H 8.287 8.287 8.265 0.022 RESID 367 (S): N 117.450 117.450 114.209 3.241 RESID 367 (S): HA 4.460 4.460 4.599 -0.139 RESID 367 (S): CA 58.330 58.330 58.374 -0.044 RESID 367 (S): CB 64.030 64.030 63.761 0.269 RESID 367 (S): H 8.287 8.287 8.461 -0.174 RESID 372 (K): N 123.390 123.390 123.486 -0.096 RESID 372 (K): HA 4.348 4.348 4.189 0.159 RESID 372 (K): CA 56.640 56.640 57.578 -0.938 RESID 372 (K): CB 33.150 33.150 32.434 0.717 RESID 372 (K): H 8.416 8.416 8.538 -0.122 RESID 373 (K): N 123.390 123.390 118.691 4.699 RESID 373 (K): HA 4.348 4.348 4.161 0.187 RESID 373 (K): CA 56.286 56.286 55.859 0.427 RESID 373 (K): CB 33.150 33.150 32.201 0.949 RESID 373 (K): H 8.416 8.416 7.890 0.526 N HA C CA CB H RESID 86 (E): 2.399 -0.123 1.129 1.871 -2.050 0.545 RESID 87 (F): -2.915 -0.020 -0.331 0.008 0.034 -0.941 RESID 88 (Q): -1.291 0.032 0.956 -0.099 0.539 0.426 RESID 89 (I): -2.149 -0.212 0.853 -0.173 0.017 0.015 RESID 90 (N): 0.041 -0.148 -0.088 0.933 0.245 0.204 RESID 91 (E): 3.990 -0.477 1.090 3.394 -1.427 0.425 RESID 92 (Q): 3.093 -0.207 -1.063 -0.697 -0.455 -0.162 RESID 93 (V): 3.310 0.421 1.090 -0.068 0.969 0.090 RESID 94 (L): -1.633 -0.092 0.008 0.440 0.960 0.140 RESID 95 (A): -2.955 0.310 -0.421 -0.476 0.318 -0.042 RESID 96 (S): -3.506 0.068 0.175 -1.824 0.943 -0.277 RESID 97 (W): -4.808 0.891 -0.356 -2.066 0.940 -0.109 RESID 98 (S): -0.337 -0.033 -1.539 -1.228 -0.544 -1.600 RESID 99 (D): 1.373 0.232 -0.467 -2.555 -1.176 0.279 RESID 100 (S): 1.505 -0.510 -0.531 1.401 -2.042 -0.203 RESID 101 (R): 0.374 0.094 -0.380 0.337 0.140 0.073 RESID 102 (F): -0.942 0.214 -0.312 -1.468 2.288 0.463 RESID 103 (Y): -1.952 -0.170 ----- 0.268 -0.546 0.204 RESID 104 (P): ----- 0.160 -0.258 1.188 0.326 ----- RESID 105 (A): 2.585 0.847 -0.041 0.178 0.945 0.558 RESID 106 (K): -2.562 0.311 0.356 -0.421 1.080 -0.359 RESID 107 (V): -3.365 -0.097 0.086 0.261 0.684 -0.588 RESID 108 (T): 4.176 0.166 0.792 0.782 -1.481 0.630 RESID 109 (A): -0.772 -0.191 0.023 1.841 0.420 0.209 RESID 110 (V): 4.666 0.182 1.202 1.724 -2.231 0.325 RESID 111 (N): -0.486 -0.050 ----- 0.928 -0.586 -0.576 RESID 112 (K): ----- 0.286 -0.891 -0.516 -0.481 ----- RESID 113 (D): 0.634 0.109 -0.031 -2.327 -1.073 -0.219 RESID 114 (G): 1.776 ----- 1.272 0.883 ----- -0.131 RESID 115 (T): -3.043 -0.589 1.392 0.866 0.501 -0.503 RESID 116 (Y): -1.712 0.244 1.714 -0.619 -1.806 -0.259 RESID 117 (T): 2.271 -0.310 0.772 2.004 -1.785 0.092 RESID 118 (V): -0.067 0.147 -0.637 -1.814 -0.787 0.219 RESID 119 (K): -0.365 -0.020 3.040 -0.056 -0.985 0.099 RESID 120 (F): 2.225 0.451 1.197 2.370 2.023 0.626 RESID 121 (Y): -2.789 0.186 -1.992 -0.777 -0.507 0.503 RESID 122 (D): 0.180 -0.190 -0.620 -2.300 -2.551 -0.832 RESID 123 (G): 1.985 ----- -0.570 0.581 ----- 0.147 RESID 124 (V): 0.136 -0.246 -0.631 0.887 -0.590 -0.960 RESID 125 (V): 4.490 0.158 1.393 0.391 -1.122 0.150 RESID 126 (Q): 0.689 -0.014 -0.321 0.209 2.296 -0.020 RESID 127 (T): 2.849 -0.089 0.300 1.026 -0.245 0.421 RESID 128 (V): 0.044 0.016 0.789 -0.698 0.598 0.321 RESID 129 (K): 2.291 -0.549 -0.122 2.180 0.134 0.444 RESID 130 (H): -1.138 0.018 -0.854 1.054 0.236 0.051 RESID 131 (I): -4.121 0.590 0.471 -0.029 1.253 -1.331 RESID 132 (H): 6.500 0.130 -1.373 -0.494 -0.401 0.309 RESID 133 (V): 0.660 -0.197 -0.009 0.604 -0.894 0.141 RESID 134 (K): 2.824 0.164 -0.720 0.581 1.142 0.337 RESID 135 (A): 0.480 0.506 0.359 -0.299 -0.076 0.119 RESID 136 (F): 0.824 0.276 -0.621 0.570 1.448 1.161 RESID 137 (S): 4.064 -0.012 ----- -1.609 0.674 -0.604 RESID 138 (K): ----- 0.294 -1.061 -2.089 0.381 ----- RESID 139 (D): 3.367 -0.027 ----- -1.079 -0.478 -0.308 RESID 140 (Q): 4.068 -0.297 ----- 1.917 -2.149 0.326 RESID 141 (N): 3.632 -0.093 ----- -0.068 -1.397 -0.447 RESID 142 (I): 2.859 -0.298 -0.275 0.149 -0.567 -0.905 RESID 143 (V): 6.611 -0.358 -1.045 -0.711 0.059 -0.715 RESID 144 (G): 2.006 ----- -0.537 -0.918 ----- -0.283 RESID 145 (N): 2.541 0.009 1.943 0.662 -1.635 0.900 RESID 146 (A): 1.507 -0.374 0.858 1.311 -0.501 -0.109 RESID 364 (A): -1.873 -0.522 ----- 0.535 -2.288 -0.292 RESID 365 (H): ----- -0.217 ----- ----- ----- 0.220 RESID 366 (S): 3.088 -0.196 ----- 1.201 -2.004 0.022 RESID 367 (S): 3.241 -0.139 ----- -0.044 0.269 -0.174 RESID 372 (K): -0.096 0.159 ----- -0.938 0.717 -0.122 RESID 373 (K): 4.699 0.187 ----- 0.427 0.949 0.526 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 63 Average Difference: -0.876 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 71 Average Difference: -0.029 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 56 Average Difference: -0.115 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 67 Average Difference: -0.116 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 64 Average Difference: 0.209 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 64 Average Difference: 0.021 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.192 0.244 RESID 85 (S): C 173.840 173.840 174.116 -0.276 RESID 85 (S): CA 58.100 58.100 58.205 -0.105 RESID 85 (S): CB 64.010 64.010 63.429 0.581 RESID 86 (E): N 122.440 122.440 121.147 1.293 RESID 86 (E): HA 4.051 4.051 4.279 -0.228 RESID 86 (E): C 175.710 175.710 175.811 -0.101 RESID 86 (E): CA 57.119 57.119 55.633 1.486 RESID 86 (E): CB 30.746 30.746 31.919 -1.173 RESID 86 (E): H 8.107 8.107 9.021 -0.914 RESID 87 (F): N 118.700 118.700 117.497 1.203 RESID 87 (F): HA 4.873 4.873 4.138 0.735 RESID 87 (F): C 174.600 174.600 174.084 0.516 RESID 87 (F): CA 57.125 57.125 59.235 -2.110 RESID 87 (F): CB 40.769 40.769 36.061 4.708 RESID 87 (F): H 7.598 7.598 8.728 -1.130 RESID 88 (Q): N 118.630 118.630 119.386 -0.756 RESID 88 (Q): HA 4.678 4.678 4.776 -0.098 RESID 88 (Q): C 175.670 175.670 175.243 0.427 RESID 88 (Q): CA 53.455 53.455 53.601 -0.146 RESID 88 (Q): CB 31.900 31.900 33.036 -1.136 RESID 88 (Q): H 8.906 8.906 7.971 0.935 RESID 89 (I): N 118.880 118.880 120.940 -2.060 RESID 89 (I): HA 3.396 3.396 3.601 -0.205 RESID 89 (I): C 177.130 177.130 176.296 0.834 RESID 89 (I): CA 63.692 63.692 63.951 -0.259 RESID 89 (I): CB 37.430 37.430 37.320 0.110 RESID 89 (I): H 8.384 8.384 8.400 -0.016 RESID 90 (N): N 119.090 119.090 118.842 0.248 RESID 90 (N): HA 4.244 4.244 4.324 -0.080 RESID 90 (N): C 173.870 173.870 173.800 0.070 RESID 90 (N): CA 55.690 55.690 54.983 0.707 RESID 90 (N): CB 37.400 37.400 36.890 0.510 RESID 90 (N): H 9.136 9.136 8.989 0.147 RESID 91 (E): N 122.200 122.200 118.004 4.196 RESID 91 (E): HA 4.204 4.204 4.652 -0.448 RESID 91 (E): C 176.040 176.040 174.809 1.231 RESID 91 (E): CA 57.700 57.700 54.760 2.940 RESID 91 (E): CB 31.380 31.380 32.580 -1.200 RESID 91 (E): H 8.157 8.157 7.915 0.242 RESID 92 (Q): N 124.360 124.360 119.524 4.836 RESID 92 (Q): HA 4.834 4.834 5.102 -0.268 RESID 92 (Q): C 174.920 174.920 176.292 -1.372 RESID 92 (Q): CA 55.726 55.726 56.776 -1.050 RESID 92 (Q): CB 28.992 28.992 29.493 -0.501 RESID 92 (Q): H 8.605 8.605 8.653 -0.048 RESID 93 (V): N 118.540 118.540 113.539 5.001 RESID 93 (V): HA 4.703 4.703 4.517 0.186 RESID 93 (V): C 174.780 174.780 173.980 0.800 RESID 93 (V): CA 59.533 59.533 59.838 -0.305 RESID 93 (V): CB 35.987 35.987 35.561 0.426 RESID 93 (V): H 8.997 8.997 9.053 -0.056 RESID 94 (L): N 118.610 118.610 120.662 -2.052 RESID 94 (L): HA 5.002 5.002 5.225 -0.223 RESID 94 (L): C 175.290 175.290 175.382 -0.092 RESID 94 (L): CA 53.858 53.858 53.411 0.447 RESID 94 (L): CB 44.658 44.658 43.561 1.097 RESID 94 (L): H 8.618 8.618 8.623 -0.005 RESID 95 (A): N 122.870 122.870 125.973 -3.103 RESID 95 (A): HA 5.865 5.865 5.496 0.369 RESID 95 (A): C 176.220 176.220 176.694 -0.474 RESID 95 (A): CA 49.950 49.950 50.362 -0.412 RESID 95 (A): CB 23.140 23.140 22.791 0.349 RESID 95 (A): H 9.335 9.335 9.397 -0.062 RESID 96 (S): N 117.200 117.200 120.900 -3.700 RESID 96 (S): HA 4.520 4.520 4.528 -0.008 RESID 96 (S): C 174.250 174.250 174.078 0.172 RESID 96 (S): CA 57.245 57.245 59.205 -1.960 RESID 96 (S): CB 63.974 63.974 63.126 0.848 RESID 96 (S): H 8.513 8.513 8.804 -0.291 RESID 97 (W): N 125.340 125.340 129.619 -4.279 RESID 97 (W): HA 5.237 5.237 4.494 0.743 RESID 97 (W): C 176.630 176.630 177.249 -0.619 RESID 97 (W): CA 54.890 54.890 57.289 -2.399 RESID 97 (W): CB 31.020 31.020 30.345 0.675 RESID 97 (W): H 8.621 8.621 8.728 -0.107 RESID 98 (S): N 118.120 118.120 118.347 -0.227 RESID 98 (S): HA 3.912 3.912 3.938 -0.026 RESID 98 (S): C 173.650 173.650 175.204 -1.554 RESID 98 (S): CA 59.400 59.400 60.595 -1.195 RESID 98 (S): CB 62.330 62.330 62.911 -0.581 RESID 98 (S): H 6.530 6.530 8.170 -1.640 RESID 99 (D): N 119.980 119.980 118.377 1.603 RESID 99 (D): HA 4.440 4.440 4.229 0.211 RESID 99 (D): C 176.200 176.200 176.615 -0.415 RESID 99 (D): CA 53.420 53.420 55.936 -2.516 RESID 99 (D): CB 40.190 40.190 41.356 -1.166 RESID 99 (D): H 7.834 7.834 7.529 0.305 RESID 100 (S): N 110.670 110.670 109.834 0.836 RESID 100 (S): HA 3.923 3.923 4.478 -0.555 RESID 100 (S): C 173.090 173.090 173.792 -0.702 RESID 100 (S): CA 60.410 60.410 58.896 1.514 RESID 100 (S): CB 62.350 62.350 64.375 -2.025 RESID 100 (S): H 8.127 8.127 8.354 -0.227 RESID 101 (R): N 120.850 120.850 120.796 0.054 RESID 101 (R): HA 4.471 4.471 4.453 0.018 RESID 101 (R): C 174.190 174.190 174.698 -0.508 RESID 101 (R): CA 55.010 55.010 54.543 0.467 RESID 101 (R): CB 31.000 31.000 30.721 0.279 RESID 101 (R): H 8.097 8.097 8.162 -0.065 RESID 102 (F): N 118.370 118.370 119.467 -1.097 RESID 102 (F): HA 4.833 4.833 4.447 0.386 RESID 102 (F): C 175.840 175.840 175.525 0.315 RESID 102 (F): CA 57.740 57.740 59.455 -1.715 RESID 102 (F): CB 41.020 41.020 38.473 2.547 RESID 102 (F): H 8.400 8.400 7.778 0.622 RESID 103 (Y): N 119.450 119.450 120.149 -0.699 RESID 103 (Y): HA 5.140 5.140 5.328 -0.188 RESID 103 (Y): CA 55.710 55.710 55.277 0.433 RESID 103 (Y): CB 41.660 41.660 42.072 -0.412 RESID 103 (Y): H 9.263 9.263 8.659 0.604 RESID 104 (P): HA 5.028 5.028 5.272 -0.244 RESID 104 (P): C 175.500 175.500 175.834 -0.334 RESID 104 (P): CA 63.860 63.860 62.822 1.038 RESID 104 (P): CB 32.600 32.600 32.623 -0.023 RESID 105 (A): N 124.530 124.530 121.807 2.723 RESID 105 (A): HA 4.798 4.798 3.952 0.846 RESID 105 (A): C 174.470 174.470 174.609 -0.139 RESID 105 (A): CA 50.880 50.880 50.699 0.181 RESID 105 (A): CB 23.400 23.400 22.524 0.876 RESID 105 (A): H 9.121 9.121 8.877 0.244 RESID 106 (K): N 117.940 117.940 120.592 -2.652 RESID 106 (K): HA 5.217 5.217 4.916 0.301 RESID 106 (K): C 176.420 176.420 176.103 0.317 RESID 106 (K): CA 54.000 54.000 54.638 -0.638 RESID 106 (K): CB 36.080 36.080 34.891 1.189 RESID 106 (K): H 8.064 8.064 8.444 -0.380 RESID 107 (V): N 123.950 123.950 127.259 -3.309 RESID 107 (V): HA 3.956 3.956 4.000 -0.044 RESID 107 (V): C 177.040 177.040 176.886 0.154 RESID 107 (V): CA 64.060 64.060 63.638 0.422 RESID 107 (V): CB 31.930 31.930 31.186 0.744 RESID 107 (V): H 8.264 8.264 8.747 -0.483 RESID 108 (T): N 121.600 121.600 117.843 3.757 RESID 108 (T): HA 4.680 4.680 4.509 0.171 RESID 108 (T): C 175.270 175.270 174.556 0.714 RESID 108 (T): CA 62.180 62.180 61.455 0.725 RESID 108 (T): CB 68.940 68.940 70.330 -1.390 RESID 108 (T): H 9.633 9.633 8.969 0.664 RESID 109 (A): N 123.390 123.390 123.898 -0.508 RESID 109 (A): HA 4.439 4.439 4.634 -0.195 RESID 109 (A): C 174.910 174.910 174.852 0.058 RESID 109 (A): CA 53.410 53.410 51.799 1.611 RESID 109 (A): CB 22.215 22.215 21.545 0.670 RESID 109 (A): H 8.058 8.058 7.765 0.293 RESID 110 (V): N 123.310 123.310 118.486 4.824 RESID 110 (V): HA 4.100 4.100 4.162 -0.062 RESID 110 (V): C 175.510 175.510 174.507 1.003 RESID 110 (V): CA 62.680 62.680 61.301 1.379 RESID 110 (V): CB 32.730 32.730 35.406 -2.676 RESID 110 (V): H 8.541 8.541 8.257 0.284 RESID 111 (N): N 123.230 123.230 123.894 -0.664 RESID 111 (N): HA 4.937 4.937 5.001 -0.064 RESID 111 (N): CA 53.095 53.095 52.108 0.987 RESID 111 (N): CB 39.550 39.550 40.485 -0.935 RESID 111 (N): H 7.957 7.957 8.759 -0.802 RESID 112 (K): HA 4.184 4.184 3.922 0.262 RESID 112 (K): C 176.120 176.120 177.095 -0.975 RESID 112 (K): CA 58.310 58.310 58.650 -0.340 RESID 112 (K): CB 31.910 31.910 32.385 -0.474 RESID 113 (D): N 117.410 117.410 116.668 0.742 RESID 113 (D): HA 4.532 4.532 4.423 0.109 RESID 113 (D): C 177.040 177.040 177.035 0.005 RESID 113 (D): CA 52.887 52.887 55.183 -2.296 RESID 113 (D): CB 39.990 39.990 41.078 -1.088 RESID 113 (D): H 7.867 7.867 8.087 -0.220 RESID 114 (G): N 107.300 107.300 105.583 1.717 RESID 114 (G): C 174.640 174.640 173.340 1.300 RESID 114 (G): CA 45.790 45.790 44.889 0.901 RESID 114 (G): H 7.944 7.944 8.034 -0.090 RESID 115 (T): N 108.940 108.940 111.902 -2.962 RESID 115 (T): HA 4.824 4.824 5.415 -0.591 RESID 115 (T): C 173.650 173.650 172.330 1.320 RESID 115 (T): CA 60.640 60.640 59.764 0.876 RESID 115 (T): CB 72.740 72.740 72.217 0.523 RESID 115 (T): H 7.381 7.381 7.836 -0.455 RESID 116 (Y): N 116.170 116.170 118.037 -1.867 RESID 116 (Y): HA 5.175 5.175 4.993 0.182 RESID 116 (Y): C 175.890 175.890 174.369 1.521 RESID 116 (Y): CA 57.010 57.010 57.491 -0.481 RESID 116 (Y): CB 42.170 42.170 44.028 -1.858 RESID 116 (Y): H 9.058 9.058 9.352 -0.294 RESID 117 (T): N 120.780 120.780 119.014 1.766 RESID 117 (T): HA 5.116 5.116 5.407 -0.291 RESID 117 (T): C 173.990 173.990 173.191 0.799 RESID 117 (T): CA 63.060 63.060 61.163 1.897 RESID 117 (T): CB 69.255 69.255 71.130 -1.875 RESID 117 (T): H 9.035 9.035 9.001 0.034 RESID 118 (V): N 120.000 120.000 120.306 -0.306 RESID 118 (V): HA 5.249 5.249 5.099 0.150 RESID 118 (V): C 172.390 172.390 173.010 -0.620 RESID 118 (V): CA 57.740 57.740 59.258 -1.518 RESID 118 (V): CB 34.930 34.930 35.365 -0.435 RESID 118 (V): H 9.183 9.183 8.990 0.193 RESID 119 (K): N 121.000 121.000 121.804 -0.804 RESID 119 (K): HA 5.062 5.062 4.999 0.063 RESID 119 (K): C 178.050 178.050 175.208 2.842 RESID 119 (K): CA 54.210 54.210 54.194 0.016 RESID 119 (K): CB 34.920 34.920 35.752 -0.833 RESID 119 (K): H 8.802 8.802 8.721 0.081 RESID 120 (F): N 127.480 127.480 125.655 1.825 RESID 120 (F): HA 4.746 4.746 4.266 0.480 RESID 120 (F): C 178.110 178.110 176.979 1.131 RESID 120 (F): CA 59.610 59.610 57.544 2.067 RESID 120 (F): CB 42.040 42.040 39.786 2.254 RESID 120 (F): H 9.634 9.634 9.024 0.610 RESID 121 (Y): N 119.600 119.600 122.557 -2.957 RESID 121 (Y): HA 4.404 4.404 4.215 0.189 RESID 121 (Y): C 174.890 174.890 176.957 -2.067 RESID 121 (Y): CA 59.912 59.912 60.670 -0.758 RESID 121 (Y): CB 37.440 37.440 37.917 -0.477 RESID 121 (Y): H 8.679 8.679 8.172 0.507 RESID 122 (D): N 117.780 117.780 117.552 0.228 RESID 122 (D): HA 4.313 4.313 4.498 -0.185 RESID 122 (D): C 176.810 176.810 177.439 -0.629 RESID 122 (D): CA 52.670 52.670 55.008 -2.338 RESID 122 (D): CB 38.710 38.710 41.239 -2.529 RESID 122 (D): H 7.128 7.128 7.991 -0.863 RESID 123 (G): N 108.200 108.200 106.133 2.067 RESID 123 (G): C 173.670 173.670 174.242 -0.572 RESID 123 (G): CA 45.250 45.250 44.706 0.544 RESID 123 (G): H 8.242 8.242 8.081 0.161 RESID 124 (V): N 121.320 121.320 122.169 -0.849 RESID 124 (V): HA 3.843 3.843 4.107 -0.264 RESID 124 (V): C 174.610 174.610 175.391 -0.781 RESID 124 (V): CA 63.970 63.970 63.238 0.732 RESID 124 (V): CB 32.240 32.240 32.500 -0.260 RESID 124 (V): H 6.877 6.877 8.006 -1.129 RESID 125 (V): N 129.030 129.030 124.969 4.061 RESID 125 (V): HA 5.269 5.269 5.051 0.218 RESID 125 (V): C 176.640 176.640 175.375 1.265 RESID 125 (V): CA 61.080 61.080 60.814 0.266 RESID 125 (V): CB 33.420 33.420 34.996 -1.576 RESID 125 (V): H 8.529 8.529 8.434 0.095 RESID 126 (Q): N 125.880 125.880 124.948 0.932 RESID 126 (Q): HA 4.837 4.837 4.843 -0.006 RESID 126 (Q): C 173.960 173.960 174.157 -0.197 RESID 126 (Q): CA 54.640 54.640 54.233 0.407 RESID 126 (Q): CB 34.680 34.680 32.423 2.256 RESID 126 (Q): H 8.989 8.989 8.968 0.021 RESID 127 (T): N 121.970 121.970 119.219 2.751 RESID 127 (T): HA 5.347 5.347 5.423 -0.076 RESID 127 (T): C 174.500 174.500 173.950 0.550 RESID 127 (T): CA 62.730 62.730 61.612 1.118 RESID 127 (T): CB 69.540 69.540 69.907 -0.367 RESID 127 (T): H 8.912 8.912 8.516 0.396 RESID 128 (V): N 121.810 121.810 121.245 0.565 RESID 128 (V): HA 5.002 5.002 5.030 -0.028 RESID 128 (V): C 174.840 174.840 174.085 0.755 RESID 128 (V): CA 59.050 59.050 59.753 -0.703 RESID 128 (V): CB 35.840 35.840 34.929 0.911 RESID 128 (V): H 9.513 9.513 9.191 0.322 RESID 129 (K): N 121.050 121.050 119.125 1.925 RESID 129 (K): HA 4.436 4.436 5.004 -0.568 RESID 129 (K): C 178.110 178.110 178.345 -0.235 RESID 129 (K): CA 57.110 57.110 54.683 2.427 RESID 129 (K): CB 34.170 34.170 34.291 -0.121 RESID 129 (K): H 9.021 9.021 8.729 0.292 RESID 130 (H): N 119.600 119.600 120.786 -1.186 RESID 130 (H): HA 4.476 4.476 4.404 0.071 RESID 130 (H): C 176.820 176.820 177.643 -0.823 RESID 130 (H): CA 60.350 60.350 59.406 0.944 RESID 130 (H): CB 30.460 30.460 30.236 0.223 RESID 130 (H): H 8.679 8.679 8.639 0.040 RESID 131 (I): N 109.320 109.320 113.414 -4.094 RESID 131 (I): HA 4.260 4.260 3.650 0.610 RESID 131 (I): C 176.350 176.350 175.855 0.495 RESID 131 (I): CA 62.710 62.710 62.705 0.006 RESID 131 (I): CB 38.060 38.060 36.786 1.274 RESID 131 (I): H 6.790 6.790 8.107 -1.317 RESID 132 (H): N 121.710 121.710 115.479 6.231 RESID 132 (H): HA 4.972 4.972 4.859 0.113 RESID 132 (H): C 172.680 172.680 173.892 -1.212 RESID 132 (H): CA 55.110 55.110 55.837 -0.727 RESID 132 (H): CB 31.830 31.830 31.991 -0.161 RESID 132 (H): H 8.064 8.064 7.761 0.303 RESID 133 (V): N 118.360 118.360 118.070 0.290 RESID 133 (V): HA 5.004 5.004 5.072 -0.068 RESID 133 (V): C 173.990 173.990 173.781 0.209 RESID 133 (V): CA 61.300 61.300 60.959 0.341 RESID 133 (V): CB 34.050 34.050 35.248 -1.198 RESID 133 (V): H 7.614 7.614 7.456 0.158 RESID 134 (K): N 123.720 123.720 121.079 2.641 RESID 134 (K): HA 4.820 4.820 4.828 -0.008 RESID 134 (K): C 173.820 173.820 174.411 -0.591 RESID 134 (K): CA 54.220 54.220 53.578 0.642 RESID 134 (K): CB 36.630 36.630 36.082 0.548 RESID 134 (K): H 9.207 9.207 8.720 0.487 RESID 135 (A): N 121.610 121.610 121.367 0.243 RESID 135 (A): HA 4.436 4.436 3.890 0.546 RESID 135 (A): C 177.670 177.670 176.715 0.955 RESID 135 (A): CA 52.200 52.200 52.550 -0.350 RESID 135 (A): CB 19.110 19.110 18.719 0.391 RESID 135 (A): H 8.560 8.560 8.307 0.253 RESID 136 (F): N 120.080 120.080 119.369 0.711 RESID 136 (F): HA 4.263 4.263 4.126 0.137 RESID 136 (F): C 175.380 175.380 175.598 -0.218 RESID 136 (F): CA 58.860 58.860 58.940 -0.080 RESID 136 (F): CB 40.150 40.150 39.470 0.680 RESID 136 (F): H 8.680 8.680 8.225 0.455 RESID 137 (S): N 117.820 117.820 113.720 4.100 RESID 137 (S): HA 4.367 4.367 4.220 0.147 RESID 137 (S): CA 57.350 57.350 59.317 -1.967 RESID 137 (S): CB 64.220 64.220 63.045 1.175 RESID 137 (S): H 7.298 7.298 7.376 -0.078 RESID 138 (K): HA 4.178 4.178 3.680 0.498 RESID 138 (K): C 176.260 176.260 177.667 -1.407 RESID 138 (K): CA 56.740 56.740 59.556 -2.816 RESID 138 (K): CB 32.800 32.800 32.704 0.096 RESID 139 (D): N 120.500 120.500 117.207 3.293 RESID 139 (D): HA 4.525 4.525 4.396 0.129 RESID 139 (D): CA 54.640 54.640 56.115 -1.475 RESID 139 (D): CB 40.980 40.980 41.267 -0.287 RESID 139 (D): H 8.245 8.245 8.579 -0.334 RESID 140 (Q): N 120.290 120.290 116.164 4.126 RESID 140 (Q): HA 4.247 4.247 4.478 -0.231 RESID 140 (Q): CA 56.060 56.060 55.002 1.058 RESID 140 (Q): CB 29.390 29.390 32.795 -3.405 RESID 140 (Q): H 8.212 8.212 8.372 -0.160 RESID 141 (N): N 121.710 121.710 117.575 4.135 RESID 141 (N): HA 4.721 4.721 4.782 -0.061 RESID 141 (N): CA 53.079 53.079 52.834 0.245 RESID 141 (N): CB 38.910 38.910 39.970 -1.060 RESID 141 (N): H 8.064 8.064 8.649 -0.585 RESID 142 (I): N 120.890 120.890 118.110 2.780 RESID 142 (I): HA 4.172 4.172 4.370 -0.198 RESID 142 (I): C 176.330 176.330 174.826 1.504 RESID 142 (I): CA 61.350 61.350 61.371 -0.021 RESID 142 (I): CB 38.575 38.575 38.446 0.129 RESID 142 (I): H 8.010 8.010 8.737 -0.727 RESID 143 (V): N 123.520 123.520 119.249 4.271 RESID 143 (V): HA 4.108 4.108 4.353 -0.245 RESID 143 (V): C 176.740 176.740 175.848 0.892 RESID 143 (V): CA 62.710 62.710 60.392 2.318 RESID 143 (V): CB 32.570 32.570 34.797 -2.228 RESID 143 (V): H 8.157 8.157 7.678 0.479 RESID 144 (G): N 112.060 112.060 114.591 -2.531 RESID 144 (G): C 173.940 173.940 173.774 0.166 RESID 144 (G): CA 45.480 45.480 46.772 -1.292 RESID 144 (G): H 8.408 8.408 8.684 -0.276 RESID 145 (N): N 118.830 118.830 120.481 -1.651 RESID 145 (N): HA 4.716 4.716 4.741 -0.025 RESID 145 (N): C 175.220 175.220 173.814 1.406 RESID 145 (N): CA 53.160 53.160 52.190 0.970 RESID 145 (N): CB 39.000 39.000 38.647 0.353 RESID 145 (N): H 8.305 8.305 8.042 0.263 RESID 146 (A): N 124.400 124.400 123.609 0.791 RESID 146 (A): HA 4.340 4.340 4.253 0.087 RESID 146 (A): C 177.870 177.870 176.594 1.276 RESID 146 (A): CA 53.020 53.020 52.813 0.207 RESID 146 (A): CB 19.090 19.090 19.462 -0.372 RESID 146 (A): H 8.341 8.341 8.130 0.211 RESID 364 (A): N 124.540 124.540 124.124 0.416 RESID 364 (A): HA 4.264 4.264 4.689 -0.425 RESID 364 (A): CA 52.655 52.655 52.058 0.597 RESID 364 (A): CB 19.130 19.130 21.120 -1.990 RESID 364 (A): H 8.267 8.267 8.732 -0.465 RESID 365 (H): HA 4.824 4.824 5.072 -0.248 RESID 365 (H): H 8.447 8.447 8.148 0.299 RESID 366 (S): N 117.450 117.450 114.251 3.199 RESID 366 (S): HA 4.460 4.460 4.513 -0.053 RESID 366 (S): CA 58.330 58.330 57.215 1.115 RESID 366 (S): CB 64.030 64.030 66.148 -2.118 RESID 366 (S): H 8.287 8.287 7.697 0.590 RESID 367 (S): N 117.450 117.450 114.668 2.782 RESID 367 (S): HA 4.460 4.460 4.697 -0.237 RESID 367 (S): CA 58.330 58.330 58.501 -0.171 RESID 367 (S): CB 64.030 64.030 64.220 -0.190 RESID 367 (S): H 8.287 8.287 8.437 -0.150 RESID 372 (K): N 123.390 123.390 122.980 0.410 RESID 372 (K): HA 4.348 4.348 4.190 0.158 RESID 372 (K): CA 56.640 56.640 57.471 -0.832 RESID 372 (K): CB 33.150 33.150 32.327 0.823 RESID 372 (K): H 8.416 8.416 8.474 -0.058 RESID 373 (K): N 123.390 123.390 118.812 4.578 RESID 373 (K): HA 4.348 4.348 4.221 0.127 RESID 373 (K): CA 56.286 56.286 56.072 0.214 RESID 373 (K): CB 33.150 33.150 32.550 0.600 RESID 373 (K): H 8.416 8.416 8.075 0.341 N HA C CA CB H RESID 86 (E): 1.293 -0.228 -0.101 1.486 -1.173 -0.914 RESID 87 (F): 1.203 0.735 0.516 -2.110 4.708 -1.130 RESID 88 (Q): -0.756 -0.098 0.427 -0.146 -1.136 0.935 RESID 89 (I): -2.060 -0.205 0.834 -0.259 0.110 -0.016 RESID 90 (N): 0.248 -0.080 0.070 0.707 0.510 0.147 RESID 91 (E): 4.196 -0.448 1.231 2.940 -1.200 0.242 RESID 92 (Q): 4.836 -0.268 -1.372 -1.050 -0.501 -0.048 RESID 93 (V): 5.001 0.186 0.800 -0.305 0.426 -0.056 RESID 94 (L): -2.052 -0.223 -0.092 0.447 1.097 -0.005 RESID 95 (A): -3.103 0.369 -0.474 -0.412 0.349 -0.062 RESID 96 (S): -3.700 -0.008 0.172 -1.960 0.848 -0.291 RESID 97 (W): -4.279 0.743 -0.619 -2.399 0.675 -0.107 RESID 98 (S): -0.227 -0.026 -1.554 -1.195 -0.581 -1.640 RESID 99 (D): 1.603 0.211 -0.415 -2.516 -1.166 0.305 RESID 100 (S): 0.836 -0.555 -0.702 1.514 -2.025 -0.227 RESID 101 (R): 0.054 0.018 -0.508 0.467 0.279 -0.065 RESID 102 (F): -1.097 0.386 0.315 -1.715 2.547 0.622 RESID 103 (Y): -0.699 -0.188 ----- 0.433 -0.412 0.604 RESID 104 (P): ----- -0.244 -0.334 1.038 -0.023 ----- RESID 105 (A): 2.723 0.846 -0.139 0.181 0.876 0.244 RESID 106 (K): -2.652 0.301 0.317 -0.638 1.189 -0.380 RESID 107 (V): -3.309 -0.044 0.154 0.422 0.744 -0.483 RESID 108 (T): 3.757 0.171 0.714 0.725 -1.390 0.664 RESID 109 (A): -0.508 -0.195 0.058 1.611 0.670 0.293 RESID 110 (V): 4.824 -0.062 1.003 1.379 -2.676 0.284 RESID 111 (N): -0.664 -0.064 ----- 0.987 -0.935 -0.802 RESID 112 (K): ----- 0.262 -0.975 -0.340 -0.474 ----- RESID 113 (D): 0.742 0.109 0.005 -2.296 -1.088 -0.220 RESID 114 (G): 1.717 ----- 1.300 0.901 ----- -0.090 RESID 115 (T): -2.962 -0.591 1.320 0.876 0.523 -0.455 RESID 116 (Y): -1.867 0.182 1.521 -0.481 -1.858 -0.294 RESID 117 (T): 1.766 -0.291 0.799 1.897 -1.875 0.034 RESID 118 (V): -0.306 0.150 -0.620 -1.518 -0.435 0.193 RESID 119 (K): -0.804 0.063 2.842 0.016 -0.833 0.081 RESID 120 (F): 1.825 0.480 1.131 2.067 2.254 0.610 RESID 121 (Y): -2.957 0.189 -2.067 -0.758 -0.477 0.507 RESID 122 (D): 0.228 -0.185 -0.629 -2.338 -2.529 -0.863 RESID 123 (G): 2.067 ----- -0.572 0.544 ----- 0.161 RESID 124 (V): -0.849 -0.264 -0.781 0.732 -0.260 -1.129 RESID 125 (V): 4.061 0.218 1.265 0.266 -1.576 0.095 RESID 126 (Q): 0.932 -0.006 -0.197 0.407 2.256 0.021 RESID 127 (T): 2.751 -0.076 0.550 1.118 -0.367 0.396 RESID 128 (V): 0.565 -0.028 0.755 -0.703 0.911 0.322 RESID 129 (K): 1.925 -0.568 -0.235 2.427 -0.121 0.292 RESID 130 (H): -1.186 0.071 -0.823 0.944 0.223 0.040 RESID 131 (I): -4.094 0.610 0.495 0.006 1.274 -1.317 RESID 132 (H): 6.231 0.113 -1.212 -0.727 -0.161 0.303 RESID 133 (V): 0.290 -0.068 0.209 0.341 -1.198 0.158 RESID 134 (K): 2.641 -0.008 -0.591 0.642 0.548 0.487 RESID 135 (A): 0.243 0.546 0.955 -0.350 0.391 0.253 RESID 136 (F): 0.711 0.137 -0.218 -0.080 0.680 0.455 RESID 137 (S): 4.100 0.147 ----- -1.967 1.175 -0.078 RESID 138 (K): ----- 0.498 -1.407 -2.816 0.096 ----- RESID 139 (D): 3.293 0.129 ----- -1.475 -0.287 -0.334 RESID 140 (Q): 4.126 -0.231 ----- 1.058 -3.405 -0.160 RESID 141 (N): 4.135 -0.061 ----- 0.245 -1.060 -0.585 RESID 142 (I): 2.780 -0.198 1.504 -0.021 0.129 -0.727 RESID 143 (V): 4.271 -0.245 0.892 2.318 -2.228 0.479 RESID 144 (G): -2.531 ----- 0.166 -1.292 ----- -0.276 RESID 145 (N): -1.651 -0.025 1.406 0.970 0.353 0.263 RESID 146 (A): 0.791 0.087 1.276 0.207 -0.372 0.211 RESID 364 (A): 0.416 -0.425 ----- 0.597 -1.990 -0.465 RESID 365 (H): ----- -0.248 ----- ----- ----- 0.299 RESID 366 (S): 3.199 -0.053 ----- 1.115 -2.118 0.590 RESID 367 (S): 2.782 -0.237 ----- -0.171 -0.190 -0.150 RESID 372 (K): 0.410 0.158 ----- -0.832 0.823 -0.058 RESID 373 (K): 4.578 0.127 ----- 0.214 0.600 0.341 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 63 Average Difference: -0.791 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 71 Average Difference: -0.044 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 56 Average Difference: -0.144 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 67 Average Difference: -0.019 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 64 Average Difference: 0.161 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: 0.039 +/- 0.510 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.189 0.247 RESID 85 (S): C 173.840 173.840 173.868 -0.028 RESID 85 (S): CA 58.100 58.100 58.671 -0.571 RESID 85 (S): CB 64.010 64.010 63.197 0.813 RESID 86 (E): N 122.440 122.440 119.688 2.752 RESID 86 (E): HA 4.051 4.051 4.237 -0.186 RESID 86 (E): C 175.710 175.710 176.122 -0.412 RESID 86 (E): CA 57.119 57.119 55.967 1.152 RESID 86 (E): CB 30.746 30.746 32.380 -1.634 RESID 86 (E): H 8.107 8.107 8.998 -0.891 RESID 87 (F): N 118.700 118.700 117.286 1.414 RESID 87 (F): HA 4.873 4.873 4.244 0.629 RESID 87 (F): C 174.600 174.600 174.647 -0.047 RESID 87 (F): CA 57.125 57.125 58.676 -1.551 RESID 87 (F): CB 40.769 40.769 36.849 3.920 RESID 87 (F): H 7.598 7.598 8.652 -1.054 RESID 88 (Q): N 118.630 118.630 119.302 -0.672 RESID 88 (Q): HA 4.678 4.678 4.806 -0.128 RESID 88 (Q): C 175.670 175.670 175.290 0.380 RESID 88 (Q): CA 53.455 53.455 54.202 -0.746 RESID 88 (Q): CB 31.900 31.900 31.531 0.369 RESID 88 (Q): H 8.906 8.906 8.037 0.869 RESID 89 (I): N 118.880 118.880 120.915 -2.035 RESID 89 (I): HA 3.396 3.396 3.585 -0.189 RESID 89 (I): C 177.130 177.130 176.353 0.777 RESID 89 (I): CA 63.692 63.692 63.897 -0.205 RESID 89 (I): CB 37.430 37.430 37.349 0.081 RESID 89 (I): H 8.384 8.384 8.384 -0.000 RESID 90 (N): N 119.090 119.090 118.461 0.629 RESID 90 (N): HA 4.244 4.244 4.324 -0.080 RESID 90 (N): C 173.870 173.870 173.830 0.040 RESID 90 (N): CA 55.690 55.690 55.063 0.627 RESID 90 (N): CB 37.400 37.400 36.978 0.422 RESID 90 (N): H 9.136 9.136 8.952 0.184 RESID 91 (E): N 122.200 122.200 117.940 4.260 RESID 91 (E): HA 4.204 4.204 4.622 -0.418 RESID 91 (E): C 176.040 176.040 175.312 0.728 RESID 91 (E): CA 57.700 57.700 54.811 2.889 RESID 91 (E): CB 31.380 31.380 32.578 -1.198 RESID 91 (E): H 8.157 8.157 8.038 0.119 RESID 92 (Q): N 124.360 124.360 119.310 5.050 RESID 92 (Q): HA 4.834 4.834 5.302 -0.468 RESID 92 (Q): C 174.920 174.920 176.029 -1.109 RESID 92 (Q): CA 55.726 55.726 55.348 0.378 RESID 92 (Q): CB 28.992 28.992 29.846 -0.854 RESID 92 (Q): H 8.605 8.605 8.615 -0.010 RESID 93 (V): N 118.540 118.540 113.579 4.961 RESID 93 (V): HA 4.703 4.703 4.507 0.196 RESID 93 (V): C 174.780 174.780 173.927 0.853 RESID 93 (V): CA 59.533 59.533 60.046 -0.513 RESID 93 (V): CB 35.987 35.987 35.025 0.962 RESID 93 (V): H 8.997 8.997 9.094 -0.097 RESID 94 (L): N 118.610 118.610 121.049 -2.439 RESID 94 (L): HA 5.002 5.002 5.014 -0.012 RESID 94 (L): C 175.290 175.290 175.195 0.095 RESID 94 (L): CA 53.858 53.858 53.707 0.151 RESID 94 (L): CB 44.658 44.658 42.662 1.996 RESID 94 (L): H 8.618 8.618 8.731 -0.113 RESID 95 (A): N 122.870 122.870 126.131 -3.261 RESID 95 (A): HA 5.865 5.865 5.288 0.577 RESID 95 (A): C 176.220 176.220 176.621 -0.401 RESID 95 (A): CA 49.950 49.950 50.376 -0.426 RESID 95 (A): CB 23.140 23.140 22.936 0.204 RESID 95 (A): H 9.335 9.335 9.327 0.008 RESID 96 (S): N 117.200 117.200 120.422 -3.222 RESID 96 (S): HA 4.520 4.520 4.703 -0.183 RESID 96 (S): C 174.250 174.250 174.638 -0.388 RESID 96 (S): CA 57.245 57.245 59.570 -2.325 RESID 96 (S): CB 63.974 63.974 63.576 0.398 RESID 96 (S): H 8.513 8.513 8.855 -0.342 RESID 97 (W): N 125.340 125.340 130.344 -5.004 RESID 97 (W): HA 5.237 5.237 4.493 0.744 RESID 97 (W): C 176.630 176.630 177.187 -0.557 RESID 97 (W): CA 54.890 54.890 56.859 -1.969 RESID 97 (W): CB 31.020 31.020 30.224 0.796 RESID 97 (W): H 8.621 8.621 9.174 -0.553 RESID 98 (S): N 118.120 118.120 117.932 0.188 RESID 98 (S): HA 3.912 3.912 3.938 -0.026 RESID 98 (S): C 173.650 173.650 174.979 -1.329 RESID 98 (S): CA 59.400 59.400 60.876 -1.476 RESID 98 (S): CB 62.330 62.330 62.677 -0.347 RESID 98 (S): H 6.530 6.530 8.051 -1.521 RESID 99 (D): N 119.980 119.980 119.000 0.980 RESID 99 (D): HA 4.440 4.440 4.251 