For BMRB entry 25241: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.412 -0.142 RESID 98 (A): CA 52.680 52.680 51.706 0.974 RESID 98 (A): CB 19.140 19.140 19.486 -0.346 RESID 99 (V): HA 4.090 4.090 4.169 -0.079 RESID 99 (V): CA 62.090 62.090 62.079 0.011 RESID 99 (V): CB 32.910 32.910 32.994 -0.084 RESID 100 (S): HA 4.440 4.440 4.485 -0.045 RESID 100 (S): CA 58.220 58.220 57.574 0.646 RESID 100 (S): CB 63.900 63.900 64.693 -0.793 RESID 101 (H): HA 4.320 4.320 4.439 -0.119 RESID 101 (H): CA 59.360 59.360 58.175 1.185 RESID 101 (H): CB 30.560 30.560 29.930 0.630 RESID 102 (A): HA 4.290 4.290 4.125 0.165 RESID 102 (A): CA 52.270 52.270 54.900 -2.630 RESID 102 (A): CB 19.120 19.120 18.269 0.851 RESID 103 (M): HA 4.290 4.290 4.050 0.240 RESID 103 (M): CA 57.500 57.500 59.130 -1.629 RESID 103 (M): CB 32.270 32.270 32.141 0.129 RESID 104 (L): HA 3.990 3.990 3.966 0.024 RESID 104 (L): CA 58.660 58.660 57.554 1.105 RESID 104 (L): CB 41.730 41.730 41.218 0.512 RESID 105 (A): HA 4.070 4.070 3.995 0.075 RESID 105 (A): CA 55.050 55.050 54.881 0.169 RESID 105 (A): CB 17.860 17.860 18.284 -0.424 RESID 106 (T): HA 3.870 3.870 4.141 -0.271 RESID 106 (T): C 176.470 176.470 176.915 -0.445 RESID 106 (T): CA 66.390 66.390 66.259 0.131 RESID 106 (T): CB 68.680 68.680 68.394 0.286 RESID 107 (R): N 120.110 120.110 119.648 0.462 RESID 107 (R): HA 4.000 4.000 4.062 -0.062 RESID 107 (R): C 178.780 178.780 178.671 0.109 RESID 107 (R): CA 57.640 57.640 58.598 -0.958 RESID 107 (R): CB 29.310 29.310 29.354 -0.044 RESID 107 (R): H 8.110 8.110 7.740 0.370 RESID 108 (E): N 124.150 124.150 120.265 3.885 RESID 108 (E): HA 2.170 2.170 3.142 -0.972 RESID 108 (E): C 177.220 177.220 178.618 -1.398 RESID 108 (E): CA 59.130 59.130 59.264 -0.133 RESID 108 (E): CB 29.670 29.670 29.162 0.508 RESID 108 (E): H 8.330 8.330 7.977 0.353 RESID 109 (Q): N 117.750 117.750 118.276 -0.526 RESID 109 (Q): HA 3.860 3.860 3.883 -0.023 RESID 109 (Q): C 179.570 179.570 178.729 0.841 RESID 109 (Q): CA 58.840 58.840 58.981 -0.141 RESID 109 (Q): CB 28.060 28.060 28.712 -0.652 RESID 109 (Q): H 7.670 7.670 7.916 -0.246 RESID 110 (E): N 118.560 118.560 119.688 -1.128 RESID 110 (E): HA 3.790 3.790 3.924 -0.134 RESID 110 (E): C 178.860 178.860 178.778 0.082 RESID 110 (E): CA 59.060 59.060 59.159 -0.099 RESID 110 (E): CB 29.560 29.560 29.345 0.215 RESID 110 (E): H 7.820 7.820 7.729 0.091 RESID 111 (A): N 122.870 122.870 122.007 0.863 RESID 111 (A): HA 3.780 3.780 3.920 -0.140 RESID 111 (A): C 179.250 179.250 179.017 0.233 RESID 111 (A): CA 54.770 54.770 54.812 -0.042 RESID 111 (A): CB 16.870 16.870 18.432 -1.562 RESID 111 (A): H 7.740 7.740 7.670 0.070 RESID 112 (N): N 114.500 114.500 115.035 -0.535 RESID 112 (N): HA 4.530 4.530 4.268 0.262 RESID 112 (N): C 176.280 176.280 177.383 -1.103 RESID 112 (N): CA 53.360 53.360 55.875 -2.515 RESID 112 (N): CB 37.970 37.970 38.324 -0.354 RESID 112 (N): H 7.910 7.910 7.925 -0.015 RESID 113 (K): N 120.590 120.590 119.194 1.396 RESID 113 (K): HA 4.020 4.020 4.033 -0.013 RESID 113 (K): C 176.340 176.340 176.712 -0.372 RESID 113 (K): CA 58.090 58.090 58.395 -0.305 RESID 113 (K): CB 32.620 32.620 33.009 -0.389 RESID 113 (K): H 7.500 7.500 7.641 -0.141 RESID 114 (D): N 116.100 116.100 118.521 -2.421 RESID 114 (D): HA 4.840 4.840 4.794 0.046 RESID 114 (D): C 176.000 176.000 175.081 0.919 RESID 114 (D): CA 52.600 52.600 53.085 -0.485 RESID 114 (D): CB 40.470 40.470 41.132 -0.662 RESID 114 (D): H 6.850 6.850 7.860 -1.010 RESID 115 (L): N 123.860 123.860 124.209 -0.349 RESID 115 (L): HA 4.070 4.070 4.545 -0.475 RESID 115 (L): C 176.310 176.310 177.576 -1.266 RESID 115 (L): CA 57.060 57.060 55.258 1.802 RESID 115 (L): CB 41.640 41.640 42.505 -0.865 RESID 115 (L): H 8.430 8.430 8.707 -0.277 RESID 116 (T): N 103.540 103.540 108.376 -4.836 RESID 116 (T): HA 4.350 4.350 4.346 0.004 RESID 116 (T): C 174.280 174.280 174.945 -0.665 RESID 116 (T): CA 61.720 61.720 62.475 -0.755 RESID 116 (T): CB 69.100 69.100 68.788 0.312 RESID 116 (T): H 7.910 7.910 8.122 -0.212 RESID 117 (S): N 116.860 116.860 117.624 -0.764 RESID 117 (S): HA 5.080 5.080 4.927 0.153 RESID 117 (S): CA 52.970 52.970 54.690 -1.720 RESID 117 (S): CB 63.040 63.040 63.833 -0.793 RESID 117 (S): H 7.230 7.230 7.621 -0.391 RESID 118 (P): HA 4.090 4.090 4.214 -0.124 RESID 118 (P): CA 64.550 64.550 65.170 -0.620 RESID 118 (P): CB 31.750 31.750 31.901 -0.151 RESID 119 (D): HA 4.220 4.220 4.333 -0.113 RESID 119 (D): CA 56.940 56.940 57.467 -0.527 RESID 119 (D): CB 40.060 40.060 39.907 0.153 RESID 120 (A): HA 4.040 4.040 3.927 0.113 RESID 120 (A): C 180.430 180.430 179.718 0.712 RESID 120 (A): CA 54.430 54.430 55.045 -0.615 RESID 120 (A): CB 18.050 18.050 18.539 -0.489 RESID 121 (Q): N 116.200 116.200 117.997 -1.797 RESID 121 (Q): HA 3.850 3.850 4.014 -0.164 RESID 121 (Q): C 176.830 176.830 178.726 -1.896 RESID 121 (Q): CA 56.780 56.780 58.247 -1.467 RESID 121 (Q): CB 25.600 25.600 28.029 -2.429 RESID 121 (Q): H 7.220 7.220 7.906 -0.686 RESID 122 (A): N 120.300 120.300 122.852 -2.552 RESID 122 (A): HA 3.850 3.850 4.351 -0.501 RESID 122 (A): C 179.170 179.170 179.651 -0.481 RESID 122 (A): CA 55.420 55.420 55.243 0.177 RESID 122 (A): CB 18.050 18.050 18.405 -0.355 RESID 122 (A): H 8.430 8.430 8.373 0.057 RESID 123 (A): N 117.590 117.590 121.607 -4.017 RESID 123 (A): HA 3.980 3.980 4.137 -0.157 RESID 123 (A): C 180.410 180.410 179.390 1.020 RESID 123 (A): CA 54.970 54.970 55.050 -0.080 RESID 123 (A): CB 18.030 18.030 18.295 -0.265 RESID 123 (A): H 7.630 7.630 7.757 -0.127 RESID 124 (F): N 118.510 118.510 120.173 -1.663 RESID 124 (F): HA 4.630 4.630 4.080 0.550 RESID 124 (F): C 176.900 176.900 177.315 -0.415 RESID 124 (F): CA 57.840 57.840 60.705 -2.865 RESID 124 (F): CB 38.720 38.720 38.780 -0.060 RESID 124 (F): H 7.100 7.100 7.825 -0.725 RESID 125 (Y): N 118.670 118.670 118.177 0.493 RESID 125 (Y): HA 4.250 4.250 3.817 0.433 RESID 125 (Y): C 178.370 178.370 178.146 0.224 RESID 125 (Y): CA 57.920 57.920 62.416 -4.497 RESID 125 (Y): CB 37.580 37.580 37.857 -0.277 RESID 125 (Y): H 9.030 9.030 8.388 0.642 RESID 126 (K): N 117.050 117.050 119.243 -2.193 RESID 126 (K): HA 3.870 3.870 3.946 -0.076 RESID 126 (K): C 179.030 179.030 178.855 0.175 RESID 126 (K): CA 60.560 60.560 60.133 0.427 RESID 126 (K): CB 32.770 32.770 32.364 0.406 RESID 126 (K): H 8.630 8.630 7.846 0.784 RESID 127 (L): N 119.510 119.510 120.028 -0.518 RESID 127 (L): HA 4.230 4.230 4.050 0.180 RESID 127 (L): C 180.090 180.090 179.428 0.662 RESID 127 (L): CA 57.190 57.190 57.840 -0.650 RESID 127 (L): CB 41.890 41.890 41.772 0.118 RESID 127 (L): H 7.050 7.050 7.911 -0.861 RESID 128 (L): N 122.840 122.840 119.084 3.756 RESID 128 (L): HA 3.840 3.840 3.773 0.067 RESID 128 (L): C 179.900 179.900 179.144 0.756 RESID 128 (L): CA 58.340 58.340 57.925 0.415 RESID 128 (L): CB 41.980 41.980 41.477 0.503 RESID 128 (L): H 8.530 8.530 7.633 0.897 RESID 129 (L): N 119.210 119.210 119.053 0.157 RESID 129 (L): HA 3.820 3.820 3.884 -0.064 RESID 129 (L): C 180.680 180.680 179.633 1.047 RESID 129 (L): CA 58.370 58.370 58.070 0.300 RESID 129 (L): CB 40.870 40.870 41.650 -0.780 RESID 129 (L): H 8.300 8.300 7.700 0.600 RESID 130 (Q): N 121.110 121.110 118.738 2.372 RESID 130 (Q): HA 4.040 4.040 4.030 0.010 RESID 130 (Q): C 177.160 177.160 177.874 -0.714 RESID 130 (Q): CA 58.580 58.580 58.546 0.034 RESID 130 (Q): CB 28.870 28.870 28.789 0.081 RESID 130 (Q): H 8.040 8.040 8.007 0.033 RESID 131 (S): N 112.190 112.190 112.987 -0.797 RESID 131 (S): HA 4.370 4.370 4.622 -0.252 RESID 131 (S): C 171.790 171.790 173.625 -1.835 RESID 131 (S): CA 58.070 58.070 58.603 -0.533 RESID 131 (S): CB 63.830 63.830 63.300 0.531 RESID 131 (S): H 7.550 7.550 7.919 -0.369 RESID 132 (N): N 112.660 112.660 115.760 -3.100 RESID 132 (N): HA 4.180 4.180 4.350 -0.170 RESID 132 (N): C 173.080 173.080 174.228 -1.148 RESID 132 (N): CA 53.930 53.930 54.478 -0.548 RESID 132 (N): CB 36.330 36.330 36.621 -0.291 RESID 132 (N): H 7.640 7.640 7.811 -0.171 RESID 133 (Y): N 114.580 114.580 117.394 -2.814 RESID 133 (Y): HA 5.180 5.180 4.768 0.412 RESID 133 (Y): CA 54.800 54.800 56.110 -1.310 RESID 133 (Y): CB 38.990 38.990 37.547 1.443 RESID 133 (Y): H 8.300 8.300 8.213 0.087 RESID 134 (P): HA 4.020 4.020 4.155 -0.135 RESID 134 (P): CA 65.560 65.560 65.941 -0.381 RESID 134 (P): CB 31.810 31.810 31.990 -0.180 RESID 135 (Q): HA 3.860 3.860 4.136 -0.276 RESID 135 (Q): C 177.590 177.590 178.466 -0.876 RESID 135 (Q): CA 58.740 58.740 59.188 -0.448 RESID 135 (Q): CB 26.860 26.860 28.355 -1.495 RESID 136 (Y): N 119.770 119.770 119.223 0.547 RESID 136 (Y): HA 4.740 4.740 4.383 0.357 RESID 136 (Y): C 178.360 178.360 178.661 -0.301 RESID 136 (Y): CA 57.800 57.800 60.102 -2.302 RESID 136 (Y): CB 37.610 37.610 38.221 -0.611 RESID 136 (Y): H 7.190 7.190 8.077 -0.887 RESID 137 (V): N 120.150 120.150 119.188 0.962 RESID 137 (V): HA 3.380 3.380 3.669 -0.289 RESID 137 (V): C 176.300 176.300 178.143 -1.843 RESID 137 (V): CA 65.840 65.840 67.010 -1.170 RESID 137 (V): CB 31.210 31.210 31.538 -0.328 RESID 137 (V): H 7.090 7.090 7.582 -0.492 RESID 138 (V): N 116.790 116.790 119.726 -2.936 RESID 138 (V): HA 3.550 3.550 3.930 -0.380 RESID 138 (V): C 176.590 176.590 178.051 -1.461 RESID 138 (V): CA 66.890 66.890 66.693 0.197 RESID 138 (V): CB 32.060 32.060 31.218 0.842 RESID 138 (V): H 7.040 7.040 8.030 -0.990 RESID 139 (S): N 110.510 110.510 115.940 -5.430 RESID 139 (S): HA 4.120 4.120 4.112 0.008 RESID 139 (S): C 177.270 177.270 176.218 1.052 RESID 139 (S): CA 61.080 61.080 61.670 -0.590 RESID 139 (S): CB 62.600 62.600 63.090 -0.490 RESID 139 (S): H 7.810 7.810 7.928 -0.118 RESID 140 (R): N 122.490 122.490 121.239 1.251 RESID 140 (R): HA 4.060 4.060 4.167 -0.107 RESID 140 (R): C 177.250 177.250 179.044 -1.794 RESID 140 (R): CA 60.200 60.200 58.854 1.346 RESID 140 (R): CB 30.130 30.130 30.475 -0.345 RESID 140 (R): H 7.680 7.680 7.730 -0.050 RESID 141 (F): N 119.580 119.580 120.637 -1.057 RESID 141 (F): HA 3.860 3.860 4.382 -0.522 RESID 141 (F): C 177.660 177.660 176.410 1.250 RESID 141 (F): CA 61.640 61.640 60.850 0.790 RESID 141 (F): CB 40.070 40.070 39.008 1.062 RESID 141 (F): H 8.730 8.730 8.302 0.428 RESID 142 (E): N 112.170 112.170 116.436 -4.266 RESID 142 (E): HA 3.950 3.950 4.164 -0.214 RESID 142 (E): C 176.440 176.440 176.795 -0.355 RESID 142 (E): CA 56.150 56.150 57.115 -0.965 RESID 142 (E): CB 29.520 29.520 29.995 -0.475 RESID 142 (E): H 7.390 7.390 7.727 -0.337 RESID 143 (T): N 121.890 121.890 118.665 3.225 RESID 143 (T): HA 4.340 4.340 4.568 -0.228 RESID 143 (T): CA 61.900 61.900 60.625 1.275 RESID 143 (T): CB 69.700 69.700 68.512 1.188 RESID 143 (T): H 7.840 7.840 7.562 0.278 RESID 144 (P): HA 4.170 4.170 4.252 -0.082 RESID 144 (P): CA 63.510 63.510 63.912 -0.402 RESID 144 (P): CB 31.810 31.810 31.979 -0.169 RESID 145 (G): C 173.780 173.780 174.625 -0.845 RESID 145 (G): CA 44.870 44.870 44.964 -0.094 RESID 146 (I): N 120.790 120.790 121.127 -0.337 RESID 146 (I): HA 4.030 4.030 4.094 -0.064 RESID 146 (I): C 176.380 176.380 174.831 1.549 RESID 146 (I): CA 60.980 60.980 60.655 0.325 RESID 146 (I): CB 36.220 36.220 39.513 -3.293 RESID 146 (I): H 7.000 7.000 7.428 -0.428 RESID 147 (A): N 132.190 132.190 128.663 3.527 RESID 147 (A): HA 4.030 4.030 4.290 -0.260 RESID 147 (A): C 175.470 175.470 176.368 -0.898 RESID 147 (A): CA 53.420 53.420 52.594 0.826 RESID 147 (A): CB 20.470 20.470 19.674 0.796 RESID 147 (A): H 8.110 8.110 8.410 -0.300 RESID 148 (S): N 111.100 111.100 114.926 -3.826 RESID 148 (S): HA 4.940 4.940 4.777 0.163 RESID 148 (S): C 172.190 172.190 173.134 -0.944 RESID 148 (S): CA 55.480 55.480 57.460 -1.980 RESID 148 (S): CB 65.360 65.360 64.642 0.718 RESID 148 (S): H 8.150 8.150 8.288 -0.138 RESID 149 (S): N 113.180 113.180 116.919 -3.739 RESID 149 (S): HA 4.950 4.950 5.082 -0.132 RESID 149 (S): CA 56.010 56.010 54.536 1.474 RESID 149 (S): CB 62.720 62.720 64.640 -1.920 RESID 149 (S): H 7.840 7.840 8.178 -0.338 RESID 150 (P): HA 4.290 4.290 4.199 0.091 RESID 150 (P): CA 66.490 66.490 66.063 0.427 RESID 150 (P): CB 31.440 31.440 31.888 -0.448 RESID 151 (E): HA 4.090 4.090 4.271 -0.181 RESID 151 (E): C 179.370 179.370 179.254 0.116 RESID 151 (E): CA 59.680 59.680 59.426 0.254 RESID 151 (E): CB 29.890 29.890 29.342 0.548 RESID 152 (C): N 116.520 116.520 117.995 -1.475 RESID 152 (C): HA 4.240 4.240 3.799 0.441 RESID 152 (C): C 176.560 176.560 176.859 -0.299 RESID 152 (C): CA 65.170 65.170 63.926 1.244 RESID 152 (C): CB 28.360 28.360 27.309 1.051 RESID 152 (C): H 7.710 7.710 7.499 0.211 RESID 153 (M): N 118.160 118.160 119.259 -1.099 RESID 153 (M): HA 3.880 3.880 3.819 0.061 RESID 153 (M): C 177.380 177.380 178.277 -0.897 RESID 153 (M): CA 59.500 59.500 59.737 -0.237 RESID 153 (M): CB 32.780 32.780 32.203 0.577 RESID 153 (M): H 8.490 8.490 8.110 0.380 RESID 154 (E): N 119.660 119.660 119.695 -0.035 RESID 154 (E): HA 3.860 3.860 3.963 -0.103 RESID 154 (E): C 179.260 179.260 179.354 -0.094 RESID 154 (E): CA 59.880 59.880 59.419 0.461 RESID 154 (E): CB 29.780 29.780 29.523 0.257 RESID 154 (E): H 8.150 8.150 7.760 0.390 RESID 155 (L): N 121.910 121.910 120.223 1.687 RESID 155 (L): HA 4.050 4.050 3.993 0.057 RESID 155 (L): C 177.760 177.760 179.115 -1.355 RESID 155 (L): CA 57.790 57.790 57.836 -0.046 RESID 155 (L): CB 41.380 41.380 41.733 -0.353 RESID 155 (L): H 7.580 7.580 7.719 -0.139 RESID 156 (Y): N 121.320 121.320 119.484 1.836 RESID 156 (Y): HA 3.710 3.710 3.905 -0.195 RESID 156 (Y): C 176.130 176.130 177.303 -1.173 RESID 156 (Y): CA 59.650 59.650 60.182 -0.532 RESID 156 (Y): CB 38.370 38.370 37.435 0.935 RESID 156 (Y): H 8.130 8.130 7.884 0.246 RESID 157 (M): N 117.770 117.770 119.724 -1.954 RESID 157 (M): HA 3.430 3.430 3.522 -0.092 RESID 157 (M): C 177.560 177.560 177.904 -0.344 RESID 157 (M): CA 59.590 59.590 59.804 -0.214 RESID 157 (M): CB 32.830 32.830 32.326 0.504 RESID 157 (M): H 8.320 8.320 7.869 0.451 RESID 158 (E): N 119.230 119.230 118.847 0.383 RESID 158 (E): HA 3.930 3.930 4.093 -0.163 RESID 158 (E): C 178.310 178.310 178.925 -0.615 RESID 158 (E): CA 58.880 58.880 59.264 -0.384 RESID 158 (E): CB 28.660 28.660 29.411 -0.751 RESID 158 (E): H 7.560 7.560 7.798 -0.238 RESID 159 (A): N 122.050 122.050 122.252 -0.202 RESID 159 (A): HA 3.620 3.620 4.052 -0.432 RESID 159 (A): C 178.620 178.620 179.662 -1.042 RESID 159 (A): CA 55.600 55.600 55.075 0.525 RESID 159 (A): CB 19.130 19.130 18.281 0.849 RESID 159 (A): H 8.100 8.100 7.635 0.465 RESID 160 (L): N 116.480 116.480 118.600 -2.120 RESID 160 (L): HA 3.490 3.490 3.696 -0.206 RESID 160 (L): C 179.580 179.580 179.321 0.259 RESID 160 (L): CA 57.340 57.340 57.802 -0.462 RESID 160 (L): CB 42.070 42.070 41.249 0.821 RESID 160 (L): H 8.230 8.230 7.732 0.498 RESID 161 (Q): N 117.810 117.810 117.816 -0.006 RESID 161 (Q): HA 3.370 3.370 3.822 -0.452 RESID 161 (Q): C 179.560 179.560 179.011 0.549 RESID 161 (Q): CA 59.160 59.160 59.045 0.115 RESID 161 (Q): CB 28.170 28.170 28.311 -0.141 RESID 161 (Q): H 7.700 7.700 7.824 -0.124 RESID 162 (R): N 118.560 118.560 119.603 -1.043 RESID 162 (R): HA 3.990 3.990 4.052 -0.062 RESID 162 (R): C 178.470 178.470 178.459 0.011 RESID 162 (R): CA 59.020 59.020 58.888 0.132 RESID 162 (R): CB 30.430 30.430 30.239 0.191 RESID 162 (R): H 8.040 8.040 7.683 0.357 RESID 163 (I): N 111.020 111.020 111.710 -0.690 RESID 163 (I): HA 4.430 4.430 4.346 0.084 RESID 163 (I): CA 61.110 61.110 60.611 0.499 RESID 163 (I): CB 37.590 37.590 36.863 0.727 RESID 163 (I): H 7.360 7.360 7.543 -0.183 RESID 164 (G): C 174.840 174.840 174.482 0.358 RESID 164 (G): CA 45.650 45.650 45.359 0.291 RESID 165 (R): N 124.060 124.060 120.765 3.295 RESID 165 (R): HA 4.500 4.500 4.411 0.089 RESID 165 (R): CA 54.740 54.740 54.722 0.018 RESID 165 (R): CB 28.930 28.930 29.088 -0.158 RESID 165 (R): H 8.030 8.030 7.694 0.336 RESID 166 (H): HA 4.310 4.310 4.272 0.038 RESID 166 (H): CA 57.770 57.770 59.594 -1.824 RESID 166 (H): CB 31.680 31.680 29.664 2.016 RESID 167 (S): HA 4.240 4.240 4.140 0.100 RESID 167 (S): CA 61.260 61.260 62.130 -0.870 RESID 167 (S): CB 62.220 62.220 62.726 -0.506 RESID 168 (E): HA 3.990 3.990 4.065 -0.075 RESID 168 (E): CA 59.600 59.600 58.905 0.695 RESID 168 (E): CB 29.840 29.840 29.381 0.459 RESID 169 (A): HA 3.750 3.750 3.687 0.063 RESID 169 (A): C 178.850 178.850 178.874 -0.024 RESID 169 (A): CA 55.080 55.080 55.501 -0.421 RESID 169 (A): CB 18.430 18.430 17.930 0.500 RESID 169 (A): H 7.630 7.630 7.361 0.269 RESID 170 (D): N 118.200 118.200 119.280 -1.080 RESID 170 (D): HA 4.360 4.360 4.253 0.107 RESID 170 (D): C 177.860 177.860 177.822 0.038 RESID 170 (D): CA 56.720 56.720 57.045 -0.325 RESID 170 (D): CB 40.630 40.630 40.726 -0.096 RESID 170 (D): H 8.130 8.130 7.859 0.271 RESID 171 (A): N 122.450 122.450 122.318 0.132 RESID 171 (A): HA 4.090 4.090 4.066 0.024 RESID 171 (A): C 180.200 180.200 179.835 0.365 RESID 171 (A): CA 54.630 54.630 54.941 -0.311 RESID 171 (A): CB 17.960 17.960 18.593 -0.633 RESID 171 (A): H 7.520 7.520 7.499 0.021 RESID 172 (V): N 119.580 119.580 118.509 1.071 RESID 172 (V): HA 3.710 3.710 3.729 -0.019 RESID 172 (V): CA 65.790 65.790 66.330 -0.540 RESID 172 (V): CB 31.480 31.480 31.353 0.127 RESID 172 (V): H 7.620 7.620 7.641 -0.021 RESID 173 (R): HA 3.800 3.800 3.893 -0.093 RESID 173 (R): CA 59.370 59.370 59.981 -0.611 RESID 173 (R): CB 29.730 29.730 29.851 -0.121 RESID 173 (R): H 8.090 8.090 7.852 0.238 RESID 174 (Q): HA 4.040 4.040 4.176 -0.136 RESID 174 (Q): CA 58.120 58.120 58.983 -0.863 RESID 174 (Q): CB 28.840 28.840 28.458 0.382 RESID 175 (N): HA 4.610 4.610 4.400 0.210 RESID 175 (N): CA 54.860 54.860 56.055 -1.195 RESID 175 (N): CB 38.810 38.810 38.301 0.509 RESID 176 (L): HA 4.140 4.140 3.772 0.368 RESID 176 (L): CA 56.680 56.680 57.168 -0.488 RESID 176 (L): CB 42.410 42.410 41.844 0.566 N HA C CA CB H RESID 99 (V): ----- -0.079 ----- 0.011 -0.084 ----- RESID 100 (S): ----- -0.045 ----- 0.646 -0.793 ----- RESID 101 (H): ----- -0.119 ----- 1.185 0.630 ----- RESID 102 (A): ----- 0.165 ----- -2.630 0.851 ----- RESID 103 (M): ----- 0.240 ----- -1.629 0.129 ----- RESID 104 (L): ----- 0.024 ----- 1.105 0.512 ----- RESID 105 (A): ----- 0.075 ----- 0.169 -0.424 ----- RESID 106 (T): ----- -0.271 -0.445 0.131 0.286 ----- RESID 107 (R): 0.462 -0.062 0.109 -0.958 -0.044 0.370 RESID 108 (E): 3.885 -0.972 -1.398 -0.133 0.508 0.353 RESID 109 (Q): -0.526 -0.023 0.841 -0.141 -0.652 -0.246 RESID 110 (E): -1.128 -0.134 0.082 -0.099 0.215 0.091 RESID 111 (A): 0.863 -0.140 0.233 -0.042 -1.562 0.070 RESID 112 (N): -0.535 0.262 -1.103 -2.515 -0.354 -0.015 RESID 113 (K): 1.396 -0.013 -0.372 -0.305 -0.389 -0.141 RESID 114 (D): -2.421 0.046 0.919 -0.485 -0.662 -1.010 RESID 115 (L): -0.349 -0.475 -1.266 1.802 -0.865 -0.277 RESID 116 (T): -4.836 0.004 -0.665 -0.755 0.312 -0.212 RESID 117 (S): -0.764 0.153 ----- -1.720 -0.793 -0.391 RESID 118 (P): ----- -0.124 ----- -0.620 -0.151 ----- RESID 119 (D): ----- -0.113 ----- -0.527 0.153 ----- RESID 120 (A): ----- 0.113 0.712 -0.615 -0.489 ----- RESID 121 (Q): -1.797 -0.164 -1.896 -1.467 -2.429 -0.686 RESID 122 (A): -2.552 -0.501 -0.481 0.177 -0.355 0.057 RESID 123 (A): -4.017 -0.157 1.020 -0.080 -0.265 -0.127 RESID 124 (F): -1.663 0.550 -0.415 -2.865 -0.060 -0.725 RESID 125 (Y): 0.493 0.433 0.224 -4.497 -0.277 0.642 RESID 126 (K): -2.193 -0.076 0.175 0.427 0.406 0.784 RESID 127 (L): -0.518 0.180 0.662 -0.650 0.118 -0.861 RESID 128 (L): 3.756 0.067 0.756 0.415 0.503 0.897 RESID 129 (L): 0.157 -0.064 1.047 0.300 -0.780 0.600 RESID 130 (Q): 2.372 0.010 -0.714 0.034 0.081 0.033 RESID 131 (S): -0.797 -0.252 -1.835 -0.533 0.531 -0.369 RESID 132 (N): -3.100 -0.170 -1.148 -0.548 -0.291 -0.171 RESID 133 (Y): -2.814 0.412 ----- -1.310 1.443 0.087 RESID 134 (P): ----- -0.135 ----- -0.381 -0.180 ----- RESID 135 (Q): ----- -0.276 -0.876 -0.448 -1.495 ----- RESID 136 (Y): 0.547 0.357 -0.301 -2.302 -0.611 -0.887 RESID 137 (V): 0.962 -0.289 -1.843 -1.170 -0.328 -0.492 RESID 138 (V): -2.936 -0.380 -1.461 0.197 0.842 -0.990 RESID 139 (S): -5.430 0.008 1.052 -0.590 -0.490 -0.118 RESID 140 (R): 1.251 -0.107 -1.794 1.346 -0.345 -0.050 RESID 141 (F): -1.057 -0.522 1.250 0.790 1.062 0.428 RESID 142 (E): -4.266 -0.214 -0.355 -0.965 -0.475 -0.337 RESID 143 (T): 3.225 -0.228 ----- 1.275 1.188 0.278 RESID 144 (P): ----- -0.082 ----- -0.402 -0.169 ----- RESID 145 (G): ----- ----- -0.845 -0.094 ----- ----- RESID 146 (I): -0.337 -0.064 1.549 0.325 -3.293 -0.428 RESID 147 (A): 3.527 -0.260 -0.898 0.826 0.796 -0.300 RESID 148 (S): -3.826 0.163 -0.944 -1.980 0.718 -0.138 RESID 149 (S): -3.739 -0.132 ----- 1.474 -1.920 -0.338 RESID 150 (P): ----- 0.091 ----- 0.427 -0.448 ----- RESID 151 (E): ----- -0.181 0.116 0.254 0.548 ----- RESID 152 (C): -1.475 0.441 -0.299 1.244 1.051 0.211 RESID 153 (M): -1.099 0.061 -0.897 -0.237 0.577 0.380 RESID 154 (E): -0.035 -0.103 -0.094 0.461 0.257 0.390 RESID 155 (L): 1.687 0.057 -1.355 -0.046 -0.353 -0.139 RESID 156 (Y): 1.836 -0.195 -1.173 -0.532 0.935 0.246 RESID 157 (M): -1.954 -0.092 -0.344 -0.214 0.504 0.451 RESID 158 (E): 0.383 -0.163 -0.615 -0.384 -0.751 -0.238 RESID 159 (A): -0.202 -0.432 -1.042 0.525 0.849 0.465 RESID 160 (L): -2.120 -0.206 0.259 -0.462 0.821 0.498 RESID 161 (Q): -0.006 -0.452 0.549 0.115 -0.141 -0.124 RESID 162 (R): -1.043 -0.062 0.011 0.132 0.191 0.357 RESID 163 (I): -0.690 0.084 ----- 0.499 0.727 -0.183 RESID 164 (G): ----- ----- 0.358 0.291 ----- ----- RESID 165 (R): 3.295 0.089 ----- 0.018 -0.158 0.336 RESID 166 (H): ----- 0.038 ----- -1.824 2.016 ----- RESID 167 (S): ----- 0.100 ----- -0.870 -0.506 ----- RESID 168 (E): ----- -0.075 ----- 0.695 0.459 ----- RESID 169 (A): ----- 0.063 -0.024 -0.421 0.500 0.269 RESID 170 (D): -1.080 0.107 0.038 -0.325 -0.096 0.271 RESID 171 (A): 0.132 0.024 0.365 -0.311 -0.633 0.021 RESID 172 (V): 1.071 -0.019 ----- -0.540 0.127 -0.021 RESID 173 (R): ----- -0.093 ----- -0.611 -0.121 0.238 RESID 174 (Q): ----- -0.136 ----- -0.863 0.382 ----- RESID 175 (N): ----- 0.210 ----- -1.195 0.509 ----- RESID 176 (L): ----- 0.368 ----- -0.488 0.566 ----- DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 52 Average Difference: 0.577 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 81 Average Difference: 0.040 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 52 Average Difference: 0.280 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 79 Average Difference: 0.310 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 77 Average Difference: 0.030 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 54 Average Difference: 0.022 +/- 0.438 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.384 -0.114 RESID 98 (A): CA 52.680 52.680 52.113 0.567 RESID 98 (A): CB 19.140 19.140 19.560 -0.420 RESID 99 (V): HA 4.090 4.090 4.397 -0.307 RESID 99 (V): CA 62.090 62.090 60.608 1.482 RESID 99 (V): CB 32.910 32.910 34.357 -1.447 RESID 100 (S): HA 4.440 4.440 4.673 -0.233 RESID 100 (S): CA 58.220 58.220 57.543 0.677 RESID 100 (S): CB 63.900 63.900 65.555 -1.655 RESID 101 (H): HA 4.320 4.320 4.224 0.096 RESID 101 (H): CA 59.360 59.360 60.059 -0.700 RESID 101 (H): CB 30.560 30.560 29.442 1.118 RESID 102 (A): HA 4.290 4.290 4.092 0.198 RESID 102 (A): CA 52.270 52.270 54.887 -2.617 RESID 102 (A): CB 19.120 19.120 18.187 0.933 RESID 103 (M): HA 4.290 4.290 4.041 0.249 RESID 103 (M): CA 57.500 57.500 59.322 -1.822 RESID 103 (M): CB 32.270 32.270 32.203 0.067 RESID 104 (L): HA 3.990 3.990 3.945 0.045 RESID 104 (L): CA 58.660 58.660 57.572 1.088 RESID 104 (L): CB 41.730 41.730 41.157 0.573 RESID 105 (A): HA 4.070 4.070 4.002 0.068 RESID 105 (A): CA 55.050 55.050 54.897 0.153 RESID 105 (A): CB 17.860 17.860 18.295 -0.435 RESID 106 (T): HA 3.870 3.870 4.142 -0.272 RESID 106 (T): C 176.470 176.470 176.924 -0.454 RESID 106 (T): CA 66.390 66.390 66.388 0.002 RESID 106 (T): CB 68.680 68.680 68.462 0.218 RESID 107 (R): N 120.110 120.110 119.577 0.533 RESID 107 (R): HA 4.000 4.000 4.068 -0.068 RESID 107 (R): C 178.780 178.780 178.691 0.089 RESID 107 (R): CA 57.640 57.640 58.586 -0.946 RESID 107 (R): CB 29.310 29.310 29.351 -0.041 RESID 107 (R): H 8.110 8.110 7.742 0.368 RESID 108 (E): N 124.150 124.150 120.329 3.821 RESID 108 (E): HA 2.170 2.170 3.244 -1.074 RESID 108 (E): C 177.220 177.220 178.653 -1.433 RESID 108 (E): CA 59.130 59.130 59.324 -0.194 RESID 108 (E): CB 29.670 29.670 29.244 0.426 RESID 108 (E): H 8.330 8.330 8.034 0.296 RESID 109 (Q): N 117.750 117.750 118.252 -0.502 RESID 109 (Q): HA 3.860 3.860 3.865 -0.005 RESID 109 (Q): C 179.570 179.570 178.583 0.987 RESID 109 (Q): CA 58.840 58.840 59.039 -0.199 RESID 109 (Q): CB 28.060 28.060 28.568 -0.508 RESID 109 (Q): H 7.670 7.670 7.946 -0.276 RESID 110 (E): N 118.560 118.560 119.699 -1.139 RESID 110 (E): HA 3.790 3.790 3.931 -0.141 RESID 110 (E): C 178.860 178.860 178.782 0.078 RESID 110 (E): CA 59.060 59.060 59.171 -0.111 RESID 110 (E): CB 29.560 29.560 29.363 0.197 RESID 110 (E): H 7.820 7.820 7.699 0.121 RESID 111 (A): N 122.870 122.870 121.901 0.969 RESID 111 (A): HA 3.780 3.780 3.988 -0.208 RESID 111 (A): C 179.250 179.250 179.030 0.220 RESID 111 (A): CA 54.770 54.770 54.801 -0.031 RESID 111 (A): CB 16.870 16.870 18.255 -1.385 RESID 111 (A): H 7.740 7.740 7.673 0.067 RESID 112 (N): N 114.500 114.500 115.314 -0.814 RESID 112 (N): HA 4.530 4.530 4.344 0.186 RESID 112 (N): C 176.280 176.280 177.498 -1.218 RESID 112 (N): CA 53.360 53.360 55.356 -1.996 RESID 112 (N): CB 37.970 37.970 38.138 -0.168 RESID 112 (N): H 7.910 7.910 7.975 -0.065 RESID 113 (K): N 120.590 120.590 117.889 2.701 RESID 113 (K): HA 4.020 4.020 4.044 -0.024 RESID 113 (K): C 176.340 176.340 177.045 -0.705 RESID 113 (K): CA 58.090 58.090 58.623 -0.533 RESID 113 (K): CB 32.620 32.620 33.055 -0.435 RESID 113 (K): H 7.500 7.500 7.698 -0.198 RESID 114 (D): N 116.100 116.100 118.054 -1.954 RESID 114 (D): HA 4.840 4.840 4.774 0.066 RESID 114 (D): C 176.000 176.000 175.178 0.822 RESID 114 (D): CA 52.600 52.600 53.394 -0.794 RESID 114 (D): CB 40.470 40.470 41.624 -1.154 RESID 114 (D): H 6.850 6.850 7.828 -0.978 RESID 115 (L): N 123.860 123.860 123.820 0.040 RESID 115 (L): HA 4.070 4.070 4.605 -0.535 RESID 115 (L): C 176.310 176.310 177.369 -1.059 RESID 115 (L): CA 57.060 57.060 55.829 1.231 RESID 115 (L): CB 41.640 41.640 42.091 -0.451 RESID 115 (L): H 8.430 8.430 8.604 -0.174 RESID 116 (T): N 103.540 103.540 108.203 -4.663 RESID 116 (T): HA 4.350 4.350 4.292 0.058 RESID 116 (T): C 174.280 174.280 174.970 -0.690 RESID 116 (T): CA 61.720 61.720 62.432 -0.712 RESID 116 (T): CB 69.100 69.100 68.619 0.481 RESID 116 (T): H 7.910 7.910 7.845 0.065 RESID 117 (S): N 116.860 116.860 117.505 -0.645 RESID 117 (S): HA 5.080 5.080 4.810 0.270 RESID 117 (S): CA 52.970 52.970 54.876 -1.906 RESID 117 (S): CB 63.040 63.040 63.792 -0.752 RESID 117 (S): H 7.230 7.230 7.489 -0.259 RESID 118 (P): HA 4.090 4.090 4.199 -0.110 RESID 118 (P): CA 64.550 64.550 65.314 -0.764 RESID 118 (P): CB 31.750 31.750 31.982 -0.232 RESID 119 (D): HA 4.220 4.220 4.327 -0.107 RESID 119 (D): CA 56.940 56.940 57.788 -0.848 RESID 119 (D): CB 40.060 40.060 39.799 0.261 RESID 120 (A): HA 4.040 4.040 3.917 0.123 RESID 120 (A): C 180.430 180.430 179.708 0.722 RESID 120 (A): CA 54.430 54.430 55.058 -0.628 RESID 120 (A): CB 18.050 18.050 18.537 -0.487 RESID 121 (Q): N 116.200 116.200 118.044 -1.844 RESID 121 (Q): HA 3.850 3.850 4.007 -0.157 RESID 121 (Q): C 176.830 176.830 178.719 -1.889 RESID 121 (Q): CA 56.780 56.780 58.237 -1.457 RESID 121 (Q): CB 25.600 25.600 28.026 -2.426 RESID 121 (Q): H 7.220 7.220 7.908 -0.688 RESID 122 (A): N 120.300 120.300 122.912 -2.612 RESID 122 (A): HA 3.850 3.850 4.346 -0.496 RESID 122 (A): C 179.170 179.170 179.659 -0.489 RESID 122 (A): CA 55.420 55.420 55.244 0.176 RESID 122 (A): CB 18.050 18.050 18.395 -0.345 RESID 122 (A): H 8.430 8.430 8.394 0.036 RESID 123 (A): N 117.590 117.590 121.551 -3.961 RESID 123 (A): HA 3.980 3.980 4.125 -0.145 RESID 123 (A): C 180.410 180.410 179.370 1.040 RESID 123 (A): CA 54.970 54.970 55.026 -0.056 RESID 123 (A): CB 18.030 18.030 18.285 -0.254 RESID 123 (A): H 7.630 7.630 7.743 -0.113 RESID 124 (F): N 118.510 118.510 120.267 -1.757 RESID 124 (F): HA 4.630 4.630 4.067 0.563 RESID 124 (F): C 176.900 176.900 177.292 -0.392 RESID 124 (F): CA 57.840 57.840 60.831 -2.991 RESID 124 (F): CB 38.720 38.720 38.783 -0.063 RESID 124 (F): H 7.100 7.100 7.846 -0.746 RESID 125 (Y): N 118.670 118.670 118.121 0.549 RESID 125 (Y): HA 4.250 4.250 3.805 0.445 RESID 125 (Y): C 178.370 178.370 178.143 0.227 RESID 125 (Y): CA 57.920 57.920 62.384 -4.464 RESID 125 (Y): CB 37.580 37.580 37.848 -0.268 RESID 125 (Y): H 9.030 9.030 8.440 0.590 RESID 126 (K): N 117.050 117.050 119.260 -2.210 RESID 126 (K): HA 3.870 3.870 3.924 -0.054 RESID 126 (K): C 179.030 179.030 178.847 0.183 RESID 126 (K): CA 60.560 60.560 60.139 0.421 RESID 126 (K): CB 32.770 32.770 32.349 0.421 RESID 126 (K): H 8.630 8.630 7.840 0.790 RESID 127 (L): N 119.510 119.510 119.962 -0.452 RESID 127 (L): HA 4.230 4.230 3.980 0.250 RESID 127 (L): C 180.090 180.090 179.174 0.916 RESID 127 (L): CA 57.190 57.190 57.963 -0.773 RESID 127 (L): CB 41.890 41.890 41.698 0.192 RESID 127 (L): H 7.050 7.050 7.871 -0.821 RESID 128 (L): N 122.840 122.840 119.076 3.764 RESID 128 (L): HA 3.840 3.840 3.763 0.077 RESID 128 (L): C 179.900 179.900 179.129 0.771 RESID 128 (L): CA 58.340 58.340 57.897 0.443 RESID 128 (L): CB 41.980 41.980 41.464 0.516 RESID 128 (L): H 8.530 8.530 7.611 0.919 RESID 129 (L): N 119.210 119.210 118.970 0.240 RESID 129 (L): HA 3.820 3.820 3.871 -0.051 RESID 129 (L): C 180.680 180.680 179.556 1.124 RESID 129 (L): CA 58.370 58.370 58.097 0.273 RESID 129 (L): CB 40.870 40.870 41.558 -0.688 RESID 129 (L): H 8.300 8.300 7.761 0.539 RESID 130 (Q): N 121.110 121.110 119.954 1.156 RESID 130 (Q): HA 4.040 4.040 4.032 0.008 RESID 130 (Q): C 177.160 177.160 177.812 -0.652 RESID 130 (Q): CA 58.580 58.580 58.640 -0.060 RESID 130 (Q): CB 28.870 28.870 28.831 0.039 RESID 130 (Q): H 8.040 8.040 8.022 0.018 RESID 131 (S): N 112.190 112.190 113.665 -1.475 RESID 131 (S): HA 4.370 4.370 4.531 -0.161 RESID 131 (S): C 171.790 171.790 173.878 -2.088 RESID 131 (S): CA 58.070 58.070 58.678 -0.608 RESID 131 (S): CB 63.830 63.830 63.145 0.686 RESID 131 (S): H 7.550 7.550 7.828 -0.278 RESID 132 (N): N 112.660 112.660 118.734 -6.074 RESID 132 (N): HA 4.180 4.180 4.251 -0.071 RESID 132 (N): C 173.080 173.080 173.647 -0.567 RESID 132 (N): CA 53.930 53.930 54.496 -0.566 RESID 132 (N): CB 36.330 36.330 36.912 -0.582 RESID 132 (N): H 7.640 7.640 7.852 -0.212 RESID 133 (Y): N 114.580 114.580 117.965 -3.385 RESID 133 (Y): HA 5.180 5.180 4.750 0.430 RESID 133 (Y): CA 54.800 54.800 55.410 -0.610 RESID 133 (Y): CB 38.990 38.990 37.884 1.106 RESID 133 (Y): H 8.300 8.300 8.407 -0.107 RESID 134 (P): HA 4.020 4.020 4.149 -0.129 RESID 134 (P): CA 65.560 65.560 65.651 -0.091 RESID 134 (P): CB 31.810 31.810 31.992 -0.182 RESID 135 (Q): HA 3.860 3.860 4.119 -0.259 RESID 135 (Q): C 177.590 177.590 178.877 -1.287 RESID 135 (Q): CA 58.740 58.740 59.243 -0.503 RESID 135 (Q): CB 26.860 26.860 28.002 -1.142 RESID 136 (Y): N 119.770 119.770 119.729 0.041 RESID 136 (Y): HA 4.740 4.740 4.392 0.348 RESID 136 (Y): C 178.360 178.360 178.596 -0.236 RESID 136 (Y): CA 57.800 57.800 60.098 -2.298 RESID 136 (Y): CB 37.610 37.610 37.996 -0.386 RESID 136 (Y): H 7.190 7.190 8.151 -0.961 RESID 137 (V): N 120.150 120.150 119.358 0.792 RESID 137 (V): HA 3.380 3.380 3.782 -0.402 RESID 137 (V): C 176.300 176.300 178.402 -2.102 RESID 137 (V): CA 65.840 65.840 66.698 -0.858 RESID 137 (V): CB 31.210 31.210 30.852 0.358 RESID 137 (V): H 7.090 7.090 7.650 -0.560 RESID 138 (V): N 116.790 116.790 119.432 -2.642 RESID 138 (V): HA 3.550 3.550 4.024 -0.474 RESID 138 (V): C 176.590 176.590 178.063 -1.473 RESID 138 (V): CA 66.890 66.890 67.454 -0.564 RESID 138 (V): CB 32.060 32.060 31.490 0.570 RESID 138 (V): H 7.040 7.040 8.092 -1.052 RESID 139 (S): N 110.510 110.510 114.762 -4.252 RESID 139 (S): HA 4.120 4.120 4.132 -0.012 RESID 139 (S): C 177.270 177.270 176.204 1.066 RESID 139 (S): CA 61.080 61.080 61.258 -0.178 RESID 139 (S): CB 62.600 62.600 63.171 -0.571 RESID 139 (S): H 7.810 7.810 8.011 -0.201 RESID 140 (R): N 122.490 122.490 122.180 0.310 RESID 140 (R): HA 4.060 4.060 4.152 -0.092 RESID 140 (R): C 177.250 177.250 178.860 -1.610 RESID 140 (R): CA 60.200 60.200 59.035 1.165 RESID 140 (R): CB 30.130 30.130 30.424 -0.294 RESID 140 (R): H 7.680 7.680 7.826 -0.146 RESID 141 (F): N 119.580 119.580 120.578 -0.998 RESID 141 (F): HA 3.860 3.860 4.435 -0.575 RESID 141 (F): C 177.660 177.660 176.498 1.162 RESID 141 (F): CA 61.640 61.640 60.889 0.751 RESID 141 (F): CB 40.070 40.070 39.097 0.973 RESID 141 (F): H 8.730 8.730 8.462 0.268 RESID 142 (E): N 112.170 112.170 116.670 -4.500 RESID 142 (E): HA 3.950 3.950 4.102 -0.152 RESID 142 (E): C 176.440 176.440 177.030 -0.590 RESID 142 (E): CA 56.150 56.150 57.220 -1.070 RESID 142 (E): CB 29.520 29.520 30.130 -0.610 RESID 142 (E): H 7.390 7.390 7.867 -0.477 RESID 143 (T): N 121.890 121.890 118.751 3.139 RESID 143 (T): HA 4.340 4.340 4.576 -0.236 RESID 143 (T): CA 61.900 61.900 60.166 1.734 RESID 143 (T): CB 69.700 69.700 68.811 0.889 RESID 143 (T): H 7.840 7.840 7.591 0.249 RESID 144 (P): HA 4.170 4.170 4.223 -0.053 RESID 144 (P): CA 63.510 63.510 64.060 -0.550 RESID 144 (P): CB 31.810 31.810 31.770 0.040 RESID 145 (G): C 173.780 173.780 174.613 -0.833 RESID 145 (G): CA 44.870 44.870 44.961 -0.091 RESID 146 (I): N 120.790 120.790 121.136 -0.346 RESID 146 (I): HA 4.030 4.030 4.097 -0.067 RESID 146 (I): C 176.380 176.380 174.832 1.548 RESID 146 (I): CA 60.980 60.980 60.636 0.344 RESID 146 (I): CB 36.220 36.220 39.552 -3.332 RESID 146 (I): H 7.000 7.000 7.444 -0.444 RESID 147 (A): N 132.190 132.190 128.553 3.637 RESID 147 (A): HA 4.030 4.030 4.270 -0.240 RESID 147 (A): C 175.470 175.470 176.142 -0.672 RESID 147 (A): CA 53.420 53.420 52.575 0.845 RESID 147 (A): CB 20.470 20.470 19.572 0.898 RESID 147 (A): H 8.110 8.110 8.445 -0.335 RESID 148 (S): N 111.100 111.100 114.270 -3.170 RESID 148 (S): HA 4.940 4.940 4.816 0.124 RESID 148 (S): C 172.190 172.190 173.260 -1.070 RESID 148 (S): CA 55.480 55.480 57.445 -1.965 RESID 148 (S): CB 65.360 65.360 65.043 0.317 RESID 148 (S): H 8.150 8.150 8.172 -0.022 RESID 149 (S): N 113.180 113.180 117.408 -4.228 RESID 149 (S): HA 4.950 4.950 5.035 -0.085 RESID 149 (S): CA 56.010 56.010 54.686 1.324 RESID 149 (S): CB 62.720 62.720 64.381 -1.661 RESID 149 (S): H 7.840 7.840 7.737 0.103 RESID 150 (P): HA 4.290 4.290 4.062 0.228 RESID 150 (P): CA 66.490 66.490 66.047 0.442 RESID 150 (P): CB 31.440 31.440 31.752 -0.311 RESID 151 (E): HA 4.090 4.090 4.227 -0.137 RESID 151 (E): C 179.370 179.370 179.032 0.338 RESID 151 (E): CA 59.680 59.680 59.391 0.289 RESID 151 (E): CB 29.890 29.890 29.083 0.807 RESID 152 (C): N 116.520 116.520 117.908 -1.388 RESID 152 (C): HA 4.240 4.240 3.931 0.309 RESID 152 (C): C 176.560 176.560 176.677 -0.117 RESID 152 (C): CA 65.170 65.170 62.483 2.687 RESID 152 (C): CB 28.360 28.360 26.125 2.235 RESID 152 (C): H 7.710 7.710 7.657 0.053 RESID 153 (M): N 118.160 118.160 119.350 -1.190 RESID 153 (M): HA 3.880 3.880 3.647 0.233 RESID 153 (M): C 177.380 177.380 178.319 -0.939 RESID 153 (M): CA 59.500 59.500 59.907 -0.407 RESID 153 (M): CB 32.780 32.780 32.083 0.697 RESID 153 (M): H 8.490 8.490 8.101 0.389 RESID 154 (E): N 119.660 119.660 119.673 -0.013 RESID 154 (E): HA 3.860 3.860 3.956 -0.096 RESID 154 (E): C 179.260 179.260 179.319 -0.059 RESID 154 (E): CA 59.880 59.880 59.417 0.463 RESID 154 (E): CB 29.780 29.780 29.511 0.270 RESID 154 (E): H 8.150 8.150 7.718 0.432 RESID 155 (L): N 121.910 121.910 120.213 1.697 RESID 155 (L): HA 4.050 4.050 4.202 -0.152 RESID 155 (L): C 177.760 177.760 179.216 -1.456 RESID 155 (L): CA 57.790 57.790 57.682 0.108 RESID 155 (L): CB 41.380 41.380 41.750 -0.370 RESID 155 (L): H 7.580 7.580 7.687 -0.107 RESID 156 (Y): N 121.320 121.320 119.547 1.773 RESID 156 (Y): HA 3.710 3.710 3.862 -0.152 RESID 156 (Y): C 176.130 176.130 177.274 -1.144 RESID 156 (Y): CA 59.650 59.650 60.986 -1.336 RESID 156 (Y): CB 38.370 38.370 37.531 0.839 RESID 156 (Y): H 8.130 8.130 7.832 0.298 RESID 157 (M): N 117.770 117.770 119.661 -1.891 RESID 157 (M): HA 3.430 3.430 3.593 -0.163 RESID 157 (M): C 177.560 177.560 177.900 -0.340 RESID 157 (M): CA 59.590 59.590 59.783 -0.193 RESID 157 (M): CB 32.830 32.830 32.402 0.428 RESID 157 (M): H 8.320 8.320 7.944 0.376 RESID 158 (E): N 119.230 119.230 118.867 0.363 RESID 158 (E): HA 3.930 3.930 4.076 -0.146 RESID 158 (E): C 178.310 178.310 178.927 -0.617 RESID 158 (E): CA 58.880 58.880 59.251 -0.371 RESID 158 (E): CB 28.660 28.660 29.411 -0.751 RESID 158 (E): H 7.560 7.560 7.812 -0.252 RESID 159 (A): N 122.050 122.050 122.259 -0.209 RESID 159 (A): HA 3.620 3.620 4.025 -0.405 RESID 159 (A): C 178.620 178.620 179.618 -0.998 RESID 159 (A): CA 55.600 55.600 55.026 0.574 RESID 159 (A): CB 19.130 19.130 18.217 0.913 RESID 159 (A): H 8.100 8.100 7.637 0.463 RESID 160 (L): N 116.480 116.480 118.612 -2.132 RESID 160 (L): HA 3.490 3.490 3.649 -0.159 RESID 160 (L): C 179.580 179.580 179.279 0.301 RESID 160 (L): CA 57.340 57.340 57.822 -0.482 RESID 160 (L): CB 42.070 42.070 41.299 0.771 RESID 160 (L): H 8.230 8.230 7.663 0.567 RESID 161 (Q): N 117.810 117.810 117.723 0.087 RESID 161 (Q): HA 3.370 3.370 3.823 -0.453 RESID 161 (Q): C 179.560 179.560 179.059 0.501 RESID 161 (Q): CA 59.160 59.160 59.010 0.150 RESID 161 (Q): CB 28.170 28.170 28.334 -0.164 RESID 161 (Q): H 7.700 7.700 7.776 -0.076 RESID 162 (R): N 118.560 118.560 119.606 -1.046 RESID 162 (R): HA 3.990 3.990 4.045 -0.055 RESID 162 (R): C 178.470 178.470 178.443 0.027 RESID 162 (R): CA 59.020 59.020 58.894 0.126 RESID 162 (R): CB 30.430 30.430 30.225 0.205 RESID 162 (R): H 8.040 8.040 7.687 0.353 RESID 163 (I): N 111.020 111.020 112.596 -1.576 RESID 163 (I): HA 4.430 4.430 4.368 0.062 RESID 163 (I): CA 61.110 61.110 60.870 0.240 RESID 163 (I): CB 37.590 37.590 37.200 0.390 RESID 163 (I): H 7.360 7.360 7.607 -0.247 RESID 164 (G): C 174.840 174.840 173.993 0.847 RESID 164 (G): CA 45.650 45.650 45.124 0.526 RESID 165 (R): N 124.060 124.060 121.065 2.995 RESID 165 (R): HA 4.500 4.500 4.435 0.065 RESID 165 (R): CA 54.740 54.740 54.628 0.112 RESID 165 (R): CB 28.930 28.930 29.113 -0.183 RESID 165 (R): H 8.030 8.030 7.689 0.341 RESID 166 (H): HA 4.310 4.310 4.278 0.032 RESID 166 (H): CA 57.770 57.770 59.897 -2.127 RESID 166 (H): CB 31.680 31.680 29.709 1.971 RESID 167 (S): HA 4.240 4.240 4.129 0.111 RESID 167 (S): CA 61.260 61.260 61.637 -0.377 RESID 167 (S): CB 62.220 62.220 62.704 -0.484 RESID 168 (E): HA 3.990 3.990 4.069 -0.079 RESID 168 (E): CA 59.600 59.600 58.850 0.750 RESID 168 (E): CB 29.840 29.840 29.238 0.602 RESID 169 (A): HA 3.750 3.750 3.786 -0.036 RESID 169 (A): C 178.850 178.850 178.936 -0.086 RESID 169 (A): CA 55.080 55.080 55.362 -0.282 RESID 169 (A): CB 18.430 18.430 18.172 0.258 RESID 169 (A): H 7.630 7.630 7.405 0.225 RESID 170 (D): N 118.200 118.200 119.105 -0.905 RESID 170 (D): HA 4.360 4.360 4.258 0.102 RESID 170 (D): C 177.860 177.860 177.893 -0.033 RESID 170 (D): CA 56.720 56.720 57.684 -0.964 RESID 170 (D): CB 40.630 40.630 40.930 -0.300 RESID 170 (D): H 8.130 8.130 7.917 0.213 RESID 171 (A): N 122.450 122.450 122.295 0.155 RESID 171 (A): HA 4.090 4.090 4.092 -0.002 RESID 171 (A): C 180.200 180.200 179.760 0.440 RESID 171 (A): CA 54.630 54.630 55.092 -0.462 RESID 171 (A): CB 17.960 17.960 18.712 -0.752 RESID 171 (A): H 7.520 7.520 7.558 -0.038 RESID 172 (V): N 119.580 119.580 119.341 0.239 RESID 172 (V): HA 3.710 3.710 3.679 0.031 RESID 172 (V): CA 65.790 65.790 67.245 -1.455 RESID 172 (V): CB 31.480 31.480 31.204 0.276 RESID 172 (V): H 7.620 7.620 7.740 -0.120 RESID 173 (R): HA 3.800 3.800 3.892 -0.092 RESID 173 (R): CA 59.370 59.370 59.732 -0.362 RESID 173 (R): CB 29.730 29.730 30.107 -0.377 RESID 173 (R): H 8.090 8.090 7.941 0.149 RESID 174 (Q): HA 4.040 4.040 4.014 0.026 RESID 174 (Q): CA 58.120 58.120 58.976 -0.856 RESID 174 (Q): CB 28.840 28.840 28.440 0.400 RESID 175 (N): HA 4.610 4.610 4.752 -0.142 RESID 175 (N): CA 54.860 54.860 56.245 -1.385 RESID 175 (N): CB 38.810 38.810 38.769 0.041 RESID 176 (L): HA 4.140 4.140 4.062 0.078 RESID 176 (L): CA 56.680 56.680 57.353 -0.673 RESID 176 (L): CB 42.410 42.410 42.144 0.266 N HA C CA CB H RESID 99 (V): ----- -0.307 ----- 1.482 -1.447 ----- RESID 100 (S): ----- -0.233 ----- 0.677 -1.655 ----- RESID 101 (H): ----- 0.096 ----- -0.700 1.118 ----- RESID 102 (A): ----- 0.198 ----- -2.617 0.933 ----- RESID 103 (M): ----- 0.249 ----- -1.822 0.067 ----- RESID 104 (L): ----- 0.045 ----- 1.088 0.573 ----- RESID 105 (A): ----- 0.068 ----- 0.153 -0.435 ----- RESID 106 (T): ----- -0.272 -0.454 0.002 0.218 ----- RESID 107 (R): 0.533 -0.068 0.089 -0.946 -0.041 0.368 RESID 108 (E): 3.821 -1.074 -1.433 -0.194 0.426 0.296 RESID 109 (Q): -0.502 -0.005 0.987 -0.199 -0.508 -0.276 RESID 110 (E): -1.139 -0.141 0.078 -0.111 0.197 0.121 RESID 111 (A): 0.969 -0.208 0.220 -0.031 -1.385 0.067 RESID 112 (N): -0.814 0.186 -1.218 -1.996 -0.168 -0.065 RESID 113 (K): 2.701 -0.024 -0.705 -0.533 -0.435 -0.198 RESID 114 (D): -1.954 0.066 0.822 -0.794 -1.154 -0.978 RESID 115 (L): 0.040 -0.535 -1.059 1.231 -0.451 -0.174 RESID 116 (T): -4.663 0.058 -0.690 -0.712 0.481 0.065 RESID 117 (S): -0.645 0.270 ----- -1.906 -0.752 -0.259 RESID 118 (P): ----- -0.110 ----- -0.764 -0.232 ----- RESID 119 (D): ----- -0.107 ----- -0.848 0.261 ----- RESID 120 (A): ----- 0.123 0.722 -0.628 -0.487 ----- RESID 121 (Q): -1.844 -0.157 -1.889 -1.457 -2.426 -0.688 RESID 122 (A): -2.612 -0.496 -0.489 0.176 -0.345 0.036 RESID 123 (A): -3.961 -0.145 1.040 -0.056 -0.254 -0.113 RESID 124 (F): -1.757 0.563 -0.392 -2.991 -0.063 -0.746 RESID 125 (Y): 0.549 0.445 0.227 -4.464 -0.268 0.590 RESID 126 (K): -2.210 -0.054 0.183 0.421 0.421 0.790 RESID 127 (L): -0.452 0.250 0.916 -0.773 0.192 -0.821 RESID 128 (L): 3.764 0.077 0.771 0.443 0.516 0.919 RESID 129 (L): 0.240 -0.051 1.124 0.273 -0.688 0.539 RESID 130 (Q): 1.156 0.008 -0.652 -0.060 0.039 0.018 RESID 131 (S): -1.475 -0.161 -2.088 -0.608 0.686 -0.278 RESID 132 (N): -6.074 -0.071 -0.567 -0.566 -0.582 -0.212 RESID 133 (Y): -3.385 0.430 ----- -0.610 1.106 -0.107 RESID 134 (P): ----- -0.129 ----- -0.091 -0.182 ----- RESID 135 (Q): ----- -0.259 -1.287 -0.503 -1.142 ----- RESID 136 (Y): 0.041 0.348 -0.236 -2.298 -0.386 -0.961 RESID 137 (V): 0.792 -0.402 -2.102 -0.858 0.358 -0.560 RESID 138 (V): -2.642 -0.474 -1.473 -0.564 0.570 -1.052 RESID 139 (S): -4.252 -0.012 1.066 -0.178 -0.571 -0.201 RESID 140 (R): 0.310 -0.092 -1.610 1.165 -0.294 -0.146 RESID 141 (F): -0.998 -0.575 1.162 0.751 0.973 0.268 RESID 142 (E): -4.500 -0.152 -0.590 -1.070 -0.610 -0.477 RESID 143 (T): 3.139 -0.236 ----- 1.734 0.889 0.249 RESID 144 (P): ----- -0.053 ----- -0.550 0.040 ----- RESID 145 (G): ----- ----- -0.833 -0.091 ----- ----- RESID 146 (I): -0.346 -0.067 1.548 0.344 -3.332 -0.444 RESID 147 (A): 3.637 -0.240 -0.672 0.845 0.898 -0.335 RESID 148 (S): -3.170 0.124 -1.070 -1.965 0.317 -0.022 RESID 149 (S): -4.228 -0.085 ----- 1.324 -1.661 0.103 RESID 150 (P): ----- 0.228 ----- 0.442 -0.311 ----- RESID 151 (E): ----- -0.137 0.338 0.289 0.807 ----- RESID 152 (C): -1.388 0.309 -0.117 2.687 2.235 0.053 RESID 153 (M): -1.190 0.233 -0.939 -0.407 0.697 0.389 RESID 154 (E): -0.013 -0.096 -0.059 0.463 0.270 0.432 RESID 155 (L): 1.697 -0.152 -1.456 0.108 -0.370 -0.107 RESID 156 (Y): 1.773 -0.152 -1.144 -1.336 0.839 0.298 RESID 157 (M): -1.891 -0.163 -0.340 -0.193 0.428 0.376 RESID 158 (E): 0.363 -0.146 -0.617 -0.371 -0.751 -0.252 RESID 159 (A): -0.209 -0.405 -0.998 0.574 0.913 0.463 RESID 160 (L): -2.132 -0.159 0.301 -0.482 0.771 0.567 RESID 161 (Q): 0.087 -0.453 0.501 0.150 -0.164 -0.076 RESID 162 (R): -1.046 -0.055 0.027 0.126 0.205 0.353 RESID 163 (I): -1.576 0.062 ----- 0.240 0.390 -0.247 RESID 164 (G): ----- ----- 0.847 0.526 ----- ----- RESID 165 (R): 2.995 0.065 ----- 0.112 -0.183 0.341 RESID 166 (H): ----- 0.032 ----- -2.127 1.971 ----- RESID 167 (S): ----- 0.111 ----- -0.377 -0.484 ----- RESID 168 (E): ----- -0.079 ----- 0.750 0.602 ----- RESID 169 (A): ----- -0.036 -0.086 -0.282 0.258 0.225 RESID 170 (D): -0.905 0.102 -0.033 -0.964 -0.300 0.213 RESID 171 (A): 0.155 -0.002 0.440 -0.462 -0.752 -0.038 RESID 172 (V): 0.239 0.031 ----- -1.455 0.276 -0.120 RESID 173 (R): ----- -0.092 ----- -0.362 -0.377 0.149 RESID 174 (Q): ----- 0.026 ----- -0.856 0.400 ----- RESID 175 (N): ----- -0.142 ----- -1.385 0.041 ----- RESID 176 (L): ----- 0.078 ----- -0.673 0.266 ----- DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 52 Average Difference: 0.673 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 81 Average Difference: 0.046 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 52 Average Difference: 0.267 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 79 Average Difference: 0.344 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 77 Average Difference: 0.044 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 54 Average Difference: 0.031 +/- 0.435 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.698 -0.428 RESID 98 (A): CA 52.680 52.680 51.834 0.847 RESID 98 (A): CB 19.140 19.140 19.558 -0.418 RESID 99 (V): HA 4.090 4.090 4.123 -0.033 RESID 99 (V): CA 62.090 62.090 61.442 0.648 RESID 99 (V): CB 32.910 32.910 34.669 -1.759 RESID 100 (S): HA 4.440 4.440 4.336 0.104 RESID 100 (S): CA 58.220 58.220 59.218 -0.998 RESID 100 (S): CB 63.900 63.900 63.670 0.230 RESID 101 (H): HA 4.320 4.320 4.237 0.083 RESID 101 (H): CA 59.360 59.360 60.067 -0.707 RESID 101 (H): CB 30.560 30.560 29.753 0.807 RESID 102 (A): HA 4.290 4.290 4.112 0.178 RESID 102 (A): CA 52.270 52.270 55.282 -3.012 RESID 102 (A): CB 19.120 19.120 18.381 0.739 RESID 103 (M): HA 4.290 4.290 4.116 0.174 RESID 103 (M): CA 57.500 57.500 57.572 -0.072 RESID 103 (M): CB 32.270 32.270 31.368 0.902 RESID 104 (L): HA 3.990 3.990 3.931 0.059 RESID 104 (L): CA 58.660 58.660 57.702 0.958 RESID 104 (L): CB 41.730 41.730 41.067 0.663 RESID 105 (A): HA 4.070 4.070 4.006 0.064 RESID 105 (A): CA 55.050 55.050 54.911 0.139 RESID 105 (A): CB 17.860 17.860 18.347 -0.487 RESID 106 (T): HA 3.870 3.870 4.130 -0.261 RESID 106 (T): C 176.470 176.470 176.910 -0.440 RESID 106 (T): CA 66.390 66.390 66.510 -0.120 RESID 106 (T): CB 68.680 68.680 68.517 0.163 RESID 107 (R): N 120.110 120.110 119.615 0.495 RESID 107 (R): HA 4.000 4.000 4.068 -0.068 RESID 107 (R): C 178.780 178.780 178.678 0.102 RESID 107 (R): CA 57.640 57.640 58.588 -0.948 RESID 107 (R): CB 29.310 29.310 29.344 -0.034 RESID 107 (R): H 8.110 8.110 7.754 0.356 