0.189 RESID 99 (D): C 176.200 176.200 175.744 0.456 RESID 99 (D): CA 53.420 53.420 54.975 -1.555 RESID 99 (D): CB 40.190 40.190 41.027 -0.837 RESID 99 (D): H 7.834 7.834 7.787 0.047 RESID 100 (S): N 110.670 110.670 108.278 2.392 RESID 100 (S): HA 3.923 3.923 4.210 -0.287 RESID 100 (S): C 173.090 173.090 172.919 0.171 RESID 100 (S): CA 60.410 60.410 59.336 1.074 RESID 100 (S): CB 62.350 62.350 62.491 -0.141 RESID 100 (S): H 8.127 8.127 8.272 -0.145 RESID 101 (R): N 120.850 120.850 117.460 3.390 RESID 101 (R): HA 4.471 4.471 4.431 0.040 RESID 101 (R): C 174.190 174.190 174.099 0.091 RESID 101 (R): CA 55.010 55.010 54.284 0.726 RESID 101 (R): CB 31.000 31.000 30.867 0.133 RESID 101 (R): H 8.097 8.097 7.374 0.723 RESID 102 (F): N 118.370 118.370 118.827 -0.457 RESID 102 (F): HA 4.833 4.833 5.036 -0.203 RESID 102 (F): C 175.840 175.840 176.192 -0.352 RESID 102 (F): CA 57.740 57.740 56.154 1.586 RESID 102 (F): CB 41.020 41.020 39.008 2.012 RESID 102 (F): H 8.400 8.400 8.035 0.365 RESID 103 (Y): N 119.450 119.450 120.634 -1.184 RESID 103 (Y): HA 5.140 5.140 5.123 0.017 RESID 103 (Y): CA 55.710 55.710 55.691 0.019 RESID 103 (Y): CB 41.660 41.660 42.111 -0.451 RESID 103 (Y): H 9.263 9.263 9.118 0.145 RESID 104 (P): HA 5.028 5.028 5.262 -0.234 RESID 104 (P): C 175.500 175.500 175.877 -0.377 RESID 104 (P): CA 63.860 63.860 62.815 1.045 RESID 104 (P): CB 32.600 32.600 32.518 0.082 RESID 105 (A): N 124.530 124.530 122.011 2.519 RESID 105 (A): HA 4.798 4.798 3.925 0.873 RESID 105 (A): C 174.470 174.470 174.656 -0.186 RESID 105 (A): CA 50.880 50.880 50.775 0.105 RESID 105 (A): CB 23.400 23.400 22.445 0.955 RESID 105 (A): H 9.121 9.121 8.843 0.278 RESID 106 (K): N 117.940 117.940 121.442 -3.502 RESID 106 (K): HA 5.217 5.217 4.740 0.477 RESID 106 (K): C 176.420 176.420 176.073 0.347 RESID 106 (K): CA 54.000 54.000 55.498 -1.498 RESID 106 (K): CB 36.080 36.080 34.293 1.787 RESID 106 (K): H 8.064 8.064 8.356 -0.292 RESID 107 (V): N 123.950 123.950 127.787 -3.837 RESID 107 (V): HA 3.956 3.956 3.995 -0.039 RESID 107 (V): C 177.040 177.040 176.801 0.239 RESID 107 (V): CA 64.060 64.060 63.981 0.079 RESID 107 (V): CB 31.930 31.930 31.623 0.307 RESID 107 (V): H 8.264 8.264 8.974 -0.710 RESID 108 (T): N 121.600 121.600 119.112 2.488 RESID 108 (T): HA 4.680 4.680 4.453 0.227 RESID 108 (T): C 175.270 175.270 174.570 0.700 RESID 108 (T): CA 62.180 62.180 61.486 0.694 RESID 108 (T): CB 68.940 68.940 70.493 -1.553 RESID 108 (T): H 9.633 9.633 8.787 0.846 RESID 109 (A): N 123.390 123.390 123.981 -0.591 RESID 109 (A): HA 4.439 4.439 4.555 -0.116 RESID 109 (A): C 174.910 174.910 174.829 0.081 RESID 109 (A): CA 53.410 53.410 51.867 1.543 RESID 109 (A): CB 22.215 22.215 21.512 0.703 RESID 109 (A): H 8.058 8.058 7.742 0.316 RESID 110 (V): N 123.310 123.310 118.683 4.627 RESID 110 (V): HA 4.100 4.100 4.222 -0.122 RESID 110 (V): C 175.510 175.510 174.368 1.142 RESID 110 (V): CA 62.680 62.680 60.882 1.798 RESID 110 (V): CB 32.730 32.730 35.193 -2.463 RESID 110 (V): H 8.541 8.541 8.195 0.346 RESID 111 (N): N 123.230 123.230 123.483 -0.253 RESID 111 (N): HA 4.937 4.937 4.972 -0.035 RESID 111 (N): CA 53.095 53.095 51.871 1.224 RESID 111 (N): CB 39.550 39.550 40.819 -1.269 RESID 111 (N): H 7.957 7.957 8.749 -0.792 RESID 112 (K): HA 4.184 4.184 3.975 0.209 RESID 112 (K): C 176.120 176.120 177.228 -1.108 RESID 112 (K): CA 58.310 58.310 58.334 -0.024 RESID 112 (K): CB 31.910 31.910 32.291 -0.381 RESID 113 (D): N 117.410 117.410 116.411 0.999 RESID 113 (D): HA 4.532 4.532 4.465 0.067 RESID 113 (D): C 177.040 177.040 177.128 -0.088 RESID 113 (D): CA 52.887 52.887 54.904 -2.017 RESID 113 (D): CB 39.990 39.990 41.116 -1.126 RESID 113 (D): H 7.867 7.867 8.085 -0.218 RESID 114 (G): N 107.300 107.300 106.022 1.278 RESID 114 (G): C 174.640 174.640 173.494 1.146 RESID 114 (G): CA 45.790 45.790 44.863 0.927 RESID 114 (G): H 7.944 7.944 8.034 -0.090 RESID 115 (T): N 108.940 108.940 112.062 -3.122 RESID 115 (T): HA 4.824 4.824 5.401 -0.577 RESID 115 (T): C 173.650 173.650 172.420 1.230 RESID 115 (T): CA 60.640 60.640 59.770 0.870 RESID 115 (T): CB 72.740 72.740 72.126 0.614 RESID 115 (T): H 7.381 7.381 7.630 -0.249 RESID 116 (Y): N 116.170 116.170 118.436 -2.266 RESID 116 (Y): HA 5.175 5.175 4.954 0.221 RESID 116 (Y): C 175.890 175.890 174.201 1.689 RESID 116 (Y): CA 57.010 57.010 57.497 -0.487 RESID 116 (Y): CB 42.170 42.170 43.935 -1.765 RESID 116 (Y): H 9.058 9.058 9.270 -0.212 RESID 117 (T): N 120.780 120.780 118.695 2.085 RESID 117 (T): HA 5.116 5.116 5.422 -0.306 RESID 117 (T): C 173.990 173.990 173.210 0.780 RESID 117 (T): CA 63.060 63.060 61.046 2.014 RESID 117 (T): CB 69.255 69.255 71.144 -1.889 RESID 117 (T): H 9.035 9.035 8.973 0.062 RESID 118 (V): N 120.000 120.000 119.938 0.062 RESID 118 (V): HA 5.249 5.249 5.087 0.162 RESID 118 (V): C 172.390 172.390 173.109 -0.719 RESID 118 (V): CA 57.740 57.740 59.443 -1.703 RESID 118 (V): CB 34.930 34.930 35.673 -0.743 RESID 118 (V): H 9.183 9.183 8.937 0.246 RESID 119 (K): N 121.000 121.000 121.513 -0.513 RESID 119 (K): HA 5.062 5.062 5.069 -0.007 RESID 119 (K): C 178.050 178.050 175.115 2.935 RESID 119 (K): CA 54.210 54.210 54.357 -0.147 RESID 119 (K): CB 34.920 34.920 35.685 -0.765 RESID 119 (K): H 8.802 8.802 8.661 0.141 RESID 120 (F): N 127.480 127.480 125.703 1.777 RESID 120 (F): HA 4.746 4.746 4.249 0.497 RESID 120 (F): C 178.110 178.110 176.962 1.148 RESID 120 (F): CA 59.610 59.610 57.586 2.024 RESID 120 (F): CB 42.040 42.040 39.789 2.251 RESID 120 (F): H 9.634 9.634 9.041 0.593 RESID 121 (Y): N 119.600 119.600 122.235 -2.635 RESID 121 (Y): HA 4.404 4.404 4.251 0.153 RESID 121 (Y): C 174.890 174.890 176.925 -2.035 RESID 121 (Y): CA 59.912 59.912 61.050 -1.138 RESID 121 (Y): CB 37.440 37.440 38.183 -0.743 RESID 121 (Y): H 8.679 8.679 8.173 0.506 RESID 122 (D): N 117.780 117.780 117.588 0.192 RESID 122 (D): HA 4.313 4.313 4.513 -0.200 RESID 122 (D): C 176.810 176.810 177.493 -0.683 RESID 122 (D): CA 52.670 52.670 55.114 -2.444 RESID 122 (D): CB 38.710 38.710 41.115 -2.405 RESID 122 (D): H 7.128 7.128 8.163 -1.035 RESID 123 (G): N 108.200 108.200 106.322 1.878 RESID 123 (G): C 173.670 173.670 173.978 -0.308 RESID 123 (G): CA 45.250 45.250 44.737 0.513 RESID 123 (G): H 8.242 8.242 7.930 0.312 RESID 124 (V): N 121.320 121.320 121.836 -0.516 RESID 124 (V): HA 3.843 3.843 4.116 -0.273 RESID 124 (V): C 174.610 174.610 175.262 -0.652 RESID 124 (V): CA 63.970 63.970 63.067 0.903 RESID 124 (V): CB 32.240 32.240 32.625 -0.385 RESID 124 (V): H 6.877 6.877 7.772 -0.895 RESID 125 (V): N 129.030 129.030 125.137 3.893 RESID 125 (V): HA 5.269 5.269 5.092 0.177 RESID 125 (V): C 176.640 176.640 175.271 1.369 RESID 125 (V): CA 61.080 61.080 60.742 0.338 RESID 125 (V): CB 33.420 33.420 34.634 -1.214 RESID 125 (V): H 8.529 8.529 8.401 0.128 RESID 126 (Q): N 125.880 125.880 124.971 0.909 RESID 126 (Q): HA 4.837 4.837 4.924 -0.087 RESID 126 (Q): C 173.960 173.960 174.069 -0.109 RESID 126 (Q): CA 54.640 54.640 54.502 0.138 RESID 126 (Q): CB 34.680 34.680 32.265 2.415 RESID 126 (Q): H 8.989 8.989 9.011 -0.022 RESID 127 (T): N 121.970 121.970 119.034 2.936 RESID 127 (T): HA 5.347 5.347 5.382 -0.035 RESID 127 (T): C 174.500 174.500 174.196 0.304 RESID 127 (T): CA 62.730 62.730 61.406 1.324 RESID 127 (T): CB 69.540 69.540 69.847 -0.308 RESID 127 (T): H 8.912 8.912 8.542 0.370 RESID 128 (V): N 121.810 121.810 120.286 1.524 RESID 128 (V): HA 5.002 5.002 5.027 -0.025 RESID 128 (V): C 174.840 174.840 174.165 0.675 RESID 128 (V): CA 59.050 59.050 59.313 -0.263 RESID 128 (V): CB 35.840 35.840 35.410 0.430 RESID 128 (V): H 9.513 9.513 9.193 0.320 RESID 129 (K): N 121.050 121.050 118.953 2.097 RESID 129 (K): HA 4.436 4.436 4.862 -0.426 RESID 129 (K): C 178.110 178.110 178.229 -0.119 RESID 129 (K): CA 57.110 57.110 55.348 1.762 RESID 129 (K): CB 34.170 34.170 33.839 0.331 RESID 129 (K): H 9.021 9.021 8.780 0.241 RESID 130 (H): N 119.600 119.600 120.888 -1.288 RESID 130 (H): HA 4.476 4.476 4.299 0.177 RESID 130 (H): C 176.820 176.820 177.526 -0.706 RESID 130 (H): CA 60.350 60.350 59.477 0.873 RESID 130 (H): CB 30.460 30.460 30.180 0.279 RESID 130 (H): H 8.679 8.679 8.764 -0.085 RESID 131 (I): N 109.320 109.320 113.098 -3.778 RESID 131 (I): HA 4.260 4.260 3.643 0.617 RESID 131 (I): C 176.350 176.350 175.673 0.677 RESID 131 (I): CA 62.710 62.710 62.677 0.033 RESID 131 (I): CB 38.060 38.060 36.900 1.160 RESID 131 (I): H 6.790 6.790 8.194 -1.404 RESID 132 (H): N 121.710 121.710 115.705 6.005 RESID 132 (H): HA 4.972 4.972 4.911 0.061 RESID 132 (H): C 172.680 172.680 174.021 -1.341 RESID 132 (H): CA 55.110 55.110 56.090 -0.980 RESID 132 (H): CB 31.830 31.830 31.486 0.344 RESID 132 (H): H 8.064 8.064 7.586 0.478 RESID 133 (V): N 118.360 118.360 116.902 1.458 RESID 133 (V): HA 5.004 5.004 4.817 0.187 RESID 133 (V): C 173.990 173.990 173.863 0.127 RESID 133 (V): CA 61.300 61.300 60.285 1.016 RESID 133 (V): CB 34.050 34.050 34.569 -0.519 RESID 133 (V): H 7.614 7.614 7.325 0.289 RESID 134 (K): N 123.720 123.720 120.224 3.496 RESID 134 (K): HA 4.820 4.820 4.764 0.056 RESID 134 (K): C 173.820 173.820 174.324 -0.504 RESID 134 (K): CA 54.220 54.220 53.705 0.515 RESID 134 (K): CB 36.630 36.630 35.569 1.061 RESID 134 (K): H 9.207 9.207 8.634 0.573 RESID 135 (A): N 121.610 121.610 121.155 0.455 RESID 135 (A): HA 4.436 4.436 3.791 0.645 RESID 135 (A): C 177.670 177.670 176.802 0.868 RESID 135 (A): CA 52.200 52.200 52.501 -0.301 RESID 135 (A): CB 19.110 19.110 18.733 0.377 RESID 135 (A): H 8.560 8.560 8.322 0.238 RESID 136 (F): N 120.080 120.080 118.479 1.601 RESID 136 (F): HA 4.263 4.263 4.128 0.135 RESID 136 (F): C 175.380 175.380 175.798 -0.418 RESID 136 (F): CA 58.860 58.860 59.415 -0.555 RESID 136 (F): CB 40.150 40.150 39.281 0.869 RESID 136 (F): H 8.680 8.680 8.051 0.629 RESID 137 (S): N 117.820 117.820 113.696 4.124 RESID 137 (S): HA 4.367 4.367 4.268 0.099 RESID 137 (S): CA 57.350 57.350 58.534 -1.184 RESID 137 (S): CB 64.220 64.220 63.062 1.159 RESID 137 (S): H 7.298 7.298 7.378 -0.080 RESID 138 (K): HA 4.178 4.178 3.775 0.403 RESID 138 (K): C 176.260 176.260 177.284 -1.024 RESID 138 (K): CA 56.740 56.740 58.645 -1.905 RESID 138 (K): CB 32.800 32.800 32.509 0.291 RESID 139 (D): N 120.500 120.500 118.872 1.628 RESID 139 (D): HA 4.525 4.525 4.393 0.132 RESID 139 (D): CA 54.640 54.640 56.196 -1.556 RESID 139 (D): CB 40.980 40.980 41.295 -0.315 RESID 139 (D): H 8.245 8.245 8.233 0.012 RESID 140 (Q): N 120.290 120.290 115.593 4.697 RESID 140 (Q): HA 4.247 4.247 4.524 -0.277 RESID 140 (Q): CA 56.060 56.060 55.020 1.040 RESID 140 (Q): CB 29.390 29.390 32.519 -3.129 RESID 140 (Q): H 8.212 8.212 8.219 -0.007 RESID 141 (N): N 121.710 121.710 118.675 3.035 RESID 141 (N): HA 4.721 4.721 4.737 -0.016 RESID 141 (N): CA 53.079 53.079 53.266 -0.187 RESID 141 (N): CB 38.910 38.910 39.524 -0.614 RESID 141 (N): H 8.064 8.064 8.753 -0.689 RESID 142 (I): N 120.890 120.890 120.174 0.716 RESID 142 (I): HA 4.172 4.172 4.394 -0.222 RESID 142 (I): C 176.330 176.330 174.114 2.216 RESID 142 (I): CA 61.350 61.350 61.261 0.089 RESID 142 (I): CB 38.575 38.575 37.593 0.982 RESID 142 (I): H 8.010 8.010 8.824 -0.814 RESID 143 (V): N 123.520 123.520 118.353 5.167 RESID 143 (V): HA 4.108 4.108 4.371 -0.263 RESID 143 (V): C 176.740 176.740 176.450 0.290 RESID 143 (V): CA 62.710 62.710 60.153 2.557 RESID 143 (V): CB 32.570 32.570 35.489 -2.919 RESID 143 (V): H 8.157 8.157 7.496 0.661 RESID 144 (G): N 112.060 112.060 111.667 0.393 RESID 144 (G): C 173.940 173.940 174.024 -0.084 RESID 144 (G): CA 45.480 45.480 46.226 -0.746 RESID 144 (G): H 8.408 8.408 8.635 -0.227 RESID 145 (N): N 118.830 118.830 121.160 -2.330 RESID 145 (N): HA 4.716 4.716 4.810 -0.094 RESID 145 (N): C 175.220 175.220 173.883 1.337 RESID 145 (N): CA 53.160 53.160 52.466 0.694 RESID 145 (N): CB 39.000 39.000 39.884 -0.884 RESID 145 (N): H 8.305 8.305 8.174 0.131 RESID 146 (A): N 124.400 124.400 125.338 -0.938 RESID 146 (A): HA 4.340 4.340 4.401 -0.061 RESID 146 (A): C 177.870 177.870 177.127 0.743 RESID 146 (A): CA 53.020 53.020 52.822 0.198 RESID 146 (A): CB 19.090 19.090 19.446 -0.356 RESID 146 (A): H 8.341 8.341 8.350 -0.009 RESID 364 (A): N 124.540 124.540 126.077 -1.537 RESID 364 (A): HA 4.264 4.264 4.719 -0.455 RESID 364 (A): CA 52.655 52.655 52.122 0.533 RESID 364 (A): CB 19.130 19.130 21.068 -1.938 RESID 364 (A): H 8.267 8.267 8.679 -0.412 RESID 365 (H): HA 4.824 4.824 4.885 -0.061 RESID 365 (H): H 8.447 8.447 8.078 0.369 RESID 366 (S): N 117.450 117.450 112.896 4.554 RESID 366 (S): HA 4.460 4.460 4.527 -0.067 RESID 366 (S): CA 58.330 58.330 56.329 2.001 RESID 366 (S): CB 64.030 64.030 64.451 -0.421 RESID 366 (S): H 8.287 8.287 7.730 0.557 RESID 367 (S): N 117.450 117.450 115.922 1.528 RESID 367 (S): HA 4.460 4.460 4.725 -0.265 RESID 367 (S): CA 58.330 58.330 58.517 -0.187 RESID 367 (S): CB 64.030 64.030 64.652 -0.622 RESID 367 (S): H 8.287 8.287 8.435 -0.148 RESID 372 (K): N 123.390 123.390 125.688 -2.298 RESID 372 (K): HA 4.348 4.348 4.262 0.086 RESID 372 (K): CA 56.640 56.640 56.387 0.253 RESID 372 (K): CB 33.150 33.150 32.150 1.000 RESID 372 (K): H 8.416 8.416 8.231 0.185 RESID 373 (K): N 123.390 123.390 119.754 3.636 RESID 373 (K): HA 4.348 4.348 3.910 0.438 RESID 373 (K): CA 56.286 56.286 56.330 -0.044 RESID 373 (K): CB 33.150 33.150 32.517 0.633 RESID 373 (K): H 8.416 8.416 8.144 0.272 N HA C CA CB H RESID 86 (E): 2.752 -0.186 -0.412 1.152 -1.634 -0.891 RESID 87 (F): 1.414 0.629 -0.047 -1.551 3.920 -1.054 RESID 88 (Q): -0.672 -0.128 0.380 -0.746 0.369 0.869 RESID 89 (I): -2.035 -0.189 0.777 -0.205 0.081 -0.000 RESID 90 (N): 0.629 -0.080 0.040 0.627 0.422 0.184 RESID 91 (E): 4.260 -0.418 0.728 2.889 -1.198 0.119 RESID 92 (Q): 5.050 -0.468 -1.109 0.378 -0.854 -0.010 RESID 93 (V): 4.961 0.196 0.853 -0.513 0.962 -0.097 RESID 94 (L): -2.439 -0.012 0.095 0.151 1.996 -0.113 RESID 95 (A): -3.261 0.577 -0.401 -0.426 0.204 0.008 RESID 96 (S): -3.222 -0.183 -0.388 -2.325 0.398 -0.342 RESID 97 (W): -5.004 0.744 -0.557 -1.969 0.796 -0.553 RESID 98 (S): 0.188 -0.026 -1.329 -1.476 -0.347 -1.521 RESID 99 (D): 0.980 0.189 0.456 -1.555 -0.837 0.047 RESID 100 (S): 2.392 -0.287 0.171 1.074 -0.141 -0.145 RESID 101 (R): 3.390 0.040 0.091 0.726 0.133 0.723 RESID 102 (F): -0.457 -0.203 -0.352 1.586 2.012 0.365 RESID 103 (Y): -1.184 0.017 ----- 0.019 -0.451 0.145 RESID 104 (P): ----- -0.234 -0.377 1.045 0.082 ----- RESID 105 (A): 2.519 0.873 -0.186 0.105 0.955 0.278 RESID 106 (K): -3.502 0.477 0.347 -1.498 1.787 -0.292 RESID 107 (V): -3.837 -0.039 0.239 0.079 0.307 -0.710 RESID 108 (T): 2.488 0.227 0.700 0.694 -1.553 0.846 RESID 109 (A): -0.591 -0.116 0.081 1.543 0.703 0.316 RESID 110 (V): 4.627 -0.122 1.142 1.798 -2.463 0.346 RESID 111 (N): -0.253 -0.035 ----- 1.224 -1.269 -0.792 RESID 112 (K): ----- 0.209 -1.108 -0.024 -0.381 ----- RESID 113 (D): 0.999 0.067 -0.088 -2.017 -1.126 -0.218 RESID 114 (G): 1.278 ----- 1.146 0.927 ----- -0.090 RESID 115 (T): -3.122 -0.577 1.230 0.870 0.614 -0.249 RESID 116 (Y): -2.266 0.221 1.689 -0.487 -1.765 -0.212 RESID 117 (T): 2.085 -0.306 0.780 2.014 -1.889 0.062 RESID 118 (V): 0.062 0.162 -0.719 -1.703 -0.743 0.246 RESID 119 (K): -0.513 -0.007 2.935 -0.147 -0.765 0.141 RESID 120 (F): 1.777 0.497 1.148 2.024 2.251 0.593 RESID 121 (Y): -2.635 0.153 -2.035 -1.138 -0.743 0.506 RESID 122 (D): 0.192 -0.200 -0.683 -2.444 -2.405 -1.035 RESID 123 (G): 1.878 ----- -0.308 0.513 ----- 0.312 RESID 124 (V): -0.516 -0.273 -0.652 0.903 -0.385 -0.895 RESID 125 (V): 3.893 0.177 1.369 0.338 -1.214 0.128 RESID 126 (Q): 0.909 -0.087 -0.109 0.138 2.415 -0.022 RESID 127 (T): 2.936 -0.035 0.304 1.324 -0.308 0.370 RESID 128 (V): 1.524 -0.025 0.675 -0.263 0.430 0.320 RESID 129 (K): 2.097 -0.426 -0.119 1.762 0.331 0.241 RESID 130 (H): -1.288 0.177 -0.706 0.873 0.279 -0.085 RESID 131 (I): -3.778 0.617 0.677 0.033 1.160 -1.404 RESID 132 (H): 6.005 0.061 -1.341 -0.980 0.344 0.478 RESID 133 (V): 1.458 0.187 0.127 1.016 -0.519 0.289 RESID 134 (K): 3.496 0.056 -0.504 0.515 1.061 0.573 RESID 135 (A): 0.455 0.645 0.868 -0.301 0.377 0.238 RESID 136 (F): 1.601 0.135 -0.418 -0.555 0.869 0.629 RESID 137 (S): 4.124 0.099 ----- -1.184 1.159 -0.080 RESID 138 (K): ----- 0.403 -1.024 -1.905 0.291 ----- RESID 139 (D): 1.628 0.132 ----- -1.556 -0.315 0.012 RESID 140 (Q): 4.697 -0.277 ----- 1.040 -3.129 -0.007 RESID 141 (N): 3.035 -0.016 ----- -0.187 -0.614 -0.689 RESID 142 (I): 0.716 -0.222 2.216 0.089 0.982 -0.814 RESID 143 (V): 5.167 -0.263 0.290 2.557 -2.919 0.661 RESID 144 (G): 0.393 ----- -0.084 -0.746 ----- -0.227 RESID 145 (N): -2.330 -0.094 1.337 0.694 -0.884 0.131 RESID 146 (A): -0.938 -0.061 0.743 0.198 -0.356 -0.009 RESID 364 (A): -1.537 -0.455 ----- 0.533 -1.938 -0.412 RESID 365 (H): ----- -0.061 ----- ----- ----- 0.369 RESID 366 (S): 4.554 -0.067 ----- 2.001 -0.421 0.557 RESID 367 (S): 1.528 -0.265 ----- -0.187 -0.622 -0.148 RESID 372 (K): -2.298 0.086 ----- 0.253 1.000 0.185 RESID 373 (K): 3.636 0.438 ----- -0.044 0.633 0.272 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 63 Average Difference: -0.795 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 71 Average Difference: -0.052 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 56 Average Difference: -0.153 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 67 Average Difference: -0.104 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 64 Average Difference: 0.063 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 64 Average Difference: 0.024 +/- 0.519 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.077 0.359 RESID 85 (S): C 173.840 173.840 174.751 -0.911 RESID 85 (S): CA 58.100 58.100 59.456 -1.356 RESID 85 (S): CB 64.010 64.010 63.096 0.914 RESID 86 (E): N 122.440 122.440 116.649 5.791 RESID 86 (E): HA 4.051 4.051 3.875 0.176 RESID 86 (E): C 175.710 175.710 175.316 0.394 RESID 86 (E): CA 57.119 57.119 57.364 -0.244 RESID 86 (E): CB 30.746 30.746 28.705 2.041 RESID 86 (E): H 8.107 8.107 8.220 -0.113 RESID 87 (F): N 118.700 118.700 111.802 6.898 RESID 87 (F): HA 4.873 4.873 4.187 0.686 RESID 87 (F): C 174.600 174.600 175.021 -0.421 RESID 87 (F): CA 57.125 57.125 58.536 -1.411 RESID 87 (F): CB 40.769 40.769 35.862 4.907 RESID 87 (F): H 7.598 7.598 7.488 0.110 RESID 88 (Q): N 118.630 118.630 116.835 1.795 RESID 88 (Q): HA 4.678 4.678 4.520 0.158 RESID 88 (Q): C 175.670 175.670 176.400 -0.730 RESID 88 (Q): CA 53.455 53.455 54.657 -1.202 RESID 88 (Q): CB 31.900 31.900 30.079 1.821 RESID 88 (Q): H 8.906 8.906 7.859 1.047 RESID 89 (I): N 118.880 118.880 120.401 -1.521 RESID 89 (I): HA 3.396 3.396 3.603 -0.207 RESID 89 (I): C 177.130 177.130 176.438 0.692 RESID 89 (I): CA 63.692 63.692 63.823 -0.131 RESID 89 (I): CB 37.430 37.430 37.595 -0.165 RESID 89 (I): H 8.384 8.384 8.282 0.102 RESID 90 (N): N 119.090 119.090 119.115 -0.025 RESID 90 (N): HA 4.244 4.244 4.402 -0.158 RESID 90 (N): C 173.870 173.870 173.943 -0.073 RESID 90 (N): CA 55.690 55.690 54.714 0.976 RESID 90 (N): CB 37.400 37.400 37.226 0.174 RESID 90 (N): H 9.136 9.136 8.869 0.267 RESID 91 (E): N 122.200 122.200 118.021 4.179 RESID 91 (E): HA 4.204 4.204 4.722 -0.518 RESID 91 (E): C 176.040 176.040 174.981 1.059 RESID 91 (E): CA 57.700 57.700 54.365 3.335 RESID 91 (E): CB 31.380 31.380 32.523 -1.143 RESID 91 (E): H 8.157 8.157 7.787 0.370 RESID 92 (Q): N 124.360 124.360 119.237 5.123 RESID 92 (Q): HA 4.834 4.834 4.898 -0.064 RESID 92 (Q): C 174.920 174.920 175.877 -0.957 RESID 92 (Q): CA 55.726 55.726 57.652 -1.926 RESID 92 (Q): CB 28.992 28.992 29.395 -0.403 RESID 92 (Q): H 8.605 8.605 8.625 -0.020 RESID 93 (V): N 118.540 118.540 113.837 4.703 RESID 93 (V): HA 4.703 4.703 4.511 0.192 RESID 93 (V): C 174.780 174.780 173.858 0.922 RESID 93 (V): CA 59.533 59.533 60.350 -0.817 RESID 93 (V): CB 35.987 35.987 35.180 0.807 RESID 93 (V): H 8.997 8.997 9.022 -0.025 RESID 94 (L): N 118.610 118.610 121.663 -3.053 RESID 94 (L): HA 5.002 5.002 5.176 -0.174 RESID 94 (L): C 175.290 175.290 175.465 -0.175 RESID 94 (L): CA 53.858 53.858 53.662 0.196 RESID 94 (L): CB 44.658 44.658 42.983 1.675 RESID 94 (L): H 8.618 8.618 8.586 0.032 RESID 95 (A): N 122.870 122.870 125.996 -3.126 RESID 95 (A): HA 5.865 5.865 5.319 0.546 RESID 95 (A): C 176.220 176.220 176.569 -0.349 RESID 95 (A): CA 49.950 49.950 50.257 -0.307 RESID 95 (A): CB 23.140 23.140 22.953 0.187 RESID 95 (A): H 9.335 9.335 9.328 0.007 RESID 96 (S): N 117.200 117.200 120.224 -3.024 RESID 96 (S): HA 4.520 4.520 4.781 -0.261 RESID 96 (S): C 174.250 174.250 174.596 -0.346 RESID 96 (S): CA 57.245 57.245 59.760 -2.515 RESID 96 (S): CB 63.974 63.974 63.777 0.197 RESID 96 (S): H 8.513 8.513 8.847 -0.334 RESID 97 (W): N 125.340 125.340 130.121 -4.781 RESID 97 (W): HA 5.237 5.237 4.487 0.750 RESID 97 (W): C 176.630 176.630 177.297 -0.667 RESID 97 (W): CA 54.890 54.890 56.585 -1.695 RESID 97 (W): CB 31.020 31.020 30.316 0.704 RESID 97 (W): H 8.621 8.621 9.026 -0.405 RESID 98 (S): N 118.120 118.120 117.937 0.183 RESID 98 (S): HA 3.912 3.912 3.951 -0.039 RESID 98 (S): C 173.650 173.650 174.732 -1.082 RESID 98 (S): CA 59.400 59.400 60.776 -1.376 RESID 98 (S): CB 62.330 62.330 62.610 -0.280 RESID 98 (S): H 6.530 6.530 7.983 -1.453 RESID 99 (D): N 119.980 119.980 119.121 0.859 RESID 99 (D): HA 4.440 4.440 4.424 0.016 RESID 99 (D): C 176.200 176.200 174.971 1.229 RESID 99 (D): CA 53.420 53.420 53.753 -0.333 RESID 99 (D): CB 40.190 40.190 40.913 -0.723 RESID 99 (D): H 7.834 7.834 7.602 0.232 RESID 100 (S): N 110.670 110.670 113.187 -2.517 RESID 100 (S): HA 3.923 3.923 4.104 -0.181 RESID 100 (S): C 173.090 173.090 173.506 -0.416 RESID 100 (S): CA 60.410 60.410 58.854 1.556 RESID 100 (S): CB 62.350 62.350 63.114 -0.764 RESID 100 (S): H 8.127 8.127 8.098 0.029 RESID 101 (R): N 120.850 120.850 117.503 3.347 RESID 101 (R): HA 4.471 4.471 3.666 0.805 RESID 101 (R): C 174.190 174.190 174.995 -0.805 RESID 101 (R): CA 55.010 55.010 57.072 -2.062 RESID 101 (R): CB 31.000 31.000 29.633 1.367 RESID 101 (R): H 8.097 8.097 8.270 -0.173 RESID 102 (F): N 118.370 118.370 118.365 0.005 RESID 102 (F): HA 4.833 4.833 5.088 -0.255 RESID 102 (F): C 175.840 175.840 176.464 -0.624 RESID 102 (F): CA 57.740 57.740 55.880 1.860 RESID 102 (F): CB 41.020 41.020 39.251 1.769 RESID 102 (F): H 8.400 8.400 7.911 0.489 RESID 103 (Y): N 119.450 119.450 119.201 0.249 RESID 103 (Y): HA 5.140 5.140 5.357 -0.217 RESID 103 (Y): CA 55.710 55.710 55.613 0.097 RESID 103 (Y): CB 41.660 41.660 42.393 -0.733 RESID 103 (Y): H 9.263 9.263 9.034 0.229 RESID 104 (P): HA 5.028 5.028 5.230 -0.202 RESID 104 (P): C 175.500 175.500 175.876 -0.376 RESID 104 (P): CA 63.860 63.860 62.795 1.065 RESID 104 (P): CB 32.600 32.600 32.569 0.031 RESID 105 (A): N 124.530 124.530 122.001 2.529 RESID 105 (A): HA 4.798 4.798 3.929 0.869 RESID 105 (A): C 174.470 174.470 174.417 0.053 RESID 105 (A): CA 50.880 50.880 50.834 0.046 RESID 105 (A): CB 23.400 23.400 22.251 1.149 RESID 105 (A): H 9.121 9.121 8.854 0.267 RESID 106 (K): N 117.940 117.940 120.215 -2.275 RESID 106 (K): HA 5.217 5.217 4.957 0.261 RESID 106 (K): C 176.420 176.420 175.864 0.556 RESID 106 (K): CA 54.000 54.000 54.416 -0.416 RESID 106 (K): CB 36.080 36.080 35.217 0.863 RESID 106 (K): H 8.064 8.064 8.318 -0.254 RESID 107 (V): N 123.950 123.950 126.985 -3.035 RESID 107 (V): HA 3.956 3.956 4.074 -0.118 RESID 107 (V): C 177.040 177.040 176.735 0.305 RESID 107 (V): CA 64.060 64.060 64.013 0.047 RESID 107 (V): CB 31.930 31.930 31.608 0.322 RESID 107 (V): H 8.264 8.264 8.926 -0.662 RESID 108 (T): N 121.600 121.600 118.291 3.309 RESID 108 (T): HA 4.680 4.680 4.547 0.133 RESID 108 (T): C 175.270 175.270 174.588 0.682 RESID 108 (T): CA 62.180 62.180 61.355 0.825 RESID 108 (T): CB 68.940 68.940 70.430 -1.490 RESID 108 (T): H 9.633 9.633 8.918 0.715 RESID 109 (A): N 123.390 123.390 123.900 -0.510 RESID 109 (A): HA 4.439 4.439 4.627 -0.188 RESID 109 (A): C 174.910 174.910 174.821 0.089 RESID 109 (A): CA 53.410 53.410 51.780 1.630 RESID 109 (A): CB 22.215 22.215 21.529 0.686 RESID 109 (A): H 8.058 8.058 7.673 0.385 RESID 110 (V): N 123.310 123.310 118.426 4.884 RESID 110 (V): HA 4.100 4.100 4.243 -0.143 RESID 110 (V): C 175.510 175.510 174.457 1.053 RESID 110 (V): CA 62.680 62.680 61.344 1.336 RESID 110 (V): CB 32.730 32.730 35.390 -2.660 RESID 110 (V): H 8.541 8.541 8.245 0.296 RESID 111 (N): N 123.230 123.230 124.165 -0.935 RESID 111 (N): HA 4.937 4.937 4.993 -0.056 RESID 111 (N): CA 53.095 53.095 51.927 1.168 RESID 111 (N): CB 39.550 39.550 40.673 -1.123 RESID 111 (N): H 7.957 7.957 8.762 -0.805 RESID 112 (K): HA 4.184 4.184 3.947 0.237 RESID 112 (K): C 176.120 176.120 177.210 -1.090 RESID 112 (K): CA 58.310 58.310 58.348 -0.038 RESID 112 (K): CB 31.910 31.910 32.265 -0.355 RESID 113 (D): N 117.410 117.410 116.549 0.861 RESID 113 (D): HA 4.532 4.532 4.458 0.074 RESID 113 (D): C 177.040 177.040 177.126 -0.086 RESID 113 (D): CA 52.887 52.887 54.941 -2.054 RESID 113 (D): CB 39.990 39.990 41.119 -1.129 RESID 113 (D): H 7.867 7.867 8.094 -0.227 RESID 114 (G): N 107.300 107.300 106.104 1.196 RESID 114 (G): C 174.640 174.640 173.440 1.200 RESID 114 (G): CA 45.790 45.790 44.859 0.931 RESID 114 (G): H 7.944 7.944 8.075 -0.131 RESID 115 (T): N 108.940 108.940 112.136 -3.196 RESID 115 (T): HA 4.824 4.824 5.371 -0.547 RESID 115 (T): C 173.650 173.650 172.262 1.388 RESID 115 (T): CA 60.640 60.640 59.952 0.688 RESID 115 (T): CB 72.740 72.740 72.288 0.452 RESID 115 (T): H 7.381 7.381 7.730 -0.349 RESID 116 (Y): N 116.170 116.170 118.191 -2.021 RESID 116 (Y): HA 5.175 5.175 4.894 0.281 RESID 116 (Y): C 175.890 175.890 174.379 1.511 RESID 116 (Y): CA 57.010 57.010 57.703 -0.693 RESID 116 (Y): CB 42.170 42.170 43.805 -1.635 RESID 116 (Y): H 9.058 9.058 9.304 -0.246 RESID 117 (T): N 120.780 120.780 118.584 2.196 RESID 117 (T): HA 5.116 5.116 5.378 -0.262 RESID 117 (T): C 173.990 173.990 173.310 0.680 RESID 117 (T): CA 63.060 63.060 61.294 1.766 RESID 117 (T): CB 69.255 69.255 71.182 -1.927 RESID 117 (T): H 9.035 9.035 8.964 0.071 RESID 118 (V): N 120.000 120.000 119.795 0.205 RESID 118 (V): HA 5.249 5.249 5.123 0.126 RESID 118 (V): C 172.390 172.390 173.125 -0.735 RESID 118 (V): CA 57.740 57.740 59.556 -1.816 RESID 118 (V): CB 34.930 34.930 35.606 -0.676 RESID 118 (V): H 9.183 9.183 9.061 0.122 RESID 119 (K): N 121.000 121.000 121.488 -0.488 RESID 119 (K): HA 5.062 5.062 5.089 -0.027 RESID 119 (K): C 178.050 178.050 174.939 3.111 RESID 119 (K): CA 54.210 54.210 54.106 0.104 RESID 119 (K): CB 34.920 34.920 36.176 -1.256 RESID 119 (K): H 8.802 8.802 8.727 0.075 RESID 120 (F): N 127.480 127.480 124.482 2.998 RESID 120 (F): HA 4.746 4.746 4.365 0.381 RESID 120 (F): C 178.110 178.110 176.755 1.355 RESID 120 (F): CA 59.610 59.610 56.978 2.632 RESID 120 (F): CB 42.040 42.040 40.282 1.758 RESID 120 (F): H 9.634 9.634 9.175 0.459 RESID 121 (Y): N 119.600 119.600 122.478 -2.878 RESID 121 (Y): HA 4.404 4.404 4.182 0.222 RESID 121 (Y): C 174.890 174.890 176.904 -2.014 RESID 121 (Y): CA 59.912 59.912 60.877 -0.965 RESID 121 (Y): CB 37.440 37.440 37.935 -0.495 RESID 121 (Y): H 8.679 8.679 8.210 0.469 RESID 122 (D): N 117.780 117.780 117.483 0.297 RESID 122 (D): HA 4.313 4.313 4.528 -0.215 RESID 122 (D): C 176.810 176.810 177.446 -0.636 RESID 122 (D): CA 52.670 52.670 55.056 -2.386 RESID 122 (D): CB 38.710 38.710 41.375 -2.665 RESID 122 (D): H 7.128 7.128 7.959 -0.831 RESID 123 (G): N 108.200 108.200 105.949 2.251 RESID 123 (G): C 173.670 173.670 174.227 -0.557 RESID 123 (G): CA 45.250 45.250 44.745 0.505 RESID 123 (G): H 8.242 8.242 8.099 0.143 RESID 124 (V): N 121.320 121.320 122.057 -0.737 RESID 124 (V): HA 3.843 3.843 4.080 -0.237 RESID 124 (V): C 174.610 174.610 175.207 -0.597 RESID 124 (V): CA 63.970 63.970 63.523 0.447 RESID 124 (V): CB 32.240 32.240 32.774 -0.534 RESID 124 (V): H 6.877 6.877 7.857 -0.980 RESID 125 (V): N 129.030 129.030 125.307 3.723 RESID 125 (V): HA 5.269 5.269 5.112 0.157 RESID 125 (V): C 176.640 176.640 175.083 1.557 RESID 125 (V): CA 61.080 61.080 60.855 0.225 RESID 125 (V): CB 33.420 33.420 35.132 -1.712 RESID 125 (V): H 8.529 8.529 8.409 0.120 RESID 126 (Q): N 125.880 125.880 124.486 1.394 RESID 126 (Q): HA 4.837 4.837 4.894 -0.057 RESID 126 (Q): C 173.960 173.960 174.024 -0.064 RESID 126 (Q): CA 54.640 54.640 54.351 0.289 RESID 126 (Q): CB 34.680 34.680 32.486 2.194 RESID 126 (Q): H 8.989 8.989 9.086 -0.097 RESID 127 (T): N 121.970 121.970 119.171 2.799 RESID 127 (T): HA 5.347 5.347 5.361 -0.014 RESID 127 (T): C 174.500 174.500 173.980 0.520 RESID 127 (T): CA 62.730 62.730 61.263 1.467 RESID 127 (T): CB 69.540 69.540 69.973 -0.433 RESID 127 (T): H 8.912 8.912 8.503 0.409 RESID 128 (V): N 121.810 121.810 121.153 0.657 RESID 128 (V): HA 5.002 5.002 5.048 -0.046 RESID 128 (V): C 174.840 174.840 174.140 0.700 RESID 128 (V): CA 59.050 59.050 59.563 -0.513 RESID 128 (V): CB 35.840 35.840 35.071 0.769 RESID 128 (V): H 9.513 9.513 9.196 0.317 RESID 129 (K): N 121.050 121.050 119.348 1.702 RESID 129 (K): HA 4.436 4.436 4.923 -0.487 RESID 129 (K): C 178.110 178.110 178.412 -0.302 RESID 129 (K): CA 57.110 57.110 55.020 2.090 RESID 129 (K): CB 34.170 34.170 33.957 0.213 RESID 129 (K): H 9.021 9.021 8.847 0.174 RESID 130 (H): N 119.600 119.600 120.969 -1.369 RESID 130 (H): HA 4.476 4.476 4.405 0.071 RESID 130 (H): C 176.820 176.820 177.543 -0.723 RESID 130 (H): CA 60.350 60.350 59.676 0.674 RESID 130 (H): CB 30.460 30.460 30.192 0.268 RESID 130 (H): H 8.679 8.679 8.667 0.012 RESID 131 (I): N 109.320 109.320 113.127 -3.807 RESID 131 (I): HA 4.260 4.260 3.643 0.617 RESID 131 (I): C 176.350 176.350 175.736 0.614 RESID 131 (I): CA 62.710 62.710 62.792 -0.082 RESID 131 (I): CB 38.060 38.060 36.920 1.139 RESID 131 (I): H 6.790 6.790 8.227 -1.437 RESID 132 (H): N 121.710 121.710 115.695 6.015 RESID 132 (H): HA 4.972 4.972 4.910 0.062 RESID 132 (H): C 172.680 172.680 174.063 -1.383 