RESID 108 (E): N 124.150 124.150 120.090 4.060 RESID 108 (E): HA 2.170 2.170 3.366 -1.196 RESID 108 (E): C 177.220 177.220 178.704 -1.484 RESID 108 (E): CA 59.130 59.130 59.144 -0.014 RESID 108 (E): CB 29.670 29.670 29.193 0.477 RESID 108 (E): H 8.330 8.330 8.017 0.313 RESID 109 (Q): N 117.750 117.750 118.246 -0.496 RESID 109 (Q): HA 3.860 3.860 3.871 -0.011 RESID 109 (Q): C 179.570 179.570 178.608 0.962 RESID 109 (Q): CA 58.840 58.840 59.022 -0.182 RESID 109 (Q): CB 28.060 28.060 28.576 -0.516 RESID 109 (Q): H 7.670 7.670 7.919 -0.249 RESID 110 (E): N 118.560 118.560 119.731 -1.171 RESID 110 (E): HA 3.790 3.790 3.930 -0.140 RESID 110 (E): C 178.860 178.860 178.782 0.078 RESID 110 (E): CA 59.060 59.060 59.167 -0.107 RESID 110 (E): CB 29.560 29.560 29.358 0.202 RESID 110 (E): H 7.820 7.820 7.724 0.096 RESID 111 (A): N 122.870 122.870 121.850 1.020 RESID 111 (A): HA 3.780 3.780 4.005 -0.225 RESID 111 (A): C 179.250 179.250 179.106 0.144 RESID 111 (A): CA 54.770 54.770 54.710 0.060 RESID 111 (A): CB 16.870 16.870 18.378 -1.508 RESID 111 (A): H 7.740 7.740 7.697 0.043 RESID 112 (N): N 114.500 114.500 115.156 -0.656 RESID 112 (N): HA 4.530 4.530 4.316 0.214 RESID 112 (N): C 176.280 176.280 177.322 -1.042 RESID 112 (N): CA 53.360 53.360 55.594 -2.234 RESID 112 (N): CB 37.970 37.970 38.365 -0.395 RESID 112 (N): H 7.910 7.910 7.945 -0.035 RESID 113 (K): N 120.590 120.590 118.145 2.445 RESID 113 (K): HA 4.020 4.020 4.034 -0.014 RESID 113 (K): C 176.340 176.340 176.926 -0.586 RESID 113 (K): CA 58.090 58.090 58.465 -0.376 RESID 113 (K): CB 32.620 32.620 33.110 -0.490 RESID 113 (K): H 7.500 7.500 7.699 -0.199 RESID 114 (D): N 116.100 116.100 117.663 -1.563 RESID 114 (D): HA 4.840 4.840 4.789 0.051 RESID 114 (D): C 176.000 176.000 175.222 0.778 RESID 114 (D): CA 52.600 52.600 53.501 -0.901 RESID 114 (D): CB 40.470 40.470 41.678 -1.208 RESID 114 (D): H 6.850 6.850 7.846 -0.996 RESID 115 (L): N 123.860 123.860 123.683 0.177 RESID 115 (L): HA 4.070 4.070 4.646 -0.576 RESID 115 (L): C 176.310 176.310 177.211 -0.901 RESID 115 (L): CA 57.060 57.060 55.726 1.334 RESID 115 (L): CB 41.640 41.640 42.200 -0.560 RESID 115 (L): H 8.430 8.430 8.606 -0.176 RESID 116 (T): N 103.540 103.540 108.704 -5.164 RESID 116 (T): HA 4.350 4.350 4.292 0.058 RESID 116 (T): C 174.280 174.280 174.897 -0.617 RESID 116 (T): CA 61.720 61.720 62.463 -0.743 RESID 116 (T): CB 69.100 69.100 68.377 0.723 RESID 116 (T): H 7.910 7.910 7.905 0.005 RESID 117 (S): N 116.860 116.860 118.085 -1.225 RESID 117 (S): HA 5.080 5.080 4.890 0.190 RESID 117 (S): CA 52.970 52.970 54.562 -1.592 RESID 117 (S): CB 63.040 63.040 63.811 -0.771 RESID 117 (S): H 7.230 7.230 7.492 -0.262 RESID 118 (P): HA 4.090 4.090 4.203 -0.113 RESID 118 (P): CA 64.550 64.550 65.216 -0.666 RESID 118 (P): CB 31.750 31.750 31.892 -0.142 RESID 119 (D): HA 4.220 4.220 4.331 -0.111 RESID 119 (D): CA 56.940 56.940 57.362 -0.422 RESID 119 (D): CB 40.060 40.060 39.851 0.209 RESID 120 (A): HA 4.040 4.040 3.920 0.120 RESID 120 (A): C 180.430 180.430 179.727 0.703 RESID 120 (A): CA 54.430 54.430 55.072 -0.642 RESID 120 (A): CB 18.050 18.050 18.535 -0.485 RESID 121 (Q): N 116.200 116.200 117.993 -1.793 RESID 121 (Q): HA 3.850 3.850 4.015 -0.165 RESID 121 (Q): C 176.830 176.830 178.721 -1.891 RESID 121 (Q): CA 56.780 56.780 58.222 -1.442 RESID 121 (Q): CB 25.600 25.600 28.020 -2.420 RESID 121 (Q): H 7.220 7.220 7.918 -0.698 RESID 122 (A): N 120.300 120.300 122.888 -2.588 RESID 122 (A): HA 3.850 3.850 4.344 -0.494 RESID 122 (A): C 179.170 179.170 179.634 -0.464 RESID 122 (A): CA 55.420 55.420 55.240 0.180 RESID 122 (A): CB 18.050 18.050 18.393 -0.343 RESID 122 (A): H 8.430 8.430 8.318 0.112 RESID 123 (A): N 117.590 117.590 121.579 -3.989 RESID 123 (A): HA 3.980 3.980 4.125 -0.145 RESID 123 (A): C 180.410 180.410 179.375 1.035 RESID 123 (A): CA 54.970 54.970 55.036 -0.066 RESID 123 (A): CB 18.030 18.030 18.282 -0.251 RESID 123 (A): H 7.630 7.630 7.746 -0.116 RESID 124 (F): N 118.510 118.510 120.235 -1.725 RESID 124 (F): HA 4.630 4.630 4.070 0.560 RESID 124 (F): C 176.900 176.900 177.275 -0.375 RESID 124 (F): CA 57.840 57.840 60.725 -2.885 RESID 124 (F): CB 38.720 38.720 38.763 -0.043 RESID 124 (F): H 7.100 7.100 7.834 -0.734 RESID 125 (Y): N 118.670 118.670 118.152 0.518 RESID 125 (Y): HA 4.250 4.250 3.796 0.454 RESID 125 (Y): C 178.370 178.370 178.145 0.225 RESID 125 (Y): CA 57.920 57.920 62.393 -4.473 RESID 125 (Y): CB 37.580 37.580 37.851 -0.271 RESID 125 (Y): H 9.030 9.030 8.404 0.626 RESID 126 (K): N 117.050 117.050 119.239 -2.189 RESID 126 (K): HA 3.870 3.870 3.933 -0.063 RESID 126 (K): C 179.030 179.030 178.849 0.181 RESID 126 (K): CA 60.560 60.560 60.130 0.430 RESID 126 (K): CB 32.770 32.770 32.352 0.418 RESID 126 (K): H 8.630 8.630 7.852 0.778 RESID 127 (L): N 119.510 119.510 120.039 -0.529 RESID 127 (L): HA 4.230 4.230 4.035 0.195 RESID 127 (L): C 180.090 180.090 179.402 0.688 RESID 127 (L): CA 57.190 57.190 57.858 -0.668 RESID 127 (L): CB 41.890 41.890 41.775 0.115 RESID 127 (L): H 7.050 7.050 7.892 -0.842 RESID 128 (L): N 122.840 122.840 119.060 3.780 RESID 128 (L): HA 3.840 3.840 3.777 0.063 RESID 128 (L): C 179.900 179.900 179.146 0.754 RESID 128 (L): CA 58.340 58.340 57.913 0.428 RESID 128 (L): CB 41.980 41.980 41.472 0.507 RESID 128 (L): H 8.530 8.530 7.608 0.922 RESID 129 (L): N 119.210 119.210 119.066 0.144 RESID 129 (L): HA 3.820 3.820 3.873 -0.053 RESID 129 (L): C 180.680 180.680 179.614 1.066 RESID 129 (L): CA 58.370 58.370 58.065 0.305 RESID 129 (L): CB 40.870 40.870 41.635 -0.765 RESID 129 (L): H 8.300 8.300 7.736 0.564 RESID 130 (Q): N 121.110 121.110 118.417 2.693 RESID 130 (Q): HA 4.040 4.040 4.047 -0.007 RESID 130 (Q): C 177.160 177.160 177.620 -0.460 RESID 130 (Q): CA 58.580 58.580 58.534 0.046 RESID 130 (Q): CB 28.870 28.870 28.903 -0.033 RESID 130 (Q): H 8.040 8.040 7.952 0.088 RESID 131 (S): N 112.190 112.190 112.591 -0.401 RESID 131 (S): HA 4.370 4.370 4.539 -0.169 RESID 131 (S): C 171.790 171.790 173.398 -1.608 RESID 131 (S): CA 58.070 58.070 58.825 -0.755 RESID 131 (S): CB 63.830 63.830 63.271 0.559 RESID 131 (S): H 7.550 7.550 7.963 -0.413 RESID 132 (N): N 112.660 112.660 115.230 -2.570 RESID 132 (N): HA 4.180 4.180 4.360 -0.180 RESID 132 (N): C 173.080 173.080 174.269 -1.189 RESID 132 (N): CA 53.930 53.930 54.474 -0.544 RESID 132 (N): CB 36.330 36.330 35.841 0.489 RESID 132 (N): H 7.640 7.640 7.808 -0.168 RESID 133 (Y): N 114.580 114.580 118.404 -3.824 RESID 133 (Y): HA 5.180 5.180 4.757 0.423 RESID 133 (Y): CA 54.800 54.800 55.730 -0.930 RESID 133 (Y): CB 38.990 38.990 37.965 1.025 RESID 133 (Y): H 8.300 8.300 8.287 0.013 RESID 134 (P): HA 4.020 4.020 4.144 -0.124 RESID 134 (P): CA 65.560 65.560 65.952 -0.392 RESID 134 (P): CB 31.810 31.810 31.981 -0.171 RESID 135 (Q): HA 3.860 3.860 4.136 -0.276 RESID 135 (Q): C 177.590 177.590 178.481 -0.891 RESID 135 (Q): CA 58.740 58.740 59.207 -0.467 RESID 135 (Q): CB 26.860 26.860 28.362 -1.502 RESID 136 (Y): N 119.770 119.770 118.619 1.151 RESID 136 (Y): HA 4.740 4.740 4.297 0.443 RESID 136 (Y): C 178.360 178.360 178.341 0.019 RESID 136 (Y): CA 57.800 57.800 60.858 -3.058 RESID 136 (Y): CB 37.610 37.610 38.144 -0.534 RESID 136 (Y): H 7.190 7.190 8.107 -0.917 RESID 137 (V): N 120.150 120.150 119.589 0.561 RESID 137 (V): HA 3.380 3.380 3.765 -0.385 RESID 137 (V): C 176.300 176.300 178.130 -1.830 RESID 137 (V): CA 65.840 65.840 67.402 -1.562 RESID 137 (V): CB 31.210 31.210 31.330 -0.120 RESID 137 (V): H 7.090 7.090 7.697 -0.607 RESID 138 (V): N 116.790 116.790 119.963 -3.173 RESID 138 (V): HA 3.550 3.550 4.108 -0.558 RESID 138 (V): C 176.590 176.590 178.408 -1.818 RESID 138 (V): CA 66.890 66.890 66.637 0.253 RESID 138 (V): CB 32.060 32.060 30.842 1.218 RESID 138 (V): H 7.040 7.040 8.058 -1.018 RESID 139 (S): N 110.510 110.510 115.173 -4.663 RESID 139 (S): HA 4.120 4.120 4.212 -0.092 RESID 139 (S): C 177.270 177.270 176.145 1.125 RESID 139 (S): CA 61.080 61.080 61.810 -0.730 RESID 139 (S): CB 62.600 62.600 62.946 -0.346 RESID 139 (S): H 7.810 7.810 7.983 -0.173 RESID 140 (R): N 122.490 122.490 121.354 1.136 RESID 140 (R): HA 4.060 4.060 4.162 -0.102 RESID 140 (R): C 177.250 177.250 178.669 -1.419 RESID 140 (R): CA 60.200 60.200 58.995 1.205 RESID 140 (R): CB 30.130 30.130 30.487 -0.357 RESID 140 (R): H 7.680 7.680 7.796 -0.116 RESID 141 (F): N 119.580 119.580 120.568 -0.988 RESID 141 (F): HA 3.860 3.860 4.406 -0.546 RESID 141 (F): C 177.660 177.660 176.474 1.186 RESID 141 (F): CA 61.640 61.640 60.874 0.766 RESID 141 (F): CB 40.070 40.070 39.057 1.013 RESID 141 (F): H 8.730 8.730 8.408 0.322 RESID 142 (E): N 112.170 112.170 116.468 -4.298 RESID 142 (E): HA 3.950 3.950 4.111 -0.161 RESID 142 (E): C 176.440 176.440 176.973 -0.533 RESID 142 (E): CA 56.150 56.150 57.285 -1.135 RESID 142 (E): CB 29.520 29.520 30.172 -0.652 RESID 142 (E): H 7.390 7.390 7.814 -0.424 RESID 143 (T): N 121.890 121.890 118.302 3.588 RESID 143 (T): HA 4.340 4.340 4.623 -0.283 RESID 143 (T): CA 61.900 61.900 60.221 1.679 RESID 143 (T): CB 69.700 69.700 68.250 1.450 RESID 143 (T): H 7.840 7.840 7.621 0.219 RESID 144 (P): HA 4.170 4.170 4.253 -0.083 RESID 144 (P): CA 63.510 63.510 64.034 -0.524 RESID 144 (P): CB 31.810 31.810 31.875 -0.065 RESID 145 (G): C 173.780 173.780 174.606 -0.826 RESID 145 (G): CA 44.870 44.870 44.966 -0.096 RESID 146 (I): N 120.790 120.790 121.184 -0.394 RESID 146 (I): HA 4.030 4.030 4.095 -0.065 RESID 146 (I): C 176.380 176.380 174.833 1.547 RESID 146 (I): CA 60.980 60.980 60.634 0.346 RESID 146 (I): CB 36.220 36.220 39.506 -3.286 RESID 146 (I): H 7.000 7.000 7.430 -0.430 RESID 147 (A): N 132.190 132.190 128.687 3.503 RESID 147 (A): HA 4.030 4.030 4.248 -0.218 RESID 147 (A): C 175.470 175.470 176.132 -0.662 RESID 147 (A): CA 53.420 53.420 52.614 0.806 RESID 147 (A): CB 20.470 20.470 19.524 0.946 RESID 147 (A): H 8.110 8.110 8.395 -0.285 RESID 148 (S): N 111.100 111.100 113.919 -2.819 RESID 148 (S): HA 4.940 4.940 4.794 0.146 RESID 148 (S): C 172.190 172.190 173.371 -1.181 RESID 148 (S): CA 55.480 55.480 57.475 -1.995 RESID 148 (S): CB 65.360 65.360 64.854 0.506 RESID 148 (S): H 8.150 8.150 8.297 -0.147 RESID 149 (S): N 113.180 113.180 117.438 -4.258 RESID 149 (S): HA 4.950 4.950 5.030 -0.080 RESID 149 (S): CA 56.010 56.010 54.434 1.576 RESID 149 (S): CB 62.720 62.720 64.886 -2.166 RESID 149 (S): H 7.840 7.840 7.949 -0.109 RESID 150 (P): HA 4.290 4.290 4.163 0.127 RESID 150 (P): CA 66.490 66.490 65.963 0.527 RESID 150 (P): CB 31.440 31.440 31.660 -0.220 RESID 151 (E): HA 4.090 4.090 4.082 0.008 RESID 151 (E): C 179.370 179.370 179.000 0.370 RESID 151 (E): CA 59.680 59.680 59.969 -0.289 RESID 151 (E): CB 29.890 29.890 29.023 0.867 RESID 152 (C): N 116.520 116.520 118.463 -1.943 RESID 152 (C): HA 4.240 4.240 3.743 0.497 RESID 152 (C): C 176.560 176.560 176.862 -0.302 RESID 152 (C): CA 65.170 65.170 63.543 1.627 RESID 152 (C): CB 28.360 28.360 27.213 1.147 RESID 152 (C): H 7.710 7.710 7.409 0.301 RESID 153 (M): N 118.160 118.160 119.223 -1.063 RESID 153 (M): HA 3.880 3.880 3.699 0.181 RESID 153 (M): C 177.380 177.380 178.176 -0.796 RESID 153 (M): CA 59.500 59.500 59.708 -0.208 RESID 153 (M): CB 32.780 32.780 32.217 0.563 RESID 153 (M): H 8.490 8.490 8.126 0.364 RESID 154 (E): N 119.660 119.660 119.703 -0.043 RESID 154 (E): HA 3.860 3.860 3.961 -0.101 RESID 154 (E): C 179.260 179.260 179.335 -0.075 RESID 154 (E): CA 59.880 59.880 59.419 0.461 RESID 154 (E): CB 29.780 29.780 29.516 0.264 RESID 154 (E): H 8.150 8.150 7.730 0.420 RESID 155 (L): N 121.910 121.910 120.079 1.831 RESID 155 (L): HA 4.050 4.050 3.988 0.062 RESID 155 (L): C 177.760 177.760 179.113 -1.353 RESID 155 (L): CA 57.790 57.790 57.769 0.021 RESID 155 (L): CB 41.380 41.380 41.686 -0.306 RESID 155 (L): H 7.580 7.580 7.674 -0.094 RESID 156 (Y): N 121.320 121.320 119.573 1.747 RESID 156 (Y): HA 3.710 3.710 3.866 -0.156 RESID 156 (Y): C 176.130 176.130 177.273 -1.143 RESID 156 (Y): CA 59.650 59.650 60.873 -1.223 RESID 156 (Y): CB 38.370 38.370 37.492 0.877 RESID 156 (Y): H 8.130 8.130 7.878 0.252 RESID 157 (M): N 117.770 117.770 119.651 -1.881 RESID 157 (M): HA 3.430 3.430 3.569 -0.139 RESID 157 (M): C 177.560 177.560 177.882 -0.322 RESID 157 (M): CA 59.590 59.590 59.776 -0.186 RESID 157 (M): CB 32.830 32.830 32.370 0.460 RESID 157 (M): H 8.320 8.320 7.963 0.356 RESID 158 (E): N 119.230 119.230 118.900 0.330 RESID 158 (E): HA 3.930 3.930 4.082 -0.152 RESID 158 (E): C 178.310 178.310 178.937 -0.627 RESID 158 (E): CA 58.880 58.880 59.261 -0.381 RESID 158 (E): CB 28.660 28.660 29.408 -0.748 RESID 158 (E): H 7.560 7.560 7.805 -0.245 RESID 159 (A): N 122.050 122.050 122.234 -0.184 RESID 159 (A): HA 3.620 3.620 4.041 -0.421 RESID 159 (A): C 178.620 178.620 179.645 -1.025 RESID 159 (A): CA 55.600 55.600 55.052 0.548 RESID 159 (A): CB 19.130 19.130 18.236 0.894 RESID 159 (A): H 8.100 8.100 7.619 0.481 RESID 160 (L): N 116.480 116.480 118.575 -2.095 RESID 160 (L): HA 3.490 3.490 3.686 -0.196 RESID 160 (L): C 179.580 179.580 179.356 0.224 RESID 160 (L): CA 57.340 57.340 57.827 -0.487 RESID 160 (L): CB 42.070 42.070 41.265 0.805 RESID 160 (L): H 8.230 8.230 7.669 0.561 RESID 161 (Q): N 117.810 117.810 117.816 -0.006 RESID 161 (Q): HA 3.370 3.370 3.947 -0.577 RESID 161 (Q): C 179.560 179.560 179.186 0.374 RESID 161 (Q): CA 59.160 59.160 59.068 0.092 RESID 161 (Q): CB 28.170 28.170 28.276 -0.105 RESID 161 (Q): H 7.700 7.700 7.828 -0.128 RESID 162 (R): N 118.560 118.560 119.654 -1.094 RESID 162 (R): HA 3.990 3.990 4.078 -0.088 RESID 162 (R): C 178.470 178.470 178.482 -0.012 RESID 162 (R): CA 59.020 59.020 58.914 0.105 RESID 162 (R): CB 30.430 30.430 30.264 0.166 RESID 162 (R): H 8.040 8.040 7.705 0.335 RESID 163 (I): N 111.020 111.020 111.814 -0.794 RESID 163 (I): HA 4.430 4.430 4.368 0.062 RESID 163 (I): CA 61.110 61.110 60.644 0.466 RESID 163 (I): CB 37.590 37.590 36.900 0.690 RESID 163 (I): H 7.360 7.360 7.583 -0.223 RESID 164 (G): C 174.840 174.840 174.710 0.130 RESID 164 (G): CA 45.650 45.650 45.479 0.171 RESID 165 (R): N 124.060 124.060 121.132 2.928 RESID 165 (R): HA 4.500 4.500 4.502 -0.002 RESID 165 (R): CA 54.740 54.740 54.513 0.227 RESID 165 (R): CB 28.930 28.930 29.740 -0.810 RESID 165 (R): H 8.030 8.030 7.814 0.216 RESID 166 (H): HA 4.310 4.310 4.237 0.073 RESID 166 (H): CA 57.770 57.770 59.706 -1.936 RESID 166 (H): CB 31.680 31.680 30.652 1.028 RESID 167 (S): HA 4.240 4.240 4.028 0.212 RESID 167 (S): CA 61.260 61.260 62.113 -0.853 RESID 167 (S): CB 62.220 62.220 62.709 -0.489 RESID 168 (E): HA 3.990 3.990 4.080 -0.090 RESID 168 (E): CA 59.600 59.600 59.167 0.433 RESID 168 (E): CB 29.840 29.840 29.452 0.388 RESID 169 (A): HA 3.750 3.750 3.727 0.023 RESID 169 (A): C 178.850 178.850 179.087 -0.237 RESID 169 (A): CA 55.080 55.080 55.425 -0.345 RESID 169 (A): CB 18.430 18.430 18.026 0.404 RESID 169 (A): H 7.630 7.630 7.390 0.240 RESID 170 (D): N 118.200 118.200 119.017 -0.817 RESID 170 (D): HA 4.360 4.360 4.162 0.198 RESID 170 (D): C 177.860 177.860 178.257 -0.397 RESID 170 (D): CA 56.720 56.720 57.086 -0.366 RESID 170 (D): CB 40.630 40.630 40.179 0.451 RESID 170 (D): H 8.130 8.130 7.768 0.362 RESID 171 (A): N 122.450 122.450 122.705 -0.255 RESID 171 (A): HA 4.090 4.090 4.043 0.047 RESID 171 (A): C 180.200 180.200 179.637 0.563 RESID 171 (A): CA 54.630 54.630 54.954 -0.324 RESID 171 (A): CB 17.960 17.960 18.690 -0.730 RESID 171 (A): H 7.520 7.520 7.507 0.013 RESID 172 (V): N 119.580 119.580 118.866 0.714 RESID 172 (V): HA 3.710 3.710 3.628 0.082 RESID 172 (V): CA 65.790 65.790 67.175 -1.385 RESID 172 (V): CB 31.480 31.480 31.258 0.222 RESID 172 (V): H 7.620 7.620 7.711 -0.091 RESID 173 (R): HA 3.800 3.800 3.922 -0.122 RESID 173 (R): CA 59.370 59.370 60.079 -0.709 RESID 173 (R): CB 29.730 29.730 29.847 -0.117 RESID 173 (R): H 8.090 8.090 7.912 0.178 RESID 174 (Q): HA 4.040 4.040 4.127 -0.087 RESID 174 (Q): CA 58.120 58.120 59.250 -1.130 RESID 174 (Q): CB 28.840 28.840 28.506 0.334 RESID 175 (N): HA 4.610 4.610 4.428 0.182 RESID 175 (N): CA 54.860 54.860 55.675 -0.814 RESID 175 (N): CB 38.810 38.810 38.004 0.806 RESID 176 (L): HA 4.140 4.140 4.126 0.014 RESID 176 (L): CA 56.680 56.680 57.201 -0.521 RESID 176 (L): CB 42.410 42.410 42.052 0.358 N HA C CA CB H RESID 99 (V): ----- -0.033 ----- 0.648 -1.759 ----- RESID 100 (S): ----- 0.104 ----- -0.998 0.230 ----- RESID 101 (H): ----- 0.083 ----- -0.707 0.807 ----- RESID 102 (A): ----- 0.178 ----- -3.012 0.739 ----- RESID 103 (M): ----- 0.174 ----- -0.072 0.902 ----- RESID 104 (L): ----- 0.059 ----- 0.958 0.663 ----- RESID 105 (A): ----- 0.064 ----- 0.139 -0.487 ----- RESID 106 (T): ----- -0.261 -0.440 -0.120 0.163 ----- RESID 107 (R): 0.495 -0.068 0.102 -0.948 -0.034 0.356 RESID 108 (E): 4.060 -1.196 -1.484 -0.014 0.477 0.313 RESID 109 (Q): -0.496 -0.011 0.962 -0.182 -0.516 -0.249 RESID 110 (E): -1.171 -0.140 0.078 -0.107 0.202 0.096 RESID 111 (A): 1.020 -0.225 0.144 0.060 -1.508 0.043 RESID 112 (N): -0.656 0.214 -1.042 -2.234 -0.395 -0.035 RESID 113 (K): 2.445 -0.014 -0.586 -0.376 -0.490 -0.199 RESID 114 (D): -1.563 0.051 0.778 -0.901 -1.208 -0.996 RESID 115 (L): 0.177 -0.576 -0.901 1.334 -0.560 -0.176 RESID 116 (T): -5.164 0.058 -0.617 -0.743 0.723 0.005 RESID 117 (S): -1.225 0.190 ----- -1.592 -0.771 -0.262 RESID 118 (P): ----- -0.113 ----- -0.666 -0.142 ----- RESID 119 (D): ----- -0.111 ----- -0.422 0.209 ----- RESID 120 (A): ----- 0.120 0.703 -0.642 -0.485 ----- RESID 121 (Q): -1.793 -0.165 -1.891 -1.442 -2.420 -0.698 RESID 122 (A): -2.588 -0.494 -0.464 0.180 -0.343 0.112 RESID 123 (A): -3.989 -0.145 1.035 -0.066 -0.251 -0.116 RESID 124 (F): -1.725 0.560 -0.375 -2.885 -0.043 -0.734 RESID 125 (Y): 0.518 0.454 0.225 -4.473 -0.271 0.626 RESID 126 (K): -2.189 -0.063 0.181 0.430 0.418 0.778 RESID 127 (L): -0.529 0.195 0.688 -0.668 0.115 -0.842 RESID 128 (L): 3.780 0.063 0.754 0.428 0.507 0.922 RESID 129 (L): 0.144 -0.053 1.066 0.305 -0.765 0.564 RESID 130 (Q): 2.693 -0.007 -0.460 0.046 -0.033 0.088 RESID 131 (S): -0.401 -0.169 -1.608 -0.755 0.559 -0.413 RESID 132 (N): -2.570 -0.180 -1.189 -0.544 0.489 -0.168 RESID 133 (Y): -3.824 0.423 ----- -0.930 1.025 0.013 RESID 134 (P): ----- -0.124 ----- -0.392 -0.171 ----- RESID 135 (Q): ----- -0.276 -0.891 -0.467 -1.502 ----- RESID 136 (Y): 1.151 0.443 0.019 -3.058 -0.534 -0.917 RESID 137 (V): 0.561 -0.385 -1.830 -1.562 -0.120 -0.607 RESID 138 (V): -3.173 -0.558 -1.818 0.253 1.218 -1.018 RESID 139 (S): -4.663 -0.092 1.125 -0.730 -0.346 -0.173 RESID 140 (R): 1.136 -0.102 -1.419 1.205 -0.357 -0.116 RESID 141 (F): -0.988 -0.546 1.186 0.766 1.013 0.322 RESID 142 (E): -4.298 -0.161 -0.533 -1.135 -0.652 -0.424 RESID 143 (T): 3.588 -0.283 ----- 1.679 1.450 0.219 RESID 144 (P): ----- -0.083 ----- -0.524 -0.065 ----- RESID 145 (G): ----- ----- -0.826 -0.096 ----- ----- RESID 146 (I): -0.394 -0.065 1.547 0.346 -3.286 -0.430 RESID 147 (A): 3.503 -0.218 -0.662 0.806 0.946 -0.285 RESID 148 (S): -2.819 0.146 -1.181 -1.995 0.506 -0.147 RESID 149 (S): -4.258 -0.080 ----- 1.576 -2.166 -0.109 RESID 150 (P): ----- 0.127 ----- 0.527 -0.220 ----- RESID 151 (E): ----- 0.008 0.370 -0.289 0.867 ----- RESID 152 (C): -1.943 0.497 -0.302 1.627 1.147 0.301 RESID 153 (M): -1.063 0.181 -0.796 -0.208 0.563 0.364 RESID 154 (E): -0.043 -0.101 -0.075 0.461 0.264 0.420 RESID 155 (L): 1.831 0.062 -1.353 0.021 -0.306 -0.094 RESID 156 (Y): 1.747 -0.156 -1.143 -1.223 0.877 0.252 RESID 157 (M): -1.881 -0.139 -0.322 -0.186 0.460 0.356 RESID 158 (E): 0.330 -0.152 -0.627 -0.381 -0.748 -0.245 RESID 159 (A): -0.184 -0.421 -1.025 0.548 0.894 0.481 RESID 160 (L): -2.095 -0.196 0.224 -0.487 0.805 0.561 RESID 161 (Q): -0.006 -0.577 0.374 0.092 -0.105 -0.128 RESID 162 (R): -1.094 -0.088 -0.012 0.105 0.166 0.335 RESID 163 (I): -0.794 0.062 ----- 0.466 0.690 -0.223 RESID 164 (G): ----- ----- 0.130 0.171 ----- ----- RESID 165 (R): 2.928 -0.002 ----- 0.227 -0.810 0.216 RESID 166 (H): ----- 0.073 ----- -1.936 1.028 ----- RESID 167 (S): ----- 0.212 ----- -0.853 -0.489 ----- RESID 168 (E): ----- -0.090 ----- 0.433 0.388 ----- RESID 169 (A): ----- 0.023 -0.237 -0.345 0.404 0.240 RESID 170 (D): -0.817 0.198 -0.397 -0.366 0.451 0.362 RESID 171 (A): -0.255 0.047 0.563 -0.324 -0.730 0.013 RESID 172 (V): 0.714 0.082 ----- -1.385 0.222 -0.091 RESID 173 (R): ----- -0.122 ----- -0.709 -0.117 0.178 RESID 174 (Q): ----- -0.087 ----- -1.130 0.334 ----- RESID 175 (N): ----- 0.182 ----- -0.814 0.806 ----- RESID 176 (L): ----- 0.014 ----- -0.521 0.358 ----- DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 52 Average Difference: 0.535 +/- 2.237 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 81 Average Difference: 0.047 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 52 Average Difference: 0.274 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 79 Average Difference: 0.379 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 77 Average Difference: 0.020 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 54 Average Difference: 0.025 +/- 0.437 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.564 -0.294 RESID 98 (A): CA 52.680 52.680 51.681 0.999 RESID 98 (A): CB 19.140 19.140 19.548 -0.408 RESID 99 (V): HA 4.090 4.090 4.125 -0.035 RESID 99 (V): CA 62.090 62.090 61.468 0.622 RESID 99 (V): CB 32.910 32.910 33.395 -0.485 RESID 100 (S): HA 4.440 4.440 4.335 0.105 RESID 100 (S): CA 58.220 58.220 57.671 0.549 RESID 100 (S): CB 63.900 63.900 65.038 -1.138 RESID 101 (H): HA 4.320 4.320 4.274 0.046 RESID 101 (H): CA 59.360 59.360 59.609 -0.249 RESID 101 (H): CB 30.560 30.560 29.415 1.145 RESID 102 (A): HA 4.290 4.290 4.099 0.191 RESID 102 (A): CA 52.270 52.270 54.942 -2.672 RESID 102 (A): CB 19.120 19.120 18.179 0.941 RESID 103 (M): HA 4.290 4.290 4.007 0.283 RESID 103 (M): CA 57.500 57.500 59.456 -1.956 RESID 103 (M): CB 32.270 32.270 32.425 -0.155 RESID 104 (L): HA 3.990 3.990 3.912 0.078 RESID 104 (L): CA 58.660 58.660 57.882 0.778 RESID 104 (L): CB 41.730 41.730 41.336 0.394 RESID 105 (A): HA 4.070 4.070 4.027 0.043 RESID 105 (A): CA 55.050 55.050 54.888 0.162 RESID 105 (A): CB 17.860 17.860 18.311 -0.451 RESID 106 (T): HA 3.870 3.870 4.144 -0.274 RESID 106 (T): C 176.470 176.470 176.834 -0.364 RESID 106 (T): CA 66.390 66.390 66.594 -0.203 RESID 106 (T): CB 68.680 68.680 68.447 0.233 RESID 107 (R): N 120.110 120.110 120.170 -0.060 RESID 107 (R): HA 4.000 4.000 4.008 -0.008 RESID 107 (R): C 178.780 178.780 178.342 0.438 RESID 107 (R): CA 57.640 57.640 58.748 -1.108 RESID 107 (R): CB 29.310 29.310 29.477 -0.168 RESID 107 (R): H 8.110 8.110 7.748 0.362 RESID 108 (E): N 124.150 124.150 120.112 4.038 RESID 108 (E): HA 2.170 2.170 3.335 -1.165 RESID 108 (E): C 177.220 177.220 178.707 -1.487 RESID 108 (E): CA 59.130 59.130 59.147 -0.017 RESID 108 (E): CB 29.670 29.670 29.214 0.456 RESID 108 (E): H 8.330 8.330 8.034 0.296 RESID 109 (Q): N 117.750 117.750 118.491 -0.741 RESID 109 (Q): HA 3.860 3.860 3.870 -0.010 RESID 109 (Q): C 179.570 179.570 178.681 0.889 RESID 109 (Q): CA 58.840 58.840 58.948 -0.108 RESID 109 (Q): CB 28.060 28.060 28.569 -0.509 RESID 109 (Q): H 7.670 7.670 7.906 -0.236 RESID 110 (E): N 118.560 118.560 118.987 -0.427 RESID 110 (E): HA 3.790 3.790 3.965 -0.175 RESID 110 (E): C 178.860 178.860 178.738 0.122 RESID 110 (E): CA 59.060 59.060 59.023 0.037 RESID 110 (E): CB 29.560 29.560 29.096 0.463 RESID 110 (E): H 7.820 7.820 7.695 0.125 RESID 111 (A): N 122.870 122.870 122.013 0.857 RESID 111 (A): HA 3.780 3.780 3.997 -0.217 RESID 111 (A): C 179.250 179.250 179.359 -0.109 RESID 111 (A): CA 54.770 54.770 54.650 0.120 RESID 111 (A): CB 16.870 16.870 18.323 -1.452 RESID 111 (A): H 7.740 7.740 7.756 -0.016 RESID 112 (N): N 114.500 114.500 114.837 -0.337 RESID 112 (N): HA 4.530 4.530 4.316 0.214 RESID 112 (N): C 176.280 176.280 177.511 -1.231 RESID 112 (N): CA 53.360 53.360 55.479 -2.119 RESID 112 (N): CB 37.970 37.970 38.433 -0.463 RESID 112 (N): H 7.910 7.910 7.940 -0.030 RESID 113 (K): N 120.590 120.590 117.508 3.082 RESID 113 (K): HA 4.020 4.020 4.036 -0.016 RESID 113 (K): C 176.340 176.340 176.925 -0.585 RESID 113 (K): CA 58.090 58.090 58.622 -0.532 RESID 113 (K): CB 32.620 32.620 33.011 -0.391 RESID 113 (K): H 7.500 7.500 7.691 -0.191 RESID 114 (D): N 116.100 116.100 118.163 -2.063 RESID 114 (D): HA 4.840 4.840 4.763 0.077 RESID 114 (D): C 176.000 176.000 175.240 0.760 RESID 114 (D): CA 52.600 52.600 53.351 -0.751 RESID 114 (D): CB 40.470 40.470 41.498 -1.028 RESID 114 (D): H 6.850 6.850 7.828 -0.978 RESID 115 (L): N 123.860 123.860 123.682 0.178 RESID 115 (L): HA 4.070 4.070 4.657 -0.587 RESID 115 (L): C 176.310 176.310 177.167 -0.857 RESID 115 (L): CA 57.060 57.060 55.713 1.347 RESID 115 (L): CB 41.640 41.640 42.170 -0.530 RESID 115 (L): H 8.430 8.430 8.604 -0.174 RESID 116 (T): N 103.540 103.540 108.634 -5.094 RESID 116 (T): HA 4.350 4.350 4.357 -0.007 RESID 116 (T): C 174.280 174.280 175.049 -0.769 RESID 116 (T): CA 61.720 61.720 62.182 -0.462 RESID 116 (T): CB 69.100 69.100 68.246 0.854 RESID 116 (T): H 7.910 7.910 7.909 0.001 RESID 117 (S): N 116.860 116.860 118.266 -1.406 RESID 117 (S): HA 5.080 5.080 4.929 0.151 RESID 117 (S): CA 52.970 52.970 54.692 -1.722 RESID 117 (S): CB 63.040 63.040 64.351 -1.311 RESID 117 (S): H 7.230 7.230 7.445 -0.215 RESID 118 (P): HA 4.090 4.090 4.179 -0.089 RESID 118 (P): CA 64.550 64.550 65.493 -0.943 RESID 118 (P): CB 31.750 31.750 31.991 -0.242 RESID 119 (D): HA 4.220 4.220 4.315 -0.095 RESID 119 (D): CA 56.940 56.940 57.746 -0.806 RESID 119 (D): CB 40.060 40.060 40.629 -0.569 RESID 120 (A): HA 4.040 4.040 4.028 0.012 RESID 120 (A): C 180.430 180.430 180.207 0.223 RESID 120 (A): CA 54.430 54.430 54.995 -0.565 RESID 120 (A): CB 18.050 18.050 18.387 -0.337 RESID 121 (Q): N 116.200 116.200 118.011 -1.811 RESID 121 (Q): HA 3.850 3.850 4.013 -0.163 RESID 121 (Q): C 176.830 176.830 178.723 -1.893 RESID 121 (Q): CA 56.780 56.780 58.226 -1.446 RESID 121 (Q): CB 25.600 25.600 28.018 -2.418 RESID 121 (Q): H 7.220 7.220 7.916 -0.696 RESID 122 (A): N 120.300 120.300 122.925 -2.625 RESID 122 (A): HA 3.850 3.850 4.350 -0.500 RESID 122 (A): C 179.170 179.170 179.652 -0.482 RESID 122 (A): CA 55.420 55.420 55.246 0.174 RESID 122 (A): CB 18.050 18.050 18.399 -0.349 RESID 122 (A): H 8.430 8.430 8.328 0.102 RESID 123 (A): N 117.590 117.590 121.567 -3.977 RESID 123 (A): HA 3.980 3.980 4.129 -0.149 RESID 123 (A): C 180.410 180.410 179.375 1.035 RESID 123 (A): CA 54.970 54.970 55.034 -0.064 RESID 123 (A): CB 18.030 18.030 18.283 -0.253 RESID 123 (A): H 7.630 7.630 7.749 -0.119 RESID 124 (F): N 118.510 118.510 120.261 -1.751 RESID 124 (F): HA 4.630 4.630 4.065 0.565 RESID 124 (F): C 176.900 176.900 177.289 -0.389 RESID 124 (F): CA 57.840 57.840 60.734 -2.894 RESID 124 (F): CB 38.720 38.720 38.756 -0.036 RESID 124 (F): H 7.100 7.100 7.850 -0.750 RESID 125 (Y): N 118.670 118.670 118.124 0.546 RESID 125 (Y): HA 4.250 4.250 3.803 0.447 RESID 125 (Y): C 178.370 178.370 178.152 0.218 RESID 125 (Y): CA 57.920 57.920 62.396 -4.476 RESID 125 (Y): CB 37.580 37.580 37.858 -0.278 RESID 125 (Y): H 9.030 9.030 8.438 0.592 RESID 126 (K): N 117.050 117.050 119.260 -2.210 RESID 126 (K): HA 3.870 3.870 3.937 -0.067 RESID 126 (K): C 179.030 179.030 178.853 0.177 RESID 126 (K): CA 60.560 60.560 60.135 0.425 RESID 126 (K): CB 32.770 32.770 32.356 0.414 RESID 126 (K): H 8.630 8.630 7.842 0.788 RESID 127 (L): N 119.510 119.510 119.992 -0.482 RESID 127 (L): HA 4.230 4.230 4.185 0.045 RESID 127 (L): C 180.090 180.090 179.406 0.684 RESID 127 (L): CA 57.190 57.190 57.832 -0.642 RESID 127 (L): CB 41.890 41.890 41.766 0.124 RESID 127 (L): H 7.050 7.050 7.901 -0.851 RESID 128 (L): N 122.840 122.840 119.045 3.795 RESID 128 (L): HA 3.840 3.840 3.753 0.087 RESID 128 (L): C 179.900 179.900 179.144 0.756 RESID 128 (L): CA 58.340 58.340 57.892 0.447 RESID 128 (L): CB 41.980 41.980 41.449 0.531 RESID 128 (L): H 8.530 8.530 7.622 0.908 RESID 129 (L): N 119.210 119.210 119.073 0.137 RESID 129 (L): HA 3.820 3.820 3.887 -0.067 RESID 129 (L): C 180.680 180.680 179.626 1.054 RESID 129 (L): CA 58.370 58.370 58.073 0.297 RESID 129 (L): CB 40.870 40.870 41.645 -0.775 RESID 129 (L): H 8.300 8.300 7.720 0.580 RESID 130 (Q): N 121.110 121.110 118.440 2.670 RESID 130 (Q): HA 4.040 4.040 4.019 0.021 RESID 130 (Q): C 177.160 177.160 177.727 -0.567 RESID 130 (Q): CA 58.580 58.580 58.670 -0.090 RESID 130 (Q): CB 28.870 28.870 28.897 -0.027 RESID 130 (Q): H 8.040 8.040 8.026 0.014 RESID 131 (S): N 112.190 112.190 113.154 -0.964 RESID 131 (S): HA 4.370 4.370 4.473 -0.103 RESID 131 (S): C 171.790 171.790 173.589 -1.799 RESID 131 (S): CA 58.070 58.070 58.834 -0.764 RESID 131 (S): CB 63.830 63.830 63.483 0.348 RESID 131 (S): H 7.550 7.550 7.822 -0.272 RESID 132 (N): N 112.660 112.660 115.446 -2.786 RESID 132 (N): HA 4.180 4.180 4.381 -0.201 RESID 132 (N): C 173.080 173.080 174.448 -1.368 RESID 132 (N): CA 53.930 53.930 54.423 -0.493 RESID 132 (N): CB 36.330 36.330 36.620 -0.290 RESID 132 (N): H 7.640 7.640 7.745 -0.105 RESID 133 (Y): N 114.580 114.580 117.374 -2.794 RESID 133 (Y): HA 5.180 5.180 4.856 0.324 RESID 133 (Y): CA 54.800 54.800 56.023 -1.223 RESID 133 (Y): CB 38.990 38.990 37.572 1.418 RESID 133 (Y): H 8.300 8.300 8.253 0.047 RESID 134 (P): HA 4.020 4.020 4.186 -0.166 RESID 134 (P): CA 65.560 65.560 65.686 -0.126 RESID 134 (P): CB 31.810 31.810 32.034 -0.224 RESID 135 (Q): HA 3.860 3.860 4.130 -0.270 RESID 135 (Q): C 177.590 177.590 178.843 -1.253 RESID 135 (Q): CA 58.740 58.740 59.221 -0.481 RESID 135 (Q): CB 26.860 26.860 28.000 -1.140 RESID 136 (Y): N 119.770 119.770 119.152 0.618 RESID 136 (Y): HA 4.740 4.740 4.271 0.469 RESID 136 (Y): C 178.360 178.360 178.149 0.211 RESID 136 (Y): CA 57.800 57.800 61.645 -3.845 RESID 136 (Y): CB 37.610 37.610 38.078 -0.468 RESID 136 (Y): H 7.190 7.190 8.157 -0.967 RESID 137 (V): N 120.150 120.150 119.508 0.642 RESID 137 (V): HA 3.380 3.380 3.735 -0.355 RESID 137 (V): C 176.300 176.300 177.984 -1.684 RESID 137 (V): CA 65.840 65.840 67.468 -1.628 RESID 137 (V): CB 31.210 31.210 31.314 -0.104 RESID 137 (V): H 7.090 7.090 7.659 -0.569 RESID 138 (V): N 116.790 116.790 120.337 -3.547 RESID 138 (V): HA 3.550 3.550 3.896 -0.346 RESID 138 (V): C 176.590 176.590 177.880 -1.290 RESID 138 (V): CA 66.890 66.890 67.589 -0.699 RESID 138 (V): CB 32.060 32.060 31.603 0.457 RESID 138 (V): H 7.040 7.040 7.980 -0.940 RESID 139 (S): N 110.510 110.510 115.082 -4.572 RESID 139 (S): HA 4.120 4.120 4.079 0.042 RESID 139 (S): C 177.270 177.270 175.951 1.319 RESID 139 (S): CA 61.080 61.080 62.272 -1.192 RESID 139 (S): CB 62.600 62.600 62.991 -0.391 RESID 139 (S): H 7.810 7.810 7.877 -0.067 RESID 140 (R): N 122.490 122.490 121.300 1.190 RESID 140 (R): HA 4.060 4.060 4.146 -0.086 RESID 140 (R): C 177.250 177.250 178.548 -1.298 RESID 140 (R): CA 60.200 60.200 58.996 1.204 RESID 140 (R): CB 30.130 30.130 30.494 -0.364 RESID 140 (R): H 7.680 7.680 7.766 -0.086 RESID 141 (F): N 119.580 119.580 120.490 -0.910 RESID 141 (F): HA 3.860 3.860 4.368 -0.508 RESID 141 (F): C 177.660 177.660 176.578 1.082 RESID 141 (F): CA 61.640 61.640 60.700 0.940 RESID 141 (F): CB 40.070 40.070 38.893 1.177 RESID 141 (F): H 8.730 8.730 8.397 0.333 RESID 142 (E): N 112.170 112.170 116.582 -4.412 RESID 142 (E): HA 3.950 3.950 4.206 -0.256 RESID 142 (E): C 176.440 176.440 176.953 -0.513 RESID 142 (E): CA 56.150 56.150 57.007 -0.857 RESID 142 (E): CB 29.520 29.520 29.935 -0.415 RESID 142 (E): H 7.390 7.390 7.844 -0.454 RESID 143 (T): N 121.890 121.890 119.051 2.839 RESID 143 (T): HA 4.340 4.340 4.602 -0.262 RESID 143 (T): CA 61.900 61.900 60.083 1.817 RESID 143 (T): CB 69.700 69.700 68.787 0.912 RESID 143 (T): H 7.840 7.840 7.567 0.273 RESID 144 (P): HA 4.170 4.170 4.222 -0.052 RESID 144 (P): CA 63.510 63.510 63.999 -0.490 RESID 144 (P): CB 31.810 31.810 31.811 -0.002 RESID 145 (G): C 173.780 173.780 174.610 -0.830 RESID 145 (G): CA 44.870 44.870 44.949 -0.079 RESID 146 (I): N 120.790 120.790 121.202 -0.412 RESID 146 (I): HA 4.030 4.030 4.088 -0.058 RESID 146 (I): C 176.380 176.380 174.883 1.497 RESID 146 (I): CA 60.980 60.980 60.679 0.301 RESID 146 (I): CB 36.220 36.220 39.422 -3.202 RESID 146 (I): H 7.000 7.000 7.427 -0.427 RESID 147 (A): N 132.190 132.190 128.873 3.317 RESID 147 (A): HA 4.030 4.030 4.268 -0.238 RESID 147 (A): C 175.470 175.470 176.151 -0.681 RESID 147 (A): CA 53.420 53.420 52.601 0.819 RESID 147 (A): CB 20.470 20.470 19.537 0.933 RESID 147 (A): H 8.110 8.110 8.371 -0.261 RESID 148 (S): N 111.100 111.100 114.613 -3.513 RESID 148 (S): HA 4.940 4.940 4.798 0.142 RESID 148 (S): C 172.190 172.190 173.190 -1.000 RESID 148 (S): CA 55.480 55.480 57.392 -1.912 RESID 148 (S): CB 65.360 65.360 64.597 0.763 RESID 148 (S): H 8.150 8.150 8.223 -0.073 RESID 149 (S): N 113.180 113.180 117.051 -3.871 RESID 149 (S): HA 4.950 4.950 5.039 -0.089 RESID 149 (S): CA 56.010 56.010 54.441 1.569 RESID 149 (S): CB 62.720 62.720 64.703 -1.983 RESID 149 (S): H 7.840 7.840 7.770 0.070 RESID 150 (P): HA 4.290 4.290 4.151 0.139 RESID 150 (P): CA 66.490 66.490 65.940 0.550 RESID 150 (P): CB 31.440 31.440 31.681 -0.241 RESID 151 (E): HA 4.090 4.090 4.282 -0.192 RESID 151 (E): C 179.370 179.370 179.140 0.230 RESID 151 (E): CA 59.680 59.680 59.968 -0.288 RESID 151 (E): CB 29.890 29.890 28.996 0.894 RESID 152 (C): N 116.520 116.520 118.522 -2.002 RESID 152 (C): HA 4.240 4.240 3.807 0.433 RESID 152 (C): C 176.560 176.560 176.838 -0.278 RESID 152 (C): CA 65.170 65.170 63.438 1.732 RESID 152 (C): CB 28.360 28.360 26.945 1.415 RESID 152 (C): H 7.710 7.710 7.618 0.092 RESID 153 (M): N 118.160 118.160 119.250 -1.090 RESID 153 (M): HA 3.880 3.880 3.741 0.139 RESID 153 (M): C 177.380 177.380 178.166 -0.786 RESID 153 (M): CA 59.500 59.500 59.814 -0.314 RESID 153 (M): CB 32.780 32.780 32.232 0.548 RESID 153 (M): H 8.490 8.490 8.109 0.381 RESID 154 (E): N 119.660 119.660 119.677 -0.017 RESID 154 (E): HA 3.860 3.860 3.955 -0.095 RESID 154 (E): C 179.260 179.260 179.342 -0.082 RESID 154 (E): CA 59.880 59.880 59.406 0.474 RESID 154 (E): CB 29.780 29.780 29.512 0.268 RESID 154 (E): H 8.150 8.150 7.735 0.415 RESID 155 (L): N 121.910 121.910 120.171 1.739 RESID 155 (L): HA 4.050 4.050 3.995 0.055 RESID 155 (L): C 177.760 177.760 179.132 -1.372 RESID 155 (L): CA 57.790 57.790 57.804 -0.014 RESID 155 (L): CB 41.380 41.380 41.720 -0.340 RESID 155 (L): H 7.580 7.580 7.700 -0.120 RESID 156 (Y): N 121.320 121.320 119.525 1.795 RESID 156 (Y): HA 3.710 3.710 3.917 -0.207 RESID 156 (Y): C 176.130 176.130 177.310 -1.180 RESID 156 (Y): CA 59.650 59.650 60.249 -0.599 RESID 156 (Y): CB 38.370 38.370 37.475 0.895 RESID 156 (Y): H 8.130 8.130 7.852 0.278 RESID 157 (M): N 117.770 117.770 119.671 -1.901 RESID 157 (M): HA 3.430 3.430 3.520 -0.090 RESID 157 (M): C 177.560 177.560 177.908 -0.348 RESID 157 (M): CA 59.590 59.590 59.794 -0.204 RESID 157 (M): CB 32.830 32.830 32.319 0.511 RESID 157 (M): H 8.320 8.320 7.844 0.476 RESID 158 (E): N 119.230 119.230 118.921 0.309 RESID 158 (E): HA 3.930 3.930 4.083 -0.153 RESID 158 (E): C 178.310 178.310 178.959 -0.649 RESID 158 (E): CA 58.880 58.880 59.270 -0.390 RESID 158 (E): CB 28.660 28.660 29.426 -0.766 RESID 158 (E): H 7.560 7.560 7.788 -0.228 RESID 159 (A): N 122.050 122.050 122.281 -0.231 RESID 159 (A): HA 3.620 3.620 4.066 -0.446 RESID 159 (A): C 178.620 178.620 179.681 -1.061 RESID 159 (A): CA 55.600 55.600 55.082 0.518 RESID 159 (A): CB 19.130 19.130 18.285 0.845 RESID 159 (A): H 8.100 8.100 7.648 0.452 RESID 160 (L): N 116.480 116.480 118.648 -2.168 RESID 160 (L): HA 3.490 3.490 3.720 -0.230 RESID 160 (L): C 179.580 179.580 179.377 0.203 RESID 160 (L): CA 57.340 57.340 57.865 -0.525 RESID 160 (L): CB 42.070 42.070 41.284 0.786 RESID 160 (L): H 8.230 8.230 7.759 0.471 RESID 161 (Q): N 117.810 117.810 117.703 0.107 RESID 161 (Q): HA 3.370 3.370 3.875 -0.505 RESID 161 (Q): C 179.560 179.560 178.989 0.571 RESID 161 (Q): CA 59.160 59.160 59.097 0.063 RESID 161 (Q): CB 28.170 28.170 28.393 -0.223 RESID 161 (Q): H 7.700 7.700 7.871 -0.171 RESID 162 (R): N 118.560 118.560 119.714 -1.154 RESID 162 (R): HA 3.990 3.990 4.081 -0.091 RESID 162 (R): C 178.470 178.470 178.488 -0.018 RESID 162 (R): CA 59.020 59.020 58.951 0.069 RESID 162 (R): CB 30.430 30.430 30.288 0.142 RESID 162 (R): H 8.040 8.040 7.736 0.304 RESID 163 (I): N 111.020 111.020 111.719 -0.699 RESID 163 (I): HA 4.430 4.430 4.404 0.026 RESID 163 (I): CA 61.110 61.110 60.592 0.518 RESID 163 (I): CB 37.590 37.590 37.064 0.526 RESID 163 (I): H 7.360 7.360 7.600 -0.240 RESID 164 (G): C 174.840 174.840 174.647 0.193 RESID 164 (G): CA 45.650 45.650 45.437 0.214 RESID 165 (R): N 124.060 124.060 120.561 3.499 RESID 165 (R): HA 4.500 4.500 4.494 0.006 RESID 165 (R): CA 54.740 54.740 54.719 0.021 RESID 165 (R): CB 28.930 28.930 29.317 -0.387 RESID 165 (R): H 8.030 8.030 7.792 0.238 RESID 166 (H): HA 4.310 4.310 4.263 0.047 RESID 166 (H): CA 57.770 57.770 60.208 -2.438 RESID 166 (H): CB 31.680 31.680 29.853 1.827 RESID 167 (S): HA 4.240 4.240 3.988 0.252 RESID 167 (S): CA 61.260 61.260 62.624 -1.364 RESID 167 (S): CB 62.220 62.220 62.504 -0.284 RESID 168 (E): HA 3.990 3.990 3.990 0.000 RESID 168 (E): CA 59.600 59.600 59.115 0.485 RESID 168 (E): CB 29.840 29.840 29.287 0.553 RESID 169 (A): HA 3.750 3.750 3.673 0.077 RESID 169 (A): C 178.850 178.850 178.790 0.060 RESID 169 (A): CA 55.080 55.080 55.452 -0.371 RESID 169 (A): CB 18.430 18.430 17.875 0.555 RESID 169 (A): H 7.630 7.630 7.381 0.249 RESID 170 (D): N 118.200 118.200 119.194 -0.994 RESID 170 (D): HA 4.360 4.360 4.157 0.203 RESID 170 (D): C 177.860 177.860 177.781 0.079 RESID 170 (D): CA 56.720 56.720 56.956 -0.236 RESID 170 (D): CB 40.630 40.630 40.569 0.062 RESID 170 (D): H 8.130 8.130 7.653 0.477 RESID 171 (A): N 122.450 122.450 122.291 0.159 RESID 171 (A): HA 4.090 4.090 4.047 0.043 RESID 171 (A): C 180.200 180.200 179.871 0.329 RESID 171 (A): CA 54.630 54.630 54.929 -0.299 RESID 171 (A): CB 17.960 17.960 18.598 -0.638 RESID 171 (A): H 7.520 7.520 7.437 0.083 RESID 172 (V): N 119.580 119.580 119.161 0.419 RESID 172 (V): HA 3.710 3.710 3.738 -0.028 RESID 172 (V): CA 65.790 65.790 66.321 -0.531 RESID 172 (V): CB 31.480 31.480 31.391 0.089 RESID 172 (V): H 7.620 7.620 7.689 -0.069 RESID 173 (R): HA 3.800 3.800 3.858 -0.058 RESID 173 (R): CA 59.370 59.370 59.669 -0.299 RESID 173 (R): CB 29.730 29.730 30.028 -0.298 RESID 173 (R): H 8.090 8.090 7.928 0.162 RESID 174 (Q): HA 4.040 4.040 3.996 0.044 RESID 174 (Q): CA 58.120 58.120 58.973 -0.853 RESID 174 (Q): CB 28.840 28.840 28.468 0.372 RESID 175 (N): HA 4.610 4.610 4.519 0.091 RESID 175 (N): CA 54.860 54.860 55.861 -1.001 RESID 175 (N): CB 38.810 38.810 38.261 0.549 RESID 176 (L): HA 4.140 4.140 4.056 0.084 RESID 176 (L): CA 56.680 56.680 57.339 -0.659 RESID 176 (L): CB 42.410 42.410 41.679 0.731 N HA C CA CB H RESID 99 (V): ----- -0.035 ----- 0.622 -0.485 ----- RESID 100 (S): ----- 0.105 ----- 0.549 -1.138 ----- RESID 101 (H): ----- 0.046 ----- -0.249 1.145 ----- RESID 102 (A): ----- 0.191 ----- -2.672 0.941 ----- RESID 103 (M): ----- 0.283 ----- -1.956 -0.155 ----- RESID 104 (L): ----- 0.078 ----- 0.778 0.394 ----- RESID 105 (A): ----- 0.043 ----- 0.162 -0.451 ----- RESID 106 (T): ----- -0.274 -0.364 -0.203 0.233 ----- RESID 107 (R): -0.060 -0.008 0.438 -1.108 -0.168 0.362 RESID 108 (E): 4.038 -1.165 -1.487 -0.017 0.456 0.296 RESID 109 (Q): -0.741 -0.010 0.889 -0.108 -0.509 -0.236 RESID 110 (E): -0.427 -0.175 0.122 0.037 0.463 0.125 RESID 111 (A): 0.857 -0.217 -0.109 0.120 -1.452 -0.016 RESID 112 (N): -0.337 0.214 -1.231 -2.119 -0.463 -0.030 RESID 113 (K): 3.082 -0.016 -0.585 -0.532 -0.391 -0.191 RESID 114 (D): -2.063 0.077 0.760 -0.751 -1.028 -0.978 RESID 115 (L): 0.178 -0.587 -0.857 1.347 -0.530 -0.174 RESID 116 (T): -5.094 -0.007 -0.769 -0.462 0.854 0.001 RESID 117 (S): -1.406 0.151 ----- -1.722 -1.311 -0.215 RESID 118 (P): ----- -0.089 ----- -0.943 -0.242 ----- RESID 119 (D): ----- -0.095 ----- -0.806 -0.569 ----- RESID 120 (A): ----- 0.012 0.223 -0.565 -0.337 ----- RESID 121 (Q): -1.811 -0.163 -1.893 -1.446 -2.418 -0.696 RESID 122 (A): -2.625 -0.500 -0.482 0.174 -0.349 0.102 RESID 123 (A): -3.977 -0.149 1.035 -0.064 -0.253 -0.119 RESID 124 (F): -1.751 0.565 -0.389 -2.894 -0.036 -0.750 RESID 125 (Y): 0.546 0.447 0.218 -4.476 -0.278 0.592 RESID 126 (K): -2.210 -0.067 0.177 0.425 0.414 0.788 RESID 127 (L): -0.482 0.045 0.684 -0.642 0.124 -0.851 RESID 128 (L): 3.795 0.087 0.756 0.447 0.531 0.908 RESID 129 (L): 0.137 -0.067 1.054 0.297 -0.775 0.580 RESID 130 (Q): 2.670 0.021 -0.567 -0.090 -0.027 0.014 RESID 131 (S): -0.964 -0.103 -1.799 -0.764 0.348 -0.272 RESID 132 (N): -2.786 -0.201 -1.368 -0.493 -0.290 -0.105 RESID 133 (Y): -2.794 0.324 ----- -1.223 1.418 0.047 RESID 134 (P): ----- -0.166 ----- -0.126 -0.224 ----- RESID 135 (Q): ----- -0.270 -1.253 -0.481 -1.140 ----- RESID 136 (Y): 0.618 0.469 0.211 -3.845 -0.468 -0.967 RESID 137 (V): 0.642 -0.355 -1.684 -1.628 -0.104 -0.569 RESID 138 (V): -3.547 -0.346 -1.290 -0.699 0.457 -0.940 RESID 139 (S): -4.572 0.042 1.319 -1.192 -0.391 -0.067 RESID 140 (R): 1.190 -0.086 -1.298 1.204 -0.364 -0.086 RESID 141 (F): -0.910 -0.508 1.082 0.940 1.177 0.333 RESID 142 (E): -4.412 -0.256 -0.513 -0.857 -0.415 -0.454 RESID 143 (T): 2.839 -0.262 ----- 1.817 0.912 0.273 RESID 144 (P): ----- -0.052 ----- -0.490 -0.002 ----- RESID 145 (G): ----- ----- -0.830 -0.079 ----- ----- RESID 146 (I): -0.412 -0.058 1.497 0.301 -3.202 -0.427 RESID 147 (A): 3.317 -0.238 -0.681 0.819 0.933 -0.261 RESID 148 (S): -3.513 0.142 -1.000 -1.912 0.763 -0.073 RESID 149 (S): -3.871 -0.089 ----- 1.569 -1.983 0.070 RESID 150 (P): ----- 0.139 ----- 0.550 -0.241 ----- RESID 151 (E): ----- -0.192 0.230 -0.288 0.894 ----- RESID 152 (C): -2.002 0.433 -0.278 1.732 1.415 0.092 RESID 153 (M): -1.090 0.139 -0.786 -0.314 0.548 0.381 RESID 154 (E): -0.017 -0.095 -0.082 0.474 0.268 0.415 RESID 155 (L): 1.739 0.055 -1.372 -0.014 -0.340 -0.120 RESID 156 (Y): 1.795 -0.207 -1.180 -0.599 0.895 0.278 RESID 157 (M): -1.901 -0.090 -0.348 -0.204 0.511 0.476 RESID 158 (E): 0.309 -0.153 -0.649 -0.390 -0.766 -0.228 RESID 159 (A): -0.231 -0.446 -1.061 0.518 0.845 0.452 RESID 160 (L): -2.168 -0.230 0.203 -0.525 0.786 0.471 RESID 161 (Q): 0.107 -0.505 0.571 0.063 -0.223 -0.171 RESID 162 (R): -1.154 -0.091 -0.018 0.069 0.142 0.304 RESID 163 (I): -0.699 0.026 ----- 0.518 0.526 -0.240 RESID 164 (G): ----- ----- 0.193 0.214 ----- ----- RESID 165 (R): 3.499 0.006 ----- 0.021 -0.387 0.238 RESID 166 (H): ----- 0.047 ----- -2.438 1.827 ----- RESID 167 (S): ----- 0.252 ----- -1.364 -0.284 ----- RESID 168 (E): ----- 0.000 ----- 0.485 0.553 ----- RESID 169 (A): ----- 0.077 0.060 -0.371 0.555 0.249 RESID 170 (D): -0.994 0.203 0.079 -0.236 0.062 0.477 RESID 171 (A): 0.159 0.043 0.329 -0.299 -0.638 0.083 RESID 172 (V): 0.419 -0.028 ----- -0.531 0.089 -0.069 RESID 173 (R): ----- -0.058 ----- -0.299 -0.298 0.162 RESID 174 (Q): ----- 0.044 ----- -0.853 0.372 ----- RESID 175 (N): ----- 0.091 ----- -1.001 0.549 ----- RESID 176 (L): ----- 0.084 ----- -0.659 0.731 ----- DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 52 Average Difference: 0.559 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 81 Average Difference: 0.045 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 52 Average Difference: 0.271 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 79 Average Difference: 0.389 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 77 Average Difference: 0.031 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 54 Average Difference: 0.014 +/- 0.431 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.370 -0.100 RESID 98 (A): CA 52.680 52.680 52.290 0.390 RESID 98 (A): CB 19.140 19.140 19.415 -0.275 RESID 99 (V): HA 4.090 4.090 4.218 -0.128 RESID 99 (V): CA 62.090 62.090 61.864 0.226 RESID 99 (V): CB 32.910 32.910 35.441 -2.531 RESID 100 (S): HA 4.440 4.440 4.518 -0.078 RESID 100 (S): CA 58.220 58.220 57.283 0.937 RESID 100 (S): CB 63.900 63.900 63.421 0.479 RESID 101 (H): HA 4.320 4.320 4.365 -0.045 RESID 101 (H): CA 59.360 59.360 58.300 1.060 RESID 101 (H): CB 30.560 30.560 29.877 0.683 RESID 102 (A): HA 4.290 4.290 4.064 0.226 RESID 102 (A): CA 52.270 52.270 54.717 -2.446 RESID 102 (A): CB 19.120 19.120 18.072 1.048 RESID 103 (M): HA 4.290 4.290 4.022 0.268 RESID 103 (M): CA 57.500 57.500 58.921 -1.421 RESID 103 (M): CB 32.270 32.270 32.350 -0.080 RESID 104 (L): HA 3.990 3.990 3.920 0.070 RESID 104 (L): CA 58.660 58.660 57.824 0.836 RESID 104 (L): CB 41.730 41.730 41.568 0.162 RESID 105 (A): HA 4.070 4.070 4.037 0.033 RESID 105 (A): CA 55.050 55.050 54.811 0.239 RESID 105 (A): CB 17.860 17.860 18.483 -0.623 RESID 106 (T): HA 3.870 3.870 4.042 -0.172 RESID 106 (T): C 176.470 176.470 177.023 -0.553 RESID 106 (T): CA 66.390 66.390 66.781 -0.391 RESID 106 (T): CB 68.680 68.680 68.716 -0.036 RESID 107 (R): N 120.110 120.110 120.168 -0.058 RESID 107 (R): HA 4.000 4.000 4.044 -0.044 RESID 107 (R): C 178.780 178.780 178.528 0.252 RESID 107 (R): CA 57.640 57.640 59.644 -2.004 RESID 107 (R): CB 29.310 29.310 30.160 -0.850 RESID 107 (R): H 8.110 8.110 7.692 0.418 RESID 108 (E): N 124.150 124.150 120.450 3.700 RESID 108 (E): HA 2.170 2.170 3.437 -1.267 RESID 108 (E): C 177.220 177.220 178.468 -1.248 RESID 108 (E): CA 59.130 59.130 59.331 -0.201 RESID 108 (E): CB 29.670 29.670 29.262 0.408 RESID 108 (E): H 8.330 8.330 7.976 0.354 RESID 109 (Q): N 117.750 117.750 118.380 -0.630 RESID 109 (Q): HA 3.860 3.860 3.844 0.016 RESID 109 (Q): C 179.570 179.570 178.163 1.407 RESID 109 (Q): CA 58.840 58.840 58.961 -0.121 RESID 109 (Q): CB 28.060 28.060 28.530 -0.471 RESID 109 (Q): H 7.670 7.670 8.071 -0.401 RESID 110 (E): N 118.560 118.560 119.822 -1.262 RESID 110 (E): HA 3.790 3.790 3.914 -0.124 RESID 110 (E): C 178.860 178.860 178.582 0.278 RESID 110 (E): CA 59.060 59.060 59.233 -0.173 RESID 110 (E): CB 29.560 29.560 29.568 -0.008 RESID 110 (E): H 7.820 7.820 7.610 0.210 RESID 111 (A): N 122.870 122.870 121.620 1.250 RESID 111 (A): HA 3.780 3.780 3.911 -0.131 RESID 111 (A): C 179.250 179.250 179.505 -0.255 RESID 111 (A): CA 54.770 54.770 54.979 -0.209 RESID 111 (A): CB 16.870 16.870 18.233 -1.363 RESID 111 (A): H 7.740 7.740 7.647 0.093 RESID 112 (N): N 114.500 114.500 115.132 -0.632 RESID 112 (N): HA 4.530 4.530 4.325 0.205 RESID 112 (N): C 176.280 176.280 177.496 -1.216 RESID 112 (N): CA 53.360 53.360 55.135 -1.775 RESID 112 (N): CB 37.970 37.970 38.000 -0.030 RESID 112 (N): H 7.910 7.910 7.954 -0.044 RESID 113 (K): N 120.590 120.590 118.822 1.768 RESID 113 (K): HA 4.020 4.020 4.065 -0.045 RESID 113 (K): C 176.340 176.340 176.905 -0.565 RESID 113 (K): CA 58.090 58.090 58.571 -0.481 RESID 