RESID 132 (H): CA 55.110 55.110 56.214 -1.104 RESID 132 (H): CB 31.830 31.830 31.370 0.460 RESID 132 (H): H 8.064 8.064 7.565 0.499 RESID 133 (V): N 118.360 118.360 116.788 1.572 RESID 133 (V): HA 5.004 5.004 4.810 0.194 RESID 133 (V): C 173.990 173.990 174.015 -0.025 RESID 133 (V): CA 61.300 61.300 60.045 1.255 RESID 133 (V): CB 34.050 34.050 34.539 -0.489 RESID 133 (V): H 7.614 7.614 7.395 0.219 RESID 134 (K): N 123.720 123.720 120.524 3.196 RESID 134 (K): HA 4.820 4.820 4.696 0.124 RESID 134 (K): C 173.820 173.820 174.437 -0.617 RESID 134 (K): CA 54.220 54.220 53.578 0.642 RESID 134 (K): CB 36.630 36.630 35.675 0.955 RESID 134 (K): H 9.207 9.207 8.664 0.543 RESID 135 (A): N 121.610 121.610 121.045 0.565 RESID 135 (A): HA 4.436 4.436 3.915 0.521 RESID 135 (A): C 177.670 177.670 177.034 0.636 RESID 135 (A): CA 52.200 52.200 52.380 -0.180 RESID 135 (A): CB 19.110 19.110 18.818 0.292 RESID 135 (A): H 8.560 8.560 8.379 0.181 RESID 136 (F): N 120.080 120.080 119.446 0.634 RESID 136 (F): HA 4.263 4.263 4.120 0.143 RESID 136 (F): C 175.380 175.380 175.798 -0.418 RESID 136 (F): CA 58.860 58.860 59.131 -0.271 RESID 136 (F): CB 40.150 40.150 39.330 0.820 RESID 136 (F): H 8.680 8.680 7.838 0.842 RESID 137 (S): N 117.820 117.820 113.382 4.438 RESID 137 (S): HA 4.367 4.367 4.257 0.110 RESID 137 (S): CA 57.350 57.350 58.644 -1.294 RESID 137 (S): CB 64.220 64.220 63.371 0.849 RESID 137 (S): H 7.298 7.298 7.120 0.178 RESID 138 (K): HA 4.178 4.178 3.763 0.415 RESID 138 (K): C 176.260 176.260 177.790 -1.530 RESID 138 (K): CA 56.740 56.740 59.310 -2.570 RESID 138 (K): CB 32.800 32.800 32.712 0.088 RESID 139 (D): N 120.500 120.500 116.809 3.691 RESID 139 (D): HA 4.525 4.525 4.402 0.123 RESID 139 (D): CA 54.640 54.640 55.765 -1.125 RESID 139 (D): CB 40.980 40.980 41.266 -0.286 RESID 139 (D): H 8.245 8.245 8.496 -0.251 RESID 140 (Q): N 120.290 120.290 114.606 5.684 RESID 140 (Q): HA 4.247 4.247 4.526 -0.279 RESID 140 (Q): CA 56.060 56.060 54.626 1.434 RESID 140 (Q): CB 29.390 29.390 32.462 -3.072 RESID 140 (Q): H 8.212 8.212 8.203 0.009 RESID 141 (N): N 121.710 121.710 118.858 2.852 RESID 141 (N): HA 4.721 4.721 4.772 -0.051 RESID 141 (N): CA 53.079 53.079 53.864 -0.785 RESID 141 (N): CB 38.910 38.910 39.515 -0.605 RESID 141 (N): H 8.064 8.064 8.697 -0.633 RESID 142 (I): N 120.890 120.890 120.419 0.471 RESID 142 (I): HA 4.172 4.172 4.585 -0.413 RESID 142 (I): C 176.330 176.330 175.186 1.144 RESID 142 (I): CA 61.350 61.350 61.707 -0.357 RESID 142 (I): CB 38.575 38.575 38.413 0.162 RESID 142 (I): H 8.010 8.010 8.898 -0.888 RESID 143 (V): N 123.520 123.520 120.454 3.066 RESID 143 (V): HA 4.108 4.108 4.286 -0.178 RESID 143 (V): C 176.740 176.740 176.365 0.375 RESID 143 (V): CA 62.710 62.710 62.515 0.195 RESID 143 (V): CB 32.570 32.570 34.090 -1.520 RESID 143 (V): H 8.157 8.157 8.806 -0.649 RESID 144 (G): N 112.060 112.060 109.184 2.876 RESID 144 (G): C 173.940 173.940 174.306 -0.366 RESID 144 (G): CA 45.480 45.480 46.370 -0.890 RESID 144 (G): H 8.408 8.408 8.621 -0.213 RESID 145 (N): N 118.830 118.830 115.823 3.007 RESID 145 (N): HA 4.716 4.716 4.718 -0.002 RESID 145 (N): C 175.220 175.220 172.960 2.260 RESID 145 (N): CA 53.160 53.160 52.393 0.767 RESID 145 (N): CB 39.000 39.000 41.275 -2.275 RESID 145 (N): H 8.305 8.305 7.857 0.448 RESID 146 (A): N 124.400 124.400 123.031 1.369 RESID 146 (A): HA 4.340 4.340 4.551 -0.211 RESID 146 (A): C 177.870 177.870 176.656 1.214 RESID 146 (A): CA 53.020 53.020 51.337 1.683 RESID 146 (A): CB 19.090 19.090 19.008 0.082 RESID 146 (A): H 8.341 8.341 8.626 -0.285 RESID 364 (A): N 124.540 124.540 128.070 -3.530 RESID 364 (A): HA 4.264 4.264 4.810 -0.546 RESID 364 (A): CA 52.655 52.655 51.920 0.734 RESID 364 (A): CB 19.130 19.130 21.561 -2.431 RESID 364 (A): H 8.267 8.267 8.639 -0.372 RESID 365 (H): HA 4.824 4.824 4.947 -0.123 RESID 365 (H): H 8.447 8.447 8.030 0.417 RESID 366 (S): N 117.450 117.450 114.242 3.208 RESID 366 (S): HA 4.460 4.460 4.567 -0.107 RESID 366 (S): CA 58.330 58.330 57.135 1.195 RESID 366 (S): CB 64.030 64.030 65.885 -1.855 RESID 366 (S): H 8.287 8.287 7.736 0.551 RESID 367 (S): N 117.450 117.450 115.346 2.104 RESID 367 (S): HA 4.460 4.460 4.597 -0.137 RESID 367 (S): CA 58.330 58.330 58.771 -0.441 RESID 367 (S): CB 64.030 64.030 63.449 0.581 RESID 367 (S): H 8.287 8.287 8.146 0.141 RESID 372 (K): N 123.390 123.390 123.258 0.132 RESID 372 (K): HA 4.348 4.348 4.194 0.154 RESID 372 (K): CA 56.640 56.640 57.664 -1.024 RESID 372 (K): CB 33.150 33.150 32.344 0.806 RESID 372 (K): H 8.416 8.416 8.305 0.111 RESID 373 (K): N 123.390 123.390 118.616 4.774 RESID 373 (K): HA 4.348 4.348 4.170 0.178 RESID 373 (K): CA 56.286 56.286 56.019 0.267 RESID 373 (K): CB 33.150 33.150 32.381 0.769 RESID 373 (K): H 8.416 8.416 8.139 0.277 N HA C CA CB H RESID 86 (E): 5.791 0.176 0.394 -0.244 2.041 -0.113 RESID 87 (F): 6.898 0.686 -0.421 -1.411 4.907 0.110 RESID 88 (Q): 1.795 0.158 -0.730 -1.202 1.821 1.047 RESID 89 (I): -1.521 -0.207 0.692 -0.131 -0.165 0.102 RESID 90 (N): -0.025 -0.158 -0.073 0.976 0.174 0.267 RESID 91 (E): 4.179 -0.518 1.059 3.335 -1.143 0.370 RESID 92 (Q): 5.123 -0.064 -0.957 -1.926 -0.403 -0.020 RESID 93 (V): 4.703 0.192 0.922 -0.817 0.807 -0.025 RESID 94 (L): -3.053 -0.174 -0.175 0.196 1.675 0.032 RESID 95 (A): -3.126 0.546 -0.349 -0.307 0.187 0.007 RESID 96 (S): -3.024 -0.261 -0.346 -2.515 0.197 -0.334 RESID 97 (W): -4.781 0.750 -0.667 -1.695 0.704 -0.405 RESID 98 (S): 0.183 -0.039 -1.082 -1.376 -0.280 -1.453 RESID 99 (D): 0.859 0.016 1.229 -0.333 -0.723 0.232 RESID 100 (S): -2.517 -0.181 -0.416 1.556 -0.764 0.029 RESID 101 (R): 3.347 0.805 -0.805 -2.062 1.367 -0.173 RESID 102 (F): 0.005 -0.255 -0.624 1.860 1.769 0.489 RESID 103 (Y): 0.249 -0.217 ----- 0.097 -0.733 0.229 RESID 104 (P): ----- -0.202 -0.376 1.065 0.031 ----- RESID 105 (A): 2.529 0.869 0.053 0.046 1.149 0.267 RESID 106 (K): -2.275 0.261 0.556 -0.416 0.863 -0.254 RESID 107 (V): -3.035 -0.118 0.305 0.047 0.322 -0.662 RESID 108 (T): 3.309 0.133 0.682 0.825 -1.490 0.715 RESID 109 (A): -0.510 -0.188 0.089 1.630 0.686 0.385 RESID 110 (V): 4.884 -0.143 1.053 1.336 -2.660 0.296 RESID 111 (N): -0.935 -0.056 ----- 1.168 -1.123 -0.805 RESID 112 (K): ----- 0.237 -1.090 -0.038 -0.355 ----- RESID 113 (D): 0.861 0.074 -0.086 -2.054 -1.129 -0.227 RESID 114 (G): 1.196 ----- 1.200 0.931 ----- -0.131 RESID 115 (T): -3.196 -0.547 1.388 0.688 0.452 -0.349 RESID 116 (Y): -2.021 0.281 1.511 -0.693 -1.635 -0.246 RESID 117 (T): 2.196 -0.262 0.680 1.766 -1.927 0.071 RESID 118 (V): 0.205 0.126 -0.735 -1.816 -0.676 0.122 RESID 119 (K): -0.488 -0.027 3.111 0.104 -1.256 0.075 RESID 120 (F): 2.998 0.381 1.355 2.632 1.758 0.459 RESID 121 (Y): -2.878 0.222 -2.014 -0.965 -0.495 0.469 RESID 122 (D): 0.297 -0.215 -0.636 -2.386 -2.665 -0.831 RESID 123 (G): 2.251 ----- -0.557 0.505 ----- 0.143 RESID 124 (V): -0.737 -0.237 -0.597 0.447 -0.534 -0.980 RESID 125 (V): 3.723 0.157 1.557 0.225 -1.712 0.120 RESID 126 (Q): 1.394 -0.057 -0.064 0.289 2.194 -0.097 RESID 127 (T): 2.799 -0.014 0.520 1.467 -0.433 0.409 RESID 128 (V): 0.657 -0.046 0.700 -0.513 0.769 0.317 RESID 129 (K): 1.702 -0.487 -0.302 2.090 0.213 0.174 RESID 130 (H): -1.369 0.071 -0.723 0.674 0.268 0.012 RESID 131 (I): -3.807 0.617 0.614 -0.082 1.139 -1.437 RESID 132 (H): 6.015 0.062 -1.383 -1.104 0.460 0.499 RESID 133 (V): 1.572 0.194 -0.025 1.255 -0.489 0.219 RESID 134 (K): 3.196 0.124 -0.617 0.642 0.955 0.543 RESID 135 (A): 0.565 0.521 0.636 -0.180 0.292 0.181 RESID 136 (F): 0.634 0.143 -0.418 -0.271 0.820 0.842 RESID 137 (S): 4.438 0.110 ----- -1.294 0.849 0.178 RESID 138 (K): ----- 0.415 -1.530 -2.570 0.088 ----- RESID 139 (D): 3.691 0.123 ----- -1.125 -0.286 -0.251 RESID 140 (Q): 5.684 -0.279 ----- 1.434 -3.072 0.009 RESID 141 (N): 2.852 -0.051 ----- -0.785 -0.605 -0.633 RESID 142 (I): 0.471 -0.413 1.144 -0.357 0.162 -0.888 RESID 143 (V): 3.066 -0.178 0.375 0.195 -1.520 -0.649 RESID 144 (G): 2.876 ----- -0.366 -0.890 ----- -0.213 RESID 145 (N): 3.007 -0.002 2.260 0.767 -2.275 0.448 RESID 146 (A): 1.369 -0.211 1.214 1.683 0.082 -0.285 RESID 364 (A): -3.530 -0.546 ----- 0.734 -2.431 -0.372 RESID 365 (H): ----- -0.123 ----- ----- ----- 0.417 RESID 366 (S): 3.208 -0.107 ----- 1.195 -1.855 0.551 RESID 367 (S): 2.104 -0.137 ----- -0.441 0.581 0.141 RESID 372 (K): 0.132 0.154 ----- -1.024 0.806 0.111 RESID 373 (K): 4.774 0.178 ----- 0.267 0.769 0.277 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 63 Average Difference: -1.126 +/- 2.808 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 71 Average Difference: -0.048 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 56 Average Difference: -0.111 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 67 Average Difference: 0.004 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 64 Average Difference: 0.040 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 64 Average Difference: 0.007 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.311 0.125 RESID 85 (S): C 173.840 173.840 172.423 1.417 RESID 85 (S): CA 58.100 58.100 57.981 0.119 RESID 85 (S): CB 64.010 64.010 64.037 -0.027 RESID 86 (E): N 122.440 122.440 121.320 1.120 RESID 86 (E): HA 4.051 4.051 4.218 -0.167 RESID 86 (E): C 175.710 175.710 174.379 1.331 RESID 86 (E): CA 57.119 57.119 55.332 1.787 RESID 86 (E): CB 30.746 30.746 31.458 -0.712 RESID 86 (E): H 8.107 8.107 7.584 0.523 RESID 87 (F): N 118.700 118.700 122.508 -3.808 RESID 87 (F): HA 4.873 4.873 4.827 0.046 RESID 87 (F): C 174.600 174.600 175.480 -0.880 RESID 87 (F): CA 57.125 57.125 57.535 -0.410 RESID 87 (F): CB 40.769 40.769 40.413 0.357 RESID 87 (F): H 7.598 7.598 8.467 -0.869 RESID 88 (Q): N 118.630 118.630 120.977 -2.347 RESID 88 (Q): HA 4.678 4.678 4.658 0.020 RESID 88 (Q): C 175.670 175.670 174.797 0.873 RESID 88 (Q): CA 53.455 53.455 53.819 -0.364 RESID 88 (Q): CB 31.900 31.900 31.993 -0.093 RESID 88 (Q): H 8.906 8.906 8.518 0.388 RESID 89 (I): N 118.880 118.880 121.046 -2.166 RESID 89 (I): HA 3.396 3.396 3.619 -0.223 RESID 89 (I): C 177.130 177.130 176.326 0.804 RESID 89 (I): CA 63.692 63.692 63.919 -0.227 RESID 89 (I): CB 37.430 37.430 37.429 0.001 RESID 89 (I): H 8.384 8.384 8.401 -0.017 RESID 90 (N): N 119.090 119.090 119.039 0.051 RESID 90 (N): HA 4.244 4.244 4.395 -0.151 RESID 90 (N): C 173.870 173.870 173.939 -0.069 RESID 90 (N): CA 55.690 55.690 54.743 0.947 RESID 90 (N): CB 37.400 37.400 37.213 0.187 RESID 90 (N): H 9.136 9.136 8.929 0.207 RESID 91 (E): N 122.200 122.200 118.442 3.758 RESID 91 (E): HA 4.204 4.204 4.698 -0.494 RESID 91 (E): C 176.040 176.040 174.976 1.064 RESID 91 (E): CA 57.700 57.700 53.870 3.830 RESID 91 (E): CB 31.380 31.380 32.979 -1.599 RESID 91 (E): H 8.157 8.157 7.758 0.399 RESID 92 (Q): N 124.360 124.360 120.848 3.512 RESID 92 (Q): HA 4.834 4.834 5.008 -0.174 RESID 92 (Q): C 174.920 174.920 176.092 -1.172 RESID 92 (Q): CA 55.726 55.726 57.413 -1.687 RESID 92 (Q): CB 28.992 28.992 29.675 -0.683 RESID 92 (Q): H 8.605 8.605 8.786 -0.181 RESID 93 (V): N 118.540 118.540 113.891 4.649 RESID 93 (V): HA 4.703 4.703 4.396 0.307 RESID 93 (V): C 174.780 174.780 173.862 0.918 RESID 93 (V): CA 59.533 59.533 59.522 0.011 RESID 93 (V): CB 35.987 35.987 35.432 0.555 RESID 93 (V): H 8.997 8.997 9.019 -0.022 RESID 94 (L): N 118.610 118.610 120.439 -1.829 RESID 94 (L): HA 5.002 5.002 5.253 -0.251 RESID 94 (L): C 175.290 175.290 175.292 -0.002 RESID 94 (L): CA 53.858 53.858 53.534 0.324 RESID 94 (L): CB 44.658 44.658 43.884 0.774 RESID 94 (L): H 8.618 8.618 8.649 -0.031 RESID 95 (A): N 122.870 122.870 126.458 -3.588 RESID 95 (A): HA 5.865 5.865 5.603 0.262 RESID 95 (A): C 176.220 176.220 176.768 -0.548 RESID 95 (A): CA 49.950 49.950 50.255 -0.305 RESID 95 (A): CB 23.140 23.140 22.772 0.368 RESID 95 (A): H 9.335 9.335 9.456 -0.121 RESID 96 (S): N 117.200 117.200 118.923 -1.723 RESID 96 (S): HA 4.520 4.520 4.529 -0.009 RESID 96 (S): C 174.250 174.250 173.885 0.365 RESID 96 (S): CA 57.245 57.245 59.120 -1.875 RESID 96 (S): CB 63.974 63.974 63.874 0.099 RESID 96 (S): H 8.513 8.513 8.958 -0.445 RESID 97 (W): N 125.340 125.340 128.688 -3.348 RESID 97 (W): HA 5.237 5.237 5.113 0.124 RESID 97 (W): C 176.630 176.630 176.876 -0.246 RESID 97 (W): CA 54.890 54.890 56.338 -1.448 RESID 97 (W): CB 31.020 31.020 31.768 -0.748 RESID 97 (W): H 8.621 8.621 8.840 -0.219 RESID 98 (S): N 118.120 118.120 118.605 -0.485 RESID 98 (S): HA 3.912 3.912 3.939 -0.027 RESID 98 (S): C 173.650 173.650 175.373 -1.723 RESID 98 (S): CA 59.400 59.400 60.556 -1.157 RESID 98 (S): CB 62.330 62.330 62.924 -0.594 RESID 98 (S): H 6.530 6.530 8.376 -1.846 RESID 99 (D): N 119.980 119.980 118.540 1.440 RESID 99 (D): HA 4.440 4.440 4.210 0.230 RESID 99 (D): C 176.200 176.200 176.667 -0.467 RESID 99 (D): CA 53.420 53.420 55.964 -2.544 RESID 99 (D): CB 40.190 40.190 41.352 -1.162 RESID 99 (D): H 7.834 7.834 7.512 0.322 RESID 100 (S): N 110.670 110.670 109.637 1.033 RESID 100 (S): HA 3.923 3.923 4.468 -0.545 RESID 100 (S): C 173.090 173.090 173.847 -0.757 RESID 100 (S): CA 60.410 60.410 58.933 1.477 RESID 100 (S): CB 62.350 62.350 64.572 -2.222 RESID 100 (S): H 8.127 8.127 8.376 -0.249 RESID 101 (R): N 120.850 120.850 120.848 0.002 RESID 101 (R): HA 4.471 4.471 4.454 0.017 RESID 101 (R): C 174.190 174.190 174.797 -0.607 RESID 101 (R): CA 55.010 55.010 54.620 0.390 RESID 101 (R): CB 31.000 31.000 30.703 0.297 RESID 101 (R): H 8.097 8.097 8.084 0.013 RESID 102 (F): N 118.370 118.370 119.481 -1.111 RESID 102 (F): HA 4.833 4.833 4.539 0.294 RESID 102 (F): C 175.840 175.840 175.887 -0.047 RESID 102 (F): CA 57.740 57.740 59.740 -2.000 RESID 102 (F): CB 41.020 41.020 38.975 2.045 RESID 102 (F): H 8.400 8.400 7.914 0.486 RESID 103 (Y): N 119.450 119.450 121.204 -1.754 RESID 103 (Y): HA 5.140 5.140 5.078 0.062 RESID 103 (Y): CA 55.710 55.710 55.807 -0.097 RESID 103 (Y): CB 41.660 41.660 42.154 -0.494 RESID 103 (Y): H 9.263 9.263 9.044 0.219 RESID 104 (P): HA 5.028 5.028 5.243 -0.215 RESID 104 (P): C 175.500 175.500 175.917 -0.417 RESID 104 (P): CA 63.860 63.860 62.751 1.109 RESID 104 (P): CB 32.600 32.600 32.551 0.049 RESID 105 (A): N 124.530 124.530 122.044 2.486 RESID 105 (A): HA 4.798 4.798 4.042 0.756 RESID 105 (A): C 174.470 174.470 174.580 -0.110 RESID 105 (A): CA 50.880 50.880 50.818 0.062 RESID 105 (A): CB 23.400 23.400 22.526 0.874 RESID 105 (A): H 9.121 9.121 8.801 0.320 RESID 106 (K): N 117.940 117.940 120.507 -2.567 RESID 106 (K): HA 5.217 5.217 4.912 0.305 RESID 106 (K): C 176.420 176.420 176.051 0.369 RESID 106 (K): CA 54.000 54.000 54.522 -0.522 RESID 106 (K): CB 36.080 36.080 34.962 1.118 RESID 106 (K): H 8.064 8.064 8.465 -0.401 RESID 107 (V): N 123.950 123.950 127.904 -3.954 RESID 107 (V): HA 3.956 3.956 4.157 -0.201 RESID 107 (V): C 177.040 177.040 176.971 0.069 RESID 107 (V): CA 64.060 64.060 63.543 0.517 RESID 107 (V): CB 31.930 31.930 31.305 0.625 RESID 107 (V): H 8.264 8.264 8.953 -0.689 RESID 108 (T): N 121.600 121.600 117.745 3.855 RESID 108 (T): HA 4.680 4.680 4.476 0.204 RESID 108 (T): C 175.270 175.270 174.429 0.841 RESID 108 (T): CA 62.180 62.180 61.524 0.656 RESID 108 (T): CB 68.940 68.940 70.597 -1.657 RESID 108 (T): H 9.633 9.633 8.918 0.715 RESID 109 (A): N 123.390 123.390 123.821 -0.431 RESID 109 (A): HA 4.439 4.439 4.609 -0.170 RESID 109 (A): C 174.910 174.910 174.778 0.132 RESID 109 (A): CA 53.410 53.410 51.953 1.457 RESID 109 (A): CB 22.215 22.215 21.410 0.805 RESID 109 (A): H 8.058 8.058 7.693 0.365 RESID 110 (V): N 123.310 123.310 118.395 4.915 RESID 110 (V): HA 4.100 4.100 4.099 0.001 RESID 110 (V): C 175.510 175.510 174.487 1.023 RESID 110 (V): CA 62.680 62.680 61.365 1.315 RESID 110 (V): CB 32.730 32.730 35.331 -2.601 RESID 110 (V): H 8.541 8.541 8.245 0.296 RESID 111 (N): N 123.230 123.230 124.472 -1.242 RESID 111 (N): HA 4.937 4.937 4.965 -0.028 RESID 111 (N): CA 53.095 53.095 52.087 1.008 RESID 111 (N): CB 39.550 39.550 40.395 -0.846 RESID 111 (N): H 7.957 7.957 8.686 -0.729 RESID 112 (K): HA 4.184 4.184 3.901 0.283 RESID 112 (K): C 176.120 176.120 177.207 -1.087 RESID 112 (K): CA 58.310 58.310 58.108 0.202 RESID 112 (K): CB 31.910 31.910 32.350 -0.440 RESID 113 (D): N 117.410 117.410 116.757 0.653 RESID 113 (D): HA 4.532 4.532 4.441 0.091 RESID 113 (D): C 177.040 177.040 177.162 -0.122 RESID 113 (D): CA 52.887 52.887 55.127 -2.240 RESID 113 (D): CB 39.990 39.990 41.063 -1.073 RESID 113 (D): H 7.867 7.867 8.083 -0.216 RESID 114 (G): N 107.300 107.300 105.773 1.527 RESID 114 (G): C 174.640 174.640 173.420 1.220 RESID 114 (G): CA 45.790 45.790 44.917 0.873 RESID 114 (G): H 7.944 7.944 8.111 -0.167 RESID 115 (T): N 108.940 108.940 112.300 -3.360 RESID 115 (T): HA 4.824 4.824 5.373 -0.549 RESID 115 (T): C 173.650 173.650 172.138 1.512 RESID 115 (T): CA 60.640 60.640 60.067 0.573 RESID 115 (T): CB 72.740 72.740 72.310 0.430 RESID 115 (T): H 7.381 7.381 7.930 -0.549 RESID 116 (Y): N 116.170 116.170 118.051 -1.881 RESID 116 (Y): HA 5.175 5.175 4.867 0.308 RESID 116 (Y): C 175.890 175.890 174.249 1.641 RESID 116 (Y): CA 57.010 57.010 57.795 -0.785 RESID 116 (Y): CB 42.170 42.170 43.796 -1.626 RESID 116 (Y): H 9.058 9.058 9.428 -0.370 RESID 117 (T): N 120.780 120.780 118.484 2.296 RESID 117 (T): HA 5.116 5.116 5.365 -0.249 RESID 117 (T): C 173.990 173.990 173.358 0.632 RESID 117 (T): CA 63.060 63.060 61.275 1.785 RESID 117 (T): CB 69.255 69.255 70.735 -1.480 RESID 117 (T): H 9.035 9.035 8.973 0.062 RESID 118 (V): N 120.000 120.000 119.939 0.061 RESID 118 (V): HA 5.249 5.249 5.084 0.165 RESID 118 (V): C 172.390 172.390 173.191 -0.801 RESID 118 (V): CA 57.740 57.740 59.644 -1.903 RESID 118 (V): CB 34.930 34.930 35.914 -0.984 RESID 118 (V): H 9.183 9.183 9.021 0.162 RESID 119 (K): N 121.000 121.000 121.893 -0.893 RESID 119 (K): HA 5.062 5.062 5.045 0.017 RESID 119 (K): C 178.050 178.050 175.073 2.977 RESID 119 (K): CA 54.210 54.210 54.215 -0.005 RESID 119 (K): CB 34.920 34.920 35.764 -0.844 RESID 119 (K): H 8.802 8.802 8.735 0.067 RESID 120 (F): N 127.480 127.480 125.204 2.276 RESID 120 (F): HA 4.746 4.746 4.293 0.453 RESID 120 (F): C 178.110 178.110 176.927 1.183 RESID 120 (F): CA 59.610 59.610 57.258 2.352 RESID 120 (F): CB 42.040 42.040 39.942 2.098 RESID 120 (F): H 9.634 9.634 9.043 0.591 RESID 121 (Y): N 119.600 119.600 122.206 -2.606 RESID 121 (Y): HA 4.404 4.404 4.233 0.171 RESID 121 (Y): C 174.890 174.890 176.846 -1.956 RESID 121 (Y): CA 59.912 59.912 60.680 -0.768 RESID 121 (Y): CB 37.440 37.440 38.005 -0.565 RESID 121 (Y): H 8.679 8.679 8.223 0.456 RESID 122 (D): N 117.780 117.780 117.551 0.229 RESID 122 (D): HA 4.313 4.313 4.498 -0.185 RESID 122 (D): C 176.810 176.810 177.399 -0.589 RESID 122 (D): CA 52.670 52.670 54.989 -2.319 RESID 122 (D): CB 38.710 38.710 41.250 -2.540 RESID 122 (D): H 7.128 7.128 7.942 -0.814 RESID 123 (G): N 108.200 108.200 106.288 1.912 RESID 123 (G): C 173.670 173.670 174.233 -0.563 RESID 123 (G): CA 45.250 45.250 44.724 0.526 RESID 123 (G): H 8.242 8.242 7.852 0.390 RESID 124 (V): N 121.320 121.320 121.449 -0.129 RESID 124 (V): HA 3.843 3.843 4.101 -0.258 RESID 124 (V): C 174.610 174.610 175.265 -0.655 RESID 124 (V): CA 63.970 63.970 62.994 0.976 RESID 124 (V): CB 32.240 32.240 32.645 -0.405 RESID 124 (V): H 6.877 6.877 7.736 -0.859 RESID 125 (V): N 129.030 129.030 124.104 4.926 RESID 125 (V): HA 5.269 5.269 5.056 0.213 RESID 125 (V): C 176.640 176.640 175.184 1.456 RESID 125 (V): CA 61.080 61.080 60.711 0.369 RESID 125 (V): CB 33.420 33.420 34.590 -1.170 RESID 125 (V): H 8.529 8.529 8.377 0.152 RESID 126 (Q): N 125.880 125.880 124.718 1.162 RESID 126 (Q): HA 4.837 4.837 4.928 -0.091 RESID 126 (Q): C 173.960 173.960 174.095 -0.135 RESID 126 (Q): CA 54.640 54.640 54.440 0.200 RESID 126 (Q): CB 34.680 34.680 32.279 2.401 RESID 126 (Q): H 8.989 8.989 9.098 -0.109 RESID 127 (T): N 121.970 121.970 119.518 2.452 RESID 127 (T): HA 5.347 5.347 5.340 0.007 RESID 127 (T): C 174.500 174.500 173.991 0.509 RESID 127 (T): CA 62.730 62.730 61.268 1.462 RESID 127 (T): CB 69.540 69.540 69.918 -0.378 RESID 127 (T): H 8.912 8.912 8.511 0.401 RESID 128 (V): N 121.810 121.810 121.364 0.446 RESID 128 (V): HA 5.002 5.002 5.043 -0.041 RESID 128 (V): C 174.840 174.840 174.106 0.734 RESID 128 (V): CA 59.050 59.050 59.596 -0.546 RESID 128 (V): CB 35.840 35.840 35.137 0.703 RESID 128 (V): H 9.513 9.513 9.311 0.202 RESID 129 (K): N 121.050 121.050 119.386 1.664 RESID 129 (K): HA 4.436 4.436 4.919 -0.483 RESID 129 (K): C 178.110 178.110 178.388 -0.278 RESID 129 (K): CA 57.110 57.110 54.926 2.183 RESID 129 (K): CB 34.170 34.170 34.025 0.145 RESID 129 (K): H 9.021 9.021 8.843 0.178 RESID 130 (H): N 119.600 119.600 120.839 -1.239 RESID 130 (H): HA 4.476 4.476 4.419 0.057 RESID 130 (H): C 176.820 176.820 177.575 -0.755 RESID 130 (H): CA 60.350 60.350 59.614 0.736 RESID 130 (H): CB 30.460 30.460 30.221 0.239 RESID 130 (H): H 8.679 8.679 8.777 -0.098 RESID 131 (I): N 109.320 109.320 112.902 -3.582 RESID 131 (I): HA 4.260 4.260 3.660 0.600 RESID 131 (I): C 176.350 176.350 175.460 0.890 RESID 131 (I): CA 62.710 62.710 62.459 0.251 RESID 131 (I): CB 38.060 38.060 36.731 1.329 RESID 131 (I): H 6.790 6.790 8.223 -1.433 RESID 132 (H): N 121.710 121.710 115.520 6.190 RESID 132 (H): HA 4.972 4.972 4.794 0.178 RESID 132 (H): C 172.680 172.680 174.073 -1.393 RESID 132 (H): CA 55.110 55.110 55.737 -0.627 RESID 132 (H): CB 31.830 31.830 31.719 0.111 RESID 132 (H): H 8.064 8.064 7.650 0.414 RESID 133 (V): N 118.360 118.360 117.556 0.804 RESID 133 (V): HA 5.004 5.004 5.186 -0.182 RESID 133 (V): C 173.990 173.990 174.153 -0.163 RESID 133 (V): CA 61.300 61.300 60.556 0.744 RESID 133 (V): CB 34.050 34.050 34.783 -0.733 RESID 133 (V): H 7.614 7.614 7.528 0.086 RESID 134 (K): N 123.720 123.720 120.778 2.942 RESID 134 (K): HA 4.820 4.820 4.694 0.126 RESID 134 (K): C 173.820 173.820 174.409 -0.589 RESID 134 (K): CA 54.220 54.220 53.609 0.611 RESID 134 (K): CB 36.630 36.630 35.706 0.924 RESID 134 (K): H 9.207 9.207 8.880 0.327 RESID 135 (A): N 121.610 121.610 121.269 0.341 RESID 135 (A): HA 4.436 4.436 3.813 0.623 RESID 135 (A): C 177.670 177.670 177.089 0.581 RESID 135 (A): CA 52.200 52.200 52.449 -0.249 RESID 135 (A): CB 19.110 19.110 18.914 0.196 RESID 135 (A): H 8.560 8.560 8.446 0.114 RESID 136 (F): N 120.080 120.080 119.370 0.710 RESID 136 (F): HA 4.263 4.263 4.029 0.234 RESID 136 (F): C 175.380 175.380 175.843 -0.463 RESID 136 (F): CA 58.860 58.860 59.095 -0.235 RESID 136 (F): CB 40.150 40.150 39.091 1.059 RESID 136 (F): H 8.680 8.680 7.710 0.970 RESID 137 (S): N 117.820 117.820 114.205 3.615 RESID 137 (S): HA 4.367 4.367 4.205 0.162 RESID 137 (S): CA 57.350 57.350 58.674 -1.324 RESID 137 (S): CB 64.220 64.220 63.631 0.589 RESID 137 (S): H 7.298 7.298 7.553 -0.255 RESID 138 (K): HA 4.178 4.178 3.740 0.438 RESID 138 (K): C 176.260 176.260 177.760 -1.500 RESID 138 (K): CA 56.740 56.740 59.283 -2.543 RESID 138 (K): CB 32.800 32.800 32.630 0.170 RESID 139 (D): N 120.500 120.500 116.906 3.594 RESID 139 (D): HA 4.525 4.525 4.369 0.156 RESID 139 (D): CA 54.640 54.640 55.836 -1.196 RESID 139 (D): CB 40.980 40.980 41.270 -0.290 RESID 139 (D): H 8.245 8.245 8.499 -0.254 RESID 140 (Q): N 120.290 120.290 114.660 5.630 RESID 140 (Q): HA 4.247 4.247 4.512 -0.265 RESID 140 (Q): CA 56.060 56.060 54.633 1.427 RESID 140 (Q): CB 29.390 29.390 32.404 -3.014 RESID 140 (Q): H 8.212 8.212 8.221 -0.009 RESID 141 (N): N 121.710 121.710 118.951 2.759 RESID 141 (N): HA 4.721 4.721 4.759 -0.038 RESID 141 (N): CA 53.079 53.079 54.016 -0.937 RESID 141 (N): CB 38.910 38.910 39.575 -0.665 RESID 141 (N): H 8.064 8.064 8.695 -0.631 RESID 142 (I): N 120.890 120.890 119.729 1.161 RESID 142 (I): HA 4.172 4.172 4.563 -0.391 RESID 142 (I): C 176.330 176.330 175.001 1.329 RESID 142 (I): CA 61.350 61.350 60.746 0.604 RESID 142 (I): CB 38.575 38.575 38.013 0.562 RESID 142 (I): H 8.010 8.010 8.884 -0.874 RESID 143 (V): N 123.520 123.520 119.680 3.840 RESID 143 (V): HA 4.108 4.108 4.334 -0.226 RESID 143 (V): C 176.740 176.740 177.028 -0.288 RESID 143 (V): CA 62.710 62.710 63.359 -0.649 RESID 143 (V): CB 32.570 32.570 33.340 -0.770 RESID 143 (V): H 8.157 8.157 8.730 -0.573 RESID 144 (G): N 112.060 112.060 107.435 4.625 RESID 144 (G): C 173.940 173.940 173.765 0.175 RESID 144 (G): CA 45.480 45.480 46.385 -0.905 RESID 144 (G): H 8.408 8.408 8.524 -0.116 RESID 145 (N): N 118.830 118.830 116.794 2.036 RESID 145 (N): HA 4.716 4.716 4.892 -0.176 RESID 145 (N): C 175.220 175.220 173.231 1.989 RESID 145 (N): CA 53.160 53.160 51.503 1.657 RESID 145 (N): CB 39.000 39.000 41.882 -2.882 RESID 145 (N): H 8.305 8.305 7.947 0.358 RESID 146 (A): N 124.400 124.400 122.137 2.263 RESID 146 (A): HA 4.340 4.340 4.533 -0.193 RESID 146 (A): C 177.870 177.870 177.030 0.840 RESID 146 (A): CA 53.020 53.020 51.371 1.649 RESID 146 (A): CB 19.090 19.090 19.434 -0.344 RESID 146 (A): H 8.341 8.341 8.538 -0.197 RESID 364 (A): N 124.540 124.540 125.887 -1.347 RESID 364 (A): HA 4.264 4.264 4.618 -0.354 RESID 364 (A): CA 52.655 52.655 52.038 0.617 RESID 364 (A): CB 19.130 19.130 20.848 -1.718 RESID 364 (A): H 8.267 8.267 8.571 -0.304 RESID 365 (H): HA 4.824 4.824 4.392 0.432 RESID 365 (H): H 8.447 8.447 7.945 0.502 RESID 366 (S): N 117.450 117.450 114.196 3.254 RESID 366 (S): HA 4.460 4.460 4.681 -0.221 RESID 366 (S): CA 58.330 58.330 57.099 1.231 RESID 366 (S): CB 64.030 64.030 65.933 -1.903 RESID 366 (S): H 8.287 8.287 7.566 0.721 RESID 367 (S): N 117.450 117.450 115.786 1.664 RESID 367 (S): HA 4.460 4.460 4.560 -0.100 RESID 367 (S): CA 58.330 58.330 58.767 -0.437 RESID 367 (S): CB 64.030 64.030 63.533 0.497 RESID 367 (S): H 8.287 8.287 8.345 -0.058 RESID 372 (K): N 123.390 123.390 122.194 1.196 RESID 372 (K): HA 4.348 4.348 4.511 -0.163 RESID 372 (K): CA 56.640 56.640 55.986 0.654 RESID 372 (K): CB 33.150 33.150 32.945 0.205 RESID 372 (K): H 8.416 8.416 7.841 0.575 RESID 373 (K): N 123.390 123.390 121.711 1.679 RESID 373 (K): HA 4.348 4.348 4.224 0.124 RESID 373 (K): CA 56.286 56.286 56.388 -0.102 RESID 373 (K): CB 33.150 33.150 32.880 0.270 RESID 373 (K): H 8.416 8.416 7.925 0.491 N HA C CA CB H RESID 86 (E): 1.120 -0.167 1.331 1.787 -0.712 0.523 RESID 87 (F): -3.808 0.046 -0.880 -0.410 0.357 -0.869 RESID 88 (Q): -2.347 0.020 0.873 -0.364 -0.093 0.388 RESID 89 (I): -2.166 -0.223 0.804 -0.227 0.001 -0.017 RESID 90 (N): 0.051 -0.151 -0.069 0.947 0.187 0.207 RESID 91 (E): 3.758 -0.494 1.064 3.830 -1.599 0.399 RESID 92 (Q): 3.512 -0.174 -1.172 -1.687 -0.683 -0.181 RESID 93 (V): 4.649 0.307 0.918 0.011 0.555 -0.022 RESID 94 (L): -1.829 -0.251 -0.002 0.324 0.774 -0.031 RESID 95 (A): -3.588 0.262 -0.548 -0.305 0.368 -0.121 RESID 96 (S): -1.723 -0.009 0.365 -1.875 0.099 -0.445 RESID 97 (W): -3.348 0.124 -0.246 -1.448 -0.748 -0.219 RESID 98 (S): -0.485 -0.027 -1.723 -1.157 -0.594 -1.846 RESID 99 (D): 1.440 0.230 -0.467 -2.544 -1.162 0.322 RESID 100 (S): 1.033 -0.545 -0.757 1.477 -2.222 -0.249 RESID 101 (R): 0.002 0.017 -0.607 0.390 0.297 0.013 RESID 102 (F): -1.111 0.294 -0.047 -2.000 2.045 0.486 RESID 103 (Y): -1.754 0.062 ----- -0.097 -0.494 0.219 RESID 104 (P): ----- -0.215 -0.417 1.109 0.049 ----- RESID 105 (A): 2.486 0.756 -0.110 0.062 0.874 0.320 RESID 106 (K): -2.567 0.305 0.369 -0.522 1.118 -0.401 RESID 107 (V): -3.954 -0.201 0.069 0.517 0.625 -0.689 RESID 108 (T): 3.855 0.204 0.841 0.656 -1.657 0.715 RESID 109 (A): -0.431 -0.170 0.132 1.457 0.805 0.365 RESID 110 (V): 4.915 0.001 1.023 1.315 -2.601 0.296 RESID 111 (N): -1.242 -0.028 ----- 1.008 -0.846 -0.729 RESID 112 (K): ----- 0.283 -1.087 0.202 -0.440 ----- RESID 113 (D): 0.653 0.091 -0.122 -2.240 -1.073 -0.216 RESID 114 (G): 1.527 ----- 1.220 0.873 ----- -0.167 RESID 115 (T): -3.360 -0.549 1.512 0.573 0.430 -0.549 RESID 116 (Y): -1.881 0.308 1.641 -0.785 -1.626 -0.370 RESID 117 (T): 2.296 -0.249 0.632 1.785 -1.480 0.062 RESID 118 (V): 0.061 0.165 -0.801 -1.903 -0.984 0.162 RESID 119 (K): -0.893 0.017 2.977 -0.005 -0.844 0.067 RESID 120 (F): 2.276 0.453 1.183 2.352 2.098 0.591 RESID 121 (Y): -2.606 0.171 -1.956 -0.768 -0.565 0.456 RESID 122 (D): 0.229 -0.185 -0.589 -2.319 -2.540 -0.814 RESID 123 (G): 1.912 ----- -0.563 0.526 ----- 0.390 RESID 124 (V): -0.129 -0.258 -0.655 0.976 -0.405 -0.859 RESID 125 (V): 4.926 0.213 1.456 0.369 -1.170 0.152 RESID 126 (Q): 1.162 -0.091 -0.135 0.200 2.401 -0.109 RESID 127 (T): 2.452 0.007 0.509 1.462 -0.378 0.401 RESID 128 (V): 0.446 -0.041 0.734 -0.546 0.703 0.202 RESID 129 (K): 1.664 -0.483 -0.278 2.183 0.145 0.178 RESID 130 (H): -1.239 0.057 -0.755 0.736 0.239 -0.098 RESID 131 (I): -3.582 0.600 0.890 0.251 1.329 -1.433 RESID 132 (H): 6.190 0.178 -1.393 -0.627 0.111 0.414 RESID 133 (V): 0.804 -0.182 -0.163 0.744 -0.733 0.086 RESID 134 (K): 2.942 0.126 -0.589 0.611 0.924 0.327 RESID 135 (A): 0.341 0.623 0.581 -0.249 0.196 0.114 RESID 136 (F): 0.710 0.234 -0.463 -0.235 1.059 0.970 RESID 137 (S): 3.615 0.162 ----- -1.324 0.589 -0.255 RESID 138 (K): ----- 0.438 -1.500 -2.543 0.170 ----- RESID 139 (D): 3.594 0.156 ----- -1.196 -0.290 -0.254 RESID 140 (Q): 5.630 -0.265 ----- 1.427 -3.014 -0.009 RESID 141 (N): 2.759 -0.038 ----- -0.937 -0.665 -0.631 RESID 142 (I): 1.161 -0.391 1.329 0.604 0.562 -0.874 RESID 143 (V): 3.840 -0.226 -0.288 -0.649 -0.770 -0.573 RESID 144 (G): 4.625 ----- 0.175 -0.905 ----- -0.116 RESID 145 (N): 2.036 -0.176 1.989 1.657 -2.882 0.358 RESID 146 (A): 2.263 -0.193 0.840 1.649 -0.344 -0.197 RESID 364 (A): -1.347 -0.354 ----- 0.617 -1.718 -0.304 RESID 365 (H): ----- 0.432 ----- ----- ----- 0.502 RESID 366 (S): 3.254 -0.221 ----- 1.231 -1.903 0.721 RESID 367 (S): 1.664 -0.100 ----- -0.437 0.497 -0.058 RESID 372 (K): 1.196 -0.163 ----- 0.654 0.205 0.575 RESID 373 (K): 1.679 0.124 ----- -0.102 0.270 0.491 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 63 Average Difference: -0.783 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 71 Average Difference: -0.027 