113 (K): CB 32.620 32.620 33.012 -0.392 RESID 113 (K): H 7.500 7.500 7.744 -0.244 RESID 114 (D): N 116.100 116.100 118.098 -1.998 RESID 114 (D): HA 4.840 4.840 4.760 0.080 RESID 114 (D): C 176.000 176.000 175.273 0.727 RESID 114 (D): CA 52.600 52.600 53.328 -0.729 RESID 114 (D): CB 40.470 40.470 41.518 -1.048 RESID 114 (D): H 6.850 6.850 7.805 -0.955 RESID 115 (L): N 123.860 123.860 123.524 0.336 RESID 115 (L): HA 4.070 4.070 4.661 -0.591 RESID 115 (L): C 176.310 176.310 176.947 -0.637 RESID 115 (L): CA 57.060 57.060 55.726 1.334 RESID 115 (L): CB 41.640 41.640 41.948 -0.308 RESID 115 (L): H 8.430 8.430 8.562 -0.132 RESID 116 (T): N 103.540 103.540 108.139 -4.599 RESID 116 (T): HA 4.350 4.350 4.331 0.019 RESID 116 (T): C 174.280 174.280 174.877 -0.597 RESID 116 (T): CA 61.720 61.720 62.053 -0.333 RESID 116 (T): CB 69.100 69.100 68.546 0.554 RESID 116 (T): H 7.910 7.910 7.859 0.051 RESID 117 (S): N 116.860 116.860 118.458 -1.598 RESID 117 (S): HA 5.080 5.080 4.866 0.214 RESID 117 (S): CA 52.970 52.970 54.876 -1.906 RESID 117 (S): CB 63.040 63.040 63.871 -0.831 RESID 117 (S): H 7.230 7.230 7.522 -0.292 RESID 118 (P): HA 4.090 4.090 4.210 -0.120 RESID 118 (P): CA 64.550 64.550 65.567 -1.017 RESID 118 (P): CB 31.750 31.750 31.997 -0.246 RESID 119 (D): HA 4.220 4.220 4.310 -0.090 RESID 119 (D): CA 56.940 56.940 57.872 -0.932 RESID 119 (D): CB 40.060 40.060 40.596 -0.536 RESID 120 (A): HA 4.040 4.040 3.944 0.096 RESID 120 (A): C 180.430 180.430 179.997 0.433 RESID 120 (A): CA 54.430 54.430 54.977 -0.547 RESID 120 (A): CB 18.050 18.050 18.570 -0.520 RESID 121 (Q): N 116.200 116.200 117.998 -1.798 RESID 121 (Q): HA 3.850 3.850 4.014 -0.164 RESID 121 (Q): C 176.830 176.830 178.722 -1.892 RESID 121 (Q): CA 56.780 56.780 58.224 -1.444 RESID 121 (Q): CB 25.600 25.600 28.022 -2.422 RESID 121 (Q): H 7.220 7.220 7.933 -0.713 RESID 122 (A): N 120.300 120.300 122.911 -2.611 RESID 122 (A): HA 3.850 3.850 4.339 -0.489 RESID 122 (A): C 179.170 179.170 179.644 -0.474 RESID 122 (A): CA 55.420 55.420 55.246 0.174 RESID 122 (A): CB 18.050 18.050 18.386 -0.336 RESID 122 (A): H 8.430 8.430 8.325 0.105 RESID 123 (A): N 117.590 117.590 121.569 -3.979 RESID 123 (A): HA 3.980 3.980 4.126 -0.146 RESID 123 (A): C 180.410 180.410 179.386 1.024 RESID 123 (A): CA 54.970 54.970 55.034 -0.064 RESID 123 (A): CB 18.030 18.030 18.285 -0.255 RESID 123 (A): H 7.630 7.630 7.748 -0.118 RESID 124 (F): N 118.510 118.510 120.239 -1.729 RESID 124 (F): HA 4.630 4.630 4.076 0.554 RESID 124 (F): C 176.900 176.900 177.293 -0.393 RESID 124 (F): CA 57.840 57.840 60.618 -2.778 RESID 124 (F): CB 38.720 38.720 38.762 -0.042 RESID 124 (F): H 7.100 7.100 7.820 -0.720 RESID 125 (Y): N 118.670 118.670 118.203 0.467 RESID 125 (Y): HA 4.250 4.250 3.786 0.464 RESID 125 (Y): C 178.370 178.370 178.137 0.233 RESID 125 (Y): CA 57.920 57.920 62.386 -4.466 RESID 125 (Y): CB 37.580 37.580 37.849 -0.269 RESID 125 (Y): H 9.030 9.030 8.455 0.575 RESID 126 (K): N 117.050 117.050 119.370 -2.320 RESID 126 (K): HA 3.870 3.870 3.963 -0.093 RESID 126 (K): C 179.030 179.030 179.043 -0.013 RESID 126 (K): CA 60.560 60.560 59.865 0.695 RESID 126 (K): CB 32.770 32.770 32.214 0.556 RESID 126 (K): H 8.630 8.630 7.834 0.796 RESID 127 (L): N 119.510 119.510 120.555 -1.045 RESID 127 (L): HA 4.230 4.230 4.024 0.206 RESID 127 (L): C 180.090 180.090 179.311 0.779 RESID 127 (L): CA 57.190 57.190 57.878 -0.688 RESID 127 (L): CB 41.890 41.890 41.986 -0.096 RESID 127 (L): H 7.050 7.050 7.886 -0.836 RESID 128 (L): N 122.840 122.840 119.049 3.791 RESID 128 (L): HA 3.840 3.840 3.760 0.080 RESID 128 (L): C 179.900 179.900 179.105 0.795 RESID 128 (L): CA 58.340 58.340 57.973 0.367 RESID 128 (L): CB 41.980 41.980 41.508 0.472 RESID 128 (L): H 8.530 8.530 7.593 0.937 RESID 129 (L): N 119.210 119.210 119.004 0.206 RESID 129 (L): HA 3.820 3.820 3.880 -0.060 RESID 129 (L): C 180.680 180.680 179.627 1.053 RESID 129 (L): CA 58.370 58.370 58.033 0.337 RESID 129 (L): CB 40.870 40.870 41.628 -0.758 RESID 129 (L): H 8.300 8.300 7.708 0.592 RESID 130 (Q): N 121.110 121.110 119.132 1.978 RESID 130 (Q): HA 4.040 4.040 4.008 0.032 RESID 130 (Q): C 177.160 177.160 178.040 -0.880 RESID 130 (Q): CA 58.580 58.580 58.596 -0.016 RESID 130 (Q): CB 28.870 28.870 28.778 0.092 RESID 130 (Q): H 8.040 8.040 8.023 0.017 RESID 131 (S): N 112.190 112.190 112.320 -0.130 RESID 131 (S): HA 4.370 4.370 4.568 -0.198 RESID 131 (S): C 171.790 171.790 173.795 -2.005 RESID 131 (S): CA 58.070 58.070 58.353 -0.283 RESID 131 (S): CB 63.830 63.830 63.448 0.382 RESID 131 (S): H 7.550 7.550 7.964 -0.414 RESID 132 (N): N 112.660 112.660 118.612 -5.952 RESID 132 (N): HA 4.180 4.180 4.249 -0.069 RESID 132 (N): C 173.080 173.080 173.624 -0.544 RESID 132 (N): CA 53.930 53.930 54.628 -0.698 RESID 132 (N): CB 36.330 36.330 36.638 -0.308 RESID 132 (N): H 7.640 7.640 7.856 -0.216 RESID 133 (Y): N 114.580 114.580 118.534 -3.954 RESID 133 (Y): HA 5.180 5.180 4.822 0.358 RESID 133 (Y): CA 54.800 54.800 55.828 -1.028 RESID 133 (Y): CB 38.990 38.990 37.700 1.290 RESID 133 (Y): H 8.300 8.300 8.313 -0.013 RESID 134 (P): HA 4.020 4.020 4.169 -0.149 RESID 134 (P): CA 65.560 65.560 65.663 -0.103 RESID 134 (P): CB 31.810 31.810 32.013 -0.203 RESID 135 (Q): HA 3.860 3.860 4.134 -0.274 RESID 135 (Q): C 177.590 177.590 178.869 -1.279 RESID 135 (Q): CA 58.740 58.740 59.232 -0.492 RESID 135 (Q): CB 26.860 26.860 28.005 -1.145 RESID 136 (Y): N 119.770 119.770 119.492 0.278 RESID 136 (Y): HA 4.740 4.740 4.294 0.446 RESID 136 (Y): C 178.360 178.360 178.157 0.203 RESID 136 (Y): CA 57.800 57.800 60.620 -2.820 RESID 136 (Y): CB 37.610 37.610 38.057 -0.447 RESID 136 (Y): H 7.190 7.190 8.147 -0.957 RESID 137 (V): N 120.150 120.150 119.302 0.848 RESID 137 (V): HA 3.380 3.380 3.672 -0.292 RESID 137 (V): C 176.300 176.300 178.135 -1.835 RESID 137 (V): CA 65.840 65.840 66.953 -1.113 RESID 137 (V): CB 31.210 31.210 31.523 -0.313 RESID 137 (V): H 7.090 7.090 7.617 -0.527 RESID 138 (V): N 116.790 116.790 119.816 -3.026 RESID 138 (V): HA 3.550 3.550 3.955 -0.405 RESID 138 (V): C 176.590 176.590 178.225 -1.635 RESID 138 (V): CA 66.890 66.890 66.482 0.408 RESID 138 (V): CB 32.060 32.060 30.903 1.157 RESID 138 (V): H 7.040 7.040 7.964 -0.924 RESID 139 (S): N 110.510 110.510 115.125 -4.615 RESID 139 (S): HA 4.120 4.120 4.110 0.010 RESID 139 (S): C 177.270 177.270 176.463 0.807 RESID 139 (S): CA 61.080 61.080 61.582 -0.502 RESID 139 (S): CB 62.600 62.600 63.117 -0.517 RESID 139 (S): H 7.810 7.810 7.940 -0.130 RESID 140 (R): N 122.490 122.490 121.407 1.083 RESID 140 (R): HA 4.060 4.060 4.116 -0.056 RESID 140 (R): C 177.250 177.250 178.874 -1.624 RESID 140 (R): CA 60.200 60.200 59.233 0.967 RESID 140 (R): CB 30.130 30.130 30.261 -0.131 RESID 140 (R): H 7.680 7.680 7.831 -0.151 RESID 141 (F): N 119.580 119.580 120.430 -0.850 RESID 141 (F): HA 3.860 3.860 4.369 -0.509 RESID 141 (F): C 177.660 177.660 176.455 1.205 RESID 141 (F): CA 61.640 61.640 60.843 0.798 RESID 141 (F): CB 40.070 40.070 38.959 1.111 RESID 141 (F): H 8.730 8.730 8.329 0.401 RESID 142 (E): N 112.170 112.170 116.625 -4.455 RESID 142 (E): HA 3.950 3.950 4.179 -0.229 RESID 142 (E): C 176.440 176.440 176.823 -0.383 RESID 142 (E): CA 56.150 56.150 57.225 -1.075 RESID 142 (E): CB 29.520 29.520 30.070 -0.550 RESID 142 (E): H 7.390 7.390 7.765 -0.375 RESID 143 (T): N 121.890 121.890 118.548 3.342 RESID 143 (T): HA 4.340 4.340 4.569 -0.229 RESID 143 (T): CA 61.900 61.900 60.589 1.311 RESID 143 (T): CB 69.700 69.700 68.593 1.107 RESID 143 (T): H 7.840 7.840 7.567 0.273 RESID 144 (P): HA 4.170 4.170 4.237 -0.067 RESID 144 (P): CA 63.510 63.510 63.901 -0.391 RESID 144 (P): CB 31.810 31.810 31.950 -0.140 RESID 145 (G): C 173.780 173.780 174.611 -0.831 RESID 145 (G): CA 44.870 44.870 44.959 -0.090 RESID 146 (I): N 120.790 120.790 121.221 -0.431 RESID 146 (I): HA 4.030 4.030 4.090 -0.060 RESID 146 (I): C 176.380 176.380 174.861 1.519 RESID 146 (I): CA 60.980 60.980 60.666 0.314 RESID 146 (I): CB 36.220 36.220 39.456 -3.236 RESID 146 (I): H 7.000 7.000 7.422 -0.422 RESID 147 (A): N 132.190 132.190 128.939 3.251 RESID 147 (A): HA 4.030 4.030 4.266 -0.236 RESID 147 (A): C 175.470 175.470 176.352 -0.882 RESID 147 (A): CA 53.420 53.420 52.638 0.782 RESID 147 (A): CB 20.470 20.470 19.615 0.855 RESID 147 (A): H 8.110 8.110 8.383 -0.273 RESID 148 (S): N 111.100 111.100 114.727 -3.627 RESID 148 (S): HA 4.940 4.940 4.776 0.164 RESID 148 (S): C 172.190 172.190 173.197 -1.007 RESID 148 (S): CA 55.480 55.480 57.300 -1.820 RESID 148 (S): CB 65.360 65.360 64.541 0.819 RESID 148 (S): H 8.150 8.150 8.302 -0.152 RESID 149 (S): N 113.180 113.180 117.170 -3.990 RESID 149 (S): HA 4.950 4.950 5.076 -0.126 RESID 149 (S): CA 56.010 56.010 54.375 1.635 RESID 149 (S): CB 62.720 62.720 64.782 -2.062 RESID 149 (S): H 7.840 7.840 8.101 -0.261 RESID 150 (P): HA 4.290 4.290 4.165 0.125 RESID 150 (P): CA 66.490 66.490 65.895 0.595 RESID 150 (P): CB 31.440 31.440 31.684 -0.244 RESID 151 (E): HA 4.090 4.090 4.020 0.070 RESID 151 (E): C 179.370 179.370 178.950 0.420 RESID 151 (E): CA 59.680 59.680 59.369 0.311 RESID 151 (E): CB 29.890 29.890 29.278 0.612 RESID 152 (C): N 116.520 116.520 117.787 -1.267 RESID 152 (C): HA 4.240 4.240 3.882 0.358 RESID 152 (C): C 176.560 176.560 176.929 -0.369 RESID 152 (C): CA 65.170 65.170 63.865 1.305 RESID 152 (C): CB 28.360 28.360 26.748 1.612 RESID 152 (C): H 7.710 7.710 7.484 0.226 RESID 153 (M): N 118.160 118.160 119.285 -1.125 RESID 153 (M): HA 3.880 3.880 3.788 0.092 RESID 153 (M): C 177.380 177.380 178.208 -0.828 RESID 153 (M): CA 59.500 59.500 59.919 -0.419 RESID 153 (M): CB 32.780 32.780 32.203 0.577 RESID 153 (M): H 8.490 8.490 8.175 0.315 RESID 154 (E): N 119.660 119.660 119.730 -0.070 RESID 154 (E): HA 3.860 3.860 3.937 -0.077 RESID 154 (E): C 179.260 179.260 179.312 -0.052 RESID 154 (E): CA 59.880 59.880 59.409 0.471 RESID 154 (E): CB 29.780 29.780 29.492 0.288 RESID 154 (E): H 8.150 8.150 7.737 0.413 RESID 155 (L): N 121.910 121.910 120.019 1.891 RESID 155 (L): HA 4.050 4.050 3.905 0.145 RESID 155 (L): C 177.760 177.760 178.845 -1.085 RESID 155 (L): CA 57.790 57.790 57.886 -0.097 RESID 155 (L): CB 41.380 41.380 41.581 -0.201 RESID 155 (L): H 7.580 7.580 7.689 -0.109 RESID 156 (Y): N 121.320 121.320 119.556 1.764 RESID 156 (Y): HA 3.710 3.710 3.912 -0.202 RESID 156 (Y): C 176.130 176.130 177.305 -1.175 RESID 156 (Y): CA 59.650 59.650 60.243 -0.593 RESID 156 (Y): CB 38.370 38.370 37.465 0.905 RESID 156 (Y): H 8.130 8.130 7.876 0.254 RESID 157 (M): N 117.770 117.770 119.114 -1.344 RESID 157 (M): HA 3.430 3.430 3.530 -0.100 RESID 157 (M): C 177.560 177.560 177.914 -0.354 RESID 157 (M): CA 59.590 59.590 59.616 -0.026 RESID 157 (M): CB 32.830 32.830 32.321 0.509 RESID 157 (M): H 8.320 8.320 7.897 0.423 RESID 158 (E): N 119.230 119.230 118.188 1.042 RESID 158 (E): HA 3.930 3.930 3.887 0.043 RESID 158 (E): C 178.310 178.310 178.823 -0.513 RESID 158 (E): CA 58.880 58.880 59.227 -0.347 RESID 158 (E): CB 28.660 28.660 29.079 -0.419 RESID 158 (E): H 7.560 7.560 7.802 -0.242 RESID 159 (A): N 122.050 122.050 122.199 -0.149 RESID 159 (A): HA 3.620 3.620 4.041 -0.421 RESID 159 (A): C 178.620 178.620 179.827 -1.207 RESID 159 (A): CA 55.600 55.600 55.022 0.578 RESID 159 (A): CB 19.130 19.130 18.226 0.904 RESID 159 (A): H 8.100 8.100 7.690 0.410 RESID 160 (L): N 116.480 116.480 118.606 -2.126 RESID 160 (L): HA 3.490 3.490 3.690 -0.200 RESID 160 (L): C 179.580 179.580 179.293 0.287 RESID 160 (L): CA 57.340 57.340 57.830 -0.490 RESID 160 (L): CB 42.070 42.070 41.264 0.806 RESID 160 (L): H 8.230 8.230 7.734 0.496 RESID 161 (Q): N 117.810 117.810 117.679 0.131 RESID 161 (Q): HA 3.370 3.370 3.820 -0.450 RESID 161 (Q): C 179.560 179.560 179.049 0.511 RESID 161 (Q): CA 59.160 59.160 58.991 0.169 RESID 161 (Q): CB 28.170 28.170 28.317 -0.147 RESID 161 (Q): H 7.700 7.700 7.770 -0.070 RESID 162 (R): N 118.560 118.560 119.640 -1.080 RESID 162 (R): HA 3.990 3.990 4.049 -0.059 RESID 162 (R): C 178.470 178.470 178.448 0.022 RESID 162 (R): CA 59.020 59.020 58.899 0.121 RESID 162 (R): CB 30.430 30.430 30.232 0.198 RESID 162 (R): H 8.040 8.040 7.701 0.339 RESID 163 (I): N 111.020 111.020 111.752 -0.732 RESID 163 (I): HA 4.430 4.430 4.342 0.088 RESID 163 (I): CA 61.110 61.110 60.583 0.527 RESID 163 (I): CB 37.590 37.590 36.905 0.685 RESID 163 (I): H 7.360 7.360 7.551 -0.191 RESID 164 (G): C 174.840 174.840 174.439 0.401 RESID 164 (G): CA 45.650 45.650 45.311 0.339 RESID 165 (R): N 124.060 124.060 120.850 3.210 RESID 165 (R): HA 4.500 4.500 4.419 0.081 RESID 165 (R): CA 54.740 54.740 54.728 0.012 RESID 165 (R): CB 28.930 28.930 29.070 -0.140 RESID 165 (R): H 8.030 8.030 7.683 0.347 RESID 166 (H): HA 4.310 4.310 4.273 0.037 RESID 166 (H): CA 57.770 57.770 59.629 -1.859 RESID 166 (H): CB 31.680 31.680 30.074 1.606 RESID 167 (S): HA 4.240 4.240 4.095 0.145 RESID 167 (S): CA 61.260 61.260 61.846 -0.586 RESID 167 (S): CB 62.220 62.220 63.133 -0.913 RESID 168 (E): HA 3.990 3.990 4.047 -0.057 RESID 168 (E): CA 59.600 59.600 58.917 0.683 RESID 168 (E): CB 29.840 29.840 29.244 0.596 RESID 169 (A): HA 3.750 3.750 3.704 0.046 RESID 169 (A): C 178.850 178.850 179.142 -0.292 RESID 169 (A): CA 55.080 55.080 55.446 -0.366 RESID 169 (A): CB 18.430 18.430 18.073 0.357 RESID 169 (A): H 7.630 7.630 7.377 0.253 RESID 170 (D): N 118.200 118.200 119.163 -0.963 RESID 170 (D): HA 4.360 4.360 4.250 0.110 RESID 170 (D): C 177.860 177.860 178.321 -0.461 RESID 170 (D): CA 56.720 56.720 57.257 -0.537 RESID 170 (D): CB 40.630 40.630 40.328 0.302 RESID 170 (D): H 8.130 8.130 7.912 0.218 RESID 171 (A): N 122.450 122.450 123.173 -0.723 RESID 171 (A): HA 4.090 4.090 4.058 0.032 RESID 171 (A): C 180.200 180.200 179.579 0.621 RESID 171 (A): CA 54.630 54.630 54.933 -0.303 RESID 171 (A): CB 17.960 17.960 18.676 -0.716 RESID 171 (A): H 7.520 7.520 7.592 -0.072 RESID 172 (V): N 119.580 119.580 118.863 0.717 RESID 172 (V): HA 3.710 3.710 3.611 0.099 RESID 172 (V): CA 65.790 65.790 66.575 -0.785 RESID 172 (V): CB 31.480 31.480 30.537 0.943 RESID 172 (V): H 7.620 7.620 7.714 -0.094 RESID 173 (R): HA 3.800 3.800 3.928 -0.128 RESID 173 (R): CA 59.370 59.370 59.369 0.001 RESID 173 (R): CB 29.730 29.730 30.067 -0.338 RESID 173 (R): H 8.090 8.090 7.868 0.222 RESID 174 (Q): HA 4.040 4.040 4.060 -0.020 RESID 174 (Q): CA 58.120 58.120 58.589 -0.469 RESID 174 (Q): CB 28.840 28.840 28.670 0.170 RESID 175 (N): HA 4.610 4.610 4.585 0.025 RESID 175 (N): CA 54.860 54.860 54.564 0.296 RESID 175 (N): CB 38.810 38.810 38.898 -0.088 RESID 176 (L): HA 4.140 4.140 4.311 -0.171 RESID 176 (L): CA 56.680 56.680 55.320 1.360 RESID 176 (L): CB 42.410 42.410 42.435 -0.025 N HA C CA CB H RESID 99 (V): ----- -0.128 ----- 0.226 -2.531 ----- RESID 100 (S): ----- -0.078 ----- 0.937 0.479 ----- RESID 101 (H): ----- -0.045 ----- 1.060 0.683 ----- RESID 102 (A): ----- 0.226 ----- -2.446 1.048 ----- RESID 103 (M): ----- 0.268 ----- -1.421 -0.080 ----- RESID 104 (L): ----- 0.070 ----- 0.836 0.162 ----- RESID 105 (A): ----- 0.033 ----- 0.239 -0.623 ----- RESID 106 (T): ----- -0.172 -0.553 -0.391 -0.036 ----- RESID 107 (R): -0.058 -0.044 0.252 -2.004 -0.850 0.418 RESID 108 (E): 3.700 -1.267 -1.248 -0.201 0.408 0.354 RESID 109 (Q): -0.630 0.016 1.407 -0.121 -0.471 -0.401 RESID 110 (E): -1.262 -0.124 0.278 -0.173 -0.008 0.210 RESID 111 (A): 1.250 -0.131 -0.255 -0.209 -1.363 0.093 RESID 112 (N): -0.632 0.205 -1.216 -1.775 -0.030 -0.044 RESID 113 (K): 1.768 -0.045 -0.565 -0.481 -0.392 -0.244 RESID 114 (D): -1.998 0.080 0.727 -0.729 -1.048 -0.955 RESID 115 (L): 0.336 -0.591 -0.637 1.334 -0.308 -0.132 RESID 116 (T): -4.599 0.019 -0.597 -0.333 0.554 0.051 RESID 117 (S): -1.598 0.214 ----- -1.906 -0.831 -0.292 RESID 118 (P): ----- -0.120 ----- -1.017 -0.246 ----- RESID 119 (D): ----- -0.090 ----- -0.932 -0.536 ----- RESID 120 (A): ----- 0.096 0.433 -0.547 -0.520 ----- RESID 121 (Q): -1.798 -0.164 -1.892 -1.444 -2.422 -0.713 RESID 122 (A): -2.611 -0.489 -0.474 0.174 -0.336 0.105 RESID 123 (A): -3.979 -0.146 1.024 -0.064 -0.255 -0.118 RESID 124 (F): -1.729 0.554 -0.393 -2.778 -0.042 -0.720 RESID 125 (Y): 0.467 0.464 0.233 -4.466 -0.269 0.575 RESID 126 (K): -2.320 -0.093 -0.013 0.695 0.556 0.796 RESID 127 (L): -1.045 0.206 0.779 -0.688 -0.096 -0.836 RESID 128 (L): 3.791 0.080 0.795 0.367 0.472 0.937 RESID 129 (L): 0.206 -0.060 1.053 0.337 -0.758 0.592 RESID 130 (Q): 1.978 0.032 -0.880 -0.016 0.092 0.017 RESID 131 (S): -0.130 -0.198 -2.005 -0.283 0.382 -0.414 RESID 132 (N): -5.952 -0.069 -0.544 -0.698 -0.308 -0.216 RESID 133 (Y): -3.954 0.358 ----- -1.028 1.290 -0.013 RESID 134 (P): ----- -0.149 ----- -0.103 -0.203 ----- RESID 135 (Q): ----- -0.274 -1.279 -0.492 -1.145 ----- RESID 136 (Y): 0.278 0.446 0.203 -2.820 -0.447 -0.957 RESID 137 (V): 0.848 -0.292 -1.835 -1.113 -0.313 -0.527 RESID 138 (V): -3.026 -0.405 -1.635 0.408 1.157 -0.924 RESID 139 (S): -4.615 0.010 0.807 -0.502 -0.517 -0.130 RESID 140 (R): 1.083 -0.056 -1.624 0.967 -0.131 -0.151 RESID 141 (F): -0.850 -0.509 1.205 0.798 1.111 0.401 RESID 142 (E): -4.455 -0.229 -0.383 -1.075 -0.550 -0.375 RESID 143 (T): 3.342 -0.229 ----- 1.311 1.107 0.273 RESID 144 (P): ----- -0.067 ----- -0.391 -0.140 ----- RESID 145 (G): ----- ----- -0.831 -0.090 ----- ----- RESID 146 (I): -0.431 -0.060 1.519 0.314 -3.236 -0.422 RESID 147 (A): 3.251 -0.236 -0.882 0.782 0.855 -0.273 RESID 148 (S): -3.627 0.164 -1.007 -1.820 0.819 -0.152 RESID 149 (S): -3.990 -0.126 ----- 1.635 -2.062 -0.261 RESID 150 (P): ----- 0.125 ----- 0.595 -0.244 ----- RESID 151 (E): ----- 0.070 0.420 0.311 0.612 ----- RESID 152 (C): -1.267 0.358 -0.369 1.305 1.612 0.226 RESID 153 (M): -1.125 0.092 -0.828 -0.419 0.577 0.315 RESID 154 (E): -0.070 -0.077 -0.052 0.471 0.288 0.413 RESID 155 (L): 1.891 0.145 -1.085 -0.097 -0.201 -0.109 RESID 156 (Y): 1.764 -0.202 -1.175 -0.593 0.905 0.254 RESID 157 (M): -1.344 -0.100 -0.354 -0.026 0.509 0.423 RESID 158 (E): 1.042 0.043 -0.513 -0.347 -0.419 -0.242 RESID 159 (A): -0.149 -0.421 -1.207 0.578 0.904 0.410 RESID 160 (L): -2.126 -0.200 0.287 -0.490 0.806 0.496 RESID 161 (Q): 0.131 -0.450 0.511 0.169 -0.147 -0.070 RESID 162 (R): -1.080 -0.059 0.022 0.121 0.198 0.339 RESID 163 (I): -0.732 0.088 ----- 0.527 0.685 -0.191 RESID 164 (G): ----- ----- 0.401 0.339 ----- ----- RESID 165 (R): 3.210 0.081 ----- 0.012 -0.140 0.347 RESID 166 (H): ----- 0.037 ----- -1.859 1.606 ----- RESID 167 (S): ----- 0.145 ----- -0.586 -0.913 ----- RESID 168 (E): ----- -0.057 ----- 0.683 0.596 ----- RESID 169 (A): ----- 0.046 -0.292 -0.366 0.357 0.253 RESID 170 (D): -0.963 0.110 -0.461 -0.537 0.302 0.218 RESID 171 (A): -0.723 0.032 0.621 -0.303 -0.716 -0.072 RESID 172 (V): 0.717 0.099 ----- -0.785 0.943 -0.094 RESID 173 (R): ----- -0.128 ----- 0.001 -0.338 0.222 RESID 174 (Q): ----- -0.020 ----- -0.469 0.170 ----- RESID 175 (N): ----- 0.025 ----- 0.296 -0.088 ----- RESID 176 (L): ----- -0.171 ----- 1.360 -0.025 ----- DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 52 Average Difference: 0.650 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 81 Average Difference: 0.035 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 52 Average Difference: 0.271 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 79 Average Difference: 0.277 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 77 Average Difference: 0.057 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 54 Average Difference: 0.024 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.388 -0.118 RESID 98 (A): CA 52.680 52.680 52.167 0.513 RESID 98 (A): CB 19.140 19.140 19.549 -0.409 RESID 99 (V): HA 4.090 4.090 4.226 -0.136 RESID 99 (V): CA 62.090 62.090 61.472 0.618 RESID 99 (V): CB 32.910 32.910 33.790 -0.880 RESID 100 (S): HA 4.440 4.440 4.906 -0.466 RESID 100 (S): CA 58.220 58.220 57.636 0.584 RESID 100 (S): CB 63.900 63.900 65.139 -1.239 RESID 101 (H): HA 4.320 4.320 4.191 0.129 RESID 101 (H): CA 59.360 59.360 58.749 0.611 RESID 101 (H): CB 30.560 30.560 29.078 1.482 RESID 102 (A): HA 4.290 4.290 3.801 0.489 RESID 102 (A): CA 52.270 52.270 54.548 -2.278 RESID 102 (A): CB 19.120 19.120 17.809 1.310 RESID 103 (M): HA 4.290 4.290 4.010 0.280 RESID 103 (M): CA 57.500 57.500 59.111 -1.611 RESID 103 (M): CB 32.270 32.270 32.133 0.137 RESID 104 (L): HA 3.990 3.990 3.940 0.050 RESID 104 (L): CA 58.660 58.660 57.589 1.071 RESID 104 (L): CB 41.730 41.730 41.142 0.587 RESID 105 (A): HA 4.070 4.070 4.008 0.062 RESID 105 (A): CA 55.050 55.050 54.844 0.206 RESID 105 (A): CB 17.860 17.860 18.362 -0.502 RESID 106 (T): HA 3.870 3.870 4.051 -0.181 RESID 106 (T): C 176.470 176.470 176.917 -0.447 RESID 106 (T): CA 66.390 66.390 66.573 -0.183 RESID 106 (T): CB 68.680 68.680 68.715 -0.035 RESID 107 (R): N 120.110 120.110 119.726 0.384 RESID 107 (R): HA 4.000 4.000 4.036 -0.036 RESID 107 (R): C 178.780 178.780 178.635 0.145 RESID 107 (R): CA 57.640 57.640 58.549 -0.909 RESID 107 (R): CB 29.310 29.310 29.464 -0.154 RESID 107 (R): H 8.110 8.110 7.740 0.369 RESID 108 (E): N 124.150 124.150 120.062 4.088 RESID 108 (E): HA 2.170 2.170 3.287 -1.117 RESID 108 (E): C 177.220 177.220 178.684 -1.464 RESID 108 (E): CA 59.130 59.130 59.105 0.025 RESID 108 (E): CB 29.670 29.670 29.186 0.483 RESID 108 (E): H 8.330 8.330 8.009 0.321 RESID 109 (Q): N 117.750 117.750 118.294 -0.544 RESID 109 (Q): HA 3.860 3.860 3.843 0.017 RESID 109 (Q): C 179.570 179.570 178.208 1.362 RESID 109 (Q): CA 58.840 58.840 58.908 -0.069 RESID 109 (Q): CB 28.060 28.060 28.508 -0.448 RESID 109 (Q): H 7.670 7.670 7.919 -0.249 RESID 110 (E): N 118.560 118.560 119.919 -1.359 RESID 110 (E): HA 3.790 3.790 3.921 -0.131 RESID 110 (E): C 178.860 178.860 178.568 0.292 RESID 110 (E): CA 59.060 59.060 59.231 -0.171 RESID 110 (E): CB 29.560 29.560 29.564 -0.004 RESID 110 (E): H 7.820 7.820 7.664 0.156 RESID 111 (A): N 122.870 122.870 121.832 1.038 RESID 111 (A): HA 3.780 3.780 3.877 -0.097 RESID 111 (A): C 179.250 179.250 179.089 0.161 RESID 111 (A): CA 54.770 54.770 54.944 -0.174 RESID 111 (A): CB 16.870 16.870 18.096 -1.226 RESID 111 (A): H 7.740 7.740 7.583 0.157 RESID 112 (N): N 114.500 114.500 115.511 -1.011 RESID 112 (N): HA 4.530 4.530 4.301 0.229 RESID 112 (N): C 176.280 176.280 177.153 -0.873 RESID 112 (N): CA 53.360 53.360 55.686 -2.326 RESID 112 (N): CB 37.970 37.970 38.355 -0.385 RESID 112 (N): H 7.910 7.910 7.957 -0.047 RESID 113 (K): N 120.590 120.590 118.695 1.895 RESID 113 (K): HA 4.020 4.020 4.042 -0.022 RESID 113 (K): C 176.340 176.340 177.038 -0.698 RESID 113 (K): CA 58.090 58.090 58.459 -0.368 RESID 113 (K): CB 32.620 32.620 33.085 -0.465 RESID 113 (K): H 7.500 7.500 7.674 -0.174 RESID 114 (D): N 116.100 116.100 117.812 -1.712 RESID 114 (D): HA 4.840 4.840 4.792 0.048 RESID 114 (D): C 176.000 176.000 175.225 0.775 RESID 114 (D): CA 52.600 52.600 53.474 -0.874 RESID 114 (D): CB 40.470 40.470 41.541 -1.071 RESID 114 (D): H 6.850 6.850 7.854 -1.004 RESID 115 (L): N 123.860 123.860 123.558 0.302 RESID 115 (L): HA 4.070 4.070 4.656 -0.586 RESID 115 (L): C 176.310 176.310 176.925 -0.615 RESID 115 (L): CA 57.060 57.060 55.785 1.275 RESID 115 (L): CB 41.640 41.640 41.985 -0.345 RESID 115 (L): H 8.430 8.430 8.563 -0.133 RESID 116 (T): N 103.540 103.540 108.365 -4.825 RESID 116 (T): HA 4.350 4.350 4.359 -0.009 RESID 116 (T): C 174.280 174.280 174.992 -0.712 RESID 116 (T): CA 61.720 61.720 61.966 -0.246 RESID 116 (T): CB 69.100 69.100 68.588 0.512 RESID 116 (T): H 7.910 7.910 7.910 0.000 RESID 117 (S): N 116.860 116.860 117.376 -0.516 RESID 117 (S): HA 5.080 5.080 4.776 0.304 RESID 117 (S): CA 52.970 52.970 54.839 -1.869 RESID 117 (S): CB 63.040 63.040 63.558 -0.518 RESID 117 (S): H 7.230 7.230 7.467 -0.237 RESID 118 (P): HA 4.090 4.090 4.202 -0.112 RESID 118 (P): CA 64.550 64.550 65.315 -0.765 RESID 118 (P): CB 31.750 31.750 31.980 -0.230 RESID 119 (D): HA 4.220 4.220 4.375 -0.155 RESID 119 (D): CA 56.940 56.940 57.813 -0.873 RESID 119 (D): CB 40.060 40.060 39.850 0.210 RESID 120 (A): HA 4.040 4.040 3.964 0.076 RESID 120 (A): C 180.430 180.430 179.759 0.671 RESID 120 (A): CA 54.430 54.430 54.993 -0.563 RESID 120 (A): CB 18.050 18.050 18.496 -0.446 RESID 121 (Q): N 116.200 116.200 117.983 -1.783 RESID 121 (Q): HA 3.850 3.850 4.004 -0.154 RESID 121 (Q): C 176.830 176.830 178.703 -1.873 RESID 121 (Q): CA 56.780 56.780 58.220 -1.440 RESID 121 (Q): CB 25.600 25.600 28.000 -2.400 RESID 121 (Q): H 7.220 7.220 7.916 -0.696 RESID 122 (A): N 120.300 120.300 122.906 -2.606 RESID 122 (A): HA 3.850 3.850 4.339 -0.489 RESID 122 (A): C 179.170 179.170 179.635 -0.465 RESID 122 (A): CA 55.420 55.420 55.253 0.167 RESID 122 (A): CB 18.050 18.050 18.402 -0.352 RESID 122 (A): H 8.430 8.430 8.318 0.112 RESID 123 (A): N 117.590 117.590 121.574 -3.984 RESID 123 (A): HA 3.980 3.980 4.139 -0.159 RESID 123 (A): C 180.410 180.410 179.385 1.025 RESID 123 (A): CA 54.970 54.970 55.042 -0.072 RESID 123 (A): CB 18.030 18.030 18.292 -0.262 RESID 123 (A): H 7.630 7.630 7.753 -0.123 RESID 124 (F): N 118.510 118.510 120.241 -1.731 RESID 124 (F): HA 4.630 4.630 4.068 0.562 RESID 124 (F): C 176.900 176.900 177.296 -0.396 RESID 124 (F): CA 57.840 57.840 60.734 -2.894 RESID 124 (F): CB 38.720 38.720 38.754 -0.034 RESID 124 (F): H 7.100 7.100 7.838 -0.738 RESID 125 (Y): N 118.670 118.670 118.116 0.554 RESID 125 (Y): HA 4.250 4.250 3.800 0.450 RESID 125 (Y): C 178.370 178.370 178.144 0.226 RESID 125 (Y): CA 57.920 57.920 62.364 -4.444 RESID 125 (Y): CB 37.580 37.580 37.833 -0.253 RESID 125 (Y): H 9.030 9.030 8.407 0.623 RESID 126 (K): N 117.050 117.050 119.244 -2.194 RESID 126 (K): HA 3.870 3.870 3.933 -0.063 RESID 126 (K): C 179.030 179.030 178.858 0.172 RESID 126 (K): CA 60.560 60.560 60.137 0.423 RESID 126 (K): CB 32.770 32.770 32.356 0.414 RESID 126 (K): H 8.630 8.630 7.831 0.799 RESID 127 (L): N 119.510 119.510 119.950 -0.440 RESID 127 (L): HA 4.230 4.230 3.965 0.265 RESID 127 (L): C 180.090 180.090 179.032 1.058 RESID 127 (L): CA 57.190 57.190 58.058 -0.868 RESID 127 (L): CB 41.890 41.890 41.661 0.229 RESID 127 (L): H 7.050 7.050 7.857 -0.807 RESID 128 (L): N 122.840 122.840 119.059 3.781 RESID 128 (L): HA 3.840 3.840 3.770 0.070 RESID 128 (L): C 179.900 179.900 179.133 0.767 RESID 128 (L): CA 58.340 58.340 57.901 0.438 RESID 128 (L): CB 41.980 41.980 41.463 0.517 RESID 128 (L): H 8.530 8.530 7.597 0.933 RESID 129 (L): N 119.210 119.210 119.044 0.166 RESID 129 (L): HA 3.820 3.820 3.865 -0.045 RESID 129 (L): C 180.680 180.680 179.643 1.037 RESID 129 (L): CA 58.370 58.370 58.047 0.323 RESID 129 (L): CB 40.870 40.870 41.587 -0.717 RESID 129 (L): H 8.300 8.300 7.737 0.563 RESID 130 (Q): N 121.110 121.110 118.891 2.219 RESID 130 (Q): HA 4.040 4.040 4.053 -0.013 RESID 130 (Q): C 177.160 177.160 177.830 -0.670 RESID 130 (Q): CA 58.580 58.580 58.681 -0.100 RESID 130 (Q): CB 28.870 28.870 28.930 -0.060 RESID 130 (Q): H 8.040 8.040 8.191 -0.151 RESID 131 (S): N 112.190 112.190 113.584 -1.394 RESID 131 (S): HA 4.370 4.370 4.527 -0.157 RESID 131 (S): C 171.790 171.790 173.391 -1.601 RESID 131 (S): CA 58.070 58.070 59.239 -1.169 RESID 131 (S): CB 63.830 63.830 63.257 0.573 RESID 131 (S): H 7.550 7.550 7.911 -0.361 RESID 132 (N): N 112.660 112.660 115.232 -2.572 RESID 132 (N): HA 4.180 4.180 4.360 -0.180 RESID 132 (N): C 173.080 173.080 174.268 -1.188 RESID 132 (N): CA 53.930 53.930 54.492 -0.562 RESID 132 (N): CB 36.330 36.330 35.954 0.376 RESID 132 (N): H 7.640 7.640 7.812 -0.172 RESID 133 (Y): N 114.580 114.580 118.003 -3.423 RESID 133 (Y): HA 5.180 5.180 4.735 0.445 RESID 133 (Y): CA 54.800 54.800 55.960 -1.160 RESID 133 (Y): CB 38.990 38.990 37.739 1.251 RESID 133 (Y): H 8.300 8.300 8.207 0.093 RESID 134 (P): HA 4.020 4.020 4.119 -0.099 RESID 134 (P): CA 65.560 65.560 65.954 -0.394 RESID 134 (P): CB 31.810 31.810 31.962 -0.152 RESID 135 (Q): HA 3.860 3.860 4.116 -0.256 RESID 135 (Q): C 177.590 177.590 178.484 -0.894 RESID 135 (Q): CA 58.740 58.740 59.190 -0.450 RESID 135 (Q): CB 26.860 26.860 28.350 -1.490 RESID 136 (Y): N 119.770 119.770 118.591 1.179 RESID 136 (Y): HA 4.740 4.740 4.333 0.407 RESID 136 (Y): C 178.360 178.360 178.310 0.050 RESID 136 (Y): CA 57.800 57.800 60.707 -2.907 RESID 136 (Y): CB 37.610 37.610 38.061 -0.451 RESID 136 (Y): H 7.190 7.190 8.067 -0.877 RESID 137 (V): N 120.150 120.150 119.664 0.486 RESID 137 (V): HA 3.380 3.380 3.733 -0.353 RESID 137 (V): C 176.300 176.300 177.992 -1.692 RESID 137 (V): CA 65.840 65.840 67.561 -1.721 RESID 137 (V): CB 31.210 31.210 31.435 -0.225 RESID 137 (V): H 7.090 7.090 7.674 -0.584 RESID 138 (V): N 116.790 116.790 119.810 -3.020 RESID 138 (V): HA 3.550 3.550 3.968 -0.418 RESID 138 (V): C 176.590 176.590 178.048 -1.458 RESID 138 (V): CA 66.890 66.890 67.417 -0.527 RESID 138 (V): CB 32.060 32.060 31.436 0.624 RESID 138 (V): H 7.040 7.040 8.013 -0.973 RESID 139 (S): N 110.510 110.510 114.803 -4.293 RESID 139 (S): HA 4.120 4.120 4.193 -0.073 RESID 139 (S): C 177.270 177.270 175.892 1.378 RESID 139 (S): CA 61.080 61.080 61.972 -0.892 RESID 139 (S): CB 62.600 62.600 63.012 -0.412 RESID 139 (S): H 7.810 7.810 7.954 -0.144 RESID 140 (R): N 122.490 122.490 121.393 1.097 RESID 140 (R): HA 4.060 4.060 4.167 -0.107 RESID 140 (R): C 177.250 177.250 178.608 -1.358 RESID 140 (R): CA 60.200 60.200 59.003 1.197 RESID 140 (R): CB 30.130 30.130 30.505 -0.375 RESID 140 (R): H 7.680 7.680 7.783 -0.103 RESID 141 (F): N 119.580 119.580 120.570 -0.990 RESID 141 (F): HA 3.860 3.860 4.416 -0.556 RESID 141 (F): C 177.660 177.660 176.502 1.158 RESID 141 (F): CA 61.640 61.640 60.892 0.748 RESID 141 (F): CB 40.070 40.070 39.094 0.976 RESID 141 (F): H 8.730 8.730 8.431 0.299 RESID 142 (E): N 112.170 112.170 116.508 -4.338 RESID 142 (E): HA 3.950 3.950 4.112 -0.162 RESID 142 (E): C 176.440 176.440 176.993 -0.553 RESID 142 (E): CA 56.150 56.150 57.284 -1.134 RESID 142 (E): CB 29.520 29.520 30.178 -0.658 RESID 142 (E): H 7.390 7.390 7.830 -0.440 RESID 143 (T): N 121.890 121.890 118.307 3.583 RESID 143 (T): HA 4.340 4.340 4.618 -0.278 RESID 143 (T): CA 61.900 61.900 60.364 1.536 RESID 143 (T): CB 69.700 69.700 68.296 1.404 RESID 143 (T): H 7.840 7.840 7.633 0.207 RESID 144 (P): HA 4.170 4.170 4.252 -0.082 RESID 144 (P): CA 63.510 63.510 64.072 -0.562 RESID 144 (P): CB 31.810 31.810 31.858 -0.048 RESID 145 (G): C 173.780 173.780 174.605 -0.825 RESID 145 (G): CA 44.870 44.870 44.959 -0.089 RESID 146 (I): N 120.790 120.790 121.360 -0.570 RESID 146 (I): HA 4.030 4.030 4.115 -0.085 RESID 146 (I): C 176.380 176.380 174.977 1.403 RESID 146 (I): CA 60.980 60.980 60.690 0.290 RESID 146 (I): CB 36.220 36.220 39.505 -3.285 RESID 146 (I): H 7.000 7.000 7.432 -0.432 RESID 147 (A): N 132.190 132.190 129.198 2.992 RESID 147 (A): HA 4.030 4.030 4.258 -0.228 RESID 147 (A): C 175.470 175.470 176.303 -0.833 RESID 147 (A): CA 53.420 53.420 52.748 0.672 RESID 147 (A): CB 20.470 20.470 19.640 0.830 RESID 147 (A): H 8.110 8.110 8.384 -0.274 RESID 148 (S): N 111.100 111.100 114.643 -3.543 RESID 148 (S): HA 4.940 4.940 4.786 0.154 RESID 148 (S): C 172.190 172.190 172.967 -0.777 RESID 148 (S): CA 55.480 55.480 57.465 -1.986 RESID 148 (S): CB 65.360 65.360 65.223 0.137 RESID 148 (S): H 8.150 8.150 8.170 -0.020 RESID 149 (S): N 113.180 113.180 117.251 -4.071 RESID 149 (S): HA 4.950 4.950 5.008 -0.058 RESID 149 (S): CA 56.010 56.010 54.788 1.222 RESID 149 (S): CB 62.720 62.720 64.103 -1.383 RESID 149 (S): H 7.840 7.840 7.685 0.155 RESID 150 (P): HA 4.290 4.290 4.057 0.233 RESID 150 (P): CA 66.490 66.490 66.235 0.255 RESID 150 (P): CB 31.440 31.440 31.887 -0.447 RESID 151 (E): HA 4.090 4.090 3.948 0.142 RESID 151 (E): C 179.370 179.370 178.031 1.339 RESID 151 (E): CA 59.680 59.680 59.184 0.496 RESID 151 (E): CB 29.890 29.890 29.417 0.473 RESID 152 (C): N 116.520 116.520 117.209 -0.689 RESID 152 (C): HA 4.240 4.240 3.938 0.302 RESID 152 (C): C 176.560 176.560 176.962 -0.402 RESID 152 (C): CA 65.170 65.170 62.634 2.536 RESID 152 (C): CB 28.360 28.360 26.245 2.115 RESID 152 (C): H 7.710 7.710 7.658 0.052 RESID 153 (M): N 118.160 118.160 119.272 -1.112 RESID 153 (M): HA 3.880 3.880 3.592 0.288 RESID 153 (M): C 177.380 177.380 178.221 -0.841 RESID 153 (M): CA 59.500 59.500 59.856 -0.356 RESID 153 (M): CB 32.780 32.780 32.065 0.715 RESID 153 (M): H 8.490 8.490 8.104 0.386 RESID 154 (E): N 119.660 119.660 119.654 0.006 RESID 154 (E): HA 3.860 3.860 3.894 -0.034 RESID 154 (E): C 179.260 179.260 179.266 -0.006 RESID 154 (E): CA 59.880 59.880 59.375 0.505 RESID 154 (E): CB 29.780 29.780 29.422 0.357 RESID 154 (E): H 8.150 8.150 7.679 0.471 RESID 155 (L): N 121.910 121.910 119.995 1.915 RESID 155 (L): HA 4.050 4.050 3.947 0.103 RESID 155 (L): C 177.760 177.760 179.022 -1.262 RESID 155 (L): CA 57.790 57.790 57.779 0.012 RESID 155 (L): CB 41.380 41.380 41.660 -0.280 RESID 155 (L): H 7.580 7.580 7.578 0.002 RESID 156 (Y): N 121.320 121.320 119.533 1.787 RESID 156 (Y): HA 3.710 3.710 3.848 -0.138 RESID 156 (Y): C 176.130 176.130 177.245 -1.115 RESID 156 (Y): CA 59.650 59.650 60.995 -1.345 RESID 156 (Y): CB 38.370 38.370 37.523 0.847 RESID 156 (Y): H 8.130 8.130 7.788 0.342 RESID 157 (M): N 117.770 117.770 119.600 -1.830 RESID 157 (M): HA 3.430 3.430 3.562 -0.132 RESID 157 (M): C 177.560 177.560 177.845 -0.285 RESID 157 (M): CA 59.590 59.590 59.726 -0.136 RESID 157 (M): CB 32.830 32.830 32.363 0.467 RESID 157 (M): H 8.320 8.320 7.883 0.437 RESID 158 (E): N 119.230 119.230 118.913 0.317 RESID 158 (E): HA 3.930 3.930 4.061 -0.131 RESID 158 (E): C 178.310 178.310 178.894 -0.584 RESID 158 (E): CA 58.880 58.880 59.237 -0.357 RESID 158 (E): CB 28.660 28.660 29.387 -0.727 RESID 158 (E): H 7.560 7.560 7.789 -0.229 RESID 159 (A): N 122.050 122.050 122.216 -0.166 RESID 159 (A): HA 3.620 3.620 4.010 -0.390 RESID 159 (A): C 178.620 178.620 179.598 -0.978 RESID 159 (A): CA 55.600 55.600 55.025 0.575 RESID 159 (A): CB 19.130 19.130 18.197 0.933 RESID 159 (A): H 8.100 8.100 7.612 0.488 RESID 160 (L): N 116.480 116.480 118.560 -2.080 RESID 160 (L): HA 3.490 3.490 3.644 -0.154 RESID 160 (L): C 179.580 179.580 179.281 0.299 RESID 160 (L): CA 57.340 57.340 57.769 -0.429 RESID 160 (L): CB 42.070 42.070 41.243 0.827 RESID 160 (L): H 8.230 8.230 7.600 0.630 RESID 161 (Q): N 117.810 117.810 117.761 0.049 RESID 161 (Q): HA 3.370 3.370 3.795 -0.425 RESID 161 (Q): C 179.560 179.560 179.069 0.491 RESID 161 (Q): CA 59.160 59.160 58.972 0.188 RESID 161 (Q): CB 28.170 28.170 28.193 -0.023 RESID 161 (Q): H 7.700 7.700 7.784 -0.084 RESID 162 (R): N 118.560 118.560 119.600 -1.040 RESID 162 (R): HA 3.990 3.990 4.027 -0.037 RESID 162 (R): C 178.470 178.470 178.442 0.028 RESID 162 (R): CA 59.020 59.020 58.874 0.146 RESID 162 (R): CB 30.430 30.430 30.211 0.219 RESID 162 (R): H 8.040 8.040 7.667 0.373 RESID 163 (I): N 111.020 111.020 112.602 -1.582 RESID 163 (I): HA 4.430 4.430 4.374 0.056 RESID 163 (I): CA 61.110 61.110 60.829 0.281 RESID 163 (I): CB 37.590 37.590 37.194 0.396 RESID 163 (I): H 7.360 7.360 7.593 -0.233 RESID 164 (G): C 174.840 174.840 174.077 0.763 RESID 164 (G): CA 45.650 45.650 45.251 0.399 RESID 165 (R): N 124.060 124.060 120.279 3.781 RESID 165 (R): HA 4.500 4.500 4.394 0.106 RESID 165 (R): CA 54.740 54.740 54.756 -0.016 RESID 165 (R): CB 28.930 28.930 29.091 -0.161 RESID 165 (R): H 8.030 8.030 7.643 0.387 RESID 166 (H): HA 4.310 4.310 4.227 0.083 RESID 166 (H): CA 57.770 57.770 60.412 -2.642 RESID 166 (H): CB 31.680 31.680 29.610 2.070 RESID 167 (S): HA 4.240 4.240 4.101 0.139 RESID 167 (S): CA 61.260 61.260 62.000 -0.740 RESID 167 (S): CB 62.220 62.220 62.824 -0.604 RESID 168 (E): HA 3.990 3.990 4.031 -0.041 RESID 168 (E): CA 59.600 59.600 58.988 0.612 RESID 168 (E): CB 29.840 29.840 29.142 0.698 RESID 169 (A): HA 3.750 3.750 3.745 0.005 RESID 169 (A): C 178.850 178.850 178.998 -0.148 RESID 169 (A): CA 55.080 55.080 55.409 -0.329 RESID 169 (A): CB 18.430 18.430 18.029 0.401 RESID 169 (A): H 7.630 7.630 7.394 0.236 RESID 170 (D): N 118.200 118.200 119.166 -0.966 RESID 170 (D): HA 4.360 4.360 4.255 0.105 RESID 170 (D): C 177.860 177.860 177.839 0.021 RESID 170 (D): CA 56.720 56.720 57.014 -0.293 RESID 170 (D): CB 40.630 40.630 40.684 -0.055 RESID 170 (D): H 8.130 8.130 7.881 0.249 RESID 171 (A): N 122.450 122.450 122.304 0.146 RESID 171 (A): HA 4.090 4.090 4.060 0.030 RESID 171 (A): C 180.200 180.200 179.706 0.494 RESID 171 (A): CA 54.630 54.630 55.023 -0.393 RESID 171 (A): CB 17.960 17.960 18.616 -0.656 RESID 171 (A): H 7.520 7.520 7.528 -0.008 RESID 172 (V): N 119.580 119.580 119.079 0.501 RESID 172 (V): HA 3.710 3.710 3.952 -0.242 RESID 172 (V): CA 65.790 65.790 66.101 -0.311 RESID 172 (V): CB 31.480 31.480 31.099 0.381 RESID 172 (V): H 7.620 7.620 7.703 -0.083 RESID 173 (R): HA 3.800 3.800 3.952 -0.152 RESID 173 (R): CA 59.370 59.370 59.427 -0.057 RESID 173 (R): CB 29.730 29.730 29.805 -0.075 RESID 173 (R): H 8.090 8.090 7.758 0.332 RESID 174 (Q): HA 4.040 4.040 4.104 -0.064 RESID 174 (Q): CA 58.120 58.120 58.394 -0.274 RESID 174 (Q): CB 28.840 28.840 28.632 0.208 RESID 175 (N): HA 4.610 4.610 4.496 0.114 RESID 175 (N): CA 54.860 54.860 55.631 -0.771 RESID 175 (N): CB 38.810 38.810 38.928 -0.118 RESID 176 (L): HA 4.140 4.140 4.236 -0.096 RESID 176 (L): CA 56.680 56.680 55.525 1.155 RESID 176 (L): CB 42.410 42.410 42.046 0.364 N HA C CA CB H RESID 99 (V): ----- -0.136 ----- 0.618 -0.880 ----- RESID 100 (S): ----- -0.466 ----- 0.584 -1.239 ----- RESID 101 (H): ----- 0.129 ----- 0.611 1.482 ----- RESID 102 (A): ----- 0.489 ----- -2.278 1.310 ----- RESID 103 (M): ----- 0.280 ----- -1.611 0.137 ----- RESID 104 (L): ----- 0.050 ----- 1.071 0.587 ----- RESID 105 (A): ----- 0.062 ----- 0.206 -0.502 ----- RESID 106 (T): ----- -0.181 -0.447 -0.183 -0.035 ----- RESID 107 (R): 0.384 -0.036 0.145 -0.909 -0.154 0.369 RESID 108 (E): 4.088 -1.117 -1.464 0.025 0.483 0.321 RESID 109 (Q): -0.544 0.017 1.362 -0.069 -0.448 -0.249 RESID 110 (E): -1.359 -0.131 0.292 -0.171 -0.004 0.156 RESID 111 (A): 1.038 -0.097 0.161 -0.174 -1.226 0.157 RESID 112 (N): -1.011 0.229 -0.873 -2.326 -0.385 -0.047 RESID 113 (K): 1.895 -0.022 -0.698 -0.368 -0.465 -0.174 RESID 114 (D): -1.712 0.048 0.775 -0.874 -1.071 -1.004 RESID 115 (L): 0.302 -0.586 -0.615 1.275 -0.345 -0.133 RESID 116 (T): -4.825 -0.009 -0.712 -0.246 0.512 0.000 RESID 117 (S): -0.516 0.304 ----- -1.869 -0.518 -0.237 RESID 118 (P): ----- -0.112 ----- -0.765 -0.230 ----- RESID 119 (D): ----- -0.155 ----- -0.873 0.210 ----- RESID 120 (A): ----- 0.076 0.671 -0.563 -0.446 ----- RESID 121 (Q): -1.783 -0.154 -1.873 -1.440 -2.400 -0.696 RESID 122 (A): -2.606 -0.489 -0.465 0.167 -0.352 0.112 RESID 123 (A): -3.984 -0.159 1.025 -0.072 -0.262 -0.123 RESID 124 (F): -1.731 0.562 -0.396 -2.894 -0.034 -0.738 RESID 125 (Y): 0.554 0.450 0.226 -4.444 -0.253 0.623 RESID 126 (K): -2.194 -0.063 0.172 0.423 0.414 0.799 RESID 127 (L): -0.440 0.265 1.058 -0.868 0.229 -0.807 RESID 128 (L): 3.781 0.070 0.767 0.438 0.517 0.933 RESID 129 (L): 0.166 -0.045 1.037 0.323 -0.717 0.563 RESID 130 (Q): 2.219 -0.013 -0.670 -0.100 -0.060 -0.151 RESID 131 (S): -1.394 -0.157 -1.601 -1.169 0.573 -0.361 RESID 132 (N): -2.572 -0.180 -1.188 -0.562 0.376 -0.172 RESID 133 (Y): -3.423 0.445 ----- -1.160 1.251 0.093 RESID 134 (P): ----- -0.099 ----- -0.394 -0.152 ----- RESID 135 (Q): ----- -0.256 -0.894 -0.450 -1.490 ----- RESID 136 (Y): 1.179 0.407 0.050 -2.907 -0.451 -0.877 RESID 137 (V): 0.486 -0.353 -1.692 -1.721 -0.225 -0.584 RESID 138 (V): -3.020 -0.418 -1.458 -0.527 0.624 -0.973 RESID 139 (S): -4.293 -0.073 1.378 -0.892 -0.412 -0.144 RESID 140 (R): 1.097 -0.107 -1.358 1.197 -0.375 -0.103 RESID 141 (F): -0.990 -0.556 1.158 0.748 0.976 0.299 RESID 142 (E): -4.338 -0.162 -0.553 -1.134 -0.658 -0.440 RESID 143 (T): 3.583 -0.278 ----- 1.536 1.404 0.207 RESID 144 (P): ----- -0.082 ----- -0.562 -0.048 ----- RESID 145 (G): ----- ----- -0.825 -0.089 ----- ----- RESID 146 (I): -0.570 -0.085 1.403 0.290 -3.285 -0.432 RESID 147 (A): 2.992 -0.228 -0.833 0.672 0.830 -0.274 RESID 148 (S): -3.543 0.154 -0.777 -1.986 0.137 -0.020 RESID 149 (S): -4.071 -0.058 ----- 1.222 -1.383 0.155 RESID 150 (P): ----- 0.233 ----- 0.255 -0.447 ----- RESID 151 (E): ----- 0.142 1.339 0.496 0.473 ----- RESID 152 (C): -0.689 0.302 -0.402 2.536 2.115 0.052 RESID 153 (M): -1.112 0.288 -0.841 -0.356 0.715 0.386 RESID 154 (E): 0.006 -0.034 -0.006 0.505 0.357 0.471 RESID 155 (L): 1.915 0.103 -1.262 0.012 -0.280 0.002 RESID 156 (Y): 1.787 -0.138 -1.115 -1.345 0.847 0.342 RESID 157 (M): -1.830 -0.132 -0.285 -0.136 0.467 0.437 RESID 158 (E): 0.317 -0.131 -0.584 -0.357 -0.727 -0.229 RESID 159 (A): -0.166 -0.390 -0.978 0.575 0.933 0.488 RESID 160 (L): -2.080 -0.154 0.299 -0.429 0.827 0.630 RESID 161 (Q): 0.049 -0.425 0.491 0.188 -0.023 -0.084 RESID 162 (R): -1.040 -0.037 0.028 0.146 0.219 0.373 RESID 163 (I): -1.582 0.056 ----- 0.281 0.396 -0.233 RESID 164 (G): ----- ----- 0.763 0.399 ----- ----- RESID 165 (R): 3.781 0.106 ----- -0.016 -0.161 0.387 RESID 166 (H): ----- 0.083 ----- -2.642 2.070 ----- RESID 167 (S): ----- 0.139 ----- -0.740 -0.604 ----- RESID 168 (E): ----- -0.041 ----- 0.612 0.698 ----- RESID 169 (A): ----- 0.005 -0.148 -0.329 0.401 0.236 RESID 170 (D): -0.966 0.105 0.021 -0.293 -0.055 0.249 RESID 171 (A): 0.146 0.030 0.494 -0.393 -0.656 -0.008 RESID 172 (V): 0.501 -0.242 ----- -0.311 0.381 -0.083 RESID 173 (R): ----- -0.152 ----- -0.057 -0.075 0.332 RESID 174 (Q): ----- -0.064 ----- -0.274 0.208 ----- RESID 175 (N): ----- 0.114 ----- -0.771 -0.118 ----- RESID 176 (L): ----- -0.096 ----- 1.155 0.364 ----- DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 52 Average Difference: 0.541 +/- 2.199 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 81 Average Difference: 0.034 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 52 Average Difference: 0.190 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 79 Average Difference: 0.329 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 77 Average Difference: 0.007 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 54 Average Difference: 0.004 +/- 0.439 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.366 -0.096 RESID 98 (A): CA 52.680 52.680 52.395 0.285 RESID 98 (A): CB 19.140 19.140 19.325 -0.185 RESID 99 (V): HA 4.090 4.090 4.423 -0.333 RESID 99 (V): CA 62.090 62.090 61.139 0.951 RESID 99 (V): CB 32.910 32.910 34.548 -1.638 RESID 100 (S): HA 4.440 4.440 4.559 -0.119 RESID 100 (S): CA 58.220 58.220 57.851 0.369 RESID 100 (S): CB 63.900 63.900 65.482 -1.582 RESID 101 (H): HA 4.320 4.320 4.403 -0.083 RESID 101 (H): CA 59.360 59.360 59.110 0.250 RESID 101 (H): CB 30.560 30.560 29.647 0.913 RESID 102 (A): HA 4.290 4.290 4.095 0.195 RESID 102 (A): CA 52.270 52.270 54.958 -2.688 RESID 102 (A): CB 19.120 19.120 18.249 0.871 RESID 103 (M): HA 4.290 4.290 4.047 0.243 RESID 103 (M): CA 57.500 57.500 59.281 -1.781 RESID 103 (M): CB 32.270 32.270 32.219 0.051 RESID 104 (L): HA 3.990 3.990 3.958 0.032 RESID 104 (L): CA 58.660 58.660 57.576 1.084 RESID 104 (L): CB 41.730 41.730 41.168 0.562 RESID 105 (A): HA 4.070 4.070 4.004 0.066 RESID 105 (A): CA 55.050 55.050 54.917 0.133 RESID 105 (A): CB 17.860 17.860 18.295 -0.435 RESID 106 (T): HA 3.870 3.870 4.144 -0.274 RESID 106 (T): C 176.470 176.470 176.931 -0.461 RESID 106 (T): CA 66.390 66.390 66.263 0.127 RESID 106 (T): CB 68.680 68.680 68.404 0.276 RESID 107 (R): N 120.110 120.110 119.702 0.408 RESID 107 (R): HA 4.000 4.000 4.073 -0.073 RESID 107 (R): C 178.780 178.780 178.816 -0.036 RESID 107 (R): CA 57.640 57.640 58.614 -0.974 RESID 107 (R): CB 29.310 29.310 29.371 -0.061 RESID 107 (R): H 8.110 8.110 7.758 0.352 RESID 108 (E): N 124.150 124.150 120.113 4.037 RESID 108 (E): HA 2.170 2.170 3.309 -1.139 RESID 108 (E): C 177.220 177.220 178.692 -1.472 RESID 108 (E): CA 59.130 59.130 59.122 0.008 RESID 108 (E): CB 29.670 29.670 29.196 0.474 RESID 108 (E): H 8.330 8.330 8.028 0.302 RESID 109 (Q): N 117.750 117.750 118.287 -0.537 RESID 109 (Q): HA 3.860 3.860 3.847 0.013 RESID 109 (Q): C 179.570 179.570 178.216 1.354 RESID 109 (Q): CA 58.840 58.840 58.911 -0.071 RESID 109 (Q): CB 28.060 28.060 28.510 -0.450 RESID 109 (Q): H 7.670 7.670 7.940 -0.270 RESID 110 (E): N 118.560 118.560 119.935 -1.375 RESID 110 (E): HA 3.790 3.790 3.925 -0.135 RESID 110 (E): C 178.860 178.860 178.570 0.290 RESID 110 (E): CA 59.060 59.060 59.236 -0.176 RESID 110 (E): CB 29.560 29.560 29.566 -0.006 RESID 110 (E): H 7.820 7.820 7.664 0.156 RESID 111 (A): N 122.870 122.870 121.637 1.233 RESID 111 (A): HA 3.780 3.780 3.978 -0.198 RESID 111 (A): C 179.250 179.250 179.303 -0.053 RESID 111 (A): CA 54.770 54.770 54.913 -0.143 RESID 111 (A): CB 16.870 16.870 18.118 -1.248 RESID 111 (A): H 7.740 7.740 7.605 0.135 RESID 112 (N): N 114.500 114.500 115.440 -0.940 RESID 112 (N): HA 4.530 4.530 4.352 0.178 RESID 112 (N): C 176.280 176.280 177.362 -1.082 RESID 112 (N): CA 53.360 53.360 55.366 -2.006 RESID 112 (N): CB 37.970 37.970 38.110 -0.140 RESID 112 (N): H 7.910 7.910 8.010 -0.100 RESID 113 (K): N 120.590 120.590 118.525 2.065 RESID 113 (K): HA 4.020 4.020 4.077 -0.057 RESID 113 (K): C 176.340 176.340 177.153 -0.813 RESID 113 (K): CA 58.090 58.090 57.943 0.147 RESID 113 (K): CB 32.620 32.620 33.063 -0.443 RESID 113 (K): H 7.500 7.500 7.697 -0.197 RESID 114 (D): N 116.100 116.100 117.933 -1.833 RESID 114 (D): HA 4.840 4.840 4.848 -0.008 RESID 114 (D): C 176.000 176.000 175.221 0.779 RESID 114 (D): CA 52.600 52.600 53.290 -0.690 RESID 114 (D): CB 40.470 40.470 41.304 -0.834 RESID 114 (D): H 6.850 6.850 7.881 -1.031 RESID 115 (L): N 123.860 123.860 124.559 -0.699 RESID 115 (L): HA 4.070 4.070 4.607 -0.537 RESID 115 (L): C 176.310 176.310 177.392 -1.082 RESID 115 (L): CA 57.060 57.060 55.237 1.823 RESID 115 (L): CB 41.640 41.640 42.310 -0.670 RESID 115 (L): H 8.430 8.430 8.657 -0.227 RESID 116 (T): N 103.540 103.540 108.229 -4.689 RESID 116 (T): HA 4.350 4.350 4.335 0.015 RESID 116 (T): C 174.280 174.280 174.431 -0.151 RESID 116 (T): CA 61.720 61.720 62.361 -0.641 RESID 116 (T): CB 69.100 69.100 68.832 0.268 RESID 116 (T): H 7.910 7.910 7.617 0.293 RESID 117 (S): N 116.860 116.860 118.104 -1.244 RESID 117 (S): HA 5.080 5.080 4.893 0.187 RESID 117 (S): CA 52.970 52.970 55.013 -2.043 RESID 117 (S): CB 63.040 63.040 63.946 -0.905 RESID 117 (S): H 7.230 7.230 7.601 -0.371 RESID 118 (P): HA 4.090 4.090 4.248 -0.158 RESID 118 (P): CA 64.550 64.550 65.229 -0.679 RESID 118 (P): CB 31.750 31.750 31.948 -0.198 RESID 119 (D): HA 4.220 4.220 4.321 -0.101 RESID 119 (D): CA 56.940 56.940 57.503 -0.563 RESID 119 (D): CB 40.060 40.060 39.850 0.210 RESID 120 (A): HA 4.040 4.040 3.962 0.078 RESID 120 (A): C 180.430 180.430 179.777 0.653 RESID 120 (A): CA 54.430 54.430 55.003 -0.573 RESID 120 (A): CB 18.050 18.050 18.488 -0.439 RESID 121 (Q): N 116.200 116.200 118.022 -1.822 RESID 121 (Q): HA 3.850 3.850 4.019 -0.169 RESID 121 (Q): C 176.830 176.830 178.725 -1.895 RESID 121 (Q): CA 56.780 56.780 58.237 -1.458 RESID 121 (Q): CB 25.600 25.600 28.025 -2.425 RESID 121 (Q): H 7.220 7.220 7.913 -0.693 RESID 122 (A): N 120.300 120.300 122.908 -2.608 RESID 122 (A): HA 3.850 3.850 4.352 -0.502 RESID 122 (A): C 179.170 179.170 179.647 -0.477 RESID 122 (A): CA 55.420 55.420 55.257 0.163 RESID 122 (A): CB 18.050 18.050 18.399 -0.349 RESID 122 (A): H 8.430 8.430 8.327 0.103 RESID 123 (A): N 117.590 117.590 121.574 -3.984 RESID 123 (A): HA 3.980 3.980 4.133 -0.153 RESID 123 (A): C 180.410 180.410 179.381 1.029 RESID 123 (A): CA 54.970 54.970 55.035 -0.065 RESID 123 (A): CB 18.030 18.030 18.289 -0.259 RESID 123 (A): H 7.630 7.630 7.751 -0.121 RESID 124 (F): N 118.510 118.510 120.269 -1.759 RESID 124 (F): HA 4.630 4.630 4.075 0.555 RESID 124 (F): C 176.900 176.900 177.296 -0.396 RESID 124 (F): CA 57.840 57.840 60.758 -2.918 RESID 124 (F): CB 38.720 38.720 38.763 -0.043 RESID 124 (F): H 7.100 7.100 7.851 -0.751 RESID 125 (Y): N 118.670 118.670 118.136 0.534 RESID 125 (Y): HA 4.250 4.250 3.806 0.444 RESID 125 (Y): C 178.370 178.370 178.154 0.216 RESID 125 (Y): CA 57.920 57.920 62.395 -4.475 RESID 125 (Y): CB 37.580 37.580 37.864 -0.284 RESID 125 (Y): H 9.030 9.030 8.442 0.588 RESID 126 (K): N 117.050 117.050 119.391 -2.341 RESID 126 (K): HA 3.870 3.870 3.971 -0.101 RESID 126 (K): C 179.030 179.030 179.045 -0.015 RESID 126 (K): CA 60.560 60.560 59.920 0.640 RESID 126 (K): CB 32.770 32.770 32.272 0.498 RESID 126 (K): H 8.630 8.630 7.844 0.786 RESID 127 (L): N 119.510 119.510 120.116 -0.606 RESID 127 (L): HA 4.230 4.230 4.017 0.213 RESID 127 (L): C 180.090 180.090 179.297 0.793 RESID 127 (L): CA 57.190 57.190 57.966 -0.776 RESID 127 (L): CB 41.890 41.890 41.770 0.120 RESID 127 (L): H 7.050 7.050 7.910 -0.860 RESID 128 (L): N 122.840 122.840 119.045 3.795 RESID 128 (L): HA 3.840 3.840 3.783 0.057 RESID 128 (L): C 179.900 179.900 179.148 0.752 RESID 128 (L): CA 58.340 58.340 57.900 0.440 RESID 128 (L): CB 41.980 41.980 41.477 0.503 RESID 128 (L): H 8.530 8.530 7.608 0.922 RESID 129 (L): N 119.210 119.210 118.979 0.231 RESID 129 (L): HA 3.820 3.820 3.880 -0.060 RESID 129 (L): C 180.680 180.680 179.557 1.123 RESID 129 (L): CA 58.370 58.370 58.084 0.286 RESID 129 (L): CB 40.870 40.870 41.567 -0.697 RESID 129 (L): H 8.300 8.300 7.776 0.524 RESID 130 (Q): N 121.110 121.110 119.317 1.793 RESID 130 (Q): HA 4.040 4.040 4.009 0.031 RESID 130 (Q): C 177.160 177.160 177.815 -0.655 RESID 130 (Q): CA 58.580 58.580 58.669 -0.089 RESID 130 (Q): CB 28.870 28.870 28.836 0.034 RESID 130 (Q): H 8.040 8.040 7.950 0.090 RESID 131 (S): N 112.190 112.190 113.587 -1.397 RESID 131 (S): HA 4.370 4.370 4.513 -0.143 RESID 131 (S): C 171.790 171.790 173.607 -1.817 RESID 131 (S): CA 58.070 58.070 59.245 -1.175 RESID 131 (S): CB 63.830 63.830 63.477 0.353 RESID 131 (S): H 7.550 7.550 7.957 -0.407 RESID 132 (N): N 112.660 112.660 115.421 -2.761 RESID 132 (N): HA 4.180 4.180 4.359 -0.179 RESID 132 (N): C 173.080 173.080 174.107 -1.027 RESID 132 (N): CA 53.930 53.930 54.420 -0.490 RESID 132 (N): CB 36.330 36.330 35.948 0.382 RESID 132 (N): H 7.640 7.640 7.865 -0.225 RESID 133 (Y): N 114.580 114.580 117.960 -3.380 RESID 133 (Y): HA 5.180 5.180 4.762 0.418 RESID 133 (Y): CA 54.800 54.800 55.901 -1.101 RESID 133 (Y): CB 38.990 38.990 37.754 1.236 RESID 133 (Y): H 8.300 8.300 8.229 0.071 RESID 134 (P): HA 4.020 4.020 4.161 -0.141 RESID 134 (P): CA 65.560 65.560 65.639 -0.079 RESID 134 (P): CB 31.810 31.810 32.007 -0.197 RESID 135 (Q): HA 3.860 3.860 4.128 -0.268 RESID 135 (Q): C 177.590 177.590 178.904 -1.314 RESID 135 (Q): CA 58.740 58.740 59.250 -0.510 RESID 135 (Q): CB 26.860 26.860 27.999 -1.139 RESID 136 (Y): N 119.770 119.770 119.191 0.579 RESID 136 (Y): HA 4.740 4.740 4.297 0.443 RESID 136 (Y): C 178.360 178.360 178.170 0.190 RESID 136 (Y): CA 57.800 57.800 60.852 -3.052 RESID 136 (Y): CB 37.610 37.610 37.972 -0.362 RESID 136 (Y): H 7.190 7.190 8.125 -0.935 RESID 137 (V): N 120.150 120.150 119.663 0.487 RESID 137 (V): HA 3.380 3.380 3.746 -0.366 RESID 137 (V): C 176.300 176.300 178.009 -1.709 RESID 137 (V): CA 65.840 65.840 67.567 -1.727 RESID 137 (V): CB 31.210 31.210 31.455 -0.245 RESID 137 (V): H 7.090 7.090 7.673 -0.583 RESID 138 (V): N 116.790 116.790 119.908 -3.118 RESID 138 (V): HA 3.550 3.550 3.983 -0.433 RESID 138 (V): C 176.590 176.590 178.108 -1.518 RESID 138 (V): CA 66.890 66.890 67.413 -0.523 RESID 138 (V): CB 32.060 32.060 31.439 0.621 RESID 138 (V): H 7.040 7.040 8.002 -0.962 RESID 139 (S): N 110.510 110.510 114.705 -4.195 RESID 139 (S): HA 4.120 4.120 4.219 -0.099 RESID 139 (S): C 177.270 177.270 175.817 1.453 RESID 139 (S): CA 61.080 61.080 61.894 -0.814 RESID 139 (S): CB 62.600 62.600 62.957 -0.357 RESID 139 (S): H 7.810 7.810 7.957 -0.147 RESID 140 (R): N 122.490 122.490 121.297 1.193 RESID 140 (R): HA 4.060 4.060 4.172 -0.112 RESID 140 (R): C 177.250 177.250 178.680 -1.430 RESID 140 (R): CA 60.200 60.200 58.989 1.211 RESID 140 (R): CB 30.130 30.130 30.507 -0.377 RESID 140 (R): H 7.680 7.680 7.803 -0.123 RESID 141 (F): N 119.580 119.580 120.665 -1.085 RESID 141 (F): HA 3.860 3.860 4.439 -0.579 RESID 141 (F): C 177.660 177.660 176.492 1.168 RESID 141 (F): CA 61.640 61.640 60.915 0.725 RESID 141 (F): CB 40.070 40.070 39.145 0.925 RESID 141 (F): H 8.730 8.730 8.459 0.271 RESID 142 (E): N 112.170 112.170 116.441 -4.271 RESID 142 (E): HA 3.950 3.950 4.103 -0.153 RESID 142 (E): C 176.440 176.440 177.002 -0.562 RESID 142 (E): CA 56.150 56.150 57.235 -1.085 RESID 142 (E): CB 29.520 29.520 30.160 -0.640 RESID 142 (E): H 7.390 7.390 7.843 -0.453 RESID 143 (T): N 121.890 121.890 118.338 3.552 RESID 143 (T): HA 4.340 4.340 4.624 -0.284 RESID 143 (T): CA 61.900 61.900 60.502 1.398 RESID 143 (T): CB 69.700 69.700 68.441 1.259 RESID 143 (T): H 7.840 7.840 7.638 0.202 RESID 144 (P): HA 4.170 4.170 4.251 -0.081 RESID 144 (P): CA 63.510 63.510 64.068 -0.558 RESID 144 (P): CB 31.810 31.810 31.834 -0.024 RESID 145 (G): C 173.780 173.780 174.611 -0.831 RESID 145 (G): CA 44.870 44.870 44.966 -0.096 RESID 146 (I): N 120.790 120.790 121.204 -0.414 RESID 146 (I): HA 4.030 4.030 4.103 -0.073 RESID 146 (I): C 176.380 176.380 174.874 1.506 RESID 146 (I): CA 60.980 60.980 60.637 0.343 RESID 146 (I): CB 36.220 36.220 39.478 -3.258 RESID 146 (I): H 7.000 7.000 7.436 -0.436 RESID 147 (A): N 132.190 132.190 128.978 3.212 RESID 147 (A): HA 4.030 4.030 4.260 -0.230 RESID 147 (A): C 175.470 175.470 176.399 -0.929 RESID 147 (A): CA 53.420 53.420 52.742 0.678 RESID 147 (A): CB 20.470 20.470 19.645 0.825 RESID 147 (A): H 8.110 8.110 8.404 -0.294 RESID 148 (S): N 111.100 111.100 114.787 -3.687 RESID 148 (S): HA 4.940 4.940 4.815 0.125 RESID 148 (S): C 172.190 172.190 173.863 -1.673 RESID 148 (S): CA 55.480 55.480 57.825 -2.345 RESID 148 (S): CB 65.360 65.360 65.710 -0.350 RESID 148 (S): H 8.150 8.150 8.340 -0.190 RESID 149 (S): N 113.180 113.180 116.814 -3.634 RESID 149 (S): HA 4.950 4.950 5.015 -0.065 RESID 149 (S): CA 56.010 56.010 55.557 0.453 RESID 149 (S): CB 62.720 62.720 64.945 -2.225 RESID 149 (S): H 7.840 7.840 8.399 -0.559 RESID 150 (P): HA 4.290 4.290 4.253 0.037 RESID 150 (P): CA 66.490 66.490 65.953 0.537 RESID 150 (P): CB 31.440 31.440 31.795 -0.355 RESID 151 (E): HA 4.090 4.090 4.057 0.033 RESID 151 (E): C 179.370 179.370 179.027 0.343 RESID 151 (E): CA 59.680 59.680 59.483 0.197 RESID 151 (E): CB 29.890 29.890 29.295 0.595 RESID 152 (C): N 116.520 116.520 117.894 -1.374 RESID 152 (C): HA 4.240 4.240 3.801 0.439 RESID 152 (C): C 176.560 176.560 176.911 -0.351 RESID 152 (C): CA 65.170 65.170 63.682 1.488 RESID 152 (C): CB 28.360 28.360 27.255 1.105 RESID 152 (C): H 7.710 7.710 7.465 0.245 RESID 153 (M): N 118.160 118.160 119.210 -1.050 RESID 153 (M): HA 3.880 3.880 3.654 0.226 RESID 153 (M): C 177.380 177.380 178.155 -0.775 RESID 153 (M): CA 59.500 59.500 59.708 -0.208 RESID 153 (M): CB 32.780 32.780 32.224 0.556 RESID 153 (M): H 8.490 8.490 8.100 0.390 RESID 154 (E): N 119.660 119.660 119.706 -0.046 RESID 154 (E): HA 3.860 3.860 3.969 -0.109 RESID 154 (E): C 179.260 179.260 179.330 -0.070 RESID 154 (E): CA 59.880 59.880 59.440 0.440 RESID 154 (E): CB 29.780 29.780 29.523 0.257 RESID 154 (E): H 8.150 8.150 7.754 0.396 RESID 155 (L): N 121.910 121.910 119.905 2.005 RESID 155 (L): HA 4.050 4.050 3.912 0.138 RESID 155 (L): C 177.760 177.760 178.794 -1.034 RESID 155 (L): CA 57.790 57.790 57.868 -0.078 RESID 155 (L): CB 41.380 41.380 41.569 -0.189 RESID 155 (L): H 7.580 7.580 7.671 -0.091 RESID 156 (Y): N 121.320 121.320 119.651 1.669 RESID 156 (Y): HA 3.710 3.710 3.866 -0.156 RESID 156 (Y): C 176.130 176.130 177.275 -1.145 RESID 156 (Y): CA 59.650 59.650 61.099 -1.449 RESID 156 (Y): CB 38.370 38.370 37.562 0.808 RESID 156 (Y): H 8.130 8.130 7.815 0.315 RESID 157 (M): N 117.770 117.770 119.079 -1.309 RESID 157 (M): HA 3.430 3.430 3.616 -0.186 RESID 157 (M): C 177.560 177.560 177.931 -0.371 RESID 157 (M): CA 59.590 59.590 59.606 -0.016 RESID 157 (M): CB 32.830 32.830 32.396 0.434 RESID 157 (M): H 8.320 8.320 7.927 0.393 RESID 158 (E): N 119.230 119.230 118.584 0.646 RESID 158 (E): HA 3.930 3.930 4.134 -0.204 RESID 158 (E): C 178.310 178.310 178.976 -0.666 RESID 158 (E): CA 58.880 58.880 59.122 -0.242 RESID 158 (E): CB 28.660 28.660 29.057 -0.397 RESID 158 (E): H 7.560 7.560 7.815 -0.255 RESID 159 (A): N 122.050 122.050 122.208 -0.158 RESID 159 (A): HA 3.620 3.620 4.031 -0.411 RESID 159 (A): C 178.620 178.620 179.806 -1.186 RESID 159 (A): CA 55.600 55.600 55.005 0.595 RESID 159 (A): CB 19.130 19.130 18.173 0.957 RESID 159 (A): H 8.100 8.100 7.687 0.413 RESID 160 (L): N 116.480 116.480 118.571 -2.091 RESID 160 (L): HA 3.490 3.490 3.674 -0.184 RESID 160 (L): C 179.580 179.580 179.327 0.253 RESID 160 (L): CA 57.340 57.340 57.832 -0.492 RESID 160 (L): CB 42.070 42.070 41.313 0.757 RESID 160 (L): H 8.230 8.230 7.656 0.574 RESID 161 (Q): N 117.810 117.810 117.543 0.267 RESID 161 (Q): HA 3.370 3.370 3.837 -0.467 RESID 161 (Q): C 179.560 179.560 178.885 0.675 RESID 161 (Q): CA 59.160 59.160 59.113 0.047 RESID 161 (Q): CB 28.170 28.170 28.420 -0.250 RESID 161 (Q): H 7.700 7.700 7.852 -0.152 RESID 162 (R): N 118.560 118.560 119.665 -1.105 RESID 162 (R): HA 3.990 3.990 4.071 -0.081 RESID 162 (R): C 178.470 178.470 178.487 -0.017 RESID 162 (R): CA 59.020 59.020 58.927 0.093 RESID 162 (R): CB 30.430 30.430 30.237 0.193 RESID 162 (R): H 8.040 8.040 7.738 0.302 RESID 163 (I): N 111.020 111.020 112.672 -1.652 RESID 163 (I): HA 4.430 4.430 4.403 0.027 RESID 163 (I): CA 61.110 61.110 60.936 0.174 RESID 163 (I): CB 37.590 37.590 37.214 0.376 RESID 163 (I): H 7.360 7.360 7.646 -0.286 RESID 164 (G): C 174.840 174.840 174.299 0.541 RESID 164 (G): CA 45.650 45.650 45.332 0.318 RESID 165 (R): N 124.060 124.060 122.176 1.884 RESID 165 (R): HA 4.500 4.500 4.542 -0.042 RESID 165 (R): CA 54.740 54.740 54.719 0.021 RESID 165 (R): CB 28.930 28.930 28.875 0.055 RESID 165 (R): H 8.030 8.030 7.835 0.195 RESID 166 (H): HA 4.310 4.310 4.274 0.036 RESID 166 (H): CA 57.770 57.770 59.100 -1.330 RESID 166 (H): CB 31.680 31.680 29.601 2.079 RESID 167 (S): HA 4.240 4.240 3.925 0.315 RESID 167 (S): CA 61.260 61.260 61.766 -0.506 RESID 167 (S): CB 62.220 62.220 62.367 -0.147 RESID 168 (E): HA 3.990 3.990 4.064 -0.074 RESID 168 (E): CA 59.600 59.600 58.937 0.663 RESID 168 (E): CB 29.840 29.840 29.172 0.669 RESID 169 (A): HA 3.750 3.750 3.777 -0.027 RESID 169 (A): C 178.850 178.850 178.920 -0.070 RESID 169 (A): CA 55.080 55.080 55.329 -0.249 RESID 169 (A): CB 18.430 18.430 18.157 0.273 RESID 169 (A): H 7.630 7.630 7.411 0.219 RESID 170 (D): N 118.200 118.200 119.075 -0.875 RESID 170 (D): HA 4.360 4.360 4.231 0.129 RESID 170 (D): C 177.860 177.860 177.871 -0.011 RESID 170 (D): CA 56.720 56.720 57.659 -0.939 RESID 170 (D): CB 40.630 40.630 40.899 -0.269 RESID 170 (D): H 8.130 8.130 7.871 0.259 RESID 171 (A): N 122.450 122.450 121.967 0.483 RESID 171 (A): HA 4.090 4.090 3.991 0.099 RESID 171 (A): C 180.200 180.200 179.618 0.582 RESID 171 (A): CA 54.630 54.630 55.217 -0.587 RESID 171 (A): CB 17.960 17.960 18.630 -0.670 RESID 171 (A): H 7.520 7.520 7.482 0.037 RESID 172 (V): N 119.580 119.580 119.356 0.224 RESID 172 (V): HA 3.710 3.710 3.613 0.097 RESID 172 (V): CA 65.790 65.790 67.458 -1.668 RESID 172 (V): CB 31.480 31.480 31.267 0.213 RESID 172 (V): H 7.620 7.620 7.734 -0.114 RESID 173 (R): HA 3.800 3.800 3.840 -0.040 RESID 173 (R): CA 59.370 59.370 59.766 -0.396 RESID 173 (R): CB 29.730 29.730 30.054 -0.324 RESID 173 (R): H 8.090 8.090 7.845 0.245 RESID 174 (Q): HA 4.040 4.040 4.000 0.040 RESID 174 (Q): CA 58.120 58.120 59.089 -0.969 RESID 174 (Q): CB 28.840 28.840 28.569 0.271 RESID 175 (N): HA 4.610 4.610 4.822 -0.212 RESID 175 (N): CA 54.860 54.860 55.736 -0.875 RESID 175 (N): CB 38.810 38.810 38.265 0.545 RESID 176 (L): HA 4.140 4.140 3.976 0.164 RESID 176 (L): CA 56.680 56.680 58.366 -1.686 RESID 176 (L): CB 42.410 42.410 41.960 0.450 N HA C CA CB H RESID 99 (V): ----- -0.333 ----- 0.951 -1.638 ----- RESID 100 (S): ----- -0.119 ----- 0.369 -1.582 ----- RESID 101 (H): ----- -0.083 ----- 0.250 0.913 ----- RESID 102 (A): ----- 0.195 ----- -2.688 0.871 ----- RESID 103 (M): ----- 0.243 ----- -1.781 0.051 ----- RESID 104 (L): ----- 0.032 ----- 1.084 0.562 ----- RESID 105 (A): ----- 0.066 ----- 0.133 -0.435 ----- RESID 106 (T): ----- -0.274 -0.461 0.127 0.276 ----- RESID 107 (R): 0.408 -0.073 -0.036 -0.974 -0.061 0.352 RESID 108 (E): 4.037 -1.139 -1.472 0.008 0.474 0.302 RESID 109 (Q): -0.537 0.013 1.354 -0.071 -0.450 -0.270 RESID 110 (E): -1.375 -0.135 0.290 -0.176 -0.006 0.156 RESID 111 (A): 1.233 -0.198 -0.053 -0.143 -1.248 0.135 RESID 112 (N): -0.940 0.178 -1.082 -2.006 -0.140 -0.100 RESID 113 (K): 2.065 -0.057 -0.813 0.147 -0.443 -0.197 RESID 114 (D): -1.833 -0.008 0.779 -0.690 -0.834 -1.031 RESID 115 (L): -0.699 -0.537 -1.082 1.823 -0.670 -0.227 RESID 116 (T): -4.689 0.015 -0.151 -0.641 0.268 0.293 RESID 117 (S): -1.244 0.187 ----- -2.043 -0.905 -0.371 RESID 118 (P): ----- -0.158 ----- -0.679 -0.198 ----- RESID 119 (D): ----- -0.101 ----- -0.563 0.210 ----- RESID 120 (A): ----- 0.078 0.653 -0.573 -0.439 ----- RESID 121 (Q): -1.822 -0.169 -1.895 -1.458 -2.425 -0.693 RESID 122 (A): -2.608 -0.502 -0.477 0.163 -0.349 0.103 RESID 123 (A): -3.984 -0.153 1.029 -0.065 -0.259 -0.121 RESID 124 (F): -1.759 0.555 -0.396 -2.918 -0.043 -0.751 RESID 125 (Y): 0.534 0.444 0.216 -4.475 -0.284 0.588 RESID 126 (K): -2.341 -0.101 -0.015 0.640 0.498 0.786 RESID 127 (L): -0.606 0.213 0.793 -0.776 0.120 -0.860 RESID 128 (L): 3.795 0.057 0.752 0.440 0.503 0.922 RESID 129 (L): 0.231 -0.060 1.123 0.286 -0.697 0.524 RESID 130 (Q): 1.793 0.031 -0.655 -0.089 0.034 0.090 RESID 131 (S): -1.397 -0.143 -1.817 -1.175 0.353 -0.407 RESID 132 (N): -2.761 -0.179 -1.027 -0.490 0.382 -0.225 RESID 133 (Y): -3.380 0.418 ----- -1.101 1.236 0.071 RESID 134 (P): ----- -0.141 ----- -0.079 -0.197 ----- RESID 135 (Q): ----- -0.268 -1.314 -0.510 -1.139 ----- RESID 136 (Y): 0.579 0.443 0.190 -3.052 -0.362 -0.935 RESID 137 (V): 0.487 -0.366 -1.709 -1.727 -0.245 -0.583 RESID 138 (V): -3.118 -0.433 -1.518 -0.523 0.621 -0.962 RESID 139 (S): -4.195 -0.099 1.453 -0.814 -0.357 -0.147 RESID 140 (R): 1.193 -0.112 -1.430 1.211 -0.377 -0.123 RESID 141 (F): -1.085 -0.579 1.168 0.725 0.925 0.271 RESID 142 (E): -4.271 -0.153 -0.562 -1.085 -0.640 -0.453 RESID 143 (T): 3.552 -0.284 ----- 1.398 1.259 0.202 RESID 144 (P): ----- -0.081 ----- -0.558 -0.024 ----- RESID 145 (G): ----- ----- -0.831 -0.096 ----- ----- RESID 146 (I): -0.414 -0.073 1.506 0.343 -3.258 -0.436 RESID 147 (A): 3.212 -0.230 -0.929 0.678 0.825 -0.294 RESID 148 (S): -3.687 0.125 -1.673 -2.345 -0.350 -0.190 RESID 149 (S): -3.634 -0.065 ----- 0.453 -2.225 -0.559 RESID 150 (P): ----- 0.037 ----- 0.537 -0.355 ----- RESID 151 (E): ----- 0.033 0.343 0.197 0.595 ----- RESID 152 (C): -1.374 0.439 -0.351 1.488 1.105 0.245 RESID 153 (M): -1.050 0.226 -0.775 -0.208 0.556 0.390 RESID 154 (E): -0.046 -0.109 -0.070 0.440 0.257 0.396 RESID 155 (L): 2.005 0.138 -1.034 -0.078 -0.189 -0.091 RESID 156 (Y): 1.669 -0.156 -1.145 -1.449 0.808 0.315 RESID 157 (M): -1.309 -0.186 -0.371 -0.016 0.434 0.393 RESID 158 (E): 0.646 -0.204 -0.666 -0.242 -0.397 -0.255 RESID 159 (A): -0.158 -0.411 -1.186 0.595 0.957 0.413 RESID 160 (L): -2.091 -0.184 0.253 -0.492 0.757 0.574 RESID 161 (Q): 0.267 -0.467 0.675 0.047 -0.250 -0.152 RESID 162 (R): -1.105 -0.081 -0.017 0.093 0.193 0.302 RESID 163 (I): -1.652 0.027 ----- 0.174 0.376 -0.286 RESID 164 (G): ----- ----- 0.541 0.318 ----- ----- RESID 165 (R): 1.884 -0.042 ----- 0.021 0.055 0.195 RESID 166 (H): ----- 0.036 ----- -1.330 2.079 ----- RESID 167 (S): ----- 0.315 ----- -0.506 -0.147 ----- RESID 168 (E): ----- -0.074 ----- 0.663 0.669 ----- RESID 169 (A): ----- -0.027 -0.070 -0.249 0.273 0.219 RESID 170 (D): -0.875 0.129 -0.011 -0.939 -0.269 0.259 RESID 171 (A): 0.483 0.099 0.582 -0.587 -0.670 0.037 RESID 172 (V): 0.224 0.097 ----- -1.668 0.213 -0.114 RESID 173 (R): ----- -0.040 ----- -0.396 -0.324 0.245 RESID 174 (Q): ----- 0.040 ----- -0.969 0.271 ----- RESID 175 (N): ----- -0.212 ----- -0.875 0.545 ----- RESID 176 (L): ----- 0.164 ----- -1.686 0.450 ----- DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 52 Average Difference: 0.610 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 81 Average Difference: 0.053 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 52 Average Difference: 0.258 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 79 Average Difference: 0.405 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 77 Average Difference: 0.053 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 54 Average Difference: 0.038 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.797 -0.527 RESID 98 (A): CA 52.680 52.680 51.824 0.856 RESID 98 (A): CB 19.140 19.140 19.223 -0.083 RESID 99 (V): HA 4.090 4.090 4.495 -0.405 RESID 99 (V): CA 62.090 62.090 60.525 1.565 RESID 99 (V): CB 32.910 32.910 34.412 -1.502 RESID 100 (S): HA 4.440 4.440 4.922 -0.482 RESID 100 (S): CA 58.220 58.220 57.485 0.735 RESID 100 (S): CB 63.900 63.900 65.962 -2.062 RESID 101 (H): HA 4.320 4.320 4.161 0.159 RESID 101 (H): CA 59.360 59.360 58.121 1.239 RESID 101 (H): CB 30.560 30.560 29.076 1.484 RESID 102 (A): HA 4.290 4.290 3.702 0.588 RESID 102 (A): CA 52.270 52.270 54.557 -2.287 RESID 102 (A): CB 19.120 19.120 17.964 1.156 RESID 103 (M): HA 4.290 4.290 3.992 0.298 RESID 103 (M): CA 57.500 57.500 59.360 -1.860 RESID 103 (M): CB 32.270 32.270 32.391 -0.121 RESID 104 (L): HA 3.990 3.990 3.940 0.050 RESID 104 (L): CA 58.660 58.660 57.634 1.026 RESID 104 (L): CB 41.730 41.730 41.141 0.589 RESID 105 (A): HA 4.070 4.070 3.932 0.138 RESID 105 (A): CA 55.050 55.050 55.034 0.016 RESID 105 (A): CB 17.860 17.860 18.122 -0.262 RESID 106 (T): HA 3.870 3.870 4.038 -0.168 RESID 106 (T): C 176.470 176.470 176.915 -0.445 RESID 106 (T): CA 66.390 66.390 66.468 -0.078 RESID 106 (T): CB 68.680 68.680 68.710 -0.030 RESID 107 (R): N 120.110 120.110 119.505 0.605 RESID 107 (R): HA 4.000 4.000 4.035 -0.035 RESID 107 (R): C 178.780 178.780 178.577 0.203 RESID 107 (R): CA 57.640 57.640 58.498 -0.858 RESID 107 (R): CB 29.310 29.310 29.458 -0.148 RESID 107 (R): H 8.110 8.110 7.656 0.454 RESID 108 (E): N 124.150 124.150 120.058 4.092 RESID 108 (E): HA 2.170 2.170 3.303 -1.133 RESID 108 (E): C 177.220 177.220 178.699 -1.479 RESID 108 (E): CA 59.130 59.130 59.079 0.051 RESID 108 (E): CB 29.670 29.670 29.125 0.545 RESID 108 (E): H 8.330 8.330 8.000 0.330 RESID 109 (Q): N 117.750 117.750 118.225 -0.475 RESID 109 (Q): HA 3.860 3.860 3.856 0.004 RESID 109 (Q): C 179.570 179.570 178.576 0.994 RESID 109 (Q): CA 58.840 58.840 59.018 -0.178 RESID 109 (Q): CB 28.060 28.060 28.560 -0.500 RESID 109 (Q): H 7.670 7.670 7.939 -0.269 RESID 110 (E): N 118.560 118.560 119.687 -1.127 RESID 110 (E): HA 3.790 3.790 3.925 -0.135 RESID 110 (E): C 178.860 178.860 178.781 0.079 RESID 110 (E): CA 59.060 59.060 59.173 -0.113 RESID 110 (E): CB 29.560 29.560 29.353 0.207 RESID 110 (E): H 7.820 7.820 7.704 0.116 RESID 111 (A): N 122.870 122.870 121.726 1.144 RESID 111 (A): HA 3.780 3.780 4.010 -0.230 RESID 111 (A): C 179.250 179.250 179.147 0.103 RESID 111 (A): CA 54.770 54.770 54.736 0.034 RESID 111 (A): CB 16.870 16.870 18.364 -1.494 RESID 111 (A): H 7.740 7.740 7.670 0.070 RESID 112 (N): N 114.500 114.500 115.183 -0.683 RESID 112 (N): HA 4.530 4.530 4.347 0.183 RESID 112 (N): C 176.280 176.280 177.589 -1.309 RESID 112 (N): CA 53.360 53.360 55.355 -1.995 RESID 112 (N): CB 37.970 37.970 38.241 -0.271 RESID 112 (N): H 7.910 7.910 7.941 -0.031 RESID 113 (K): N 120.590 120.590 117.757 2.833 RESID 113 (K): HA 4.020 4.020 4.034 -0.014 RESID 113 (K): C 176.340 176.340 177.057 -0.717 RESID 113 (K): CA 58.090 58.090 58.656 -0.566 RESID 113 (K): CB 32.620 32.620 33.021 -0.401 RESID 113 (K): H 7.500 7.500 7.696 -0.196 RESID 114 (D): N 116.100 116.100 118.070 -1.970 RESID 114 (D): HA 4.840 4.840 4.777 0.063 RESID 114 (D): C 176.000 176.000 175.218 0.782 RESID 114 (D): CA 52.600 52.600 53.392 -0.792 RESID 114 (D): CB 40.470 40.470 41.609 -1.139 RESID 114 (D): H 6.850 6.850 7.819 -0.969 RESID 115 (L): N 123.860 123.860 123.556 0.304 RESID 115 (L): HA 4.070 4.070 4.738 -0.668 RESID 115 (L): C 176.310 176.310 176.932 -0.622 RESID 115 (L): CA 57.060 57.060 55.794 1.266 RESID 115 (L): CB 41.640 41.640 42.032 -0.393 RESID 115 (L): H 8.430 8.430 8.555 -0.125 RESID 116 (T): N 103.540 103.540 108.401 -4.861 RESID 116 (T): HA 4.350 4.350 4.314 0.036 RESID 116 (T): C 174.280 174.280 174.722 -0.442 RESID 116 (T): CA 61.720 61.720 62.425 -0.705 RESID 116 (T): CB 69.100 69.100 68.555 0.545 RESID 116 (T): H 7.910 7.910 7.833 0.077 RESID 117 (S): N 116.860 116.860 117.350 -0.490 RESID 117 (S): HA 5.080 5.080 4.874 0.206 RESID 117 (S): CA 52.970 52.970 54.971 -2.002 RESID 117 (S): CB 63.040 63.040 64.183 -1.143 RESID 117 (S): H 7.230 7.230 7.545 -0.315 RESID 118 (P): HA 4.090 4.090 4.242 -0.152 RESID 118 (P): CA 64.550 64.550 65.236 -0.686 RESID 118 (P): CB 31.750 31.750 31.925 -0.175 RESID 119 (D): HA 4.220 4.220 4.331 -0.111 RESID 119 (D): CA 56.940 56.940 57.397 -0.457 RESID 119 (D): CB 40.060 40.060 39.861 0.199 RESID 120 (A): HA 4.040 4.040 3.919 0.121 RESID 120 (A): C 180.430 180.430 179.727 0.703 RESID 120 (A): CA 54.430 54.430 55.091 -0.661 RESID 120 (A): CB 18.050 18.050 18.534 -0.484 RESID 121 (Q): N 116.200 116.200 118.005 -1.805 RESID 121 (Q): HA 3.850 3.850 4.023 -0.173 RESID 121 (Q): C 176.830 176.830 178.726 -1.896 RESID 121 (Q): CA 56.780 56.780 58.235 -1.455 RESID 121 (Q): CB 25.600 25.600 28.028 -2.428 RESID 121 (Q): H 7.220 7.220 7.917 -0.697 RESID 122 (A): N 120.300 120.300 122.907 -2.607 RESID 122 (A): HA 3.850 3.850 4.341 -0.491 RESID 122 (A): C 179.170 179.170 179.650 -0.480 RESID 122 (A): CA 55.420 55.420 55.243 0.177 RESID 122 (A): CB 18.050 18.050 18.396 -0.346 RESID 122 (A): H 8.430 8.430 8.312 0.118 RESID 123 (A): N 117.590 117.590 121.592 -4.002 RESID 123 (A): HA 3.980 3.980 4.131 -0.151 RESID 123 (A): C 180.410 180.410 179.377 1.033 RESID 123 (A): CA 54.970 54.970 55.039 -0.069 RESID 123 (A): CB 18.030 18.030 18.291 -0.261 RESID 123 (A): H 7.630 7.630 7.748 -0.118 RESID 124 (F): N 118.510 118.510 120.217 -1.707 RESID 124 (F): HA 4.630 4.630 4.072 0.558 RESID 124 (F): C 176.900 176.900 177.261 -0.361 RESID 124 (F): CA 57.840 57.840 60.650 -2.810 RESID 124 (F): CB 38.720 38.720 38.751 -0.031 RESID 124 (F): H 7.100 7.100 7.833 -0.733 RESID 125 (Y): N 118.670 118.670 118.190 0.480 RESID 125 (Y): HA 4.250 4.250 3.773 0.477 RESID 125 (Y): C 178.370 178.370 178.128 0.242 RESID 125 (Y): CA 57.920 57.920 62.384 -4.464 RESID 125 (Y): CB 37.580 37.580 37.844 -0.264 RESID 125 (Y): H 9.030 9.030 8.402 0.628 RESID 126 (K): N 117.050 117.050 119.350 -2.300 RESID 126 (K): HA 3.870 3.870 3.964 -0.094 RESID 126 (K): C 179.030 179.030 179.033 -0.003 RESID 126 (K): CA 60.560 60.560 59.898 0.662 RESID 126 (K): CB 32.770 32.770 32.263 0.507 RESID 126 (K): H 8.630 8.630 7.820 0.810 RESID 127 (L): N 119.510 119.510 120.033 -0.523 RESID 127 (L): HA 4.230 4.230 3.965 0.265 RESID 127 (L): C 180.090 180.090 179.010 1.080 RESID 127 (L): CA 57.190 57.190 58.053 -0.863 RESID 127 (L): CB 41.890 41.890 41.675 0.214 RESID 127 (L): H 7.050 7.050 7.854 -0.804 RESID 128 (L): N 122.840 122.840 119.047 3.793 RESID 128 (L): HA 3.840 3.840 3.774 0.066 RESID 128 (L): C 179.900 179.900 179.150 0.750 RESID 128 (L): CA 58.340 58.340 57.908 0.432 RESID 128 (L): CB 41.980 41.980 41.470 0.510 RESID 128 (L): H 8.530 8.530 7.591 0.939 RESID 129 (L): N 119.210 119.210 119.029 0.181 RESID 129 (L): HA 3.820 3.820 3.868 -0.048 RESID 129 (L): C 180.680 180.680 179.631 1.049 RESID 129 (L): CA 58.370 58.370 58.033 0.337 RESID 129 (L): CB 40.870 40.870 41.609 -0.739 RESID 129 (L): H 8.300 8.300 7.707 0.593 RESID 130 (Q): N 121.110 121.110 118.575 2.535 RESID 130 (Q): HA 4.040 4.040 4.017 0.023 RESID 130 (Q): C 177.160 177.160 178.002 -0.842 RESID 130 (Q): CA 58.580 58.580 58.534 0.046 RESID 130 (Q): CB 28.870 28.870 28.758 0.112 RESID 130 (Q): H 8.040 8.040 7.948 0.092 RESID 131 (S): N 112.190 112.190 112.286 -0.096 RESID 131 (S): HA 4.370 4.370 4.540 -0.170 RESID 131 (S): C 171.790 171.790 173.962 -2.172 RESID 131 (S): CA 58.070 58.070 58.742 -0.672 RESID 131 (S): CB 63.830 63.830 63.792 0.038 RESID 131 (S): H 7.550 7.550 7.920 -0.370 RESID 132 (N): N 112.660 112.660 118.665 -6.005 RESID 132 (N): HA 4.180 4.180 4.258 -0.078 RESID 132 (N): C 173.080 173.080 173.517 -0.437 RESID 132 (N): CA 53.930 53.930 54.610 -0.680 RESID 132 (N): CB 36.330 36.330 36.619 -0.289 RESID 132 (N): H 7.640 7.640 7.881 -0.241 RESID 133 (Y): N 114.580 114.580 118.936 -4.356 RESID 133 (Y): HA 5.180 5.180 4.815 0.365 RESID 133 (Y): CA 54.800 54.800 55.664 -0.864 RESID 133 (Y): CB 38.990 38.990 38.028 0.962 RESID 133 (Y): H 8.300 8.300 8.312 -0.012 RESID 134 (P): HA 4.020 4.020 4.126 -0.106 RESID 134 (P): CA 65.560 65.560 65.923 -0.363 RESID 134 (P): CB 31.810 31.810 31.959 -0.149 RESID 135 (Q): HA 3.860 3.860 4.114 -0.254 RESID 135 (Q): C 177.590 177.590 178.475 -0.885 RESID 135 (Q): CA 58.740 58.740 59.172 -0.432 RESID 135 (Q): CB 26.860 26.860 28.335 -1.475 RESID 136 (Y): N 119.770 119.770 119.150 0.620 RESID 136 (Y): HA 4.740 4.740 4.300 0.440 RESID 136 (Y): C 178.360 178.360 178.386 -0.026 RESID 136 (Y): CA 57.800 57.800 60.761 -2.961 RESID 136 (Y): CB 37.610 37.610 38.112 -0.502 RESID 136 (Y): H 7.190 7.190 8.133 -0.943 RESID 137 (V): N 120.150 120.150 119.305 0.845 RESID 137 (V): HA 3.380 3.380 3.794 -0.414 RESID 137 (V): C 176.300 176.300 178.461 -2.161 RESID 137 (V): CA 65.840 65.840 66.582 -0.742 RESID 137 (V): CB 31.210 31.210 30.782 0.428 RESID 137 (V): H 7.090 7.090 7.650 -0.560 RESID 138 (V): N 116.790 116.790 120.318 -3.528 RESID 138 (V): HA 3.550 3.550 4.171 -0.621 RESID 138 (V): C 176.590 176.590 178.535 -1.945 RESID 138 (V): CA 66.890 66.890 66.828 0.062 RESID 138 (V): CB 32.060 32.060 30.671 1.389 RESID 138 (V): H 7.040 7.040 8.129 -1.089 RESID 139 (S): N 110.510 110.510 115.367 -4.857 RESID 139 (S): HA 4.120 4.120 4.196 -0.076 RESID 139 (S): C 177.270 177.270 176.534 0.736 RESID 139 (S): CA 61.080 61.080 61.624 -0.544 RESID 139 (S): CB 62.600 62.600 62.967 -0.367 RESID 139 (S): H 7.810 7.810 7.939 -0.129 RESID 140 (R): N 122.490 122.490 120.587 1.903 RESID 140 (R): HA 4.060 4.060 4.165 -0.105 RESID 140 (R): C 177.250 177.250 179.090 -1.840 RESID 140 (R): CA 60.200 60.200 59.211 0.989 RESID 140 (R): CB 30.130 30.130 30.307 -0.177 RESID 140 (R): H 7.680 7.680 7.789 -0.109 RESID 141 (F): N 119.580 119.580 120.615 -1.035 RESID 141 (F): HA 3.860 3.860 4.435 -0.575 RESID 141 (F): C 177.660 177.660 176.502 1.158 RESID 141 (F): CA 61.640 61.640 60.893 0.747 RESID 141 (F): CB 40.070 40.070 39.128 0.942 RESID 141 (F): H 8.730 8.730 8.439 0.291 RESID 142 (E): N 112.170 112.170 116.716 -4.546 RESID 142 (E): HA 3.950 3.950 4.118 -0.168 RESID 142 (E): C 176.440 176.440 176.981 -0.541 RESID 142 (E): CA 56.150 56.150 57.211 -1.061 RESID 142 (E): CB 29.520 29.520 30.123 -0.603 RESID 142 (E): H 7.390 7.390 7.889 -0.499 RESID 143 (T): N 121.890 121.890 118.741 3.149 RESID 143 (T): HA 4.340 4.340 4.599 -0.259 RESID 143 (T): CA 61.900 61.900 59.846 2.054 RESID 143 (T): CB 69.700 69.700 68.825 0.875 RESID 143 (T): H 7.840 7.840 7.593 0.247 RESID 144 (P): HA 4.170 4.170 4.224 -0.054 RESID 144 (P): CA 63.510 63.510 63.997 -0.487 RESID 144 (P): CB 31.810 31.810 31.787 0.023 RESID 145 (G): C 173.780 173.780 174.615 -0.835 RESID 145 (G): CA 44.870 44.870 44.977 -0.107 RESID 146 (I): N 120.790 120.790 121.229 -0.439 RESID 146 (I): HA 4.030 4.030 4.108 -0.078 RESID 146 (I): C 176.380 176.380 174.864 1.516 RESID 146 (I): CA 60.980 60.980 60.660 0.320 RESID 146 (I): CB 36.220 36.220 39.493 -3.273 RESID 146 (I): H 7.000 7.000 7.442 -0.442 RESID 147 (A): N 132.190 132.190 128.993 3.197 RESID 147 (A): HA 4.030 4.030 4.267 -0.237 RESID 147 (A): C 175.470 175.470 176.384 -0.914 RESID 147 (A): CA 53.420 53.420 52.734 0.686 RESID 147 (A): CB 20.470 20.470 19.660 0.810 RESID 147 (A): H 8.110 8.110 8.420 -0.310 RESID 148 (S): N 111.100 111.100 114.818 -3.718 RESID 148 (S): HA 4.940 4.940 4.802 0.138 RESID 148 (S): C 172.190 172.190 173.067 -0.877 RESID 148 (S): CA 55.480 55.480 57.403 -1.923 RESID 148 (S): CB 65.360 65.360 65.147 0.213 RESID 148 (S): H 8.150 8.150 8.186 -0.036 RESID 149 (S): N 113.180 113.180 117.177 -3.997 RESID 149 (S): HA 4.950 4.950 5.062 -0.112 RESID 149 (S): CA 56.010 56.010 54.563 1.447 RESID 149 (S): CB 62.720 62.720 64.663 -1.943 RESID 149 (S): H 7.840 7.840 7.683 0.157 RESID 150 (P): HA 4.290 4.290 4.093 0.197 RESID 150 (P): CA 66.490 66.490 66.075 0.415 RESID 150 (P): CB 31.440 31.440 31.623 -0.183 RESID 151 (E): HA 4.090 4.090 4.056 0.034 RESID 151 (E): C 179.370 179.370 179.010 0.360 RESID 151 (E): CA 59.680 59.680 59.696 -0.016 RESID 151 (E): CB 29.890 29.890 28.917 0.973 RESID 152 (C): N 116.520 116.520 118.068 -1.548 RESID 152 (C): HA 4.240 4.240 3.810 0.430 RESID 152 (C): C 176.560 176.560 176.979 -0.419 RESID 152 (C): CA 65.170 65.170 63.247 1.923 RESID 152 (C): CB 28.360 28.360 27.124 1.236 RESID 152 (C): H 7.710 7.710 7.695 0.015 RESID 153 (M): N 118.160 118.160 119.183 -1.023 RESID 153 (M): HA 3.880 3.880 3.638 0.242 RESID 153 (M): C 177.380 177.380 178.127 -0.747 RESID 153 (M): CA 59.500 59.500 59.719 -0.219 RESID 153 (M): CB 32.780 32.780 32.203 0.577 RESID 153 (M): H 8.490 8.490 8.095 0.395 RESID 154 (E): N 119.660 119.660 119.647 0.013 RESID 154 (E): HA 3.860 3.860 3.946 -0.086 RESID 154 (E): C 179.260 179.260 179.327 -0.067 RESID 154 (E): CA 59.880 59.880 59.408 0.472 RESID 154 (E): CB 29.780 29.780 29.491 0.288 RESID 154 (E): H 8.150 8.150 7.724 0.426 RESID 155 (L): N 121.910 121.910 119.884 2.026 RESID 155 (L): HA 4.050 4.050 3.892 0.158 RESID 155 (L): C 177.760 177.760 178.773 -1.013 RESID 155 (L): CA 57.790 57.790 57.855 -0.065 RESID 155 (L): CB 41.380 41.380 41.547 -0.167 RESID 155 (L): H 7.580 7.580 7.658 -0.078 RESID 156 (Y): N 121.320 121.320 119.638 1.682 RESID 156 (Y): HA 3.710 3.710 3.848 -0.138 RESID 156 (Y): C 176.130 176.130 177.267 -1.137 RESID 156 (Y): CA 59.650 59.650 61.067 -1.417 RESID 156 (Y): CB 38.370 38.370 37.544 0.826 RESID 156 (Y): H 8.130 8.130 7.824 0.306 RESID 157 (M): N 117.770 117.770 119.060 -1.290 RESID 157 (M): HA 3.430 3.430 3.612 -0.182 RESID 157 (M): C 177.560 177.560 177.923 -0.363 RESID 157 (M): CA 59.590 59.590 59.589 0.001 RESID 157 (M): CB 32.830 32.830 32.382 0.448 RESID 157 (M): H 8.320 8.320 7.924 0.396 RESID 158 (E): N 119.230 119.230 118.186 1.044 RESID 158 (E): HA 3.930 3.930 3.886 0.044 RESID 158 (E): C 178.310 178.310 178.791 -0.481 RESID 158 (E): CA 58.880 58.880 59.221 -0.341 RESID 158 (E): CB 28.660 28.660 29.064 -0.404 RESID 158 (E): H 7.560 7.560 7.811 -0.251 RESID 159 (A): N 122.050 122.050 122.192 -0.142 RESID 159 (A): HA 3.620 3.620 4.012 -0.392 RESID 159 (A): C 178.620 178.620 179.785 -1.165 RESID 159 (A): CA 55.600 55.600 54.988 0.612 RESID 159 (A): CB 19.130 19.130 18.160 0.970 RESID 159 (A): H 8.100 8.100 7.667 0.433 RESID 160 (L): N 116.480 116.480 118.504 -2.024 RESID 160 (L): HA 3.490 3.490 3.635 -0.145 RESID 160 (L): C 179.580 179.580 179.265 0.315 RESID 160 (L): CA 57.340 57.340 57.796 -0.456 RESID 160 (L): CB 42.070 42.070 41.278 0.792 RESID 160 (L): H 8.230 8.230 7.639 0.591 RESID 161 (Q): N 117.810 117.810 117.732 0.078 RESID 161 (Q): HA 3.370 3.370 3.826 -0.456 RESID 161 (Q): C 179.560 179.560 179.130 0.430 RESID 161 (Q): CA 59.160 59.160 58.960 0.200 RESID 161 (Q): CB 28.170 28.170 28.334 -0.164 RESID 161 (Q): H 7.700 7.700 7.764 -0.064 RESID 162 (R): N 118.560 118.560 119.589 -1.029 RESID 162 (R): HA 3.990 3.990 4.045 -0.055 RESID 162 (R): C 178.470 178.470 178.442 0.028 RESID 162 (R): CA 59.020 59.020 58.889 0.131 RESID 162 (R): CB 30.430 30.430 30.211 0.219 RESID 162 (R): H 8.040 8.040 7.697 0.344 RESID 163 (I): N 111.020 111.020 112.586 -1.566 RESID 163 (I): HA 4.430 4.430 4.357 0.073 RESID 163 (I): CA 61.110 61.110 60.899 0.211 RESID 163 (I): CB 37.590 37.590 37.187 0.403 RESID 163 (I): H 7.360 7.360 7.592 -0.232 RESID 164 (G): C 174.840 174.840 173.972 0.868 RESID 164 (G): CA 45.650 45.650 45.037 0.613 RESID 165 (R): N 124.060 124.060 121.060 3.000 RESID 165 (R): HA 4.500 4.500 4.400 0.100 RESID 165 (R): CA 54.740 54.740 54.730 0.011 RESID 165 (R): CB 28.930 28.930 29.025 -0.095 RESID 165 (R): H 8.030 8.030 7.712 0.318 RESID 166 (H): HA 4.310 4.310 4.301 0.009 RESID 166 (H): CA 57.770 57.770 59.336 -1.566 RESID 166 (H): CB 31.680 31.680 30.103 1.577 RESID 167 (S): HA 4.240 4.240 4.113 0.127 RESID 167 (S): CA 61.260 61.260 62.364 -1.104 RESID 167 (S): CB 62.220 62.220 63.050 -0.830 RESID 168 (E): HA 3.990 3.990 4.115 -0.125 RESID 168 (E): CA 59.600 59.600 58.942 0.658 RESID 168 (E): CB 29.840 29.840 29.176 0.664 RESID 169 (A): HA 3.750 3.750 3.772 -0.022 RESID 169 (A): C 178.850 178.850 179.194 -0.344 RESID 169 (A): CA 55.080 55.080 55.457 -0.377 RESID 169 (A): CB 18.430 18.430 18.097 0.333 RESID 169 (A): H 7.630 7.630 7.360 0.270 RESID 170 (D): N 118.200 118.200 119.182 -0.982 RESID 170 (D): HA 4.360 4.360 4.271 0.089 RESID 170 (D): C 177.860 177.860 178.355 -0.495 RESID 170 (D): CA 56.720 56.720 57.295 -0.575 RESID 170 (D): CB 40.630 40.630 40.316 0.314 RESID 170 (D): H 8.130 8.130 7.926 0.204 RESID 171 (A): N 122.450 122.450 123.190 -0.740 RESID 171 (A): HA 4.090 4.090 4.068 0.022 RESID 171 (A): C 180.200 180.200 179.624 0.576 RESID 171 (A): CA 54.630 54.630 54.945 -0.315 RESID 171 (A): CB 17.960 17.960 18.687 -0.727 RESID 171 (A): H 7.520 7.520 7.595 -0.075 RESID 172 (V): N 119.580 119.580 118.879 0.701 RESID 172 (V): HA 3.710 3.710 3.642 0.068 RESID 172 (V): CA 65.790 65.790 66.748 -0.957 RESID 172 (V): CB 31.480 31.480 30.738 0.742 RESID 172 (V): H 7.620 7.620 7.785 -0.165 RESID 173 (R): HA 3.800 3.800 3.908 -0.108 RESID 173 (R): CA 59.370 59.370 59.584 -0.214 RESID 173 (R): CB 29.730 29.730 30.119 -0.389 RESID 173 (R): H 8.090 8.090 7.904 0.186 RESID 174 (Q): HA 4.040 4.040 3.969 0.071 RESID 174 (Q): CA 58.120 58.120 58.737 -0.617 RESID 174 (Q): CB 28.840 28.840 28.493 0.347 RESID 175 (N): HA 4.610 4.610 4.501 0.109 RESID 175 (N): CA 54.860 54.860 54.941 -0.081 RESID 175 (N): CB 38.810 38.810 38.998 -0.188 RESID 176 (L): HA 4.140 4.140 4.192 -0.052 RESID 176 (L): CA 56.680 56.680 55.487 1.193 RESID 176 (L): CB 42.410 42.410 40.262 2.148 N HA C CA CB H RESID 99 (V): ----- -0.405 ----- 1.565 -1.502 ----- RESID 100 (S): ----- -0.482 ----- 0.735 -2.062 ----- RESID 101 (H): ----- 0.159 ----- 1.239 1.484 ----- RESID 102 (A): ----- 0.588 ----- -2.287 1.156 ----- RESID 103 (M): ----- 0.298 ----- -1.860 -0.121 ----- RESID 104 (L): ----- 0.050 ----- 1.026 0.589 ----- RESID 105 (A): ----- 0.138 ----- 0.016 -0.262 ----- RESID 106 (T): ----- -0.168 -0.445 -0.078 -0.030 ----- RESID 107 (R): 0.605 -0.035 0.203 -0.858 -0.148 0.454 RESID 108 (E): 4.092 -1.133 -1.479 0.051 0.545 0.330 RESID 109 (Q): -0.475 0.004 0.994 -0.178 -0.500 -0.269 RESID 110 (E): -1.127 -0.135 0.079 -0.113 0.207 0.116 RESID 111 (A): 1.144 -0.230 0.103 0.034 -1.494 0.070 RESID 112 (N): -0.683 0.183 -1.309 -1.995 -0.271 -0.031 RESID 113 (K): 2.833 -0.014 -0.717 -0.566 -0.401 -0.196 RESID 114 (D): -1.970 0.063 0.782 -0.792 -1.139 -0.969 RESID 115 (L): 0.304 -0.668 -0.622 1.266 -0.393 -0.125 RESID 116 (T): -4.861 0.036 -0.442 -0.705 0.545 0.077 RESID 117 (S): -0.490 0.206 ----- -2.002 -1.143 -0.315 RESID 118 (P): ----- -0.152 ----- -0.686 -0.175 ----- RESID 119 (D): ----- -0.111 ----- -0.457 0.199 ----- RESID 120 (A): ----- 0.121 0.703 -0.661 -0.484 ----- RESID 121 (Q): -1.805 -0.173 -1.896 -1.455 -2.428 -0.697 RESID 122 (A): -2.607 -0.491 -0.480 0.177 -0.346 0.118 RESID 123 (A): -4.002 -0.151 1.033 -0.069 -0.261 -0.118 RESID 124 (F): -1.707 0.558 -0.361 -2.810 -0.031 -0.733 RESID 125 (Y): 0.480 0.477 0.242 -4.464 -0.264 0.628 RESID 126 (K): -2.300 -0.094 -0.003 0.662 0.507 0.810 RESID 127 (L): -0.523 0.265 1.080 -0.863 0.214 -0.804 RESID 128 (L): 3.793 0.066 0.750 0.432 0.510 0.939 RESID 129 (L): 0.181 -0.048 1.049 0.337 -0.739 0.593 RESID 130 (Q): 2.535 0.023 -0.842 0.046 0.112 0.092 RESID 131 (S): -0.096 -0.170 -2.172 -0.672 0.038 -0.370 RESID 132 (N): -6.005 -0.078 -0.437 -0.680 -0.289 -0.241 RESID 133 (Y): -4.356 0.365 ----- -0.864 0.962 -0.012 RESID 134 (P): ----- -0.106 ----- -0.363 -0.149 ----- RESID 135 (Q): ----- -0.254 -0.885 -0.432 -1.475 ----- RESID 136 (Y): 0.620 0.440 -0.026 -2.961 -0.502 -0.943 RESID 137 (V): 0.845 -0.414 -2.161 -0.742 0.428 -0.560 RESID 138 (V): -3.528 -0.621 -1.945 0.062 1.389 -1.089 RESID 139 (S): -4.857 -0.076 0.736 -0.544 -0.367 -0.129 RESID 140 (R): 1.903 -0.105 -1.840 0.989 -0.177 -0.109 RESID 141 (F): -1.035 -0.575 1.158 0.747 0.942 0.291 RESID 142 (E): -4.546 -0.168 -0.541 -1.061 -0.603 -0.499 RESID 143 (T): 3.149 -0.259 ----- 2.054 0.875 0.247 RESID 144 (P): ----- -0.054 ----- -0.487 0.023 ----- RESID 145 (G): ----- ----- -0.835 -0.107 ----- ----- RESID 146 (I): -0.439 -0.078 1.516 0.320 -3.273 -0.442 RESID 147 (A): 3.197 -0.237 -0.914 0.686 0.810 -0.310 RESID 148 (S): -3.718 0.138 -0.877 -1.923 0.213 -0.036 RESID 149 (S): -3.997 -0.112 ----- 1.447 -1.943 0.157 RESID 150 (P): ----- 0.197 ----- 0.415 -0.183 ----- RESID 151 (E): ----- 0.034 0.360 -0.016 0.973 ----- RESID 152 (C): -1.548 0.430 -0.419 1.923 1.236 0.015 RESID 153 (M): -1.023 0.242 -0.747 -0.219 0.577 0.395 RESID 154 (E): 0.013 -0.086 -0.067 0.472 0.288 0.426 RESID 155 (L): 2.026 0.158 -1.013 -0.065 -0.167 -0.078 RESID 156 (Y): 1.682 -0.138 -1.137 -1.417 0.826 0.306 RESID 157 (M): -1.290 -0.182 -0.363 0.001 0.448 0.396 RESID 158 (E): 1.044 0.044 -0.481 -0.341 -0.404 -0.251 RESID 159 (A): -0.142 -0.392 -1.165 0.612 0.970 0.433 RESID 160 (L): -2.024 -0.145 0.315 -0.456 0.792 0.591 RESID 161 (Q): 0.078 -0.456 0.430 0.200 -0.164 -0.064 RESID 162 (R): -1.029 -0.055 0.028 0.131 0.219 0.344 RESID 163 (I): -1.566 0.073 ----- 0.211 0.403 -0.232 RESID 164 (G): ----- ----- 0.868 0.613 ----- ----- RESID 165 (R): 3.000 0.100 ----- 0.011 -0.095 0.318 RESID 166 (H): ----- 0.009 ----- -1.566 1.577 ----- RESID 167 (S): ----- 0.127 ----- -1.104 -0.830 ----- RESID 168 (E): ----- -0.125 ----- 0.658 0.664 ----- RESID 169 (A): ----- -0.022 -0.344 -0.377 0.333 0.270 RESID 170 (D): -0.982 0.089 -0.495 -0.575 0.314 0.204 RESID 171 (A): -0.740 0.022 0.576 -0.315 -0.727 -0.075 RESID 172 (V): 0.701 0.068 ----- -0.957 0.742 -0.165 RESID 173 (R): ----- -0.108 ----- -0.214 -0.389 0.186 RESID 174 (Q): ----- 0.071 ----- -0.617 0.347 ----- RESID 175 (N): ----- 0.109 ----- -0.081 -0.188 ----- RESID 176 (L): ----- -0.052 ----- 1.193 2.148 ----- DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 52 Average Difference: 0.601 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 81 Average Difference: 0.041 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 52 Average Difference: 0.278 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 79 Average Difference: 0.264 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 77 Average Difference: 0.021 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 54 Average Difference: 0.020 +/- 0.444 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.285 -0.015 RESID 98 (A): CA 52.680 52.680 52.053 0.627 RESID 98 (A): CB 19.140 19.140 19.448 -0.308 RESID 99 (V): HA 4.090 4.090 4.115 -0.025 RESID 99 (V): CA 62.090 62.090 61.777 0.313 RESID 99 (V): CB 32.910 32.910 32.910 -0.000 RESID 100 (S): HA 4.440 4.440 4.290 0.150 RESID 100 (S): CA 58.220 58.220 58.558 -0.338 RESID 100 (S): CB 63.900 63.900 64.216 -0.316 RESID 101 (H): HA 4.320 4.320 4.333 -0.013 RESID 101 (H): CA 59.360 59.360 58.836 0.524 RESID 101 (H): CB 30.560 30.560 29.864 0.696 RESID 102 (A): HA 4.290 4.290 4.120 0.170 RESID 102 (A): CA 52.270 52.270 54.880 -2.610 RESID 102 (A): CB 19.120 19.120 18.120 1.000 RESID 103 (M): HA 4.290 4.290 4.045 0.245 RESID 103 (M): CA 57.500 57.500 59.203 -1.704 RESID 103 (M): CB 32.270 32.270 32.173 0.097 RESID 104 (L): HA 3.990 3.990 3.965 0.025 RESID 104 (L): CA 58.660 58.660 57.533 1.127 RESID 104 (L): CB 41.730 41.730 41.158 0.572 RESID 105 (A): HA 4.070 4.070 4.018 0.052 RESID 105 (A): CA 55.050 55.050 54.849 0.201 RESID 105 (A): CB 17.860 17.860 18.375 -0.515 RESID 106 (T): HA 3.870 3.870 3.836 0.034 RESID 106 (T): C 176.470 176.470 176.906 -0.436 RESID 106 (T): CA 66.390 66.390 66.860 -0.470 RESID 106 (T): CB 68.680 68.680 68.660 0.020 RESID 107 (R): N 120.110 120.110 119.938 0.172 RESID 107 (R): HA 4.000 4.000 4.018 -0.018 RESID 107 (R): C 178.780 178.780 178.312 0.468 RESID 107 (R): CA 57.640 57.640 58.677 -1.037 RESID 107 (R): CB 29.310 29.310 29.458 -0.148 RESID 107 (R): H 8.110 8.110 7.637 0.473 RESID 108 (E): N 124.150 124.150 119.953 4.197 RESID 108 (E): HA 2.170 2.170 3.318 -1.148 RESID 108 (E): C 177.220 177.220 178.459 -1.239 RESID 108 (E): CA 59.130 59.130 59.062 0.068 RESID 108 (E): CB 29.670 29.670 29.186 0.484 RESID 108 (E): H 8.330 8.330 7.980 0.350 RESID 109 (Q): N 117.750 117.750 119.119 -1.369 RESID 109 (Q): HA 3.860 3.860 3.866 -0.006 RESID 109 (Q): C 179.570 179.570 178.168 1.402 RESID 109 (Q): CA 58.840 58.840 59.044 -0.204 RESID 109 (Q): CB 28.060 28.060 28.602 -0.542 RESID 109 (Q): H 7.670 7.670 7.921 -0.251 RESID 110 (E): N 118.560 118.560 119.831 -1.271 RESID 110 (E): HA 3.790 3.790 3.957 -0.167 RESID 110 (E): C 178.860 178.860 178.536 0.324 RESID 110 (E): CA 59.060 59.060 59.115 -0.055 RESID 110 (E): CB 29.560 29.560 29.170 0.390 RESID 110 (E): H 7.820 7.820 7.691 0.129 RESID 111 (A): N 122.870 122.870 121.907 0.963 RESID 111 (A): HA 3.780 3.780 3.910 -0.130 RESID 111 (A): C 179.250 179.250 179.255 -0.005 RESID 111 (A): CA 54.770 54.770 54.949 -0.179 RESID 111 (A): CB 16.870 16.870 18.151 -1.281 RESID 111 (A): H 7.740 7.740 7.530 0.210 RESID 112 (N): N 114.500 114.500 115.468 -0.968 RESID 112 (N): HA 4.530 4.530 4.319 0.211 RESID 112 (N): C 176.280 176.280 177.321 -1.041 RESID 112 (N): CA 53.360 53.360 55.588 -2.228 RESID 112 (N): CB 37.970 37.970 38.366 -0.396 RESID 112 (N): H 7.910 7.910 7.995 -0.085 RESID 113 (K): N 120.590 120.590 118.678 1.912 RESID 113 (K): HA 4.020 4.020 4.048 -0.028 RESID 113 (K): C 176.340 176.340 176.954 -0.614 RESID 113 (K): CA 58.090 58.090 58.352 -0.262 RESID 113 (K): CB 32.620 32.620 32.994 -0.374 RESID 113 (K): H 7.500 7.500 7.746 -0.246 RESID 114 (D): N 116.100 116.100 118.365 -2.265 RESID 114 (D): HA 4.840 4.840 4.798 0.042 RESID 114 (D): C 176.000 176.000 175.095 0.905 RESID 114 (D): CA 52.600 52.600 53.087 -0.488 RESID 114 (D): CB 40.470 40.470 41.365 -0.895 RESID 114 (D): H 6.850 6.850 7.834 -0.984 RESID 115 (L): N 123.860 123.860 123.977 -0.117 RESID 115 (L): HA 4.070 4.070 4.608 -0.538 RESID 115 (L): C 176.310 176.310 177.590 -1.280 RESID 115 (L): CA 57.060 57.060 55.458 1.602 RESID 115 (L): CB 41.640 41.640 42.482 -0.842 RESID 115 (L): H 8.430 8.430 8.736 -0.306 RESID 116 (T): N 103.540 103.540 110.239 -6.699 RESID 116 (T): HA 4.350 4.350 4.343 0.007 RESID 116 (T): C 174.280 174.280 174.928 -0.648 RESID 116 (T): CA 61.720 61.720 62.394 -0.674 RESID 116 (T): CB 69.100 69.100 68.593 0.507 RESID 116 (T): H 7.910 7.910 8.125 -0.215 RESID 117 (S): N 116.860 116.860 118.366 -1.506 RESID 117 (S): HA 5.080 5.080 4.864 0.216 RESID 117 (S): CA 52.970 52.970 54.755 -1.785 RESID 117 (S): CB 63.040 63.040 64.103 -1.063 RESID 117 (S): H 7.230 7.230 7.531 -0.301 RESID 118 (P): HA 4.090 4.090 4.190 -0.100 RESID 118 (P): CA 64.550 64.550 65.379 -0.829 RESID 118 (P): CB 31.750 31.750 32.027 -0.277 RESID 119 (D): HA 4.220 4.220 4.324 -0.104 RESID 119 (D): CA 56.940 56.940 57.327 -0.387 RESID 119 (D): CB 40.060 40.060 39.330 0.730 RESID 120 (A): HA 4.040 4.040 4.005 0.035 RESID 120 (A): C 180.430 180.430 180.233 0.197 RESID 120 (A): CA 54.430 54.430 54.904 -0.474 RESID 120 (A): CB 18.050 18.050 18.414 -0.364 RESID 121 (Q): N 116.200 116.200 118.048 -1.848 RESID 121 (Q): HA 3.850 3.850 4.022 -0.172 RESID 121 (Q): C 176.830 176.830 178.734 -1.904 RESID 121 (Q): CA 56.780 56.780 58.230 -1.450 RESID 121 (Q): CB 25.600 25.600 28.044 -2.444 RESID 121 (Q): H 7.220 7.220 7.943 -0.723 RESID 122 (A): N 120.300 120.300 122.916 -2.616 RESID 122 (A): HA 3.850 3.850 4.341 -0.491 RESID 122 (A): C 179.170 179.170 179.640 -0.470 RESID 122 (A): CA 55.420 55.420 55.265 0.155 RESID 122 (A): CB 18.050 18.050 18.395 -0.345 RESID 122 (A): H 8.430 8.430 8.431 -0.001 RESID 123 (A): N 117.590 117.590 121.564 -3.974 RESID 123 (A): HA 3.980 3.980 4.130 -0.150 RESID 123 (A): C 180.410 180.410 179.379 1.031 RESID 123 (A): CA 54.970 54.970 55.032 -0.062 RESID 123 (A): CB 18.030 18.030 18.286 -0.256 RESID 123 (A): H 7.630 7.630 7.735 -0.105 RESID 124 (F): N 118.510 118.510 120.238 -1.728 RESID 124 (F): HA 4.630 4.630 4.073 0.557 RESID 124 (F): C 176.900 176.900 177.294 -0.394 RESID 124 (F): CA 57.840 57.840 60.729 -2.889 RESID 124 (F): CB 38.720 38.720 38.757 -0.036 RESID 124 (F): H 7.100 7.100 7.824 -0.724 RESID 125 (Y): N 118.670 118.670 118.152 0.518 RESID 125 (Y): HA 4.250 4.250 3.793 0.457 RESID 125 (Y): C 178.370 178.370 178.138 0.232 RESID 125 (Y): CA 57.920 57.920 62.401 -4.481 RESID 125 (Y): CB 37.580 37.580 37.855 -0.274 RESID 125 (Y): H 9.030 9.030 8.435 0.595 RESID 126 (K): N 117.050 117.050 119.289 -2.239 RESID 126 (K): HA 3.870 3.870 3.936 -0.066 RESID 126 (K): C 179.030 179.030 178.864 0.166 RESID 126 (K): CA 60.560 60.560 60.099 0.461 RESID 