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 56 Average Difference: -0.152 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 67 Average Difference: -0.094 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 64 Average Difference: 0.268 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 64 Average Difference: 0.035 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.147 0.289 RESID 85 (S): C 173.840 173.840 173.922 -0.082 RESID 85 (S): CA 58.100 58.100 58.754 -0.654 RESID 85 (S): CB 64.010 64.010 62.158 1.852 RESID 86 (E): N 122.440 122.440 118.899 3.541 RESID 86 (E): HA 4.051 4.051 3.913 0.138 RESID 86 (E): C 175.710 175.710 174.677 1.033 RESID 86 (E): CA 57.119 57.119 55.769 1.350 RESID 86 (E): CB 30.746 30.746 30.345 0.401 RESID 86 (E): H 8.107 8.107 8.377 -0.270 RESID 87 (F): N 118.700 118.700 112.490 6.210 RESID 87 (F): HA 4.873 4.873 4.259 0.614 RESID 87 (F): C 174.600 174.600 173.677 0.923 RESID 87 (F): CA 57.125 57.125 57.878 -0.753 RESID 87 (F): CB 40.769 40.769 36.948 3.821 RESID 87 (F): H 7.598 7.598 7.471 0.127 RESID 88 (Q): N 118.630 118.630 117.937 0.693 RESID 88 (Q): HA 4.678 4.678 4.766 -0.088 RESID 88 (Q): C 175.670 175.670 175.688 -0.018 RESID 88 (Q): CA 53.455 53.455 54.011 -0.556 RESID 88 (Q): CB 31.900 31.900 31.468 0.432 RESID 88 (Q): H 8.906 8.906 7.819 1.087 RESID 89 (I): N 118.880 118.880 120.792 -1.912 RESID 89 (I): HA 3.396 3.396 3.619 -0.223 RESID 89 (I): C 177.130 177.130 176.284 0.846 RESID 89 (I): CA 63.692 63.692 63.836 -0.144 RESID 89 (I): CB 37.430 37.430 37.360 0.070 RESID 89 (I): H 8.384 8.384 8.374 0.010 RESID 90 (N): N 119.090 119.090 119.121 -0.031 RESID 90 (N): HA 4.244 4.244 4.343 -0.099 RESID 90 (N): C 173.870 173.870 173.971 -0.101 RESID 90 (N): CA 55.690 55.690 54.740 0.950 RESID 90 (N): CB 37.400 37.400 37.118 0.282 RESID 90 (N): H 9.136 9.136 9.003 0.133 RESID 91 (E): N 122.200 122.200 118.390 3.810 RESID 91 (E): HA 4.204 4.204 4.706 -0.502 RESID 91 (E): C 176.040 176.040 174.948 1.092 RESID 91 (E): CA 57.700 57.700 54.415 3.285 RESID 91 (E): CB 31.380 31.380 32.513 -1.133 RESID 91 (E): H 8.157 8.157 7.900 0.257 RESID 92 (Q): N 124.360 124.360 119.104 5.256 RESID 92 (Q): HA 4.834 4.834 5.103 -0.269 RESID 92 (Q): C 174.920 174.920 176.082 -1.162 RESID 92 (Q): CA 55.726 55.726 56.717 -0.991 RESID 92 (Q): CB 28.992 28.992 29.726 -0.734 RESID 92 (Q): H 8.605 8.605 8.603 0.002 RESID 93 (V): N 118.540 118.540 112.186 6.354 RESID 93 (V): HA 4.703 4.703 4.477 0.226 RESID 93 (V): C 174.780 174.780 173.831 0.949 RESID 93 (V): CA 59.533 59.533 59.891 -0.358 RESID 93 (V): CB 35.987 35.987 35.281 0.706 RESID 93 (V): H 8.997 8.997 8.934 0.063 RESID 94 (L): N 118.610 118.610 121.250 -2.640 RESID 94 (L): HA 5.002 5.002 5.161 -0.159 RESID 94 (L): C 175.290 175.290 175.454 -0.164 RESID 94 (L): CA 53.858 53.858 53.606 0.252 RESID 94 (L): CB 44.658 44.658 43.046 1.612 RESID 94 (L): H 8.618 8.618 8.627 -0.009 RESID 95 (A): N 122.870 122.870 126.478 -3.608 RESID 95 (A): HA 5.865 5.865 5.530 0.335 RESID 95 (A): C 176.220 176.220 176.722 -0.502 RESID 95 (A): CA 49.950 49.950 50.217 -0.267 RESID 95 (A): CB 23.140 23.140 22.810 0.330 RESID 95 (A): H 9.335 9.335 9.441 -0.106 RESID 96 (S): N 117.200 117.200 119.874 -2.674 RESID 96 (S): HA 4.520 4.520 4.589 -0.069 RESID 96 (S): C 174.250 174.250 174.196 0.054 RESID 96 (S): CA 57.245 57.245 59.522 -2.277 RESID 96 (S): CB 63.974 63.974 63.417 0.557 RESID 96 (S): H 8.513 8.513 8.883 -0.370 RESID 97 (W): N 125.340 125.340 130.161 -4.821 RESID 97 (W): HA 5.237 5.237 4.761 0.476 RESID 97 (W): C 176.630 176.630 177.068 -0.438 RESID 97 (W): CA 54.890 54.890 56.486 -1.596 RESID 97 (W): CB 31.020 31.020 30.650 0.370 RESID 97 (W): H 8.621 8.621 9.005 -0.384 RESID 98 (S): N 118.120 118.120 117.939 0.181 RESID 98 (S): HA 3.912 3.912 3.927 -0.015 RESID 98 (S): C 173.650 173.650 175.092 -1.442 RESID 98 (S): CA 59.400 59.400 60.758 -1.358 RESID 98 (S): CB 62.330 62.330 62.736 -0.406 RESID 98 (S): H 6.530 6.530 8.173 -1.643 RESID 99 (D): N 119.980 119.980 119.794 0.186 RESID 99 (D): HA 4.440 4.440 4.234 0.206 RESID 99 (D): C 176.200 176.200 176.600 -0.400 RESID 99 (D): CA 53.420 53.420 55.929 -2.509 RESID 99 (D): CB 40.190 40.190 41.423 -1.233 RESID 99 (D): H 7.834 7.834 7.721 0.113 RESID 100 (S): N 110.670 110.670 109.244 1.426 RESID 100 (S): HA 3.923 3.923 4.314 -0.391 RESID 100 (S): C 173.090 173.090 172.732 0.358 RESID 100 (S): CA 60.410 60.410 59.598 0.812 RESID 100 (S): CB 62.350 62.350 64.508 -2.158 RESID 100 (S): H 8.127 8.127 8.245 -0.118 RESID 101 (R): N 120.850 120.850 119.355 1.495 RESID 101 (R): HA 4.471 4.471 4.509 -0.038 RESID 101 (R): C 174.190 174.190 174.560 -0.370 RESID 101 (R): CA 55.010 55.010 53.908 1.102 RESID 101 (R): CB 31.000 31.000 31.010 -0.010 RESID 101 (R): H 8.097 8.097 7.893 0.204 RESID 102 (F): N 118.370 118.370 118.932 -0.562 RESID 102 (F): HA 4.833 4.833 4.553 0.280 RESID 102 (F): C 175.840 175.840 175.519 0.321 RESID 102 (F): CA 57.740 57.740 59.292 -1.552 RESID 102 (F): CB 41.020 41.020 38.570 2.450 RESID 102 (F): H 8.400 8.400 7.831 0.569 RESID 103 (Y): N 119.450 119.450 119.606 -0.156 RESID 103 (Y): HA 5.140 5.140 5.362 -0.222 RESID 103 (Y): CA 55.710 55.710 55.334 0.376 RESID 103 (Y): CB 41.660 41.660 41.916 -0.256 RESID 103 (Y): H 9.263 9.263 8.714 0.549 RESID 104 (P): HA 5.028 5.028 5.274 -0.246 RESID 104 (P): C 175.500 175.500 175.915 -0.415 RESID 104 (P): CA 63.860 63.860 62.805 1.055 RESID 104 (P): CB 32.600 32.600 32.632 -0.032 RESID 105 (A): N 124.530 124.530 121.795 2.735 RESID 105 (A): HA 4.798 4.798 3.956 0.842 RESID 105 (A): C 174.470 174.470 174.592 -0.122 RESID 105 (A): CA 50.880 50.880 50.706 0.174 RESID 105 (A): CB 23.400 23.400 22.403 0.997 RESID 105 (A): H 9.121 9.121 8.892 0.229 RESID 106 (K): N 117.940 117.940 121.087 -3.147 RESID 106 (K): HA 5.217 5.217 4.884 0.333 RESID 106 (K): C 176.420 176.420 176.373 0.047 RESID 106 (K): CA 54.000 54.000 54.682 -0.682 RESID 106 (K): CB 36.080 36.080 34.691 1.389 RESID 106 (K): H 8.064 8.064 8.405 -0.341 RESID 107 (V): N 123.950 123.950 128.481 -4.531 RESID 107 (V): HA 3.956 3.956 3.997 -0.041 RESID 107 (V): C 177.040 177.040 176.595 0.445 RESID 107 (V): CA 64.060 64.060 63.832 0.228 RESID 107 (V): CB 31.930 31.930 31.941 -0.011 RESID 107 (V): H 8.264 8.264 8.984 -0.720 RESID 108 (T): N 121.600 121.600 118.485 3.115 RESID 108 (T): HA 4.680 4.680 4.463 0.217 RESID 108 (T): C 175.270 175.270 174.550 0.720 RESID 108 (T): CA 62.180 62.180 61.332 0.848 RESID 108 (T): CB 68.940 68.940 70.331 -1.391 RESID 108 (T): H 9.633 9.633 8.838 0.795 RESID 109 (A): N 123.390 123.390 123.870 -0.480 RESID 109 (A): HA 4.439 4.439 4.590 -0.151 RESID 109 (A): C 174.910 174.910 174.758 0.152 RESID 109 (A): CA 53.410 53.410 51.937 1.473 RESID 109 (A): CB 22.215 22.215 21.473 0.742 RESID 109 (A): H 8.058 8.058 7.694 0.364 RESID 110 (V): N 123.310 123.310 118.856 4.454 RESID 110 (V): HA 4.100 4.100 3.960 0.140 RESID 110 (V): C 175.510 175.510 174.561 0.949 RESID 110 (V): CA 62.680 62.680 61.251 1.429 RESID 110 (V): CB 32.730 32.730 34.987 -2.257 RESID 110 (V): H 8.541 8.541 8.248 0.293 RESID 111 (N): N 123.230 123.230 124.975 -1.745 RESID 111 (N): HA 4.937 4.937 4.951 -0.014 RESID 111 (N): CA 53.095 53.095 51.985 1.110 RESID 111 (N): CB 39.550 39.550 40.144 -0.594 RESID 111 (N): H 7.957 7.957 8.640 -0.683 RESID 112 (K): HA 4.184 4.184 3.939 0.245 RESID 112 (K): C 176.120 176.120 177.141 -1.021 RESID 112 (K): CA 58.310 58.310 57.892 0.418 RESID 112 (K): CB 31.910 31.910 32.332 -0.422 RESID 113 (D): N 117.410 117.410 116.905 0.505 RESID 113 (D): HA 4.532 4.532 4.446 0.086 RESID 113 (D): C 177.040 177.040 177.199 -0.159 RESID 113 (D): CA 52.887 52.887 55.129 -2.242 RESID 113 (D): CB 39.990 39.990 41.106 -1.116 RESID 113 (D): H 7.867 7.867 8.086 -0.219 RESID 114 (G): N 107.300 107.300 105.535 1.765 RESID 114 (G): C 174.640 174.640 173.418 1.222 RESID 114 (G): CA 45.790 45.790 44.901 0.889 RESID 114 (G): H 7.944 7.944 8.075 -0.131 RESID 115 (T): N 108.940 108.940 112.033 -3.093 RESID 115 (T): HA 4.824 4.824 5.401 -0.577 RESID 115 (T): C 173.650 173.650 172.272 1.378 RESID 115 (T): CA 60.640 60.640 59.772 0.868 RESID 115 (T): CB 72.740 72.740 72.238 0.502 RESID 115 (T): H 7.381 7.381 7.913 -0.532 RESID 116 (Y): N 116.170 116.170 117.772 -1.602 RESID 116 (Y): HA 5.175 5.175 4.960 0.215 RESID 116 (Y): C 175.890 175.890 174.289 1.601 RESID 116 (Y): CA 57.010 57.010 57.659 -0.649 RESID 116 (Y): CB 42.170 42.170 44.016 -1.846 RESID 116 (Y): H 9.058 9.058 9.360 -0.302 RESID 117 (T): N 120.780 120.780 118.192 2.588 RESID 117 (T): HA 5.116 5.116 5.364 -0.248 RESID 117 (T): C 173.990 173.990 173.374 0.616 RESID 117 (T): CA 63.060 63.060 61.308 1.752 RESID 117 (T): CB 69.255 69.255 70.812 -1.557 RESID 117 (T): H 9.035 9.035 8.915 0.120 RESID 118 (V): N 120.000 120.000 118.659 1.341 RESID 118 (V): HA 5.249 5.249 5.185 0.064 RESID 118 (V): C 172.390 172.390 173.046 -0.656 RESID 118 (V): CA 57.740 57.740 59.167 -1.427 RESID 118 (V): CB 34.930 34.930 35.849 -0.919 RESID 118 (V): H 9.183 9.183 9.123 0.060 RESID 119 (K): N 121.000 121.000 121.493 -0.493 RESID 119 (K): HA 5.062 5.062 5.076 -0.014 RESID 119 (K): C 178.050 178.050 175.086 2.964 RESID 119 (K): CA 54.210 54.210 54.238 -0.028 RESID 119 (K): CB 34.920 34.920 36.147 -1.227 RESID 119 (K): H 8.802 8.802 8.733 0.069 RESID 120 (F): N 127.480 127.480 125.438 2.042 RESID 120 (F): HA 4.746 4.746 4.261 0.485 RESID 120 (F): C 178.110 178.110 176.890 1.220 RESID 120 (F): CA 59.610 59.610 57.498 2.112 RESID 120 (F): CB 42.040 42.040 39.958 2.082 RESID 120 (F): H 9.634 9.634 9.089 0.545 RESID 121 (Y): N 119.600 119.600 122.613 -3.013 RESID 121 (Y): HA 4.404 4.404 4.230 0.174 RESID 121 (Y): C 174.890 174.890 176.949 -2.059 RESID 121 (Y): CA 59.912 59.912 60.860 -0.948 RESID 121 (Y): CB 37.440 37.440 38.017 -0.577 RESID 121 (Y): H 8.679 8.679 8.216 0.463 RESID 122 (D): N 117.780 117.780 117.366 0.414 RESID 122 (D): HA 4.313 4.313 4.514 -0.201 RESID 122 (D): C 176.810 176.810 177.404 -0.594 RESID 122 (D): CA 52.670 52.670 54.978 -2.308 RESID 122 (D): CB 38.710 38.710 41.241 -2.531 RESID 122 (D): H 7.128 7.128 7.994 -0.866 RESID 123 (G): N 108.200 108.200 106.139 2.061 RESID 123 (G): C 173.670 173.670 174.154 -0.484 RESID 123 (G): CA 45.250 45.250 44.685 0.565 RESID 123 (G): H 8.242 8.242 8.059 0.183 RESID 124 (V): N 121.320 121.320 121.505 -0.185 RESID 124 (V): HA 3.843 3.843 4.068 -0.225 RESID 124 (V): C 174.610 174.610 175.167 -0.557 RESID 124 (V): CA 63.970 63.970 63.238 0.732 RESID 124 (V): CB 32.240 32.240 32.791 -0.551 RESID 124 (V): H 6.877 6.877 7.856 -0.979 RESID 125 (V): N 129.030 129.030 124.579 4.451 RESID 125 (V): HA 5.269 5.269 5.030 0.239 RESID 125 (V): C 176.640 176.640 175.089 1.551 RESID 125 (V): CA 61.080 61.080 60.875 0.205 RESID 125 (V): CB 33.420 33.420 34.828 -1.408 RESID 125 (V): H 8.529 8.529 8.399 0.130 RESID 126 (Q): N 125.880 125.880 124.806 1.074 RESID 126 (Q): HA 4.837 4.837 4.884 -0.047 RESID 126 (Q): C 173.960 173.960 174.038 -0.078 RESID 126 (Q): CA 54.640 54.640 54.272 0.368 RESID 126 (Q): CB 34.680 34.680 32.457 2.223 RESID 126 (Q): H 8.989 8.989 9.091 -0.102 RESID 127 (T): N 121.970 121.970 119.054 2.916 RESID 127 (T): HA 5.347 5.347 5.367 -0.020 RESID 127 (T): C 174.500 174.500 174.147 0.353 RESID 127 (T): CA 62.730 62.730 61.393 1.337 RESID 127 (T): CB 69.540 69.540 69.823 -0.283 RESID 127 (T): H 8.912 8.912 8.483 0.429 RESID 128 (V): N 121.810 121.810 121.788 0.022 RESID 128 (V): HA 5.002 5.002 5.014 -0.012 RESID 128 (V): C 174.840 174.840 174.104 0.736 RESID 128 (V): CA 59.050 59.050 59.593 -0.543 RESID 128 (V): CB 35.840 35.840 35.392 0.448 RESID 128 (V): H 9.513 9.513 9.176 0.337 RESID 129 (K): N 121.050 121.050 118.954 2.096 RESID 129 (K): HA 4.436 4.436 4.939 -0.503 RESID 129 (K): C 178.110 178.110 178.294 -0.184 RESID 129 (K): CA 57.110 57.110 55.142 1.968 RESID 129 (K): CB 34.170 34.170 33.785 0.385 RESID 129 (K): H 9.021 9.021 8.692 0.329 RESID 130 (H): N 119.600 119.600 120.694 -1.094 RESID 130 (H): HA 4.476 4.476 4.377 0.099 RESID 130 (H): C 176.820 176.820 177.586 -0.766 RESID 130 (H): CA 60.350 60.350 59.437 0.913 RESID 130 (H): CB 30.460 30.460 30.222 0.238 RESID 130 (H): H 8.679 8.679 8.650 0.029 RESID 131 (I): N 109.320 109.320 113.511 -4.191 RESID 131 (I): HA 4.260 4.260 3.618 0.642 RESID 131 (I): C 176.350 176.350 175.903 0.447 RESID 131 (I): CA 62.710 62.710 62.746 -0.036 RESID 131 (I): CB 38.060 38.060 36.827 1.233 RESID 131 (I): H 6.790 6.790 8.119 -1.329 RESID 132 (H): N 121.710 121.710 115.769 5.941 RESID 132 (H): HA 4.972 4.972 4.870 0.102 RESID 132 (H): C 172.680 172.680 173.990 -1.310 RESID 132 (H): CA 55.110 55.110 55.797 -0.687 RESID 132 (H): CB 31.830 31.830 31.814 0.016 RESID 132 (H): H 8.064 8.064 7.688 0.376 RESID 133 (V): N 118.360 118.360 118.216 0.144 RESID 133 (V): HA 5.004 5.004 5.091 -0.087 RESID 133 (V): C 173.990 173.990 173.791 0.199 RESID 133 (V): CA 61.300 61.300 60.929 0.370 RESID 133 (V): CB 34.050 34.050 35.143 -1.093 RESID 133 (V): H 7.614 7.614 7.525 0.089 RESID 134 (K): N 123.720 123.720 121.176 2.544 RESID 134 (K): HA 4.820 4.820 4.772 0.048 RESID 134 (K): C 173.820 173.820 174.413 -0.593 RESID 134 (K): CA 54.220 54.220 53.513 0.707 RESID 134 (K): CB 36.630 36.630 35.926 0.704 RESID 134 (K): H 9.207 9.207 8.744 0.463 RESID 135 (A): N 121.610 121.610 121.401 0.209 RESID 135 (A): HA 4.436 4.436 3.826 0.610 RESID 135 (A): C 177.670 177.670 176.659 1.011 RESID 135 (A): CA 52.200 52.200 52.554 -0.354 RESID 135 (A): CB 19.110 19.110 18.792 0.318 RESID 135 (A): H 8.560 8.560 8.096 0.464 RESID 136 (F): N 120.080 120.080 119.383 0.697 RESID 136 (F): HA 4.263 4.263 4.087 0.176 RESID 136 (F): C 175.380 175.380 175.748 -0.368 RESID 136 (F): CA 58.860 58.860 58.669 0.191 RESID 136 (F): CB 40.150 40.150 39.326 0.824 RESID 136 (F): H 8.680 8.680 7.748 0.932 RESID 137 (S): N 117.820 117.820 114.151 3.669 RESID 137 (S): HA 4.367 4.367 4.191 0.176 RESID 137 (S): CA 57.350 57.350 58.923 -1.573 RESID 137 (S): CB 64.220 64.220 63.469 0.750 RESID 137 (S): H 7.298 7.298 7.385 -0.087 RESID 138 (K): HA 4.178 4.178 3.710 0.468 RESID 138 (K): C 176.260 176.260 177.832 -1.572 RESID 138 (K): CA 56.740 56.740 59.562 -2.822 RESID 138 (K): CB 32.800 32.800 32.561 0.239 RESID 139 (D): N 120.500 120.500 116.879 3.621 RESID 139 (D): HA 4.525 4.525 4.367 0.158 RESID 139 (D): CA 54.640 54.640 56.021 -1.381 RESID 139 (D): CB 40.980 40.980 41.216 -0.236 RESID 139 (D): H 8.245 8.245 8.515 -0.270 RESID 140 (Q): N 120.290 120.290 115.102 5.188 RESID 140 (Q): HA 4.247 4.247 4.463 -0.216 RESID 140 (Q): CA 56.060 56.060 54.974 1.085 RESID 140 (Q): CB 29.390 29.390 32.263 -2.873 RESID 140 (Q): H 8.212 8.212 8.175 0.037 RESID 141 (N): N 121.710 121.710 117.642 4.068 RESID 141 (N): HA 4.721 4.721 4.667 0.055 RESID 141 (N): CA 53.079 53.079 53.198 -0.119 RESID 141 (N): CB 38.910 38.910 39.534 -0.624 RESID 141 (N): H 8.064 8.064 8.572 -0.508 RESID 142 (I): N 120.890 120.890 118.798 2.092 RESID 142 (I): HA 4.172 4.172 4.295 -0.123 RESID 142 (I): C 176.330 176.330 177.429 -1.099 RESID 142 (I): CA 61.350 61.350 63.282 -1.932 RESID 142 (I): CB 38.575 38.575 39.725 -1.150 RESID 142 (I): H 8.010 8.010 8.780 -0.770 RESID 143 (V): N 123.520 123.520 119.485 4.035 RESID 143 (V): HA 4.108 4.108 3.950 0.158 RESID 143 (V): C 176.740 176.740 176.813 -0.073 RESID 143 (V): CA 62.710 62.710 65.057 -2.347 RESID 143 (V): CB 32.570 32.570 31.048 1.522 RESID 143 (V): H 8.157 8.157 8.429 -0.272 RESID 144 (G): N 112.060 112.060 105.840 6.220 RESID 144 (G): C 173.940 173.940 173.627 0.313 RESID 144 (G): CA 45.480 45.480 44.152 1.328 RESID 144 (G): H 8.408 8.408 8.280 0.128 RESID 145 (N): N 118.830 118.830 118.132 0.698 RESID 145 (N): HA 4.716 4.716 4.663 0.053 RESID 145 (N): C 175.220 175.220 174.904 0.316 RESID 145 (N): CA 53.160 53.160 53.915 -0.755 RESID 145 (N): CB 39.000 39.000 40.647 -1.647 RESID 145 (N): H 8.305 8.305 7.851 0.454 RESID 146 (A): N 124.400 124.400 121.681 2.719 RESID 146 (A): HA 4.340 4.340 3.987 0.353 RESID 146 (A): C 177.870 177.870 176.890 0.980 RESID 146 (A): CA 53.020 53.020 53.800 -0.780 RESID 146 (A): CB 19.090 19.090 17.721 1.369 RESID 146 (A): H 8.341 8.341 8.517 -0.176 RESID 364 (A): N 124.540 124.540 127.427 -2.887 RESID 364 (A): HA 4.264 4.264 4.845 -0.581 RESID 364 (A): CA 52.655 52.655 51.979 0.676 RESID 364 (A): CB 19.130 19.130 21.653 -2.523 RESID 364 (A): H 8.267 8.267 8.500 -0.233 RESID 365 (H): HA 4.824 4.824 4.976 -0.152 RESID 365 (H): H 8.447 8.447 8.187 0.260 RESID 366 (S): N 117.450 117.450 114.442 3.008 RESID 366 (S): HA 4.460 4.460 4.525 -0.065 RESID 366 (S): CA 58.330 58.330 57.253 1.077 RESID 366 (S): CB 64.030 64.030 66.300 -2.271 RESID 366 (S): H 8.287 8.287 7.491 0.796 RESID 367 (S): N 117.450 117.450 115.039 2.411 RESID 367 (S): HA 4.460 4.460 4.689 -0.229 RESID 367 (S): CA 58.330 58.330 58.934 -0.605 RESID 367 (S): CB 64.030 64.030 63.569 0.461 RESID 367 (S): H 8.287 8.287 8.369 -0.082 RESID 372 (K): N 123.390 123.390 122.414 0.976 RESID 372 (K): HA 4.348 4.348 4.181 0.167 RESID 372 (K): CA 56.640 56.640 57.317 -0.677 RESID 372 (K): CB 33.150 33.150 33.077 0.073 RESID 372 (K): H 8.416 8.416 8.162 0.254 RESID 373 (K): N 123.390 123.390 120.839 2.551 RESID 373 (K): HA 4.348 4.348 4.349 -0.001 RESID 373 (K): CA 56.286 56.286 55.958 0.328 RESID 373 (K): CB 33.150 33.150 32.985 0.165 RESID 373 (K): H 8.416 8.416 7.970 0.446 N HA C CA CB H RESID 86 (E): 3.541 0.138 1.033 1.350 0.401 -0.270 RESID 87 (F): 6.210 0.614 0.923 -0.753 3.821 0.127 RESID 88 (Q): 0.693 -0.088 -0.018 -0.556 0.432 1.087 RESID 89 (I): -1.912 -0.223 0.846 -0.144 0.070 0.010 RESID 90 (N): -0.031 -0.099 -0.101 0.950 0.282 0.133 RESID 91 (E): 3.810 -0.502 1.092 3.285 -1.133 0.257 RESID 92 (Q): 5.256 -0.269 -1.162 -0.991 -0.734 0.002 RESID 93 (V): 6.354 0.226 0.949 -0.358 0.706 0.063 RESID 94 (L): -2.640 -0.159 -0.164 0.252 1.612 -0.009 RESID 95 (A): -3.608 0.335 -0.502 -0.267 0.330 -0.106 RESID 96 (S): -2.674 -0.069 0.054 -2.277 0.557 -0.370 RESID 97 (W): -4.821 0.476 -0.438 -1.596 0.370 -0.384 RESID 98 (S): 0.181 -0.015 -1.442 -1.358 -0.406 -1.643 RESID 99 (D): 0.186 0.206 -0.400 -2.509 -1.233 0.113 RESID 100 (S): 1.426 -0.391 0.358 0.812 -2.158 -0.118 RESID 101 (R): 1.495 -0.038 -0.370 1.102 -0.010 0.204 RESID 102 (F): -0.562 0.280 0.321 -1.552 2.450 0.569 RESID 103 (Y): -0.156 -0.222 ----- 0.376 -0.256 0.549 RESID 104 (P): ----- -0.246 -0.415 1.055 -0.032 ----- RESID 105 (A): 2.735 0.842 -0.122 0.174 0.997 0.229 RESID 106 (K): -3.147 0.333 0.047 -0.682 1.389 -0.341 RESID 107 (V): -4.531 -0.041 0.445 0.228 -0.011 -0.720 RESID 108 (T): 3.115 0.217 0.720 0.848 -1.391 0.795 RESID 109 (A): -0.480 -0.151 0.152 1.473 0.742 0.364 RESID 110 (V): 4.454 0.140 0.949 1.429 -2.257 0.293 RESID 111 (N): -1.745 -0.014 ----- 1.110 -0.594 -0.683 RESID 112 (K): ----- 0.245 -1.021 0.418 -0.422 ----- RESID 113 (D): 0.505 0.086 -0.159 -2.242 -1.116 -0.219 RESID 114 (G): 1.765 ----- 1.222 0.889 ----- -0.131 RESID 115 (T): -3.093 -0.577 1.378 0.868 0.502 -0.532 RESID 116 (Y): -1.602 0.215 1.601 -0.649 -1.846 -0.302 RESID 117 (T): 2.588 -0.248 0.616 1.752 -1.557 0.120 RESID 118 (V): 1.341 0.064 -0.656 -1.427 -0.919 0.060 RESID 119 (K): -0.493 -0.014 2.964 -0.028 -1.227 0.069 RESID 120 (F): 2.042 0.485 1.220 2.112 2.082 0.545 RESID 121 (Y): -3.013 0.174 -2.059 -0.948 -0.577 0.463 RESID 122 (D): 0.414 -0.201 -0.594 -2.308 -2.531 -0.866 RESID 123 (G): 2.061 ----- -0.484 0.565 ----- 0.183 RESID 124 (V): -0.185 -0.225 -0.557 0.732 -0.551 -0.979 RESID 125 (V): 4.451 0.239 1.551 0.205 -1.408 0.130 RESID 126 (Q): 1.074 -0.047 -0.078 0.368 2.223 -0.102 RESID 127 (T): 2.916 -0.020 0.353 1.337 -0.283 0.429 RESID 128 (V): 0.022 -0.012 0.736 -0.543 0.448 0.337 RESID 129 (K): 2.096 -0.503 -0.184 1.968 0.385 0.329 RESID 130 (H): -1.094 0.099 -0.766 0.913 0.238 0.029 RESID 131 (I): -4.191 0.642 0.447 -0.036 1.233 -1.329 RESID 132 (H): 5.941 0.102 -1.310 -0.687 0.016 0.376 RESID 133 (V): 0.144 -0.087 0.199 0.370 -1.093 0.089 RESID 134 (K): 2.544 0.048 -0.593 0.707 0.704 0.463 RESID 135 (A): 0.209 0.610 1.011 -0.354 0.318 0.464 RESID 136 (F): 0.697 0.176 -0.368 0.191 0.824 0.932 RESID 137 (S): 3.669 0.176 ----- -1.573 0.750 -0.087 RESID 138 (K): ----- 0.468 -1.572 -2.822 0.239 ----- RESID 139 (D): 3.621 0.158 ----- -1.381 -0.236 -0.270 RESID 140 (Q): 5.188 -0.216 ----- 1.085 -2.873 0.037 RESID 141 (N): 4.068 0.055 ----- -0.119 -0.624 -0.508 RESID 142 (I): 2.092 -0.123 -1.099 -1.932 -1.150 -0.770 RESID 143 (V): 4.035 0.158 -0.073 -2.347 1.522 -0.272 RESID 144 (G): 6.220 ----- 0.313 1.328 ----- 0.128 RESID 145 (N): 0.698 0.053 0.316 -0.755 -1.647 0.454 RESID 146 (A): 2.719 0.353 0.980 -0.780 1.369 -0.176 RESID 364 (A): -2.887 -0.581 ----- 0.676 -2.523 -0.233 RESID 365 (H): ----- -0.152 ----- ----- ----- 0.260 RESID 366 (S): 3.008 -0.065 ----- 1.077 -2.271 0.796 RESID 367 (S): 2.411 -0.229 ----- -0.605 0.461 -0.082 RESID 372 (K): 0.976 0.167 ----- -0.677 0.073 0.254 RESID 373 (K): 2.551 -0.001 ----- 0.328 0.165 0.446 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 63 Average Difference: -1.090 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 71 Average Difference: -0.047 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 56 Average Difference: -0.107 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 67 Average Difference: 0.053 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 64 Average Difference: 0.086 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 64 Average Difference: -0.011 +/- 0.499 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.352 0.084 RESID 85 (S): C 173.840 173.840 172.695 1.145 RESID 85 (S): CA 58.100 58.100 57.833 0.267 RESID 85 (S): CB 64.010 64.010 64.185 -0.175 RESID 86 (E): N 122.440 122.440 121.293 1.147 RESID 86 (E): HA 4.051 4.051 4.247 -0.196 RESID 86 (E): C 175.710 175.710 174.319 1.391 RESID 86 (E): CA 57.119 57.119 55.404 1.715 RESID 86 (E): CB 30.746 30.746 31.380 -0.633 RESID 86 (E): H 8.107 8.107 7.387 0.720 RESID 87 (F): N 118.700 118.700 122.932 -4.232 RESID 87 (F): HA 4.873 4.873 4.765 0.108 RESID 87 (F): C 174.600 174.600 175.376 -0.776 RESID 87 (F): CA 57.125 57.125 57.357 -0.232 RESID 87 (F): CB 40.769 40.769 40.644 0.125 RESID 87 (F): H 7.598 7.598 8.434 -0.836 RESID 88 (Q): N 118.630 118.630 120.892 -2.262 RESID 88 (Q): HA 4.678 4.678 4.697 -0.019 RESID 88 (Q): C 175.670 175.670 174.880 0.790 RESID 88 (Q): CA 53.455 53.455 53.727 -0.272 RESID 88 (Q): CB 31.900 31.900 32.285 -0.386 RESID 88 (Q): H 8.906 8.906 8.501 0.405 RESID 89 (I): N 118.880 118.880 121.121 -2.241 RESID 89 (I): HA 3.396 3.396 3.731 -0.335 RESID 89 (I): C 177.130 177.130 176.301 0.829 RESID 89 (I): CA 63.692 63.692 63.911 -0.219 RESID 89 (I): CB 37.430 37.430 37.505 -0.075 RESID 89 (I): H 8.384 8.384 8.376 0.008 RESID 90 (N): N 119.090 119.090 118.906 0.184 RESID 90 (N): HA 4.244 4.244 4.344 -0.100 RESID 90 (N): C 173.870 173.870 174.144 -0.274 RESID 90 (N): CA 55.690 55.690 54.702 0.988 RESID 90 (N): CB 37.400 37.400 36.924 0.476 RESID 90 (N): H 9.136 9.136 9.038 0.098 RESID 91 (E): N 122.200 122.200 118.467 3.733 RESID 91 (E): HA 4.204 4.204 4.695 -0.491 RESID 91 (E): C 176.040 176.040 174.793 1.247 RESID 91 (E): CA 57.700 57.700 53.982 3.718 RESID 91 (E): CB 31.380 31.380 33.264 -1.883 RESID 91 (E): H 8.157 8.157 7.795 0.362 RESID 92 (Q): N 124.360 124.360 121.500 2.860 RESID 92 (Q): HA 4.834 4.834 4.850 -0.016 RESID 92 (Q): C 174.920 174.920 175.924 -1.004 RESID 92 (Q): CA 55.726 55.726 57.525 -1.799 RESID 92 (Q): CB 28.992 28.992 29.484 -0.492 RESID 92 (Q): H 8.605 8.605 8.763 -0.158 RESID 93 (V): N 118.540 118.540 113.711 4.829 RESID 93 (V): HA 4.703 4.703 4.437 0.266 RESID 93 (V): C 174.780 174.780 173.842 0.938 RESID 93 (V): CA 59.533 59.533 59.589 -0.056 RESID 93 (V): CB 35.987 35.987 35.342 0.645 RESID 93 (V): H 8.997 8.997 9.024 -0.027 RESID 94 (L): N 118.610 118.610 120.345 -1.735 RESID 94 (L): HA 5.002 5.002 5.224 -0.222 RESID 94 (L): C 175.290 175.290 175.273 0.017 RESID 94 (L): CA 53.858 53.858 53.454 0.404 RESID 94 (L): CB 44.658 44.658 43.824 0.834 RESID 94 (L): H 8.618 8.618 8.428 0.190 RESID 95 (A): N 122.870 122.870 126.152 -3.282 RESID 95 (A): HA 5.865 5.865 5.502 0.363 RESID 95 (A): C 176.220 176.220 176.693 -0.473 RESID 95 (A): CA 49.950 49.950 50.252 -0.302 RESID 95 (A): CB 23.140 23.140 22.835 0.305 RESID 95 (A): H 9.335 9.335 9.328 0.007 RESID 96 (S): N 117.200 117.200 120.730 -3.530 RESID 96 (S): HA 4.520 4.520 4.556 -0.036 RESID 96 (S): C 174.250 174.250 174.111 0.139 RESID 96 (S): CA 57.245 57.245 59.260 -2.015 RESID 96 (S): CB 63.974 63.974 63.150 0.824 RESID 96 (S): H 8.513 8.513 8.907 -0.394 RESID 97 (W): N 125.340 125.340 130.204 -4.864 RESID 97 (W): HA 5.237 5.237 4.347 0.890 RESID 97 (W): C 176.630 176.630 177.042 -0.412 RESID 97 (W): CA 54.890 54.890 56.956 -2.066 RESID 97 (W): CB 31.020 31.020 30.183 0.837 RESID 97 (W): H 8.621 8.621 8.828 -0.207 RESID 98 (S): N 118.120 118.120 118.167 -0.047 RESID 98 (S): HA 3.912 3.912 3.927 -0.015 RESID 98 (S): C 173.650 173.650 175.012 -1.362 RESID 98 (S): CA 59.400 59.400 60.663 -1.263 RESID 98 (S): CB 62.330 62.330 62.860 -0.530 RESID 98 (S): H 6.530 6.530 8.046 -1.516 RESID 99 (D): N 119.980 119.980 118.284 1.696 RESID 99 (D): HA 4.440 4.440 4.234 0.206 RESID 99 (D): C 176.200 176.200 176.539 -0.339 RESID 99 (D): CA 53.420 53.420 55.911 -2.491 RESID 99 (D): CB 40.190 40.190 41.384 -1.194 RESID 99 (D): H 7.834 7.834 7.483 0.351 RESID 100 (S): N 110.670 110.670 109.896 0.774 RESID 100 (S): HA 3.923 3.923 4.454 -0.531 RESID 100 (S): C 173.090 173.090 173.694 -0.604 RESID 100 (S): CA 60.410 60.410 58.904 1.506 RESID 100 (S): CB 62.350 62.350 64.366 -2.016 RESID 100 (S): H 8.127 8.127 8.332 -0.205 RESID 101 (R): N 120.850 120.850 120.667 0.183 RESID 101 (R): HA 4.471 4.471 4.392 0.079 RESID 101 (R): C 174.190 174.190 174.602 -0.412 RESID 101 (R): CA 55.010 55.010 54.406 0.604 RESID 101 (R): CB 31.000 31.000 30.859 0.141 RESID 101 (R): H 8.097 8.097 8.081 0.016 RESID 102 (F): N 118.370 118.370 119.202 -0.832 RESID 102 (F): HA 4.833 4.833 4.601 0.232 RESID 102 (F): C 175.840 175.840 176.106 -0.266 RESID 102 (F): CA 57.740 57.740 58.720 -0.980 RESID 102 (F): CB 41.020 41.020 38.581 2.439 RESID 102 (F): H 8.400 8.400 7.801 0.599 RESID 103 (Y): N 119.450 119.450 121.006 -1.556 RESID 103 (Y): HA 5.140 5.140 5.300 -0.160 RESID 103 (Y): CA 55.710 55.710 55.527 0.183 RESID 103 (Y): CB 41.660 41.660 42.390 -0.730 RESID 103 (Y): H 9.263 9.263 8.955 0.308 RESID 104 (P): HA 5.028 5.028 5.239 -0.211 RESID 104 (P): C 175.500 175.500 175.859 -0.359 RESID 104 (P): CA 63.860 63.860 62.675 1.185 RESID 104 (P): CB 32.600 32.600 32.634 -0.034 RESID 105 (A): N 124.530 124.530 122.352 2.178 RESID 105 (A): HA 4.798 4.798 3.882 0.916 RESID 105 (A): C 174.470 174.470 174.611 -0.141 RESID 105 (A): CA 50.880 50.880 50.848 0.032 RESID 105 (A): CB 23.400 23.400 21.778 1.622 RESID 105 (A): H 9.121 9.121 8.488 0.633 RESID 106 (K): N 117.940 117.940 118.138 -0.198 RESID 106 (K): HA 5.217 5.217 5.175 0.042 RESID 106 (K): C 176.420 176.420 175.971 0.449 RESID 106 (K): CA 54.000 54.000 54.016 -0.016 RESID 106 (K): CB 36.080 36.080 35.380 0.700 RESID 106 (K): H 8.064 8.064 8.501 -0.437 RESID 107 (V): N 123.950 123.950 123.474 0.476 RESID 107 (V): HA 3.956 3.956 4.191 -0.235 RESID 107 (V): C 177.040 177.040 176.899 0.141 RESID 107 (V): CA 64.060 64.060 63.375 0.685 RESID 107 (V): CB 31.930 31.930 31.555 0.375 RESID 107 (V): H 8.264 8.264 8.778 -0.514 RESID 108 (T): N 121.600 121.600 117.395 4.205 RESID 108 (T): HA 4.680 4.680 4.544 0.136 RESID 108 (T): C 175.270 175.270 174.377 0.893 RESID 108 (T): CA 62.180 62.180 61.636 0.544 RESID 108 (T): CB 68.940 68.940 70.376 -1.435 RESID 108 (T): H 9.633 9.633 8.984 0.649 RESID 109 (A): N 123.390 123.390 123.795 -0.405 RESID 109 (A): HA 4.439 4.439 4.607 -0.168 RESID 109 (A): C 174.910 174.910 174.859 0.051 RESID 109 (A): CA 53.410 53.410 51.808 1.602 RESID 109 (A): CB 22.215 22.215 21.310 0.905 RESID 109 (A): H 8.058 8.058 7.846 0.212 RESID 110 (V): N 123.310 123.310 119.114 4.196 RESID 110 (V): HA 4.100 4.100 4.118 -0.018 RESID 110 (V): C 175.510 175.510 174.537 0.973 RESID 110 (V): CA 62.680 62.680 60.820 1.860 RESID 110 (V): CB 32.730 32.730 35.158 -2.428 RESID 110 (V): H 8.541 8.541 8.238 0.303 RESID 111 (N): N 123.230 123.230 123.551 -0.321 RESID 111 (N): HA 4.937 4.937 4.958 -0.021 RESID 111 (N): CA 53.095 53.095 52.200 0.895 RESID 111 (N): CB 39.550 39.550 40.583 -1.033 RESID 111 (N): H 7.957 7.957 8.526 -0.569 RESID 112 (K): HA 4.184 4.184 3.899 0.285 RESID 112 (K): C 176.120 176.120 177.057 -0.937 RESID 112 (K): CA 58.310 58.310 58.733 -0.423 RESID 112 (K): CB 31.910 31.910 32.409 -0.499 RESID 113 (D): N 117.410 117.410 116.672 0.738 RESID 113 (D): HA 4.532 4.532 4.429 0.103 RESID 113 (D): C 177.040 177.040 177.007 0.033 RESID 113 (D): CA 52.887 52.887 55.112 -2.225 RESID 113 (D): CB 39.990 39.990 41.089 -1.099 RESID 113 (D): H 7.867 7.867 8.079 -0.212 RESID 114 (G): N 107.300 107.300 105.886 1.414 RESID 114 (G): C 174.640 174.640 173.442 1.198 RESID 114 (G): CA 45.790 45.790 44.877 0.913 RESID 114 (G): H 7.944 7.944 8.077 -0.133 RESID 115 (T): N 108.940 108.940 112.170 -3.230 RESID 115 (T): HA 4.824 4.824 5.407 -0.583 RESID 115 (T): C 173.650 173.650 172.128 1.522 RESID 115 (T): CA 60.640 60.640 60.015 0.625 RESID 115 (T): CB 72.740 72.740 72.318 0.422 RESID 115 (T): H 7.381 7.381 7.861 -0.480 RESID 116 (Y): N 116.170 116.170 117.999 -1.829 RESID 116 (Y): HA 5.175 5.175 4.914 0.261 RESID 116 (Y): C 175.890 175.890 174.276 1.614 RESID 116 (Y): CA 57.010 57.010 57.770 -0.760 RESID 116 (Y): CB 42.170 42.170 43.773 -1.603 RESID 116 (Y): H 9.058 9.058 9.388 -0.330 RESID 117 (T): N 120.780 120.780 118.639 2.141 RESID 117 (T): HA 5.116 5.116 5.394 -0.278 RESID 117 (T): C 173.990 173.990 173.408 0.582 RESID 117 (T): CA 63.060 63.060 61.286 1.774 RESID 117 (T): CB 69.255 69.255 70.844 -1.589 RESID 117 (T): H 9.035 9.035 8.959 0.076 RESID 118 (V): N 120.000 120.000 118.967 1.033 RESID 118 (V): HA 5.249 5.249 5.027 0.222 RESID 118 (V): C 172.390 172.390 173.155 -0.765 RESID 118 (V): CA 57.740 57.740 59.207 -1.467 RESID 118 (V): CB 34.930 34.930 35.637 -0.707 RESID 118 (V): H 9.183 9.183 9.014 0.169 RESID 119 (K): N 121.000 121.000 121.518 -0.518 RESID 119 (K): HA 5.062 5.062 5.200 -0.138 RESID 119 (K): C 178.050 178.050 175.087 2.963 RESID 119 (K): CA 54.210 54.210 54.235 -0.025 RESID 119 (K): CB 34.920 34.920 36.201 -1.281 RESID 119 (K): H 8.802 8.802 8.714 0.088 RESID 120 (F): N 127.480 127.480 124.988 2.492 RESID 120 (F): HA 4.746 4.746 4.321 0.425 RESID 120 (F): C 178.110 178.110 176.744 1.366 RESID 120 (F): CA 59.610 59.610 57.129 2.481 RESID 120 (F): CB 42.040 42.040 40.130 1.910 RESID 120 (F): H 9.634 9.634 9.193 0.441 RESID 121 (Y): N 119.600 119.600 122.822 -3.222 RESID 121 (Y): HA 4.404 4.404 4.163 0.241 RESID 121 (Y): C 174.890 174.890 176.986 -2.096 RESID 121 (Y): CA 59.912 59.912 60.869 -0.957 RESID 121 (Y): CB 37.440 37.440 37.935 -0.495 RESID 121 (Y): H 8.679 8.679 8.140 0.539 RESID 122 (D): N 117.780 117.780 117.473 0.307 RESID 122 (D): HA 4.313 4.313 4.512 -0.199 RESID 122 (D): C 176.810 176.810 177.459 -0.649 RESID 122 (D): CA 52.670 52.670 55.083 -2.413 RESID 122 (D): CB 38.710 38.710 41.295 -2.585 RESID 122 (D): H 7.128 7.128 7.979 -0.851 RESID 123 (G): N 108.200 108.200 105.992 2.208 RESID 123 (G): C 173.670 173.670 174.001 -0.331 RESID 123 (G): CA 45.250 45.250 44.771 0.479 RESID 123 (G): H 8.242 8.242 8.143 0.099 RESID 124 (V): N 121.320 121.320 122.291 -0.971 RESID 124 (V): HA 3.843 3.843 4.098 -0.255 RESID 124 (V): C 174.610 174.610 175.374 -0.764 RESID 124 (V): CA 63.970 63.970 63.219 0.751 RESID 124 (V): CB 32.240 32.240 32.446 -0.206 RESID 124 (V): H 6.877 6.877 7.958 -1.081 RESID 125 (V): N 129.030 129.030 125.212 3.818 RESID 125 (V): HA 5.269 5.269 5.194 0.075 RESID 125 (V): C 176.640 176.640 175.399 1.241 RESID 125 (V): CA 61.080 61.080 60.890 0.190 RESID 125 (V): CB 33.420 33.420 35.013 -1.593 RESID 125 (V): H 8.529 8.529 8.444 0.085 RESID 126 (Q): N 125.880 125.880 124.609 1.271 RESID 126 (Q): HA 4.837 4.837 4.852 -0.015 RESID 126 (Q): C 173.960 173.960 174.040 -0.080 RESID 126 (Q): CA 54.640 54.640 54.261 0.379 RESID 126 (Q): CB 34.680 34.680 32.344 2.336 RESID 126 (Q): H 8.989 8.989 8.991 -0.002 RESID 127 (T): N 121.970 121.970 118.756 3.214 RESID 127 (T): HA 5.347 5.347 5.519 -0.172 RESID 127 (T): C 174.500 174.500 174.301 0.199 RESID 127 (T): CA 62.730 62.730 61.738 0.992 RESID 127 (T): CB 69.540 69.540 69.828 -0.287 RESID 127 (T): H 8.912 8.912 8.540 0.372 RESID 128 (V): N 121.810 121.810 119.930 1.880 RESID 128 (V): HA 5.002 5.002 5.036 -0.034 RESID 128 (V): C 174.840 174.840 174.093 0.747 RESID 128 (V): CA 59.050 59.050 59.606 -0.556 RESID 128 (V): CB 35.840 35.840 35.596 0.244 RESID 128 (V): H 9.513 9.513 9.366 0.147 RESID 129 (K): N 121.050 121.050 118.762 2.288 RESID 129 (K): HA 4.436 4.436 4.964 -0.528 RESID 129 (K): C 178.110 178.110 178.248 -0.138 RESID 129 (K): CA 57.110 57.110 55.047 2.063 RESID 129 (K): CB 34.170 34.170 34.098 0.072 RESID 129 (K): H 9.021 9.021 8.813 0.208 RESID 130 (H): N 119.600 119.600 120.902 -1.302 RESID 130 (H): HA 4.476 4.476 4.436 0.040 RESID 130 (H): C 176.820 176.820 177.604 -0.784 RESID 130 (H): CA 60.350 60.350 59.563 0.787 RESID 130 (H): CB 30.460 30.460 30.225 0.235 RESID 130 (H): H 8.679 8.679 8.796 -0.117 RESID 131 (I): N 109.320 109.320 113.042 -3.722 RESID 131 (I): HA 4.260 4.260 3.697 0.563 RESID 131 (I): C 176.350 176.350 175.653 0.697 RESID 131 (I): CA 62.710 62.710 62.626 0.084 RESID 131 (I): CB 38.060 38.060 36.881 1.179 RESID 131 (I): H 6.790 6.790 8.244 -1.454 RESID 132 (H): N 121.710 121.710 116.069 5.641 RESID 132 (H): HA 4.972 4.972 4.881 0.091 RESID 132 (H): C 172.680 172.680 174.324 -1.644 RESID 132 (H): CA 55.110 55.110 55.928 -0.818 RESID 132 (H): CB 31.830 31.830 31.506 0.324 RESID 132 (H): H 8.064 8.064 7.641 0.423 RESID 133 (V): N 118.360 118.360 117.291 1.069 RESID 133 (V): HA 5.004 5.004 5.009 -0.005 RESID 133 (V): C 173.990 173.990 173.807 0.183 RESID 133 (V): CA 61.300 61.300 60.716 0.584 RESID 133 (V): CB 34.050 34.050 34.978 -0.928 RESID 133 (V): H 7.614 7.614 7.456 0.158 RESID 134 (K): N 123.720 123.720 121.247 2.473 RESID 134 (K): HA 4.820 4.820 4.705 0.115 RESID 134 (K): C 173.820 173.820 174.631 -0.811 RESID 134 (K): CA 54.220 54.220 53.431 0.789 RESID 134 (K): CB 36.630 36.630 35.732 0.898 RESID 134 (K): H 9.207 9.207 8.721 0.486 RESID 135 (A): N 121.610 121.610 120.991 0.619 RESID 135 (A): HA 4.436 4.436 3.907 0.529 RESID 135 (A): C 177.670 177.670 177.316 0.354 RESID 135 (A): CA 52.200 52.200 52.577 -0.376 RESID 135 (A): CB 19.110 19.110 19.117 -0.007 RESID 135 (A): H 8.560 8.560 8.415 0.145 RESID 136 (F): N 120.080 120.080 119.438 0.642 RESID 136 (F): HA 4.263 4.263 3.958 0.305 RESID 136 (F): C 175.380 175.380 175.761 -0.381 RESID 136 (F): CA 58.860 58.860 59.268 -0.408 RESID 136 (F): CB 40.150 40.150 39.013 1.137 RESID 136 (F): H 8.680 8.680 7.361 1.319 RESID 137 (S): N 117.820 117.820 114.089 3.731 RESID 137 (S): HA 4.367 4.367 4.187 0.180 RESID 137 (S): CA 57.350 57.350 58.769 -1.419 RESID 137 (S): CB 64.220 64.220 63.565 0.655 RESID 137 (S): H 7.298 7.298 7.695 -0.397 RESID 138 (K): HA 4.178 4.178 3.772 0.406 RESID 138 (K): C 176.260 176.260 177.440 -1.180 RESID 138 (K): CA 56.740 56.740 58.589 -1.849 RESID 138 (K): CB 32.800 32.800 32.323 0.477 RESID 139 (D): N 120.500 120.500 119.084 1.416 RESID 139 (D): HA 4.525 4.525 4.370 0.155 RESID 139 (D): CA 54.640 54.640 56.035 -1.395 RESID 139 (D): CB 40.980 40.980 41.211 -0.231 RESID 139 (D): H 8.245 8.245 8.524 -0.279 RESID 140 (Q): N 120.290 120.290 114.874 5.416 RESID 140 (Q): HA 4.247 4.247 4.489 -0.242 RESID 140 (Q): CA 56.060 56.060 54.608 1.452 RESID 140 (Q): CB 29.390 29.390 31.907 -2.517 RESID 140 (Q): H 8.212 8.212 8.114 0.098 RESID 141 (N): N 121.710 121.710 118.236 3.474 RESID 141 (N): HA 4.721 4.721 4.798 -0.077 RESID 141 (N): CA 53.079 53.079 54.000 -0.921 RESID 141 (N): CB 38.910 38.910 39.777 -0.867 RESID 141 (N): H 8.064 8.064 8.731 -0.667 RESID 142 (I): N 120.890 120.890 119.937 0.953 RESID 142 (I): HA 4.172 4.172 4.309 -0.137 RESID 142 (I): C 176.330 176.330 176.429 -0.099 RESID 142 (I): CA 61.350 61.350 62.631 -1.281 RESID 142 (I): CB 38.575 38.575 40.139 -1.564 RESID 142 (I): H 8.010 8.010 8.963 -0.953 RESID 143 (V): N 123.520 123.520 115.249 8.271 RESID 143 (V): HA 4.108 4.108 4.475 -0.367 RESID 143 (V): C 176.740 176.740 177.514 -0.774 RESID 143 (V): CA 62.710 62.710 62.181 0.529 RESID 143 (V): CB 32.570 32.570 33.212 -0.642 RESID 143 (V): H 8.157 8.157 8.819 -0.662 RESID 144 (G): N 112.060 112.060 110.518 1.542 RESID 144 (G): C 173.940 173.940 174.056 -0.116 RESID 144 (G): CA 45.480 45.480 46.754 -1.274 RESID 144 (G): H 8.408 8.408 8.811 -0.403 RESID 145 (N): N 118.830 118.830 116.630 2.200 RESID 145 (N): HA 4.716 4.716 4.690 0.026 RESID 145 (N): C 175.220 175.220 173.450 1.770 RESID 145 (N): CA 53.160 53.160 52.909 0.251 RESID 145 (N): CB 39.000 39.000 40.917 -1.917 RESID 145 (N): H 8.305 8.305 7.674 0.631 RESID 146 (A): N 124.400 124.400 126.607 -2.207 RESID 146 (A): HA 4.340 4.340 4.397 -0.057 RESID 146 (A): C 177.870 177.870 176.987 0.883 RESID 146 (A): CA 53.020 53.020 52.373 0.647 RESID 146 (A): CB 19.090 19.090 19.035 0.055 RESID 146 (A): H 8.341 8.341 8.742 -0.401 RESID 364 (A): N 124.540 124.540 127.613 -3.073 RESID 364 (A): HA 4.264 4.264 4.724 -0.460 RESID 364 (A): CA 52.655 52.655 52.094 0.561 RESID 364 (A): CB 19.130 19.130 21.336 -2.206 RESID 364 (A): H 8.267 8.267 8.656 -0.389 RESID 365 (H): HA 4.824 4.824 4.395 0.429 RESID 365 (H): H 8.447 8.447 8.140 0.307 RESID 366 (S): N 117.450 117.450 113.093 4.357 RESID 366 (S): HA 4.460 4.460 4.425 0.035 RESID 366 (S): CA 58.330 58.330 57.120 1.210 RESID 366 (S): CB 64.030 64.030 64.797 -0.767 RESID 366 (S): H 8.287 8.287 7.814 0.473 RESID 367 (S): N 117.450 117.450 114.265 3.185 RESID 367 (S): HA 4.460 4.460 4.679 -0.219 RESID 367 (S): CA 58.330 58.330 58.089 0.241 RESID 367 (S): CB 64.030 64.030 63.689 0.341 RESID 367 (S): H 8.287 8.287 8.419 -0.132 RESID 372 (K): N 123.390 123.390 121.505 1.885 RESID 372 (K): HA 4.348 4.348 4.488 -0.140 RESID 372 (K): CA 56.640 56.640 56.892 -0.252 RESID 372 (K): CB 33.150 33.150 33.355 -0.205 RESID 372 (K): H 8.416 8.416 8.099 0.317 RESID 373 (K): N 123.390 123.390 121.218 2.172 RESID 373 (K): HA 4.348 4.348 4.127 0.221 RESID 373 (K): CA 56.286 56.286 57.035 -0.749 RESID 373 (K): CB 33.150 33.150 33.248 -0.098 RESID 373 (K): H 8.416 8.416 8.074 0.342 N HA C CA CB H RESID 86 (E): 1.147 -0.196 1.391 1.715 -0.633 0.720 RESID 87 (F): -4.232 0.108 -0.776 -0.232 0.125 -0.836 RESID 88 (Q): -2.262 -0.019 0.790 -0.272 -0.386 0.405 RESID 89 (I): -2.241 -0.335 0.829 -0.219 -0.075 0.008 RESID 90 (N): 0.184 -0.100 -0.274 0.988 0.476 0.098 RESID 91 (E): 3.733 -0.491 1.247 3.718 -1.883 0.362 RESID 92 (Q): 2.860 -0.016 -1.004 -1.799 -0.492 -0.158 RESID 93 (V): 4.829 0.266 0.938 -0.056 0.645 -0.027 RESID 94 (L): -1.735 -0.222 0.017 0.404 0.834 0.190 RESID 95 (A): -3.282 0.363 -0.473 -0.302 0.305 0.007 RESID 96 (S): -3.530 -0.036 0.139 -2.015 0.824 -0.394 RESID 97 (W): -4.864 0.890 -0.412 -2.066 0.837 -0.207 RESID 98 (S): -0.047 -0.015 -1.362 -1.263 -0.530 -1.516 RESID 99 (D): 1.696 0.206 -0.339 -2.491 -1.194 0.351 RESID 100 (S): 0.774 -0.531 -0.604 1.506 -2.016 -0.205 RESID 101 (R): 0.183 0.079 -0.412 0.604 0.141 0.016 RESID 102 (F): -0.832 0.232 -0.266 -0.980 2.439 0.599 RESID 103 (Y): -1.556 -0.160 ----- 0.183 -0.730 0.308 RESID 104 (P): ----- -0.211 -0.359 1.185 -0.034 ----- RESID 105 (A): 2.178 0.916 -0.141 0.032 1.622 0.633 RESID 106 (K): -0.198 0.042 0.449 -0.016 0.700 -0.437 RESID 107 (V): 0.476 -0.235 0.141 0.685 0.375 -0.514 RESID 108 (T): 4.205 0.136 0.893 0.544 -1.435 0.649 RESID 109 (A): -0.405 -0.168 0.051 1.602 0.905 0.212 RESID 110 (V): 4.196 -0.018 0.973 1.860 -2.428 0.303 RESID 111 (N): -0.321 -0.021 ----- 0.895 -1.033 -0.569 RESID 112 (K): ----- 0.285 -0.937 -0.423 -0.499 ----- RESID 113 (D): 0.738 0.103 0.033 -2.225 -1.099 -0.212 RESID 114 (G): 1.414 ----- 1.198 0.913 ----- -0.133 RESID 115 (T): -3.230 -0.583 1.522 0.625 0.422 -0.480 RESID 116 (Y): -1.829 0.261 1.614 -0.760 -1.603 -0.330 RESID 117 (T): 2.141 -0.278 0.582 1.774 -1.589 0.076 RESID 118 (V): 1.033 0.222 -0.765 -1.467 -0.707 0.169 RESID 119 (K): -0.518 -0.138 2.963 -0.025 -1.281 0.088 RESID 120 (F): 2.492 0.425 1.366 2.481 1.910 0.441 RESID 121 (Y): -3.222 0.241 -2.096 -0.957 -0.495 0.539 RESID 122 (D): 0.307 -0.199 -0.649 -2.413 -2.585 -0.851 RESID 123 (G): 2.208 ----- -0.331 0.479 ----- 0.099 RESID 124 (V): -0.971 -0.255 -0.764 0.751 -0.206 -1.081 RESID 125 (V): 3.818 0.075 1.241 0.190 -1.593 0.085 RESID 126 (Q): 1.271 -0.015 -0.080 0.379 2.336 -0.002 RESID 127 (T): 3.214 -0.172 0.199 0.992 -0.287 0.372 RESID 128 (V): 1.880 -0.034 0.747 -0.556 0.244 0.147 RESID 129 (K): 2.288 -0.528 -0.138 2.063 0.072 0.208 RESID 130 (H): -1.302 0.040 -0.784 0.787 0.235 -0.117 RESID 131 (I): -3.722 0.563 0.697 0.084 1.179 -1.454 RESID 132 (H): 5.641 0.091 -1.644 -0.818 0.324 0.423 RESID 133 (V): 1.069 -0.005 0.183 0.584 -0.928 0.158 RESID 134 (K): 2.473 0.115 -0.811 0.789 0.898 0.486 RESID 135 (A): 0.619 0.529 0.354 -0.376 -0.007 0.145 RESID 136 (F): 0.642 0.305 -0.381 -0.408 1.137 1.319 RESID 137 (S): 3.731 0.180 ----- -1.419 0.655 -0.397 RESID 138 (K): ----- 0.406 -1.180 -1.849 0.477 ----- RESID 139 (D): 1.416 0.155 ----- -1.395 -0.231 -0.279 RESID 140 (Q): 5.416 -0.242 ----- 1.452 -2.517 0.098 RESID 141 (N): 3.474 -0.077 ----- -0.921 -0.867 -0.667 RESID 142 (I): 0.953 -0.137 -0.099 -1.281 -1.564 -0.953 RESID 143 (V): 8.271 -0.367 -0.774 0.529 -0.642 -0.662 RESID 144 (G): 1.542 ----- -0.116 -1.274 ----- -0.403 RESID 145 (N): 2.200 0.026 1.770 0.251 -1.917 0.631 RESID 146 (A): -2.207 -0.057 0.883 0.647 0.055 -0.401 RESID 364 (A): -3.073 -0.460 ----- 0.561 -2.206 -0.389 RESID 365 (H): ----- 0.429 ----- ----- ----- 0.307 RESID 366 (S): 4.357 0.035 ----- 1.210 -0.767 0.473 RESID 367 (S): 3.185 -0.219 ----- 0.241 0.341 -0.132 RESID 372 (K): 1.885 -0.140 ----- -0.252 -0.205 0.317 RESID 373 (K): 2.172 0.221 ----- -0.749 -0.098 0.342 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 63 Average Difference: -0.837 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 71 Average Difference: -0.037 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 56 Average Difference: -0.114 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 67 Average Difference: -0.040 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 64 Average Difference: 0.257 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 64 Average Difference: 0.032 +/- 0.523 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.168 0.268 RESID 85 (S): C 173.840 173.840 173.708 0.132 RESID 85 (S): CA 58.100 58.100 59.076 -0.976 RESID 85 (S): CB 64.010 64.010 63.084 0.926 RESID 86 (E): N 122.440 122.440 119.412 3.028 RESID 86 (E): HA 4.051 4.051 4.382 -0.331 RESID 86 (E): C 175.710 175.710 176.140 -0.430 RESID 86 (E): CA 57.119 57.119 55.884 1.235 RESID 86 (E): CB 30.746 30.746 31.826 -1.081 RESID 86 (E): H 8.107 8.107 8.990 -0.883 RESID 87 (F): N 118.700 118.700 116.393 2.307 RESID 87 (F): HA 4.873 4.873 4.099 0.774 RESID 87 (F): C 174.600 174.600 174.591 0.009 RESID 87 (F): CA 57.125 57.125 58.916 -1.791 RESID 87 (F): CB 40.769 40.769 35.928 4.841 RESID 87 (F): H 7.598 7.598 8.435 -0.837 RESID 88 (Q): N 118.630 118.630 117.106 1.524 RESID 88 (Q): HA 4.678 4.678 4.468 0.210 RESID 88 (Q): C 175.670 175.670 176.370 -0.700 RESID 88 (Q): CA 53.455 53.455 54.760 -1.305 RESID 88 (Q): CB 31.900 31.900 29.966 1.934 RESID 88 (Q): H 8.906 8.906 7.883 1.023 RESID 89 (I): N 118.880 118.880 120.302 -1.422 RESID 89 (I): HA 3.396 3.396 3.593 -0.197 RESID 89 (I): C 177.130 177.130 176.510 0.620 RESID 89 (I): CA 63.692 63.692 63.814 -0.122 RESID 89 (I): CB 37.430 37.430 37.571 -0.141 RESID 89 (I): H 8.384 8.384 8.283 0.101 RESID 90 (N): N 119.090 119.090 118.418 0.672 RESID 90 (N): HA 4.244 4.244 4.319 -0.075 RESID 90 (N): C 173.870 173.870 173.854 0.016 RESID 90 (N): CA 55.690 55.690 55.039 0.651 RESID 90 (N): CB 37.400 37.400 36.809 0.591 RESID 90 (N): H 9.136 9.136 9.011 0.126 RESID 91 (E): N 122.200 122.200 117.728 4.472 RESID 91 (E): HA 4.204 4.204 4.627 -0.423 RESID 91 (E): C 176.040 176.040 175.056 0.984 RESID 91 (E): CA 57.700 57.700 54.869 2.831 RESID 91 (E): CB 31.380 31.380 32.407 -1.027 RESID 91 (E): H 8.157 8.157 7.981 0.176 RESID 92 (Q): N 124.360 124.360 119.455 4.905 RESID 92 (Q): HA 4.834 4.834 5.265 -0.431 RESID 92 (Q): C 174.920 174.920 175.965 -1.045 RESID 92 (Q): CA 55.726 55.726 55.347 0.379 RESID 92 (Q): CB 28.992 28.992 29.892 -0.899 RESID 92 (Q): H 8.605 8.605 8.601 0.004 RESID 93 (V): N 118.540 118.540 113.089 5.451 RESID 93 (V): HA 4.703 4.703 4.486 0.217 RESID 93 (V): C 174.780 174.780 173.885 0.895 RESID 93 (V): CA 59.533 59.533 60.186 -0.653 RESID 93 (V): CB 35.987 35.987 34.852 1.135 RESID 93 (V): H 8.997 8.997 9.054 -0.057 RESID 94 (L): N 118.610 118.610 120.729 -2.119 RESID 94 (L): HA 5.002 5.002 4.932 0.070 RESID 94 (L): C 175.290 175.290 175.179 0.111 RESID 94 (L): CA 53.858 53.858 53.563 0.295 RESID 94 (L): CB 44.658 44.658 42.760 1.898 RESID 94 (L): H 8.618 8.618 8.678 -0.060 RESID 95 (A): N 122.870 122.870 125.554 -2.684 RESID 95 (A): HA 5.865 5.865 5.296 0.569 RESID 95 (A): C 176.220 176.220 176.595 -0.375 RESID 95 (A): CA 49.950 49.950 50.413 -0.463 RESID 95 (A): CB 23.140 23.140 22.894 0.246 RESID 95 (A): H 9.335 9.335 9.264 0.071 RESID 96 (S): N 117.200 117.200 120.394 -3.194 RESID 96 (S): HA 4.520 4.520 4.702 -0.182 RESID 96 (S): C 174.250 174.250 174.547 -0.297 RESID 96 (S): CA 57.245 57.245 59.516 -2.271 RESID 96 (S): CB 63.974 63.974 63.627 0.347 RESID 96 (S): H 8.513 8.513 8.863 -0.350 RESID 97 (W): N 125.340 125.340 130.282 -4.942 RESID 97 (W): HA 5.237 5.237 4.501 0.736 RESID 97 (W): C 176.630 176.630 176.920 -0.290 RESID 97 (W): CA 54.890 54.890 56.629 -1.739 RESID 97 (W): CB 31.020 31.020 30.432 0.588 RESID 97 (W): H 8.621 8.621 9.096 -0.475 RESID 98 (S): N 118.120 118.120 118.226 -0.106 RESID 98 (S): HA 3.912 3.912 3.949 -0.037 RESID 98 (S): C 173.650 173.650 175.095 -1.445 RESID 98 (S): CA 59.400 59.400 60.695 -1.295 RESID 98 (S): CB 62.330 62.330 62.806 -0.476 RESID 98 (S): H 6.530 6.530 8.137 -1.607 RESID 99 (D): N 119.980 119.980 119.905 0.075 RESID 99 (D): HA 4.440 4.440 4.214 0.226 RESID 99 (D): C 176.200 176.200 176.622 -0.422 RESID 99 (D): CA 53.420 53.420 55.970 -2.550 RESID 99 (D): CB 40.190 40.190 41.356 -1.166 RESID 99 (D): H 7.834 7.834 7.607 0.227 RESID 100 (S): N 110.670 110.670 109.403 1.267 RESID 100 (S): HA 3.923 3.923 4.407 -0.484 RESID 100 (S): C 173.090 173.090 172.938 0.152 RESID 100 (S): CA 60.410 60.410 59.535 0.875 RESID 100 (S): CB 62.350 62.350 64.896 -2.546 RESID 100 (S): H 8.127 8.127 8.186 -0.059 RESID 101 (R): N 120.850 120.850 119.541 1.309 RESID 101 (R): HA 4.471 4.471 4.628 -0.157 RESID 101 (R): C 174.190 174.190 174.390 -0.200 RESID 101 (R): CA 55.010 55.010 54.145 0.865 RESID 101 (R): CB 31.000 31.000 30.967 0.033 RESID 101 (R): H 8.097 8.097 7.783 0.314 RESID 102 (F): N 118.370 118.370 118.719 -0.349 RESID 102 (F): HA 4.833 4.833 4.815 0.018 RESID 102 (F): C 175.840 175.840 175.575 0.265 RESID 102 (F): CA 57.740 57.740 57.005 0.735 RESID 102 (F): CB 41.020 41.020 38.583 2.437 RESID 102 (F): H 8.400 8.400 8.108 0.292 RESID 103 (Y): N 119.450 119.450 119.428 0.022 RESID 103 (Y): HA 5.140 5.140 5.330 -0.190 RESID 103 (Y): CA 55.710 55.710 55.230 0.480 RESID 103 (Y): CB 41.660 41.660 41.641 0.019 RESID 103 (Y): H 9.263 9.263 8.786 0.477 RESID 104 (P): HA 5.028 5.028 5.217 -0.189 RESID 104 (P): C 175.500 175.500 175.811 -0.311 RESID 104 (P): CA 63.860 63.860 62.732 1.128 RESID 104 (P): CB 32.600 32.600 32.599 0.000 RESID 105 (A): N 124.530 124.530 121.402 3.128 RESID 105 (A): HA 4.798 4.798 3.861 0.937 RESID 105 (A): C 174.470 174.470 174.558 -0.088 RESID 105 (A): CA 50.880 50.880 50.719 0.161 RESID 105 (A): CB 23.400 23.400 22.456 0.944 RESID 105 (A): H 9.121 9.121 8.828 0.293 RESID 106 (K): N 117.940 117.940 121.086 -3.146 RESID 106 (K): HA 5.217 5.217 4.891 0.326 RESID 106 (K): C 176.420 176.420 175.996 0.424 RESID 106 (K): CA 54.000 54.000 55.168 -1.168 RESID 106 (K): CB 36.080 36.080 34.550 1.530 RESID 106 (K): H 8.064 8.064 8.365 -0.301 RESID 107 (V): N 123.950 123.950 127.575 -3.625 RESID 107 (V): HA 3.956 3.956 4.106 -0.150 RESID 107 (V): C 177.040 177.040 176.776 0.264 RESID 107 (V): CA 64.060 64.060 63.921 0.139 RESID 107 (V): CB 31.930 31.930 31.673 0.257 RESID 107 (V): H 8.264 8.264 8.990 -0.726 RESID 108 (T): N 121.600 121.600 118.896 2.704 RESID 108 (T): HA 4.680 4.680 4.474 0.206 RESID 108 (T): C 175.270 175.270 174.576 0.694 RESID 108 (T): CA 62.180 62.180 61.478 0.702 RESID 108 (T): CB 68.940 68.940 70.490 -1.550 RESID 108 (T): H 9.633 9.633 8.848 0.786 RESID 109 (A): N 123.390 123.390 124.107 -0.717 RESID 109 (A): HA 4.439 4.439 4.660 -0.221 RESID 109 (A): C 174.910 174.910 174.843 0.067 RESID 109 (A): CA 53.410 53.410 51.716 1.694 RESID 109 (A): CB 22.215 22.215 21.790 0.425 RESID 109 (A): H 8.058 8.058 7.835 0.223 RESID 110 (V): N 123.310 123.310 119.031 4.279 RESID 110 (V): HA 4.100 4.100 4.321 -0.221 RESID 110 (V): C 175.510 175.510 174.352 1.158 RESID 110 (V): CA 62.680 62.680 60.934 1.746 RESID 110 (V): CB 32.730 32.730 35.209 -2.479 RESID 110 (V): H 8.541 8.541 8.268 0.273 RESID 111 (N): N 123.230 123.230 123.343 -0.113 RESID 111 (N): HA 4.937 4.937 5.029 -0.092 RESID 111 (N): CA 53.095 53.095 51.798 1.297 RESID 111 (N): CB 39.550 39.550 40.700 -1.150 RESID 111 (N): H 7.957 7.957 8.654 -0.697 RESID 112 (K): HA 4.184 4.184 3.918 0.266 RESID 112 (K): C 176.120 176.120 177.159 -1.039 RESID 112 (K): CA 58.310 58.310 58.459 -0.149 RESID 112 (K): CB 31.910 31.910 32.302 -0.392 RESID 113 (D): N 117.410 117.410 116.691 0.719 RESID 113 (D): HA 4.532 4.532 4.469 0.063 RESID 113 (D): C 177.040 177.040 177.101 -0.061 RESID 113 (D): CA 52.887 52.887 54.955 -2.068 RESID 113 (D): CB 39.990 39.990 41.094 -1.104 RESID 113 (D): H 7.867 7.867 8.122 -0.255 RESID 114 (G): N 107.300 107.300 106.201 1.099 RESID 114 (G): C 174.640 174.640 173.385 1.255 RESID 114 (G): CA 45.790 45.790 44.856 0.934 RESID 114 (G): H 7.944 7.944 7.970 -0.026 RESID 115 (T): N 108.940 108.940 111.734 -2.794 RESID 115 (T): HA 4.824 4.824 5.355 -0.531 RESID 115 (T): C 173.650 173.650 172.475 1.175 RESID 115 (T): CA 60.640 60.640 59.697 0.943 RESID 115 (T): CB 72.740 72.740 71.941 0.799 RESID 115 (T): H 7.381 7.381 7.487 -0.106 RESID 116 (Y): N 116.170 116.170 118.193 -2.023 RESID 116 (Y): HA 5.175 5.175 4.992 0.183 RESID 116 (Y): C 175.890 175.890 174.422 1.468 RESID 116 (Y): CA 57.010 57.010 57.311 -0.301 RESID 116 (Y): CB 42.170 42.170 43.825 -1.655 RESID 116 (Y): H 9.058 9.058 9.315 -0.257 RESID 117 (T): N 120.780 120.780 118.635 2.145 RESID 117 (T): HA 5.116 5.116 5.354 -0.238 RESID 117 (T): C 173.990 173.990 173.508 0.482 RESID 117 (T): CA 63.060 63.060 61.404 1.655 RESID 117 (T): CB 69.255 69.255 70.531 -1.276 RESID 117 (T): H 9.035 9.035 8.954 0.081 RESID 118 (V): N 120.000 120.000 118.589 1.411 RESID 118 (V): HA 5.249 5.249 5.045 0.204 RESID 118 (V): C 172.390 172.390 173.020 -0.630 RESID 118 (V): CA 57.740 57.740 59.158 -1.418 RESID 118 (V): CB 34.930 34.930 35.555 -0.625 RESID 118 (V): H 9.183 9.183 8.976 0.207 RESID 119 (K): N 121.000 121.000 122.309 -1.309 RESID 119 (K): HA 5.062 5.062 5.104 -0.042 RESID 119 (K): C 178.050 178.050 175.207 2.843 RESID 119 (K): CA 54.210 54.210 54.143 0.067 RESID 119 (K): CB 34.920 34.920 35.859 -0.939 RESID 119 (K): H 8.802 8.802 8.771 0.031 RESID 120 (F): N 127.480 127.480 125.833 1.647 RESID 120 (F): HA 4.746 4.746 4.228 0.518 RESID 120 (F): C 178.110 178.110 176.902 1.208 RESID 120 (F): CA 59.610 59.610 57.601 2.009 RESID 120 (F): CB 42.040 42.040 39.703 2.337 RESID 120 (F): H 9.634 9.634 9.075 0.559 RESID 121 (Y): N 119.600 119.600 122.125 -2.525 RESID 121 (Y): HA 4.404 4.404 4.256 0.148 RESID 121 (Y): C 174.890 174.890 176.520 -1.630 RESID 121 (Y): CA 59.912 59.912 59.946 -0.034 RESID 121 (Y): CB 37.440 37.440 37.832 -0.392 RESID 121 (Y): H 8.679 8.679 8.125 0.554 RESID 122 (D): N 117.780 117.780 118.154 -0.374 RESID 122 (D): HA 4.313 4.313 4.546 -0.233 RESID 122 (D): C 176.810 176.810 177.118 -0.308 RESID 122 (D): CA 52.670 52.670 54.558 -1.888 RESID 122 (D): CB 38.710 38.710 41.498 -2.788 RESID 122 (D): H 7.128 7.128 7.899 -0.771 RESID 123 (G): N 108.200 108.200 107.194 1.006 RESID 123 (G): C 173.670 173.670 173.732 -0.062 RESID 123 (G): CA 45.250 45.250 45.054 0.196 RESID 123 (G): H 8.242 8.242 7.925 0.317 RESID 124 (V): N 121.320 121.320 119.662 1.658 RESID 124 (V): HA 3.843 3.843 4.552 -0.709 RESID 124 (V): C 174.610 174.610 174.599 0.011 RESID 124 (V): CA 63.970 63.970 61.229 2.741 RESID 124 (V): CB 32.240 32.240 35.993 -3.753 RESID 124 (V): H 6.877 6.877 7.734 -0.857 RESID 125 (V): N 129.030 129.030 125.169 3.861 RESID 125 (V): HA 5.269 5.269 5.152 0.117 RESID 125 (V): C 176.640 176.640 175.054 1.586 RESID 125 (V): CA 61.080 61.080 60.819 0.262 RESID 125 (V): CB 33.420 33.420 35.186 -1.766 RESID 125 (V): H 8.529 8.529 8.504 0.025 RESID 126 (Q): N 125.880 125.880 124.471 1.409 RESID 126 (Q): HA 4.837 4.837 4.904 -0.067 RESID 126 (Q): C 173.960 173.960 174.148 -0.188 RESID 126 (Q): CA 54.640 54.640 54.537 0.103 RESID 126 (Q): CB 34.680 34.680 32.543 2.137 RESID 126 (Q): H 8.989 8.989 9.011 -0.022 RESID 127 (T): N 121.970 121.970 119.118 2.852 RESID 127 (T): HA 5.347 5.347 5.396 -0.049 RESID 127 (T): C 174.500 174.500 173.985 0.515 RESID 127 (T): CA 62.730 62.730 61.251 1.479 RESID 127 (T): CB 69.540 69.540 69.952 -0.412 RESID 127 (T): H 8.912 8.912 8.489 0.423 RESID 128 (V): N 121.810 121.810 121.430 0.380 RESID 128 (V): HA 5.002 5.002 5.075 -0.073 RESID 128 (V): C 174.840 174.840 174.098 0.742 RESID 128 (V): CA 59.050 59.050 59.654 -0.604 RESID 128 (V): CB 35.840 35.840 34.992 0.848 RESID 128 (V): H 9.513 9.513 9.304 0.209 RESID 129 (K): N 121.050 121.050 119.038 2.012 RESID 129 (K): HA 4.436 4.436 5.036 -0.600 RESID 129 (K): C 178.110 178.110 178.312 -0.202 RESID 129 (K): CA 57.110 57.110 54.597 2.513 RESID 129 (K): CB 34.170 34.170 34.496 -0.326 RESID 129 (K): H 9.021 9.021 8.715 0.306 RESID 130 (H): N 119.600 119.600 120.755 -1.155 RESID 130 (H): HA 4.476 4.476 4.373 0.103 RESID 130 (H): C 176.820 176.820 177.601 -0.781 RESID 130 (H): CA 60.350 60.350 59.460 0.890 RESID 130 (H): CB 30.460 30.460 30.221 0.239 RESID 130 (H): H 8.679 8.679 8.431 0.248 RESID 131 (I): N 109.320 109.320 113.290 -3.970 RESID 131 (I): HA 4.260 4.260 3.648 0.612 RESID 131 (I): C 176.350 176.350 175.838 0.512 RESID 131 (I): CA 62.710 62.710 62.724 -0.014 RESID 131 (I): CB 38.060 38.060 36.771 1.289 RESID 131 (I): H 6.790 6.790 8.098 -1.308 RESID 132 (H): N 121.710 121.710 115.214 6.496 RESID 132 (H): HA 4.972 4.972 5.004 -0.032 RESID 132 (H): C 172.680 172.680 173.842 -1.162 RESID 132 (H): CA 55.110 55.110 55.855 -0.745 RESID 132 (H): CB 31.830 31.830 31.919 -0.089 RESID 132 (H): H 8.064 8.064 7.693 0.371 RESID 133 (V): N 118.360 118.360 118.129 0.231 RESID 133 (V): HA 5.004 5.004 4.789 0.215 RESID 133 (V): C 173.990 173.990 173.682 0.308 RESID 133 (V): CA 61.300 61.300 60.845 0.455 RESID 133 (V): CB 34.050 34.050 35.159 -1.109 RESID 133 (V): H 7.614 7.614 7.465 0.149 RESID 134 (K): N 123.720 123.720 121.073 2.647 RESID 134 (K): HA 4.820 4.820 4.747 0.073 RESID 134 (K): C 173.820 173.820 174.318 -0.498 RESID 134 (K): CA 54.220 54.220 53.532 0.688 RESID 134 (K): CB 36.630 36.630 36.135 0.495 RESID 134 (K): H 9.207 9.207 8.503 0.704 RESID 135 (A): N 121.610 121.610 121.513 0.097 RESID 135 (A): HA 4.436 4.436 3.879 0.557 RESID 135 (A): C 177.670 177.670 176.791 0.879 RESID 135 (A): CA 52.200 52.200 52.496 -0.296 RESID 135 (A): CB 19.110 19.110 18.705 0.405 RESID 135 (A): H 8.560 8.560 8.171 0.389 RESID 136 (F): N 120.080 120.080 119.477 0.603 RESID 136 (F): HA 4.263 4.263 4.122 0.141 RESID 136 (F): C 175.380 175.380 175.815 -0.435 RESID 136 (F): CA 58.860 58.860 58.919 -0.059 RESID 136 (F): CB 40.150 40.150 39.404 0.746 RESID 136 (F): H 8.680 8.680 8.167 0.513 RESID 137 (S): N 117.820 117.820 114.152 3.668 RESID 137 (S): HA 4.367 4.367 4.176 0.191 RESID 137 (S): CA 57.350 57.350 59.030 -1.680 RESID 137 (S): CB 64.220 64.220 63.247 0.973 RESID 137 (S): H 7.298 7.298 7.347 -0.049 RESID 138 (K): HA 4.178 4.178 3.775 0.403 RESID 138 (K): C 176.260 176.260 177.802 -1.542 RESID 138 (K): CA 56.740 56.740 59.698 -2.958 RESID 138 (K): CB 32.800 32.800 32.630 0.170 RESID 139 (D): N 120.500 120.500 116.152 4.348 RESID 139 (D): HA 4.525 4.525 4.472 0.053 RESID 139 (D): CA 54.640 54.640 55.940 -1.300 RESID 139 (D): CB 40.980 40.980 41.272 -0.292 RESID 139 (D): H 8.245 8.245 8.508 -0.263 RESID 140 (Q): N 120.290 120.290 116.635 3.655 RESID 140 (Q): HA 4.247 4.247 4.551 -0.304 RESID 140 (Q): CA 56.060 56.060 54.869 1.191 RESID 140 (Q): CB 29.390 29.390 32.125 -2.735 RESID 140 (Q): H 8.212 8.212 8.320 -0.108 RESID 141 (N): N 121.710 121.710 117.854 3.856 RESID 141 (N): HA 4.721 4.721 4.650 0.071 RESID 141 (N): CA 53.079 53.079 52.959 0.120 RESID 141 (N): CB 38.910 38.910 39.633 -0.723 RESID 141 (N): H 8.064 8.064 8.566 -0.502 RESID 142 (I): N 120.890 120.890 117.978 2.912 RESID 142 (I): HA 4.172 4.172 4.394 -0.222 RESID 142 (I): C 176.330 176.330 175.744 0.586 RESID 142 (I): CA 61.350 61.350 60.689 0.661 RESID 142 (I): CB 38.575 38.575 39.062 -0.487 RESID 142 (I): H 8.010 8.010 8.634 -0.624 RESID 143 (V): N 123.520 123.520 117.992 5.528 RESID 143 (V): HA 4.108 4.108 4.249 -0.141 RESID 143 (V): C 176.740 176.740 176.592 0.148 RESID 143 (V): CA 62.710 62.710 60.206 2.505 RESID 143 (V): CB 32.570 32.570 34.292 -1.722 RESID 143 (V): H 8.157 8.157 7.504 0.653 RESID 144 (G): N 112.060 112.060 109.939 2.121 RESID 144 (G): C 173.940 173.940 174.423 -0.483 RESID 144 (G): CA 45.480 45.480 47.135 -1.655 RESID 144 (G): H 8.408 8.408 8.572 -0.164 RESID 145 (N): N 118.830 118.830 119.191 -0.361 RESID 145 (N): HA 4.716 4.716 4.759 -0.043 RESID 145 (N): C 175.220 175.220 172.974 2.246 RESID 145 (N): CA 53.160 53.160 53.435 -0.275 RESID 145 (N): CB 39.000 39.000 40.772 -1.772 RESID 145 (N): H 8.305 8.305 8.022 0.283 RESID 146 (A): N 124.400 124.400 121.336 3.064 RESID 146 (A): HA 4.340 4.340 4.566 -0.226 RESID 146 (A): C 177.870 177.870 175.607 2.263 RESID 146 (A): CA 53.020 53.020 51.720 1.300 RESID 146 (A): CB 19.090 19.090 20.652 -1.562 RESID 146 (A): H 8.341 8.341 7.279 1.062 RESID 364 (A): N 124.540 124.540 126.579 -2.039 RESID 364 (A): HA 4.264 4.264 4.810 -0.546 RESID 364 (A): CA 52.655 52.655 51.861 0.794 RESID 364 (A): CB 19.130 19.130 21.494 -2.364 RESID 364 (A): H 8.267 8.267 8.574 -0.307 RESID 365 (H): HA 4.824 4.824 4.958 -0.134 RESID 365 (H): H 8.447 8.447 8.171 0.276 RESID 366 (S): N 117.450 117.450 114.508 2.942 RESID 366 (S): HA 4.460 4.460 4.534 -0.074 RESID 366 (S): CA 58.330 58.330 57.213 1.117 RESID 366 (S): CB 64.030 64.030 66.322 -2.292 RESID 366 (S): H 8.287 8.287 7.277 1.010 RESID 367 (S): N 117.450 117.450 114.910 2.540 RESID 367 (S): HA 4.460 4.460 4.716 -0.256 RESID 367 (S): CA 58.330 58.330 58.984 -0.654 RESID 367 (S): CB 64.030 64.030 63.576 0.454 RESID 367 (S): H 8.287 8.287 8.423 -0.136 RESID 372 (K): N 123.390 123.390 121.767 1.623 RESID 372 (K): HA 4.348 4.348 4.450 -0.102 RESID 372 (K): CA 56.640 56.640 56.518 0.122 RESID 372 (K): CB 33.150 33.150 32.989 0.161 RESID 372 (K): H 8.416 8.416 8.610 -0.194 RESID 373 (K): N 123.390 123.390 119.303 4.087 RESID 373 (K): HA 4.348 4.348 4.536 -0.188 RESID 373 (K): CA 56.286 56.286 55.545 0.741 RESID 373 (K): CB 33.150 33.150 35.031 -1.881 RESID 373 (K): H 8.416 8.416 7.634 0.782 N HA C CA CB H RESID 86 (E): 3.028 -0.331 -0.430 1.235 -1.081 -0.883 RESID 87 (F): 2.307 0.774 0.009 -1.791 4.841 -0.837 RESID 88 (Q): 1.524 0.210 -0.700 -1.305 1.934 1.023 RESID 89 (I): -1.422 -0.197 0.620 -0.122 -0.141 0.101 RESID 90 (N): 0.672 -0.075 0.016 0.651 0.591 0.126 RESID 91 (E): 4.472 -0.423 0.984 2.831 -1.027 0.176 RESID 92 (Q): 4.905 -0.431 -1.045 0.379 -0.899 0.004 RESID 93 (V): 5.451 0.217 0.895 -0.653 1.135 -0.057 RESID 94 (L): -2.119 0.070 0.111 0.295 1.898 -0.060 RESID 95 (A): -2.684 0.569 -0.375 -0.463 0.246 0.071 RESID 96 (S): -3.194 -0.182 -0.297 -2.271 0.347 -0.350 RESID 97 (W): -4.942 0.736 -0.290 -1.739 0.588 -0.475 RESID 98 (S): -0.106 -0.037 -1.445 -1.295 -0.476 -1.607 RESID 99 (D): 0.075 0.226 -0.422 -2.550 -1.166 0.227 RESID 100 (S): 1.267 -0.484 0.152 0.875 -2.546 -0.059 RESID 101 (R): 1.309 -0.157 -0.200 0.865 0.033 0.314 RESID 102 (F): -0.349 0.018 0.265 0.735 2.437 0.292 RESID 103 (Y): 0.022 -0.190 ----- 0.480 0.019 0.477 RESID 104 (P): ----- -0.189 -0.311 1.128 0.000 ----- RESID 105 (A): 3.128 0.937 -0.088 0.161 0.944 0.293 RESID 106 (K): -3.146 0.326 0.424 -1.168 1.530 -0.301 RESID 107 (V): -3.625 -0.150 0.264 0.139 0.257 -0.726 RESID 108 (T): 2.704 0.206 0.694 0.702 -1.550 0.786 RESID 109 (A): -0.717 -0.221 0.067 1.694 0.425 0.223 RESID 110 (V): 4.279 -0.221 1.158 1.746 -2.479 0.273 RESID 111 (N): -0.113 -0.092 ----- 1.297 -1.150 -0.697 RESID 112 (K): ----- 0.266 -1.039 -0.149 -0.392 ----- RESID 113 (D): 0.719 0.063 -0.061 -2.068 -1.104 -0.255 RESID 114 (G): 1.099 ----- 1.255 0.934 ----- -0.026 RESID 115 (T): -2.794 -0.531 1.175 0.943 0.799 -0.106 RESID 116 (Y): -2.023 0.183 1.468 -0.301 -1.655 -0.257 RESID 117 (T): 2.145 -0.238 0.482 1.655 -1.276 0.081 RESID 118 (V): 1.411 0.204 -0.630 -1.418 -0.625 0.207 RESID 119 (K): -1.309 -0.042 2.843 0.067 -0.939 0.031 RESID 120 (F): 1.647 0.518 1.208 2.009 2.337 0.559 RESID 121 (Y): -2.525 0.148 -1.630 -0.034 -0.392 0.554 RESID 122 (D): -0.374 -0.233 -0.308 -1.888 -2.788 -0.771 RESID 123 (G): 1.006 ----- -0.062 0.196 ----- 0.317 RESID 124 (V): 1.658 -0.709 0.011 2.741 -3.753 -0.857 RESID 125 (V): 3.861 0.117 1.586 0.262 -1.766 0.025 RESID 126 (Q): 1.409 -0.067 -0.188 0.103 2.137 -0.022 RESID 127 (T): 2.852 -0.049 0.515 1.479 -0.412 0.423 RESID 128 (V): 0.380 -0.073 0.742 -0.604 0.848 0.209 RESID 129 (K): 2.012 -0.600 -0.202 2.513 -0.326 0.306 RESID 130 (H): -1.155 0.103 -0.781 0.890 0.239 0.248 RESID 131 (I): -3.970 0.612 0.512 -0.014 1.289 -1.308 RESID 132 (H): 6.496 -0.032 -1.162 -0.745 -0.089 0.371 RESID 133 (V): 0.231 0.215 0.308 0.455 -1.109 0.149 RESID 134 (K): 2.647 0.073 -0.498 0.688 0.495 0.704 RESID 135 (A): 0.097 0.557 0.879 -0.296 0.405 0.389 RESID 136 (F): 0.603 0.141 -0.435 -0.059 0.746 0.513 RESID 137 (S): 3.668 0.191 ----- -1.680 0.973 -0.049 RESID 138 (K): ----- 0.403 -1.542 -2.958 0.170 ----- RESID 139 (D): 4.348 0.053 ----- -1.300 -0.292 -0.263 RESID 140 (Q): 3.655 -0.304 ----- 1.191 -2.735 -0.108 RESID 141 (N): 3.856 0.071 ----- 0.120 -0.723 -0.502 RESID 142 (I): 2.912 -0.222 0.586 0.661 -0.487 -0.624 RESID 143 (V): 5.528 -0.141 0.148 2.505 -1.722 0.653 RESID 144 (G): 2.121 ----- -0.483 -1.655 ----- -0.164 RESID 145 (N): -0.361 -0.043 2.246 -0.275 -1.772 0.283 RESID 146 (A): 3.064 -0.226 2.263 1.300 -1.562 1.062 RESID 364 (A): -2.039 -0.546 ----- 0.794 -2.364 -0.307 RESID 365 (H): ----- -0.134 ----- ----- ----- 0.276 RESID 366 (S): 2.942 -0.074 ----- 1.117 -2.292 1.010 RESID 367 (S): 2.540 -0.256 ----- -0.654 0.454 -0.136 RESID 372 (K): 1.623 -0.102 ----- 0.122 0.161 -0.194 RESID 373 (K): 4.087 -0.188 ----- 0.741 -1.881 0.782 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 63 Average Difference: -1.060 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 71 Average Difference: -0.031 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 56 Average Difference: -0.168 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 67 Average Difference: -0.123 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 64 Average Difference: 0.246 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 64 Average Difference: -0.024 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.499 -0.063 RESID 85 (S): C 173.840 173.840 173.165 0.675 RESID 85 (S): CA 58.100 58.100 57.918 0.182 RESID 85 (S): CB 64.010 64.010 64.036 -0.026 RESID 86 (E): N 122.440 122.440 121.052 1.388 RESID 86 (E): HA 4.051 4.051 4.461 -0.410 RESID 86 (E): C 175.710 175.710 175.470 0.240 RESID 86 (E): CA 57.119 57.119 55.864 1.255 RESID 86 (E): CB 30.746 30.746 30.723 0.024 RESID 86 (E): H 8.107 8.107 8.378 -0.271 RESID 87 (F): N 118.700 118.700 116.848 1.852 RESID 87 (F): HA 4.873 4.873 4.232 0.641 RESID 87 (F): C 174.600 174.600 173.994 0.606 RESID 87 (F): CA 57.125 57.125 58.312 -1.187 RESID 87 (F): CB 40.769 40.769 36.998 3.771 RESID 87 (F): H 7.598 7.598 7.412 0.186 RESID 88 (Q): N 118.630 118.630 117.156 1.474 RESID 88 (Q): HA 4.678 4.678 4.481 0.197 RESID 88 (Q): C 175.670 175.670 176.568 -0.898 RESID 88 (Q): CA 53.455 53.455 54.396 -0.941 RESID 88 (Q): CB 31.900 31.900 29.780 2.120 RESID 88 (Q): H 8.906 8.906 7.837 1.069 RESID 89 (I): N 118.880 118.880 120.544 -1.664 RESID 89 (I): HA 3.396 3.396 3.586 -0.190 RESID 89 (I): C 177.130 177.130 176.411 0.719 RESID 89 (I): CA 63.692 63.692 63.751 -0.058 RESID 89 (I): CB 37.430 37.430 37.594 -0.164 RESID 89 (I): H 8.384 8.384 8.265 0.119 RESID 90 (N): N 119.090 119.090 118.743 0.347 RESID 90 (N): HA 4.244 4.244 4.394 -0.150 RESID 90 (N): C 173.870 173.870 174.036 -0.166 RESID 90 (N): CA 55.690 55.690 54.814 0.876 RESID 90 (N): CB 37.400 37.400 37.172 0.228 RESID 90 (N): H 9.136 9.136 8.895 0.241 RESID 91 (E): N 122.200 122.200 118.094 4.106 RESID 91 (E): HA 4.204 4.204 4.691 -0.487 RESID 91 (E): C 176.040 176.040 175.403 0.637 RESID 91 (E): CA 57.700 57.700 54.677 3.023 RESID 91 (E): CB 31.380 31.380 32.052 -0.672 RESID 91 (E): H 8.157 8.157 7.850 0.307 RESID 92 (Q): N 124.360 124.360 118.587 5.773 RESID 92 (Q): HA 4.834 4.834 5.147 -0.313 RESID 92 (Q): C 174.920 174.920 176.733 -1.813 RESID 92 (Q): CA 55.726 55.726 55.551 0.175 RESID 92 (Q): CB 28.992 28.992 29.384 -0.392 RESID 92 (Q): H 8.605 8.605 8.651 -0.046 RESID 93 (V): N 118.540 118.540 114.040 4.500 RESID 93 (V): HA 4.703 4.703 4.434 0.269 RESID 93 (V): C 174.780 174.780 174.207 0.573 RESID 93 (V): CA 59.533 59.533 60.718 -1.185 RESID 93 (V): CB 35.987 35.987 35.244 0.743 RESID 93 (V): H 8.997 8.997 9.100 -0.103 RESID 94 (L): N 118.610 118.610 120.667 -2.057 RESID 94 (L): HA 5.002 5.002 5.306 -0.304 RESID 94 (L): C 175.290 175.290 175.319 -0.029 RESID 94 (L): CA 53.858 53.858 53.696 0.162 RESID 94 (L): CB 44.658 44.658 44.120 0.538 RESID 94 (L): H 8.618 8.618 8.718 -0.100 RESID 95 (A): N 122.870 122.870 126.176 -3.306 RESID 95 (A): HA 5.865 5.865 5.511 0.354 RESID 95 (A): C 176.220 176.220 176.637 -0.417 RESID 95 (A): CA 49.950 49.950 50.258 -0.307 RESID 95 (A): CB 23.140 23.140 22.794 0.346 RESID 95 (A): H 9.335 9.335 9.490 -0.155 RESID 96 (S): N 117.200 117.200 120.511 -3.311 RESID 96 (S): HA 4.520 4.520 4.541 -0.021 RESID 96 (S): C 174.250 174.250 174.035 0.215 RESID 96 (S): CA 57.245 57.245 59.441 -2.196 RESID 96 (S): CB 63.974 63.974 63.412 0.562 RESID 96 (S): H 8.513 8.513 8.806 -0.293 RESID 97 (W): N 125.340 125.340 129.455 -4.115 RESID 97 (W): HA 5.237 5.237 4.782 0.455 RESID 97 (W): C 176.630 176.630 177.383 -0.753 RESID 97 (W): CA 54.890 54.890 56.667 -1.777 RESID 97 (W): CB 31.020 31.020 30.810 0.210 RESID 97 (W): H 8.621 8.621 9.042 -0.421 RESID 98 (S): N 118.120 118.120 118.163 -0.043 RESID 98 (S): HA 3.912 3.912 3.935 -0.023 RESID 98 (S): C 173.650 173.650 175.330 -1.680 RESID 98 (S): CA 59.400 59.400 60.590 -1.190 RESID 98 (S): CB 62.330 62.330 62.827 -0.497 RESID 98 (S): H 6.530 6.530 8.353 -1.823 RESID 99 (D): N 119.980 119.980 118.394 1.586 RESID 99 (D): HA 4.440 4.440 4.208 0.232 RESID 99 (D): C 176.200 176.200 176.622 -0.422 RESID 99 (D): CA 53.420 53.420 55.938 -2.518 RESID 99 (D): CB 40.190 40.190 41.371 -1.181 RESID 99 (D): H 7.834 7.834 7.550 0.284 RESID 100 (S): N 110.670 110.670 109.201 1.469 RESID 100 (S): HA 3.923 3.923 4.425 -0.502 RESID 100 (S): C 173.090 173.090 173.611 -0.521 RESID 100 (S): CA 60.410 60.410 59.015 1.395 RESID 100 (S): CB 62.350 62.350 64.304 -1.954 RESID 100 (S): H 8.127 8.127 8.338 -0.211 RESID 101 (R): N 120.850 120.850 120.681 0.169 RESID 101 (R): HA 4.471 4.471 4.418 0.053 RESID 101 (R): C 174.190 174.190 174.725 -0.535 RESID 101 (R): CA 55.010 55.010 54.632 0.378 RESID 101 (R): CB 31.000 31.000 30.939 0.061 RESID 101 (R): H 8.097 8.097 8.013 0.084 RESID 102 (F): N 118.370 118.370 119.308 -0.938 RESID 102 (F): HA 4.833 4.833 4.618 0.215 RESID 102 (F): C 175.840 175.840 175.903 -0.063 RESID 102 (F): CA 57.740 57.740 59.385 -1.645 RESID 102 (F): CB 41.020 41.020 38.768 2.252 RESID 102 (F): H 8.400 8.400 7.900 0.500 RESID 103 (Y): N 119.450 119.450 121.635 -2.185 RESID 103 (Y): HA 5.140 5.140 5.391 -0.251 RESID 103 (Y): CA 55.710 55.710 55.555 0.155 RESID 103 (Y): CB 41.660 41.660 41.949 -0.289 RESID 103 (Y): H 9.263 9.263 8.882 0.381 RESID 104 (P): HA 5.028 5.028 5.362 -0.334 RESID 104 (P): C 175.500 175.500 175.977 -0.477 RESID 104 (P): CA 63.860 63.860 62.828 1.032 RESID 104 (P): CB 32.600 32.600 32.779 -0.179 RESID 105 (A): N 124.530 124.530 121.591 2.939 RESID 105 (A): HA 4.798 4.798 3.932 0.866 RESID 105 (A): C 174.470 174.470 174.499 -0.029 RESID 105 (A): CA 50.880 50.880 50.984 -0.104 RESID 105 (A): CB 23.400 23.400 22.262 1.138 RESID 105 (A): H 9.121 9.121 8.750 0.371 RESID 106 (K): N 117.940 117.940 120.142 -2.202 RESID 106 (K): HA 5.217 5.217 5.059 0.158 RESID 106 (K): C 176.420 176.420 176.154 0.266 RESID 106 (K): CA 54.000 54.000 54.305 -0.305 RESID 106 (K): CB 36.080 36.080 35.282 0.798 RESID 106 (K): H 8.064 8.064 8.473 -0.409 RESID 107 (V): N 123.950 123.950 127.437 -3.487 RESID 107 (V): HA 3.956 3.956 4.099 -0.143 RESID 107 (V): C 177.040 177.040 176.931 0.109 RESID 107 (V): CA 64.060 64.060 63.620 0.440 RESID 107 (V): CB 31.930 31.930 31.309 0.621 RESID 107 (V): H 8.264 8.264 9.012 -0.748 RESID 108 (T): N 121.600 121.600 117.440 4.160 RESID 108 (T): HA 4.680 4.680 4.474 0.206 RESID 108 (T): C 175.270 175.270 174.363 0.907 RESID 108 (T): CA 62.180 62.180 61.472 0.708 RESID 108 (T): CB 68.940 68.940 70.713 -1.773 RESID 108 (T): H 9.633 9.633 8.890 0.743 RESID 109 (A): N 123.390 123.390 124.121 -0.731 RESID 109 (A): HA 4.439 4.439 4.530 -0.091 RESID 109 (A): C 174.910 174.910 174.738 0.172 RESID 109 (A): CA 53.410 53.410 51.852 1.558 RESID 109 (A): CB 22.215 22.215 21.540 0.676 RESID 109 (A): H 8.058 8.058 7.689 0.369 RESID 110 (V): N 123.310 123.310 118.989 4.321 RESID 110 (V): HA 4.100 4.100 3.833 0.267 RESID 110 (V): C 175.510 175.510 174.317 1.193 RESID 110 (V): CA 62.680 62.680 61.086 1.594 RESID 110 (V): CB 32.730 32.730 34.758 -2.028 RESID 110 (V): H 8.541 8.541 8.167 0.374 RESID 111 (N): N 123.230 123.230 125.122 -1.892 RESID 111 (N): HA 4.937 4.937 4.945 -0.008 RESID 111 (N): CA 53.095 53.095 51.910 1.185 RESID 111 (N): CB 39.550 39.550 40.263 -0.713 RESID 111 (N): H 7.957 7.957 8.602 -0.645 RESID 112 (K): HA 4.184 4.184 3.962 0.222 RESID 112 (K): C 176.120 176.120 177.234 -1.114 RESID 112 (K): CA 58.310 58.310 58.185 0.125 RESID 112 (K): CB 31.910 31.910 32.306 -0.396 RESID 113 (D): N 117.410 117.410 116.595 0.815 RESID 113 (D): HA 4.532 4.532 4.451 0.081 RESID 113 (D): C 177.040 177.040 177.175 -0.135 RESID 113 (D): CA 52.887 52.887 55.089 -2.202 RESID 113 (D): CB 39.990 39.990 41.078 -1.088 RESID 113 (D): H 7.867 7.867 8.085 -0.218 RESID 114 (G): N 107.300 107.300 105.646 1.654 RESID 114 (G): C 174.640 174.640 173.558 1.082 RESID 114 (G): CA 45.790 45.790 44.859 0.931 RESID 114 (G): H 7.944 7.944 8.062 -0.118 RESID 115 (T): N 108.940 108.940 112.181 -3.241 RESID 115 (T): HA 4.824 4.824 5.400 -0.576 RESID 115 (T): C 173.650 173.650 172.135 1.515 RESID 115 (T): CA 60.640 60.640 59.788 0.852 RESID 115 (T): CB 72.740 72.740 72.297 0.443 RESID 115 (T): H 7.381 7.381 7.766 -0.385 RESID 116 (Y): N 116.170 116.170 119.006 -2.836 RESID 116 (Y): HA 5.175 5.175 4.795 0.381 RESID 116 (Y): C 175.890 175.890 173.612 2.278 RESID 116 (Y): CA 57.010 57.010 57.621 -0.611 RESID 116 (Y): CB 42.170 42.170 43.484 -1.314 RESID 116 (Y): H 9.058 9.058 9.332 -0.274 RESID 117 (T): N 120.780 120.780 120.292 0.488 RESID 117 (T): HA 5.116 5.116 5.447 -0.331 RESID 117 (T): C 173.990 173.990 173.143 0.847 RESID 117 (T): CA 63.060 63.060 60.971 2.089 RESID 117 (T): CB 69.255 69.255 71.208 -1.953 RESID 117 (T): H 9.035 9.035 8.880 0.155 RESID 118 (V): N 120.000 120.000 119.922 0.078 RESID 118 (V): HA 5.249 5.249 5.155 0.094 RESID 118 (V): C 172.390 172.390 173.089 -0.699 RESID 118 (V): CA 57.740 57.740 59.431 -1.691 RESID 118 (V): CB 34.930 34.930 35.787 -0.857 RESID 118 (V): H 9.183 9.183 9.006 0.177 RESID 119 (K): N 121.000 121.000 121.194 -0.194 RESID 119 (K): HA 5.062 5.062 5.084 -0.022 RESID 119 (K): C 178.050 178.050 175.104 2.946 RESID 119 (K): CA 54.210 54.210 54.330 -0.120 RESID 119 (K): CB 34.920 34.920 35.825 -0.905 RESID 119 (K): H 8.802 8.802 8.681 0.121 RESID 120 (F): N 127.480 127.480 125.350 2.130 RESID 120 (F): HA 4.746 4.746 4.342 0.404 RESID 120 (F): C 178.110 178.110 176.931 1.179 RESID 120 (F): CA 59.610 59.610 57.480 2.131 RESID 120 (F): CB 42.040 42.040 40.009 2.031 RESID 120 (F): H 9.634 9.634 9.117 0.517 RESID 121 (Y): N 119.600 119.600 122.359 -2.759 RESID 121 (Y): HA 4.404 4.404 4.233 0.171 RESID 121 (Y): C 174.890 174.890 176.883 -1.993 RESID 121 (Y): CA 59.912 59.912 60.819 -0.907 RESID 121 (Y): CB 37.440 37.440 38.041 -0.601 RESID 121 (Y): H 8.679 8.679 8.298 0.381 RESID 122 (D): N 117.780 117.780 117.432 0.348 RESID 122 (D): HA 4.313 4.313 4.525 -0.212 RESID 122 (D): C 176.810 176.810 177.392 -0.582 RESID 122 (D): CA 52.670 52.670 54.984 -2.314 RESID 122 (D): CB 38.710 38.710 41.239 -2.529 RESID 122 (D): H 7.128 7.128 8.006 -0.878 RESID 123 (G): N 108.200 108.200 106.359 1.841 RESID 123 (G): C 173.670 173.670 174.303 -0.633 RESID 123 (G): CA 45.250 45.250 44.749 0.501 RESID 123 (G): H 8.242 8.242 7.882 0.360 RESID 124 (V): N 121.320 121.320 121.384 -0.064 RESID 124 (V): HA 3.843 3.843 4.119 -0.276 RESID 124 (V): C 174.610 174.610 175.294 -0.684 RESID 124 (V): CA 63.970 63.970 62.953 1.017 RESID 124 (V): CB 32.240 32.240 32.660 -0.420 RESID 124 (V): H 6.877 6.877 7.754 -0.877 RESID 125 (V): N 129.030 129.030 124.240 4.790 RESID 125 (V): HA 5.269 5.269 5.081 0.188 RESID 125 (V): C 176.640 176.640 175.207 1.433 RESID 125 (V): CA 61.080 61.080 60.770 0.310 RESID 125 (V): CB 33.420 33.420 34.546 -1.126 RESID 125 (V): H 8.529 8.529 8.398 0.131 RESID 126 (Q): N 125.880 125.880 124.963 0.917 RESID 126 (Q): HA 4.837 4.837 4.897 -0.060 RESID 126 (Q): C 173.960 173.960 174.145 -0.185 RESID 126 (Q): CA 54.640 54.640 54.435 0.204 RESID 126 (Q): CB 34.680 34.680 32.333 2.347 RESID 126 (Q): H 8.989 8.989 9.058 -0.069 RESID 127 (T): N 121.970 121.970 118.521 3.449 RESID 127 (T): HA 5.347 5.347 5.505 -0.158 RESID 127 (T): C 174.500 174.500 174.198 0.302 RESID 127 (T): CA 62.730 62.730 61.332 1.398 RESID 127 (T): CB 69.540 69.540 69.920 -0.380 RESID 127 (T): H 8.912 8.912 8.493 0.419 RESID 128 (V): N 121.810 121.810 121.312 0.498 RESID 128 (V): HA 5.002 5.002 4.979 0.023 RESID 128 (V): C 174.840 174.840 174.213 0.627 RESID 128 (V): CA 59.050 59.050 59.592 -0.542 RESID 128 (V): CB 35.840 35.840 35.681 0.159 RESID 128 (V): H 9.513 9.513 9.235 0.278 RESID 129 (K): N 121.050 121.050 119.199 1.851 RESID 129 (K): HA 4.436 4.436 4.775 -0.339 RESID 129 (K): C 178.110 178.110 178.380 -0.270 RESID 129 (K): CA 57.110 57.110 55.810 1.300 RESID 129 (K): CB 34.170 34.170 33.167 1.003 RESID 129 (K): H 9.021 9.021 8.708 0.313 RESID 130 (H): N 119.600 119.600 121.320 -1.720 RESID 130 (H): HA 4.476 4.476 4.371 0.105 RESID 130 (H): C 176.820 176.820 177.463 -0.643 RESID 130 (H): CA 60.350 60.350 59.558 0.792 RESID 130 (H): CB 30.460 30.460 30.172 0.288 RESID 130 (H): H 8.679 8.679 8.650 0.029 RESID 131 (I): N 109.320 109.320 113.378 -4.058 RESID 131 (I): HA 4.260 4.260 3.672 0.588 RESID 131 (I): C 176.350 176.350 175.916 0.434 RESID 131 (I): CA 62.710 62.710 63.000 -0.290 RESID 131 (I): CB 38.060 38.060 37.065 0.996 RESID 131 (I): H 6.790 6.790 8.255 -1.465 RESID 132 (H): N 121.710 121.710 116.592 5.118 RESID 132 (H): HA 4.972 4.972 4.706 0.266 RESID 132 (H): C 172.680 172.680 174.476 -1.796 RESID 132 (H): CA 55.110 55.110 56.523 -1.413 RESID 132 (H): CB 31.830 31.830 30.778 1.052 RESID 132 (H): H 8.064 8.064 7.473 0.591 RESID 133 (V): N 118.360 118.360 116.729 1.631 RESID 133 (V): HA 5.004 5.004 4.992 0.012 RESID 133 (V): C 173.990 173.990 174.038 -0.048 RESID 133 (V): CA 61.300 61.300 60.566 0.734 RESID 133 (V): CB 34.050 34.050 34.924 -0.874 RESID 133 (V): H 7.614 7.614 7.492 0.122 RESID 134 (K): N 123.720 123.720 120.468 3.252 RESID 134 (K): HA 4.820 4.820 4.656 0.164 RESID 134 (K): C 173.820 173.820 174.294 -0.474 RESID 134 (K): CA 54.220 54.220 53.758 0.462 RESID 134 (K): CB 36.630 36.630 35.099 1.531 RESID 134 (K): H 9.207 9.207 8.690 0.517 RESID 135 (A): N 121.610 121.610 121.259 0.351 RESID 135 (A): HA 4.436 4.436 3.951 0.485 RESID 135 (A): C 177.670 177.670 177.242 0.428 RESID 135 (A): CA 52.200 52.200 52.738 -0.538 RESID 135 (A): CB 19.110 19.110 18.485 0.625 RESID 135 (A): H 8.560 8.560 8.286 0.274 RESID 136 (F): N 120.080 120.080 119.434 0.646 RESID 136 (F): HA 4.263 4.263 4.170 0.093 RESID 136 (F): C 175.380 175.380 175.298 0.082 RESID 136 (F): CA 58.860 58.860 58.496 0.364 RESID 136 (F): CB 40.150 40.150 39.308 0.842 RESID 136 (F): H 8.680 8.680 8.019 0.661 RESID 137 (S): N 117.820 117.820 114.304 3.516 RESID 137 (S): HA 4.367 4.367 4.309 0.058 RESID 137 (S): CA 57.350 57.350 59.644 -2.294 RESID 137 (S): CB 64.220 64.220 63.538 0.681 RESID 137 (S): H 7.298 7.298 7.009 0.289 RESID 138 (K): HA 4.178 4.178 3.512 0.666 RESID 138 (K): C 176.260 176.260 177.848 -1.588 RESID 138 (K): CA 56.740 56.740 59.655 -2.915 RESID 138 (K): CB 32.800 32.800 32.687 0.113 RESID 139 (D): N 120.500 120.500 117.370 3.130 RESID 139 (D): HA 4.525 4.525 4.321 0.204 RESID 139 (D): CA 54.640 54.640 56.038 -1.398 RESID 139 (D): CB 40.980 40.980 41.516 -0.536 RESID 139 (D): H 8.245 8.245 8.398 -0.153 RESID 140 (Q): N 120.290 120.290 114.727 5.563 RESID 140 (Q): HA 4.247 4.247 4.360 -0.113 RESID 140 (Q): CA 56.060 56.060 54.778 1.282 RESID 140 (Q): CB 29.390 29.390 32.281 -2.891 RESID 140 (Q): H 8.212 8.212 7.729 0.483 RESID 141 (N): N 121.710 121.710 117.407 4.303 RESID 141 (N): HA 4.721 4.721 4.646 0.075 RESID 141 (N): CA 53.079 53.079 53.691 -0.612 RESID 141 (N): CB 38.910 38.910 39.509 -0.599 RESID 141 (N): H 8.064 8.064 8.665 -0.601 RESID 142 (I): N 120.890 120.890 118.850 2.040 RESID 142 (I): HA 4.172 4.172 4.345 -0.173 RESID 142 (I): C 176.330 176.330 175.944 0.386 RESID 142 (I): CA 61.350 61.350 61.504 -0.154 RESID 142 (I): CB 38.575 38.575 38.846 -0.272 RESID 142 (I): H 8.010 8.010 8.678 -0.668 RESID 143 (V): N 123.520 123.520 119.330 4.190 RESID 143 (V): HA 4.108 4.108 4.263 -0.155 RESID 143 (V): C 176.740 176.740 177.352 -0.612 RESID 143 (V): CA 62.710 62.710 62.957 -0.247 RESID 143 (V): CB 32.570 32.570 33.616 -1.046 RESID 143 (V): H 8.157 8.157 8.719 -0.562 RESID 144 (G): N 112.060 112.060 110.176 1.884 RESID 144 (G): C 173.940 173.940 174.267 -0.327 RESID 144 (G): CA 45.480 45.480 46.050 -0.570 RESID 144 (G): H 8.408 8.408 8.468 -0.060 RESID 145 (N): N 118.830 118.830 117.997 0.833 RESID 145 (N): HA 4.716 4.716 4.686 0.030 RESID 145 (N): C 175.220 175.220 173.397 1.823 RESID 145 (N): CA 53.160 53.160 53.062 0.098 RESID 145 (N): CB 39.000 39.000 40.381 -1.381 RESID 145 (N): H 8.305 8.305 8.097 0.208 RESID 146 (A): N 124.400 124.400 125.964 -1.564 RESID 146 (A): HA 4.340 4.340 4.439 -0.099 RESID 146 (A): C 177.870 177.870 177.045 0.825 RESID 146 (A): CA 53.020 53.020 52.546 0.474 RESID 146 (A): CB 19.090 19.090 19.584 -0.494 RESID 146 (A): H 8.341 8.341 8.512 -0.171 RESID 364 (A): N 124.540 124.540 125.882 -1.342 RESID 364 (A): HA 4.264 4.264 4.354 -0.090 RESID 364 (A): CA 52.655 52.655 52.700 -0.045 RESID 364 (A): CB 19.130 19.130 19.609 -0.479 RESID 364 (A): H 8.267 8.267 8.500 -0.233 RESID 365 (H): HA 4.824 4.824 4.293 0.531 RESID 365 (H): H 8.447 8.447 7.775 0.672 RESID 366 (S): N 117.450 117.450 113.252 4.198 RESID 366 (S): HA 4.460 4.460 4.563 -0.103 RESID 366 (S): CA 58.330 58.330 57.764 0.566 RESID 366 (S): CB 64.030 64.030 65.147 -1.117 RESID 366 (S): H 8.287 8.287 7.917 0.370 RESID 367 (S): N 117.450 117.450 116.404 1.046 RESID 367 (S): HA 4.460 4.460 4.421 0.039 RESID 367 (S): CA 58.330 58.330 57.226 1.104 RESID 367 (S): CB 64.030 64.030 64.361 -0.331 RESID 367 (S): H 8.287 8.287 6.357 1.930 RESID 372 (K): N 123.390 123.390 123.521 -0.131 RESID 372 (K): HA 4.348 4.348 4.145 0.203 RESID 372 (K): CA 56.640 56.640 57.803 -1.163 RESID 372 (K): CB 33.150 33.150 32.574 0.576 RESID 372 (K): H 8.416 8.416 8.263 0.153 RESID 373 (K): N 123.390 123.390 118.454 4.936 RESID 373 (K): HA 4.348 4.348 4.105 0.243 RESID 373 (K): CA 56.286 56.286 56.157 0.129 RESID 373 (K): CB 33.150 33.150 32.142 1.008 RESID 373 (K): H 8.416 8.416 8.138 0.278 N HA C CA CB H RESID 86 (E): 1.388 -0.410 0.240 1.255 0.024 -0.271 RESID 87 (F): 1.852 0.641 0.606 -1.187 3.771 0.186 RESID 88 (Q): 1.474 0.197 -0.898 -0.941 2.120 1.069 RESID 89 (I): -1.664 -0.190 0.719 -0.058 -0.164 0.119 RESID 90 (N): 0.347 -0.150 -0.166 0.876 0.228 0.241 RESID 91 (E): 4.106 -0.487 0.637 3.023 -0.672 0.307 RESID 92 (Q): 5.773 -0.313 -1.813 0.175 -0.392 -0.046 RESID 93 (V): 4.500 0.269 0.573 -1.185 0.743 -0.103 RESID 94 (L): -2.057 -0.304 -0.029 0.162 0.538 -0.100 RESID 95 (A): -3.306 0.354 -0.417 -0.307 0.346 -0.155 RESID 96 (S): -3.311 -0.021 0.215 -2.196 0.562 -0.293 RESID 97 (W): -4.115 0.455 -0.753 -1.777 0.210 -0.421 RESID 98 (S): -0.043 -0.023 -1.680 -1.190 -0.497 -1.823 RESID 99 (D): 1.586 0.232 -0.422 -2.518 -1.181 0.284 RESID 100 (S): 1.469 -0.502 -0.521 1.395 -1.954 -0.211 RESID 101 (R): 0.169 0.053 -0.535 0.378 0.061 0.084 RESID 102 (F): -0.938 0.215 -0.063 -1.645 2.252 0.500 RESID 103 (Y): -2.185 -0.251 ----- 0.155 -0.289 0.381 RESID 104 (P): ----- -0.334 -0.477 1.032 -0.179 ----- RESID 105 (A): 2.939 0.866 -0.029 -0.104 1.138 0.371 RESID 106 (K): -2.202 0.158 0.266 -0.305 0.798 -0.409 RESID 107 (V): -3.487 -0.143 0.109 0.440 0.621 -0.748 RESID 108 (T): 4.160 0.206 0.907 0.708 -1.773 0.743 RESID 109 (A): -0.731 -0.091 0.172 1.558 0.676 0.369 RESID 110 (V): 4.321 0.267 1.193 1.594 -2.028 0.374 RESID 111 (N): -1.892 -0.008 ----- 1.185 -0.713 -0.645 RESID 112 (K): ----- 0.222 -1.114 0.125 -0.396 ----- RESID 113 (D): 0.815 0.081 -0.135 -2.202 -1.088 -0.218 RESID 114 (G): 1.654 ----- 1.082 0.931 ----- -0.118 RESID 115 (T): -3.241 -0.576 1.515 0.852 0.443 -0.385 RESID 116 (Y): -2.836 0.381 2.278 -0.611 -1.314 -0.274 RESID 117 (T): 0.488 -0.331 0.847 2.089 -1.953 0.155 RESID 118 (V): 0.078 0.094 -0.699 -1.691 -0.857 0.177 RESID 119 (K): -0.194 -0.022 2.946 -0.120 -0.905 0.121 RESID 120 (F): 2.130 0.404 1.179 2.131 2.031 0.517 RESID 121 (Y): -2.759 0.171 -1.993 -0.907 -0.601 0.381 RESID 122 (D): 0.348 -0.212 -0.582 -2.314 -2.529 -0.878 RESID 123 (G): 1.841 ----- -0.633 0.501 ----- 0.360 RESID 124 (V): -0.064 -0.276 -0.684 1.017 -0.420 -0.877 RESID 125 (V): 4.790 0.188 1.433 0.310 -1.126 0.131 RESID 126 (Q): 0.917 -0.060 -0.185 0.204 2.347 -0.069 RESID 127 (T): 3.449 -0.158 0.302 1.398 -0.380 0.419 RESID 128 (V): 0.498 0.023 0.627 -0.542 0.159 0.278 RESID 129 (K): 1.851 -0.339 -0.270 1.300 1.003 0.313 RESID 130 (H): -1.720 0.105 -0.643 0.792 0.288 0.029 RESID 131 (I): -4.058 0.588 0.434 -0.290 0.996 -1.465 RESID 132 (H): 5.118 0.266 -1.796 -1.413 1.052 0.591 RESID 133 (V): 1.631 0.012 -0.048 0.734 -0.874 0.122 RESID 134 (K): 3.252 0.164 -0.474 0.462 1.531 0.517 RESID 135 (A): 0.351 0.485 0.428 -0.538 0.625 0.274 RESID 136 (F): 0.646 0.093 0.082 0.364 0.842 0.661 RESID 137 (S): 3.516 0.058 ----- -2.294 0.681 0.289 RESID 138 (K): ----- 0.666 -1.588 -2.915 0.113 ----- RESID 139 (D): 3.130 0.204 ----- -1.398 -0.536 -0.153 RESID 140 (Q): 5.563 -0.113 ----- 1.282 -2.891 0.483 RESID 141 (N): 4.303 0.075 ----- -0.612 -0.599 -0.601 RESID 142 (I): 2.040 -0.173 0.386 -0.154 -0.272 -0.668 RESID 143 (V): 4.190 -0.155 -0.612 -0.247 -1.046 -0.562 RESID 144 (G): 1.884 ----- -0.327 -0.570 ----- -0.060 RESID 145 (N): 0.833 0.030 1.823 0.098 -1.381 0.208 RESID 146 (A): -1.564 -0.099 0.825 0.474 -0.494 -0.171 RESID 364 (A): -1.342 -0.090 ----- -0.045 -0.479 -0.233 RESID 365 (H): ----- 0.531 ----- ----- ----- 0.672 RESID 366 (S): 4.198 -0.103 ----- 0.566 -1.117 0.370 RESID 367 (S): 1.046 0.039 ----- 1.104 -0.331 1.930 RESID 372 (K): -0.131 0.203 ----- -1.163 0.576 0.153 RESID 373 (K): 4.936 0.243 ----- 0.129 1.008 0.278 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 63 Average Difference: -0.885 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 71 Average Difference: -0.064 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 56 Average Difference: -0.052 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 67 Average Difference: 0.037 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 64 Average Difference: 0.057 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 64 Average Difference: -0.039 +/- 0.559 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.465 -0.029 RESID 85 (S): C 173.840 173.840 173.948 -0.108 RESID 85 (S): CA 58.100 58.100 57.667 0.433 RESID 85 (S): CB 64.010 64.010 63.530 0.480 RESID 86 (E): N 122.440 122.440 118.990 3.450 RESID 86 (E): HA 4.051 4.051 3.710 0.341 RESID 86 (E): C 175.710 175.710 175.928 -0.218 RESID 86 (E): CA 57.119 57.119 58.708 -1.589 RESID 86 (E): CB 30.746 30.746 28.548 2.198 RESID 86 (E): H 8.107 8.107 8.360 -0.253 RESID 87 (F): N 118.700 118.700 113.396 5.304 RESID 87 (F): HA 4.873 4.873 4.231 0.642 RESID 87 (F): C 174.600 174.600 175.101 -0.501 RESID 87 (F): CA 57.125 57.125 58.601 -1.476 RESID 87 (F): CB 40.769 40.769 35.745 5.024 RESID 87 (F): H 7.598 7.598 7.867 -0.269 RESID 88 (Q): N 118.630 118.630 117.177 1.453 RESID 88 (Q): HA 4.678 4.678 4.490 0.188 RESID 88 (Q): C 175.670 175.670 176.067 -0.397 RESID 88 (Q): CA 53.455 53.455 54.617 -1.162 RESID 88 (Q): CB 31.900 31.900 30.674 1.226 RESID 88 (Q): H 8.906 8.906 7.791 1.115 RESID 89 (I): N 118.880 118.880 120.270 -1.390 RESID 89 (I): HA 3.396 3.396 3.586 -0.190 RESID 89 (I): C 177.130 177.130 176.238 0.892 RESID 89 (I): CA 63.692 63.692 63.814 -0.122 RESID 89 (I): CB 37.430 37.430 37.249 0.181 RESID 89 (I): H 8.384 8.384 8.303 0.081 RESID 90 (N): N 119.090 119.090 119.261 -0.171 RESID 90 (N): HA 4.244 4.244 4.381 -0.137 RESID 90 (N): C 173.870 173.870 173.924 -0.054 RESID 90 (N): CA 55.690 55.690 54.688 1.002 RESID 90 (N): CB 37.400 37.400 37.094 0.306 RESID 90 (N): H 9.136 9.136 8.962 0.174 RESID 91 (E): N 122.200 122.200 117.822 4.378 RESID 91 (E): HA 4.204 4.204 4.679 -0.475 RESID 91 (E): C 176.040 176.040 174.850 1.190 RESID 91 (E): CA 57.700 57.700 54.020 3.680 RESID 91 (E): CB 31.380 31.380 33.040 -1.660 RESID 91 (E): H 8.157 8.157 7.760 0.397 RESID 92 (Q): N 124.360 124.360 120.801 3.559 RESID 92 (Q): HA 4.834 4.834 5.038 -0.204 RESID 92 (Q): C 174.920 174.920 176.040 -1.120 RESID 92 (Q): CA 55.726 55.726 57.635 -1.909 RESID 92 (Q): CB 28.992 28.992 29.593 -0.601 RESID 92 (Q): H 8.605 8.605 8.813 -0.208 RESID 93 (V): N 118.540 118.540 113.709 4.831 RESID 93 (V): HA 4.703 4.703 4.560 0.143 RESID 93 (V): C 174.780 174.780 173.762 1.018 RESID 93 (V): CA 59.533 59.533 59.821 -0.288 RESID 93 (V): CB 35.987 35.987 35.514 0.473 RESID 93 (V): H 8.997 8.997 9.014 -0.017 RESID 94 (L): N 118.610 118.610 121.730 -3.120 RESID 94 (L): HA 5.002 5.002 5.149 -0.147 RESID 94 (L): C 175.290 175.290 175.308 -0.018 RESID 94 (L): CA 53.858 53.858 53.607 0.251 RESID 94 (L): CB 44.658 44.658 42.796 1.862 RESID 94 (L): H 8.618 8.618 8.614 0.004 RESID 95 (A): N 122.870 122.870 126.343 -3.473 RESID 95 (A): HA 5.865 5.865 5.306 0.559 RESID 95 (A): C 176.220 176.220 176.664 -0.444 RESID 95 (A): CA 49.950 49.950 50.239 -0.289 RESID 95 (A): CB 23.140 23.140 22.903 0.237 RESID 95 (A): H 9.335 9.335 9.267 0.068 RESID 96 (S): N 117.200 117.200 120.341 -3.141 RESID 96 (S): HA 4.520 4.520 4.802 -0.282 RESID 96 (S): C 174.250 174.250 174.573 -0.323 RESID 96 (S): CA 57.245 57.245 59.371 -2.126 RESID 96 (S): CB 63.974 63.974 63.553 0.421 RESID 96 (S): H 8.513 8.513 8.912 -0.399 RESID 97 (W): N 125.340 125.340 130.240 -4.900 RESID 97 (W): HA 5.237 5.237 4.024 1.213 RESID 97 (W): C 176.630 176.630 176.902 -0.272 RESID 97 (W): CA 54.890 54.890 56.889 -1.999 RESID 97 (W): CB 31.020 31.020 30.136 0.884 RESID 97 (W): H 8.621 8.621 9.040 -0.419 RESID 98 (S): N 118.120 118.120 117.843 0.277 RESID 98 (S): HA 3.912 3.912 3.939 -0.027 RESID 98 (S): C 173.650 173.650 175.035 -1.385 RESID 98 (S): CA 59.400 59.400 60.492 -1.092 RESID 98 (S): CB 62.330 62.330 62.783 -0.453 RESID 98 (S): H 6.530 6.530 7.945 -1.415 RESID 99 (D): N 119.980 119.980 119.378 0.602 RESID 99 (D): HA 4.440 4.440 4.243 0.197 RESID 99 (D): C 176.200 176.200 176.818 -0.618 RESID 99 (D): CA 53.420 53.420 56.068 -2.648 RESID 99 (D): CB 40.190 40.190 41.543 -1.353 RESID 99 (D): H 7.834 7.834 7.649 0.185 RESID 100 (S): N 110.670 110.670 108.605 2.065 RESID 100 (S): HA 3.923 3.923 4.390 -0.467 RESID 100 (S): C 173.090 173.090 173.660 -0.570 RESID 100 (S): CA 60.410 60.410 59.233 1.177 RESID 100 (S): CB 62.350 