126 (K): CB 32.770 32.770 32.351 0.419 RESID 126 (K): H 8.630 8.630 7.831 0.799 RESID 127 (L): N 119.510 119.510 119.974 -0.464 RESID 127 (L): HA 4.230 4.230 3.962 0.268 RESID 127 (L): C 180.090 180.090 179.034 1.056 RESID 127 (L): CA 57.190 57.190 58.033 -0.843 RESID 127 (L): CB 41.890 41.890 41.666 0.224 RESID 127 (L): H 7.050 7.050 7.871 -0.821 RESID 128 (L): N 122.840 122.840 119.086 3.754 RESID 128 (L): HA 3.840 3.840 3.772 0.068 RESID 128 (L): C 179.900 179.900 179.131 0.769 RESID 128 (L): CA 58.340 58.340 57.918 0.422 RESID 128 (L): CB 41.980 41.980 41.479 0.501 RESID 128 (L): H 8.530 8.530 7.617 0.913 RESID 129 (L): N 119.210 119.210 118.823 0.387 RESID 129 (L): HA 3.820 3.820 3.863 -0.043 RESID 129 (L): C 180.680 180.680 179.472 1.208 RESID 129 (L): CA 58.370 58.370 58.244 0.126 RESID 129 (L): CB 40.870 40.870 41.564 -0.694 RESID 129 (L): H 8.300 8.300 7.764 0.536 RESID 130 (Q): N 121.110 121.110 118.690 2.420 RESID 130 (Q): HA 4.040 4.040 4.020 0.020 RESID 130 (Q): C 177.160 177.160 178.125 -0.965 RESID 130 (Q): CA 58.580 58.580 58.608 -0.028 RESID 130 (Q): CB 28.870 28.870 28.752 0.118 RESID 130 (Q): H 8.040 8.040 7.980 0.060 RESID 131 (S): N 112.190 112.190 112.714 -0.524 RESID 131 (S): HA 4.370 4.370 4.540 -0.170 RESID 131 (S): C 171.790 171.790 173.817 -2.027 RESID 131 (S): CA 58.070 58.070 58.886 -0.816 RESID 131 (S): CB 63.830 63.830 63.413 0.417 RESID 131 (S): H 7.550 7.550 8.021 -0.471 RESID 132 (N): N 112.660 112.660 117.552 -4.892 RESID 132 (N): HA 4.180 4.180 4.322 -0.142 RESID 132 (N): C 173.080 173.080 173.841 -0.761 RESID 132 (N): CA 53.930 53.930 54.286 -0.356 RESID 132 (N): CB 36.330 36.330 36.600 -0.270 RESID 132 (N): H 7.640 7.640 7.841 -0.201 RESID 133 (Y): N 114.580 114.580 118.125 -3.545 RESID 133 (Y): HA 5.180 5.180 4.790 0.390 RESID 133 (Y): CA 54.800 54.800 55.653 -0.853 RESID 133 (Y): CB 38.990 38.990 37.680 1.310 RESID 133 (Y): H 8.300 8.300 8.307 -0.007 RESID 134 (P): HA 4.020 4.020 4.154 -0.134 RESID 134 (P): CA 65.560 65.560 65.432 0.128 RESID 134 (P): CB 31.810 31.810 31.999 -0.189 RESID 135 (Q): HA 3.860 3.860 4.100 -0.240 RESID 135 (Q): C 177.590 177.590 178.806 -1.216 RESID 135 (Q): CA 58.740 58.740 59.418 -0.678 RESID 135 (Q): CB 26.860 26.860 28.106 -1.246 RESID 136 (Y): N 119.770 119.770 119.477 0.293 RESID 136 (Y): HA 4.740 4.740 4.301 0.439 RESID 136 (Y): C 178.360 178.360 178.183 0.177 RESID 136 (Y): CA 57.800 57.800 60.646 -2.846 RESID 136 (Y): CB 37.610 37.610 38.066 -0.456 RESID 136 (Y): H 7.190 7.190 8.121 -0.931 RESID 137 (V): N 120.150 120.150 119.370 0.780 RESID 137 (V): HA 3.380 3.380 3.659 -0.279 RESID 137 (V): C 176.300 176.300 178.093 -1.793 RESID 137 (V): CA 65.840 65.840 67.248 -1.408 RESID 137 (V): CB 31.210 31.210 31.549 -0.339 RESID 137 (V): H 7.090 7.090 7.608 -0.518 RESID 138 (V): N 116.790 116.790 120.013 -3.223 RESID 138 (V): HA 3.550 3.550 3.971 -0.421 RESID 138 (V): C 176.590 176.590 178.015 -1.425 RESID 138 (V): CA 66.890 66.890 67.317 -0.427 RESID 138 (V): CB 32.060 32.060 31.460 0.600 RESID 138 (V): H 7.040 7.040 7.973 -0.933 RESID 139 (S): N 110.510 110.510 115.029 -4.519 RESID 139 (S): HA 4.120 4.120 4.139 -0.019 RESID 139 (S): C 177.270 177.270 176.282 0.988 RESID 139 (S): CA 61.080 61.080 61.866 -0.786 RESID 139 (S): CB 62.600 62.600 62.922 -0.322 RESID 139 (S): H 7.810 7.810 7.943 -0.133 RESID 140 (R): N 122.490 122.490 120.853 1.637 RESID 140 (R): HA 4.060 4.060 4.192 -0.132 RESID 140 (R): C 177.250 177.250 178.938 -1.688 RESID 140 (R): CA 60.200 60.200 59.039 1.161 RESID 140 (R): CB 30.130 30.130 30.530 -0.400 RESID 140 (R): H 7.680 7.680 7.800 -0.120 RESID 141 (F): N 119.580 119.580 120.744 -1.164 RESID 141 (F): HA 3.860 3.860 4.423 -0.563 RESID 141 (F): C 177.660 177.660 176.597 1.063 RESID 141 (F): CA 61.640 61.640 60.764 0.876 RESID 141 (F): CB 40.070 40.070 39.075 0.995 RESID 141 (F): H 8.730 8.730 8.522 0.208 RESID 142 (E): N 112.170 112.170 116.574 -4.404 RESID 142 (E): HA 3.950 3.950 4.160 -0.210 RESID 142 (E): C 176.440 176.440 176.959 -0.519 RESID 142 (E): CA 56.150 56.150 56.931 -0.781 RESID 142 (E): CB 29.520 29.520 29.925 -0.405 RESID 142 (E): H 7.390 7.390 7.915 -0.525 RESID 143 (T): N 121.890 121.890 118.982 2.908 RESID 143 (T): HA 4.340 4.340 4.639 -0.299 RESID 143 (T): CA 61.900 61.900 60.049 1.851 RESID 143 (T): CB 69.700 69.700 68.741 0.959 RESID 143 (T): H 7.840 7.840 7.622 0.218 RESID 144 (P): HA 4.170 4.170 4.207 -0.037 RESID 144 (P): CA 63.510 63.510 64.006 -0.496 RESID 144 (P): CB 31.810 31.810 31.764 0.046 RESID 145 (G): C 173.780 173.780 174.624 -0.844 RESID 145 (G): CA 44.870 44.870 44.971 -0.102 RESID 146 (I): N 120.790 120.790 121.296 -0.506 RESID 146 (I): HA 4.030 4.030 4.104 -0.074 RESID 146 (I): C 176.380 176.380 174.913 1.467 RESID 146 (I): CA 60.980 60.980 60.712 0.267 RESID 146 (I): CB 36.220 36.220 39.386 -3.166 RESID 146 (I): H 7.000 7.000 7.441 -0.441 RESID 147 (A): N 132.190 132.190 129.120 3.070 RESID 147 (A): HA 4.030 4.030 4.359 -0.329 RESID 147 (A): C 175.470 175.470 176.443 -0.973 RESID 147 (A): CA 53.420 53.420 53.007 0.413 RESID 147 (A): CB 20.470 20.470 19.928 0.542 RESID 147 (A): H 8.110 8.110 8.463 -0.353 RESID 148 (S): N 111.100 111.100 114.596 -3.496 RESID 148 (S): HA 4.940 4.940 4.781 0.159 RESID 148 (S): C 172.190 172.190 172.839 -0.649 RESID 148 (S): CA 55.480 55.480 57.462 -1.982 RESID 148 (S): CB 65.360 65.360 64.935 0.425 RESID 148 (S): H 8.150 8.150 8.451 -0.301 RESID 149 (S): N 113.180 113.180 117.641 -4.461 RESID 149 (S): HA 4.950 4.950 4.957 -0.007 RESID 149 (S): CA 56.010 56.010 54.592 1.418 RESID 149 (S): CB 62.720 62.720 64.699 -1.979 RESID 149 (S): H 7.840 7.840 7.540 0.300 RESID 150 (P): HA 4.290 4.290 4.146 0.144 RESID 150 (P): CA 66.490 66.490 65.922 0.568 RESID 150 (P): CB 31.440 31.440 31.674 -0.234 RESID 151 (E): HA 4.090 4.090 4.097 -0.007 RESID 151 (E): C 179.370 179.370 179.008 0.362 RESID 151 (E): CA 59.680 59.680 60.095 -0.415 RESID 151 (E): CB 29.890 29.890 28.846 1.044 RESID 152 (C): N 116.520 116.520 118.600 -2.080 RESID 152 (C): HA 4.240 4.240 3.771 0.469 RESID 152 (C): C 176.560 176.560 176.624 -0.064 RESID 152 (C): CA 65.170 65.170 63.764 1.406 RESID 152 (C): CB 28.360 28.360 27.139 1.221 RESID 152 (C): H 7.710 7.710 7.598 0.112 RESID 153 (M): N 118.160 118.160 119.146 -0.986 RESID 153 (M): HA 3.880 3.880 3.642 0.238 RESID 153 (M): C 177.380 177.380 178.233 -0.853 RESID 153 (M): CA 59.500 59.500 59.645 -0.145 RESID 153 (M): CB 32.780 32.780 32.122 0.658 RESID 153 (M): H 8.490 8.490 8.029 0.461 RESID 154 (E): N 119.660 119.660 119.738 -0.078 RESID 154 (E): HA 3.860 3.860 3.940 -0.080 RESID 154 (E): C 179.260 179.260 179.181 0.079 RESID 154 (E): CA 59.880 59.880 59.250 0.630 RESID 154 (E): CB 29.780 29.780 29.436 0.344 RESID 154 (E): H 8.150 8.150 7.688 0.462 RESID 155 (L): N 121.910 121.910 120.068 1.842 RESID 155 (L): HA 4.050 4.050 3.977 0.073 RESID 155 (L): C 177.760 177.760 179.053 -1.293 RESID 155 (L): CA 57.790 57.790 57.729 0.061 RESID 155 (L): CB 41.380 41.380 41.681 -0.301 RESID 155 (L): H 7.580 7.580 7.668 -0.088 RESID 156 (Y): N 121.320 121.320 119.434 1.886 RESID 156 (Y): HA 3.710 3.710 3.834 -0.124 RESID 156 (Y): C 176.130 176.130 177.275 -1.145 RESID 156 (Y): CA 59.650 59.650 60.973 -1.323 RESID 156 (Y): CB 38.370 38.370 37.497 0.873 RESID 156 (Y): H 8.130 8.130 7.810 0.320 RESID 157 (M): N 117.770 117.770 119.525 -1.755 RESID 157 (M): HA 3.430 3.430 3.601 -0.171 RESID 157 (M): C 177.560 177.560 177.922 -0.362 RESID 157 (M): CA 59.590 59.590 59.682 -0.092 RESID 157 (M): CB 32.830 32.830 32.306 0.524 RESID 157 (M): H 8.320 8.320 7.797 0.523 RESID 158 (E): N 119.230 119.230 118.821 0.409 RESID 158 (E): HA 3.930 3.930 4.104 -0.174 RESID 158 (E): C 178.310 178.310 178.872 -0.562 RESID 158 (E): CA 58.880 58.880 59.248 -0.367 RESID 158 (E): CB 28.660 28.660 29.344 -0.684 RESID 158 (E): H 7.560 7.560 7.728 -0.168 RESID 159 (A): N 122.050 122.050 122.213 -0.163 RESID 159 (A): HA 3.620 3.620 4.020 -0.400 RESID 159 (A): C 178.620 178.620 179.605 -0.985 RESID 159 (A): CA 55.600 55.600 55.053 0.547 RESID 159 (A): CB 19.130 19.130 18.209 0.921 RESID 159 (A): H 8.100 8.100 7.636 0.464 RESID 160 (L): N 116.480 116.480 118.521 -2.041 RESID 160 (L): HA 3.490 3.490 3.649 -0.159 RESID 160 (L): C 179.580 179.580 179.334 0.246 RESID 160 (L): CA 57.340 57.340 57.801 -0.461 RESID 160 (L): CB 42.070 42.070 41.287 0.783 RESID 160 (L): H 8.230 8.230 7.576 0.654 RESID 161 (Q): N 117.810 117.810 117.783 0.027 RESID 161 (Q): HA 3.370 3.370 3.793 -0.423 RESID 161 (Q): C 179.560 179.560 179.101 0.459 RESID 161 (Q): CA 59.160 59.160 58.970 0.190 RESID 161 (Q): CB 28.170 28.170 28.282 -0.112 RESID 161 (Q): H 7.700 7.700 7.888 -0.188 RESID 162 (R): N 118.560 118.560 119.767 -1.207 RESID 162 (R): HA 3.990 3.990 4.031 -0.041 RESID 162 (R): C 178.470 178.470 178.412 0.058 RESID 162 (R): CA 59.020 59.020 58.910 0.110 RESID 162 (R): CB 30.430 30.430 30.240 0.190 RESID 162 (R): H 8.040 8.040 7.743 0.297 RESID 163 (I): N 111.020 111.020 111.707 -0.687 RESID 163 (I): HA 4.430 4.430 4.342 0.088 RESID 163 (I): CA 61.110 61.110 60.584 0.526 RESID 163 (I): CB 37.590 37.590 36.994 0.596 RESID 163 (I): H 7.360 7.360 7.507 -0.147 RESID 164 (G): C 174.840 174.840 174.434 0.406 RESID 164 (G): CA 45.650 45.650 45.233 0.417 RESID 165 (R): N 124.060 124.060 120.413 3.647 RESID 165 (R): HA 4.500 4.500 4.410 0.090 RESID 165 (R): CA 54.740 54.740 54.746 -0.006 RESID 165 (R): CB 28.930 28.930 29.059 -0.129 RESID 165 (R): H 8.030 8.030 7.699 0.331 RESID 166 (H): HA 4.310 4.310 4.201 0.109 RESID 166 (H): CA 57.770 57.770 60.523 -2.753 RESID 166 (H): CB 31.680 31.680 29.830 1.850 RESID 167 (S): HA 4.240 4.240 4.107 0.133 RESID 167 (S): CA 61.260 61.260 62.358 -1.098 RESID 167 (S): CB 62.220 62.220 62.850 -0.630 RESID 168 (E): HA 3.990 3.990 4.090 -0.100 RESID 168 (E): CA 59.600 59.600 59.055 0.545 RESID 168 (E): CB 29.840 29.840 29.385 0.455 RESID 169 (A): HA 3.750 3.750 3.761 -0.011 RESID 169 (A): C 178.850 178.850 179.186 -0.336 RESID 169 (A): CA 55.080 55.080 55.470 -0.390 RESID 169 (A): CB 18.430 18.430 18.081 0.349 RESID 169 (A): H 7.630 7.630 7.488 0.142 RESID 170 (D): N 118.200 118.200 119.133 -0.933 RESID 170 (D): HA 4.360 4.360 4.268 0.092 RESID 170 (D): C 177.860 177.860 178.288 -0.428 RESID 170 (D): CA 56.720 56.720 57.229 -0.509 RESID 170 (D): CB 40.630 40.630 40.376 0.254 RESID 170 (D): H 8.130 8.130 7.910 0.220 RESID 171 (A): N 122.450 122.450 123.180 -0.730 RESID 171 (A): HA 4.090 4.090 4.079 0.011 RESID 171 (A): C 180.200 180.200 179.624 0.576 RESID 171 (A): CA 54.630 54.630 54.960 -0.330 RESID 171 (A): CB 17.960 17.960 18.709 -0.749 RESID 171 (A): H 7.520 7.520 7.624 -0.104 RESID 172 (V): N 119.580 119.580 118.853 0.727 RESID 172 (V): HA 3.710 3.710 3.670 0.040 RESID 172 (V): CA 65.790 65.790 66.560 -0.770 RESID 172 (V): CB 31.480 31.480 30.636 0.845 RESID 172 (V): H 7.620 7.620 7.771 -0.151 RESID 173 (R): HA 3.800 3.800 3.840 -0.040 RESID 173 (R): CA 59.370 59.370 59.933 -0.563 RESID 173 (R): CB 29.730 29.730 30.185 -0.455 RESID 173 (R): H 8.090 8.090 7.902 0.188 RESID 174 (Q): HA 4.040 4.040 4.014 0.026 RESID 174 (Q): CA 58.120 58.120 58.986 -0.866 RESID 174 (Q): CB 28.840 28.840 28.415 0.425 RESID 175 (N): HA 4.610 4.610 4.591 0.019 RESID 175 (N): CA 54.860 54.860 55.756 -0.896 RESID 175 (N): CB 38.810 38.810 38.132 0.678 RESID 176 (L): HA 4.140 4.140 4.056 0.084 RESID 176 (L): CA 56.680 56.680 57.212 -0.532 RESID 176 (L): CB 42.410 42.410 41.826 0.584 N HA C CA CB H RESID 99 (V): ----- -0.025 ----- 0.313 -0.000 ----- RESID 100 (S): ----- 0.150 ----- -0.338 -0.316 ----- RESID 101 (H): ----- -0.013 ----- 0.524 0.696 ----- RESID 102 (A): ----- 0.170 ----- -2.610 1.000 ----- RESID 103 (M): ----- 0.245 ----- -1.704 0.097 ----- RESID 104 (L): ----- 0.025 ----- 1.127 0.572 ----- RESID 105 (A): ----- 0.052 ----- 0.201 -0.515 ----- RESID 106 (T): ----- 0.034 -0.436 -0.470 0.020 ----- RESID 107 (R): 0.172 -0.018 0.468 -1.037 -0.148 0.473 RESID 108 (E): 4.197 -1.148 -1.239 0.068 0.484 0.350 RESID 109 (Q): -1.369 -0.006 1.402 -0.204 -0.542 -0.251 RESID 110 (E): -1.271 -0.167 0.324 -0.055 0.390 0.129 RESID 111 (A): 0.963 -0.130 -0.005 -0.179 -1.281 0.210 RESID 112 (N): -0.968 0.211 -1.041 -2.228 -0.396 -0.085 RESID 113 (K): 1.912 -0.028 -0.614 -0.262 -0.374 -0.246 RESID 114 (D): -2.265 0.042 0.905 -0.488 -0.895 -0.984 RESID 115 (L): -0.117 -0.538 -1.280 1.602 -0.842 -0.306 RESID 116 (T): -6.699 0.007 -0.648 -0.674 0.507 -0.215 RESID 117 (S): -1.506 0.216 ----- -1.785 -1.063 -0.301 RESID 118 (P): ----- -0.100 ----- -0.829 -0.277 ----- RESID 119 (D): ----- -0.104 ----- -0.387 0.730 ----- RESID 120 (A): ----- 0.035 0.197 -0.474 -0.364 ----- RESID 121 (Q): -1.848 -0.172 -1.904 -1.450 -2.444 -0.723 RESID 122 (A): -2.616 -0.491 -0.470 0.155 -0.345 -0.001 RESID 123 (A): -3.974 -0.150 1.031 -0.062 -0.256 -0.105 RESID 124 (F): -1.728 0.557 -0.394 -2.889 -0.036 -0.724 RESID 125 (Y): 0.518 0.457 0.232 -4.481 -0.274 0.595 RESID 126 (K): -2.239 -0.066 0.166 0.461 0.419 0.799 RESID 127 (L): -0.464 0.268 1.056 -0.843 0.224 -0.821 RESID 128 (L): 3.754 0.068 0.769 0.422 0.501 0.913 RESID 129 (L): 0.387 -0.043 1.208 0.126 -0.694 0.536 RESID 130 (Q): 2.420 0.020 -0.965 -0.028 0.118 0.060 RESID 131 (S): -0.524 -0.170 -2.027 -0.816 0.417 -0.471 RESID 132 (N): -4.892 -0.142 -0.761 -0.356 -0.270 -0.201 RESID 133 (Y): -3.545 0.390 ----- -0.853 1.310 -0.007 RESID 134 (P): ----- -0.134 ----- 0.128 -0.189 ----- RESID 135 (Q): ----- -0.240 -1.216 -0.678 -1.246 ----- RESID 136 (Y): 0.293 0.439 0.177 -2.846 -0.456 -0.931 RESID 137 (V): 0.780 -0.279 -1.793 -1.408 -0.339 -0.518 RESID 138 (V): -3.223 -0.421 -1.425 -0.427 0.600 -0.933 RESID 139 (S): -4.519 -0.019 0.988 -0.786 -0.322 -0.133 RESID 140 (R): 1.637 -0.132 -1.688 1.161 -0.400 -0.120 RESID 141 (F): -1.164 -0.563 1.063 0.876 0.995 0.208 RESID 142 (E): -4.404 -0.210 -0.519 -0.781 -0.405 -0.525 RESID 143 (T): 2.908 -0.299 ----- 1.851 0.959 0.218 RESID 144 (P): ----- -0.037 ----- -0.496 0.046 ----- RESID 145 (G): ----- ----- -0.844 -0.102 ----- ----- RESID 146 (I): -0.506 -0.074 1.467 0.267 -3.166 -0.441 RESID 147 (A): 3.070 -0.329 -0.973 0.413 0.542 -0.353 RESID 148 (S): -3.496 0.159 -0.649 -1.982 0.425 -0.301 RESID 149 (S): -4.461 -0.007 ----- 1.418 -1.979 0.300 RESID 150 (P): ----- 0.144 ----- 0.568 -0.234 ----- RESID 151 (E): ----- -0.007 0.362 -0.415 1.044 ----- RESID 152 (C): -2.080 0.469 -0.064 1.406 1.221 0.112 RESID 153 (M): -0.986 0.238 -0.853 -0.145 0.658 0.461 RESID 154 (E): -0.078 -0.080 0.079 0.630 0.344 0.462 RESID 155 (L): 1.842 0.073 -1.293 0.061 -0.301 -0.088 RESID 156 (Y): 1.886 -0.124 -1.145 -1.323 0.873 0.320 RESID 157 (M): -1.755 -0.171 -0.362 -0.092 0.524 0.523 RESID 158 (E): 0.409 -0.174 -0.562 -0.367 -0.684 -0.168 RESID 159 (A): -0.163 -0.400 -0.985 0.547 0.921 0.464 RESID 160 (L): -2.041 -0.159 0.246 -0.461 0.783 0.654 RESID 161 (Q): 0.027 -0.423 0.459 0.190 -0.112 -0.188 RESID 162 (R): -1.207 -0.041 0.058 0.110 0.190 0.297 RESID 163 (I): -0.687 0.088 ----- 0.526 0.596 -0.147 RESID 164 (G): ----- ----- 0.406 0.417 ----- ----- RESID 165 (R): 3.647 0.090 ----- -0.006 -0.129 0.331 RESID 166 (H): ----- 0.109 ----- -2.753 1.850 ----- RESID 167 (S): ----- 0.133 ----- -1.098 -0.630 ----- RESID 168 (E): ----- -0.100 ----- 0.545 0.455 ----- RESID 169 (A): ----- -0.011 -0.336 -0.390 0.349 0.142 RESID 170 (D): -0.933 0.092 -0.428 -0.509 0.254 0.220 RESID 171 (A): -0.730 0.011 0.576 -0.330 -0.749 -0.104 RESID 172 (V): 0.727 0.040 ----- -0.770 0.845 -0.151 RESID 173 (R): ----- -0.040 ----- -0.563 -0.455 0.188 RESID 174 (Q): ----- 0.026 ----- -0.866 0.425 ----- RESID 175 (N): ----- 0.019 ----- -0.896 0.678 ----- RESID 176 (L): ----- 0.084 ----- -0.532 0.584 ----- DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 52 Average Difference: 0.710 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 81 Average Difference: 0.027 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 52 Average Difference: 0.255 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 79 Average Difference: 0.377 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 77 Average Difference: -0.003 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 54 Average Difference: 0.029 +/- 0.447 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.514 -0.244 RESID 98 (A): CA 52.680 52.680 52.052 0.628 RESID 98 (A): CB 19.140 19.140 19.540 -0.400 RESID 99 (V): HA 4.090 4.090 4.328 -0.238 RESID 99 (V): CA 62.090 62.090 61.603 0.487 RESID 99 (V): CB 32.910 32.910 34.698 -1.788 RESID 100 (S): HA 4.440 4.440 4.960 -0.520 RESID 100 (S): CA 58.220 58.220 56.943 1.277 RESID 100 (S): CB 63.900 63.900 64.428 -0.528 RESID 101 (H): HA 4.320 4.320 4.322 -0.002 RESID 101 (H): CA 59.360 59.360 57.847 1.513 RESID 101 (H): CB 30.560 30.560 29.276 1.284 RESID 102 (A): HA 4.290 4.290 3.692 0.598 RESID 102 (A): CA 52.270 52.270 54.744 -2.474 RESID 102 (A): CB 19.120 19.120 17.966 1.154 RESID 103 (M): HA 4.290 4.290 4.029 0.261 RESID 103 (M): CA 57.500 57.500 59.123 -1.623 RESID 103 (M): CB 32.270 32.270 32.045 0.225 RESID 104 (L): HA 3.990 3.990 3.941 0.049 RESID 104 (L): CA 58.660 58.660 57.631 1.029 RESID 104 (L): CB 41.730 41.730 41.168 0.562 RESID 105 (A): HA 4.070 4.070 4.001 0.069 RESID 105 (A): CA 55.050 55.050 54.835 0.215 RESID 105 (A): CB 17.860 17.860 18.247 -0.387 RESID 106 (T): HA 3.870 3.870 4.113 -0.243 RESID 106 (T): C 176.470 176.470 176.818 -0.348 RESID 106 (T): CA 66.390 66.390 66.572 -0.182 RESID 106 (T): CB 68.680 68.680 68.412 0.268 RESID 107 (R): N 120.110 120.110 119.846 0.264 RESID 107 (R): HA 4.000 4.000 4.027 -0.027 RESID 107 (R): C 178.780 178.780 178.604 0.176 RESID 107 (R): CA 57.640 57.640 58.577 -0.937 RESID 107 (R): CB 29.310 29.310 29.425 -0.115 RESID 107 (R): H 8.110 8.110 7.783 0.327 RESID 108 (E): N 124.150 124.150 120.454 3.696 RESID 108 (E): HA 2.170 2.170 3.182 -1.012 RESID 108 (E): C 177.220 177.220 178.760 -1.540 RESID 108 (E): CA 59.130 59.130 59.248 -0.117 RESID 108 (E): CB 29.670 29.670 29.178 0.492 RESID 108 (E): H 8.330 8.330 8.000 0.330 RESID 109 (Q): N 117.750 117.750 118.168 -0.418 RESID 109 (Q): HA 3.860 3.860 3.854 0.006 RESID 109 (Q): C 179.570 179.570 178.604 0.966 RESID 109 (Q): CA 58.840 58.840 59.007 -0.167 RESID 109 (Q): CB 28.060 28.060 28.564 -0.503 RESID 109 (Q): H 7.670 7.670 7.909 -0.239 RESID 110 (E): N 118.560 118.560 119.720 -1.160 RESID 110 (E): HA 3.790 3.790 3.923 -0.133 RESID 110 (E): C 178.860 178.860 178.777 0.083 RESID 110 (E): CA 59.060 59.060 59.166 -0.105 RESID 110 (E): CB 29.560 29.560 29.353 0.207 RESID 110 (E): H 7.820 7.820 7.719 0.101 RESID 111 (A): N 122.870 122.870 121.838 1.032 RESID 111 (A): HA 3.780 3.780 3.925 -0.145 RESID 111 (A): C 179.250 179.250 179.283 -0.033 RESID 111 (A): CA 54.770 54.770 54.787 -0.017 RESID 111 (A): CB 16.870 16.870 18.411 -1.541 RESID 111 (A): H 7.740 7.740 7.692 0.048 RESID 112 (N): N 114.500 114.500 115.036 -0.536 RESID 112 (N): HA 4.530 4.530 4.313 0.217 RESID 112 (N): C 176.280 176.280 177.358 -1.078 RESID 112 (N): CA 53.360 53.360 55.609 -2.249 RESID 112 (N): CB 37.970 37.970 38.051 -0.081 RESID 112 (N): H 7.910 7.910 7.996 -0.086 RESID 113 (K): N 120.590 120.590 119.242 1.348 RESID 113 (K): HA 4.020 4.020 4.046 -0.026 RESID 113 (K): C 176.340 176.340 176.863 -0.523 RESID 113 (K): CA 58.090 58.090 58.446 -0.355 RESID 113 (K): CB 32.620 32.620 33.055 -0.435 RESID 113 (K): H 7.500 7.500 7.700 -0.200 RESID 114 (D): N 116.100 116.100 118.227 -2.127 RESID 114 (D): HA 4.840 4.840 4.803 0.037 RESID 114 (D): C 176.000 176.000 175.215 0.785 RESID 114 (D): CA 52.600 52.600 53.213 -0.613 RESID 114 (D): CB 40.470 40.470 41.031 -0.561 RESID 114 (D): H 6.850 6.850 7.861 -1.011 RESID 115 (L): N 123.860 123.860 124.346 -0.486 RESID 115 (L): HA 4.070 4.070 4.698 -0.628 RESID 115 (L): C 176.310 176.310 177.295 -0.985 RESID 115 (L): CA 57.060 57.060 55.347 1.713 RESID 115 (L): CB 41.640 41.640 42.353 -0.713 RESID 115 (L): H 8.430 8.430 8.586 -0.156 RESID 116 (T): N 103.540 103.540 108.497 -4.957 RESID 116 (T): HA 4.350 4.350 4.365 -0.015 RESID 116 (T): C 174.280 174.280 174.351 -0.071 RESID 116 (T): CA 61.720 61.720 61.983 -0.264 RESID 116 (T): CB 69.100 69.100 68.610 0.490 RESID 116 (T): H 7.910 7.910 7.733 0.177 RESID 117 (S): N 116.860 116.860 116.859 0.001 RESID 117 (S): HA 5.080 5.080 4.889 0.191 RESID 117 (S): CA 52.970 52.970 54.741 -1.771 RESID 117 (S): CB 63.040 63.040 63.886 -0.846 RESID 117 (S): H 7.230 7.230 7.473 -0.243 RESID 118 (P): HA 4.090 4.090 4.200 -0.110 RESID 118 (P): CA 64.550 64.550 65.203 -0.653 RESID 118 (P): CB 31.750 31.750 31.898 -0.148 RESID 119 (D): HA 4.220 4.220 4.317 -0.097 RESID 119 (D): CA 56.940 56.940 57.484 -0.544 RESID 119 (D): CB 40.060 40.060 39.858 0.202 RESID 120 (A): HA 4.040 4.040 3.914 0.126 RESID 120 (A): C 180.430 180.430 179.715 0.715 RESID 120 (A): CA 54.430 54.430 55.096 -0.666 RESID 120 (A): CB 18.050 18.050 18.529 -0.479 RESID 121 (Q): N 116.200 116.200 118.015 -1.815 RESID 121 (Q): HA 3.850 3.850 4.013 -0.163 RESID 121 (Q): C 176.830 176.830 178.724 -1.894 RESID 121 (Q): CA 56.780 56.780 58.240 -1.460 RESID 121 (Q): CB 25.600 25.600 28.032 -2.432 RESID 121 (Q): H 7.220 7.220 7.919 -0.699 RESID 122 (A): N 120.300 120.300 122.891 -2.591 RESID 122 (A): HA 3.850 3.850 4.356 -0.506 RESID 122 (A): C 179.170 179.170 179.663 -0.493 RESID 122 (A): CA 55.420 55.420 55.245 0.175 RESID 122 (A): CB 18.050 18.050 18.405 -0.355 RESID 122 (A): H 8.430 8.430 8.355 0.075 RESID 123 (A): N 117.590 117.590 121.572 -3.982 RESID 123 (A): HA 3.980 3.980 4.130 -0.150 RESID 123 (A): C 180.410 180.410 179.383 1.027 RESID 123 (A): CA 54.970 54.970 55.039 -0.069 RESID 123 (A): CB 18.030 18.030 18.289 -0.259 RESID 123 (A): H 7.630 7.630 7.748 -0.118 RESID 124 (F): N 118.510 118.510 120.210 -1.700 RESID 124 (F): HA 4.630 4.630 4.076 0.554 RESID 124 (F): C 176.900 176.900 177.287 -0.387 RESID 124 (F): CA 57.840 57.840 60.757 -2.917 RESID 124 (F): CB 38.720 38.720 38.785 -0.065 RESID 124 (F): H 7.100 7.100 7.833 -0.733 RESID 125 (Y): N 118.670 118.670 118.179 0.491 RESID 125 (Y): HA 4.250 4.250 3.806 0.444 RESID 125 (Y): C 178.370 178.370 178.143 0.227 RESID 125 (Y): CA 57.920 57.920 62.401 -4.481 RESID 125 (Y): CB 37.580 37.580 37.855 -0.274 RESID 125 (Y): H 9.030 9.030 8.377 0.653 RESID 126 (K): N 117.050 117.050 119.270 -2.220 RESID 126 (K): HA 3.870 3.870 3.944 -0.074 RESID 126 (K): C 179.030 179.030 178.855 0.175 RESID 126 (K): CA 60.560 60.560 60.121 0.439 RESID 126 (K): CB 32.770 32.770 32.360 0.410 RESID 126 (K): H 8.630 8.630 7.855 0.775 RESID 127 (L): N 119.510 119.510 120.095 -0.585 RESID 127 (L): HA 4.230 4.230 4.049 0.181 RESID 127 (L): C 180.090 180.090 179.416 0.674 RESID 127 (L): CA 57.190 57.190 57.860 -0.670 RESID 127 (L): CB 41.890 41.890 41.788 0.102 RESID 127 (L): H 7.050 7.050 7.905 -0.855 RESID 128 (L): N 122.840 122.840 119.118 3.722 RESID 128 (L): HA 3.840 3.840 3.786 0.054 RESID 128 (L): C 179.900 179.900 179.143 0.757 RESID 128 (L): CA 58.340 58.340 57.935 0.405 RESID 128 (L): CB 41.980 41.980 41.502 0.478 RESID 128 (L): H 8.530 8.530 7.622 0.908 RESID 129 (L): N 119.210 119.210 119.061 0.149 RESID 129 (L): HA 3.820 3.820 3.871 -0.051 RESID 129 (L): C 180.680 180.680 179.614 1.066 RESID 129 (L): CA 58.370 58.370 58.076 0.294 RESID 129 (L): CB 40.870 40.870 41.640 -0.770 RESID 129 (L): H 8.300 8.300 7.747 0.553 RESID 130 (Q): N 121.110 121.110 117.945 3.165 RESID 130 (Q): HA 4.040 4.040 4.052 -0.012 RESID 130 (Q): C 177.160 177.160 177.593 -0.433 RESID 130 (Q): CA 58.580 58.580 58.461 0.119 RESID 130 (Q): CB 28.870 28.870 28.872 -0.002 RESID 130 (Q): H 8.040 8.040 7.901 0.139 RESID 131 (S): N 112.190 112.190 112.367 -0.177 RESID 131 (S): HA 4.370 4.370 4.571 -0.201 RESID 131 (S): C 171.790 171.790 174.108 -2.318 RESID 131 (S): CA 58.070 58.070 58.959 -0.889 RESID 131 (S): CB 63.830 63.830 63.676 0.154 RESID 131 (S): H 7.550 7.550 7.949 -0.399 RESID 132 (N): N 112.660 112.660 116.383 -3.723 RESID 132 (N): HA 4.180 4.180 4.284 -0.104 RESID 132 (N): C 173.080 173.080 173.826 -0.746 RESID 132 (N): CA 53.930 53.930 54.664 -0.734 RESID 132 (N): CB 36.330 36.330 35.708 0.622 RESID 132 (N): H 7.640 7.640 7.917 -0.277 RESID 133 (Y): N 114.580 114.580 118.485 -3.905 RESID 133 (Y): HA 5.180 5.180 4.770 0.410 RESID 133 (Y): CA 54.800 54.800 55.781 -0.981 RESID 133 (Y): CB 38.990 38.990 37.968 1.022 RESID 133 (Y): H 8.300 8.300 8.272 0.028 RESID 134 (P): HA 4.020 4.020 4.147 -0.127 RESID 134 (P): CA 65.560 65.560 65.971 -0.411 RESID 134 (P): CB 31.810 31.810 32.059 -0.249 RESID 135 (Q): HA 3.860 3.860 4.142 -0.282 RESID 135 (Q): C 177.590 177.590 178.479 -0.889 RESID 135 (Q): CA 58.740 58.740 59.191 -0.451 RESID 135 (Q): CB 26.860 26.860 28.009 -1.149 RESID 136 (Y): N 119.770 119.770 118.662 1.108 RESID 136 (Y): HA 4.740 4.740 4.310 0.430 RESID 136 (Y): C 178.360 178.360 178.316 0.044 RESID 136 (Y): CA 57.800 57.800 60.849 -3.049 RESID 136 (Y): CB 37.610 37.610 38.100 -0.490 RESID 136 (Y): H 7.190 7.190 8.046 -0.856 RESID 137 (V): N 120.150 120.150 119.522 0.628 RESID 137 (V): HA 3.380 3.380 3.774 -0.394 RESID 137 (V): C 176.300 176.300 178.164 -1.864 RESID 137 (V): CA 65.840 65.840 67.400 -1.560 RESID 137 (V): CB 31.210 31.210 31.356 -0.146 RESID 137 (V): H 7.090 7.090 7.683 -0.593 RESID 138 (V): N 116.790 116.790 119.857 -3.067 RESID 138 (V): HA 3.550 3.550 4.137 -0.587 RESID 138 (V): C 176.590 176.590 178.360 -1.770 RESID 138 (V): CA 66.890 66.890 66.762 0.128 RESID 138 (V): CB 32.060 32.060 30.721 1.339 RESID 138 (V): H 7.040 7.040 8.064 -1.024 RESID 139 (S): N 110.510 110.510 115.393 -4.883 RESID 139 (S): HA 4.120 4.120 4.206 -0.086 RESID 139 (S): C 177.270 177.270 176.362 0.908 RESID 139 (S): CA 61.080 61.080 61.564 -0.484 RESID 139 (S): CB 62.600 62.600 63.004 -0.404 RESID 139 (S): H 7.810 7.810 7.946 -0.136 RESID 140 (R): N 122.490 122.490 120.167 2.323 RESID 140 (R): HA 4.060 4.060 4.169 -0.109 RESID 140 (R): C 177.250 177.250 179.088 -1.838 RESID 140 (R): CA 60.200 60.200 59.161 1.039 RESID 140 (R): CB 30.130 30.130 30.408 -0.278 RESID 140 (R): H 7.680 7.680 7.748 -0.068 RESID 141 (F): N 119.580 119.580 120.760 -1.180 RESID 141 (F): HA 3.860 3.860 4.421 -0.561 RESID 141 (F): C 177.660 177.660 176.425 1.235 RESID 141 (F): CA 61.640 61.640 60.906 0.735 RESID 141 (F): CB 40.070 40.070 39.153 0.917 RESID 141 (F): H 8.730 8.730 8.418 0.312 RESID 142 (E): N 112.170 112.170 116.455 -4.285 RESID 142 (E): HA 3.950 3.950 4.133 -0.183 RESID 142 (E): C 176.440 176.440 176.792 -0.352 RESID 142 (E): CA 56.150 56.150 57.136 -0.986 RESID 142 (E): CB 29.520 29.520 30.027 -0.507 RESID 142 (E): H 7.390 7.390 7.796 -0.406 RESID 143 (T): N 121.890 121.890 118.579 3.311 RESID 143 (T): HA 4.340 4.340 4.595 -0.255 RESID 143 (T): CA 61.900 61.900 60.478 1.422 RESID 143 (T): CB 69.700 69.700 68.500 1.200 RESID 143 (T): H 7.840 7.840 7.590 0.250 RESID 144 (P): HA 4.170 4.170 4.248 -0.078 RESID 144 (P): CA 63.510 63.510 63.899 -0.389 RESID 144 (P): CB 31.810 31.810 31.987 -0.177 RESID 145 (G): C 173.780 173.780 174.645 -0.865 RESID 145 (G): CA 44.870 44.870 44.979 -0.109 RESID 146 (I): N 120.790 120.790 121.248 -0.458 RESID 146 (I): HA 4.030 4.030 4.083 -0.053 RESID 146 (I): C 176.380 176.380 174.836 1.544 RESID 146 (I): CA 60.980 60.980 60.705 0.275 RESID 146 (I): CB 36.220 36.220 39.394 -3.174 RESID 146 (I): H 7.000 7.000 7.429 -0.429 RESID 147 (A): N 132.190 132.190 128.571 3.619 RESID 147 (A): HA 4.030 4.030 4.278 -0.248 RESID 147 (A): C 175.470 175.470 176.130 -0.660 RESID 147 (A): CA 53.420 53.420 52.608 0.812 RESID 147 (A): CB 20.470 20.470 19.538 0.932 RESID 147 (A): H 8.110 8.110 8.389 -0.279 RESID 148 (S): N 111.100 111.100 114.462 -3.362 RESID 148 (S): HA 4.940 4.940 4.833 0.107 RESID 148 (S): C 172.190 172.190 173.197 -1.007 RESID 148 (S): CA 55.480 55.480 57.365 -1.885 RESID 148 (S): CB 65.360 65.360 64.782 0.578 RESID 148 (S): H 8.150 8.150 8.226 -0.076 RESID 149 (S): N 113.180 113.180 117.362 -4.182 RESID 149 (S): HA 4.950 4.950 5.053 -0.103 RESID 149 (S): CA 56.010 56.010 54.684 1.326 RESID 149 (S): CB 62.720 62.720 64.181 -1.461 RESID 149 (S): H 7.840 7.840 7.812 0.028 RESID 150 (P): HA 4.290 4.290 4.119 0.171 RESID 150 (P): CA 66.490 66.490 66.108 0.382 RESID 150 (P): CB 31.440 31.440 31.809 -0.369 RESID 151 (E): HA 4.090 4.090 4.085 0.005 RESID 151 (E): C 179.370 179.370 178.900 0.470 RESID 151 (E): CA 59.680 59.680 59.497 0.183 RESID 151 (E): CB 29.890 29.890 29.081 0.809 RESID 152 (C): N 116.520 116.520 118.069 -1.549 RESID 152 (C): HA 4.240 4.240 3.949 0.291 RESID 152 (C): C 176.560 176.560 176.671 -0.111 RESID 152 (C): CA 65.170 65.170 62.788 2.382 RESID 152 (C): CB 28.360 28.360 26.305 2.055 RESID 152 (C): H 7.710 7.710 7.772 -0.062 RESID 153 (M): N 118.160 118.160 119.323 -1.163 RESID 153 (M): HA 3.880 3.880 3.725 0.155 RESID 153 (M): C 177.380 177.380 178.375 -0.995 RESID 153 (M): CA 59.500 59.500 59.900 -0.400 RESID 153 (M): CB 32.780 32.780 32.138 0.642 RESID 153 (M): H 8.490 8.490 8.163 0.327 RESID 154 (E): N 119.660 119.660 119.886 -0.226 RESID 154 (E): HA 3.860 3.860 4.027 -0.167 RESID 154 (E): C 179.260 179.260 179.197 0.063 RESID 154 (E): CA 59.880 59.880 59.343 0.537 RESID 154 (E): CB 29.780 29.780 29.538 0.242 RESID 154 (E): H 8.150 8.150 7.774 0.376 RESID 155 (L): N 121.910 121.910 120.110 1.800 RESID 155 (L): HA 4.050 4.050 4.001 0.049 RESID 155 (L): C 177.760 177.760 179.116 -1.356 RESID 155 (L): CA 57.790 57.790 57.755 0.035 RESID 155 (L): CB 41.380 41.380 41.697 -0.316 RESID 155 (L): H 7.580 7.580 7.723 -0.143 RESID 156 (Y): N 121.320 121.320 119.427 1.893 RESID 156 (Y): HA 3.710 3.710 3.843 -0.133 RESID 156 (Y): C 176.130 176.130 177.272 -1.142 RESID 156 (Y): CA 59.650 59.650 60.827 -1.177 RESID 156 (Y): CB 38.370 38.370 37.404 0.966 RESID 156 (Y): H 8.130 8.130 7.842 0.288 RESID 157 (M): N 117.770 117.770 119.596 -1.826 RESID 157 (M): HA 3.430 3.430 3.578 -0.148 RESID 157 (M): C 177.560 177.560 177.935 -0.375 RESID 157 (M): CA 59.590 59.590 59.680 -0.090 RESID 157 (M): CB 32.830 32.830 32.307 0.523 RESID 157 (M): H 8.320 8.320 7.906 0.414 RESID 158 (E): N 119.230 119.230 118.825 0.405 RESID 158 (E): HA 3.930 3.930 4.113 -0.183 RESID 158 (E): C 178.310 178.310 178.881 -0.571 RESID 158 (E): CA 58.880 58.880 59.255 -0.375 RESID 158 (E): CB 28.660 28.660 29.343 -0.683 RESID 158 (E): H 7.560 7.560 7.831 -0.271 RESID 159 (A): N 122.050 122.050 122.240 -0.190 RESID 159 (A): HA 3.620 3.620 4.040 -0.420 RESID 159 (A): C 178.620 178.620 179.639 -1.019 RESID 159 (A): CA 55.600 55.600 55.064 0.536 RESID 159 (A): CB 19.130 19.130 18.244 0.886 RESID 159 (A): H 8.100 8.100 7.642 0.458 RESID 160 (L): N 116.480 116.480 118.604 -2.124 RESID 160 (L): HA 3.490 3.490 3.688 -0.198 RESID 160 (L): C 179.580 179.580 179.360 0.220 RESID 160 (L): CA 57.340 57.340 57.836 -0.496 RESID 160 (L): CB 42.070 42.070 41.339 0.731 RESID 160 (L): H 8.230 8.230 7.625 0.605 RESID 161 (Q): N 117.810 117.810 117.816 -0.006 RESID 161 (Q): HA 3.370 3.370 3.927 -0.557 RESID 161 (Q): C 179.560 179.560 179.167 0.393 RESID 161 (Q): CA 59.160 59.160 59.053 0.107 RESID 161 (Q): CB 28.170 28.170 28.249 -0.079 RESID 161 (Q): H 7.700 7.700 7.912 -0.212 RESID 162 (R): N 118.560 118.560 119.778 -1.218 RESID 162 (R): HA 3.990 3.990 4.065 -0.075 RESID 162 (R): C 178.470 178.470 178.470 0.000 RESID 162 (R): CA 59.020 59.020 58.930 0.090 RESID 162 (R): CB 30.430 30.430 30.246 0.184 RESID 162 (R): H 8.040 8.040 7.757 0.283 RESID 163 (I): N 111.020 111.020 111.856 -0.836 RESID 163 (I): HA 4.430 4.430 4.362 0.068 RESID 163 (I): CA 61.110 61.110 60.652 0.458 RESID 163 (I): CB 37.590 37.590 36.941 0.650 RESID 163 (I): H 7.360 7.360 7.565 -0.205 RESID 164 (G): C 174.840 174.840 174.689 0.151 RESID 164 (G): CA 45.650 45.650 45.518 0.132 RESID 165 (R): N 124.060 124.060 121.211 2.849 RESID 165 (R): HA 4.500 4.500 4.538 -0.038 RESID 165 (R): CA 54.740 54.740 54.705 0.036 RESID 165 (R): CB 28.930 28.930 29.196 -0.266 RESID 165 (R): H 8.030 8.030 7.844 0.186 RESID 166 (H): HA 4.310 4.310 4.234 0.076 RESID 166 (H): CA 57.770 57.770 60.285 -2.515 RESID 166 (H): CB 31.680 31.680 30.301 1.379 RESID 167 (S): HA 4.240 4.240 4.161 0.079 RESID 167 (S): CA 61.260 61.260 61.714 -0.454 RESID 167 (S): CB 62.220 62.220 62.513 -0.293 RESID 168 (E): HA 3.990 3.990 4.056 -0.066 RESID 168 (E): CA 59.600 59.600 58.865 0.735 RESID 168 (E): CB 29.840 29.840 29.311 0.529 RESID 169 (A): HA 3.750 3.750 3.698 0.052 RESID 169 (A): C 178.850 178.850 178.801 0.049 RESID 169 (A): CA 55.080 55.080 55.439 -0.359 RESID 169 (A): CB 18.430 18.430 17.837 0.593 RESID 169 (A): H 7.630 7.630 7.266 0.364 RESID 170 (D): N 118.200 118.200 119.140 -0.940 RESID 170 (D): HA 4.360 4.360 4.156 0.204 RESID 170 (D): C 177.860 177.860 177.722 0.138 RESID 170 (D): CA 56.720 56.720 56.924 -0.204 RESID 170 (D): CB 40.630 40.630 40.664 -0.035 RESID 170 (D): H 8.130 8.130 7.677 0.453 RESID 171 (A): N 122.450 122.450 122.661 -0.211 RESID 171 (A): HA 4.090 4.090 3.995 0.095 RESID 171 (A): C 180.200 180.200 179.642 0.558 RESID 171 (A): CA 54.630 54.630 55.028 -0.398 RESID 171 (A): CB 17.960 17.960 18.585 -0.625 RESID 171 (A): H 7.520 7.520 7.545 -0.025 RESID 172 (V): N 119.580 119.580 118.882 0.698 RESID 172 (V): HA 3.710 3.710 3.660 0.050 RESID 172 (V): CA 65.790 65.790 66.573 -0.783 RESID 172 (V): CB 31.480 31.480 30.665 0.815 RESID 172 (V): H 7.620 7.620 7.722 -0.102 RESID 173 (R): HA 3.800 3.800 3.842 -0.042 RESID 173 (R): CA 59.370 59.370 59.572 -0.202 RESID 173 (R): CB 29.730 29.730 29.935 -0.205 RESID 173 (R): H 8.090 8.090 7.876 0.214 RESID 174 (Q): HA 4.040 4.040 3.974 0.066 RESID 174 (Q): CA 58.120 58.120 58.730 -0.610 RESID 174 (Q): CB 28.840 28.840 28.465 0.375 RESID 175 (N): HA 4.610 4.610 4.508 0.102 RESID 175 (N): CA 54.860 54.860 55.278 -0.418 RESID 175 (N): CB 38.810 38.810 38.973 -0.163 RESID 176 (L): HA 4.140 4.140 4.323 -0.183 RESID 176 (L): CA 56.680 56.680 55.390 1.290 RESID 176 (L): CB 42.410 42.410 42.092 0.318 N HA C CA CB H RESID 99 (V): ----- -0.238 ----- 0.487 -1.788 ----- RESID 100 (S): ----- -0.520 ----- 1.277 -0.528 ----- RESID 101 (H): ----- -0.002 ----- 1.513 1.284 ----- RESID 102 (A): ----- 0.598 ----- -2.474 1.154 ----- RESID 103 (M): ----- 0.261 ----- -1.623 0.225 ----- RESID 104 (L): ----- 0.049 ----- 1.029 0.562 ----- RESID 105 (A): ----- 0.069 ----- 0.215 -0.387 ----- RESID 106 (T): ----- -0.243 -0.348 -0.182 0.268 ----- RESID 107 (R): 0.264 -0.027 0.176 -0.937 -0.115 0.327 RESID 108 (E): 3.696 -1.012 -1.540 -0.117 0.492 0.330 RESID 109 (Q): -0.418 0.006 0.966 -0.167 -0.503 -0.239 RESID 110 (E): -1.160 -0.133 0.083 -0.105 0.207 0.101 RESID 111 (A): 1.032 -0.145 -0.033 -0.017 -1.541 0.048 RESID 112 (N): -0.536 0.217 -1.078 -2.249 -0.081 -0.086 RESID 113 (K): 1.348 -0.026 -0.523 -0.355 -0.435 -0.200 RESID 114 (D): -2.127 0.037 0.785 -0.613 -0.561 -1.011 RESID 115 (L): -0.486 -0.628 -0.985 1.713 -0.713 -0.156 RESID 116 (T): -4.957 -0.015 -0.071 -0.264 0.490 0.177 RESID 117 (S): 0.001 0.191 ----- -1.771 -0.846 -0.243 RESID 118 (P): ----- -0.110 ----- -0.653 -0.148 ----- RESID 119 (D): ----- -0.097 ----- -0.544 0.202 ----- RESID 120 (A): ----- 0.126 0.715 -0.666 -0.479 ----- RESID 121 (Q): -1.815 -0.163 -1.894 -1.460 -2.432 -0.699 RESID 122 (A): -2.591 -0.506 -0.493 0.175 -0.355 0.075 RESID 123 (A): -3.982 -0.150 1.027 -0.069 -0.259 -0.118 RESID 124 (F): -1.700 0.554 -0.387 -2.917 -0.065 -0.733 RESID 125 (Y): 0.491 0.444 0.227 -4.481 -0.274 0.653 RESID 126 (K): -2.220 -0.074 0.175 0.439 0.410 0.775 RESID 127 (L): -0.585 0.181 0.674 -0.670 0.102 -0.855 RESID 128 (L): 3.722 0.054 0.757 0.405 0.478 0.908 RESID 129 (L): 0.149 -0.051 1.066 0.294 -0.770 0.553 RESID 130 (Q): 3.165 -0.012 -0.433 0.119 -0.002 0.139 RESID 131 (S): -0.177 -0.201 -2.318 -0.889 0.154 -0.399 RESID 132 (N): -3.723 -0.104 -0.746 -0.734 0.622 -0.277 RESID 133 (Y): -3.905 0.410 ----- -0.981 1.022 0.028 RESID 134 (P): ----- -0.127 ----- -0.411 -0.249 ----- RESID 135 (Q): ----- -0.282 -0.889 -0.451 -1.149 ----- RESID 136 (Y): 1.108 0.430 0.044 -3.049 -0.490 -0.856 RESID 137 (V): 0.628 -0.394 -1.864 -1.560 -0.146 -0.593 RESID 138 (V): -3.067 -0.587 -1.770 0.128 1.339 -1.024 RESID 139 (S): -4.883 -0.086 0.908 -0.484 -0.404 -0.136 RESID 140 (R): 2.323 -0.109 -1.838 1.039 -0.278 -0.068 RESID 141 (F): -1.180 -0.561 1.235 0.735 0.917 0.312 RESID 142 (E): -4.285 -0.183 -0.352 -0.986 -0.507 -0.406 RESID 143 (T): 3.311 -0.255 ----- 1.422 1.200 0.250 RESID 144 (P): ----- -0.078 ----- -0.389 -0.177 ----- RESID 145 (G): ----- ----- -0.865 -0.109 ----- ----- RESID 146 (I): -0.458 -0.053 1.544 0.275 -3.174 -0.429 RESID 147 (A): 3.619 -0.248 -0.660 0.812 0.932 -0.279 RESID 148 (S): -3.362 0.107 -1.007 -1.885 0.578 -0.076 RESID 149 (S): -4.182 -0.103 ----- 1.326 -1.461 0.028 RESID 150 (P): ----- 0.171 ----- 0.382 -0.369 ----- RESID 151 (E): ----- 0.005 0.470 0.183 0.809 ----- RESID 152 (C): -1.549 0.291 -0.111 2.382 2.055 -0.062 RESID 153 (M): -1.163 0.155 -0.995 -0.400 0.642 0.327 RESID 154 (E): -0.226 -0.167 0.063 0.537 0.242 0.376 RESID 155 (L): 1.800 0.049 -1.356 0.035 -0.316 -0.143 RESID 156 (Y): 1.893 -0.133 -1.142 -1.177 0.966 0.288 RESID 157 (M): -1.826 -0.148 -0.375 -0.090 0.523 0.414 RESID 158 (E): 0.405 -0.183 -0.571 -0.375 -0.683 -0.271 RESID 159 (A): -0.190 -0.420 -1.019 0.536 0.886 0.458 RESID 160 (L): -2.124 -0.198 0.220 -0.496 0.731 0.605 RESID 161 (Q): -0.006 -0.557 0.393 0.107 -0.079 -0.212 RESID 162 (R): -1.218 -0.075 0.000 0.090 0.184 0.283 RESID 163 (I): -0.836 0.068 ----- 0.458 0.650 -0.205 RESID 164 (G): ----- ----- 0.151 0.132 ----- ----- RESID 165 (R): 2.849 -0.038 ----- 0.036 -0.266 0.186 RESID 166 (H): ----- 0.076 ----- -2.515 1.379 ----- RESID 167 (S): ----- 0.079 ----- -0.454 -0.293 ----- RESID 168 (E): ----- -0.066 ----- 0.735 0.529 ----- RESID 169 (A): ----- 0.052 0.049 -0.359 0.593 0.364 RESID 170 (D): -0.940 0.204 0.138 -0.204 -0.035 0.453 RESID 171 (A): -0.211 0.095 0.558 -0.398 -0.625 -0.025 RESID 172 (V): 0.698 0.050 ----- -0.783 0.815 -0.102 RESID 173 (R): ----- -0.042 ----- -0.202 -0.205 0.214 RESID 174 (Q): ----- 0.066 ----- -0.610 0.375 ----- RESID 175 (N): ----- 0.102 ----- -0.418 -0.163 ----- RESID 176 (L): ----- -0.183 ----- 1.290 0.318 ----- DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 52 Average Difference: 0.569 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 81 Average Difference: 0.054 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 52 Average Difference: 0.255 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 79 Average Difference: 0.276 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 77 Average Difference: -0.008 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 54 Average Difference: 0.023 +/- 0.438 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.363 -0.093 RESID 98 (A): CA 52.680 52.680 51.667 1.013 RESID 98 (A): CB 19.140 19.140 19.486 -0.346 RESID 99 (V): HA 4.090 4.090 4.292 -0.202 RESID 99 (V): CA 62.090 62.090 61.397 0.693 RESID 99 (V): CB 32.910 32.910 32.185 0.725 RESID 100 (S): HA 4.440 4.440 4.598 -0.158 RESID 100 (S): CA 58.220 58.220 57.010 1.210 RESID 100 (S): CB 63.900 63.900 65.165 -1.265 RESID 101 (H): HA 4.320 4.320 4.216 0.104 RESID 101 (H): CA 59.360 59.360 59.993 -0.633 RESID 101 (H): CB 30.560 30.560 29.572 0.988 RESID 102 (A): HA 4.290 4.290 4.041 0.249 RESID 102 (A): CA 52.270 52.270 54.693 -2.423 RESID 102 (A): CB 19.120 19.120 18.250 0.870 RESID 103 (M): HA 4.290 4.290 4.042 0.248 RESID 103 (M): CA 57.500 57.500 59.268 -1.768 RESID 103 (M): CB 32.270 32.270 32.215 0.055 RESID 104 (L): HA 3.990 3.990 3.942 0.048 RESID 104 (L): CA 58.660 58.660 57.581 1.079 RESID 104 (L): CB 41.730 41.730 41.179 0.551 RESID 105 (A): HA 4.070 4.070 4.001 0.069 RESID 105 (A): CA 55.050 55.050 54.834 0.216 RESID 105 (A): CB 17.860 17.860 18.333 -0.473 RESID 106 (T): HA 3.870 3.870 4.076 -0.206 RESID 106 (T): C 176.470 176.470 176.951 -0.481 RESID 106 (T): CA 66.390 66.390 66.457 -0.067 RESID 106 (T): CB 68.680 68.680 68.737 -0.057 RESID 107 (R): N 120.110 120.110 119.560 0.550 RESID 107 (R): HA 4.000 4.000 4.047 -0.047 RESID 107 (R): C 178.780 178.780 178.609 0.171 RESID 107 (R): CA 57.640 57.640 58.492 -0.852 RESID 107 (R): CB 29.310 29.310 29.447 -0.137 RESID 107 (R): H 8.110 8.110 7.720 0.390 RESID 108 (E): N 124.150 124.150 120.275 3.875 RESID 108 (E): HA 2.170 2.170 3.209 -1.039 RESID 108 (E): C 177.220 177.220 178.645 -1.425 RESID 108 (E): CA 59.130 59.130 59.287 -0.157 RESID 108 (E): CB 29.670 29.670 29.200 0.470 RESID 108 (E): H 8.330 8.330 8.007 0.323 RESID 109 (Q): N 117.750 117.750 118.247 -0.497 RESID 109 (Q): HA 3.860 3.860 3.865 -0.005 RESID 109 (Q): C 179.570 179.570 178.594 0.976 RESID 109 (Q): CA 58.840 58.840 59.021 -0.181 RESID 109 (Q): CB 28.060 28.060 28.563 -0.503 RESID 109 (Q): H 7.670 7.670 7.960 -0.290 RESID 110 (E): N 118.560 118.560 119.716 -1.156 RESID 110 (E): HA 3.790 3.790 3.929 -0.139 RESID 110 (E): C 178.860 178.860 178.778 0.082 RESID 110 (E): CA 59.060 59.060 59.170 -0.110 RESID 110 (E): CB 29.560 29.560 29.357 0.203 RESID 110 (E): H 7.820 7.820 7.719 0.101 RESID 111 (A): N 122.870 122.870 122.023 0.847 RESID 111 (A): HA 3.780 3.780 3.991 -0.211 RESID 111 (A): C 179.250 179.250 179.080 0.170 RESID 111 (A): CA 54.770 54.770 54.839 -0.069 RESID 111 (A): CB 16.870 16.870 18.273 -1.403 RESID 111 (A): H 7.740 7.740 7.652 0.088 RESID 112 (N): N 114.500 114.500 115.661 -1.161 RESID 112 (N): HA 4.530 4.530 4.343 0.187 RESID 112 (N): C 176.280 176.280 177.242 -0.962 RESID 112 (N): CA 53.360 53.360 55.420 -2.060 RESID 112 (N): CB 37.970 37.970 38.029 -0.059 RESID 112 (N): H 7.910 7.910 7.949 -0.039 RESID 113 (K): N 120.590 120.590 118.591 1.999 RESID 113 (K): HA 4.020 4.020 4.051 -0.031 RESID 113 (K): C 176.340 176.340 177.041 -0.701 RESID 113 (K): CA 58.090 58.090 58.494 -0.404 RESID 113 (K): CB 32.620 32.620 33.136 -0.516 RESID 113 (K): H 7.500 7.500 7.706 -0.206 RESID 114 (D): N 116.100 116.100 117.815 -1.715 RESID 114 (D): HA 4.840 4.840 4.795 0.045 RESID 114 (D): C 176.000 176.000 175.211 0.789 RESID 114 (D): CA 52.600 52.600 53.492 -0.892 RESID 114 (D): CB 40.470 40.470 41.548 -1.078 RESID 114 (D): H 6.850 6.850 7.871 -1.021 RESID 115 (L): N 123.860 123.860 123.562 0.298 RESID 115 (L): HA 4.070 4.070 4.683 -0.613 RESID 115 (L): C 176.310 176.310 176.928 -0.618 RESID 115 (L): CA 57.060 57.060 55.771 1.289 RESID 115 (L): CB 41.640 41.640 42.025 -0.385 RESID 115 (L): H 8.430 8.430 8.560 -0.130 RESID 116 (T): N 103.540 103.540 108.412 -4.872 RESID 116 (T): HA 4.350 4.350 4.316 0.034 RESID 116 (T): C 174.280 174.280 174.733 -0.453 RESID 116 (T): CA 61.720 61.720 62.445 -0.725 RESID 116 (T): CB 69.100 69.100 68.566 0.534 RESID 116 (T): H 7.910 7.910 7.779 0.131 RESID 117 (S): N 116.860 116.860 117.302 -0.442 RESID 117 (S): HA 5.080 5.080 4.963 0.117 RESID 117 (S): CA 52.970 52.970 54.792 -1.822 RESID 117 (S): CB 63.040 63.040 64.224 -1.184 RESID 117 (S): H 7.230 7.230 7.584 -0.354 RESID 118 (P): HA 4.090 4.090 4.221 -0.131 RESID 118 (P): CA 64.550 64.550 65.549 -0.999 RESID 118 (P): CB 31.750 31.750 32.005 -0.255 RESID 119 (D): HA 4.220 4.220 4.310 -0.090 RESID 119 (D): CA 56.940 56.940 57.870 -0.930 RESID 119 (D): CB 40.060 40.060 40.610 -0.550 RESID 120 (A): HA 4.040 4.040 3.920 0.120 RESID 120 (A): C 180.430 180.430 179.966 0.464 RESID 120 (A): CA 54.430 54.430 55.047 -0.617 RESID 120 (A): CB 18.050 18.050 18.600 -0.550 RESID 121 (Q): N 116.200 116.200 118.015 -1.815 RESID 121 (Q): HA 3.850 3.850 4.023 -0.173 RESID 121 (Q): C 176.830 176.830 178.728 -1.898 RESID 121 (Q): CA 56.780 56.780 58.242 -1.462 RESID 121 (Q): CB 25.600 25.600 28.037 -2.437 RESID 121 (Q): H 7.220 7.220 7.914 -0.694 RESID 122 (A): N 120.300 120.300 122.893 -2.593 RESID 122 (A): HA 3.850 3.850 4.350 -0.500 RESID 122 (A): C 179.170 179.170 179.648 -0.478 RESID 122 (A): CA 55.420 55.420 55.249 0.171 RESID 122 (A): CB 18.050 18.050 18.399 -0.349 RESID 122 (A): H 8.430 8.430 8.305 0.125 RESID 123 (A): N 117.590 117.590 121.592 -4.002 RESID 123 (A): HA 3.980 3.980 4.129 -0.149 RESID 123 (A): C 180.410 180.410 179.369 1.041 RESID 123 (A): CA 54.970 54.970 55.040 -0.070 RESID 123 (A): CB 18.030 18.030 18.284 -0.254 RESID 123 (A): H 7.630 7.630 7.752 -0.122 RESID 124 (F): N 118.510 118.510 120.252 -1.742 RESID 124 (F): HA 4.630 4.630 4.070 0.560 RESID 124 (F): C 176.900 176.900 177.304 -0.404 RESID 124 (F): CA 57.840 57.840 60.760 -2.920 RESID 124 (F): CB 38.720 38.720 38.761 -0.041 RESID 124 (F): H 7.100 7.100 7.838 -0.738 RESID 125 (Y): N 118.670 118.670 118.124 0.546 RESID 125 (Y): HA 4.250 4.250 3.799 0.451 RESID 125 (Y): C 178.370 178.370 178.148 0.222 RESID 125 (Y): CA 57.920 57.920 62.388 -4.468 RESID 125 (Y): CB 37.580 37.580 37.853 -0.273 RESID 125 (Y): H 9.030 9.030 8.414 0.616 RESID 126 (K): N 117.050 117.050 119.295 -2.245 RESID 126 (K): HA 3.870 3.870 3.935 -0.065 RESID 126 (K): C 179.030 179.030 178.862 0.168 RESID 126 (K): CA 60.560 60.560 60.124 0.436 RESID 126 (K): CB 32.770 32.770 32.353 0.417 RESID 126 (K): H 8.630 8.630 7.858 0.772 RESID 127 (L): N 119.510 119.510 119.998 -0.488 RESID 127 (L): HA 4.230 4.230 3.985 0.245 RESID 127 (L): C 180.090 180.090 179.163 0.927 RESID 127 (L): CA 57.190 57.190 57.979 -0.789 RESID 127 (L): CB 41.890 41.890 41.708 0.182 RESID 127 (L): H 7.050 7.050 7.883 -0.833 RESID 128 (L): N 122.840 122.840 119.065 3.775 RESID 128 (L): HA 3.840 3.840 3.764 0.076 RESID 128 (L): C 179.900 179.900 179.146 0.754 RESID 128 (L): CA 58.340 58.340 57.892 0.448 RESID 128 (L): CB 41.980 41.980 41.464 0.516 RESID 128 (L): H 8.530 8.530 7.602 0.928 RESID 129 (L): N 119.210 119.210 118.966 0.244 RESID 129 (L): HA 3.820 3.820 3.879 -0.059 RESID 129 (L): C 180.680 180.680 179.557 1.123 RESID 129 (L): CA 58.370 58.370 58.108 0.262 RESID 129 (L): CB 40.870 40.870 41.567 -0.697 RESID 129 (L): H 8.300 8.300 7.778 0.522 RESID 130 (Q): N 121.110 121.110 119.681 1.429 RESID 130 (Q): HA 4.040 4.040 4.047 -0.007 RESID 130 (Q): C 177.160 177.160 177.641 -0.481 RESID 130 (Q): CA 58.580 58.580 58.671 -0.091 RESID 130 (Q): CB 28.870 28.870 28.930 -0.060 RESID 130 (Q): H 8.040 8.040 8.192 -0.152 RESID 131 (S): N 112.190 112.190 113.771 -1.581 RESID 131 (S): HA 4.370 4.370 4.524 -0.154 RESID 131 (S): C 171.790 171.790 173.199 -1.409 RESID 131 (S): CA 58.070 58.070 59.449 -1.379 RESID 131 (S): CB 63.830 63.830 63.250 0.580 RESID 131 (S): H 7.550 7.550 7.920 -0.370 RESID 132 (N): N 112.660 112.660 115.174 -2.514 RESID 132 (N): HA 4.180 4.180 4.374 -0.194 RESID 132 (N): C 173.080 173.080 