62.350 64.743 -2.393 RESID 100 (S): H 8.127 8.127 8.295 -0.168 RESID 101 (R): N 120.850 120.850 120.871 -0.021 RESID 101 (R): HA 4.471 4.471 4.611 -0.140 RESID 101 (R): C 174.190 174.190 174.511 -0.321 RESID 101 (R): CA 55.010 55.010 54.516 0.494 RESID 101 (R): CB 31.000 31.000 31.431 -0.431 RESID 101 (R): H 8.097 8.097 7.693 0.404 RESID 102 (F): N 118.370 118.370 118.124 0.246 RESID 102 (F): HA 4.833 4.833 4.954 -0.121 RESID 102 (F): C 175.840 175.840 175.957 -0.117 RESID 102 (F): CA 57.740 57.740 56.927 0.813 RESID 102 (F): CB 41.020 41.020 38.767 2.253 RESID 102 (F): H 8.400 8.400 8.163 0.237 RESID 103 (Y): N 119.450 119.450 121.593 -2.143 RESID 103 (Y): HA 5.140 5.140 5.158 -0.018 RESID 103 (Y): CA 55.710 55.710 55.967 -0.257 RESID 103 (Y): CB 41.660 41.660 41.759 -0.099 RESID 103 (Y): H 9.263 9.263 9.023 0.240 RESID 104 (P): HA 5.028 5.028 5.297 -0.269 RESID 104 (P): C 175.500 175.500 175.864 -0.364 RESID 104 (P): CA 63.860 63.860 62.814 1.046 RESID 104 (P): CB 32.600 32.600 32.636 -0.036 RESID 105 (A): N 124.530 124.530 121.894 2.636 RESID 105 (A): HA 4.798 4.798 3.854 0.944 RESID 105 (A): C 174.470 174.470 174.424 0.046 RESID 105 (A): CA 50.880 50.880 50.757 0.123 RESID 105 (A): CB 23.400 23.400 22.367 1.033 RESID 105 (A): H 9.121 9.121 8.833 0.288 RESID 106 (K): N 117.940 117.940 120.249 -2.309 RESID 106 (K): HA 5.217 5.217 4.991 0.226 RESID 106 (K): C 176.420 176.420 175.917 0.503 RESID 106 (K): CA 54.000 54.000 54.376 -0.376 RESID 106 (K): CB 36.080 36.080 35.141 0.939 RESID 106 (K): H 8.064 8.064 8.247 -0.183 RESID 107 (V): N 123.950 123.950 126.994 -3.044 RESID 107 (V): HA 3.956 3.956 4.048 -0.092 RESID 107 (V): C 177.040 177.040 176.745 0.295 RESID 107 (V): CA 64.060 64.060 64.162 -0.103 RESID 107 (V): CB 31.930 31.930 31.737 0.193 RESID 107 (V): H 8.264 8.264 8.856 -0.592 RESID 108 (T): N 121.600 121.600 118.024 3.576 RESID 108 (T): HA 4.680 4.680 4.535 0.145 RESID 108 (T): C 175.270 175.270 174.597 0.673 RESID 108 (T): CA 62.180 62.180 61.383 0.797 RESID 108 (T): CB 68.940 68.940 70.402 -1.462 RESID 108 (T): H 9.633 9.633 8.885 0.748 RESID 109 (A): N 123.390 123.390 123.906 -0.516 RESID 109 (A): HA 4.439 4.439 4.611 -0.172 RESID 109 (A): C 174.910 174.910 174.720 0.190 RESID 109 (A): CA 53.410 53.410 51.849 1.561 RESID 109 (A): CB 22.215 22.215 21.550 0.665 RESID 109 (A): H 8.058 8.058 7.751 0.307 RESID 110 (V): N 123.310 123.310 118.595 4.715 RESID 110 (V): HA 4.100 4.100 4.138 -0.038 RESID 110 (V): C 175.510 175.510 174.666 0.844 RESID 110 (V): CA 62.680 62.680 61.010 1.670 RESID 110 (V): CB 32.730 32.730 35.186 -2.456 RESID 110 (V): H 8.541 8.541 8.237 0.304 RESID 111 (N): N 123.230 123.230 123.815 -0.585 RESID 111 (N): HA 4.937 4.937 4.970 -0.033 RESID 111 (N): CA 53.095 53.095 51.973 1.122 RESID 111 (N): CB 39.550 39.550 40.580 -1.030 RESID 111 (N): H 7.957 7.957 8.621 -0.664 RESID 112 (K): HA 4.184 4.184 3.935 0.249 RESID 112 (K): C 176.120 176.120 177.166 -1.046 RESID 112 (K): CA 58.310 58.310 58.375 -0.065 RESID 112 (K): CB 31.910 31.910 32.288 -0.378 RESID 113 (D): N 117.410 117.410 116.568 0.842 RESID 113 (D): HA 4.532 4.532 4.457 0.075 RESID 113 (D): C 177.040 177.040 177.129 -0.089 RESID 113 (D): CA 52.887 52.887 55.000 -2.113 RESID 113 (D): CB 39.990 39.990 41.127 -1.137 RESID 113 (D): H 7.867 7.867 8.094 -0.227 RESID 114 (G): N 107.300 107.300 106.016 1.284 RESID 114 (G): C 174.640 174.640 173.350 1.290 RESID 114 (G): CA 45.790 45.790 44.862 0.928 RESID 114 (G): H 7.944 7.944 8.008 -0.064 RESID 115 (T): N 108.940 108.940 111.782 -2.842 RESID 115 (T): HA 4.824 4.824 5.308 -0.484 RESID 115 (T): C 173.650 173.650 172.264 1.386 RESID 115 (T): CA 60.640 60.640 59.891 0.750 RESID 115 (T): CB 72.740 72.740 72.174 0.566 RESID 115 (T): H 7.381 7.381 7.793 -0.412 RESID 116 (Y): N 116.170 116.170 117.741 -1.571 RESID 116 (Y): HA 5.175 5.175 5.035 0.140 RESID 116 (Y): C 175.890 175.890 174.385 1.505 RESID 116 (Y): CA 57.010 57.010 57.334 -0.324 RESID 116 (Y): CB 42.170 42.170 43.873 -1.703 RESID 116 (Y): H 9.058 9.058 9.297 -0.239 RESID 117 (T): N 120.780 120.780 118.483 2.297 RESID 117 (T): HA 5.116 5.116 5.337 -0.221 RESID 117 (T): C 173.990 173.990 173.400 0.590 RESID 117 (T): CA 63.060 63.060 61.319 1.741 RESID 117 (T): CB 69.255 69.255 71.008 -1.753 RESID 117 (T): H 9.035 9.035 9.078 -0.043 RESID 118 (V): N 120.000 120.000 119.828 0.172 RESID 118 (V): HA 5.249 5.249 5.046 0.203 RESID 118 (V): C 172.390 172.390 173.114 -0.724 RESID 118 (V): CA 57.740 57.740 59.307 -1.567 RESID 118 (V): CB 34.930 34.930 35.339 -0.409 RESID 118 (V): H 9.183 9.183 9.043 0.140 RESID 119 (K): N 121.000 121.000 122.109 -1.109 RESID 119 (K): HA 5.062 5.062 5.091 -0.029 RESID 119 (K): C 178.050 178.050 175.236 2.814 RESID 119 (K): CA 54.210 54.210 54.182 0.028 RESID 119 (K): CB 34.920 34.920 35.550 -0.630 RESID 119 (K): H 8.802 8.802 8.690 0.112 RESID 120 (F): N 127.480 127.480 125.882 1.598 RESID 120 (F): HA 4.746 4.746 4.339 0.407 RESID 120 (F): C 178.110 178.110 176.836 1.274 RESID 120 (F): CA 59.610 59.610 57.670 1.940 RESID 120 (F): CB 42.040 42.040 39.975 2.065 RESID 120 (F): H 9.634 9.634 9.212 0.422 RESID 121 (Y): N 119.600 119.600 123.025 -3.425 RESID 121 (Y): HA 4.404 4.404 4.185 0.219 RESID 121 (Y): C 174.890 174.890 176.962 -2.072 RESID 121 (Y): CA 59.912 59.912 60.834 -0.922 RESID 121 (Y): CB 37.440 37.440 37.941 -0.502 RESID 121 (Y): H 8.679 8.679 8.296 0.383 RESID 122 (D): N 117.780 117.780 117.524 0.256 RESID 122 (D): HA 4.313 4.313 4.511 -0.198 RESID 122 (D): C 176.810 176.810 177.473 -0.663 RESID 122 (D): CA 52.670 52.670 55.052 -2.382 RESID 122 (D): CB 38.710 38.710 41.275 -2.565 RESID 122 (D): H 7.128 7.128 8.031 -0.903 RESID 123 (G): N 108.200 108.200 106.127 2.073 RESID 123 (G): C 173.670 173.670 174.205 -0.535 RESID 123 (G): CA 45.250 45.250 44.685 0.564 RESID 123 (G): H 8.242 8.242 8.185 0.057 RESID 124 (V): N 121.320 121.320 121.195 0.125 RESID 124 (V): HA 3.843 3.843 4.082 -0.239 RESID 124 (V): C 174.610 174.610 175.073 -0.463 RESID 124 (V): CA 63.970 63.970 63.256 0.714 RESID 124 (V): CB 32.240 32.240 32.801 -0.561 RESID 124 (V): H 6.877 6.877 7.907 -1.030 RESID 125 (V): N 129.030 129.030 123.303 5.727 RESID 125 (V): HA 5.269 5.269 5.141 0.128 RESID 125 (V): C 176.640 176.640 175.418 1.222 RESID 125 (V): CA 61.080 61.080 60.888 0.192 RESID 125 (V): CB 33.420 33.420 34.370 -0.950 RESID 125 (V): H 8.529 8.529 8.320 0.209 RESID 126 (Q): N 125.880 125.880 124.591 1.289 RESID 126 (Q): HA 4.837 4.837 4.782 0.055 RESID 126 (Q): C 173.960 173.960 174.239 -0.279 RESID 126 (Q): CA 54.640 54.640 54.519 0.121 RESID 126 (Q): CB 34.680 34.680 31.989 2.691 RESID 126 (Q): H 8.989 8.989 9.025 -0.036 RESID 127 (T): N 121.970 121.970 118.502 3.468 RESID 127 (T): HA 5.347 5.347 5.378 -0.031 RESID 127 (T): C 174.500 174.500 174.417 0.083 RESID 127 (T): CA 62.730 62.730 61.804 0.926 RESID 127 (T): CB 69.540 69.540 69.620 -0.080 RESID 127 (T): H 8.912 8.912 8.521 0.391 RESID 128 (V): N 121.810 121.810 120.897 0.913 RESID 128 (V): HA 5.002 5.002 4.819 0.183 RESID 128 (V): C 174.840 174.840 174.051 0.789 RESID 128 (V): CA 59.050 59.050 60.480 -1.430 RESID 128 (V): CB 35.840 35.840 35.297 0.543 RESID 128 (V): H 9.513 9.513 9.140 0.373 RESID 129 (K): N 121.050 121.050 119.427 1.623 RESID 129 (K): HA 4.436 4.436 4.827 -0.391 RESID 129 (K): C 178.110 178.110 178.188 -0.078 RESID 129 (K): CA 57.110 57.110 55.203 1.907 RESID 129 (K): CB 34.170 34.170 33.853 0.317 RESID 129 (K): H 9.021 9.021 8.757 0.264 RESID 130 (H): N 119.600 119.600 120.753 -1.153 RESID 130 (H): HA 4.476 4.476 4.386 0.090 RESID 130 (H): C 176.820 176.820 177.591 -0.771 RESID 130 (H): CA 60.350 60.350 59.403 0.947 RESID 130 (H): CB 30.460 30.460 30.211 0.249 RESID 130 (H): H 8.679 8.679 8.725 -0.046 RESID 131 (I): N 109.320 109.320 112.956 -3.636 RESID 131 (I): HA 4.260 4.260 3.681 0.579 RESID 131 (I): C 176.350 176.350 175.517 0.833 RESID 131 (I): CA 62.710 62.710 62.519 0.191 RESID 131 (I): CB 38.060 38.060 36.795 1.265 RESID 131 (I): H 6.790 6.790 8.222 -1.432 RESID 132 (H): N 121.710 121.710 115.704 6.006 RESID 132 (H): HA 4.972 4.972 5.003 -0.031 RESID 132 (H): C 172.680 172.680 174.153 -1.473 RESID 132 (H): CA 55.110 55.110 55.909 -0.799 RESID 132 (H): CB 31.830 31.830 31.689 0.141 RESID 132 (H): H 8.064 8.064 7.621 0.443 RESID 133 (V): N 118.360 118.360 117.309 1.051 RESID 133 (V): HA 5.004 5.004 4.813 0.191 RESID 133 (V): C 173.990 173.990 173.617 0.373 RESID 133 (V): CA 61.300 61.300 60.453 0.847 RESID 133 (V): CB 34.050 34.050 35.003 -0.953 RESID 133 (V): H 7.614 7.614 7.419 0.195 RESID 134 (K): N 123.720 123.720 120.771 2.949 RESID 134 (K): HA 4.820 4.820 4.791 0.029 RESID 134 (K): C 173.820 173.820 174.626 -0.806 RESID 134 (K): CA 54.220 54.220 53.533 0.687 RESID 134 (K): CB 36.630 36.630 35.876 0.754 RESID 134 (K): H 9.207 9.207 8.563 0.644 RESID 135 (A): N 121.610 121.610 121.547 0.063 RESID 135 (A): HA 4.436 4.436 3.948 0.488 RESID 135 (A): C 177.670 177.670 176.744 0.926 RESID 135 (A): CA 52.200 52.200 52.606 -0.406 RESID 135 (A): CB 19.110 19.110 18.720 0.390 RESID 135 (A): H 8.560 8.560 8.279 0.281 RESID 136 (F): N 120.080 120.080 119.101 0.979 RESID 136 (F): HA 4.263 4.263 4.141 0.122 RESID 136 (F): C 175.380 175.380 175.443 -0.063 RESID 136 (F): CA 58.860 58.860 58.396 0.464 RESID 136 (F): CB 40.150 40.150 39.308 0.842 RESID 136 (F): H 8.680 8.680 7.958 0.722 RESID 137 (S): N 117.820 117.820 113.593 4.227 RESID 137 (S): HA 4.367 4.367 4.363 0.004 RESID 137 (S): CA 57.350 57.350 59.616 -2.266 RESID 137 (S): CB 64.220 64.220 63.236 0.984 RESID 137 (S): H 7.298 7.298 7.092 0.206 RESID 138 (K): HA 4.178 4.178 3.706 0.472 RESID 138 (K): C 176.260 176.260 177.790 -1.530 RESID 138 (K): CA 56.740 56.740 58.909 -2.169 RESID 138 (K): CB 32.800 32.800 32.408 0.392 RESID 139 (D): N 120.500 120.500 119.620 0.880 RESID 139 (D): HA 4.525 4.525 4.342 0.183 RESID 139 (D): CA 54.640 54.640 56.004 -1.364 RESID 139 (D): CB 40.980 40.980 41.502 -0.522 RESID 139 (D): H 8.245 8.245 8.186 0.059 RESID 140 (Q): N 120.290 120.290 114.142 6.148 RESID 140 (Q): HA 4.247 4.247 4.437 -0.190 RESID 140 (Q): CA 56.060 56.060 54.792 1.268 RESID 140 (Q): CB 29.390 29.390 32.417 -3.027 RESID 140 (Q): H 8.212 8.212 7.816 0.397 RESID 141 (N): N 121.710 121.710 116.989 4.721 RESID 141 (N): HA 4.721 4.721 4.646 0.075 RESID 141 (N): CA 53.079 53.079 53.161 -0.082 RESID 141 (N): CB 38.910 38.910 39.313 -0.403 RESID 141 (N): H 8.064 8.064 8.656 -0.592 RESID 142 (I): N 120.890 120.890 119.023 1.867 RESID 142 (I): HA 4.172 4.172 4.311 -0.139 RESID 142 (I): C 176.330 176.330 176.514 -0.184 RESID 142 (I): CA 61.350 61.350 62.365 -1.015 RESID 142 (I): CB 38.575 38.575 39.301 -0.726 RESID 142 (I): H 8.010 8.010 8.814 -0.804 RESID 143 (V): N 123.520 123.520 116.860 6.660 RESID 143 (V): HA 4.108 4.108 4.132 -0.024 RESID 143 (V): C 176.740 176.740 178.030 -1.290 RESID 143 (V): CA 62.710 62.710 64.732 -2.022 RESID 143 (V): CB 32.570 32.570 31.512 1.058 RESID 143 (V): H 8.157 8.157 7.926 0.231 RESID 144 (G): N 112.060 112.060 109.261 2.799 RESID 144 (G): C 173.940 173.940 173.806 0.134 RESID 144 (G): CA 45.480 45.480 46.202 -0.722 RESID 144 (G): H 8.408 8.408 8.232 0.176 RESID 145 (N): N 118.830 118.830 117.092 1.738 RESID 145 (N): HA 4.716 4.716 4.668 0.048 RESID 145 (N): C 175.220 175.220 173.090 2.130 RESID 145 (N): CA 53.160 53.160 52.427 0.733 RESID 145 (N): CB 39.000 39.000 41.242 -2.242 RESID 145 (N): H 8.305 8.305 7.836 0.469 RESID 146 (A): N 124.400 124.400 126.276 -1.876 RESID 146 (A): HA 4.340 4.340 4.748 -0.408 RESID 146 (A): C 177.870 177.870 176.796 1.074 RESID 146 (A): CA 53.020 53.020 51.841 1.179 RESID 146 (A): CB 19.090 19.090 19.730 -0.640 RESID 146 (A): H 8.341 8.341 8.716 -0.375 RESID 364 (A): N 124.540 124.540 125.485 -0.945 RESID 364 (A): HA 4.264 4.264 4.477 -0.213 RESID 364 (A): CA 52.655 52.655 52.085 0.570 RESID 364 (A): CB 19.130 19.130 19.994 -0.864 RESID 364 (A): H 8.267 8.267 8.531 -0.264 RESID 365 (H): HA 4.824 4.824 4.321 0.503 RESID 365 (H): H 8.447 8.447 7.622 0.825 RESID 366 (S): N 117.450 117.450 116.496 0.954 RESID 366 (S): HA 4.460 4.460 4.633 -0.173 RESID 366 (S): CA 58.330 58.330 58.039 0.291 RESID 366 (S): CB 64.030 64.030 64.222 -0.192 RESID 366 (S): H 8.287 8.287 8.320 -0.033 RESID 367 (S): N 117.450 117.450 116.429 1.021 RESID 367 (S): HA 4.460 4.460 4.553 -0.093 RESID 367 (S): CA 58.330 58.330 57.151 1.179 RESID 367 (S): CB 64.030 64.030 65.098 -1.068 RESID 367 (S): H 8.287 8.287 6.390 1.897 RESID 372 (K): N 123.390 123.390 121.047 2.343 RESID 372 (K): HA 4.348 4.348 4.459 -0.111 RESID 372 (K): CA 56.640 56.640 55.952 0.688 RESID 372 (K): CB 33.150 33.150 32.987 0.163 RESID 372 (K): H 8.416 8.416 7.846 0.570 RESID 373 (K): N 123.390 123.390 121.893 1.497 RESID 373 (K): HA 4.348 4.348 4.210 0.138 RESID 373 (K): CA 56.286 56.286 56.447 -0.161 RESID 373 (K): CB 33.150 33.150 32.815 0.335 RESID 373 (K): H 8.416 8.416 7.915 0.501 N HA C CA CB H RESID 86 (E): 3.450 0.341 -0.218 -1.589 2.198 -0.253 RESID 87 (F): 5.304 0.642 -0.501 -1.476 5.024 -0.269 RESID 88 (Q): 1.453 0.188 -0.397 -1.162 1.226 1.115 RESID 89 (I): -1.390 -0.190 0.892 -0.122 0.181 0.081 RESID 90 (N): -0.171 -0.137 -0.054 1.002 0.306 0.174 RESID 91 (E): 4.378 -0.475 1.190 3.680 -1.660 0.397 RESID 92 (Q): 3.559 -0.204 -1.120 -1.909 -0.601 -0.208 RESID 93 (V): 4.831 0.143 1.018 -0.288 0.473 -0.017 RESID 94 (L): -3.120 -0.147 -0.018 0.251 1.862 0.004 RESID 95 (A): -3.473 0.559 -0.444 -0.289 0.237 0.068 RESID 96 (S): -3.141 -0.282 -0.323 -2.126 0.421 -0.399 RESID 97 (W): -4.900 1.213 -0.272 -1.999 0.884 -0.419 RESID 98 (S): 0.277 -0.027 -1.385 -1.092 -0.453 -1.415 RESID 99 (D): 0.602 0.197 -0.618 -2.648 -1.353 0.185 RESID 100 (S): 2.065 -0.467 -0.570 1.177 -2.393 -0.168 RESID 101 (R): -0.021 -0.140 -0.321 0.494 -0.431 0.404 RESID 102 (F): 0.246 -0.121 -0.117 0.813 2.253 0.237 RESID 103 (Y): -2.143 -0.018 ----- -0.257 -0.099 0.240 RESID 104 (P): ----- -0.269 -0.364 1.046 -0.036 ----- RESID 105 (A): 2.636 0.944 0.046 0.123 1.033 0.288 RESID 106 (K): -2.309 0.226 0.503 -0.376 0.939 -0.183 RESID 107 (V): -3.044 -0.092 0.295 -0.103 0.193 -0.592 RESID 108 (T): 3.576 0.145 0.673 0.797 -1.462 0.748 RESID 109 (A): -0.516 -0.172 0.190 1.561 0.665 0.307 RESID 110 (V): 4.715 -0.038 0.844 1.670 -2.456 0.304 RESID 111 (N): -0.585 -0.033 ----- 1.122 -1.030 -0.664 RESID 112 (K): ----- 0.249 -1.046 -0.065 -0.378 ----- RESID 113 (D): 0.842 0.075 -0.089 -2.113 -1.137 -0.227 RESID 114 (G): 1.284 ----- 1.290 0.928 ----- -0.064 RESID 115 (T): -2.842 -0.484 1.386 0.750 0.566 -0.412 RESID 116 (Y): -1.571 0.140 1.505 -0.324 -1.703 -0.239 RESID 117 (T): 2.297 -0.221 0.590 1.741 -1.753 -0.043 RESID 118 (V): 0.172 0.203 -0.724 -1.567 -0.409 0.140 RESID 119 (K): -1.109 -0.029 2.814 0.028 -0.630 0.112 RESID 120 (F): 1.598 0.407 1.274 1.940 2.065 0.422 RESID 121 (Y): -3.425 0.219 -2.072 -0.922 -0.502 0.383 RESID 122 (D): 0.256 -0.198 -0.663 -2.382 -2.565 -0.903 RESID 123 (G): 2.073 ----- -0.535 0.564 ----- 0.057 RESID 124 (V): 0.125 -0.239 -0.463 0.714 -0.561 -1.030 RESID 125 (V): 5.727 0.128 1.222 0.192 -0.950 0.209 RESID 126 (Q): 1.289 0.055 -0.279 0.121 2.691 -0.036 RESID 127 (T): 3.468 -0.031 0.083 0.926 -0.080 0.391 RESID 128 (V): 0.913 0.183 0.789 -1.430 0.543 0.373 RESID 129 (K): 1.623 -0.391 -0.078 1.907 0.317 0.264 RESID 130 (H): -1.153 0.090 -0.771 0.947 0.249 -0.046 RESID 131 (I): -3.636 0.579 0.833 0.191 1.265 -1.432 RESID 132 (H): 6.006 -0.031 -1.473 -0.799 0.141 0.443 RESID 133 (V): 1.051 0.191 0.373 0.847 -0.953 0.195 RESID 134 (K): 2.949 0.029 -0.806 0.687 0.754 0.644 RESID 135 (A): 0.063 0.488 0.926 -0.406 0.390 0.281 RESID 136 (F): 0.979 0.122 -0.063 0.464 0.842 0.722 RESID 137 (S): 4.227 0.004 ----- -2.266 0.984 0.206 RESID 138 (K): ----- 0.472 -1.530 -2.169 0.392 ----- RESID 139 (D): 0.880 0.183 ----- -1.364 -0.522 0.059 RESID 140 (Q): 6.148 -0.190 ----- 1.268 -3.027 0.397 RESID 141 (N): 4.721 0.075 ----- -0.082 -0.403 -0.592 RESID 142 (I): 1.867 -0.139 -0.184 -1.015 -0.726 -0.804 RESID 143 (V): 6.660 -0.024 -1.290 -2.022 1.058 0.231 RESID 144 (G): 2.799 ----- 0.134 -0.722 ----- 0.176 RESID 145 (N): 1.738 0.048 2.130 0.733 -2.242 0.469 RESID 146 (A): -1.876 -0.408 1.074 1.179 -0.640 -0.375 RESID 364 (A): -0.945 -0.213 ----- 0.570 -0.864 -0.264 RESID 365 (H): ----- 0.503 ----- ----- ----- 0.825 RESID 366 (S): 0.954 -0.173 ----- 0.291 -0.192 -0.033 RESID 367 (S): 1.021 -0.093 ----- 1.179 -1.068 1.897 RESID 372 (K): 2.343 -0.111 ----- 0.688 0.163 0.570 RESID 373 (K): 1.497 0.138 ----- -0.161 0.335 0.501 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 63 Average Difference: -1.005 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 71 Average Difference: -0.064 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 56 Average Difference: -0.057 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 67 Average Difference: 0.033 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 64 Average Difference: 0.034 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 64 Average Difference: -0.054 +/- 0.543 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 4.196 0.240 RESID 85 (S): C 173.840 173.840 173.507 0.333 RESID 85 (S): CA 58.100 58.100 58.400 -0.300 RESID 85 (S): CB 64.010 64.010 62.849 1.161 RESID 86 (E): N 122.440 122.440 123.723 -1.283 RESID 86 (E): HA 4.051 4.051 4.373 -0.322 RESID 86 (E): C 175.710 175.710 174.343 1.367 RESID 86 (E): CA 57.119 57.119 55.623 1.496 RESID 86 (E): CB 30.746 30.746 32.447 -1.701 RESID 86 (E): H 8.107 8.107 7.445 0.662 RESID 87 (F): N 118.700 118.700 122.924 -4.224 RESID 87 (F): HA 4.873 4.873 4.810 0.063 RESID 87 (F): C 174.600 174.600 174.811 -0.211 RESID 87 (F): CA 57.125 57.125 57.594 -0.469 RESID 87 (F): CB 40.769 40.769 40.865 -0.096 RESID 87 (F): H 7.598 7.598 8.622 -1.024 RESID 88 (Q): N 118.630 118.630 120.043 -1.413 RESID 88 (Q): HA 4.678 4.678 4.687 -0.009 RESID 88 (Q): C 175.670 175.670 174.842 0.828 RESID 88 (Q): CA 53.455 53.455 53.542 -0.087 RESID 88 (Q): CB 31.900 31.900 31.582 0.318 RESID 88 (Q): H 8.906 8.906 8.483 0.423 RESID 89 (I): N 118.880 118.880 120.916 -2.036 RESID 89 (I): HA 3.396 3.396 3.599 -0.203 RESID 89 (I): C 177.130 177.130 176.306 0.824 RESID 89 (I): CA 63.692 63.692 63.874 -0.182 RESID 89 (I): CB 37.430 37.430 37.428 0.002 RESID 89 (I): H 8.384 8.384 8.366 0.018 RESID 90 (N): N 119.090 119.090 119.112 -0.022 RESID 90 (N): HA 4.244 4.244 4.314 -0.070 RESID 90 (N): C 173.870 173.870 173.951 -0.081 RESID 90 (N): CA 55.690 55.690 54.719 0.971 RESID 90 (N): CB 37.400 37.400 37.047 0.353 RESID 90 (N): H 9.136 9.136 8.958 0.178 RESID 91 (E): N 122.200 122.200 118.390 3.810 RESID 91 (E): HA 4.204 4.204 4.666 -0.462 RESID 91 (E): C 176.040 176.040 174.813 1.227 RESID 91 (E): CA 57.700 57.700 53.907 3.793 RESID 91 (E): CB 31.380 31.380 33.126 -1.746 RESID 91 (E): H 8.157 8.157 7.778 0.379 RESID 92 (Q): N 124.360 124.360 120.934 3.426 RESID 92 (Q): HA 4.834 4.834 5.008 -0.174 RESID 92 (Q): C 174.920 174.920 175.866 -0.946 RESID 92 (Q): CA 55.726 55.726 57.011 -1.285 RESID 92 (Q): CB 28.992 28.992 29.791 -0.799 RESID 92 (Q): H 8.605 8.605 8.749 -0.144 RESID 93 (V): N 118.540 118.540 113.413 5.127 RESID 93 (V): HA 4.703 4.703 4.414 0.289 RESID 93 (V): C 174.780 174.780 173.805 0.975 RESID 93 (V): CA 59.533 59.533 59.640 -0.107 RESID 93 (V): CB 35.987 35.987 35.333 0.654 RESID 93 (V): H 8.997 8.997 8.993 0.004 RESID 94 (L): N 118.610 118.610 120.992 -2.382 RESID 94 (L): HA 5.002 5.002 5.148 -0.146 RESID 94 (L): C 175.290 175.290 175.481 -0.191 RESID 94 (L): CA 53.858 53.858 53.546 0.312 RESID 94 (L): CB 44.658 44.658 43.181 1.477 RESID 94 (L): H 8.618 8.618 8.525 0.093 RESID 95 (A): N 122.870 122.870 126.210 -3.340 RESID 95 (A): HA 5.865 5.865 5.488 0.377 RESID 95 (A): C 176.220 176.220 176.657 -0.437 RESID 95 (A): CA 49.950 49.950 50.414 -0.464 RESID 95 (A): CB 23.140 23.140 22.888 0.252 RESID 95 (A): H 9.335 9.335 9.393 -0.058 RESID 96 (S): N 117.200 117.200 120.490 -3.290 RESID 96 (S): HA 4.520 4.520 4.581 -0.061 RESID 96 (S): C 174.250 174.250 174.087 0.163 RESID 96 (S): CA 57.245 57.245 59.423 -2.178 RESID 96 (S): CB 63.974 63.974 63.402 0.572 RESID 96 (S): H 8.513 8.513 8.843 -0.330 RESID 97 (W): N 125.340 125.340 130.385 -5.045 RESID 97 (W): HA 5.237 5.237 4.554 0.683 RESID 97 (W): C 176.630 176.630 177.380 -0.750 RESID 97 (W): CA 54.890 54.890 56.510 -1.620 RESID 97 (W): CB 31.020 31.020 30.379 0.641 RESID 97 (W): H 8.621 8.621 8.880 -0.259 RESID 98 (S): N 118.120 118.120 117.500 0.620 RESID 98 (S): HA 3.912 3.912 3.981 -0.069 RESID 98 (S): C 173.650 173.650 175.324 -1.674 RESID 98 (S): CA 59.400 59.400 61.067 -1.667 RESID 98 (S): CB 62.330 62.330 62.835 -0.505 RESID 98 (S): H 6.530 6.530 8.237 -1.707 RESID 99 (D): N 119.980 119.980 118.821 1.159 RESID 99 (D): HA 4.440 4.440 4.259 0.181 RESID 99 (D): C 176.200 176.200 176.741 -0.541 RESID 99 (D): CA 53.420 53.420 56.052 -2.632 RESID 99 (D): CB 40.190 40.190 41.428 -1.238 RESID 99 (D): H 7.834 7.834 7.621 0.213 RESID 100 (S): N 110.670 110.670 109.269 1.401 RESID 100 (S): HA 3.923 3.923 4.442 -0.519 RESID 100 (S): C 173.090 173.090 173.617 -0.527 RESID 100 (S): CA 60.410 60.410 59.023 1.387 RESID 100 (S): CB 62.350 62.350 64.275 -1.925 RESID 100 (S): H 8.127 8.127 8.355 -0.228 RESID 101 (R): N 120.850 120.850 120.751 0.099 RESID 101 (R): HA 4.471 4.471 4.462 0.009 RESID 101 (R): C 174.190 174.190 174.789 -0.599 RESID 101 (R): CA 55.010 55.010 54.623 0.387 RESID 101 (R): CB 31.000 31.000 31.073 -0.073 RESID 101 (R): H 8.097 8.097 8.033 0.064 RESID 102 (F): N 118.370 118.370 119.194 -0.824 RESID 102 (F): HA 4.833 4.833 4.553 0.280 RESID 102 (F): C 175.840 175.840 175.535 0.305 RESID 102 (F): CA 57.740 57.740 59.279 -1.539 RESID 102 (F): CB 41.020 41.020 38.637 2.383 RESID 102 (F): H 8.400 8.400 7.880 0.520 RESID 103 (Y): N 119.450 119.450 119.784 -0.334 RESID 103 (Y): HA 5.140 5.140 5.394 -0.254 RESID 103 (Y): CA 55.710 55.710 55.243 0.467 RESID 103 (Y): CB 41.660 41.660 41.946 -0.286 RESID 103 (Y): H 9.263 9.263 8.749 0.514 RESID 104 (P): HA 5.028 5.028 5.170 -0.142 RESID 104 (P): C 175.500 175.500 175.864 -0.364 RESID 104 (P): CA 63.860 63.860 62.851 1.009 RESID 104 (P): CB 32.600 32.600 32.445 0.155 RESID 105 (A): N 124.530 124.530 122.229 2.301 RESID 105 (A): HA 4.798 4.798 4.237 0.561 RESID 105 (A): C 174.470 174.470 174.520 -0.050 RESID 105 (A): CA 50.880 50.880 50.829 0.051 RESID 105 (A): CB 23.400 23.400 22.693 0.707 RESID 105 (A): H 9.121 9.121 8.882 0.239 RESID 106 (K): N 117.940 117.940 120.285 -2.345 RESID 106 (K): HA 5.217 5.217 4.938 0.279 RESID 106 (K): C 176.420 176.420 175.826 0.594 RESID 106 (K): CA 54.000 54.000 54.342 -0.342 RESID 106 (K): CB 36.080 36.080 35.233 0.847 RESID 106 (K): H 8.064 8.064 8.493 -0.429 RESID 107 (V): N 123.950 123.950 126.850 -2.900 RESID 107 (V): HA 3.956 3.956 4.061 -0.105 RESID 107 (V): C 177.040 177.040 176.678 0.362 RESID 107 (V): CA 64.060 64.060 64.092 -0.032 RESID 107 (V): CB 31.930 31.930 31.712 0.218 RESID 107 (V): H 8.264 8.264 8.877 -0.613 RESID 108 (T): N 121.600 121.600 118.068 3.532 RESID 108 (T): HA 4.680 4.680 4.530 0.150 RESID 108 (T): C 175.270 175.270 174.594 0.676 RESID 108 (T): CA 62.180 62.180 61.357 0.823 RESID 108 (T): CB 68.940 68.940 70.352 -1.412 RESID 108 (T): H 9.633 9.633 8.887 0.746 RESID 109 (A): N 123.390 123.390 123.960 -0.570 RESID 109 (A): HA 4.439 4.439 4.625 -0.186 RESID 109 (A): C 174.910 174.910 174.825 0.085 RESID 109 (A): CA 53.410 53.410 51.817 1.593 RESID 109 (A): CB 22.215 22.215 21.554 0.661 RESID 109 (A): H 8.058 8.058 7.688 0.370 RESID 110 (V): N 123.310 123.310 118.673 4.637 RESID 110 (V): HA 4.100 4.100 4.031 0.069 RESID 110 (V): C 175.510 175.510 174.524 0.986 RESID 110 (V): CA 62.680 62.680 61.381 1.299 RESID 110 (V): CB 32.730 32.730 35.128 -2.398 RESID 110 (V): H 8.541 8.541 8.255 0.286 RESID 111 (N): N 123.230 123.230 124.613 -1.383 RESID 111 (N): HA 4.937 4.937 4.971 -0.034 RESID 111 (N): CA 53.095 53.095 52.144 0.952 RESID 111 (N): CB 39.550 39.550 40.038 -0.488 RESID 111 (N): H 7.957 7.957 8.596 -0.639 RESID 112 (K): HA 4.184 4.184 3.890 0.294 RESID 112 (K): C 176.120 176.120 176.996 -0.876 RESID 112 (K): CA 58.310 58.310 58.727 -0.417 RESID 112 (K): CB 31.910 31.910 32.406 -0.496 RESID 113 (D): N 117.410 117.410 116.868 0.542 RESID 113 (D): HA 4.532 4.532 4.418 0.114 RESID 113 (D): C 177.040 177.040 177.066 -0.026 RESID 113 (D): CA 52.887 52.887 55.189 -2.302 RESID 113 (D): CB 39.990 39.990 41.071 -1.081 RESID 113 (D): H 7.867 7.867 8.077 -0.210 RESID 114 (G): N 107.300 107.300 105.780 1.520 RESID 114 (G): C 174.640 174.640 173.335 1.305 RESID 114 (G): CA 45.790 45.790 44.842 0.948 RESID 114 (G): H 7.944 7.944 8.097 -0.153 RESID 115 (T): N 108.940 108.940 111.071 -2.131 RESID 115 (T): HA 4.824 4.824 5.398 -0.574 RESID 115 (T): C 173.650 173.650 172.272 1.378 RESID 115 (T): CA 60.640 60.640 59.555 1.085 RESID 115 (T): CB 72.740 72.740 72.323 0.417 RESID 115 (T): H 7.381 7.381 7.944 -0.563 RESID 116 (Y): N 116.170 116.170 117.724 -1.554 RESID 116 (Y): HA 5.175 5.175 4.947 0.229 RESID 116 (Y): C 175.890 175.890 174.231 1.659 RESID 116 (Y): CA 57.010 57.010 57.580 -0.570 RESID 116 (Y): CB 42.170 42.170 43.675 -1.506 RESID 116 (Y): H 9.058 9.058 9.303 -0.245 RESID 117 (T): N 120.780 120.780 118.291 2.489 RESID 117 (T): HA 5.116 5.116 5.355 -0.239 RESID 117 (T): C 173.990 173.990 173.478 0.512 RESID 117 (T): CA 63.060 63.060 61.289 1.771 RESID 117 (T): CB 69.255 69.255 70.844 -1.589 RESID 117 (T): H 9.035 9.035 8.954 0.081 RESID 118 (V): N 120.000 120.000 119.903 0.097 RESID 118 (V): HA 5.249 5.249 4.996 0.253 RESID 118 (V): C 172.390 172.390 173.080 -0.690 RESID 118 (V): CA 57.740 57.740 59.645 -1.905 RESID 118 (V): CB 34.930 34.930 35.729 -0.799 RESID 118 (V): H 9.183 9.183 8.994 0.189 RESID 119 (K): N 121.000 121.000 121.718 -0.718 RESID 119 (K): HA 5.062 5.062 5.092 -0.030 RESID 119 (K): C 178.050 178.050 175.095 2.955 RESID 119 (K): CA 54.210 54.210 54.231 -0.021 RESID 119 (K): CB 34.920 34.920 35.891 -0.971 RESID 119 (K): H 8.802 8.802 8.729 0.073 RESID 120 (F): N 127.480 127.480 124.351 3.129 RESID 120 (F): HA 4.746 4.746 4.423 0.323 RESID 120 (F): C 178.110 178.110 177.421 0.689 RESID 120 (F): CA 59.610 59.610 57.488 2.122 RESID 120 (F): CB 42.040 42.040 39.739 2.300 RESID 120 (F): H 9.634 9.634 9.092 0.542 RESID 121 (Y): N 119.600 119.600 121.827 -2.227 RESID 121 (Y): HA 4.404 4.404 4.154 0.250 RESID 121 (Y): C 174.890 174.890 177.235 -2.345 RESID 121 (Y): CA 59.912 59.912 61.142 -1.230 RESID 121 (Y): CB 37.440 37.440 38.010 -0.570 RESID 121 (Y): H 8.679 8.679 8.923 -0.244 RESID 122 (D): N 117.780 117.780 117.249 0.531 RESID 122 (D): HA 4.313 4.313 4.512 -0.199 RESID 122 (D): C 176.810 176.810 177.391 -0.581 RESID 122 (D): CA 52.670 52.670 54.988 -2.318 RESID 122 (D): CB 38.710 38.710 41.254 -2.544 RESID 122 (D): H 7.128 7.128 8.053 -0.925 RESID 123 (G): N 108.200 108.200 105.943 2.257 RESID 123 (G): C 173.670 173.670 174.301 -0.631 RESID 123 (G): CA 45.250 45.250 44.766 0.484 RESID 123 (G): H 8.242 8.242 7.997 0.245 RESID 124 (V): N 121.320 121.320 121.684 -0.364 RESID 124 (V): HA 3.843 3.843 4.087 -0.244 RESID 124 (V): C 174.610 174.610 175.195 -0.585 RESID 124 (V): CA 63.970 63.970 63.683 0.287 RESID 124 (V): CB 32.240 32.240 32.676 -0.436 RESID 124 (V): H 6.877 6.877 7.881 -1.004 RESID 125 (V): N 129.030 129.030 125.368 3.662 RESID 125 (V): HA 5.269 5.269 5.096 0.173 RESID 125 (V): C 176.640 176.640 175.103 1.537 RESID 125 (V): CA 61.080 61.080 61.061 0.019 RESID 125 (V): CB 33.420 33.420 34.979 -1.559 RESID 125 (V): H 8.529 8.529 8.446 0.083 RESID 126 (Q): N 125.880 125.880 124.710 1.170 RESID 126 (Q): HA 4.837 4.837 4.903 -0.066 RESID 126 (Q): C 173.960 173.960 174.148 -0.188 RESID 126 (Q): CA 54.640 54.640 54.511 0.129 RESID 126 (Q): CB 34.680 34.680 32.566 2.114 RESID 126 (Q): H 8.989 8.989 9.073 -0.084 RESID 127 (T): N 121.970 121.970 119.312 2.658 RESID 127 (T): HA 5.347 5.347 5.372 -0.025 RESID 127 (T): C 174.500 174.500 173.982 0.518 RESID 127 (T): CA 62.730 62.730 61.248 1.482 RESID 127 (T): CB 69.540 69.540 69.918 -0.378 RESID 127 (T): H 8.912 8.912 8.503 0.409 RESID 128 (V): N 121.810 121.810 121.374 0.436 RESID 128 (V): HA 5.002 5.002 5.052 -0.050 RESID 128 (V): C 174.840 174.840 174.082 0.758 RESID 128 (V): CA 59.050 59.050 59.584 -0.534 RESID 128 (V): CB 35.840 35.840 35.079 0.761 RESID 128 (V): H 9.513 9.513 9.270 0.243 RESID 129 (K): N 121.050 121.050 119.199 1.851 RESID 129 (K): HA 4.436 4.436 4.960 -0.524 RESID 129 (K): C 178.110 178.110 178.396 -0.286 RESID 129 (K): CA 57.110 57.110 54.803 2.307 RESID 129 (K): CB 34.170 34.170 34.140 0.030 RESID 129 (K): H 9.021 9.021 8.812 0.209 RESID 130 (H): N 119.600 119.600 120.788 -1.188 RESID 130 (H): HA 4.476 4.476 4.415 0.061 RESID 130 (H): C 176.820 176.820 177.611 -0.791 RESID 130 (H): CA 60.350 60.350 59.538 0.811 RESID 130 (H): CB 30.460 30.460 30.214 0.246 RESID 130 (H): H 8.679 8.679 8.697 -0.018 RESID 131 (I): N 109.320 109.320 112.949 -3.629 RESID 131 (I): HA 4.260 4.260 3.678 0.582 RESID 131 (I): C 176.350 176.350 175.525 0.825 RESID 131 (I): CA 62.710 62.710 62.510 0.200 RESID 131 (I): CB 38.060 38.060 36.774 1.286 RESID 131 (I): H 6.790 6.790 8.221 -1.431 RESID 132 (H): N 121.710 121.710 115.601 6.109 RESID 132 (H): HA 4.972 4.972 4.831 0.141 RESID 132 (H): C 172.680 172.680 174.064 -1.384 RESID 132 (H): CA 55.110 55.110 55.742 -0.632 RESID 132 (H): CB 31.830 31.830 31.699 0.131 RESID 132 (H): H 8.064 8.064 7.676 0.388 RESID 133 (V): N 118.360 118.360 117.540 0.820 RESID 133 (V): HA 5.004 5.004 5.129 -0.125 RESID 133 (V): C 173.990 173.990 174.105 -0.115 RESID 133 (V): CA 61.300 61.300 60.501 0.799 RESID 133 (V): CB 34.050 34.050 34.829 -0.779 RESID 133 (V): H 