174.295 -1.215 RESID 132 (N): CA 53.930 53.930 54.457 -0.527 RESID 132 (N): CB 36.330 36.330 35.891 0.439 RESID 132 (N): H 7.640 7.640 7.809 -0.169 RESID 133 (Y): N 114.580 114.580 118.436 -3.856 RESID 133 (Y): HA 5.180 5.180 4.780 0.400 RESID 133 (Y): CA 54.800 54.800 55.731 -0.931 RESID 133 (Y): CB 38.990 38.990 37.966 1.024 RESID 133 (Y): H 8.300 8.300 8.299 0.001 RESID 134 (P): HA 4.020 4.020 4.140 -0.120 RESID 134 (P): CA 65.560 65.560 65.958 -0.398 RESID 134 (P): CB 31.810 31.810 31.983 -0.173 RESID 135 (Q): HA 3.860 3.860 4.132 -0.272 RESID 135 (Q): C 177.590 177.590 178.488 -0.898 RESID 135 (Q): CA 58.740 58.740 59.185 -0.445 RESID 135 (Q): CB 26.860 26.860 28.347 -1.487 RESID 136 (Y): N 119.770 119.770 118.572 1.198 RESID 136 (Y): HA 4.740 4.740 4.340 0.400 RESID 136 (Y): C 178.360 178.360 178.334 0.026 RESID 136 (Y): CA 57.800 57.800 60.986 -3.186 RESID 136 (Y): CB 37.610 37.610 38.089 -0.478 RESID 136 (Y): H 7.190 7.190 8.117 -0.927 RESID 137 (V): N 120.150 120.150 119.668 0.482 RESID 137 (V): HA 3.380 3.380 3.751 -0.371 RESID 137 (V): C 176.300 176.300 177.996 -1.696 RESID 137 (V): CA 65.840 65.840 67.540 -1.700 RESID 137 (V): CB 31.210 31.210 31.425 -0.215 RESID 137 (V): H 7.090 7.090 7.678 -0.588 RESID 138 (V): N 116.790 116.790 119.754 -2.964 RESID 138 (V): HA 3.550 3.550 3.986 -0.436 RESID 138 (V): C 176.590 176.590 177.992 -1.402 RESID 138 (V): CA 66.890 66.890 67.475 -0.585 RESID 138 (V): CB 32.060 32.060 31.429 0.631 RESID 138 (V): H 7.040 7.040 7.992 -0.952 RESID 139 (S): N 110.510 110.510 114.997 -4.487 RESID 139 (S): HA 4.120 4.120 4.178 -0.058 RESID 139 (S): C 177.270 177.270 175.962 1.308 RESID 139 (S): CA 61.080 61.080 61.749 -0.669 RESID 139 (S): CB 62.600 62.600 63.078 -0.478 RESID 139 (S): H 7.810 7.810 7.944 -0.134 RESID 140 (R): N 122.490 122.490 121.253 1.237 RESID 140 (R): HA 4.060 4.060 4.180 -0.120 RESID 140 (R): C 177.250 177.250 178.611 -1.361 RESID 140 (R): CA 60.200 60.200 59.039 1.161 RESID 140 (R): CB 30.130 30.130 30.543 -0.413 RESID 140 (R): H 7.680 7.680 7.784 -0.104 RESID 141 (F): N 119.580 119.580 120.608 -1.028 RESID 141 (F): HA 3.860 3.860 4.435 -0.575 RESID 141 (F): C 177.660 177.660 176.524 1.136 RESID 141 (F): CA 61.640 61.640 60.895 0.745 RESID 141 (F): CB 40.070 40.070 39.093 0.977 RESID 141 (F): H 8.730 8.730 8.443 0.287 RESID 142 (E): N 112.170 112.170 116.513 -4.343 RESID 142 (E): HA 3.950 3.950 4.118 -0.168 RESID 142 (E): C 176.440 176.440 176.980 -0.540 RESID 142 (E): CA 56.150 56.150 57.301 -1.151 RESID 142 (E): CB 29.520 29.520 30.185 -0.665 RESID 142 (E): H 7.390 7.390 7.842 -0.452 RESID 143 (T): N 121.890 121.890 118.275 3.615 RESID 143 (T): HA 4.340 4.340 4.621 -0.281 RESID 143 (T): CA 61.900 61.900 60.256 1.644 RESID 143 (T): CB 69.700 69.700 68.276 1.424 RESID 143 (T): H 7.840 7.840 7.636 0.204 RESID 144 (P): HA 4.170 4.170 4.225 -0.055 RESID 144 (P): CA 63.510 63.510 64.005 -0.495 RESID 144 (P): CB 31.810 31.810 31.803 0.007 RESID 145 (G): C 173.780 173.780 174.625 -0.845 RESID 145 (G): CA 44.870 44.870 44.960 -0.090 RESID 146 (I): N 120.790 120.790 121.330 -0.540 RESID 146 (I): HA 4.030 4.030 4.093 -0.063 RESID 146 (I): C 176.380 176.380 174.923 1.457 RESID 146 (I): CA 60.980 60.980 60.715 0.265 RESID 146 (I): CB 36.220 36.220 39.354 -3.134 RESID 146 (I): H 7.000 7.000 7.435 -0.435 RESID 147 (A): N 132.190 132.190 129.092 3.098 RESID 147 (A): HA 4.030 4.030 4.277 -0.247 RESID 147 (A): C 175.470 175.470 176.424 -0.954 RESID 147 (A): CA 53.420 53.420 52.775 0.645 RESID 147 (A): CB 20.470 20.470 19.651 0.818 RESID 147 (A): H 8.110 8.110 8.408 -0.298 RESID 148 (S): N 111.100 111.100 114.866 -3.766 RESID 148 (S): HA 4.940 4.940 4.810 0.130 RESID 148 (S): C 172.190 172.190 173.120 -0.930 RESID 148 (S): CA 55.480 55.480 57.564 -2.084 RESID 148 (S): CB 65.360 65.360 64.861 0.499 RESID 148 (S): H 8.150 8.150 8.295 -0.145 RESID 149 (S): N 113.180 113.180 116.819 -3.639 RESID 149 (S): HA 4.950 4.950 5.064 -0.114 RESID 149 (S): CA 56.010 56.010 54.474 1.536 RESID 149 (S): CB 62.720 62.720 64.591 -1.871 RESID 149 (S): H 7.840 7.840 8.153 -0.313 RESID 150 (P): HA 4.290 4.290 4.176 0.114 RESID 150 (P): CA 66.490 66.490 65.998 0.492 RESID 150 (P): CB 31.440 31.440 31.801 -0.361 RESID 151 (E): HA 4.090 4.090 4.032 0.058 RESID 151 (E): C 179.370 179.370 178.948 0.422 RESID 151 (E): CA 59.680 59.680 59.395 0.285 RESID 151 (E): CB 29.890 29.890 29.306 0.584 RESID 152 (C): N 116.520 116.520 117.732 -1.212 RESID 152 (C): HA 4.240 4.240 3.869 0.371 RESID 152 (C): C 176.560 176.560 176.890 -0.330 RESID 152 (C): CA 65.170 65.170 63.854 1.316 RESID 152 (C): CB 28.360 28.360 26.789 1.571 RESID 152 (C): H 7.710 7.710 7.478 0.232 RESID 153 (M): N 118.160 118.160 119.277 -1.117 RESID 153 (M): HA 3.880 3.880 3.657 0.223 RESID 153 (M): C 177.380 177.380 178.166 -0.786 RESID 153 (M): CA 59.500 59.500 59.868 -0.368 RESID 153 (M): CB 32.780 32.780 32.185 0.594 RESID 153 (M): H 8.490 8.490 8.154 0.336 RESID 154 (E): N 119.660 119.660 119.695 -0.035 RESID 154 (E): HA 3.860 3.860 3.945 -0.085 RESID 154 (E): C 179.260 179.260 179.319 -0.059 RESID 154 (E): CA 59.880 59.880 59.420 0.460 RESID 154 (E): CB 29.780 29.780 29.511 0.269 RESID 154 (E): H 8.150 8.150 7.726 0.424 RESID 155 (L): N 121.910 121.910 120.038 1.872 RESID 155 (L): HA 4.050 4.050 3.995 0.055 RESID 155 (L): C 177.760 177.760 179.130 -1.370 RESID 155 (L): CA 57.790 57.790 57.730 0.060 RESID 155 (L): CB 41.380 41.380 41.679 -0.299 RESID 155 (L): H 7.580 7.580 7.688 -0.108 RESID 156 (Y): N 121.320 121.320 119.629 1.691 RESID 156 (Y): HA 3.710 3.710 3.862 -0.152 RESID 156 (Y): C 176.130 176.130 177.275 -1.145 RESID 156 (Y): CA 59.650 59.650 60.956 -1.306 RESID 156 (Y): CB 38.370 38.370 37.498 0.872 RESID 156 (Y): H 8.130 8.130 7.808 0.322 RESID 157 (M): N 117.770 117.770 119.536 -1.766 RESID 157 (M): HA 3.430 3.430 3.569 -0.139 RESID 157 (M): C 177.560 177.560 177.881 -0.321 RESID 157 (M): CA 59.590 59.590 59.726 -0.136 RESID 157 (M): CB 32.830 32.830 32.361 0.470 RESID 157 (M): H 8.320 8.320 7.914 0.406 RESID 158 (E): N 119.230 119.230 118.652 0.578 RESID 158 (E): HA 3.930 3.930 3.838 0.092 RESID 158 (E): C 178.310 178.310 178.720 -0.410 RESID 158 (E): CA 58.880 58.880 59.270 -0.390 RESID 158 (E): CB 28.660 28.660 29.358 -0.698 RESID 158 (E): H 7.560 7.560 7.833 -0.273 RESID 159 (A): N 122.050 122.050 122.224 -0.174 RESID 159 (A): HA 3.620 3.620 4.037 -0.417 RESID 159 (A): C 178.620 178.620 179.647 -1.027 RESID 159 (A): CA 55.600 55.600 55.050 0.550 RESID 159 (A): CB 19.130 19.130 18.229 0.901 RESID 159 (A): H 8.100 8.100 7.630 0.470 RESID 160 (L): N 116.480 116.480 118.527 -2.047 RESID 160 (L): HA 3.490 3.490 3.682 -0.192 RESID 160 (L): C 179.580 179.580 179.343 0.237 RESID 160 (L): CA 57.340 57.340 57.824 -0.484 RESID 160 (L): CB 42.070 42.070 41.251 0.819 RESID 160 (L): H 8.230 8.230 7.641 0.589 RESID 161 (Q): N 117.810 117.810 117.789 0.021 RESID 161 (Q): HA 3.370 3.370 3.900 -0.530 RESID 161 (Q): C 179.560 179.560 179.181 0.379 RESID 161 (Q): CA 59.160 59.160 59.041 0.119 RESID 161 (Q): CB 28.170 28.170 28.335 -0.165 RESID 161 (Q): H 7.700 7.700 7.805 -0.105 RESID 162 (R): N 118.560 118.560 119.663 -1.103 RESID 162 (R): HA 3.990 3.990 4.075 -0.085 RESID 162 (R): C 178.470 178.470 178.487 -0.017 RESID 162 (R): CA 59.020 59.020 58.931 0.089 RESID 162 (R): CB 30.430 30.430 30.268 0.162 RESID 162 (R): H 8.040 8.040 7.729 0.310 RESID 163 (I): N 111.020 111.020 111.762 -0.742 RESID 163 (I): HA 4.430 4.430 4.386 0.044 RESID 163 (I): CA 61.110 61.110 60.607 0.503 RESID 163 (I): CB 37.590 37.590 37.026 0.564 RESID 163 (I): H 7.360 7.360 7.578 -0.218 RESID 164 (G): C 174.840 174.840 174.626 0.214 RESID 164 (G): CA 45.650 45.650 45.394 0.256 RESID 165 (R): N 124.060 124.060 121.312 2.748 RESID 165 (R): HA 4.500 4.500 4.519 -0.019 RESID 165 (R): CA 54.740 54.740 54.433 0.307 RESID 165 (R): CB 28.930 28.930 29.665 -0.735 RESID 165 (R): H 8.030 8.030 7.870 0.160 RESID 166 (H): HA 4.310 4.310 4.265 0.045 RESID 166 (H): CA 57.770 57.770 60.232 -2.462 RESID 166 (H): CB 31.680 31.680 30.176 1.504 RESID 167 (S): HA 4.240 4.240 4.181 0.059 RESID 167 (S): CA 61.260 61.260 61.927 -0.667 RESID 167 (S): CB 62.220 62.220 62.618 -0.398 RESID 168 (E): HA 3.990 3.990 4.059 -0.069 RESID 168 (E): CA 59.600 59.600 59.249 0.351 RESID 168 (E): CB 29.840 29.840 29.427 0.413 RESID 169 (A): HA 3.750 3.750 3.733 0.017 RESID 169 (A): C 178.850 178.850 178.833 0.017 RESID 169 (A): CA 55.080 55.080 55.290 -0.210 RESID 169 (A): CB 18.430 18.430 18.068 0.362 RESID 169 (A): H 7.630 7.630 7.454 0.176 RESID 170 (D): N 118.200 118.200 118.971 -0.771 RESID 170 (D): HA 4.360 4.360 4.129 0.231 RESID 170 (D): C 177.860 177.860 177.818 0.042 RESID 170 (D): CA 56.720 56.720 57.570 -0.850 RESID 170 (D): CB 40.630 40.630 40.785 -0.155 RESID 170 (D): H 8.130 8.130 7.722 0.408 RESID 171 (A): N 122.450 122.450 122.183 0.267 RESID 171 (A): HA 4.090 4.090 4.048 0.042 RESID 171 (A): C 180.200 180.200 179.737 0.463 RESID 171 (A): CA 54.630 54.630 55.024 -0.394 RESID 171 (A): CB 17.960 17.960 18.675 -0.715 RESID 171 (A): H 7.520 7.520 7.485 0.035 RESID 172 (V): N 119.580 119.580 119.314 0.266 RESID 172 (V): HA 3.710 3.710 3.613 0.097 RESID 172 (V): CA 65.790 65.790 67.383 -1.593 RESID 172 (V): CB 31.480 31.480 31.234 0.246 RESID 172 (V): H 7.620 7.620 7.697 -0.077 RESID 173 (R): HA 3.800 3.800 3.846 -0.046 RESID 173 (R): CA 59.370 59.370 59.730 -0.360 RESID 173 (R): CB 29.730 29.730 30.025 -0.295 RESID 173 (R): H 8.090 8.090 7.918 0.172 RESID 174 (Q): HA 4.040 4.040 3.950 0.090 RESID 174 (Q): CA 58.120 58.120 58.950 -0.830 RESID 174 (Q): CB 28.840 28.840 28.477 0.363 RESID 175 (N): HA 4.610 4.610 4.626 -0.016 RESID 175 (N): CA 54.860 54.860 55.932 -1.072 RESID 175 (N): CB 38.810 38.810 38.517 0.293 RESID 176 (L): HA 4.140 4.140 3.833 0.307 RESID 176 (L): CA 56.680 56.680 57.191 -0.512 RESID 176 (L): CB 42.410 42.410 41.909 0.501 N HA C CA CB H RESID 99 (V): ----- -0.202 ----- 0.693 0.725 ----- RESID 100 (S): ----- -0.158 ----- 1.210 -1.265 ----- RESID 101 (H): ----- 0.104 ----- -0.633 0.988 ----- RESID 102 (A): ----- 0.249 ----- -2.423 0.870 ----- RESID 103 (M): ----- 0.248 ----- -1.768 0.055 ----- RESID 104 (L): ----- 0.048 ----- 1.079 0.551 ----- RESID 105 (A): ----- 0.069 ----- 0.216 -0.473 ----- RESID 106 (T): ----- -0.206 -0.481 -0.067 -0.057 ----- RESID 107 (R): 0.550 -0.047 0.171 -0.852 -0.137 0.390 RESID 108 (E): 3.875 -1.039 -1.425 -0.157 0.470 0.323 RESID 109 (Q): -0.497 -0.005 0.976 -0.181 -0.503 -0.290 RESID 110 (E): -1.156 -0.139 0.082 -0.110 0.203 0.101 RESID 111 (A): 0.847 -0.211 0.170 -0.069 -1.403 0.088 RESID 112 (N): -1.161 0.187 -0.962 -2.060 -0.059 -0.039 RESID 113 (K): 1.999 -0.031 -0.701 -0.404 -0.516 -0.206 RESID 114 (D): -1.715 0.045 0.789 -0.892 -1.078 -1.021 RESID 115 (L): 0.298 -0.613 -0.618 1.289 -0.385 -0.130 RESID 116 (T): -4.872 0.034 -0.453 -0.725 0.534 0.131 RESID 117 (S): -0.442 0.117 ----- -1.822 -1.184 -0.354 RESID 118 (P): ----- -0.131 ----- -0.999 -0.255 ----- RESID 119 (D): ----- -0.090 ----- -0.930 -0.550 ----- RESID 120 (A): ----- 0.120 0.464 -0.617 -0.550 ----- RESID 121 (Q): -1.815 -0.173 -1.898 -1.462 -2.437 -0.694 RESID 122 (A): -2.593 -0.500 -0.478 0.171 -0.349 0.125 RESID 123 (A): -4.002 -0.149 1.041 -0.070 -0.254 -0.122 RESID 124 (F): -1.742 0.560 -0.404 -2.920 -0.041 -0.738 RESID 125 (Y): 0.546 0.451 0.222 -4.468 -0.273 0.616 RESID 126 (K): -2.245 -0.065 0.168 0.436 0.417 0.772 RESID 127 (L): -0.488 0.245 0.927 -0.789 0.182 -0.833 RESID 128 (L): 3.775 0.076 0.754 0.448 0.516 0.928 RESID 129 (L): 0.244 -0.059 1.123 0.262 -0.697 0.522 RESID 130 (Q): 1.429 -0.007 -0.481 -0.091 -0.060 -0.152 RESID 131 (S): -1.581 -0.154 -1.409 -1.379 0.580 -0.370 RESID 132 (N): -2.514 -0.194 -1.215 -0.527 0.439 -0.169 RESID 133 (Y): -3.856 0.400 ----- -0.931 1.024 0.001 RESID 134 (P): ----- -0.120 ----- -0.398 -0.173 ----- RESID 135 (Q): ----- -0.272 -0.898 -0.445 -1.487 ----- RESID 136 (Y): 1.198 0.400 0.026 -3.186 -0.478 -0.927 RESID 137 (V): 0.482 -0.371 -1.696 -1.700 -0.215 -0.588 RESID 138 (V): -2.964 -0.436 -1.402 -0.585 0.631 -0.952 RESID 139 (S): -4.487 -0.058 1.308 -0.669 -0.478 -0.134 RESID 140 (R): 1.237 -0.120 -1.361 1.161 -0.413 -0.104 RESID 141 (F): -1.028 -0.575 1.136 0.745 0.977 0.287 RESID 142 (E): -4.343 -0.168 -0.540 -1.151 -0.665 -0.452 RESID 143 (T): 3.615 -0.281 ----- 1.644 1.424 0.204 RESID 144 (P): ----- -0.055 ----- -0.495 0.007 ----- RESID 145 (G): ----- ----- -0.845 -0.090 ----- ----- RESID 146 (I): -0.540 -0.063 1.457 0.265 -3.134 -0.435 RESID 147 (A): 3.098 -0.247 -0.954 0.645 0.818 -0.298 RESID 148 (S): -3.766 0.130 -0.930 -2.084 0.499 -0.145 RESID 149 (S): -3.639 -0.114 ----- 1.536 -1.871 -0.313 RESID 150 (P): ----- 0.114 ----- 0.492 -0.361 ----- RESID 151 (E): ----- 0.058 0.422 0.285 0.584 ----- RESID 152 (C): -1.212 0.371 -0.330 1.316 1.571 0.232 RESID 153 (M): -1.117 0.223 -0.786 -0.368 0.594 0.336 RESID 154 (E): -0.035 -0.085 -0.059 0.460 0.269 0.424 RESID 155 (L): 1.872 0.055 -1.370 0.060 -0.299 -0.108 RESID 156 (Y): 1.691 -0.152 -1.145 -1.306 0.872 0.322 RESID 157 (M): -1.766 -0.139 -0.321 -0.136 0.470 0.406 RESID 158 (E): 0.578 0.092 -0.410 -0.390 -0.698 -0.273 RESID 159 (A): -0.174 -0.417 -1.027 0.550 0.901 0.470 RESID 160 (L): -2.047 -0.192 0.237 -0.484 0.819 0.589 RESID 161 (Q): 0.021 -0.530 0.379 0.119 -0.165 -0.105 RESID 162 (R): -1.103 -0.085 -0.017 0.089 0.162 0.310 RESID 163 (I): -0.742 0.044 ----- 0.503 0.564 -0.218 RESID 164 (G): ----- ----- 0.214 0.256 ----- ----- RESID 165 (R): 2.748 -0.019 ----- 0.307 -0.735 0.160 RESID 166 (H): ----- 0.045 ----- -2.462 1.504 ----- RESID 167 (S): ----- 0.059 ----- -0.667 -0.398 ----- RESID 168 (E): ----- -0.069 ----- 0.351 0.413 ----- RESID 169 (A): ----- 0.017 0.017 -0.210 0.362 0.176 RESID 170 (D): -0.771 0.231 0.042 -0.850 -0.155 0.408 RESID 171 (A): 0.267 0.042 0.463 -0.394 -0.715 0.035 RESID 172 (V): 0.266 0.097 ----- -1.593 0.246 -0.077 RESID 173 (R): ----- -0.046 ----- -0.360 -0.295 0.172 RESID 174 (Q): ----- 0.090 ----- -0.830 0.363 ----- RESID 175 (N): ----- -0.016 ----- -1.072 0.293 ----- RESID 176 (L): ----- 0.307 ----- -0.512 0.501 ----- DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 52 Average Difference: 0.573 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 81 Average Difference: 0.040 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 52 Average Difference: 0.231 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 79 Average Difference: 0.407 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 77 Average Difference: 0.042 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 54 Average Difference: 0.032 +/- 0.438 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.414 -0.144 RESID 98 (A): CA 52.680 52.680 51.615 1.065 RESID 98 (A): CB 19.140 19.140 19.562 -0.422 RESID 99 (V): HA 4.090 4.090 4.355 -0.265 RESID 99 (V): CA 62.090 62.090 61.108 0.982 RESID 99 (V): CB 32.910 32.910 34.200 -1.290 RESID 100 (S): HA 4.440 4.440 4.359 0.081 RESID 100 (S): CA 58.220 58.220 58.856 -0.636 RESID 100 (S): CB 63.900 63.900 63.539 0.360 RESID 101 (H): HA 4.320 4.320 4.329 -0.009 RESID 101 (H): CA 59.360 59.360 59.021 0.339 RESID 101 (H): CB 30.560 30.560 30.111 0.449 RESID 102 (A): HA 4.290 4.290 4.122 0.168 RESID 102 (A): CA 52.270 52.270 55.177 -2.907 RESID 102 (A): CB 19.120 19.120 18.344 0.776 RESID 103 (M): HA 4.290 4.290 4.129 0.161 RESID 103 (M): CA 57.500 57.500 58.039 -0.539 RESID 103 (M): CB 32.270 32.270 31.612 0.658 RESID 104 (L): HA 3.990 3.990 3.993 -0.003 RESID 104 (L): CA 58.660 58.660 57.873 0.787 RESID 104 (L): CB 41.730 41.730 41.119 0.611 RESID 105 (A): HA 4.070 4.070 3.993 0.077 RESID 105 (A): CA 55.050 55.050 54.891 0.159 RESID 105 (A): CB 17.860 17.860 18.316 -0.456 RESID 106 (T): HA 3.870 3.870 3.877 -0.007 RESID 106 (T): C 176.470 176.470 177.071 -0.601 RESID 106 (T): CA 66.390 66.390 66.660 -0.270 RESID 106 (T): CB 68.680 68.680 68.455 0.225 RESID 107 (R): N 120.110 120.110 119.603 0.507 RESID 107 (R): HA 4.000 4.000 4.055 -0.055 RESID 107 (R): C 178.780 178.780 178.661 0.119 RESID 107 (R): CA 57.640 57.640 58.607 -0.967 RESID 107 (R): CB 29.310 29.310 29.358 -0.048 RESID 107 (R): H 8.110 8.110 7.727 0.383 RESID 108 (E): N 124.150 124.150 120.007 4.143 RESID 108 (E): HA 2.170 2.170 3.245 -1.075 RESID 108 (E): C 177.220 177.220 178.290 -1.070 RESID 108 (E): CA 59.130 59.130 59.186 -0.056 RESID 108 (E): CB 29.670 29.670 29.104 0.566 RESID 108 (E): H 8.330 8.330 7.954 0.376 RESID 109 (Q): N 117.750 117.750 119.167 -1.417 RESID 109 (Q): HA 3.860 3.860 3.868 -0.008 RESID 109 (Q): C 179.570 179.570 178.291 1.279 RESID 109 (Q): CA 58.840 58.840 59.139 -0.299 RESID 109 (Q): CB 28.060 28.060 28.565 -0.505 RESID 109 (Q): H 7.670 7.670 7.947 -0.277 RESID 110 (E): N 118.560 118.560 119.367 -0.807 RESID 110 (E): HA 3.790 3.790 3.919 -0.129 RESID 110 (E): C 178.860 178.860 178.790 0.070 RESID 110 (E): CA 59.060 59.060 59.110 -0.050 RESID 110 (E): CB 29.560 29.560 29.338 0.222 RESID 110 (E): H 7.820 7.820 7.703 0.117 RESID 111 (A): N 122.870 122.870 121.935 0.935 RESID 111 (A): HA 3.780 3.780 3.919 -0.139 RESID 111 (A): C 179.250 179.250 179.278 -0.028 RESID 111 (A): CA 54.770 54.770 54.874 -0.104 RESID 111 (A): CB 16.870 16.870 18.335 -1.465 RESID 111 (A): H 7.740 7.740 7.632 0.108 RESID 112 (N): N 114.500 114.500 115.286 -0.786 RESID 112 (N): HA 4.530 4.530 4.343 0.187 RESID 112 (N): C 176.280 176.280 177.706 -1.426 RESID 112 (N): CA 53.360 53.360 55.209 -1.849 RESID 112 (N): CB 37.970 37.970 37.974 -0.004 RESID 112 (N): H 7.910 7.910 8.034 -0.124 RESID 113 (K): N 120.590 120.590 118.992 1.598 RESID 113 (K): HA 4.020 4.020 4.064 -0.044 RESID 113 (K): C 176.340 176.340 177.100 -0.760 RESID 113 (K): CA 58.090 58.090 58.618 -0.528 RESID 113 (K): CB 32.620 32.620 32.967 -0.347 RESID 113 (K): H 7.500 7.500 7.702 -0.202 RESID 114 (D): N 116.100 116.100 118.379 -2.279 RESID 114 (D): HA 4.840 4.840 4.816 0.024 RESID 114 (D): C 176.000 176.000 175.230 0.770 RESID 114 (D): CA 52.600 52.600 53.218 -0.618 RESID 114 (D): CB 40.470 40.470 41.222 -0.752 RESID 114 (D): H 6.850 6.850 7.795 -0.945 RESID 115 (L): N 123.860 123.860 124.097 -0.237 RESID 115 (L): HA 4.070 4.070 4.630 -0.560 RESID 115 (L): C 176.310 176.310 177.570 -1.260 RESID 115 (L): CA 57.060 57.060 55.618 1.442 RESID 115 (L): CB 41.640 41.640 42.522 -0.882 RESID 115 (L): H 8.430 8.430 8.454 -0.024 RESID 116 (T): N 103.540 103.540 108.255 -4.715 RESID 116 (T): HA 4.350 4.350 4.354 -0.004 RESID 116 (T): C 174.280 174.280 174.605 -0.325 RESID 116 (T): CA 61.720 61.720 61.430 0.290 RESID 116 (T): CB 69.100 69.100 68.462 0.638 RESID 116 (T): H 7.910 7.910 7.850 0.060 RESID 117 (S): N 116.860 116.860 118.686 -1.826 RESID 117 (S): HA 5.080 5.080 4.959 0.121 RESID 117 (S): CA 52.970 52.970 54.748 -1.778 RESID 117 (S): CB 63.040 63.040 64.400 -1.360 RESID 117 (S): H 7.230 7.230 7.580 -0.349 RESID 118 (P): HA 4.090 4.090 4.203 -0.113 RESID 118 (P): CA 64.550 64.550 65.500 -0.950 RESID 118 (P): CB 31.750 31.750 31.907 -0.157 RESID 119 (D): HA 4.220 4.220 4.325 -0.105 RESID 119 (D): CA 56.940 56.940 57.171 -0.231 RESID 119 (D): CB 40.060 40.060 39.021 1.039 RESID 120 (A): HA 4.040 4.040 3.937 0.103 RESID 120 (A): C 180.430 180.430 179.977 0.453 RESID 120 (A): CA 54.430 54.430 54.920 -0.490 RESID 120 (A): CB 18.050 18.050 18.494 -0.444 RESID 121 (Q): N 116.200 116.200 118.134 -1.934 RESID 121 (Q): HA 3.850 3.850 4.022 -0.172 RESID 121 (Q): C 176.830 176.830 178.729 -1.899 RESID 121 (Q): CA 56.780 56.780 58.246 -1.466 RESID 121 (Q): CB 25.600 25.600 28.049 -2.449 RESID 121 (Q): H 7.220 7.220 7.927 -0.707 RESID 122 (A): N 120.300 120.300 122.853 -2.553 RESID 122 (A): HA 3.850 3.850 4.334 -0.484 RESID 122 (A): C 179.170 179.170 179.630 -0.460 RESID 122 (A): CA 55.420 55.420 55.246 0.173 RESID 122 (A): CB 18.050 18.050 18.389 -0.339 RESID 122 (A): H 8.430 8.430 8.427 0.003 RESID 123 (A): N 117.590 117.590 121.577 -3.987 RESID 123 (A): HA 3.980 3.980 4.122 -0.142 RESID 123 (A): C 180.410 180.410 179.387 1.023 RESID 123 (A): CA 54.970 54.970 55.035 -0.065 RESID 123 (A): CB 18.030 18.030 18.279 -0.249 RESID 123 (A): H 7.630 7.630 7.714 -0.084 RESID 124 (F): N 118.510 118.510 120.210 -1.700 RESID 124 (F): HA 4.630 4.630 4.076 0.554 RESID 124 (F): C 176.900 176.900 177.272 -0.372 RESID 124 (F): CA 57.840 57.840 60.577 -2.737 RESID 124 (F): CB 38.720 38.720 38.740 -0.020 RESID 124 (F): H 7.100 7.100 7.814 -0.714 RESID 125 (Y): N 118.670 118.670 118.226 0.444 RESID 125 (Y): HA 4.250 4.250 3.772 0.478 RESID 125 (Y): C 178.370 178.370 178.132 0.238 RESID 125 (Y): CA 57.920 57.920 62.392 -4.472 RESID 125 (Y): CB 37.580 37.580 37.843 -0.263 RESID 125 (Y): H 9.030 9.030 8.406 0.624 RESID 126 (K): N 117.050 117.050 119.216 -2.166 RESID 126 (K): HA 3.870 3.870 3.923 -0.053 RESID 126 (K): C 179.030 179.030 178.846 0.184 RESID 126 (K): CA 60.560 60.560 60.115 0.445 RESID 126 (K): CB 32.770 32.770 32.337 0.432 RESID 126 (K): H 8.630 8.630 7.869 0.761 RESID 127 (L): N 119.510 119.510 120.039 -0.529 RESID 127 (L): HA 4.230 4.230 3.962 0.268 RESID 127 (L): C 180.090 180.090 179.024 1.066 RESID 127 (L): CA 57.190 57.190 58.049 -0.859 RESID 127 (L): CB 41.890 41.890 41.683 0.207 RESID 127 (L): H 7.050 7.050 7.872 -0.822 RESID 128 (L): N 122.840 122.840 119.072 3.768 RESID 128 (L): HA 3.840 3.840 3.781 0.059 RESID 128 (L): C 179.900 179.900 179.150 0.750 RESID 128 (L): CA 58.340 58.340 57.910 0.430 RESID 128 (L): CB 41.980 41.980 41.484 0.496 RESID 128 (L): H 8.530 8.530 7.606 0.924 RESID 129 (L): N 119.210 119.210 118.980 0.230 RESID 129 (L): HA 3.820 3.820 3.872 -0.052 RESID 129 (L): C 180.680 180.680 179.652 1.028 RESID 129 (L): CA 58.370 58.370 58.006 0.364 RESID 129 (L): CB 40.870 40.870 41.597 -0.727 RESID 129 (L): H 8.300 8.300 7.712 0.588 RESID 130 (Q): N 121.110 121.110 120.117 0.993 RESID 130 (Q): HA 4.040 4.040 4.064 -0.024 RESID 130 (Q): C 177.160 177.160 177.801 -0.641 RESID 130 (Q): CA 58.580 58.580 58.238 0.342 RESID 130 (Q): CB 28.870 28.870 28.633 0.237 RESID 130 (Q): H 8.040 8.040 8.043 -0.003 RESID 131 (S): N 112.190 112.190 113.420 -1.230 RESID 131 (S): HA 4.370 4.370 4.468 -0.098 RESID 131 (S): C 171.790 171.790 173.358 -1.568 RESID 131 (S): CA 58.070 58.070 59.319 -1.248 RESID 131 (S): CB 63.830 63.830 63.635 0.195 RESID 131 (S): H 7.550 7.550 7.803 -0.253 RESID 132 (N): N 112.660 112.660 115.666 -3.006 RESID 132 (N): HA 4.180 4.180 4.356 -0.176 RESID 132 (N): C 173.080 173.080 174.251 -1.171 RESID 132 (N): CA 53.930 53.930 54.320 -0.390 RESID 132 (N): CB 36.330 36.330 36.764 -0.434 RESID 132 (N): H 7.640 7.640 7.784 -0.144 RESID 133 (Y): N 114.580 114.580 117.371 -2.791 RESID 133 (Y): HA 5.180 5.180 4.774 0.406 RESID 133 (Y): CA 54.800 54.800 56.037 -1.237 RESID 133 (Y): CB 38.990 38.990 37.511 1.479 RESID 133 (Y): H 8.300 8.300 8.231 0.069 RESID 134 (P): HA 4.020 4.020 4.142 -0.122 RESID 134 (P): CA 65.560 65.560 65.650 -0.090 RESID 134 (P): CB 31.810 31.810 31.983 -0.173 RESID 135 (Q): HA 3.860 3.860 4.113 -0.253 RESID 135 (Q): C 177.590 177.590 178.867 -1.277 RESID 135 (Q): CA 58.740 58.740 59.228 -0.488 RESID 135 (Q): CB 26.860 26.860 27.995 -1.135 RESID 136 (Y): N 119.770 119.770 119.348 0.422 RESID 136 (Y): HA 4.740 4.740 4.331 0.409 RESID 136 (Y): C 178.360 178.360 178.132 0.228 RESID 136 (Y): CA 57.800 57.800 60.682 -2.882 RESID 136 (Y): CB 37.610 37.610 37.895 -0.285 RESID 136 (Y): H 7.190 7.190 8.101 -0.911 RESID 137 (V): N 120.150 120.150 119.199 0.951 RESID 137 (V): HA 3.380 3.380 3.757 -0.377 RESID 137 (V): C 176.300 176.300 178.430 -2.130 RESID 137 (V): CA 65.840 65.840 66.634 -0.794 RESID 137 (V): CB 31.210 31.210 30.800 0.409 RESID 137 (V): H 7.090 7.090 7.606 -0.516 RESID 138 (V): N 116.790 116.790 120.196 -3.406 RESID 138 (V): HA 3.550 3.550 4.077 -0.527 RESID 138 (V): C 176.590 176.590 178.291 -1.701 RESID 138 (V): CA 66.890 66.890 67.540 -0.650 RESID 138 (V): CB 32.060 32.060 31.481 0.579 RESID 138 (V): H 7.040 7.040 8.076 -1.036 RESID 139 (S): N 110.510 110.510 115.331 -4.821 RESID 139 (S): HA 4.120 4.120 4.149 -0.029 RESID 139 (S): C 177.270 177.270 176.211 1.059 RESID 139 (S): CA 61.080 61.080 61.815 -0.735 RESID 139 (S): CB 62.600 62.600 63.007 -0.407 RESID 139 (S): H 7.810 7.810 7.867 -0.057 RESID 140 (R): N 122.490 122.490 121.080 1.410 RESID 140 (R): HA 4.060 4.060 4.175 -0.115 RESID 140 (R): C 177.250 177.250 178.949 -1.699 RESID 140 (R): CA 60.200 60.200 59.065 1.135 RESID 140 (R): CB 30.130 30.130 30.452 -0.322 RESID 140 (R): H 7.680 7.680 7.814 -0.134 RESID 141 (F): N 119.580 119.580 120.567 -0.987 RESID 141 (F): HA 3.860 3.860 4.421 -0.561 RESID 141 (F): C 177.660 177.660 176.484 1.176 RESID 141 (F): CA 61.640 61.640 60.879 0.761 RESID 141 (F): CB 40.070 40.070 39.086 0.984 RESID 141 (F): H 8.730 8.730 8.433 0.297 RESID 142 (E): N 112.170 112.170 116.569 -4.399 RESID 142 (E): HA 3.950 3.950 4.106 -0.156 RESID 142 (E): C 176.440 176.440 176.848 -0.408 RESID 142 (E): CA 56.150 56.150 57.251 -1.101 RESID 142 (E): CB 29.520 29.520 30.088 -0.568 RESID 142 (E): H 7.390 7.390 7.804 -0.414 RESID 143 (T): N 121.890 121.890 118.549 3.341 RESID 143 (T): HA 4.340 4.340 4.572 -0.232 RESID 143 (T): CA 61.900 61.900 60.525 1.375 RESID 143 (T): CB 69.700 69.700 68.409 1.291 RESID 143 (T): H 7.840 7.840 7.592 0.248 RESID 144 (P): HA 4.170 4.170 4.247 -0.077 RESID 144 (P): CA 63.510 63.510 63.941 -0.431 RESID 144 (P): CB 31.810 31.810 31.985 -0.175 RESID 145 (G): C 173.780 173.780 174.620 -0.840 RESID 145 (G): CA 44.870 44.870 44.966 -0.096 RESID 146 (I): N 120.790 120.790 121.146 -0.356 RESID 146 (I): HA 4.030 4.030 4.107 -0.077 RESID 146 (I): C 176.380 176.380 174.839 1.541 RESID 146 (I): CA 60.980 60.980 60.654 0.326 RESID 146 (I): CB 36.220 36.220 39.575 -3.355 RESID 146 (I): H 7.000 7.000 7.441 -0.441 RESID 147 (A): N 132.190 132.190 128.729 3.461 RESID 147 (A): HA 4.030 4.030 4.285 -0.255 RESID 147 (A): C 175.470 175.470 176.375 -0.905 RESID 147 (A): CA 53.420 53.420 52.631 0.789 RESID 147 (A): CB 20.470 20.470 19.670 0.800 RESID 147 (A): H 8.110 8.110 8.449 -0.339 RESID 148 (S): N 111.100 111.100 114.902 -3.802 RESID 148 (S): HA 4.940 4.940 4.793 0.147 RESID 148 (S): C 172.190 172.190 173.084 -0.894 RESID 148 (S): CA 55.480 55.480 57.489 -2.009 RESID 148 (S): CB 65.360 65.360 64.725 0.635 RESID 148 (S): H 8.150 8.150 8.274 -0.124 RESID 149 (S): N 113.180 113.180 116.877 -3.697 RESID 149 (S): HA 4.950 4.950 5.044 -0.094 RESID 149 (S): CA 56.010 56.010 54.663 1.347 RESID 149 (S): CB 62.720 62.720 64.545 -1.825 RESID 149 (S): H 7.840 7.840 8.195 -0.355 RESID 150 (P): HA 4.290 4.290 4.161 0.129 RESID 150 (P): CA 66.490 66.490 65.873 0.617 RESID 150 (P): CB 31.440 31.440 31.532 -0.092 RESID 151 (E): HA 4.090 4.090 4.244 -0.154 RESID 151 (E): C 179.370 179.370 179.302 0.068 RESID 151 (E): CA 59.680 59.680 59.515 0.165 RESID 151 (E): CB 29.890 29.890 28.909 0.981 RESID 152 (C): N 116.520 116.520 118.356 -1.836 RESID 152 (C): HA 4.240 4.240 3.781 0.459 RESID 152 (C): C 176.560 176.560 176.821 -0.261 RESID 152 (C): CA 65.170 65.170 63.814 1.356 RESID 152 (C): CB 28.360 28.360 27.155 1.205 RESID 152 (C): H 7.710 7.710 7.454 0.256 RESID 153 (M): N 118.160 118.160 119.169 -1.009 RESID 153 (M): HA 3.880 3.880 3.617 0.263 RESID 153 (M): C 177.380 177.380 178.242 -0.862 RESID 153 (M): CA 59.500 59.500 59.652 -0.152 RESID 153 (M): CB 32.780 32.780 32.117 0.663 RESID 153 (M): H 8.490 8.490 8.066 0.424 RESID 154 (E): N 119.660 119.660 119.675 -0.015 RESID 154 (E): HA 3.860 3.860 3.918 -0.058 RESID 154 (E): C 179.260 179.260 179.295 -0.035 RESID 154 (E): CA 59.880 59.880 59.392 0.488 RESID 154 (E): CB 29.780 29.780 29.482 0.298 RESID 154 (E): H 8.150 8.150 7.708 0.442 RESID 155 (L): N 121.910 121.910 120.021 1.889 RESID 155 (L): HA 4.050 4.050 3.965 0.085 RESID 155 (L): C 177.760 177.760 179.081 -1.321 RESID 155 (L): CA 57.790 57.790 57.737 0.053 RESID 155 (L): CB 41.380 41.380 41.661 -0.281 RESID 155 (L): H 7.580 7.580 7.660 -0.080 RESID 156 (Y): N 121.320 121.320 119.568 1.752 RESID 156 (Y): HA 3.710 3.710 3.845 -0.135 RESID 156 (Y): C 176.130 176.130 177.249 -1.119 RESID 156 (Y): CA 59.650 59.650 60.962 -1.312 RESID 156 (Y): CB 38.370 38.370 37.503 0.867 RESID 156 (Y): H 8.130 8.130 7.818 0.312 RESID 157 (M): N 117.770 117.770 119.615 -1.845 RESID 157 (M): HA 3.430 3.430 3.557 -0.127 RESID 157 (M): C 177.560 177.560 177.868 -0.308 RESID 157 (M): CA 59.590 59.590 59.738 -0.148 RESID 157 (M): CB 32.830 32.830 32.347 0.483 RESID 157 (M): H 8.320 8.320 7.919 0.401 RESID 158 (E): N 119.230 119.230 118.565 0.665 RESID 158 (E): HA 3.930 3.930 3.809 0.121 RESID 158 (E): C 178.310 178.310 178.694 -0.384 RESID 158 (E): CA 58.880 58.880 59.227 -0.347 RESID 158 (E): CB 28.660 28.660 29.322 -0.662 RESID 158 (E): H 7.560 7.560 7.803 -0.243 RESID 159 (A): N 122.050 122.050 122.206 -0.156 RESID 159 (A): HA 3.620 3.620 4.011 -0.391 RESID 159 (A): C 178.620 178.620 179.606 -0.986 RESID 159 (A): CA 55.600 55.600 55.022 0.578 RESID 159 (A): CB 19.130 19.130 18.204 0.926 RESID 159 (A): H 8.100 8.100 7.611 0.489 RESID 160 (L): N 116.480 116.480 118.466 -1.986 RESID 160 (L): HA 3.490 3.490 3.631 -0.141 RESID 160 (L): C 179.580 179.580 179.256 0.324 RESID 160 (L): CA 57.340 57.340 57.753 -0.413 RESID 160 (L): CB 42.070 42.070 41.230 0.840 RESID 160 (L): H 8.230 8.230 7.602 0.628 RESID 161 (Q): N 117.810 117.810 117.677 0.133 RESID 161 (Q): HA 3.370 3.370 3.749 -0.379 RESID 161 (Q): C 179.560 179.560 179.071 0.489 RESID 161 (Q): CA 59.160 59.160 58.949 0.211 RESID 161 (Q): CB 28.170 28.170 28.202 -0.032 RESID 161 (Q): H 7.700 7.700 7.756 -0.056 RESID 162 (R): N 118.560 118.560 119.571 -1.011 RESID 162 (R): HA 3.990 3.990 4.034 -0.044 RESID 162 (R): C 178.470 178.470 178.429 0.041 RESID 162 (R): CA 59.020 59.020 58.873 0.147 RESID 162 (R): CB 30.430 30.430 30.210 0.220 RESID 162 (R): H 8.040 8.040 7.669 0.371 RESID 163 (I): N 111.020 111.020 111.824 -0.804 RESID 163 (I): HA 4.430 4.430 4.342 0.088 RESID 163 (I): CA 61.110 61.110 60.740 0.370 RESID 163 (I): CB 37.590 37.590 36.700 0.890 RESID 163 (I): H 7.360 7.360 7.536 -0.176 RESID 164 (G): C 174.840 174.840 174.524 0.316 RESID 164 (G): CA 45.650 45.650 45.248 0.402 RESID 165 (R): N 124.060 124.060 120.768 3.292 RESID 165 (R): HA 4.500 4.500 4.404 0.096 RESID 165 (R): CA 54.740 54.740 54.780 -0.040 RESID 165 (R): CB 28.930 28.930 29.359 -0.429 RESID 165 (R): H 8.030 8.030 7.607 0.423 RESID 166 (H): HA 4.310 4.310 4.182 0.128 RESID 166 (H): CA 57.770 57.770 60.394 -2.624 RESID 166 (H): CB 31.680 31.680 30.067 1.613 RESID 167 (S): HA 4.240 4.240 4.101 0.139 RESID 167 (S): CA 61.260 61.260 61.933 -0.673 RESID 167 (S): CB 62.220 62.220 62.814 -0.594 RESID 168 (E): HA 3.990 3.990 4.098 -0.108 RESID 168 (E): CA 59.600 59.600 58.875 0.725 RESID 168 (E): CB 29.840 29.840 29.259 0.581 RESID 169 (A): HA 3.750 3.750 3.765 -0.015 RESID 169 (A): C 178.850 178.850 178.927 -0.077 RESID 169 (A): CA 55.080 55.080 55.327 -0.247 RESID 169 (A): CB 18.430 18.430 18.125 0.305 RESID 169 (A): H 7.630 7.630 7.358 0.272 RESID 170 (D): N 118.200 118.200 119.030 -0.830 RESID 170 (D): HA 4.360 4.360 4.256 0.104 RESID 170 (D): C 177.860 177.860 177.874 -0.014 RESID 170 (D): CA 56.720 56.720 57.645 -0.925 RESID 170 (D): CB 40.630 40.630 40.918 -0.288 RESID 170 (D): H 8.130 8.130 7.918 0.212 RESID 171 (A): N 122.450 122.450 122.324 0.126 RESID 171 (A): HA 4.090 4.090 4.068 0.022 RESID 171 (A): C 180.200 180.200 179.684 0.516 RESID 171 (A): CA 54.630 54.630 54.969 -0.339 RESID 171 (A): CB 17.960 17.960 18.678 -0.719 RESID 171 (A): H 7.520 7.520 7.560 -0.040 RESID 172 (V): N 119.580 119.580 118.526 1.054 RESID 172 (V): HA 3.710 3.710 3.869 -0.159 RESID 172 (V): CA 65.790 65.790 66.171 -0.381 RESID 172 (V): CB 31.480 31.480 30.822 0.658 RESID 172 (V): H 7.620 7.620 7.788 -0.168 RESID 173 (R): HA 3.800 3.800 3.951 -0.151 RESID 173 (R): CA 59.370 59.370 59.517 -0.147 RESID 173 (R): CB 29.730 29.730 29.891 -0.161 RESID 173 (R): H 8.090 8.090 7.903 0.187 RESID 174 (Q): HA 4.040 4.040 4.085 -0.045 RESID 174 (Q): CA 58.120 58.120 58.712 -0.592 RESID 174 (Q): CB 28.840 28.840 28.754 0.086 RESID 175 (N): HA 4.610 4.610 4.553 0.057 RESID 175 (N): CA 54.860 54.860 54.962 -0.102 RESID 175 (N): CB 38.810 38.810 38.926 -0.116 RESID 176 (L): HA 4.140 4.140 4.311 -0.171 RESID 176 (L): CA 56.680 56.680 55.139 1.542 RESID 176 (L): CB 42.410 42.410 41.989 0.421 N HA C CA CB H RESID 99 (V): ----- -0.265 ----- 0.982 -1.290 ----- RESID 100 (S): ----- 0.081 ----- -0.636 0.360 ----- RESID 101 (H): ----- -0.009 ----- 0.339 0.449 ----- RESID 102 (A): ----- 0.168 ----- -2.907 0.776 ----- RESID 103 (M): ----- 0.161 ----- -0.539 0.658 ----- RESID 104 (L): ----- -0.003 ----- 0.787 0.611 ----- RESID 105 (A): ----- 0.077 ----- 0.159 -0.456 ----- RESID 106 (T): ----- -0.007 -0.601 -0.270 0.225 ----- RESID 107 (R): 0.507 -0.055 0.119 -0.967 -0.048 0.383 RESID 108 (E): 4.143 -1.075 -1.070 -0.056 0.566 0.376 RESID 109 (Q): -1.417 -0.008 1.279 -0.299 -0.505 -0.277 RESID 110 (E): -0.807 -0.129 0.070 -0.050 0.222 0.117 RESID 111 (A): 0.935 -0.139 -0.028 -0.104 -1.465 0.108 RESID 112 (N): -0.786 0.187 -1.426 -1.849 -0.004 -0.124 RESID 113 (K): 1.598 -0.044 -0.760 -0.528 -0.347 -0.202 RESID 114 (D): -2.279 0.024 0.770 -0.618 -0.752 -0.945 RESID 115 (L): -0.237 -0.560 -1.260 1.442 -0.882 -0.024 RESID 116 (T): -4.715 -0.004 -0.325 0.290 0.638 0.060 RESID 117 (S): -1.826 0.121 ----- -1.778 -1.360 -0.349 RESID 118 (P): ----- -0.113 ----- -0.950 -0.157 ----- RESID 119 (D): ----- -0.105 ----- -0.231 1.039 ----- RESID 120 (A): ----- 0.103 0.453 -0.490 -0.444 ----- RESID 121 (Q): -1.934 -0.172 -1.899 -1.466 -2.449 -0.707 RESID 122 (A): -2.553 -0.484 -0.460 0.173 -0.339 0.003 RESID 123 (A): -3.987 -0.142 1.023 -0.065 -0.249 -0.084 RESID 124 (F): -1.700 0.554 -0.372 -2.737 -0.020 -0.714 RESID 125 (Y): 0.444 0.478 0.238 -4.472 -0.263 0.624 RESID 126 (K): -2.166 -0.053 0.184 0.445 0.432 0.761 RESID 127 (L): -0.529 0.268 1.066 -0.859 0.207 -0.822 RESID 128 (L): 3.768 0.059 0.750 0.430 0.496 0.924 RESID 129 (L): 0.230 -0.052 1.028 0.364 -0.727 0.588 RESID 130 (Q): 0.993 -0.024 -0.641 0.342 0.237 -0.003 RESID 131 (S): -1.230 -0.098 -1.568 -1.248 0.195 -0.253 RESID 132 (N): -3.006 -0.176 -1.171 -0.390 -0.434 -0.144 RESID 133 (Y): -2.791 0.406 ----- -1.237 1.479 0.069 RESID 134 (P): ----- -0.122 ----- -0.090 -0.173 ----- RESID 135 (Q): ----- -0.253 -1.277 -0.488 -1.135 ----- RESID 136 (Y): 0.422 0.409 0.228 -2.882 -0.285 -0.911 RESID 137 (V): 0.951 -0.377 -2.130 -0.794 0.409 -0.516 RESID 138 (V): -3.406 -0.527 -1.701 -0.650 0.579 -1.036 RESID 139 (S): -4.821 -0.029 1.059 -0.735 -0.407 -0.057 RESID 140 (R): 1.410 -0.115 -1.699 1.135 -0.322 -0.134 RESID 141 (F): -0.987 -0.561 1.176 0.761 0.984 0.297 RESID 142 (E): -4.399 -0.156 -0.408 -1.101 -0.568 -0.414 RESID 143 (T): 3.341 -0.232 ----- 1.375 1.291 0.248 RESID 144 (P): ----- -0.077 ----- -0.431 -0.175 ----- RESID 145 (G): ----- ----- -0.840 -0.096 ----- ----- RESID 146 (I): -0.356 -0.077 1.541 0.326 -3.355 -0.441 RESID 147 (A): 3.461 -0.255 -0.905 0.789 0.800 -0.339 RESID 148 (S): -3.802 0.147 -0.894 -2.009 0.635 -0.124 RESID 149 (S): -3.697 -0.094 ----- 1.347 -1.825 -0.355 RESID 150 (P): ----- 0.129 ----- 0.617 -0.092 ----- RESID 151 (E): ----- -0.154 0.068 0.165 0.981 ----- RESID 152 (C): -1.836 0.459 -0.261 1.356 1.205 0.256 RESID 153 (M): -1.009 0.263 -0.862 -0.152 0.663 0.424 RESID 154 (E): -0.015 -0.058 -0.035 0.488 0.298 0.442 RESID 155 (L): 1.889 0.085 -1.321 0.053 -0.281 -0.080 RESID 156 (Y): 1.752 -0.135 -1.119 -1.312 0.867 0.312 RESID 157 (M): -1.845 -0.127 -0.308 -0.148 0.483 0.401 RESID 158 (E): 0.665 0.121 -0.384 -0.347 -0.662 -0.243 RESID 159 (A): -0.156 -0.391 -0.986 0.578 0.926 0.489 RESID 160 (L): -1.986 -0.141 0.324 -0.413 0.840 0.628 RESID 161 (Q): 0.133 -0.379 0.489 0.211 -0.032 -0.056 RESID 162 (R): -1.011 -0.044 0.041 0.147 0.220 0.371 RESID 163 (I): -0.804 0.088 ----- 0.370 0.890 -0.176 RESID 164 (G): ----- ----- 0.316 0.402 ----- ----- RESID 165 (R): 3.292 0.096 ----- -0.040 -0.429 0.423 RESID 166 (H): ----- 0.128 ----- -2.624 1.613 ----- RESID 167 (S): ----- 0.139 ----- -0.673 -0.594 ----- RESID 168 (E): ----- -0.108 ----- 0.725 0.581 ----- RESID 169 (A): ----- -0.015 -0.077 -0.247 0.305 0.272 RESID 170 (D): -0.830 0.104 -0.014 -0.925 -0.288 0.212 RESID 171 (A): 0.126 0.022 0.516 -0.339 -0.719 -0.040 RESID 172 (V): 1.054 -0.159 ----- -0.381 0.658 -0.168 RESID 173 (R): ----- -0.151 ----- -0.147 -0.161 0.187 RESID 174 (Q): ----- -0.045 ----- -0.592 0.086 ----- RESID 175 (N): ----- 0.057 ----- -0.102 -0.116 ----- RESID 176 (L): ----- -0.171 ----- 1.542 0.421 ----- DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 52 Average Difference: 0.612 +/- 2.197 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 81 Average Difference: 0.040 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 52 Average Difference: 0.270 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 79 Average Difference: 0.294 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 77 Average Difference: -0.001 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 54 Average Difference: 0.014 +/- 0.441 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.457 -0.187 RESID 98 (A): CA 52.680 52.680 52.017 0.663 RESID 98 (A): CB 19.140 19.140 19.570 -0.430 RESID 99 (V): HA 4.090 4.090 4.254 -0.164 RESID 99 (V): CA 62.090 62.090 61.539 0.551 RESID 99 (V): CB 32.910 32.910 34.722 -1.812 RESID 100 (S): HA 4.440 4.440 4.528 -0.088 RESID 100 (S): CA 58.220 58.220 57.862 0.358 RESID 100 (S): CB 63.900 63.900 64.862 -0.962 RESID 101 (H): HA 4.320 4.320 4.343 -0.023 RESID 101 (H): CA 59.360 59.360 59.749 -0.389 RESID 101 (H): CB 30.560 30.560 30.079 0.481 RESID 102 (A): HA 4.290 4.290 4.068 0.222 RESID 102 (A): CA 52.270 52.270 54.943 -2.672 RESID 102 (A): CB 19.120 19.120 18.272 0.848 RESID 103 (M): HA 4.290 4.290 4.016 0.274 RESID 103 (M): CA 57.500 57.500 59.423 -1.923 RESID 103 (M): CB 32.270 32.270 32.502 -0.232 RESID 104 (L): HA 3.990 3.990 3.873 0.117 RESID 104 (L): CA 58.660 58.660 57.584 1.076 RESID 104 (L): CB 41.730 41.730 41.029 0.701 RESID 105 (A): HA 4.070 4.070 3.902 0.168 RESID 105 (A): CA 55.050 55.050 54.833 0.217 RESID 105 (A): CB 17.860 17.860 18.232 -0.372 RESID 106 (T): HA 3.870 3.870 4.116 -0.246 RESID 106 (T): C 176.470 176.470 176.893 -0.423 RESID 106 (T): CA 66.390 66.390 66.368 0.022 RESID 106 (T): CB 68.680 68.680 68.433 0.247 RESID 107 (R): N 120.110 120.110 119.614 0.496 RESID 107 (R): HA 4.000 4.000 4.051 -0.051 RESID 107 (R): C 178.780 178.780 178.669 0.111 RESID 107 (R): CA 57.640 57.640 58.608 -0.968 RESID 107 (R): CB 29.310 29.310 29.358 -0.048 RESID 107 (R): H 8.110 8.110 7.713 0.397 RESID 108 (E): N 124.150 124.150 120.278 3.872 RESID 108 (E): HA 2.170 2.170 3.228 -1.058 RESID 108 (E): C 177.220 177.220 178.632 -1.412 RESID 108 (E): CA 59.130 59.130 59.306 -0.176 RESID 108 (E): CB 29.670 29.670 29.198 0.472 RESID 108 (E): H 8.330 8.330 8.011 0.319 RESID 109 (Q): N 117.750 117.750 118.224 -0.474 RESID 109 (Q): HA 3.860 3.860 3.857 0.003 RESID 109 (Q): C 179.570 179.570 178.593 0.977 RESID 109 (Q): CA 58.840 58.840 59.010 -0.170 RESID 109 (Q): CB 28.060 28.060 28.562 -0.502 RESID 109 (Q): H 7.670 7.670 7.915 -0.245 RESID 110 (E): N 118.560 118.560 119.722 -1.162 RESID 110 (E): HA 3.790 3.790 3.918 -0.128 RESID 110 (E): C 178.860 178.860 178.765 0.095 RESID 110 (E): CA 59.060 59.060 59.167 -0.107 RESID 110 (E): CB 29.560 29.560 29.346 0.214 RESID 110 (E): H 7.820 7.820 7.706 0.114 RESID 111 (A): N 122.870 122.870 122.011 0.859 RESID 111 (A): HA 3.780 3.780 3.888 -0.108 RESID 111 (A): C 179.250 179.250 179.045 0.205 RESID 111 (A): CA 54.770 54.770 54.830 -0.060 RESID 111 (A): CB 16.870 16.870 18.257 -1.387 RESID 111 (A): H 7.740 7.740 7.644 0.096 RESID 112 (N): N 114.500 114.500 115.540 -1.040 RESID 112 (N): HA 4.530 4.530 4.332 0.198 RESID 112 (N): C 176.280 176.280 177.250 -0.970 RESID 112 (N): CA 53.360 53.360 55.368 -2.008 RESID 112 (N): CB 37.970 37.970 38.011 -0.041 RESID 112 (N): H 7.910 7.910 7.941 -0.031 RESID 113 (K): N 120.590 120.590 118.471 2.119 RESID 113 (K): HA 4.020 4.020 4.048 -0.028 RESID 113 (K): C 176.340 176.340 176.966 -0.626 RESID 113 (K): CA 58.090 58.090 58.461 -0.371 RESID 113 (K): CB 32.620 32.620 33.160 -0.540 RESID 113 (K): H 7.500 7.500 7.720 -0.220 RESID 114 (D): N 116.100 116.100 117.737 -1.637 RESID 114 (D): HA 4.840 4.840 4.780 0.060 RESID 114 (D): C 176.000 176.000 175.241 0.759 RESID 114 (D): CA 52.600 52.600 53.471 -0.871 RESID 114 (D): CB 40.470 40.470 41.590 -1.120 RESID 114 (D): H 6.850 6.850 7.848 -0.998 RESID 115 (L): N 123.860 123.860 123.838 0.022 RESID 115 (L): HA 4.070 4.070 4.585 -0.515 RESID 115 (L): C 176.310 176.310 177.286 -0.976 RESID 115 (L): CA 57.060 57.060 55.792 1.268 RESID 115 (L): CB 41.640 41.640 42.075 -0.435 RESID 115 (L): H 8.430 8.430 8.625 -0.195 RESID 116 (T): N 103.540 103.540 108.105 -4.565 RESID 116 (T): HA 4.350 4.350 4.284 0.066 RESID 116 (T): C 174.280 174.280 174.935 -0.655 RESID 116 (T): CA 61.720 61.720 62.419 -0.699 RESID 116 (T): CB 69.100 69.100 68.727 0.373 RESID 116 (T): H 7.910 7.910 7.801 0.109 RESID 117 (S): N 116.860 116.860 117.568 -0.708 RESID 117 (S): HA 5.080 5.080 4.976 0.104 RESID 117 (S): CA 52.970 52.970 54.199 -1.229 RESID 117 (S): CB 63.040 63.040 63.776 -0.736 RESID 117 (S): H 7.230 7.230 7.530 -0.300 RESID 118 (P): HA 4.090 4.090 4.171 -0.081 RESID 118 (P): CA 64.550 64.550 65.521 -0.971 RESID 118 (P): CB 31.750 31.750 31.938 -0.188 RESID 119 (D): HA 4.220 4.220 4.318 -0.098 RESID 119 (D): CA 56.940 56.940 57.460 -0.520 RESID 119 (D): CB 40.060 40.060 40.325 -0.265 RESID 120 (A): HA 4.040 4.040 3.916 0.124 RESID 120 (A): C 180.430 180.430 179.912 0.518 RESID 120 (A): CA 54.430 54.430 55.029 -0.599 RESID 120 (A): CB 18.050 18.050 18.585 -0.536 RESID 121 (Q): N 116.200 116.200 118.011 -1.811 RESID 121 (Q): HA 3.850 3.850 4.011 -0.161 RESID 121 (Q): C 176.830 176.830 178.722 -1.892 RESID 121 (Q): CA 56.780 56.780 58.229 -1.449 RESID 121 (Q): CB 25.600 25.600 28.020 -2.420 RESID 121 (Q): H 7.220 7.220 7.898 -0.678 RESID 122 (A): N 120.300 120.300 122.879 -2.579 RESID 122 (A): HA 3.850 3.850 4.332 -0.482 RESID 122 (A): C 179.170 179.170 179.617 -0.447 RESID 122 (A): CA 55.420 55.420 55.251 0.169 RESID 122 (A): CB 18.050 18.050 18.383 -0.333 RESID 122 (A): H 8.430 8.430 8.314 0.116 RESID 123 (A): N 117.590 117.590 121.570 -3.980 RESID 123 (A): HA 3.980 3.980 4.120 -0.140 RESID 123 (A): C 180.410 180.410 179.366 1.044 RESID 123 (A): CA 54.970 54.970 55.035 -0.065 RESID 123 (A): CB 18.030 18.030 18.274 -0.244 RESID 123 (A): H 7.630 7.630 7.744 -0.114 RESID 124 (F): N 118.510 118.510 120.223 -1.713 RESID 124 (F): HA 4.630 4.630 4.058 0.572 RESID 124 (F): C 176.900 176.900 177.283 -0.383 RESID 124 (F): CA 57.840 57.840 60.727 -2.886 RESID 124 (F): CB 38.720 38.720 38.757 -0.037 RESID 124 (F): H 7.100 7.100 7.831 -0.731 RESID 125 (Y): N 118.670 118.670 118.188 0.482 RESID 125 (Y): HA 4.250 4.250 3.794 0.456 RESID 125 (Y): C 178.370 178.370 178.135 0.235 RESID 125 (Y): CA 57.920 57.920 62.401 -4.481 RESID 125 (Y): CB 37.580 37.580 37.859 -0.279 RESID 125 (Y): H 9.030 9.030 8.442 0.588 RESID 126 (K): N 117.050 117.050 119.254 -2.204 RESID 126 (K): HA 3.870 3.870 3.928 -0.058 RESID 126 (K): C 179.030 179.030 178.852 0.178 RESID 126 (K): CA 60.560 60.560 60.138 0.422 RESID 126 (K): CB 32.770 32.770 32.349 0.421 RESID 126 (K): H 8.630 8.630 7.870 0.760 RESID 127 (L): N 119.510 119.510 119.926 -0.416 RESID 127 (L): HA 4.230 4.230 3.949 0.281 RESID 127 (L): C 180.090 180.090 179.028 1.062 RESID 127 (L): CA 57.190 57.190 58.030 -0.840 RESID 127 (L): CB 41.890 41.890 41.643 0.247 RESID 127 (L): H 7.050 7.050 7.847 -0.797 RESID 128 (L): N 122.840 122.840 119.058 3.782 RESID 128 (L): HA 3.840 3.840 3.753 0.087 RESID 128 (L): C 179.900 179.900 179.121 0.779 RESID 128 (L): CA 58.340 58.340 57.894 0.446 RESID 128 (L): CB 41.980 41.980 41.459 0.521 RESID 128 (L): H 8.530 8.530 7.602 0.928 RESID 129 (L): N 119.210 119.210 118.794 0.416 RESID 129 (L): HA 3.820 3.820 3.863 -0.043 RESID 129 (L): C 180.680 180.680 179.483 1.197 RESID 129 (L): CA 58.370 58.370 58.200 0.169 RESID 129 (L): CB 40.870 40.870 41.535 -0.665 RESID 129 (L): H 8.300 8.300 7.776 0.524 RESID 130 (Q): N 121.110 121.110 118.643 2.467 RESID 130 (Q): HA 4.040 4.040 4.023 0.017 RESID 130 (Q): C 177.160 177.160 178.235 -1.075 RESID 130 (Q): CA 58.580 58.580 58.639 -0.059 RESID 130 (Q): CB 28.870 28.870 28.745 0.125 RESID 130 (Q): H 8.040 8.040 7.980 0.060 RESID 131 (S): N 112.190 112.190 112.232 -0.042 RESID 131 (S): HA 4.370 4.370 4.581 -0.211 RESID 131 (S): C 171.790 171.790 174.397 -2.607 RESID 131 (S): CA 58.070 58.070 59.035 -0.965 RESID 131 (S): CB 63.830 63.830 63.575 0.255 RESID 131 (S): H 7.550 7.550 7.931 -0.382 RESID 132 (N): N 112.660 112.660 118.535 -5.875 RESID 132 (N): HA 4.180 4.180 4.267 -0.087 RESID 132 (N): C 173.080 173.080 173.599 -0.519 RESID 132 (N): CA 53.930 53.930 54.536 -0.606 RESID 132 (N): CB 36.330 36.330 36.325 0.005 RESID 132 (N): H 7.640 7.640 7.872 -0.232 RESID 133 (Y): N 114.580 114.580 118.269 -3.689 RESID 133 (Y): HA 5.180 5.180 4.767 0.413 RESID 133 (Y): CA 54.800 54.800 55.694 -0.894 RESID 133 (Y): CB 38.990 38.990 37.624 1.366 RESID 133 (Y): H 8.300 8.300 8.292 0.008 RESID 134 (P): HA 4.020 4.020 4.134 -0.114 RESID 134 (P): CA 65.560 65.560 65.745 -0.185 RESID 134 (P): CB 31.810 31.810 31.957 -0.147 RESID 135 (Q): HA 3.860 3.860 4.108 -0.248 RESID 135 (Q): C 177.590 177.590 178.456 -0.866 RESID 135 (Q): CA 58.740 58.740 59.402 -0.662 RESID 135 (Q): CB 26.860 26.860 28.450 -1.590 RESID 136 (Y): N 119.770 119.770 119.055 0.715 RESID 136 (Y): HA 4.740 4.740 4.304 0.436 RESID 136 (Y): C 178.360 178.360 178.384 -0.024 RESID 136 (Y): CA 57.800 57.800 60.646 -2.846 RESID 136 (Y): CB 37.610 37.610 38.078 -0.468 RESID 136 (Y): H 7.190 7.190 8.140 -0.950 RESID 137 (V): N 120.150 120.150 119.345 0.805 RESID 137 (V): HA 3.380 3.380 3.795 -0.415 RESID 137 (V): C 176.300 176.300 178.462 -2.162 RESID 137 (V): CA 65.840 65.840 66.585 -0.745 RESID 137 (V): CB 31.210 31.210 30.801 0.409 RESID 137 (V): H 7.090 7.090 7.641 -0.551 RESID 138 (V): N 116.790 116.790 120.299 -3.509 RESID 138 (V): HA 3.550 3.550 4.173 -0.623 RESID 138 (V): C 176.590 176.590 178.531 -1.941 RESID 138 (V): CA 66.890 66.890 66.869 0.021 RESID 138 (V): CB 32.060 32.060 30.689 1.371 RESID 138 (V): H 7.040 7.040 8.149 -1.109 RESID 139 (S): N 110.510 110.510 115.454 -4.944 RESID 139 (S): HA 4.120 4.120 4.198 -0.078 RESID 139 (S): C 177.270 177.270 176.590 0.680 RESID 139 (S): CA 61.080 61.080 61.713 -0.633 RESID 139 (S): CB 62.600 62.600 63.001 -0.401 RESID 139 (S): H 7.810 7.810 7.939 -0.129 RESID 140 (R): N 122.490 122.490 120.699 1.791 RESID 140 (R): HA 4.060 4.060 4.166 -0.106 RESID 140 (R): C 177.250 177.250 179.129 -1.879 RESID 140 (R): CA 60.200 60.200 59.217 0.983 RESID 140 (R): CB 30.130 30.130 30.274 -0.144 RESID 140 (R): H 7.680 7.680 7.780 -0.100 RESID 141 (F): N 119.580 119.580 120.552 -0.972 RESID 141 (F): HA 3.860 3.860 4.433 -0.573 RESID 141 (F): C 177.660 177.660 176.511 1.149 RESID 141 (F): CA 61.640 61.640 60.901 0.739 RESID 141 (F): CB 40.070 40.070 39.108 0.962 RESID 141 (F): H 8.730 8.730 8.455 0.275 RESID 142 (E): N 112.170 112.170 116.498 -4.328 RESID 142 (E): HA 3.950 3.950 4.109 -0.159 RESID 142 (E): C 176.440 176.440 176.989 -0.549 RESID 142 (E): CA 56.150 56.150 57.273 -1.123 RESID 142 (E): CB 29.520 29.520 30.186 -0.666 RESID 142 (E): H 7.390 7.390 7.822 -0.432 RESID 143 (T): N 121.890 121.890 118.347 3.543 RESID 143 (T): HA 4.340 4.340 4.606 -0.266 RESID 143 (T): CA 61.900 61.900 60.397 1.503 RESID 143 (T): CB 69.700 69.700 68.227 1.473 RESID 143 (T): H 7.840 7.840 7.629 0.211 RESID 144 (P): HA 4.170 4.170 4.252 -0.082 RESID 144 (P): CA 63.510 63.510 64.081 -0.571 RESID 144 (P): CB 31.810 31.810 31.855 -0.045 RESID 145 (G): C 173.780 173.780 174.602 -0.822 RESID 145 (G): CA 44.870 44.870 44.948 -0.078 RESID 146 (I): N 120.790 120.790 121.225 -0.435 RESID 146 (I): HA 4.030 4.030 4.090 -0.060 RESID 146 (I): C 176.380 176.380 174.902 1.478 RESID 146 (I): CA 60.980 60.980 60.648 0.332 RESID 146 (I): CB 36.220 36.220 39.429 -3.209 RESID 146 (I): H 7.000 7.000 7.429 -0.429 RESID 147 (A): N 132.190 132.190 129.059 3.131 RESID 147 (A): HA 4.030 4.030 4.243 -0.213 RESID 147 (A): C 175.470 175.470 176.375 -0.905 RESID 147 (A): CA 53.420 53.420 52.733 0.687 RESID 147 (A): CB 20.470 20.470 19.599 0.871 RESID 147 (A): H 8.110 8.110 8.367 -0.257 RESID 148 (S): N 111.100 111.100 114.416 -3.316 RESID 148 (S): HA 4.940 4.940 4.804 0.136 RESID 148 (S): C 172.190 172.190 173.060 -0.870 RESID 148 (S): CA 55.480 55.480 57.568 -2.088 RESID 148 (S): CB 65.360 65.360 64.647 0.713 RESID 148 (S): H 8.150 8.150 8.224 -0.074 RESID 149 (S): N 113.180 113.180 116.884 -3.704 RESID 149 (S): HA 4.950 4.950 5.043 -0.093 RESID 149 (S): CA 56.010 56.010 54.422 1.588 RESID 149 (S): CB 62.720 62.720 64.632 -1.912 RESID 149 (S): H 7.840 7.840 8.139 -0.299 RESID 150 (P): HA 4.290 4.290 4.140 0.150 RESID 150 (P): CA 66.490 66.490 66.078 0.412 RESID 150 (P): CB 31.440 31.440 31.794 -0.354 RESID 151 (E): HA 4.090 4.090 4.032 0.058 RESID 151 (E): C 179.370 179.370 178.959 0.411 RESID 151 (E): CA 59.680 59.680 59.443 0.237 RESID 151 (E): CB 29.890 29.890 29.278 0.612 RESID 152 (C): N 116.520 116.520 117.818 -1.298 RESID 152 (C): HA 4.240 4.240 3.808 0.432 RESID 152 (C): C 176.560 176.560 176.894 -0.334 RESID 152 (C): CA 65.170 65.170 63.956 1.214 RESID 152 (C): CB 28.360 28.360 27.091 1.269 RESID 152 (C): H 7.710 7.710 7.460 0.250 RESID 153 (M): N 118.160 118.160 119.226 -1.066 RESID 153 (M): HA 3.880 3.880 3.653 0.227 RESID 153 (M): C 177.380 177.380 178.146 -0.766 RESID 153 (M): CA 59.500 59.500 59.759 -0.259 RESID 153 (M): CB 32.780 32.780 32.210 0.570 RESID 153 (M): H 8.490 8.490 8.114 0.376 RESID 154 (E): N 119.660 119.660 119.692 -0.032 RESID 154 (E): HA 3.860 3.860 3.956 -0.096 RESID 154 (E): C 179.260 179.260 179.331 -0.071 RESID 154 (E): CA 59.880 59.880 59.414 0.466 RESID 154 (E): CB 29.780 29.780 29.503 0.277 RESID 154 (E): H 8.150 8.150 7.739 0.411 RESID 155 (L): N 121.910 121.910 120.043 1.867 RESID 155 (L): HA 4.050 4.050 3.972 0.078 RESID 155 (L): C 177.760 177.760 179.042 -1.282 RESID 155 (L): CA 57.790 57.790 57.782 0.008 RESID 155 (L): CB 41.380 41.380 41.672 -0.292 RESID 155 (L): H 7.580 7.580 7.656 -0.076 RESID 156 (Y): N 121.320 121.320 119.547 1.773 RESID 156 (Y): HA 3.710 3.710 3.867 -0.157 RESID 156 (Y): C 176.130 176.130 177.260 -1.130 RESID 156 (Y): CA 59.650 59.650 61.040 -1.390 RESID 156 (Y): CB 38.370 38.370 37.548 0.821 RESID 156 (Y): H 8.130 8.130 7.845 0.285 RESID 157 (M): N 117.770 117.770 119.661 -1.891 RESID 157 (M): HA 3.430 3.430 3.576 -0.146 RESID 157 (M): C 177.560 177.560 177.871 -0.311 RESID 157 (M): CA 59.590 59.590 59.767 -0.177 RESID 157 (M): CB 32.830 32.830 32.383 0.447 RESID 157 (M): H 8.320 8.320 7.885 0.435 RESID 158 (E): N 119.230 119.230 118.590 0.640 RESID 158 (E): HA 3.930 3.930 3.836 0.094 RESID 158 (E): C 178.310 178.310 178.738 -0.428 RESID 158 (E): CA 58.880 58.880 59.246 -0.366 RESID 158 (E): CB 28.660 28.660 29.348 -0.688 RESID 158 (E): H 7.560 7.560 7.831 -0.271 RESID 159 (A): N 122.050 122.050 122.238 -0.188 RESID 159 (A): HA 3.620 3.620 4.033 -0.413 RESID 159 (A): C 178.620 178.620 179.619 -0.999 RESID 159 (A): CA 55.600 55.600 55.046 0.554 RESID 159 (A): CB 19.130 19.130 18.217 0.913 RESID 159 (A): H 8.100 8.100 7.647 0.453 RESID 160 (L): N 116.480 116.480 118.564 -2.084 RESID 160 (L): HA 3.490 3.490 3.675 -0.185 RESID 160 (L): C 179.580 179.580 179.332 0.248 RESID 160 (L): CA 57.340 57.340 57.799 -0.459 RESID 160 (L): CB 42.070 42.070 41.260 0.810 RESID 160 (L): H 8.230 8.230 7.624 0.606 RESID 161 (Q): N 117.810 117.810 117.757 0.053 RESID 161 (Q): HA 3.370 3.370 3.930 -0.560 RESID 161 (Q): C 179.560 179.560 179.163 0.397 RESID 161 (Q): CA 59.160 59.160 59.054 0.106 RESID 161 (Q): CB 28.170 28.170 28.254 -0.084 RESID 161 (Q): H 7.700 7.700 7.808 -0.108 RESID 162 (R): N 118.560 118.560 119.673 -1.113 RESID 162 (R): HA 3.990 3.990 4.071 -0.081 RESID 162 (R): C 178.470 178.470 178.484 -0.014 RESID 162 (R): CA 59.020 59.020 58.925 0.095 RESID 162 (R): CB 30.430 30.430 30.246 0.184 RESID 162 (R): H 8.040 8.040 7.717 0.323 RESID 163 (I): N 111.020 111.020 111.763 -0.743 RESID 163 (I): HA 4.430 4.430 4.370 0.060 RESID 163 (I): CA 61.110 61.110 60.623 0.487 RESID 163 (I): CB 37.590 37.590 36.929 0.661 RESID 163 (I): H 7.360 7.360 7.574 -0.214 RESID 164 (G): C 174.840 174.840 174.724 0.116 RESID 164 (G): CA 45.650 45.650 45.514 0.136 RESID 165 (R): N 124.060 124.060 121.094 2.966 RESID 165 (R): HA 4.500 4.500 4.538 -0.038 RESID 165 (R): CA 54.740 54.740 54.747 -0.007 RESID 165 (R): CB 28.930 28.930 29.072 -0.142 RESID 165 (R): H 8.030 8.030 7.862 0.168 RESID 166 (H): HA 4.310 4.310 4.288 0.022 RESID 166 (H): CA 57.770 57.770 60.512 -2.742 RESID 166 (H): CB 31.680 31.680 30.220 1.460 RESID 167 (S): HA 4.240 4.240 4.128 0.112 RESID 167 (S): CA 61.260 61.260 62.486 -1.226 RESID 167 (S): CB 62.220 62.220 62.434 -0.214 RESID 168 (E): HA 3.990 3.990 4.024 -0.034 RESID 168 (E): CA 59.600 59.600 59.151 0.449 RESID 168 (E): CB 29.840 29.840 29.287 0.553 RESID 169 (A): HA 3.750 3.750 3.734 0.016 RESID 169 (A): C 178.850 178.850 178.838 0.012 RESID 169 (A): CA 55.080 55.080 55.280 -0.200 RESID 169 (A): CB 18.430 18.430 18.040 0.390 RESID 169 (A): H 7.630 7.630 7.300 0.330 RESID 170 (D): N 118.200 118.200 118.931 -0.731 RESID 170 (D): HA 4.360 4.360 4.132 0.228 RESID 170 (D): C 177.860 177.860 177.817 0.043 RESID 170 (D): CA 56.720 56.720 57.534 -0.814 RESID 170 (D): CB 40.630 40.630 40.802 -0.172 RESID 170 (D): H 8.130 8.130 7.695 0.435 RESID 171 (A): N 122.450 122.450 122.257 0.193 RESID 171 (A): HA 4.090 4.090 4.063 0.027 RESID 171 (A): C 180.200 180.200 179.698 0.502 RESID 171 (A): CA 54.630 54.630 54.946 -0.316 RESID 171 (A): CB 17.960 17.960 18.672 -0.712 RESID 171 (A): H 7.520 7.520 7.534 -0.014 RESID 172 (V): N 119.580 119.580 118.250 1.330 RESID 172 (V): HA 3.710 3.710 3.622 0.088 RESID 172 (V): CA 65.790 65.790 66.589 -0.799 RESID 172 (V): CB 31.480 31.480 30.834 0.646 RESID 172 (V): H 7.620 7.620 7.732 -0.112 RESID 173 (R): HA 3.800 3.800 3.905 -0.105 RESID 173 (R): CA 59.370 59.370 60.154 -0.784 RESID 173 (R): CB 29.730 29.730 29.848 -0.118 RESID 173 (R): H 8.090 8.090 7.936 0.154 RESID 174 (Q): HA 4.040 4.040 4.019 0.021 RESID 174 (Q): CA 58.120 58.120 59.036 -0.916 RESID 174 (Q): CB 28.840 28.840 28.442 0.398 RESID 175 (N): HA 4.610 4.610 4.589 0.021 RESID 175 (N): CA 54.860 54.860 56.043 -1.183 RESID 175 (N): CB 38.810 38.810 38.334 0.476 RESID 176 (L): HA 4.140 4.140 4.081 0.059 RESID 176 (L): CA 56.680 56.680 57.396 -0.716 RESID 176 (L): CB 42.410 42.410 41.966 0.444 N HA C CA CB H RESID 99 (V): ----- -0.164 ----- 0.551 -1.812 ----- RESID 100 (S): ----- -0.088 ----- 0.358 -0.962 ----- RESID 101 (H): ----- -0.023 ----- -0.389 0.481 ----- RESID 102 (A): ----- 0.222 ----- -2.672 0.848 ----- RESID 103 (M): ----- 0.274 ----- -1.923 -0.232 ----- RESID 104 (L): ----- 0.117 ----- 1.076 0.701 ----- RESID 105 (A): ----- 0.168 ----- 0.217 -0.372 ----- RESID 106 (T): ----- -0.246 -0.423 0.022 0.247 ----- RESID 107 (R): 0.496 -0.051 0.111 -0.968 -0.048 0.397 RESID 108 (E): 3.872 -1.058 -1.412 -0.176 0.472 0.319 RESID 109 (Q): -0.474 0.003 0.977 -0.170 -0.502 -0.245 RESID 110 (E): -1.162 -0.128 0.095 -0.107 0.214 0.114 RESID 111 (A): 0.859 -0.108 0.205 -0.060 -1.387 0.096 RESID 112 (N): -1.040 0.198 -0.970 -2.008 -0.041 -0.031 RESID 113 (K): 2.119 -0.028 -0.626 -0.371 -0.540 -0.220 RESID 114 (D): -1.637 0.060 0.759 -0.871 -1.120 -0.998 RESID 115 (L): 0.022 -0.515 -0.976 1.268 -0.435 -0.195 RESID 116 (T): -4.565 0.066 -0.655 -0.699 0.373 0.109 RESID 117 (S): -0.708 0.104 ----- -1.229 -0.736 -0.300 RESID 118 (P): ----- -0.081 ----- -0.971 -0.188 ----- RESID 119 (D): ----- -0.098 ----- -0.520 -0.265 ----- RESID 120 (A): ----- 0.124 0.518 -0.599 -0.536 ----- RESID 121 (Q): -1.811 -0.161 -1.892 -1.449 -2.420 -0.678 RESID 122 (A): -2.579 -0.482 -0.447 0.169 -0.333 0.116 RESID 123 (A): -3.980 -0.140 1.044 -0.065 -0.244 -0.114 RESID 124 (F): -1.713 0.572 -0.383 -2.886 -0.037 -0.731 RESID 125 (Y): 0.482 0.456 0.235 -4.481 -0.279 0.588 RESID 126 (K): -2.204 -0.058 0.178 0.422 0.421 0.760 RESID 127 (L): -0.416 0.281 1.062 -0.840 0.247 -0.797 RESID 128 (L): 3.782 0.087 0.779 0.446 0.521 0.928 RESID 129 (L): 0.416 -0.043 1.197 0.169 -0.665 0.524 RESID 130 (Q): 2.467 0.017 -1.075 -0.059 0.125 0.060 RESID 131 (S): -0.042 -0.211 -2.607 -0.965 0.255 -0.382 RESID 132 (N): -5.875 -0.087 -0.519 -0.606 0.005 -0.232 RESID 133 (Y): -3.689 0.413 ----- -0.894 1.366 0.008 RESID 134 (P): ----- -0.114 ----- -0.185 -0.147 ----- RESID 135 (Q): ----- -0.248 -0.866 -0.662 -1.590 ----- RESID 136 (Y): 0.715 0.436 -0.024 -2.846 -0.468 -0.950 RESID 137 (V): 0.805 -0.415 -2.162 -0.745 0.409 -0.551 RESID 138 (V): -3.509 -0.623 -1.941 0.021 1.371 -1.109 RESID 139 (S): -4.944 -0.078 0.680 -0.633 -0.401 -0.129 RESID 140 (R): 1.791 -0.106 -1.879 0.983 -0.144 -0.100 RESID 141 (F): -0.972 -0.573 1.149 0.739 0.962 0.275 RESID 142 (E): -4.328 -0.159 -0.549 -1.123 -0.666 -0.432 RESID 143 (T): 3.543 -0.266 ----- 1.503 1.473 0.211 RESID 144 (P): ----- -0.082 ----- -0.571 -0.045 ----- RESID 145 (G): ----- ----- -0.822 -0.078 ----- ----- RESID 146 (I): -0.435 -0.060 1.478 0.332 -3.209 -0.429 RESID 147 (A): 3.131 -0.213 -0.905 0.687 0.871 -0.257 RESID 148 (S): -3.316 0.136 -0.870 -2.088 0.713 -0.074 RESID 149 (S): -3.704 -0.093 ----- 1.588 -1.912 -0.299 RESID 150 (P): ----- 0.150 ----- 0.412 -0.354 ----- RESID 151 (E): ----- 0.058 0.411 0.237 0.612 ----- RESID 152 (C): -1.298 0.432 -0.334 1.214 1.269 0.250 RESID 153 (M): -1.066 0.227 -0.766 -0.259 0.570 0.376 RESID 154 (E): -0.032 -0.096 -0.071 0.466 0.277 0.411 RESID 155 (L): 1.867 0.078 -1.282 0.008 -0.292 -0.076 RESID 156 (Y): 1.773 -0.157 -1.130 -1.390 0.821 0.285 RESID 157 (M): -1.891 -0.146 -0.311 -0.177 0.447 0.435 RESID 158 (E): 0.640 0.094 -0.428 -0.366 -0.688 -0.271 RESID 159 (A): -0.188 -0.413 -0.999 0.554 0.913 0.453 RESID 160 (L): -2.084 -0.185 0.248 -0.459 0.810 0.606 RESID 161 (Q): 0.053 -0.560 0.397 0.106 -0.084 -0.108 RESID 162 (R): -1.113 -0.081 -0.014 0.095 0.184 0.323 RESID 163 (I): -0.743 0.060 ----- 0.487 0.661 -0.214 RESID 164 (G): ----- ----- 0.116 0.136 ----- ----- RESID 165 (R): 2.966 -0.038 ----- -0.007 -0.142 0.168 RESID 166 (H): ----- 0.022 ----- -2.742 1.460 ----- RESID 167 (S): ----- 0.112 ----- -1.226 -0.214 ----- RESID 168 (E): ----- -0.034 ----- 0.449 0.553 ----- RESID 169 (A): ----- 0.016 0.012 -0.200 0.390 0.330 RESID 170 (D): -0.731 0.228 0.043 -0.814 -0.172 0.435 RESID 171 (A): 0.193 0.027 0.502 -0.316 -0.712 -0.014 RESID 172 (V): 1.330 0.088 ----- -0.799 0.646 -0.112 RESID 173 (R): ----- -0.105 ----- -0.784 -0.118 0.154 RESID 174 (Q): ----- 0.021 ----- -0.916 0.398 ----- RESID 175 (N): ----- 0.021 ----- -1.183 0.476 ----- RESID 176 (L): ----- 0.059 ----- -0.716 0.444 ----- DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 52 Average Difference: 0.556 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 81 Average Difference: 0.037 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 52 Average Difference: 0.291 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 79 Average Difference: 0.404 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 77 Average Difference: 0.025 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 54 Average Difference: 0.024 +/- 0.442 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.495 -0.225 RESID 98 (A): CA 52.680 52.680 51.837 0.843 RESID 98 (A): CB 19.140 19.140 19.746 -0.606 RESID 99 (V): HA 4.090 4.090 4.223 -0.133 RESID 99 (V): CA 62.090 62.090 62.042 0.048 RESID 99 (V): CB 32.910 32.910 33.475 -0.565 RESID 100 (S): HA 4.440 4.440 4.826 -0.386 RESID 100 (S): CA 58.220 58.220 57.311 0.909 RESID 100 (S): CB 63.900 63.900 65.411 -1.511 RESID 101 (H): HA 4.320 4.320 4.297 0.023 RESID 101 (H): CA 59.360 59.360 58.580 0.780 RESID 101 (H): CB 30.560 30.560 28.879 1.681 RESID 102 (A): HA 4.290 4.290 3.863 0.427 RESID 102 (A): CA 52.270 52.270 54.340 -2.070 RESID 102 (A): CB 19.120 19.120 17.610 1.510 RESID 103 (M): HA 4.290 4.290 4.034 0.256 RESID 103 (M): CA 57.500 57.500 59.094 -1.594 RESID 103 (M): CB 32.270 32.270 32.513 -0.243 RESID 104 (L): HA 3.990 3.990 3.899 0.091 RESID 104 (L): CA 58.660 58.660 57.517 1.143 RESID 104 (L): CB 41.730 41.730 41.239 0.491 RESID 105 (A): HA 4.070 4.070 3.912 0.158 RESID 105 (A): CA 55.050 55.050 55.249 -0.199 RESID 105 (A): CB 17.860 17.860 18.012 -0.152 RESID 106 (T): HA 3.870 3.870 3.917 -0.047 RESID 106 (T): C 176.470 176.470 176.729 -0.259 RESID 106 (T): CA 66.390 66.390 66.920 -0.530 RESID 106 (T): CB 68.680 68.680 68.459 0.221 RESID 107 (R): N 120.110 120.110 119.786 0.324 RESID 107 (R): HA 4.000 4.000 4.023 -0.023 RESID 107 (R): C 178.780 178.780 178.583 0.197 RESID 107 (R): CA 57.640 57.640 58.493 -0.853 RESID 107 (R): CB 29.310 29.310 29.409 -0.099 RESID 107 (R): H 8.110 8.110 7.748 0.362 RESID 108 (E): N 124.150 124.150 120.224 3.926 RESID 108 (E): HA 2.170 2.170 3.217 -1.047 RESID 108 (E): C 177.220 177.220 178.417 -1.197 RESID 108 (E): CA 59.130 59.130 59.331 -0.201 RESID 108 (E): CB 29.670 29.670 29.159 0.511 RESID 108 (E): H 8.330 8.330 7.982 0.348 RESID 109 (Q): N 117.750 117.750 119.149 -1.399 RESID 109 (Q): HA 3.860 3.860 3.866 -0.006 RESID 109 (Q): C 179.570 179.570 178.295 1.275 RESID 109 (Q): CA 58.840 58.840 59.108 -0.268 RESID 109 (Q): CB 28.060 28.060 28.560 -0.500 RESID 109 (Q): H 7.670 7.670 7.887 -0.217 RESID 110 (E): N 118.560 118.560 119.449 -0.889 RESID 110 (E): HA 3.790 3.790 3.906 -0.116 RESID 110 (E): C 178.860 178.860 178.788 0.072 RESID 110 (E): CA 59.060 59.060 59.104 -0.044 RESID 110 (E): CB 29.560 29.560 29.347 0.213 RESID 110 (E): H 7.820 7.820 7.690 0.130 RESID 111 (A): N 122.870 122.870 121.768 1.102 RESID 111 (A): HA 3.780 3.780 3.990 -0.210 RESID 111 (A): C 179.250 179.250 179.125 0.125 RESID 111 (A): CA 54.770 54.770 54.728 0.042 RESID 111 (A): CB 16.870 16.870 18.322 -1.452 RESID 111 (A): H 7.740 7.740 7.684 0.056 RESID 112 (N): N 114.500 114.500 115.419 -0.919 RESID 112 (N): HA 4.530 4.530 4.330 0.200 RESID 112 (N): C 176.280 176.280 177.274 -0.994 RESID 112 (N): CA 53.360 53.360 55.416 -2.056 RESID 112 (N): CB 37.970 37.970 38.182 -0.212 RESID 112 (N): H 7.910 7.910 7.900 0.010 RESID 113 (K): N 120.590 120.590 118.280 2.310 RESID 113 (K): HA 4.020 4.020 4.040 -0.020 RESID 113 (K): C 176.340 176.340 176.986 -0.646 RESID 113 (K): CA 58.090 58.090 58.494 -0.404 RESID 113 (K): CB 32.620 32.620 33.121 -0.501 RESID 113 (K): H 7.500 7.500 7.684 -0.184 RESID 114 (D): N 116.100 116.100 117.834 -1.734 RESID 114 (D): HA 4.840 4.840 4.788 0.052 RESID 114 (D): C 176.000 176.000 175.211 0.789 RESID 114 (D): CA 52.600 52.600 53.475 -0.875 RESID 114 (D): CB 40.470 40.470 41.524 -1.054 RESID 114 (D): H 6.850 6.850 7.854 -1.004 RESID 115 (L): N 123.860 123.860 123.864 -0.004 RESID 115 (L): HA 4.070 4.070 4.586 -0.516 RESID 115 (L): C 176.310 176.310 177.286 -0.976 RESID 115 (L): CA 57.060 57.060 55.798 1.262 RESID 115 (L): CB 41.640 41.640 42.118 -0.478 RESID 115 (L): H 8.430 8.430 8.645 -0.215 RESID 116 (T): N 103.540 103.540 108.057 -4.517 RESID 116 (T): HA 4.350 4.350 4.285 0.065 RESID 116 (T): C 174.280 174.280 174.895 -0.615 RESID 116 (T): CA 61.720 61.720 62.440 -0.720 RESID 116 (T): CB 69.100 69.100 68.708 0.392 RESID 116 (T): H 7.910 7.910 7.791 0.119 RESID 117 (S): N 116.860 116.860 117.751 -0.891 RESID 117 (S): HA 5.080 5.080 4.890 0.190 RESID 117 (S): CA 52.970 52.970 54.558 -1.588 RESID 117 (S): CB 63.040 63.040 63.848 -0.808 RESID 117 (S): H 7.230 7.230 7.535 -0.305 RESID 118 (P): HA 4.090 4.090 4.207 -0.117 RESID 118 (P): CA 64.550 64.550 65.222 -0.672 RESID 118 (P): CB 31.750 31.750 31.897 -0.147 RESID 119 (D): HA 4.220 4.220 4.315 -0.095 RESID 119 (D): CA 56.940 56.940 57.499 -0.559 RESID 119 (D): CB 40.060 40.060 39.863 0.197 RESID 120 (A): HA 4.040 4.040 3.914 0.126 RESID 120 (A): C 180.430 180.430 179.725 0.705 RESID 120 (A): CA 54.430 54.430 55.080 -0.650 RESID 120 (A): CB 18.050 18.050 18.530 -0.480 RESID 121 (Q): N 116.200 116.200 117.990 -1.790 RESID 121 (Q): HA 3.850 3.850 4.012 -0.162 RESID 121 (Q): C 176.830 176.830 178.715 -1.885 RESID 121 (Q): CA 56.780 56.780 58.213 -1.433 RESID 121 (Q): CB 25.600 25.600 28.010 -2.410 RESID 121 (Q): H 7.220 7.220 7.921 -0.701 RESID 122 (A): N 120.300 120.300 122.921 -2.621 RESID 122 (A): HA 3.850 3.850 4.353 -0.503 RESID 122 (A): C 179.170 179.170 179.654 -0.484 RESID 122 (A): CA 55.420 55.420 55.238 0.182 RESID 122 (A): CB 18.050 18.050 18.396 -0.346 RESID 122 (A): H 8.430 8.430 8.318 0.112 RESID 123 (A): N 117.590 117.590 121.576 -3.986 RESID 123 (A): HA 3.980 3.980 4.127 -0.147 RESID 123 (A): C 180.410 180.410 179.364 1.046 RESID 123 (A): CA 54.970 54.970 55.029 -0.058 RESID 123 (A): CB 18.030 18.030 18.280 -0.250 RESID 123 (A): H 7.630 7.630 7.747 -0.117 RESID 124 (F): N 118.510 118.510 120.259 -1.749 RESID 124 (F): HA 4.630 4.630 4.061 0.569 RESID 124 (F): C 176.900 176.900 177.295 -0.395 RESID 124 (F): CA 57.840 57.840 60.764 -2.924 RESID 124 (F): CB 38.720 38.720 38.758 -0.038 RESID 124 (F): H 7.100 7.100 7.848 -0.748 RESID 125 (Y): N 118.670 118.670 118.157 0.513 RESID 125 (Y): HA 4.250 4.250 3.802 0.448 RESID 125 (Y): C 178.370 178.370 178.147 0.223 RESID 125 (Y): CA 57.920 57.920 62.399 -4.479 RESID 125 (Y): CB 37.580 37.580 37.863 -0.283 RESID 125 (Y): H 9.030 9.030 8.422 0.608 RESID 126 (K): N 117.050 117.050 119.245 -2.195 RESID 126 (K): HA 3.870 3.870 3.936 -0.066 RESID 126 (K): C 179.030 179.030 178.878 0.152 RESID 126 (K): CA 60.560 60.560 60.142 0.417 RESID 126 (K): CB 32.770 32.770 32.352 0.418 RESID 126 (K): H 8.630 8.630 7.834 0.796 RESID 127 (L): N 119.510 119.510 119.991 -0.481 RESID 127 (L): HA 4.230 4.230 4.039 0.191 RESID 127 (L): C 180.090 180.090 179.405 0.685 RESID 127 (L): CA 57.190 57.190 57.840 -0.650 RESID 127 (L): CB 41.890 41.890 41.769 0.121 RESID 127 (L): H 7.050 7.050 7.911 -0.861 RESID 128 (L): N 122.840 122.840 118.990 3.850 RESID 128 (L): HA 3.840 3.840 3.692 0.148 RESID 128 (L): C 179.900 179.900 179.169 0.731 RESID 128 (L): CA 58.340 58.340 57.934 0.406 RESID 128 (L): CB 41.980 41.980 41.514 0.466 RESID 128 (L): H 8.530 8.530 7.700 0.830 RESID 129 (L): N 119.210 119.210 119.042 0.168 RESID 129 (L): HA 3.820 3.820 3.897 -0.077 RESID 129 (L): C 180.680 180.680 179.638 1.042 RESID 129 (L): CA 58.370 58.370 58.108 0.262 RESID 129 (L): CB 40.870 40.870 41.651 -0.781 RESID 129 (L): H 8.300 8.300 7.725 0.575 RESID 130 (Q): N 121.110 121.110 119.213 1.897 RESID 130 (Q): HA 4.040 4.040 4.034 0.006 RESID 130 (Q): C 177.160 177.160 178.053 -0.893 RESID 130 (Q): CA 58.580 58.580 58.641 -0.061 RESID 130 (Q): CB 28.870 28.870 28.767 0.103 RESID 130 (Q): H 8.040 8.040 8.077 -0.037 RESID 131 (S): N 112.190 112.190 113.136 -0.946 RESID 131 (S): HA 4.370 4.370 4.573 -0.203 RESID 131 (S): C 171.790 171.790 173.851 -2.061 RESID 131 (S): CA 58.070 58.070 58.700 -0.630 RESID 131 (S): CB 63.830 63.830 63.307 0.523 RESID 131 (S): H 7.550 7.550 7.917 -0.367 RESID 132 (N): N 112.660 112.660 118.699 -6.039 RESID 132 (N): HA 4.180 4.180 4.277 -0.097 RESID 132 (N): C 173.080 173.080 173.553 -0.473 RESID 132 (N): CA 53.930 53.930 54.672 -0.742 RESID 132 (N): CB 36.330 36.330 36.628 -0.298 RESID 132 (N): H 7.640 7.640 7.925 -0.285 RESID 133 (Y): N 114.580 114.580 119.002 -4.422 RESID 133 (Y): HA 5.180 5.180 4.958 0.222 RESID 133 (Y): CA 54.800 54.800 55.760 -0.960 RESID 133 (Y): CB 38.990 38.990 38.138 0.852 RESID 133 (Y): H 8.300 8.300 8.392 -0.092 RESID 134 (P): HA 4.020 4.020 4.153 -0.133 RESID 134 (P): CA 65.560 65.560 65.875 -0.315 RESID 134 (P): CB 31.810 31.810 31.789 0.021 RESID 135 (Q): HA 3.860 3.860 4.093 -0.233 RESID 135 (Q): C 177.590 177.590 178.500 -0.910 RESID 135 (Q): CA 58.740 58.740 58.892 -0.152 RESID 135 (Q): CB 26.860 26.860 27.319 -0.459 RESID 136 (Y): N 119.770 119.770 120.095 -0.325 RESID 136 (Y): HA 4.740 4.740 4.323 0.417 RESID 136 (Y): C 178.360 178.360 178.223 0.137 RESID 136 (Y): CA 57.800 57.800 62.008 -4.208 RESID 136 (Y): CB 37.610 37.610 38.334 -0.724 RESID 136 (Y): H 7.190 7.190 8.015 -0.825 RESID 137 (V): N 120.150 120.150 119.451 0.699 RESID 137 (V): HA 3.380 3.380 3.759 -0.379 RESID 137 (V): C 176.300 176.300 178.072 -1.772 RESID 137 (V): CA 65.840 65.840 67.364 -1.524 RESID 137 (V): CB 31.210 31.210 31.285 -0.075 RESID 137 (V): H 7.090 7.090 7.691 -0.601 RESID 138 (V): N 116.790 116.790 119.744 -2.954 RESID 138 (V): HA 3.550 3.550 4.035 -0.485 RESID 138 (V): C 176.590 176.590 178.214 -1.624 RESID 138 (V): CA 66.890 66.890 66.531 0.359 RESID 138 (V): CB 32.060 32.060 30.848 1.212 RESID 138 (V): H 7.040 7.040 8.028 -0.988 RESID 139 (S): N 110.510 110.510 115.341 -4.831 RESID 139 (S): HA 4.120 4.120 4.145 -0.025 RESID 139 (S): C 177.270 177.270 176.194 1.076 RESID 139 (S): CA 61.080 61.080 61.540 -0.460 RESID 139 (S): CB 62.600 62.600 63.018 -0.418 RESID 139 (S): H 7.810 7.810 7.900 -0.090 RESID 140 (R): N 122.490 122.490 121.196 1.294 RESID 140 (R): HA 4.060 4.060 4.173 -0.113 RESID 140 (R): C 177.250 177.250 178.615 -1.365 RESID 140 (R): CA 60.200 60.200 59.040 1.160 RESID 140 (R): CB 30.130 30.130 30.529 -0.400 RESID 140 (R): H 7.680 7.680 7.771 -0.091 RESID 141 (F): N 119.580 119.580 120.453 -0.873 RESID 141 (F): HA 3.860 3.860 4.394 -0.534 RESID 141 (F): C 177.660 177.660 176.501 1.159 RESID 141 (F): CA 61.640 61.640 60.873 0.767 RESID 141 (F): CB 40.070 40.070 39.021 1.049 RESID 141 (F): H 8.730 8.730 8.395 0.335 RESID 142 (E): N 112.170 112.170 116.508 -4.338 RESID 142 (E): HA 3.950 3.950 4.137 -0.187 RESID 142 (E): C 176.440 176.440 177.028 -0.588 RESID 142 (E): CA 56.150 56.150 57.306 -1.157 RESID 142 (E): CB 29.520 29.520 30.181 -0.661 RESID 142 (E): H 7.390 7.390 7.800 -0.410 RESID 143 (T): N 121.890 121.890 118.296 3.594 RESID 143 (T): HA 4.340 4.340 4.628 -0.288 RESID 143 (T): CA 61.900 61.900 60.539 1.361 RESID 143 (T): CB 69.700 69.700 68.462 1.238 RESID 143 (T): H 7.840 7.840 7.628 0.212 RESID 144 (P): HA 4.170 4.170 4.268 -0.098 RESID 144 (P): CA 63.510 63.510 64.051 -0.541 RESID 144 (P): CB 31.810 31.810 31.837 -0.027 RESID 145 (G): C 173.780 173.780 174.620 -0.840 RESID 145 (G): CA 44.870 44.870 44.961 -0.091 RESID 146 (I): N 120.790 120.790 121.259 -0.469 RESID 146 (I): HA 4.030 4.030 4.090 -0.060 RESID 146 (I): C 176.380 176.380 174.889 1.491 RESID 146 (I): CA 60.980 60.980 60.691 0.289 RESID 146 (I): CB 36.220 36.220 39.403 -3.183 RESID 146 (I): H 7.000 7.000 7.424 -0.424 RESID 147 (A): N 132.190 132.190 128.997 3.193 RESID 147 (A): HA 4.030 4.030 4.258 -0.228 RESID 147 (A): C 175.470 175.470 176.358 -0.888 RESID 147 (A): CA 53.420 53.420 52.706 0.714 RESID 147 (A): CB 20.470 20.470 19.624 0.846 RESID 147 (A): H 8.110 8.110 8.370 -0.260 RESID 148 (S): N 111.100 111.100 115.136 -4.036 RESID 148 (S): HA 4.940 4.940 4.762 0.178 RESID 148 (S): C 172.190 172.190 172.907 -0.717 RESID 148 (S): CA 55.480 55.480 57.507 -2.027 RESID 148 (S): CB 65.360 65.360 64.830 0.530 RESID 148 (S): H 8.150 8.150 8.181 -0.031 RESID 149 (S): N 113.180 113.180 117.098 -3.918 RESID 149 (S): HA 4.950 4.950 4.985 -0.035 RESID 149 (S): CA 56.010 56.010 55.130 0.880 RESID 149 (S): CB 62.720 62.720 64.403 -1.683 RESID 149 (S): H 7.840 7.840 7.809 0.031 RESID 150 (P): HA 4.290 4.290 4.100 0.190 RESID 150 (P): CA 66.490 66.490 66.123 0.367 RESID 150 (P): CB 31.440 31.440 31.714 -0.274 RESID 151 (E): HA 4.090 4.090 4.234 -0.144 RESID 151 (E): C 179.370 179.370 179.050 0.320 RESID 151 (E): CA 59.680 59.680 59.360 0.320 RESID 151 (E): CB 29.890 29.890 29.337 0.553 RESID 152 (C): N 116.520 116.520 117.795 -1.275 RESID 152 (C): HA 4.240 4.240 3.843 0.397 RESID 152 (C): C 176.560 176.560 176.930 -0.370 RESID 152 (C): CA 65.170 65.170 63.521 1.649 RESID 152 (C): CB 28.360 28.360 27.165 1.195 RESID 152 (C): H 7.710 7.710 7.708 0.002 RESID 153 (M): N 118.160 118.160 119.225 -1.065 RESID 153 (M): HA 3.880 3.880 3.734 0.146 RESID 153 (M): C 177.380 177.380 178.148 -0.768 RESID 153 (M): CA 59.500 59.500 59.791 -0.291 RESID 153 (M): CB 32.780 32.780 32.250 0.530 RESID 153 (M): H 8.490 8.490 8.134 0.356 RESID 154 (E): N 119.660 119.660 119.666 -0.006 RESID 154 (E): HA 3.860 3.860 3.954 -0.094 RESID 154 (E): C 179.260 179.260 179.345 -0.085 RESID 154 (E): CA 59.880 59.880 59.395 0.485 RESID 154 (E): CB 29.780 29.780 29.502 0.278 RESID 154 (E): H 8.150 8.150 7.733 0.417 RESID 155 (L): N 121.910 121.910 120.255 1.655 RESID 155 (L): HA 4.050 4.050 4.238 -0.188 RESID 155 (L): C 177.760 177.760 179.233 -1.473 RESID 155 (L): CA 57.790 57.790 57.608 0.183 RESID 155 (L): CB 41.380 41.380 41.703 -0.323 RESID 155 (L): H 7.580 7.580 7.663 -0.083 RESID 156 (Y): N 121.320 121.320 119.546 1.774 RESID 156 (Y): HA 3.710 3.710 3.880 -0.170 RESID 156 (Y): C 176.130 176.130 177.301 -1.171 RESID 156 (Y): CA 59.650 59.650 60.534 -0.884 RESID 156 (Y): CB 38.370 38.370 37.403 0.967 RESID 156 (Y): H 8.130 8.130 7.818 0.312 RESID 157 (M): N 117.770 117.770 119.536 -1.766 RESID 157 (M): HA 3.430 3.430 3.537 -0.107 RESID 157 (M): C 177.560 177.560 177.910 -0.350 RESID 157 (M): CA 59.590 59.590 59.738 -0.148 RESID 157 (M): CB 32.830 32.830 32.332 0.498 RESID 157 (M): H 8.320 8.320 7.878 0.442 RESID 158 (E): N 119.230 119.230 119.063 0.167 RESID 158 (E): HA 3.930 3.930 3.926 0.004 RESID 158 (E): C 178.310 178.310 178.968 -0.658 RESID 158 (E): CA 58.880 58.880 59.292 -0.412 RESID 158 (E): CB 28.660 28.660 29.446 -0.786 RESID 158 (E): H 7.560 7.560 7.736 -0.176 RESID 159 (A): N 122.050 122.050 122.203 -0.153 RESID 159 (A): HA 3.620 3.620 4.058 -0.438 RESID 159 (A): C 178.620 178.620 179.685 -1.065 RESID 159 (A): CA 55.600 55.600 55.054 0.546 RESID 159 (A): CB 19.130 19.130 18.262 0.868 RESID 159 (A): H 8.100 8.100 7.694 0.406 RESID 160 (L): N 116.480 116.480 118.635 -2.155 RESID 160 (L): HA 3.490 3.490 3.703 -0.213 RESID 160 (L): C 179.580 179.580 179.335 0.245 RESID 160 (L): CA 57.340 57.340 57.873 -0.533 RESID 160 (L): CB 42.070 42.070 41.296 0.774 RESID 160 (L): H 8.230 8.230 7.725 0.505 RESID 161 (Q): N 117.810 117.810 117.667 0.143 RESID 161 (Q): HA 3.370 3.370 3.883 -0.513 RESID 161 (Q): C 179.560 179.560 179.005 0.555 RESID 161 (Q): CA 59.160 59.160 59.087 0.073 RESID 161 (Q): CB 28.170 28.170 28.400 -0.230 RESID 161 (Q): H 7.700 7.700 7.846 -0.146 RESID 162 (R): N 118.560 118.560 119.734 -1.174 RESID 162 (R): HA 3.990 3.990 4.077 -0.087 RESID 162 (R): C 178.470 178.470 178.475 -0.005 RESID 162 (R): CA 59.020 59.020 58.951 0.069 RESID 162 (R): CB 30.430 30.430 30.263 0.167 RESID 162 (R): H 8.040 8.040 7.769 0.271 RESID 163 (I): N 111.020 111.020 111.970 -0.950 RESID 163 (I): HA 4.430 4.430 4.352 0.078 RESID 163 (I): CA 61.110 61.110 60.736 0.374 RESID 163 (I): CB 37.590 37.590 37.104 0.486 RESID 163 (I): H 7.360 7.360 7.627 -0.267 RESID 164 (G): C 174.840 174.840 174.802 0.038 RESID 164 (G): CA 45.650 45.650 45.392 0.258 RESID 165 (R): N 124.060 124.060 121.120 2.940 RESID 165 (R): HA 4.500 4.500 4.485 0.015 RESID 165 (R): CA 54.740 54.740 54.473 0.267 RESID 165 (R): CB 28.930 28.930 29.681 -0.751 RESID 165 (R): H 8.030 8.030 7.843 0.187 RESID 166 (H): HA 4.310 4.310 4.213 0.097 RESID 166 (H): CA 57.770 57.770 59.690 -1.919 RESID 166 (H): CB 31.680 31.680 30.095 1.585 RESID 167 (S): HA 4.240 4.240 3.965 0.275 RESID 167 (S): CA 61.260 61.260 61.534 -0.274 RESID 167 (S): CB 62.220 62.220 62.697 -0.477 RESID 168 (E): HA 3.990 3.990 4.031 -0.041 RESID 168 (E): CA 59.600 59.600 58.988 0.612 RESID 168 (E): CB 29.840 29.840 29.248 0.592 RESID 169 (A): HA 3.750 3.750 3.693 0.057 RESID 169 (A): C 178.850 178.850 179.079 -0.229 RESID 169 (A): CA 55.080 55.080 55.416 -0.336 RESID 169 (A): CB 18.430 18.430 18.028 0.402 RESID 169 (A): H 7.630 7.630 7.468 0.162 RESID 170 (D): N 118.200 118.200 119.044 -0.844 RESID 170 (D): HA 4.360 4.360 4.155 0.205 RESID 170 (D): C 177.860 177.860 178.270 -0.410 RESID 170 (D): CA 56.720 56.720 57.160 -0.440 RESID 170 (D): CB 40.630 40.630 40.166 0.464 RESID 170 (D): H 8.130 8.130 7.725 0.405 RESID 171 (A): N 122.450 122.450 123.135 -0.685 RESID 171 (A): HA 4.090 4.090 4.034 0.056 RESID 171 (A): C 180.200 180.200 179.589 0.611 RESID 171 (A): CA 54.630 54.630 54.919 -0.289 RESID 171 (A): CB 17.960 17.960 18.656 -0.696 RESID 171 (A): H 7.520 7.520 7.534 -0.014 RESID 172 (V): N 119.580 119.580 118.896 0.684 RESID 172 (V): HA 3.710 3.710 3.624 0.086 RESID 172 (V): CA 65.790 65.790 66.683 -0.893 RESID 172 (V): CB 31.480 31.480 30.607 0.873 RESID 172 (V): H 7.620 7.620 7.721 -0.101 RESID 173 (R): HA 3.800 3.800 3.887 -0.087 RESID 173 (R): CA 59.370 59.370 59.907 -0.537 RESID 173 (R): CB 29.730 29.730 30.108 -0.378 RESID 173 (R): H 8.090 8.090 7.929 0.161 RESID 174 (Q): HA 4.040 4.040 3.976 0.064 RESID 174 (Q): CA 58.120 58.120 59.069 -0.949 RESID 174 (Q): CB 28.840 28.840 28.438 0.402 RESID 175 (N): HA 4.610 4.610 4.676 -0.066 RESID 175 (N): CA 54.860 54.860 56.309 -1.450 RESID 175 (N): CB 38.810 38.810 38.765 0.045 RESID 176 (L): HA 4.140 4.140 4.101 0.039 RESID 176 (L): CA 56.680 56.680 57.180 -0.500 RESID 176 (L): CB 42.410 42.410 42.175 0.235 N HA C CA CB H RESID 99 (V): ----- -0.133 ----- 0.048 -0.565 ----- RESID 100 (S): ----- -0.386 ----- 0.909 -1.511 ----- RESID 101 (H): ----- 0.023 ----- 0.780 1.681 ----- RESID 102 (A): ----- 0.427 ----- -2.070 1.510 ----- RESID 103 (M): ----- 0.256 ----- -1.594 -0.243 ----- RESID 104 (L): ----- 0.091 ----- 1.143 0.491 ----- RESID 105 (A): ----- 0.158 ----- -0.199 -0.152 ----- RESID 106 (T): ----- -0.047 -0.259 -0.530 0.221 ----- RESID 107 (R): 0.324 -0.023 0.197 -0.853 -0.099 0.362 RESID 108 (E): 3.926 -1.047 -1.197 -0.201 0.511 0.348 RESID 109 (Q): -1.399 -0.006 1.275 -0.268 -0.500 -0.217 RESID 110 (E): -0.889 -0.116 0.072 -0.044 0.213 0.130 RESID 111 (A): 1.102 -0.210 0.125 0.042 -1.452 0.056 RESID 112 (N): -0.919 0.200 -0.994 -2.056 -0.212 0.010 RESID 113 (K): 2.310 -0.020 -0.646 -0.404 -0.501 -0.184 RESID 114 (D): -1.734 0.052 0.789 -0.875 -1.054 -1.004 RESID 115 (L): -0.004 -0.516 -0.976 1.262 -0.478 -0.215 RESID 116 (T): -4.517 0.065 -0.615 -0.720 0.392 0.119 RESID 117 (S): -0.891 0.190 ----- -1.588 -0.808 -0.305 RESID 118 (P): ----- -0.117 ----- -0.672 -0.147 ----- RESID 119 (D): ----- -0.095 ----- -0.559 0.197 ----- RESID 120 (A): ----- 0.126 0.705 -0.650 -0.480 ----- RESID 121 (Q): -1.790 -0.162 -1.885 -1.433 -2.410 -0.701 RESID 122 (A): -2.621 -0.503 -0.484 0.182 -0.346 0.112 RESID 123 (A): -3.986 -0.147 1.046 -0.058 -0.250 -0.117 RESID 124 (F): -1.749 0.569 -0.395 -2.924 -0.038 -0.748 RESID 125 (Y): 0.513 0.448 0.223 -4.479 -0.283 0.608 RESID 126 (K): -2.195 -0.066 0.152 0.417 0.418 0.796 RESID 127 (L): -0.481 0.191 0.685 -0.650 0.121 -0.861 RESID 128 (L): 3.850 0.148 0.731 0.406 0.466 0.830 RESID 129 (L): 0.168 -0.077 1.042 0.262 -0.781 0.575 RESID 130 (Q): 1.897 0.006 -0.893 -0.061 0.103 -0.037 RESID 131 (S): -0.946 -0.203 -2.061 -0.630 0.523 -0.367 RESID 132 (N): -6.039 -0.097 -0.473 -0.742 -0.298 -0.285 RESID 133 (Y): -4.422 0.222 ----- -0.960 0.852 -0.092 RESID 134 (P): ----- -0.133 ----- -0.315 0.021 ----- RESID 135 (Q): ----- -0.233 -0.910 -0.152 -0.459 ----- RESID 136 (Y): -0.325 0.417 0.137 -4.208 -0.724 -0.825 RESID 137 (V): 0.699 -0.379 -1.772 -1.524 -0.075 -0.601 RESID 138 (V): -2.954 -0.485 -1.624 0.359 1.212 -0.988 RESID 139 (S): -4.831 -0.025 1.076 -0.460 -0.418 -0.090 RESID 140 (R): 1.294 -0.113 -1.365 1.160 -0.400 -0.091 RESID 141 (F): -0.873 -0.534 1.159 0.767 1.049 0.335 RESID 142 (E): -4.338 -0.187 -0.588 -1.157 -0.661 -0.410 RESID 143 (T): 3.594 -0.288 ----- 1.361 1.238 0.212 RESID 144 (P): ----- -0.098 ----- -0.541 -0.027 ----- RESID 145 (G): ----- ----- -0.840 -0.091 ----- ----- RESID 146 (I): -0.469 -0.060 1.491 0.289 -3.183 -0.424 RESID 147 (A): 3.193 -0.228 -0.888 0.714 0.846 -0.260 RESID 148 (S): -4.036 0.178 -0.717 -2.027 0.530 -0.031 RESID 149 (S): -3.918 -0.035 ----- 0.880 -1.683 0.031 RESID 150 (P): ----- 0.190 ----- 0.367 -0.274 ----- RESID 151 (E): ----- -0.144 0.320 0.320 0.553 ----- RESID 152 (C): -1.275 0.397 -0.370 1.649 1.195 0.002 RESID 153 (M): -1.065 0.146 -0.768 -0.291 0.530 0.356 RESID 154 (E): -0.006 -0.094 -0.085 0.485 0.278 0.417 RESID 155 (L): 1.655 -0.188 -1.473 0.183 -0.323 -0.083 RESID 156 (Y): 1.774 -0.170 -1.171 -0.884 0.967 0.312 RESID 157 (M): -1.766 -0.107 -0.350 -0.148 0.498 0.442 RESID 158 (E): 0.167 0.004 -0.658 -0.412 -0.786 -0.176 RESID 159 (A): -0.153 -0.438 -1.065 0.546 0.868 0.406 RESID 160 (L): -2.155 -0.213 0.245 -0.533 0.774 0.505 RESID 161 (Q): 0.143 -0.513 0.555 0.073 -0.230 -0.146 RESID 162 (R): -1.174 -0.087 -0.005 0.069 0.167 0.271 RESID 163 (I): -0.950 0.078 ----- 0.374 0.486 -0.267 RESID 164 (G): ----- ----- 0.038 0.258 ----- ----- RESID 165 (R): 2.940 0.015 ----- 0.267 -0.751 0.187 RESID 166 (H): ----- 0.097 ----- -1.919 1.585 ----- RESID 167 (S): ----- 0.275 ----- -0.274 -0.477 ----- RESID 168 (E): ----- -0.041 ----- 0.612 0.592 ----- RESID 169 (A): ----- 0.057 -0.229 -0.336 0.402 0.162 RESID 170 (D): -0.844 0.205 -0.410 -0.440 0.464 0.405 RESID 171 (A): -0.685 0.056 0.611 -0.289 -0.696 -0.014 RESID 172 (V): 0.684 0.086 ----- -0.893 0.873 -0.101 RESID 173 (R): ----- -0.087 ----- -0.537 -0.378 0.161 RESID 174 (Q): ----- 0.064 ----- -0.949 0.402 ----- RESID 175 (N): ----- -0.066 ----- -1.450 0.045 ----- RESID 176 (L): ----- 0.039 ----- -0.500 0.235 ----- DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 52 Average Difference: 0.695 +/- 2.311 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 81 Average Difference: 0.043 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 52 Average Difference: 0.259 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 79 Average Difference: 0.361 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 77 Average Difference: 0.016 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 54 Average Difference: 0.028 +/- 0.426 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.371 -0.101 RESID 98 (A): CA 52.680 52.680 51.881 0.799 RESID 98 (A): CB 19.140 19.140 19.703 -0.563 RESID 99 (V): HA 4.090 4.090 4.107 -0.017 RESID 99 (V): CA 62.090 62.090 61.904 0.186 RESID 99 (V): CB 32.910 32.910 33.431 -0.520 RESID 100 (S): HA 4.440 4.440 4.570 -0.130 RESID 100 (S): CA 58.220 58.220 56.217 2.003 RESID 100 (S): CB 63.900 63.900 64.884 -0.984 RESID 101 (H): HA 4.320 4.320 4.267 0.053 RESID 101 (H): CA 59.360 59.360 59.276 0.083 RESID 101 (H): CB 30.560 30.560 29.700 0.860 RESID 102 (A): HA 4.290 4.290 4.065 0.225 RESID 102 (A): CA 52.270 52.270 54.718 -2.448 RESID 102 (A): CB 19.120 19.120 18.128 0.992 RESID 103 (M): HA 4.290 4.290 4.053 0.237 RESID 103 (M): CA 57.500 57.500 58.937 -1.437 RESID 103 (M): CB 32.270 32.270 32.187 0.083 RESID 104 (L): HA 3.990 3.990 3.972 0.018 RESID 104 (L): CA 58.660 58.660 58.089 0.571 RESID 104 (L): CB 41.730 41.730 41.080 0.650 RESID 105 (A): HA 4.070 4.070 4.077 -0.007 RESID 105 (A): CA 55.050 55.050 54.906 0.144 RESID 105 (A): CB 17.860 17.860 18.392 -0.532 RESID 106 (T): HA 3.870 3.870 4.092 -0.222 RESID 106 (T): C 176.470 176.470 176.861 -0.391 RESID 106 (T): CA 66.390 66.390 67.242 -0.852 RESID 106 (T): CB 68.680 68.680 68.534 0.146 RESID 107 (R): N 120.110 120.110 120.239 -0.129 RESID 107 (R): HA 4.000 4.000 4.009 -0.009 RESID 107 (R): C 178.780 178.780 178.402 0.378 RESID 107 (R): CA 57.640 57.640 59.523 -1.883 RESID 107 (R): CB 29.310 29.310 30.063 -0.753 RESID 107 (R): H 8.110 8.110 7.722 0.388 RESID 108 (E): N 124.150 124.150 120.480 3.670 RESID 108 (E): HA 2.170 2.170 3.330 -1.160 RESID 108 (E): C 177.220 177.220 178.455 -1.235 RESID 108 (E): CA 59.130 59.130 59.285 -0.155 RESID 108 (E): CB 29.670 29.670 29.183 0.487 RESID 108 (E): H 8.330 8.330 7.923 0.407 RESID 109 (Q): N 117.750 117.750 118.262 -0.512 RESID 109 (Q): HA 3.860 3.860 3.864 -0.004 RESID 109 (Q): C 179.570 179.570 178.564 1.006 RESID 109 (Q): CA 58.840 58.840 59.060 -0.220 RESID 109 (Q): CB 28.060 28.060 28.590 -0.530 RESID 109 (Q): H 7.670 7.670 8.058 -0.388 RESID 110 (E): N 118.560 118.560 119.656 -1.096 RESID 110 (E): HA 3.790 3.790 3.926 -0.136 RESID 110 (E): C 178.860 178.860 178.799 0.061 RESID 110 (E): CA 59.060 59.060 59.171 -0.111 RESID 110 (E): CB 29.560 29.560 29.362 0.198 RESID 110 (E): H 7.820 7.820 7.655 0.165 RESID 111 (A): N 122.870 122.870 122.021 0.849 RESID 111 (A): HA 3.780 3.780 4.012 -0.232 RESID 111 (A): C 179.250 179.250 179.221 0.029 RESID 111 (A): CA 54.770 54.770 54.894 -0.124 RESID 111 (A): CB 16.870 16.870 18.337 -1.466 RESID 111 (A): H 7.740 7.740 7.749 -0.009 RESID 112 (N): N 114.500 114.500 115.227 -0.727 RESID 112 (N): HA 4.530 4.530 4.337 0.193 RESID 112 (N): C 176.280 176.280 177.577 -1.297 RESID 112 (N): CA 53.360 53.360 55.219 -1.859 RESID 112 (N): CB 37.970 37.970 38.002 -0.032 RESID 112 (N): H 7.910 7.910 7.994 -0.084 RESID 113 (K): N 120.590 120.590 118.819 1.771 RESID 113 (K): HA 4.020 4.020 4.072 -0.052 RESID 113 (K): C 176.340 176.340 177.007 -0.667 RESID 113 (K): CA 58.090 58.090 58.569 -0.479 RESID 113 (K): CB 32.620 32.620 33.013 -0.393 RESID 113 (K): H 7.500 7.500 7.722 -0.222 RESID 114 (D): N 116.100 116.100 118.084 -1.984 RESID 114 (D): HA 4.840 4.840 4.790 0.050 RESID 114 (D): C 176.000 176.000 175.371 0.629 RESID 114 (D): CA 52.600 52.600 53.067 -0.467 RESID 114 (D): CB 40.470 40.470 41.492 -1.022 RESID 114 (D): H 6.850 6.850 7.853 -1.003 RESID 115 (L): N 123.860 123.860 123.645 0.215 RESID 115 (L): HA 4.070 4.070 4.487 -0.417 RESID 115 (L): C 176.310 176.310 177.202 -0.892 RESID 115 (L): CA 57.060 57.060 55.847 1.213 RESID 115 (L): CB 41.640 41.640 42.030 -0.390 RESID 115 (L): H 8.430 8.430 8.592 -0.162 RESID 116 (T): N 103.540 103.540 108.383 -4.843 RESID 116 (T): HA 4.350 4.350 4.339 0.011 RESID 116 (T): C 174.280 174.280 174.847 -0.567 RESID 116 (T): CA 61.720 61.720 62.347 -0.627 RESID 116 (T): CB 69.100 69.100 68.174 0.926 RESID 116 (T): H 7.910 7.910 7.837 0.073 RESID 117 (S): N 116.860 116.860 118.821 -1.961 RESID 117 (S): HA 5.080 5.080 4.822 0.258 RESID 117 (S): CA 52.970 52.970 55.096 -2.127 RESID 117 (S): CB 63.040 63.040 63.850 -0.810 RESID 117 (S): H 7.230 7.230 7.471 -0.241 RESID 118 (P): HA 4.090 4.090 4.199 -0.109 RESID 118 (P): CA 64.550 64.550 65.435 -0.885 RESID 118 (P): CB 31.750 31.750 32.031 -0.281 RESID 119 (D): HA 4.220 4.220 4.310 -0.090 RESID 119 (D): CA 56.940 56.940 57.302 -0.362 RESID 119 (D): CB 40.060 40.060 39.269 0.791 RESID 120 (A): HA 4.040 4.040 3.912 0.129 RESID 120 (A): C 180.430 180.430 180.056 0.374 RESID 120 (A): CA 54.430 54.430 55.005 -0.575 RESID 120 (A): CB 18.050 18.050 18.656 -0.606 RESID 121 (Q): N 116.200 116.200 118.069 -1.869 RESID 121 (Q): HA 3.850 3.850 4.025 -0.175 RESID 121 (Q): C 176.830 176.830 178.733 -1.903 RESID 121 (Q): CA 56.780 56.780 58.243 -1.463 RESID 121 (Q): CB 25.600 25.600 28.045 -2.445 RESID 121 (Q): H 7.220 7.220 7.924 -0.704 RESID 122 (A): N 120.300 120.300 122.931 -2.631 RESID 122 (A): HA 3.850 3.850 4.345 -0.495 RESID 122 (A): C 179.170 179.170 179.651 -0.481 RESID 122 (A): CA 55.420 55.420 55.254 0.166 RESID 122 (A): CB 18.050 18.050 18.396 -0.346 RESID 122 (A): H 8.430 8.430 8.432 -0.002 RESID 123 (A): N 117.590 117.590 121.569 -3.979 RESID 123 (A): HA 3.980 3.980 4.128 -0.148 RESID 123 (A): C 180.410 180.410 179.383 1.027 RESID 123 (A): CA 54.970 54.970 55.038 -0.068 RESID 123 (A): CB 18.030 18.030 18.283 -0.253 RESID 123 (A): H 7.630 7.630 7.737 -0.107 RESID 124 (F): N 118.510 118.510 120.264 -1.754 RESID 124 (F): HA 4.630 4.630 4.082 0.548 RESID 124 (F): C 176.900 176.900 177.293 -0.393 RESID 124 (F): CA 57.840 57.840 60.550 -2.710 RESID 124 (F): CB 38.720 38.720 38.742 -0.021 RESID 124 (F): H 7.100 7.100 7.819 -0.719 RESID 125 (Y): N 118.670 118.670 118.238 0.432 RESID 125 (Y): HA 4.250 4.250 3.775 0.475 RESID 125 (Y): C 178.370 178.370 178.142 0.228 RESID 125 (Y): CA 57.920 57.920 62.385 -4.465 RESID 125 (Y): CB 37.580 37.580 37.850 -0.270 RESID 125 (Y): H 9.030 9.030 8.458 0.572 RESID 126 (K): N 117.050 117.050 118.843 -1.793 RESID 126 (K): HA 3.870 3.870 3.909 -0.039 RESID 126 (K): C 179.030 179.030 178.783 0.247 RESID 126 (K): CA 60.560 60.560 60.087 0.473 RESID 126 (K): CB 32.770 32.770 32.272 0.499 RESID 126 (K): H 8.630 8.630 7.875 0.755 RESID 127 (L): N 119.510 119.510 120.417 -0.907 RESID 127 (L): HA 4.230 4.230 4.038 0.192 RESID 127 (L): C 180.090 180.090 179.350 0.740 RESID 127 (L): CA 57.190 57.190 57.867 -0.677 RESID 127 (L): CB 41.890 41.890 41.987 -0.097 RESID 127 (L): H 7.050 7.050 7.890 -0.840 RESID 128 (L): N 122.840 122.840 119.147 3.693 RESID 128 (L): HA 3.840 3.840 3.791 0.049 RESID 128 (L): C 179.900 179.900 179.101 0.799 RESID 128 (L): CA 58.340 58.340 57.997 0.343 RESID 128 (L): CB 41.980 41.980 41.515 0.465 RESID 128 (L): H 8.530 8.530 7.615 0.915 RESID 129 (L): N 119.210 119.210 119.040 0.170 RESID 129 (L): HA 3.820 3.820 3.869 -0.049 RESID 129 (L): C 180.680 180.680 179.626 1.054 RESID 129 (L): CA 58.370 58.370 58.036 0.334 RESID 129 (L): CB 40.870 40.870 41.620 -0.750 RESID 129 (L): H 8.300 8.300 7.713 0.587 RESID 130 (Q): N 121.110 121.110 119.053 2.057 RESID 130 (Q): HA 4.040 4.040 4.022 0.018 RESID 130 (Q): C 177.160 177.160 178.055 -0.895 RESID 130 (Q): CA 58.580 58.580 58.610 -0.030 RESID 130 (Q): CB 28.870 28.870 28.774 0.096 RESID 130 (Q): H 8.040 8.040 8.010 0.030 RESID 131 (S): N 112.190 112.190 113.263 -1.073 RESID 131 (S): HA 4.370 4.370 4.538 -0.168 RESID 131 (S): C 171.790 171.790 173.784 -1.994 RESID 131 (S): CA 58.070 58.070 58.699 -0.629 RESID 131 (S): CB 63.830 63.830 63.493 0.337 RESID 131 (S): H 7.550 7.550 7.921 -0.371 RESID 132 (N): N 112.660 112.660 118.611 -5.951 RESID 132 (N): HA 4.180 4.180 4.257 -0.077 RESID 132 (N): C 173.080 173.080 173.479 -0.399 RESID 132 (N): CA 53.930 53.930 54.603 -0.673 RESID 132 (N): CB 36.330 36.330 36.674 -0.344 RESID 132 (N): H 7.640 7.640 7.845 -0.205 RESID 133 (Y): N 114.580 114.580 118.576 -3.996 RESID 133 (Y): HA 5.180 5.180 4.780 0.400 RESID 133 (Y): CA 54.800 54.800 55.956 -1.156 RESID 133 (Y): CB 38.990 38.990 37.532 1.458 RESID 133 (Y): H 8.300 8.300 8.331 -0.031 RESID 134 (P): HA 4.020 4.020 4.125 -0.105 RESID 134 (P): CA 65.560 65.560 65.967 -0.407 RESID 134 (P): CB 31.810 31.810 31.970 -0.160 RESID 135 (Q): HA 3.860 3.860 4.120 -0.260 RESID 135 (Q): C 177.590 177.590 178.484 -0.894 RESID 135 (Q): CA 58.740 58.740 59.183 -0.443 RESID 135 (Q): CB 26.860 26.860 28.351 -1.491 RESID 136 (Y): N 119.770 119.770 118.994 0.776 RESID 136 (Y): HA 4.740 4.740 4.348 0.392 RESID 136 (Y): C 178.360 178.360 178.325 0.035 RESID 136 (Y): CA 57.800 57.800 60.221 -2.421 RESID 136 (Y): CB 37.610 37.610 38.200 -0.590 RESID 136 (Y): H 7.190 7.190 8.041 -0.851 RESID 137 (V): N 120.150 120.150 119.232 0.918 RESID 137 (V): HA 3.380 3.380 3.655 -0.275 RESID 137 (V): C 176.300 176.300 178.108 -1.808 RESID 137 (V): CA 65.840 65.840 67.111 -1.271 RESID 137 (V): CB 31.210 31.210 31.529 -0.320 RESID 137 (V): H 7.090 7.090 7.578 -0.488 RESID 138 (V): N 116.790 116.790 120.079 -3.289 RESID 138 (V): HA 3.550 3.550 4.053 -0.503 RESID 138 (V): C 176.590 176.590 178.016 -1.426 RESID 138 (V): CA 66.890 66.890 67.467 -0.577 RESID 138 (V): CB 32.060 32.060 31.583 0.477 RESID 138 (V): H 7.040 7.040 7.995 -0.955 RESID 139 (S): N 110.510 110.510 115.273 -4.763 RESID 139 (S): HA 4.120 4.120 4.171 -0.051 RESID 139 (S): C 177.270 177.270 175.996 1.274 RESID 139 (S): CA 61.080 61.080 61.987 -0.907 RESID 139 (S): CB 62.600 62.600 63.080 -0.479 RESID 139 (S): H 7.810 7.810 7.897 -0.087 RESID 140 (R): N 122.490 122.490 121.335 1.155 RESID 140 (R): HA 4.060 4.060 4.168 -0.108 RESID 140 (R): C 177.250 177.250 178.644 -1.394 RESID 140 (R): CA 60.200 60.200 59.019 1.181 RESID 140 (R): CB 30.130 30.130 30.504 -0.374 RESID 140 (R): H 7.680 7.680 7.784 -0.104 RESID 141 (F): N 119.580 119.580 120.615 -1.035 RESID 141 (F): HA 3.860 3.860 4.432 -0.572 RESID 141 (F): C 177.660 177.660 176.499 1.161 RESID 141 (F): CA 61.640 61.640 60.910 0.730 RESID 141 (F): CB 40.070 40.070 39.132 0.938 RESID 141 (F): H 8.730 8.730 8.442 0.288 RESID 142 (E): N 112.170 112.170 116.592 -4.422 RESID 142 (E): HA 3.950 3.950 4.114 -0.164 RESID 142 (E): C 176.440 176.440 176.817 -0.377 RESID 142 (E): CA 56.150 56.150 57.193 -1.042 RESID 142 (E): CB 29.520 29.520 30.086 -0.566 RESID 142 (E): H 7.390 7.390 7.844 -0.454 RESID 143 (T): N 121.890 121.890 118.568 3.322 RESID 143 (T): HA 4.340 4.340 4.570 -0.230 RESID 143 (T): CA 61.900 61.900 60.615 1.285 RESID 143 (T): CB 69.700 69.700 68.546 1.154 RESID 143 (T): H 7.840 7.840 7.585 0.255 RESID 144 (P): HA 4.170 4.170 4.227 -0.057 RESID 144 (P): CA 63.510 63.510 63.939 -0.429 RESID 144 (P): CB 31.810 31.810 31.949 -0.139 RESID 145 (G): C 173.780 173.780 174.616 -0.836 RESID 145 (G): CA 44.870 44.870 44.962 -0.092 RESID 146 (I): N 120.790 120.790 121.159 -0.369 