7.614 7.614 7.524 0.090 RESID 134 (K): N 123.720 123.720 121.187 2.533 RESID 134 (K): HA 4.820 4.820 4.671 0.149 RESID 134 (K): C 173.820 173.820 174.226 -0.406 RESID 134 (K): CA 54.220 54.220 53.860 0.360 RESID 134 (K): CB 36.630 36.630 35.247 1.383 RESID 134 (K): H 9.207 9.207 8.813 0.394 RESID 135 (A): N 121.610 121.610 121.132 0.478 RESID 135 (A): HA 4.436 4.436 3.931 0.505 RESID 135 (A): C 177.670 177.670 177.827 -0.157 RESID 135 (A): CA 52.200 52.200 52.489 -0.289 RESID 135 (A): CB 19.110 19.110 18.940 0.170 RESID 135 (A): H 8.560 8.560 8.368 0.192 RESID 136 (F): N 120.080 120.080 120.877 -0.797 RESID 136 (F): HA 4.263 4.263 4.312 -0.049 RESID 136 (F): C 175.380 175.380 173.626 1.754 RESID 136 (F): CA 58.860 58.860 56.904 1.956 RESID 136 (F): CB 40.150 40.150 37.604 2.546 RESID 136 (F): H 8.680 8.680 7.572 1.108 RESID 137 (S): N 117.820 117.820 115.809 2.011 RESID 137 (S): HA 4.367 4.367 4.888 -0.521 RESID 137 (S): CA 57.350 57.350 56.750 0.600 RESID 137 (S): CB 64.220 64.220 66.275 -2.055 RESID 137 (S): H 7.298 7.298 7.510 -0.212 RESID 138 (K): HA 4.178 4.178 3.861 0.317 RESID 138 (K): C 176.260 176.260 177.429 -1.169 RESID 138 (K): CA 56.740 56.740 59.473 -2.733 RESID 138 (K): CB 32.800 32.800 32.621 0.179 RESID 139 (D): N 120.500 120.500 116.668 3.832 RESID 139 (D): HA 4.525 4.525 4.478 0.047 RESID 139 (D): CA 54.640 54.640 56.066 -1.427 RESID 139 (D): CB 40.980 40.980 42.109 -1.129 RESID 139 (D): H 8.245 8.245 7.742 0.503 RESID 140 (Q): N 120.290 120.290 115.040 5.250 RESID 140 (Q): HA 4.247 4.247 4.461 -0.214 RESID 140 (Q): CA 56.060 56.060 54.567 1.493 RESID 140 (Q): CB 29.390 29.390 32.500 -3.110 RESID 140 (Q): H 8.212 8.212 8.160 0.052 RESID 141 (N): N 121.710 121.710 117.911 3.799 RESID 141 (N): HA 4.721 4.721 4.737 -0.016 RESID 141 (N): CA 53.079 53.079 54.020 -0.942 RESID 141 (N): CB 38.910 38.910 39.368 -0.459 RESID 141 (N): H 8.064 8.064 8.667 -0.603 RESID 142 (I): N 120.890 120.890 120.496 0.394 RESID 142 (I): HA 4.172 4.172 4.580 -0.408 RESID 142 (I): C 176.330 176.330 174.684 1.646 RESID 142 (I): CA 61.350 61.350 60.941 0.409 RESID 142 (I): CB 38.575 38.575 37.797 0.778 RESID 142 (I): H 8.010 8.010 8.957 -0.947 RESID 143 (V): N 123.520 123.520 122.047 1.473 RESID 143 (V): HA 4.108 4.108 4.276 -0.168 RESID 143 (V): C 176.740 176.740 176.410 0.330 RESID 143 (V): CA 62.710 62.710 63.960 -1.250 RESID 143 (V): CB 32.570 32.570 34.161 -1.591 RESID 143 (V): H 8.157 8.157 8.697 -0.540 RESID 144 (G): N 112.060 112.060 109.376 2.684 RESID 144 (G): C 173.940 173.940 174.467 -0.527 RESID 144 (G): CA 45.480 45.480 46.257 -0.777 RESID 144 (G): H 8.408 8.408 8.688 -0.280 RESID 145 (N): N 118.830 118.830 115.995 2.835 RESID 145 (N): HA 4.716 4.716 4.750 -0.034 RESID 145 (N): C 175.220 175.220 173.002 2.218 RESID 145 (N): CA 53.160 53.160 52.564 0.596 RESID 145 (N): CB 39.000 39.000 41.123 -2.123 RESID 145 (N): H 8.305 8.305 7.679 0.626 RESID 146 (A): N 124.400 124.400 122.813 1.587 RESID 146 (A): HA 4.340 4.340 4.568 -0.228 RESID 146 (A): C 177.870 177.870 176.642 1.228 RESID 146 (A): CA 53.020 53.020 51.445 1.575 RESID 146 (A): CB 19.090 19.090 18.994 0.096 RESID 146 (A): H 8.341 8.341 8.631 -0.290 RESID 364 (A): N 124.540 124.540 125.648 -1.108 RESID 364 (A): HA 4.264 4.264 4.300 -0.036 RESID 364 (A): CA 52.655 52.655 52.617 0.038 RESID 364 (A): CB 19.130 19.130 18.072 1.058 RESID 364 (A): H 8.267 8.267 8.529 -0.262 RESID 365 (H): HA 4.824 4.824 4.679 0.145 RESID 365 (H): H 8.447 8.447 7.727 0.720 RESID 366 (S): N 117.450 117.450 114.633 2.817 RESID 366 (S): HA 4.460 4.460 4.475 -0.015 RESID 366 (S): CA 58.330 58.330 56.767 1.563 RESID 366 (S): CB 64.030 64.030 65.491 -1.461 RESID 366 (S): H 8.287 8.287 7.743 0.544 RESID 367 (S): N 117.450 117.450 116.737 0.713 RESID 367 (S): HA 4.460 4.460 4.467 -0.007 RESID 367 (S): CA 58.330 58.330 59.036 -0.706 RESID 367 (S): CB 64.030 64.030 63.213 0.817 RESID 367 (S): H 8.287 8.287 8.649 -0.362 RESID 372 (K): N 123.390 123.390 122.116 1.274 RESID 372 (K): HA 4.348 4.348 4.362 -0.014 RESID 372 (K): CA 56.640 56.640 56.383 0.257 RESID 372 (K): CB 33.150 33.150 32.758 0.392 RESID 372 (K): H 8.416 8.416 8.076 0.340 RESID 373 (K): N 123.390 123.390 122.055 1.335 RESID 373 (K): HA 4.348 4.348 4.097 0.251 RESID 373 (K): CA 56.286 56.286 56.236 0.049 RESID 373 (K): CB 33.150 33.150 32.886 0.264 RESID 373 (K): H 8.416 8.416 7.530 0.886 N HA C CA CB H RESID 86 (E): -1.283 -0.322 1.367 1.496 -1.701 0.662 RESID 87 (F): -4.224 0.063 -0.211 -0.469 -0.096 -1.024 RESID 88 (Q): -1.413 -0.009 0.828 -0.087 0.318 0.423 RESID 89 (I): -2.036 -0.203 0.824 -0.182 0.002 0.018 RESID 90 (N): -0.022 -0.070 -0.081 0.971 0.353 0.178 RESID 91 (E): 3.810 -0.462 1.227 3.793 -1.746 0.379 RESID 92 (Q): 3.426 -0.174 -0.946 -1.285 -0.799 -0.144 RESID 93 (V): 5.127 0.289 0.975 -0.107 0.654 0.004 RESID 94 (L): -2.382 -0.146 -0.191 0.312 1.477 0.093 RESID 95 (A): -3.340 0.377 -0.437 -0.464 0.252 -0.058 RESID 96 (S): -3.290 -0.061 0.163 -2.178 0.572 -0.330 RESID 97 (W): -5.045 0.683 -0.750 -1.620 0.641 -0.259 RESID 98 (S): 0.620 -0.069 -1.674 -1.667 -0.505 -1.707 RESID 99 (D): 1.159 0.181 -0.541 -2.632 -1.238 0.213 RESID 100 (S): 1.401 -0.519 -0.527 1.387 -1.925 -0.228 RESID 101 (R): 0.099 0.009 -0.599 0.387 -0.073 0.064 RESID 102 (F): -0.824 0.280 0.305 -1.539 2.383 0.520 RESID 103 (Y): -0.334 -0.254 ----- 0.467 -0.286 0.514 RESID 104 (P): ----- -0.142 -0.364 1.009 0.155 ----- RESID 105 (A): 2.301 0.561 -0.050 0.051 0.707 0.239 RESID 106 (K): -2.345 0.279 0.594 -0.342 0.847 -0.429 RESID 107 (V): -2.900 -0.105 0.362 -0.032 0.218 -0.613 RESID 108 (T): 3.532 0.150 0.676 0.823 -1.412 0.746 RESID 109 (A): -0.570 -0.186 0.085 1.593 0.661 0.370 RESID 110 (V): 4.637 0.069 0.986 1.299 -2.398 0.286 RESID 111 (N): -1.383 -0.034 ----- 0.952 -0.488 -0.639 RESID 112 (K): ----- 0.294 -0.876 -0.417 -0.496 ----- RESID 113 (D): 0.542 0.114 -0.026 -2.302 -1.081 -0.210 RESID 114 (G): 1.520 ----- 1.305 0.948 ----- -0.153 RESID 115 (T): -2.131 -0.574 1.378 1.085 0.417 -0.563 RESID 116 (Y): -1.554 0.229 1.659 -0.570 -1.506 -0.245 RESID 117 (T): 2.489 -0.239 0.512 1.771 -1.589 0.081 RESID 118 (V): 0.097 0.253 -0.690 -1.905 -0.799 0.189 RESID 119 (K): -0.718 -0.030 2.955 -0.021 -0.971 0.073 RESID 120 (F): 3.129 0.323 0.689 2.122 2.300 0.542 RESID 121 (Y): -2.227 0.250 -2.345 -1.230 -0.570 -0.244 RESID 122 (D): 0.531 -0.199 -0.581 -2.318 -2.544 -0.925 RESID 123 (G): 2.257 ----- -0.631 0.484 ----- 0.245 RESID 124 (V): -0.364 -0.244 -0.585 0.287 -0.436 -1.004 RESID 125 (V): 3.662 0.173 1.537 0.019 -1.559 0.083 RESID 126 (Q): 1.170 -0.066 -0.188 0.129 2.114 -0.084 RESID 127 (T): 2.658 -0.025 0.518 1.482 -0.378 0.409 RESID 128 (V): 0.436 -0.050 0.758 -0.534 0.761 0.243 RESID 129 (K): 1.851 -0.524 -0.286 2.307 0.030 0.209 RESID 130 (H): -1.188 0.061 -0.791 0.811 0.246 -0.018 RESID 131 (I): -3.629 0.582 0.825 0.200 1.286 -1.431 RESID 132 (H): 6.109 0.141 -1.384 -0.632 0.131 0.388 RESID 133 (V): 0.820 -0.125 -0.115 0.799 -0.779 0.090 RESID 134 (K): 2.533 0.149 -0.406 0.360 1.383 0.394 RESID 135 (A): 0.478 0.505 -0.157 -0.289 0.170 0.192 RESID 136 (F): -0.797 -0.049 1.754 1.956 2.546 1.108 RESID 137 (S): 2.011 -0.521 ----- 0.600 -2.055 -0.212 RESID 138 (K): ----- 0.317 -1.169 -2.733 0.179 ----- RESID 139 (D): 3.832 0.047 ----- -1.427 -1.129 0.503 RESID 140 (Q): 5.250 -0.214 ----- 1.493 -3.110 0.052 RESID 141 (N): 3.799 -0.016 ----- -0.942 -0.459 -0.603 RESID 142 (I): 0.394 -0.408 1.646 0.409 0.778 -0.947 RESID 143 (V): 1.473 -0.168 0.330 -1.250 -1.591 -0.540 RESID 144 (G): 2.684 ----- -0.527 -0.777 ----- -0.280 RESID 145 (N): 2.835 -0.034 2.218 0.596 -2.123 0.626 RESID 146 (A): 1.587 -0.228 1.228 1.575 0.096 -0.290 RESID 364 (A): -1.108 -0.036 ----- 0.038 1.058 -0.262 RESID 365 (H): ----- 0.145 ----- ----- ----- 0.720 RESID 366 (S): 2.817 -0.015 ----- 1.563 -1.461 0.544 RESID 367 (S): 0.713 -0.007 ----- -0.706 0.817 -0.362 RESID 372 (K): 1.274 -0.014 ----- 0.257 0.392 0.340 RESID 373 (K): 1.335 0.251 ----- 0.049 0.264 0.886 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 63 Average Difference: -0.655 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 71 Average Difference: -0.021 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 56 Average Difference: -0.195 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 67 Average Difference: -0.074 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 64 Average Difference: 0.186 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 64 Average Difference: 0.018 +/- 0.540 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 85 (S): HA 4.436 4.436 3.947 0.489 RESID 85 (S): C 173.840 173.840 173.337 0.503 RESID 85 (S): CA 58.100 58.100 57.814 0.286 RESID 85 (S): CB 64.010 64.010 63.979 0.031 RESID 86 (E): N 122.440 122.440 121.277 1.163 RESID 86 (E): HA 4.051 4.051 4.350 -0.299 RESID 86 (E): C 175.710 175.710 175.092 0.618 RESID 86 (E): CA 57.119 57.119 54.913 2.205 RESID 86 (E): CB 30.746 30.746 29.068 1.678 RESID 86 (E): H 8.107 8.107 8.057 0.050 RESID 87 (F): N 118.700 118.700 120.692 -1.992 RESID 87 (F): HA 4.873 4.873 4.397 0.476 RESID 87 (F): C 174.600 174.600 175.574 -0.974 RESID 87 (F): CA 57.125 57.125 59.676 -2.551 RESID 87 (F): CB 40.769 40.769 39.091 1.678 RESID 87 (F): H 7.598 7.598 7.400 0.198 RESID 88 (Q): N 118.630 118.630 122.586 -3.956 RESID 88 (Q): HA 4.678 4.678 4.679 -0.001 RESID 88 (Q): C 175.670 175.670 175.086 0.584 RESID 88 (Q): CA 53.455 53.455 53.759 -0.304 RESID 88 (Q): CB 31.900 31.900 32.387 -0.487 RESID 88 (Q): H 8.906 8.906 8.171 0.735 RESID 89 (I): N 118.880 118.880 120.688 -1.808 RESID 89 (I): HA 3.396 3.396 3.631 -0.235 RESID 89 (I): C 177.130 177.130 176.436 0.694 RESID 89 (I): CA 63.692 63.692 63.968 -0.276 RESID 89 (I): CB 37.430 37.430 37.394 0.036 RESID 89 (I): H 8.384 8.384 8.442 -0.058 RESID 90 (N): N 119.090 119.090 118.977 0.113 RESID 90 (N): HA 4.244 4.244 4.348 -0.104 RESID 90 (N): C 173.870 173.870 173.965 -0.095 RESID 90 (N): CA 55.690 55.690 54.815 0.875 RESID 90 (N): CB 37.400 37.400 37.228 0.172 RESID 90 (N): H 9.136 9.136 8.968 0.168 RESID 91 (E): N 122.200 122.200 117.944 4.256 RESID 91 (E): HA 4.204 4.204 4.614 -0.410 RESID 91 (E): C 176.040 176.040 174.903 1.137 RESID 91 (E): CA 57.700 57.700 54.401 3.299 RESID 91 (E): CB 31.380 31.380 32.721 -1.341 RESID 91 (E): H 8.157 8.157 7.808 0.349 RESID 92 (Q): N 124.360 124.360 119.911 4.449 RESID 92 (Q): HA 4.834 4.834 5.144 -0.310 RESID 92 (Q): C 174.920 174.920 176.320 -1.400 RESID 92 (Q): CA 55.726 55.726 55.333 0.393 RESID 92 (Q): CB 28.992 28.992 29.721 -0.729 RESID 92 (Q): H 8.605 8.605 8.715 -0.110 RESID 93 (V): N 118.540 118.540 112.207 6.333 RESID 93 (V): HA 4.703 4.703 4.448 0.255 RESID 93 (V): C 174.780 174.780 174.041 0.739 RESID 93 (V): CA 59.533 59.533 59.832 -0.299 RESID 93 (V): CB 35.987 35.987 35.370 0.617 RESID 93 (V): H 8.997 8.997 9.007 -0.010 RESID 94 (L): N 118.610 118.610 120.780 -2.170 RESID 94 (L): HA 5.002 5.002 5.189 -0.187 RESID 94 (L): C 175.290 175.290 175.389 -0.099 RESID 94 (L): CA 53.858 53.858 53.580 0.278 RESID 94 (L): CB 44.658 44.658 43.232 1.426 RESID 94 (L): H 8.618 8.618 8.617 0.001 RESID 95 (A): N 122.870 122.870 126.807 -3.937 RESID 95 (A): HA 5.865 5.865 5.523 0.342 RESID 95 (A): C 176.220 176.220 176.742 -0.522 RESID 95 (A): CA 49.950 49.950 50.230 -0.280 RESID 95 (A): CB 23.140 23.140 22.770 0.370 RESID 95 (A): H 9.335 9.335 9.407 -0.072 RESID 96 (S): N 117.200 117.200 119.180 -1.980 RESID 96 (S): HA 4.520 4.520 4.699 -0.179 RESID 96 (S): C 174.250 174.250 173.452 0.798 RESID 96 (S): CA 57.245 57.245 59.675 -2.430 RESID 96 (S): CB 63.974 63.974 63.913 0.061 RESID 96 (S): H 8.513 8.513 8.948 -0.435 RESID 97 (W): N 125.340 125.340 128.591 -3.251 RESID 97 (W): HA 5.237 5.237 5.063 0.174 RESID 97 (W): C 176.630 176.630 176.823 -0.193 RESID 97 (W): CA 54.890 54.890 56.345 -1.455 RESID 97 (W): CB 31.020 31.020 31.823 -0.803 RESID 97 (W): H 8.621 8.621 8.779 -0.158 RESID 98 (S): N 118.120 118.120 118.979 -0.859 RESID 98 (S): HA 3.912 3.912 3.957 -0.045 RESID 98 (S): C 173.650 173.650 175.349 -1.699 RESID 98 (S): CA 59.400 59.400 60.590 -1.190 RESID 98 (S): CB 62.330 62.330 62.988 -0.658 RESID 98 (S): H 6.530 6.530 8.432 -1.902 RESID 99 (D): N 119.980 119.980 118.427 1.553 RESID 99 (D): HA 4.440 4.440 4.242 0.198 RESID 99 (D): C 176.200 176.200 176.638 -0.438 RESID 99 (D): CA 53.420 53.420 55.930 -2.510 RESID 99 (D): CB 40.190 40.190 41.353 -1.163 RESID 99 (D): H 7.834 7.834 7.562 0.272 RESID 100 (S): N 110.670 110.670 109.829 0.841 RESID 100 (S): HA 3.923 3.923 4.479 -0.556 RESID 100 (S): C 173.090 173.090 173.815 -0.725 RESID 100 (S): CA 60.410 60.410 58.905 1.505 RESID 100 (S): CB 62.350 62.350 64.592 -2.242 RESID 100 (S): H 8.127 8.127 8.380 -0.253 RESID 101 (R): N 120.850 120.850 120.747 0.103 RESID 101 (R): HA 4.471 4.471 4.368 0.103 RESID 101 (R): C 174.190 174.190 174.773 -0.583 RESID 101 (R): CA 55.010 55.010 54.551 0.459 RESID 101 (R): CB 31.000 31.000 30.655 0.345 RESID 101 (R): H 8.097 8.097 8.054 0.043 RESID 102 (F): N 118.370 118.370 119.538 -1.168 RESID 102 (F): HA 4.833 4.833 4.397 0.436 RESID 102 (F): C 175.840 175.840 175.335 0.505 RESID 102 (F): CA 57.740 57.740 59.608 -1.868 RESID 102 (F): CB 41.020 41.020 38.486 2.534 RESID 102 (F): H 8.400 8.400 7.660 0.740 RESID 103 (Y): N 119.450 119.450 121.883 -2.433 RESID 103 (Y): HA 5.140 5.140 4.979 0.161 RESID 103 (Y): CA 55.710 55.710 55.765 -0.055 RESID 103 (Y): CB 41.660 41.660 41.874 -0.214 RESID 103 (Y): H 9.263 9.263 8.931 0.331 RESID 104 (P): HA 5.028 5.028 5.276 -0.248 RESID 104 (P): C 175.500 175.500 175.829 -0.329 RESID 104 (P): CA 63.860 63.860 62.711 1.149 RESID 104 (P): CB 32.600 32.600 32.586 0.014 RESID 105 (A): N 124.530 124.530 122.055 2.475 RESID 105 (A): HA 4.798 4.798 4.010 0.788 RESID 105 (A): C 174.470 174.470 174.689 -0.219 RESID 105 (A): CA 50.880 50.880 50.725 0.155 RESID 105 (A): CB 23.400 23.400 22.495 0.904 RESID 105 (A): H 9.121 9.121 8.813 0.308 RESID 106 (K): N 117.940 117.940 121.461 -3.521 RESID 106 (K): HA 5.217 5.217 4.647 0.570 RESID 106 (K): C 176.420 176.420 175.940 0.480 RESID 106 (K): CA 54.000 54.000 55.617 -1.617 RESID 106 (K): CB 36.080 36.080 34.198 1.882 RESID 106 (K): H 8.064 8.064 8.325 -0.261 RESID 107 (V): N 123.950 123.950 126.725 -2.775 RESID 107 (V): HA 3.956 3.956 4.145 -0.189 RESID 107 (V): C 177.040 177.040 176.541 0.499 RESID 107 (V): CA 64.060 64.060 63.890 0.170 RESID 107 (V): CB 31.930 31.930 31.752 0.178 RESID 107 (V): H 8.264 8.264 8.819 -0.555 RESID 108 (T): N 121.600 121.600 119.746 1.854 RESID 108 (T): HA 4.680 4.680 4.518 0.162 RESID 108 (T): C 175.270 175.270 174.641 0.629 RESID 108 (T): CA 62.180 62.180 61.733 0.447 RESID 108 (T): CB 68.940 68.940 70.171 -1.230 RESID 108 (T): H 9.633 9.633 8.794 0.839 RESID 109 (A): N 123.390 123.390 123.474 -0.084 RESID 109 (A): HA 4.439 4.439 4.617 -0.178 RESID 109 (A): C 174.910 174.910 174.910 0.000 RESID 109 (A): CA 53.410 53.410 51.766 1.644 RESID 109 (A): CB 22.215 22.215 21.294 0.921 RESID 109 (A): H 8.058 8.058 7.888 0.170 RESID 110 (V): N 123.310 123.310 118.789 4.521 RESID 110 (V): HA 4.100 4.100 4.148 -0.048 RESID 110 (V): C 175.510 175.510 174.403 1.107 RESID 110 (V): CA 62.680 62.680 61.020 1.660 RESID 110 (V): CB 32.730 32.730 35.273 -2.543 RESID 110 (V): H 8.541 8.541 8.241 0.300 RESID 111 (N): N 123.230 123.230 123.865 -0.635 RESID 111 (N): HA 4.937 4.937 4.963 -0.026 RESID 111 (N): CA 53.095 53.095 52.110 0.985 RESID 111 (N): CB 39.550 39.550 40.357 -0.807 RESID 111 (N): H 7.957 7.957 8.625 -0.668 RESID 112 (K): HA 4.184 4.184 3.890 0.294 RESID 112 (K): C 176.120 176.120 177.175 -1.055 RESID 112 (K): CA 58.310 58.310 58.671 -0.361 RESID 112 (K): CB 31.910 31.910 32.389 -0.479 RESID 113 (D): N 117.410 117.410 116.659 0.751 RESID 113 (D): HA 4.532 4.532 4.418 0.114 RESID 113 (D): C 177.040 177.040 177.016 0.024 RESID 113 (D): CA 52.887 52.887 55.172 -2.285 RESID 113 (D): CB 39.990 39.990 41.073 -1.083 RESID 113 (D): H 7.867 7.867 8.076 -0.209 RESID 114 (G): N 107.300 107.300 105.687 1.613 RESID 114 (G): C 174.640 174.640 173.302 1.338 RESID 114 (G): CA 45.790 45.790 44.857 0.933 RESID 114 (G): H 7.944 7.944 8.026 -0.082 RESID 115 (T): N 108.940 108.940 111.754 -2.814 RESID 115 (T): HA 4.824 4.824 5.362 -0.538 RESID 115 (T): C 173.650 173.650 172.224 1.426 RESID 115 (T): CA 60.640 60.640 59.802 0.838 RESID 115 (T): CB 72.740 72.740 72.221 0.519 RESID 115 (T): H 7.381 7.381 7.852 -0.471 RESID 116 (Y): N 116.170 116.170 117.776 -1.606 RESID 116 (Y): HA 5.175 5.175 4.957 0.218 RESID 116 (Y): C 175.890 175.890 174.311 1.579 RESID 116 (Y): CA 57.010 57.010 57.416 -0.406 RESID 116 (Y): CB 42.170 42.170 43.874 -1.704 RESID 116 (Y): H 9.058 9.058 9.367 -0.309 RESID 117 (T): N 120.780 120.780 118.577 2.203 RESID 117 (T): HA 5.116 5.116 5.335 -0.219 RESID 117 (T): C 173.990 173.990 173.514 0.476 RESID 117 (T): CA 63.060 63.060 61.294 1.766 RESID 117 (T): CB 69.255 69.255 70.684 -1.429 RESID 117 (T): H 9.035 9.035 8.932 0.103 RESID 118 (V): N 120.000 120.000 120.161 -0.161 RESID 118 (V): HA 5.249 5.249 5.042 0.207 RESID 118 (V): C 172.390 172.390 173.088 -0.698 RESID 118 (V): CA 57.740 57.740 59.529 -1.789 RESID 118 (V): CB 34.930 34.930 35.724 -0.794 RESID 118 (V): H 9.183 9.183 8.999 0.184 RESID 119 (K): N 121.000 121.000 121.995 -0.995 RESID 119 (K): HA 5.062 5.062 5.005 0.057 RESID 119 (K): C 178.050 178.050 175.049 3.001 RESID 119 (K): CA 54.210 54.210 54.239 -0.029 RESID 119 (K): CB 34.920 34.920 35.670 -0.750 RESID 119 (K): H 8.802 8.802 8.695 0.107 RESID 120 (F): N 127.480 127.480 125.507 1.973 RESID 120 (F): HA 4.746 4.746 4.226 0.520 RESID 120 (F): C 178.110 178.110 176.944 1.166 RESID 120 (F): CA 59.610 59.610 57.349 2.260 RESID 120 (F): CB 42.040 42.040 39.690 2.350 RESID 120 (F): H 9.634 9.634 8.982 0.652 RESID 121 (Y): N 119.600 119.600 122.290 -2.690 RESID 121 (Y): HA 4.404 4.404 4.200 0.204 RESID 121 (Y): C 174.890 174.890 176.803 -1.913 RESID 121 (Y): CA 59.912 59.912 60.900 -0.988 RESID 121 (Y): CB 37.440 37.440 38.033 -0.593 RESID 121 (Y): H 8.679 8.679 8.166 0.513 RESID 122 (D): N 117.780 117.780 117.723 0.057 RESID 122 (D): HA 4.313 4.313 4.492 -0.179 RESID 122 (D): C 176.810 176.810 177.490 -0.680 RESID 122 (D): CA 52.670 52.670 55.154 -2.484 RESID 122 (D): CB 38.710 38.710 41.120 -2.410 RESID 122 (D): H 7.128 7.128 8.135 -1.007 RESID 123 (G): N 108.200 108.200 106.534 1.666 RESID 123 (G): C 173.670 173.670 174.164 -0.494 RESID 123 (G): CA 45.250 45.250 44.505 0.744 RESID 123 (G): H 8.242 8.242 8.011 0.231 RESID 124 (V): N 121.320 121.320 121.268 0.052 RESID 124 (V): HA 3.843 3.843 4.064 -0.221 RESID 124 (V): C 174.610 174.610 175.038 -0.428 RESID 124 (V): CA 63.970 63.970 63.230 0.740 RESID 124 (V): CB 32.240 32.240 32.802 -0.562 RESID 124 (V): H 6.877 6.877 7.807 -0.930 RESID 125 (V): N 129.030 129.030 124.494 4.536 RESID 125 (V): HA 5.269 5.269 5.019 0.250 RESID 125 (V): C 176.640 176.640 175.084 1.556 RESID 125 (V): CA 61.080 61.080 61.008 0.072 RESID 125 (V): CB 33.420 33.420 34.843 -1.423 RESID 125 (V): H 8.529 8.529 8.405 0.124 RESID 126 (Q): N 125.880 125.880 124.512 1.368 RESID 126 (Q): HA 4.837 4.837 4.891 -0.054 RESID 126 (Q): C 173.960 173.960 174.156 -0.196 RESID 126 (Q): CA 54.640 54.640 54.471 0.169 RESID 126 (Q): CB 34.680 34.680 32.501 2.179 RESID 126 (Q): H 8.989 8.989 9.047 -0.058 RESID 127 (T): N 121.970 121.970 119.141 2.829 RESID 127 (T): HA 5.347 5.347 5.352 -0.005 RESID 127 (T): C 174.500 174.500 174.197 0.303 RESID 127 (T): CA 62.730 62.730 61.443 1.288 RESID 127 (T): CB 69.540 69.540 69.764 -0.224 RESID 127 (T): H 8.912 8.912 8.546 0.366 RESID 128 (V): N 121.810 121.810 120.611 1.199 RESID 128 (V): HA 5.002 5.002 5.054 -0.052 RESID 128 (V): C 174.840 174.840 174.113 0.727 RESID 128 (V): CA 59.050 59.050 59.343 -0.293 RESID 128 (V): CB 35.840 35.840 35.424 0.416 RESID 128 (V): H 9.513 9.513 9.282 0.231 RESID 129 (K): N 121.050 121.050 118.791 2.259 RESID 129 (K): HA 4.436 4.436 4.968 -0.532 RESID 129 (K): C 178.110 178.110 178.177 -0.067 RESID 129 (K): CA 57.110 57.110 54.926 2.183 RESID 129 (K): CB 34.170 34.170 34.306 -0.136 RESID 129 (K): H 9.021 9.021 8.775 0.246 RESID 130 (H): N 119.600 119.600 120.829 -1.229 RESID 130 (H): HA 4.476 4.476 4.436 0.040 RESID 130 (H): C 176.820 176.820 177.623 -0.803 RESID 130 (H): CA 60.350 60.350 59.477 0.872 RESID 130 (H): CB 30.460 30.460 30.235 0.225 RESID 130 (H): H 8.679 8.679 8.732 -0.053 RESID 131 (I): N 109.320 109.320 112.933 -3.613 RESID 131 (I): HA 4.260 4.260 3.702 0.558 RESID 131 (I): C 176.350 176.350 175.466 0.884 RESID 131 (I): CA 62.710 62.710 62.463 0.247 RESID 131 (I): CB 38.060 38.060 36.764 1.296 RESID 131 (I): H 6.790 6.790 8.217 -1.427 RESID 132 (H): N 121.710 121.710 115.420 6.290 RESID 132 (H): HA 4.972 4.972 4.826 0.146 RESID 132 (H): C 172.680 172.680 173.993 -1.313 RESID 132 (H): CA 55.110 55.110 55.727 -0.617 RESID 132 (H): CB 31.830 31.830 31.742 0.088 RESID 132 (H): H 8.064 8.064 7.711 0.353 RESID 133 (V): N 118.360 118.360 117.470 0.890 RESID 133 (V): HA 5.004 5.004 5.163 -0.159 RESID 133 (V): C 173.990 173.990 174.144 -0.154 RESID 133 (V): CA 61.300 61.300 60.595 0.705 RESID 133 (V): CB 34.050 34.050 34.853 -0.803 RESID 133 (V): H 7.614 7.614 7.463 0.151 RESID 134 (K): N 123.720 123.720 120.764 2.956 RESID 134 (K): HA 4.820 4.820 4.687 0.133 RESID 134 (K): C 173.820 173.820 174.315 -0.495 RESID 134 (K): CA 54.220 54.220 53.675 0.545 RESID 134 (K): CB 36.630 36.630 35.648 0.982 RESID 134 (K): H 9.207 9.207 8.883 0.324 RESID 135 (A): N 121.610 121.610 121.140 0.470 RESID 135 (A): HA 4.436 4.436 3.839 0.597 RESID 135 (A): C 177.670 177.670 177.169 0.501 RESID 135 (A): CA 52.200 52.200 52.267 -0.066 RESID 135 (A): CB 19.110 19.110 18.910 0.200 RESID 135 (A): H 8.560 8.560 8.366 0.194 RESID 136 (F): N 120.080 120.080 118.708 1.372 RESID 136 (F): HA 4.263 4.263 4.025 0.238 RESID 136 (F): C 175.380 175.380 176.098 -0.718 RESID 136 (F): CA 58.860 58.860 59.238 -0.378 RESID 136 (F): CB 40.150 40.150 39.122 1.028 RESID 136 (F): H 8.680 8.680 7.586 1.094 RESID 137 (S): N 117.820 117.820 114.421 3.399 RESID 137 (S): HA 4.367 4.367 4.170 0.197 RESID 137 (S): CA 57.350 57.350 58.682 -1.332 RESID 137 (S): CB 64.220 64.220 63.491 0.729 RESID 137 (S): H 7.298 7.298 7.364 -0.066 RESID 138 (K): HA 4.178 4.178 3.697 0.481 RESID 138 (K): C 176.260 176.260 177.586 -1.326 RESID 138 (K): CA 56.740 56.740 59.579 -2.839 RESID 138 (K): CB 32.800 32.800 32.427 0.373 RESID 139 (D): N 120.500 120.500 116.832 3.668 RESID 139 (D): HA 4.525 4.525 4.408 0.117 RESID 139 (D): CA 54.640 54.640 55.726 -1.086 RESID 139 (D): CB 40.980 40.980 41.292 -0.312 RESID 139 (D): H 8.245 8.245 8.455 -0.210 RESID 140 (Q): N 120.290 120.290 116.040 4.250 RESID 140 (Q): HA 4.247 4.247 4.500 -0.253 RESID 140 (Q): CA 56.060 56.060 54.956 1.104 RESID 140 (Q): CB 29.390 29.390 32.332 -2.942 RESID 140 (Q): H 8.212 8.212 8.194 0.018 RESID 141 (N): N 121.710 121.710 118.719 2.991 RESID 141 (N): HA 4.721 4.721 4.774 -0.053 RESID 141 (N): CA 53.079 53.079 53.887 -0.808 RESID 141 (N): CB 38.910 38.910 39.747 -0.837 RESID 141 (N): H 8.064 8.064 8.684 -0.620 RESID 142 (I): N 120.890 120.890 121.116 -0.226 RESID 142 (I): HA 4.172 4.172 4.356 -0.184 RESID 142 (I): C 176.330 176.330 174.439 1.891 RESID 142 (I): CA 61.350 61.350 61.036 0.314 RESID 142 (I): CB 38.575 38.575 37.788 0.788 RESID 142 (I): H 8.010 8.010 8.998 -0.988 RESID 143 (V): N 123.520 123.520 120.093 3.427 RESID 143 (V): HA 4.108 4.108 4.394 -0.286 RESID 143 (V): C 176.740 176.740 177.087 -0.347 RESID 143 (V): CA 62.710 62.710 64.203 -1.492 RESID 143 (V): CB 32.570 32.570 34.711 -2.141 RESID 143 (V): H 8.157 8.157 8.864 -0.707 RESID 144 (G): N 112.060 112.060 109.508 2.552 RESID 144 (G): C 173.940 173.940 173.666 0.274 RESID 144 (G): CA 45.480 45.480 46.357 -0.877 RESID 144 (G): H 8.408 8.408 8.120 0.288 RESID 145 (N): N 118.830 118.830 118.011 0.819 RESID 145 (N): HA 4.716 4.716 4.675 0.041 RESID 145 (N): C 175.220 175.220 173.368 1.852 RESID 145 (N): CA 53.160 53.160 52.301 0.859 RESID 145 (N): CB 39.000 39.000 38.901 0.099 RESID 145 (N): H 8.305 8.305 8.357 -0.052 RESID 146 (A): N 124.400 124.400 123.690 0.710 RESID 146 (A): HA 4.340 4.340 4.224 0.116 RESID 146 (A): C 177.870 177.870 177.385 0.485 RESID 146 (A): CA 53.020 53.020 53.079 -0.059 RESID 146 (A): CB 19.090 19.090 19.167 -0.077 RESID 146 (A): H 8.341 8.341 8.375 -0.034 RESID 364 (A): N 124.540 124.540 125.467 -0.927 RESID 364 (A): HA 4.264 4.264 4.599 -0.335 RESID 364 (A): CA 52.655 52.655 51.999 0.656 RESID 364 (A): CB 19.130 19.130 20.704 -1.574 RESID 364 (A): H 8.267 8.267 8.560 -0.293 RESID 365 (H): HA 4.824 4.824 4.354 0.470 RESID 365 (H): H 8.447 8.447 7.843 0.604 RESID 366 (S): N 117.450 117.450 114.326 3.124 RESID 366 (S): HA 4.460 4.460 4.642 -0.182 RESID 366 (S): CA 58.330 58.330 57.313 1.017 RESID 366 (S): CB 64.030 64.030 66.110 -2.080 RESID 366 (S): H 8.287 8.287 7.983 0.304 RESID 367 (S): N 117.450 117.450 115.457 1.993 RESID 367 (S): HA 4.460 4.460 4.488 -0.028 RESID 367 (S): CA 58.330 58.330 58.911 -0.581 RESID 367 (S): CB 64.030 64.030 63.148 0.882 RESID 367 (S): H 8.287 8.287 8.459 -0.172 RESID 372 (K): N 123.390 123.390 125.321 -1.931 RESID 372 (K): HA 4.348 4.348 4.271 0.077 RESID 372 (K): CA 56.640 56.640 55.976 0.664 RESID 372 (K): CB 33.150 33.150 32.255 0.895 RESID 372 (K): H 8.416 8.416 8.213 0.203 RESID 373 (K): N 123.390 123.390 120.415 2.975 RESID 373 (K): HA 4.348 4.348 4.016 0.332 RESID 373 (K): CA 56.286 56.286 56.455 -0.169 RESID 373 (K): CB 33.150 33.150 32.717 0.433 RESID 373 (K): H 8.416 8.416 7.816 0.600 N HA C CA CB H RESID 86 (E): 1.163 -0.299 0.618 2.205 1.678 0.050 RESID 87 (F): -1.992 0.476 -0.974 -2.551 1.678 0.198 RESID 88 (Q): -3.956 -0.001 0.584 -0.304 -0.487 0.735 RESID 89 (I): -1.808 -0.235 0.694 -0.276 0.036 -0.058 RESID 90 (N): 0.113 -0.104 -0.095 0.875 0.172 0.168 RESID 91 (E): 4.256 -0.410 1.137 3.299 -1.341 0.349 RESID 92 (Q): 4.449 -0.310 -1.400 0.393 -0.729 -0.110 RESID 93 (V): 6.333 0.255 0.739 -0.299 0.617 -0.010 RESID 94 (L): -2.170 -0.187 -0.099 0.278 1.426 0.001 RESID 95 (A): -3.937 0.342 -0.522 -0.280 0.370 -0.072 RESID 96 (S): -1.980 -0.179 0.798 -2.430 0.061 -0.435 RESID 97 (W): -3.251 0.174 -0.193 -1.455 -0.803 -0.158 RESID 98 (S): -0.859 -0.045 -1.699 -1.190 -0.658 -1.902 RESID 99 (D): 1.553 0.198 -0.438 -2.510 -1.163 0.272 RESID 100 (S): 0.841 -0.556 -0.725 1.505 -2.242 -0.253 RESID 101 (R): 0.103 0.103 -0.583 0.459 0.345 0.043 RESID 102 (F): -1.168 0.436 0.505 -1.868 2.534 0.740 RESID 103 (Y): -2.433 0.161 ----- -0.055 -0.214 0.331 RESID 104 (P): ----- -0.248 -0.329 1.149 0.014 ----- RESID 105 (A): 2.475 0.788 -0.219 0.155 0.904 0.308 RESID 106 (K): -3.521 0.570 0.480 -1.617 1.882 -0.261 RESID 107 (V): -2.775 -0.189 0.499 0.170 0.178 -0.555 RESID 108 (T): 1.854 0.162 0.629 0.447 -1.230 0.839 RESID 109 (A): -0.084 -0.178 0.000 1.644 0.921 0.170 RESID 110 (V): 4.521 -0.048 1.107 1.660 -2.543 0.300 RESID 111 (N): -0.635 -0.026 ----- 0.985 -0.807 -0.668 RESID 112 (K): ----- 0.294 -1.055 -0.361 -0.479 ----- RESID 113 (D): 0.751 0.114 0.024 -2.285 -1.083 -0.209 RESID 114 (G): 1.613 ----- 1.338 0.933 ----- -0.082 RESID 115 (T): -2.814 -0.538 1.426 0.838 0.519 -0.471 RESID 116 (Y): -1.606 0.218 1.579 -0.406 -1.704 -0.309 RESID 117 (T): 2.203 -0.219 0.476 1.766 -1.429 0.103 RESID 118 (V): -0.161 0.207 -0.698 -1.789 -0.794 0.184 RESID 119 (K): -0.995 0.057 3.001 -0.029 -0.750 0.107 RESID 120 (F): 1.973 0.520 1.166 2.260 2.350 0.652 RESID 121 (Y): -2.690 0.204 -1.913 -0.988 -0.593 0.513 RESID 122 (D): 0.057 -0.179 -0.680 -2.484 -2.410 -1.007 RESID 123 (G): 1.666 ----- -0.494 0.744 ----- 0.231 RESID 124 (V): 0.052 -0.221 -0.428 0.740 -0.562 -0.930 RESID 125 (V): 4.536 0.250 1.556 0.072 -1.423 0.124 RESID 126 (Q): 1.368 -0.054 -0.196 0.169 2.179 -0.058 RESID 127 (T): 2.829 -0.005 0.303 1.288 -0.224 0.366 RESID 128 (V): 1.199 -0.052 0.727 -0.293 0.416 0.231 RESID 129 (K): 2.259 -0.532 -0.067 2.183 -0.136 0.246 RESID 130 (H): -1.229 0.040 -0.803 0.872 0.225 -0.053 RESID 131 (I): -3.613 0.558 0.884 0.247 1.296 -1.427 RESID 132 (H): 6.290 0.146 -1.313 -0.617 0.088 0.353 RESID 133 (V): 0.890 -0.159 -0.154 0.705 -0.803 0.151 RESID 134 (K): 2.956 0.133 -0.495 0.545 0.982 0.324 RESID 135 (A): 0.470 0.597 0.501 -0.066 0.200 0.194 RESID 136 (F): 1.372 0.238 -0.718 -0.378 1.028 1.094 RESID 137 (S): 3.399 0.197 ----- -1.332 0.729 -0.066 RESID 138 (K): ----- 0.481 -1.326 -2.839 0.373 ----- RESID 139 (D): 3.668 0.117 ----- -1.086 -0.312 -0.210 RESID 140 (Q): 4.250 -0.253 ----- 1.104 -2.942 0.018 RESID 141 (N): 2.991 -0.053 ----- -0.808 -0.837 -0.620 RESID 142 (I): -0.226 -0.184 1.891 0.314 0.788 -0.988 RESID 143 (V): 3.427 -0.286 -0.347 -1.492 -2.141 -0.707 RESID 144 (G): 2.552 ----- 0.274 -0.877 ----- 0.288 RESID 145 (N): 0.819 0.041 1.852 0.859 0.099 -0.052 RESID 146 (A): 0.710 0.116 0.485 -0.059 -0.077 -0.034 RESID 364 (A): -0.927 -0.335 ----- 0.656 -1.574 -0.293 RESID 365 (H): ----- 0.470 ----- ----- ----- 0.604 RESID 366 (S): 3.124 -0.182 ----- 1.017 -2.080 0.304 RESID 367 (S): 1.993 -0.028 ----- -0.581 0.882 -0.172 RESID 372 (K): -1.931 0.077 ----- 0.664 0.895 0.203 RESID 373 (K): 2.975 0.332 ----- -0.169 0.433 0.600 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 63 Average Difference: -0.687 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 71 Average Difference: -0.059 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 56 Average Difference: -0.140 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 67 Average Difference: 0.004 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 64 Average Difference: 0.129 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 64 Average Difference: 0.012 +/- 0.518 ppm