RESID 146 (I): HA 4.030 4.030 4.109 -0.079 RESID 146 (I): C 176.380 176.380 174.864 1.516 RESID 146 (I): CA 60.980 60.980 60.632 0.348 RESID 146 (I): CB 36.220 36.220 39.542 -3.322 RESID 146 (I): H 7.000 7.000 7.449 -0.449 RESID 147 (A): N 132.190 132.190 128.725 3.465 RESID 147 (A): HA 4.030 4.030 4.274 -0.244 RESID 147 (A): C 175.470 175.470 176.165 -0.695 RESID 147 (A): CA 53.420 53.420 52.651 0.768 RESID 147 (A): CB 20.470 20.470 19.534 0.936 RESID 147 (A): H 8.110 8.110 8.409 -0.299 RESID 148 (S): N 111.100 111.100 113.909 -2.809 RESID 148 (S): HA 4.940 4.940 4.880 0.060 RESID 148 (S): C 172.190 172.190 173.276 -1.086 RESID 148 (S): CA 55.480 55.480 57.416 -1.936 RESID 148 (S): CB 65.360 65.360 64.730 0.630 RESID 148 (S): H 8.150 8.150 8.303 -0.153 RESID 149 (S): N 113.180 113.180 117.538 -4.358 RESID 149 (S): HA 4.950 4.950 5.037 -0.087 RESID 149 (S): CA 56.010 56.010 54.515 1.495 RESID 149 (S): CB 62.720 62.720 64.764 -2.044 RESID 149 (S): H 7.840 7.840 7.965 -0.125 RESID 150 (P): HA 4.290 4.290 4.141 0.149 RESID 150 (P): CA 66.490 66.490 65.913 0.577 RESID 150 (P): CB 31.440 31.440 31.683 -0.243 RESID 151 (E): HA 4.090 4.090 4.035 0.055 RESID 151 (E): C 179.370 179.370 179.019 0.351 RESID 151 (E): CA 59.680 59.680 59.479 0.201 RESID 151 (E): CB 29.890 29.890 29.273 0.617 RESID 152 (C): N 116.520 116.520 117.914 -1.394 RESID 152 (C): HA 4.240 4.240 3.769 0.471 RESID 152 (C): C 176.560 176.560 176.883 -0.323 RESID 152 (C): CA 65.170 65.170 63.583 1.587 RESID 152 (C): CB 28.360 28.360 27.270 1.090 RESID 152 (C): H 7.710 7.710 7.444 0.266 RESID 153 (M): N 118.160 118.160 119.182 -1.022 RESID 153 (M): HA 3.880 3.880 3.630 0.250 RESID 153 (M): C 177.380 177.380 178.138 -0.758 RESID 153 (M): CA 59.500 59.500 59.685 -0.186 RESID 153 (M): CB 32.780 32.780 32.208 0.572 RESID 153 (M): H 8.490 8.490 8.042 0.448 RESID 154 (E): N 119.660 119.660 119.657 0.003 RESID 154 (E): HA 3.860 3.860 3.943 -0.083 RESID 154 (E): C 179.260 179.260 179.319 -0.059 RESID 154 (E): CA 59.880 59.880 59.407 0.472 RESID 154 (E): CB 29.780 29.780 29.503 0.277 RESID 154 (E): H 8.150 8.150 7.716 0.434 RESID 155 (L): N 121.910 121.910 119.907 2.003 RESID 155 (L): HA 4.050 4.050 3.891 0.159 RESID 155 (L): C 177.760 177.760 178.773 -1.013 RESID 155 (L): CA 57.790 57.790 57.862 -0.072 RESID 155 (L): CB 41.380 41.380 41.539 -0.159 RESID 155 (L): H 7.580 7.580 7.680 -0.100 RESID 156 (Y): N 121.320 121.320 119.582 1.738 RESID 156 (Y): HA 3.710 3.710 3.851 -0.141 RESID 156 (Y): C 176.130 176.130 177.268 -1.138 RESID 156 (Y): CA 59.650 59.650 61.072 -1.422 RESID 156 (Y): CB 38.370 38.370 37.540 0.830 RESID 156 (Y): H 8.130 8.130 7.795 0.335 RESID 157 (M): N 117.770 117.770 119.070 -1.300 RESID 157 (M): HA 3.430 3.430 3.600 -0.170 RESID 157 (M): C 177.560 177.560 177.891 -0.331 RESID 157 (M): CA 59.590 59.590 59.581 0.009 RESID 157 (M): CB 32.830 32.830 32.371 0.459 RESID 157 (M): H 8.320 8.320 7.896 0.424 RESID 158 (E): N 119.230 119.230 118.555 0.675 RESID 158 (E): HA 3.930 3.930 4.109 -0.179 RESID 158 (E): C 178.310 178.310 178.948 -0.638 RESID 158 (E): CA 58.880 58.880 59.106 -0.226 RESID 158 (E): CB 28.660 28.660 29.044 -0.384 RESID 158 (E): H 7.560 7.560 7.805 -0.245 RESID 159 (A): N 122.050 122.050 122.190 -0.140 RESID 159 (A): HA 3.620 3.620 4.008 -0.388 RESID 159 (A): C 178.620 178.620 179.772 -1.152 RESID 159 (A): CA 55.600 55.600 54.986 0.614 RESID 159 (A): CB 19.130 19.130 18.156 0.974 RESID 159 (A): H 8.100 8.100 7.666 0.434 RESID 160 (L): N 116.480 116.480 118.564 -2.084 RESID 160 (L): HA 3.490 3.490 3.645 -0.155 RESID 160 (L): C 179.580 179.580 179.274 0.306 RESID 160 (L): CA 57.340 57.340 57.796 -0.456 RESID 160 (L): CB 42.070 42.070 41.276 0.794 RESID 160 (L): H 8.230 8.230 7.631 0.599 RESID 161 (Q): N 117.810 117.810 117.706 0.104 RESID 161 (Q): HA 3.370 3.370 3.797 -0.427 RESID 161 (Q): C 179.560 179.560 179.076 0.484 RESID 161 (Q): CA 59.160 59.160 58.976 0.184 RESID 161 (Q): CB 28.170 28.170 28.211 -0.041 RESID 161 (Q): H 7.700 7.700 7.742 -0.042 RESID 162 (R): N 118.560 118.560 119.601 -1.041 RESID 162 (R): HA 3.990 3.990 4.031 -0.041 RESID 162 (R): C 178.470 178.470 178.442 0.028 RESID 162 (R): CA 59.020 59.020 58.877 0.143 RESID 162 (R): CB 30.430 30.430 30.217 0.213 RESID 162 (R): H 8.040 8.040 7.669 0.371 RESID 163 (I): N 111.020 111.020 112.637 -1.617 RESID 163 (I): HA 4.430 4.430 4.368 0.062 RESID 163 (I): CA 61.110 61.110 60.878 0.232 RESID 163 (I): CB 37.590 37.590 37.178 0.412 RESID 163 (I): H 7.360 7.360 7.603 -0.243 RESID 164 (G): C 174.840 174.840 174.104 0.736 RESID 164 (G): CA 45.650 45.650 45.202 0.448 RESID 165 (R): N 124.060 124.060 120.674 3.386 RESID 165 (R): HA 4.500 4.500 4.441 0.059 RESID 165 (R): CA 54.740 54.740 54.288 0.452 RESID 165 (R): CB 28.930 28.930 29.393 -0.463 RESID 165 (R): H 8.030 8.030 7.656 0.374 RESID 166 (H): HA 4.310 4.310 4.191 0.119 RESID 166 (H): CA 57.770 57.770 60.792 -3.022 RESID 166 (H): CB 31.680 31.680 29.537 2.143 RESID 167 (S): HA 4.240 4.240 4.091 0.149 RESID 167 (S): CA 61.260 61.260 61.615 -0.355 RESID 167 (S): CB 62.220 62.220 62.798 -0.578 RESID 168 (E): HA 3.990 3.990 4.079 -0.089 RESID 168 (E): CA 59.600 59.600 58.796 0.804 RESID 168 (E): CB 29.840 29.840 29.274 0.566 RESID 169 (A): HA 3.750 3.750 3.764 -0.014 RESID 169 (A): C 178.850 178.850 178.899 -0.049 RESID 169 (A): CA 55.080 55.080 55.366 -0.286 RESID 169 (A): CB 18.430 18.430 18.133 0.297 RESID 169 (A): H 7.630 7.630 7.479 0.151 RESID 170 (D): N 118.200 118.200 119.058 -0.858 RESID 170 (D): HA 4.360 4.360 4.238 0.122 RESID 170 (D): C 177.860 177.860 177.871 -0.011 RESID 170 (D): CA 56.720 56.720 57.657 -0.937 RESID 170 (D): CB 40.630 40.630 40.922 -0.292 RESID 170 (D): H 8.130 8.130 7.922 0.208 RESID 171 (A): N 122.450 122.450 122.331 0.119 RESID 171 (A): HA 4.090 4.090 4.072 0.017 RESID 171 (A): C 180.200 180.200 179.698 0.502 RESID 171 (A): CA 54.630 54.630 54.974 -0.344 RESID 171 (A): CB 17.960 17.960 18.690 -0.730 RESID 171 (A): H 7.520 7.520 7.565 -0.045 RESID 172 (V): N 119.580 119.580 118.804 0.776 RESID 172 (V): HA 3.710 3.710 3.636 0.074 RESID 172 (V): CA 65.790 65.790 66.784 -0.994 RESID 172 (V): CB 31.480 31.480 30.800 0.680 RESID 172 (V): H 7.620 7.620 7.732 -0.112 RESID 173 (R): HA 3.800 3.800 3.860 -0.060 RESID 173 (R): CA 59.370 59.370 59.834 -0.464 RESID 173 (R): CB 29.730 29.730 30.087 -0.357 RESID 173 (R): H 8.090 8.090 7.944 0.146 RESID 174 (Q): HA 4.040 4.040 4.023 0.017 RESID 174 (Q): CA 58.120 58.120 58.531 -0.411 RESID 174 (Q): CB 28.840 28.840 28.389 0.452 RESID 175 (N): HA 4.610 4.610 4.435 0.175 RESID 175 (N): CA 54.860 54.860 54.914 -0.054 RESID 175 (N): CB 38.810 38.810 38.271 0.539 RESID 176 (L): HA 4.140 4.140 4.056 0.084 RESID 176 (L): CA 56.680 56.680 57.401 -0.721 RESID 176 (L): CB 42.410 42.410 42.434 -0.024 N HA C CA CB H RESID 99 (V): ----- -0.017 ----- 0.186 -0.520 ----- RESID 100 (S): ----- -0.130 ----- 2.003 -0.984 ----- RESID 101 (H): ----- 0.053 ----- 0.083 0.860 ----- RESID 102 (A): ----- 0.225 ----- -2.448 0.992 ----- RESID 103 (M): ----- 0.237 ----- -1.437 0.083 ----- RESID 104 (L): ----- 0.018 ----- 0.571 0.650 ----- RESID 105 (A): ----- -0.007 ----- 0.144 -0.532 ----- RESID 106 (T): ----- -0.222 -0.391 -0.852 0.146 ----- RESID 107 (R): -0.129 -0.009 0.378 -1.883 -0.753 0.388 RESID 108 (E): 3.670 -1.160 -1.235 -0.155 0.487 0.407 RESID 109 (Q): -0.512 -0.004 1.006 -0.220 -0.530 -0.388 RESID 110 (E): -1.096 -0.136 0.061 -0.111 0.198 0.165 RESID 111 (A): 0.849 -0.232 0.029 -0.124 -1.466 -0.009 RESID 112 (N): -0.727 0.193 -1.297 -1.859 -0.032 -0.084 RESID 113 (K): 1.771 -0.052 -0.667 -0.479 -0.393 -0.222 RESID 114 (D): -1.984 0.050 0.629 -0.467 -1.022 -1.003 RESID 115 (L): 0.215 -0.417 -0.892 1.213 -0.390 -0.162 RESID 116 (T): -4.843 0.011 -0.567 -0.627 0.926 0.073 RESID 117 (S): -1.961 0.258 ----- -2.127 -0.810 -0.241 RESID 118 (P): ----- -0.109 ----- -0.885 -0.281 ----- RESID 119 (D): ----- -0.090 ----- -0.362 0.791 ----- RESID 120 (A): ----- 0.129 0.374 -0.575 -0.606 ----- RESID 121 (Q): -1.869 -0.175 -1.903 -1.463 -2.445 -0.704 RESID 122 (A): -2.631 -0.495 -0.481 0.166 -0.346 -0.002 RESID 123 (A): -3.979 -0.148 1.027 -0.068 -0.253 -0.107 RESID 124 (F): -1.754 0.548 -0.393 -2.710 -0.021 -0.719 RESID 125 (Y): 0.432 0.475 0.228 -4.465 -0.270 0.572 RESID 126 (K): -1.793 -0.039 0.247 0.473 0.499 0.755 RESID 127 (L): -0.907 0.192 0.740 -0.677 -0.097 -0.840 RESID 128 (L): 3.693 0.049 0.799 0.343 0.465 0.915 RESID 129 (L): 0.170 -0.049 1.054 0.334 -0.750 0.587 RESID 130 (Q): 2.057 0.018 -0.895 -0.030 0.096 0.030 RESID 131 (S): -1.073 -0.168 -1.994 -0.629 0.337 -0.371 RESID 132 (N): -5.951 -0.077 -0.399 -0.673 -0.344 -0.205 RESID 133 (Y): -3.996 0.400 ----- -1.156 1.458 -0.031 RESID 134 (P): ----- -0.105 ----- -0.407 -0.160 ----- RESID 135 (Q): ----- -0.260 -0.894 -0.443 -1.491 ----- RESID 136 (Y): 0.776 0.392 0.035 -2.421 -0.590 -0.851 RESID 137 (V): 0.918 -0.275 -1.808 -1.271 -0.320 -0.488 RESID 138 (V): -3.289 -0.503 -1.426 -0.577 0.477 -0.955 RESID 139 (S): -4.763 -0.051 1.274 -0.907 -0.479 -0.087 RESID 140 (R): 1.155 -0.108 -1.394 1.181 -0.374 -0.104 RESID 141 (F): -1.035 -0.572 1.161 0.730 0.938 0.288 RESID 142 (E): -4.422 -0.164 -0.377 -1.042 -0.566 -0.454 RESID 143 (T): 3.322 -0.230 ----- 1.285 1.154 0.255 RESID 144 (P): ----- -0.057 ----- -0.429 -0.139 ----- RESID 145 (G): ----- ----- -0.836 -0.092 ----- ----- RESID 146 (I): -0.369 -0.079 1.516 0.348 -3.322 -0.449 RESID 147 (A): 3.465 -0.244 -0.695 0.768 0.936 -0.299 RESID 148 (S): -2.809 0.060 -1.086 -1.936 0.630 -0.153 RESID 149 (S): -4.358 -0.087 ----- 1.495 -2.044 -0.125 RESID 150 (P): ----- 0.149 ----- 0.577 -0.243 ----- RESID 151 (E): ----- 0.055 0.351 0.201 0.617 ----- RESID 152 (C): -1.394 0.471 -0.323 1.587 1.090 0.266 RESID 153 (M): -1.022 0.250 -0.758 -0.186 0.572 0.448 RESID 154 (E): 0.003 -0.083 -0.059 0.472 0.277 0.434 RESID 155 (L): 2.003 0.159 -1.013 -0.072 -0.159 -0.100 RESID 156 (Y): 1.738 -0.141 -1.138 -1.422 0.830 0.335 RESID 157 (M): -1.300 -0.170 -0.331 0.009 0.459 0.424 RESID 158 (E): 0.675 -0.179 -0.638 -0.226 -0.384 -0.245 RESID 159 (A): -0.140 -0.388 -1.152 0.614 0.974 0.434 RESID 160 (L): -2.084 -0.155 0.306 -0.456 0.794 0.599 RESID 161 (Q): 0.104 -0.427 0.484 0.184 -0.041 -0.042 RESID 162 (R): -1.041 -0.041 0.028 0.143 0.213 0.371 RESID 163 (I): -1.617 0.062 ----- 0.232 0.412 -0.243 RESID 164 (G): ----- ----- 0.736 0.448 ----- ----- RESID 165 (R): 3.386 0.059 ----- 0.452 -0.463 0.374 RESID 166 (H): ----- 0.119 ----- -3.022 2.143 ----- RESID 167 (S): ----- 0.149 ----- -0.355 -0.578 ----- RESID 168 (E): ----- -0.089 ----- 0.804 0.566 ----- RESID 169 (A): ----- -0.014 -0.049 -0.286 0.297 0.151 RESID 170 (D): -0.858 0.122 -0.011 -0.937 -0.292 0.208 RESID 171 (A): 0.119 0.017 0.502 -0.344 -0.730 -0.045 RESID 172 (V): 0.776 0.074 ----- -0.994 0.680 -0.112 RESID 173 (R): ----- -0.060 ----- -0.464 -0.357 0.146 RESID 174 (Q): ----- 0.017 ----- -0.411 0.452 ----- RESID 175 (N): ----- 0.175 ----- -0.054 0.539 ----- RESID 176 (L): ----- 0.084 ----- -0.721 -0.024 ----- DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 52 Average Difference: 0.662 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 81 Average Difference: 0.030 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 52 Average Difference: 0.233 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 79 Average Difference: 0.356 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 77 Average Difference: 0.041 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 54 Average Difference: 0.022 +/- 0.434 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.546 -0.276 RESID 98 (A): CA 52.680 52.680 51.686 0.994 RESID 98 (A): CB 19.140 19.140 19.630 -0.490 RESID 99 (V): HA 4.090 4.090 4.216 -0.126 RESID 99 (V): CA 62.090 62.090 61.971 0.119 RESID 99 (V): CB 32.910 32.910 33.025 -0.115 RESID 100 (S): HA 4.440 4.440 4.846 -0.406 RESID 100 (S): CA 58.220 58.220 57.217 1.003 RESID 100 (S): CB 63.900 63.900 64.810 -0.910 RESID 101 (H): HA 4.320 4.320 4.245 0.075 RESID 101 (H): CA 59.360 59.360 59.018 0.342 RESID 101 (H): CB 30.560 30.560 29.084 1.476 RESID 102 (A): HA 4.290 4.290 3.881 0.409 RESID 102 (A): CA 52.270 52.270 54.674 -2.404 RESID 102 (A): CB 19.120 19.120 17.722 1.398 RESID 103 (M): HA 4.290 4.290 4.029 0.261 RESID 103 (M): CA 57.500 57.500 58.772 -1.272 RESID 103 (M): CB 32.270 32.270 32.474 -0.204 RESID 104 (L): HA 3.990 3.990 3.912 0.078 RESID 104 (L): CA 58.660 58.660 57.636 1.024 RESID 104 (L): CB 41.730 41.730 41.247 0.483 RESID 105 (A): HA 4.070 4.070 4.008 0.062 RESID 105 (A): CA 55.050 55.050 54.850 0.200 RESID 105 (A): CB 17.860 17.860 18.392 -0.532 RESID 106 (T): HA 3.870 3.870 3.807 0.063 RESID 106 (T): C 176.470 176.470 176.898 -0.428 RESID 106 (T): CA 66.390 66.390 66.968 -0.578 RESID 106 (T): CB 68.680 68.680 68.625 0.055 RESID 107 (R): N 120.110 120.110 119.565 0.545 RESID 107 (R): HA 4.000 4.000 4.018 -0.018 RESID 107 (R): C 178.780 178.780 178.524 0.256 RESID 107 (R): CA 57.640 57.640 58.540 -0.900 RESID 107 (R): CB 29.310 29.310 29.482 -0.172 RESID 107 (R): H 8.110 8.110 7.690 0.420 RESID 108 (E): N 124.150 124.150 119.893 4.257 RESID 108 (E): HA 2.170 2.170 3.260 -1.090 RESID 108 (E): C 177.220 177.220 178.483 -1.263 RESID 108 (E): CA 59.130 59.130 58.995 0.136 RESID 108 (E): CB 29.670 29.670 29.080 0.590 RESID 108 (E): H 8.330 8.330 7.908 0.422 RESID 109 (Q): N 117.750 117.750 119.082 -1.332 RESID 109 (Q): HA 3.860 3.860 3.869 -0.009 RESID 109 (Q): C 179.570 179.570 178.330 1.240 RESID 109 (Q): CA 58.840 58.840 59.118 -0.278 RESID 109 (Q): CB 28.060 28.060 28.590 -0.530 RESID 109 (Q): H 7.670 7.670 7.918 -0.248 RESID 110 (E): N 118.560 118.560 119.341 -0.781 RESID 110 (E): HA 3.790 3.790 3.922 -0.132 RESID 110 (E): C 178.860 178.860 178.775 0.085 RESID 110 (E): CA 59.060 59.060 59.125 -0.065 RESID 110 (E): CB 29.560 29.560 29.346 0.214 RESID 110 (E): H 7.820 7.820 7.685 0.135 RESID 111 (A): N 122.870 122.870 122.017 0.853 RESID 111 (A): HA 3.780 3.780 4.001 -0.221 RESID 111 (A): C 179.250 179.250 178.813 0.437 RESID 111 (A): CA 54.770 54.770 54.868 -0.098 RESID 111 (A): CB 16.870 16.870 18.251 -1.381 RESID 111 (A): H 7.740 7.740 7.608 0.132 RESID 112 (N): N 114.500 114.500 115.173 -0.673 RESID 112 (N): HA 4.530 4.530 4.320 0.210 RESID 112 (N): C 176.280 176.280 177.431 -1.151 RESID 112 (N): CA 53.360 53.360 55.646 -2.286 RESID 112 (N): CB 37.970 37.970 38.444 -0.474 RESID 112 (N): H 7.910 7.910 8.007 -0.097 RESID 113 (K): N 120.590 120.590 117.946 2.644 RESID 113 (K): HA 4.020 4.020 4.048 -0.028 RESID 113 (K): C 176.340 176.340 176.998 -0.658 RESID 113 (K): CA 58.090 58.090 58.587 -0.497 RESID 113 (K): CB 32.620 32.620 33.004 -0.384 RESID 113 (K): H 7.500 7.500 7.623 -0.123 RESID 114 (D): N 116.100 116.100 117.994 -1.894 RESID 114 (D): HA 4.840 4.840 4.778 0.062 RESID 114 (D): C 176.000 176.000 175.241 0.759 RESID 114 (D): CA 52.600 52.600 53.388 -0.788 RESID 114 (D): CB 40.470 40.470 41.616 -1.146 RESID 114 (D): H 6.850 6.850 7.800 -0.950 RESID 115 (L): N 123.860 123.860 123.922 -0.062 RESID 115 (L): HA 4.070 4.070 4.605 -0.535 RESID 115 (L): C 176.310 176.310 177.305 -0.995 RESID 115 (L): CA 57.060 57.060 55.825 1.235 RESID 115 (L): CB 41.640 41.640 42.136 -0.496 RESID 115 (L): H 8.430 8.430 8.649 -0.219 RESID 116 (T): N 103.540 103.540 107.981 -4.441 RESID 116 (T): HA 4.350 4.350 4.286 0.064 RESID 116 (T): C 174.280 174.280 174.875 -0.595 RESID 116 (T): CA 61.720 61.720 62.535 -0.815 RESID 116 (T): CB 69.100 69.100 68.706 0.394 RESID 116 (T): H 7.910 7.910 7.799 0.111 RESID 117 (S): N 116.860 116.860 118.059 -1.199 RESID 117 (S): HA 5.080 5.080 4.897 0.183 RESID 117 (S): CA 52.970 52.970 54.835 -1.865 RESID 117 (S): CB 63.040 63.040 63.997 -0.957 RESID 117 (S): H 7.230 7.230 7.571 -0.341 RESID 118 (P): HA 4.090 4.090 4.235 -0.145 RESID 118 (P): CA 64.550 64.550 65.237 -0.687 RESID 118 (P): CB 31.750 31.750 31.924 -0.174 RESID 119 (D): HA 4.220 4.220 4.321 -0.101 RESID 119 (D): CA 56.940 56.940 57.499 -0.559 RESID 119 (D): CB 40.060 40.060 39.860 0.200 RESID 120 (A): HA 4.040 4.040 3.921 0.119 RESID 120 (A): C 180.430 180.430 179.727 0.703 RESID 120 (A): CA 54.430 54.430 55.088 -0.658 RESID 120 (A): CB 18.050 18.050 18.543 -0.493 RESID 121 (Q): N 116.200 116.200 117.986 -1.786 RESID 121 (Q): HA 3.850 3.850 4.029 -0.179 RESID 121 (Q): C 176.830 176.830 178.725 -1.895 RESID 121 (Q): CA 56.780 56.780 58.238 -1.458 RESID 121 (Q): CB 25.600 25.600 28.017 -2.417 RESID 121 (Q): H 7.220 7.220 7.911 -0.691 RESID 122 (A): N 120.300 120.300 122.984 -2.684 RESID 122 (A): HA 3.850 3.850 4.345 -0.495 RESID 122 (A): C 179.170 179.170 179.672 -0.502 RESID 122 (A): CA 55.420 55.420 55.243 0.177 RESID 122 (A): CB 18.050 18.050 18.393 -0.343 RESID 122 (A): H 8.430 8.430 8.334 0.096 RESID 123 (A): N 117.590 117.590 121.518 -3.928 RESID 123 (A): HA 3.980 3.980 4.126 -0.146 RESID 123 (A): C 180.410 180.410 179.401 1.009 RESID 123 (A): CA 54.970 54.970 55.035 -0.064 RESID 123 (A): CB 18.030 18.030 18.287 -0.257 RESID 123 (A): H 7.630 7.630 7.732 -0.102 RESID 124 (F): N 118.510 118.510 120.250 -1.740 RESID 124 (F): HA 4.630 4.630 4.075 0.555 RESID 124 (F): C 176.900 176.900 177.251 -0.351 RESID 124 (F): CA 57.840 57.840 60.567 -2.727 RESID 124 (F): CB 38.720 38.720 38.741 -0.021 RESID 124 (F): H 7.100 7.100 7.816 -0.716 RESID 125 (Y): N 118.670 118.670 118.157 0.513 RESID 125 (Y): HA 4.250 4.250 3.763 0.487 RESID 125 (Y): C 178.370 178.370 178.112 0.258 RESID 125 (Y): CA 57.920 57.920 62.360 -4.440 RESID 125 (Y): CB 37.580 37.580 37.852 -0.272 RESID 125 (Y): H 9.030 9.030 8.368 0.662 RESID 126 (K): N 117.050 117.050 119.100 -2.050 RESID 126 (K): HA 3.870 3.870 3.922 -0.052 RESID 126 (K): C 179.030 179.030 178.800 0.230 RESID 126 (K): CA 60.560 60.560 60.045 0.515 RESID 126 (K): CB 32.770 32.770 32.294 0.476 RESID 126 (K): H 8.630 8.630 7.844 0.786 RESID 127 (L): N 119.510 119.510 119.839 -0.329 RESID 127 (L): HA 4.230 4.230 4.200 0.030 RESID 127 (L): C 180.090 180.090 179.458 0.632 RESID 127 (L): CA 57.190 57.190 57.772 -0.582 RESID 127 (L): CB 41.890 41.890 41.727 0.163 RESID 127 (L): H 7.050 7.050 7.805 -0.755 RESID 128 (L): N 122.840 122.840 118.998 3.842 RESID 128 (L): HA 3.840 3.840 3.780 0.060 RESID 128 (L): C 179.900 179.900 179.139 0.761 RESID 128 (L): CA 58.340 58.340 57.890 0.450 RESID 128 (L): CB 41.980 41.980 41.459 0.521 RESID 128 (L): H 8.530 8.530 7.552 0.978 RESID 129 (L): N 119.210 119.210 118.832 0.378 RESID 129 (L): HA 3.820 3.820 3.861 -0.041 RESID 129 (L): C 180.680 180.680 179.555 1.125 RESID 129 (L): CA 58.370 58.370 58.226 0.144 RESID 129 (L): CB 40.870 40.870 41.643 -0.773 RESID 129 (L): H 8.300 8.300 7.761 0.539 RESID 130 (Q): N 121.110 121.110 118.838 2.272 RESID 130 (Q): HA 4.040 4.040 4.003 0.037 RESID 130 (Q): C 177.160 177.160 177.917 -0.757 RESID 130 (Q): CA 58.580 58.580 58.547 0.033 RESID 130 (Q): CB 28.870 28.870 28.811 0.059 RESID 130 (Q): H 8.040 8.040 8.019 0.021 RESID 131 (S): N 112.190 112.190 113.427 -1.237 RESID 131 (S): HA 4.370 4.370 4.558 -0.188 RESID 131 (S): C 171.790 171.790 173.646 -1.856 RESID 131 (S): CA 58.070 58.070 58.418 -0.348 RESID 131 (S): CB 63.830 63.830 63.580 0.250 RESID 131 (S): H 7.550 7.550 7.903 -0.353 RESID 132 (N): N 112.660 112.660 116.576 -3.916 RESID 132 (N): HA 4.180 4.180 4.307 -0.127 RESID 132 (N): C 173.080 173.080 173.955 -0.875 RESID 132 (N): CA 53.930 53.930 54.406 -0.476 RESID 132 (N): CB 36.330 36.330 36.641 -0.311 RESID 132 (N): H 7.640 7.640 7.865 -0.225 RESID 133 (Y): N 114.580 114.580 118.148 -3.568 RESID 133 (Y): HA 5.180 5.180 4.771 0.409 RESID 133 (Y): CA 54.800 54.800 55.750 -0.950 RESID 133 (Y): CB 38.990 38.990 37.717 1.273 RESID 133 (Y): H 8.300 8.300 8.391 -0.091 RESID 134 (P): HA 4.020 4.020 4.139 -0.119 RESID 134 (P): CA 65.560 65.560 65.954 -0.394 RESID 134 (P): CB 31.810 31.810 31.974 -0.164 RESID 135 (Q): HA 3.860 3.860 4.129 -0.269 RESID 135 (Q): C 177.590 177.590 178.479 -0.889 RESID 135 (Q): CA 58.740 58.740 59.187 -0.447 RESID 135 (Q): CB 26.860 26.860 28.345 -1.485 RESID 136 (Y): N 119.770 119.770 119.104 0.666 RESID 136 (Y): HA 4.740 4.740 4.298 0.442 RESID 136 (Y): C 178.360 178.360 178.358 0.002 RESID 136 (Y): CA 57.800 57.800 60.758 -2.958 RESID 136 (Y): CB 37.610 37.610 38.229 -0.619 RESID 136 (Y): H 7.190 7.190 8.141 -0.951 RESID 137 (V): N 120.150 120.150 119.301 0.849 RESID 137 (V): HA 3.380 3.380 3.697 -0.317 RESID 137 (V): C 176.300 176.300 178.191 -1.891 RESID 137 (V): CA 65.840 65.840 66.991 -1.151 RESID 137 (V): CB 31.210 31.210 31.534 -0.324 RESID 137 (V): H 7.090 7.090 7.630 -0.540 RESID 138 (V): N 116.790 116.790 120.263 -3.473 RESID 138 (V): HA 3.550 3.550 4.125 -0.575 RESID 138 (V): C 176.590 176.590 178.512 -1.922 RESID 138 (V): CA 66.890 66.890 66.620 0.270 RESID 138 (V): CB 32.060 32.060 30.849 1.211 RESID 138 (V): H 7.040 7.040 8.081 -1.041 RESID 139 (S): N 110.510 110.510 115.150 -4.640 RESID 139 (S): HA 4.120 4.120 4.218 -0.098 RESID 139 (S): C 177.270 177.270 176.123 1.147 RESID 139 (S): CA 61.080 61.080 61.730 -0.649 RESID 139 (S): CB 62.600 62.600 62.914 -0.314 RESID 139 (S): H 7.810 7.810 7.987 -0.177 RESID 140 (R): N 122.490 122.490 121.369 1.121 RESID 140 (R): HA 4.060 4.060 4.175 -0.115 RESID 140 (R): C 177.250 177.250 178.764 -1.514 RESID 140 (R): CA 60.200 60.200 58.998 1.202 RESID 140 (R): CB 30.130 30.130 30.470 -0.340 RESID 140 (R): H 7.680 7.680 7.799 -0.119 RESID 141 (F): N 119.580 119.580 120.620 -1.040 RESID 141 (F): HA 3.860 3.860 4.426 -0.566 RESID 141 (F): C 177.660 177.660 176.481 1.179 RESID 141 (F): CA 61.640 61.640 60.892 0.748 RESID 141 (F): CB 40.070 40.070 39.075 0.995 RESID 141 (F): H 8.730 8.730 8.442 0.288 RESID 142 (E): N 112.170 112.170 116.685 -4.515 RESID 142 (E): HA 3.950 3.950 4.127 -0.177 RESID 142 (E): C 176.440 176.440 176.901 -0.461 RESID 142 (E): CA 56.150 56.150 57.161 -1.011 RESID 142 (E): CB 29.520 29.520 30.112 -0.592 RESID 142 (E): H 7.390 7.390 7.879 -0.489 RESID 143 (T): N 121.890 121.890 118.710 3.180 RESID 143 (T): HA 4.340 4.340 4.588 -0.248 RESID 143 (T): CA 61.900 61.900 59.725 2.175 RESID 143 (T): CB 69.700 69.700 68.769 0.931 RESID 143 (T): H 7.840 7.840 7.576 0.264 RESID 144 (P): HA 4.170 4.170 4.201 -0.031 RESID 144 (P): CA 63.510 63.510 63.987 -0.477 RESID 144 (P): CB 31.810 31.810 31.788 0.021 RESID 145 (G): C 173.780 173.780 174.595 -0.815 RESID 145 (G): CA 44.870 44.870 44.964 -0.094 RESID 146 (I): N 120.790 120.790 121.155 -0.365 RESID 146 (I): HA 4.030 4.030 4.117 -0.087 RESID 146 (I): C 176.380 176.380 174.838 1.542 RESID 146 (I): CA 60.980 60.980 60.606 0.374 RESID 146 (I): CB 36.220 36.220 39.569 -3.349 RESID 146 (I): H 7.000 7.000 7.445 -0.445 RESID 147 (A): N 132.190 132.190 128.705 3.485 RESID 147 (A): HA 4.030 4.030 4.266 -0.236 RESID 147 (A): C 175.470 175.470 176.142 -0.672 RESID 147 (A): CA 53.420 53.420 52.615 0.805 RESID 147 (A): CB 20.470 20.470 19.551 0.919 RESID 147 (A): H 8.110 8.110 8.398 -0.288 RESID 148 (S): N 111.100 111.100 114.494 -3.394 RESID 148 (S): HA 4.940 4.940 4.799 0.141 RESID 148 (S): C 172.190 172.190 173.264 -1.074 RESID 148 (S): CA 55.480 55.480 57.572 -2.092 RESID 148 (S): CB 65.360 65.360 64.862 0.498 RESID 148 (S): H 8.150 8.150 8.203 -0.053 RESID 149 (S): N 113.180 113.180 117.175 -3.995 RESID 149 (S): HA 4.950 4.950 5.058 -0.108 RESID 149 (S): CA 56.010 56.010 54.509 1.501 RESID 149 (S): CB 62.720 62.720 64.740 -2.020 RESID 149 (S): H 7.840 7.840 7.739 0.102 RESID 150 (P): HA 4.290 4.290 4.137 0.153 RESID 150 (P): CA 66.490 66.490 66.005 0.485 RESID 150 (P): CB 31.440 31.440 31.740 -0.300 RESID 151 (E): HA 4.090 4.090 4.229 -0.139 RESID 151 (E): C 179.370 179.370 179.006 0.364 RESID 151 (E): CA 59.680 59.680 59.334 0.346 RESID 151 (E): CB 29.890 29.890 29.337 0.553 RESID 152 (C): N 116.520 116.520 117.685 -1.165 RESID 152 (C): HA 4.240 4.240 3.868 0.372 RESID 152 (C): C 176.560 176.560 176.904 -0.344 RESID 152 (C): CA 65.170 65.170 63.575 1.595 RESID 152 (C): CB 28.360 28.360 26.948 1.412 RESID 152 (C): H 7.710 7.710 7.722 -0.012 RESID 153 (M): N 118.160 118.160 119.262 -1.102 RESID 153 (M): HA 3.880 3.880 3.688 0.192 RESID 153 (M): C 177.380 177.380 178.175 -0.795 RESID 153 (M): CA 59.500 59.500 59.850 -0.350 RESID 153 (M): CB 32.780 32.780 32.194 0.586 RESID 153 (M): H 8.490 8.490 8.172 0.318 RESID 154 (E): N 119.660 119.660 119.719 -0.059 RESID 154 (E): HA 3.860 3.860 3.958 -0.098 RESID 154 (E): C 179.260 179.260 179.330 -0.070 RESID 154 (E): CA 59.880 59.880 59.432 0.448 RESID 154 (E): CB 29.780 29.780 29.520 0.260 RESID 154 (E): H 8.150 8.150 7.746 0.404 RESID 155 (L): N 121.910 121.910 120.055 1.855 RESID 155 (L): HA 4.050 4.050 3.989 0.061 RESID 155 (L): C 177.760 177.760 179.137 -1.377 RESID 155 (L): CA 57.790 57.790 57.789 0.001 RESID 155 (L): CB 41.380 41.380 41.691 -0.311 RESID 155 (L): H 7.580 7.580 7.681 -0.101 RESID 156 (Y): N 121.320 121.320 119.527 1.793 RESID 156 (Y): HA 3.710 3.710 3.881 -0.171 RESID 156 (Y): C 176.130 176.130 177.290 -1.160 RESID 156 (Y): CA 59.650 59.650 60.966 -1.316 RESID 156 (Y): CB 38.370 38.370 37.580 0.790 RESID 156 (Y): H 8.130 8.130 7.900 0.230 RESID 157 (M): N 117.770 117.770 119.733 -1.963 RESID 157 (M): HA 3.430 3.430 3.583 -0.153 RESID 157 (M): C 177.560 177.560 177.907 -0.347 RESID 157 (M): CA 59.590 59.590 59.792 -0.202 RESID 157 (M): CB 32.830 32.830 32.399 0.431 RESID 157 (M): H 8.320 8.320 8.030 0.290 RESID 158 (E): N 119.230 119.230 118.584 0.646 RESID 158 (E): HA 3.930 3.930 3.845 0.085 RESID 158 (E): C 178.310 178.310 178.728 -0.418 RESID 158 (E): CA 58.880 58.880 59.258 -0.378 RESID 158 (E): CB 28.660 28.660 29.352 -0.692 RESID 158 (E): H 7.560 7.560 7.839 -0.279 RESID 159 (A): N 122.050 122.050 122.243 -0.193 RESID 159 (A): HA 3.620 3.620 4.035 -0.415 RESID 159 (A): C 178.620 178.620 179.641 -1.021 RESID 159 (A): CA 55.600 55.600 55.041 0.559 RESID 159 (A): CB 19.130 19.130 18.224 0.906 RESID 159 (A): H 8.100 8.100 7.606 0.494 RESID 160 (L): N 116.480 116.480 118.691 -2.211 RESID 160 (L): HA 3.490 3.490 3.682 -0.192 RESID 160 (L): C 179.580 179.580 179.337 0.243 RESID 160 (L): CA 57.340 57.340 57.844 -0.505 RESID 160 (L): CB 42.070 42.070 41.284 0.786 RESID 160 (L): H 8.230 8.230 7.652 0.578 RESID 161 (Q): N 117.810 117.810 117.498 0.312 RESID 161 (Q): HA 3.370 3.370 3.822 -0.452 RESID 161 (Q): C 179.560 179.560 178.866 0.694 RESID 161 (Q): CA 59.160 59.160 59.099 0.061 RESID 161 (Q): CB 28.170 28.170 28.400 -0.230 RESID 161 (Q): H 7.700 7.700 7.887 -0.187 RESID 162 (R): N 118.560 118.560 119.638 -1.078 RESID 162 (R): HA 3.990 3.990 4.075 -0.085 RESID 162 (R): C 178.470 178.470 178.476 -0.006 RESID 162 (R): CA 59.020 59.020 58.918 0.102 RESID 162 (R): CB 30.430 30.430 30.251 0.179 RESID 162 (R): H 8.040 8.040 7.726 0.314 RESID 163 (I): N 111.020 111.020 111.805 -0.785 RESID 163 (I): HA 4.430 4.430 4.386 0.044 RESID 163 (I): CA 61.110 61.110 60.599 0.511 RESID 163 (I): CB 37.590 37.590 36.974 0.616 RESID 163 (I): H 7.360 7.360 7.569 -0.209 RESID 164 (G): C 174.840 174.840 174.627 0.213 RESID 164 (G): CA 45.650 45.650 45.559 0.091 RESID 165 (R): N 124.060 124.060 121.942 2.118 RESID 165 (R): HA 4.500 4.500 4.545 -0.045 RESID 165 (R): CA 54.740 54.740 54.829 -0.089 RESID 165 (R): CB 28.930 28.930 29.120 -0.190 RESID 165 (R): H 8.030 8.030 7.839 0.191 RESID 166 (H): HA 4.310 4.310 4.324 -0.014 RESID 166 (H): CA 57.770 57.770 59.063 -1.293 RESID 166 (H): CB 31.680 31.680 29.863 1.817 RESID 167 (S): HA 4.240 4.240 3.891 0.349 RESID 167 (S): CA 61.260 61.260 61.813 -0.553 RESID 167 (S): CB 62.220 62.220 62.551 -0.331 RESID 168 (E): HA 3.990 3.990 3.976 0.014 RESID 168 (E): CA 59.600 59.600 58.986 0.614 RESID 168 (E): CB 29.840 29.840 29.268 0.572 RESID 169 (A): HA 3.750 3.750 3.764 -0.013 RESID 169 (A): C 178.850 178.850 179.178 -0.328 RESID 169 (A): CA 55.080 55.080 55.417 -0.337 RESID 169 (A): CB 18.430 18.430 18.080 0.350 RESID 169 (A): H 7.630 7.630 7.334 0.296 RESID 170 (D): N 118.200 118.200 119.135 -0.935 RESID 170 (D): HA 4.360 4.360 4.257 0.103 RESID 170 (D): C 177.860 177.860 178.311 -0.451 RESID 170 (D): CA 56.720 56.720 57.247 -0.527 RESID 170 (D): CB 40.630 40.630 40.334 0.296 RESID 170 (D): H 8.130 8.130 7.912 0.218 RESID 171 (A): N 122.450 122.450 123.107 -0.657 RESID 171 (A): HA 4.090 4.090 4.076 0.014 RESID 171 (A): C 180.200 180.200 179.641 0.559 RESID 171 (A): CA 54.630 54.630 54.926 -0.296 RESID 171 (A): CB 17.960 17.960 18.683 -0.723 RESID 171 (A): H 7.520 7.520 7.563 -0.043 RESID 172 (V): N 119.580 119.580 118.324 1.256 RESID 172 (V): HA 3.710 3.710 3.634 0.076 RESID 172 (V): CA 65.790 65.790 66.621 -0.831 RESID 172 (V): CB 31.480 31.480 30.839 0.641 RESID 172 (V): H 7.620 7.620 7.781 -0.161 RESID 173 (R): HA 3.800 3.800 3.900 -0.100 RESID 173 (R): CA 59.370 59.370 60.196 -0.826 RESID 173 (R): CB 29.730 29.730 29.874 -0.144 RESID 173 (R): H 8.090 8.090 7.958 0.132 RESID 174 (Q): HA 4.040 4.040 3.964 0.076 RESID 174 (Q): CA 58.120 58.120 58.969 -0.849 RESID 174 (Q): CB 28.840 28.840 28.389 0.451 RESID 175 (N): HA 4.610 4.610 4.485 0.125 RESID 175 (N): CA 54.860 54.860 55.997 -1.137 RESID 175 (N): CB 38.810 38.810 38.681 0.130 RESID 176 (L): HA 4.140 4.140 4.010 0.130 RESID 176 (L): CA 56.680 56.680 57.209 -0.529 RESID 176 (L): CB 42.410 42.410 42.179 0.231 N HA C CA CB H RESID 99 (V): ----- -0.126 ----- 0.119 -0.115 ----- RESID 100 (S): ----- -0.406 ----- 1.003 -0.910 ----- RESID 101 (H): ----- 0.075 ----- 0.342 1.476 ----- RESID 102 (A): ----- 0.409 ----- -2.404 1.398 ----- RESID 103 (M): ----- 0.261 ----- -1.272 -0.204 ----- RESID 104 (L): ----- 0.078 ----- 1.024 0.483 ----- RESID 105 (A): ----- 0.062 ----- 0.200 -0.532 ----- RESID 106 (T): ----- 0.063 -0.428 -0.578 0.055 ----- RESID 107 (R): 0.545 -0.018 0.256 -0.900 -0.172 0.420 RESID 108 (E): 4.257 -1.090 -1.263 0.136 0.590 0.422 RESID 109 (Q): -1.332 -0.009 1.240 -0.278 -0.530 -0.248 RESID 110 (E): -0.781 -0.132 0.085 -0.065 0.214 0.135 RESID 111 (A): 0.853 -0.221 0.437 -0.098 -1.381 0.132 RESID 112 (N): -0.673 0.210 -1.151 -2.286 -0.474 -0.097 RESID 113 (K): 2.644 -0.028 -0.658 -0.497 -0.384 -0.123 RESID 114 (D): -1.894 0.062 0.759 -0.788 -1.146 -0.950 RESID 115 (L): -0.062 -0.535 -0.995 1.235 -0.496 -0.219 RESID 116 (T): -4.441 0.064 -0.595 -0.815 0.394 0.111 RESID 117 (S): -1.199 0.183 ----- -1.865 -0.957 -0.341 RESID 118 (P): ----- -0.145 ----- -0.687 -0.174 ----- RESID 119 (D): ----- -0.101 ----- -0.559 0.200 ----- RESID 120 (A): ----- 0.119 0.703 -0.658 -0.493 ----- RESID 121 (Q): -1.786 -0.179 -1.895 -1.458 -2.417 -0.691 RESID 122 (A): -2.684 -0.495 -0.502 0.177 -0.343 0.096 RESID 123 (A): -3.928 -0.146 1.009 -0.064 -0.257 -0.102 RESID 124 (F): -1.740 0.555 -0.351 -2.727 -0.021 -0.716 RESID 125 (Y): 0.513 0.487 0.258 -4.440 -0.272 0.662 RESID 126 (K): -2.050 -0.052 0.230 0.515 0.476 0.786 RESID 127 (L): -0.329 0.030 0.632 -0.582 0.163 -0.755 RESID 128 (L): 3.842 0.060 0.761 0.450 0.521 0.978 RESID 129 (L): 0.378 -0.041 1.125 0.144 -0.773 0.539 RESID 130 (Q): 2.272 0.037 -0.757 0.033 0.059 0.021 RESID 131 (S): -1.237 -0.188 -1.856 -0.348 0.250 -0.353 RESID 132 (N): -3.916 -0.127 -0.875 -0.476 -0.311 -0.225 RESID 133 (Y): -3.568 0.409 ----- -0.950 1.273 -0.091 RESID 134 (P): ----- -0.119 ----- -0.394 -0.164 ----- RESID 135 (Q): ----- -0.269 -0.889 -0.447 -1.485 ----- RESID 136 (Y): 0.666 0.442 0.002 -2.958 -0.619 -0.951 RESID 137 (V): 0.849 -0.317 -1.891 -1.151 -0.324 -0.540 RESID 138 (V): -3.473 -0.575 -1.922 0.270 1.211 -1.041 RESID 139 (S): -4.640 -0.098 1.147 -0.649 -0.314 -0.177 RESID 140 (R): 1.121 -0.115 -1.514 1.202 -0.340 -0.119 RESID 141 (F): -1.040 -0.566 1.179 0.748 0.995 0.288 RESID 142 (E): -4.515 -0.177 -0.461 -1.011 -0.592 -0.489 RESID 143 (T): 3.180 -0.248 ----- 2.175 0.931 0.264 RESID 144 (P): ----- -0.031 ----- -0.477 0.021 ----- RESID 145 (G): ----- ----- -0.815 -0.094 ----- ----- RESID 146 (I): -0.365 -0.087 1.542 0.374 -3.349 -0.445 RESID 147 (A): 3.485 -0.236 -0.672 0.805 0.919 -0.288 RESID 148 (S): -3.394 0.141 -1.074 -2.092 0.498 -0.053 RESID 149 (S): -3.995 -0.108 ----- 1.501 -2.020 0.102 RESID 150 (P): ----- 0.153 ----- 0.485 -0.300 ----- RESID 151 (E): ----- -0.139 0.364 0.346 0.553 ----- RESID 152 (C): -1.165 0.372 -0.344 1.595 1.412 -0.012 RESID 153 (M): -1.102 0.192 -0.795 -0.350 0.586 0.318 RESID 154 (E): -0.059 -0.098 -0.070 0.448 0.260 0.404 RESID 155 (L): 1.855 0.061 -1.377 0.001 -0.311 -0.101 RESID 156 (Y): 1.793 -0.171 -1.160 -1.316 0.790 0.230 RESID 157 (M): -1.963 -0.153 -0.347 -0.202 0.431 0.290 RESID 158 (E): 0.646 0.085 -0.418 -0.378 -0.692 -0.279 RESID 159 (A): -0.193 -0.415 -1.021 0.559 0.906 0.494 RESID 160 (L): -2.211 -0.192 0.243 -0.505 0.786 0.578 RESID 161 (Q): 0.312 -0.452 0.694 0.061 -0.230 -0.187 RESID 162 (R): -1.078 -0.085 -0.006 0.102 0.179 0.314 RESID 163 (I): -0.785 0.044 ----- 0.511 0.616 -0.209 RESID 164 (G): ----- ----- 0.213 0.091 ----- ----- RESID 165 (R): 2.118 -0.045 ----- -0.089 -0.190 0.191 RESID 166 (H): ----- -0.014 ----- -1.293 1.817 ----- RESID 167 (S): ----- 0.349 ----- -0.553 -0.331 ----- RESID 168 (E): ----- 0.014 ----- 0.614 0.572 ----- RESID 169 (A): ----- -0.013 -0.328 -0.337 0.350 0.296 RESID 170 (D): -0.935 0.103 -0.451 -0.527 0.296 0.218 RESID 171 (A): -0.657 0.014 0.559 -0.296 -0.723 -0.043 RESID 172 (V): 1.256 0.076 ----- -0.831 0.641 -0.161 RESID 173 (R): ----- -0.100 ----- -0.826 -0.144 0.132 RESID 174 (Q): ----- 0.076 ----- -0.849 0.451 ----- RESID 175 (N): ----- 0.125 ----- -1.137 0.130 ----- RESID 176 (L): ----- 0.130 ----- -0.529 0.231 ----- DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 52 Average Difference: 0.589 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 81 Average Difference: 0.040 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 52 Average Difference: 0.259 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 79 Average Difference: 0.327 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 77 Average Difference: 0.024 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 54 Average Difference: 0.029 +/- 0.435 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.615 -0.345 RESID 98 (A): CA 52.680 52.680 51.943 0.737 RESID 98 (A): CB 19.140 19.140 19.441 -0.301 RESID 99 (V): HA 4.090 4.090 4.197 -0.107 RESID 99 (V): CA 62.090 62.090 62.012 0.078 RESID 99 (V): CB 32.910 32.910 33.675 -0.765 RESID 100 (S): HA 4.440 4.440 4.705 -0.265 RESID 100 (S): CA 58.220 58.220 57.388 0.832 RESID 100 (S): CB 63.900 63.900 65.687 -1.787 RESID 101 (H): HA 4.320 4.320 4.289 0.031 RESID 101 (H): CA 59.360 59.360 57.809 1.551 RESID 101 (H): CB 30.560 30.560 28.901 1.659 RESID 102 (A): HA 4.290 4.290 4.009 0.281 RESID 102 (A): CA 52.270 52.270 54.651 -2.381 RESID 102 (A): CB 19.120 19.120 17.984 1.136 RESID 103 (M): HA 4.290 4.290 4.008 0.282 RESID 103 (M): CA 57.500 57.500 59.340 -1.840 RESID 103 (M): CB 32.270 32.270 32.191 0.078 RESID 104 (L): HA 3.990 3.990 3.957 0.033 RESID 104 (L): CA 58.660 58.660 57.597 1.063 RESID 104 (L): CB 41.730 41.730 41.194 0.536 RESID 105 (A): HA 4.070 4.070 4.025 0.045 RESID 105 (A): CA 55.050 55.050 54.862 0.188 RESID 105 (A): CB 17.860 17.860 18.416 -0.556 RESID 106 (T): HA 3.870 3.870 3.835 0.035 RESID 106 (T): C 176.470 176.470 176.921 -0.451 RESID 106 (T): CA 66.390 66.390 66.893 -0.503 RESID 106 (T): CB 68.680 68.680 68.662 0.018 RESID 107 (R): N 120.110 120.110 119.931 0.179 RESID 107 (R): HA 4.000 4.000 4.273 -0.273 RESID 107 (R): C 178.780 178.780 178.793 -0.013 RESID 107 (R): CA 57.640 57.640 58.403 -0.763 RESID 107 (R): CB 29.310 29.310 29.473 -0.163 RESID 107 (R): H 8.110 8.110 7.740 0.370 RESID 108 (E): N 124.150 124.150 120.265 3.885 RESID 108 (E): HA 2.170 2.170 3.292 -1.122 RESID 108 (E): C 177.220 177.220 178.531 -1.311 RESID 108 (E): CA 59.130 59.130 59.290 -0.160 RESID 108 (E): CB 29.670 29.670 29.182 0.488 RESID 108 (E): H 8.330 8.330 7.993 0.337 RESID 109 (Q): N 117.750 117.750 119.169 -1.419 RESID 109 (Q): HA 3.860 3.860 3.877 -0.017 RESID 109 (Q): C 179.570 179.570 178.299 1.271 RESID 109 (Q): CA 58.840 58.840 59.148 -0.308 RESID 109 (Q): CB 28.060 28.060 28.574 -0.514 RESID 109 (Q): H 7.670 7.670 7.906 -0.236 RESID 110 (E): N 118.560 118.560 119.391 -0.831 RESID 110 (E): HA 3.790 3.790 3.920 -0.130 RESID 110 (E): C 178.860 178.860 178.785 0.075 RESID 110 (E): CA 59.060 59.060 59.104 -0.044 RESID 110 (E): CB 29.560 29.560 29.334 0.226 RESID 110 (E): H 7.820 7.820 7.713 0.107 RESID 111 (A): N 122.870 122.870 121.883 0.987 RESID 111 (A): HA 3.780 3.780 3.925 -0.145 RESID 111 (A): C 179.250 179.250 179.279 -0.029 RESID 111 (A): CA 54.770 54.770 54.781 -0.011 RESID 111 (A): CB 16.870 16.870 18.414 -1.544 RESID 111 (A): H 7.740 7.740 7.696 0.044 RESID 112 (N): N 114.500 114.500 114.992 -0.492 RESID 112 (N): HA 4.530 4.530 4.311 0.219 RESID 112 (N): C 176.280 176.280 177.350 -1.070 RESID 112 (N): CA 53.360 53.360 55.679 -2.320 RESID 112 (N): CB 37.970 37.970 38.097 -0.127 RESID 112 (N): H 7.910 7.910 8.015 -0.105 RESID 113 (K): N 120.590 120.590 119.324 1.266 RESID 113 (K): HA 4.020 4.020 4.042 -0.022 RESID 113 (K): C 176.340 176.340 176.879 -0.539 RESID 113 (K): CA 58.090 58.090 58.521 -0.431 RESID 113 (K): CB 32.620 32.620 33.069 -0.449 RESID 113 (K): H 7.500 7.500 7.711 -0.211 RESID 114 (D): N 116.100 116.100 117.760 -1.660 RESID 114 (D): HA 4.840 4.840 4.793 0.047 RESID 114 (D): C 176.000 176.000 175.263 0.737 RESID 114 (D): CA 52.600 52.600 53.467 -0.867 RESID 114 (D): CB 40.470 40.470 41.545 -1.075 RESID 114 (D): H 6.850 6.850 7.834 -0.984 RESID 115 (L): N 123.860 123.860 123.533 0.327 RESID 115 (L): HA 4.070 4.070 4.637 -0.567 RESID 115 (L): C 176.310 176.310 176.955 -0.645 RESID 115 (L): CA 57.060 57.060 55.782 1.278 RESID 115 (L): CB 41.640 41.640 41.940 -0.300 RESID 115 (L): H 8.430 8.430 8.560 -0.130 RESID 116 (T): N 103.540 103.540 108.202 -4.662 RESID 116 (T): HA 4.350 4.350 4.303 0.047 RESID 116 (T): C 174.280 174.280 174.703 -0.423 RESID 116 (T): CA 61.720 61.720 62.512 -0.792 RESID 116 (T): CB 69.100 69.100 68.678 0.422 RESID 116 (T): H 7.910 7.910 7.806 0.104 RESID 117 (S): N 116.860 116.860 117.195 -0.335 RESID 117 (S): HA 5.080 5.080 4.868 0.212 RESID 117 (S): CA 52.970 52.970 54.938 -1.968 RESID 117 (S): CB 63.040 63.040 64.185 -1.145 RESID 117 (S): H 7.230 7.230 7.539 -0.309 RESID 118 (P): HA 4.090 4.090 4.228 -0.138 RESID 118 (P): CA 64.550 64.550 65.227 -0.677 RESID 118 (P): CB 31.750 31.750 31.914 -0.164 RESID 119 (D): HA 4.220 4.220 4.329 -0.109 RESID 119 (D): CA 56.940 56.940 57.488 -0.548 RESID 119 (D): CB 40.060 40.060 39.866 0.194 RESID 120 (A): HA 4.040 4.040 4.021 0.019 RESID 120 (A): C 180.430 180.430 180.054 0.376 RESID 120 (A): CA 54.430 54.430 55.011 -0.581 RESID 120 (A): CB 18.050 18.050 18.402 -0.352 RESID 121 (Q): N 116.200 116.200 118.004 -1.804 RESID 121 (Q): HA 3.850 3.850 4.019 -0.169 RESID 121 (Q): C 176.830 176.830 178.726 -1.896 RESID 121 (Q): CA 56.780 56.780 58.228 -1.448 RESID 121 (Q): CB 25.600 25.600 28.018 -2.418 RESID 121 (Q): H 7.220 7.220 7.922 -0.702 RESID 122 (A): N 120.300 120.300 122.881 -2.581 RESID 122 (A): HA 3.850 3.850 4.322 -0.472 RESID 122 (A): C 179.170 179.170 179.638 -0.468 RESID 122 (A): CA 55.420 55.420 55.228 0.192 RESID 122 (A): CB 18.050 18.050 18.371 -0.321 RESID 122 (A): H 8.430 8.430 8.316 0.114 RESID 123 (A): N 117.590 117.590 121.663 -4.073 RESID 123 (A): HA 3.980 3.980 4.049 -0.069 RESID 123 (A): C 180.410 180.410 179.065 1.345 RESID 123 (A): CA 54.970 54.970 55.092 -0.122 RESID 123 (A): CB 18.030 18.030 18.464 -0.434 RESID 123 (A): H 7.630 7.630 7.715 -0.085 RESID 124 (F): N 118.510 118.510 120.252 -1.742 RESID 124 (F): HA 4.630 4.630 4.073 0.557 RESID 124 (F): C 176.900 176.900 177.292 -0.392 RESID 124 (F): CA 57.840 57.840 60.675 -2.835 RESID 124 (F): CB 38.720 38.720 38.752 -0.032 RESID 124 (F): H 7.100 7.100 7.838 -0.738 RESID 125 (Y): N 118.670 118.670 118.192 0.478 RESID 125 (Y): HA 4.250 4.250 3.783 0.467 RESID 125 (Y): C 178.370 178.370 178.128 0.242 RESID 125 (Y): CA 57.920 57.920 62.410 -4.490 RESID 125 (Y): CB 37.580 37.580 37.852 -0.272 RESID 125 (Y): H 9.030 9.030 8.481 0.549 RESID 126 (K): N 117.050 117.050 119.221 -2.171 RESID 126 (K): HA 3.870 3.870 3.928 -0.058 RESID 126 (K): C 179.030 179.030 178.851 0.179 RESID 126 (K): CA 60.560 60.560 60.172 0.388 RESID 126 (K): CB 32.770 32.770 32.357 0.413 RESID 126 (K): H 8.630 8.630 7.840 0.790 RESID 127 (L): N 119.510 119.510 119.917 -0.407 RESID 127 (L): HA 4.230 4.230 3.971 0.259 RESID 127 (L): C 180.090 180.090 179.051 1.039 RESID 127 (L): CA 57.190 57.190 58.041 -0.852 RESID 127 (L): CB 41.890 41.890 41.670 0.220 RESID 127 (L): H 7.050 7.050 7.861 -0.811 RESID 128 (L): N 122.840 122.840 119.092 3.748 RESID 128 (L): HA 3.840 3.840 3.778 0.062 RESID 128 (L): C 179.900 179.900 179.125 0.775 RESID 128 (L): CA 58.340 58.340 57.917 0.423 RESID 128 (L): CB 41.980 41.980 41.473 0.507 RESID 128 (L): H 8.530 8.530 7.614 0.916 RESID 129 (L): N 119.210 119.210 118.822 0.388 RESID 129 (L): HA 3.820 3.820 3.873 -0.053 RESID 129 (L): C 180.680 180.680 179.485 1.195 RESID 129 (L): CA 58.370 58.370 58.204 0.166 RESID 129 (L): CB 40.870 40.870 41.562 -0.692 RESID 129 (L): H 8.300 8.300 7.784 0.516 RESID 130 (Q): N 121.110 121.110 119.120 1.990 RESID 130 (Q): HA 4.040 4.040 4.018 0.022 RESID 130 (Q): C 177.160 177.160 178.096 -0.936 RESID 130 (Q): CA 58.580 58.580 58.619 -0.039 RESID 130 (Q): CB 28.870 28.870 28.793 0.077 RESID 130 (Q): H 8.040 8.040 8.048 -0.008 RESID 131 (S): N 112.190 112.190 112.552 -0.362 RESID 131 (S): HA 4.370 4.370 4.577 -0.207 RESID 131 (S): C 171.790 171.790 173.930 -2.140 RESID 131 (S): CA 58.070 58.070 58.457 -0.387 RESID 131 (S): CB 63.830 63.830 63.382 0.448 RESID 131 (S): H 7.550 7.550 8.001 -0.451 RESID 132 (N): N 112.660 112.660 118.446 -5.786 RESID 132 (N): HA 4.180 4.180 4.273 -0.093 RESID 132 (N): C 173.080 173.080 173.722 -0.642 RESID 132 (N): CA 53.930 53.930 54.484 -0.554 RESID 132 (N): CB 36.330 36.330 36.353 -0.023 RESID 132 (N): H 7.640 7.640 7.823 -0.183 RESID 133 (Y): N 114.580 114.580 118.219 -3.639 RESID 133 (Y): HA 5.180 5.180 4.777 0.403 RESID 133 (Y): CA 54.800 54.800 55.636 -0.836 RESID 133 (Y): CB 38.990 38.990 37.672 1.318 RESID 133 (Y): H 8.300 8.300 8.289 0.011 RESID 134 (P): HA 4.020 4.020 4.169 -0.149 RESID 134 (P): CA 65.560 65.560 65.488 0.072 RESID 134 (P): CB 31.810 31.810 32.020 -0.210 RESID 135 (Q): HA 3.860 3.860 4.118 -0.258 RESID 135 (Q): C 177.590 177.590 178.820 -1.230 RESID 135 (Q): CA 58.740 58.740 59.408 -0.668 RESID 135 (Q): CB 26.860 26.860 28.125 -1.265 RESID 136 (Y): N 119.770 119.770 119.107 0.663 RESID 136 (Y): HA 4.740 4.740 4.341 0.399 RESID 136 (Y): C 178.360 178.360 178.184 0.176 RESID 136 (Y): CA 57.800 57.800 60.808 -3.008 RESID 136 (Y): CB 37.610 37.610 37.875 -0.265 RESID 136 (Y): H 7.190 7.190 8.084 -0.894 RESID 137 (V): N 120.150 120.150 119.689 0.461 RESID 137 (V): HA 3.380 3.380 3.710 -0.330 RESID 137 (V): C 176.300 176.300 177.953 -1.653 RESID 137 (V): CA 65.840 65.840 67.504 -1.664 RESID 137 (V): CB 31.210 31.210 31.413 -0.203 RESID 137 (V): H 7.090 7.090 7.685 -0.595 RESID 138 (V): N 116.790 116.790 120.075 -3.285 RESID 138 (V): HA 3.550 3.550 3.837 -0.287 RESID 138 (V): C 176.590 176.590 178.073 -1.483 RESID 138 (V): CA 66.890 66.890 67.400 -0.510 RESID 138 (V): CB 32.060 32.060 31.422 0.638 RESID 138 (V): H 7.040 7.040 7.964 -0.924 RESID 139 (S): N 110.510 110.510 114.545 -4.035 RESID 139 (S): HA 4.120 4.120 4.170 -0.050 RESID 139 (S): C 177.270 177.270 176.122 1.148 RESID 139 (S): CA 61.080 61.080 61.673 -0.593 RESID 139 (S): CB 62.600 62.600 62.762 -0.162 RESID 139 (S): H 7.810 7.810 7.910 -0.100 RESID 140 (R): N 122.490 122.490 121.007 1.483 RESID 140 (R): HA 4.060 4.060 4.145 -0.085 RESID 140 (R): C 177.250 177.250 178.892 -1.642 RESID 140 (R): CA 60.200 60.200 58.991 1.209 RESID 140 (R): CB 30.130 30.130 30.435 -0.305 RESID 140 (R): H 7.680 7.680 7.766 -0.086 RESID 141 (F): N 119.580 119.580 120.443 -0.863 RESID 141 (F): HA 3.860 3.860 4.356 -0.496 RESID 141 (F): C 177.660 177.660 176.468 1.192 RESID 141 (F): CA 61.640 61.640 60.840 0.799 RESID 141 (F): CB 40.070 40.070 38.949 1.121 RESID 141 (F): H 8.730 8.730 8.318 0.412 RESID 142 (E): N 112.170 112.170 116.719 -4.549 RESID 142 (E): HA 3.950 3.950 4.176 -0.226 RESID 142 (E): C 176.440 176.440 176.962 -0.522 RESID 142 (E): CA 56.150 56.150 57.254 -1.104 RESID 142 (E): CB 29.520 29.520 30.090 -0.570 RESID 142 (E): H 7.390 7.390 7.798 -0.408 RESID 143 (T): N 121.890 121.890 118.711 3.179 RESID 143 (T): HA 4.340 4.340 4.598 -0.258 RESID 143 (T): CA 61.900 61.900 59.760 2.140 RESID 143 (T): CB 69.700 69.700 68.840 0.860 RESID 143 (T): H 7.840 7.840 7.567 0.273 RESID 144 (P): HA 4.170 4.170 4.232 -0.062 RESID 144 (P): CA 63.510 63.510 63.945 -0.435 RESID 144 (P): CB 31.810 31.810 31.810 0.000 RESID 145 (G): C 173.780 173.780 174.619 -0.839 RESID 145 (G): CA 44.870 44.870 44.967 -0.097 RESID 146 (I): N 120.790 120.790 121.256 -0.466 RESID 146 (I): HA 4.030 4.030 4.081 -0.051 RESID 146 (I): C 176.380 176.380 174.871 1.509 RESID 146 (I): CA 60.980 60.980 60.700 0.280 RESID 146 (I): CB 36.220 36.220 39.417 -3.197 RESID 146 (I): H 7.000 7.000 7.415 -0.415 RESID 147 (A): N 132.190 132.190 128.948 3.242 RESID 147 (A): HA 4.030 4.030 4.250 -0.220 RESID 147 (A): C 175.470 175.470 176.328 -0.858 RESID 147 (A): CA 53.420 53.420 52.696 0.724 RESID 147 (A): CB 20.470 20.470 19.646 0.824 RESID 147 (A): H 8.110 8.110 8.436 -0.326 RESID 148 (S): N 111.100 111.100 114.840 -3.740 RESID 148 (S): HA 4.940 4.940 4.734 0.206 RESID 148 (S): C 172.190 172.190 173.022 -0.832 RESID 148 (S): CA 55.480 55.480 57.502 -2.022 RESID 148 (S): CB 65.360 65.360 65.053 0.307 RESID 148 (S): H 8.150 8.150 8.138 0.012 RESID 149 (S): N 113.180 113.180 117.087 -3.907 RESID 149 (S): HA 4.950 4.950 5.008 -0.058 RESID 149 (S): CA 56.010 56.010 54.524 1.486 RESID 149 (S): CB 62.720 62.720 64.493 -1.773 RESID 149 (S): H 7.840 7.840 7.632 0.208 RESID 150 (P): HA 4.290 4.290 4.114 0.176 RESID 150 (P): CA 66.490 66.490 65.854 0.636 RESID 150 (P): CB 31.440 31.440 31.743 -0.303 RESID 151 (E): HA 4.090 4.090 3.979 0.111 RESID 151 (E): C 179.370 179.370 178.567 0.803 RESID 151 (E): CA 59.680 59.680 59.477 0.203 RESID 151 (E): CB 29.890 29.890 29.299 0.591 RESID 152 (C): N 116.520 116.520 116.978 -0.458 RESID 152 (C): HA 4.240 4.240 3.799 0.441 RESID 152 (C): C 176.560 176.560 177.153 -0.593 RESID 152 (C): CA 65.170 65.170 63.376 1.794 RESID 152 (C): CB 28.360 28.360 27.191 1.169 RESID 152 (C): H 7.710 7.710 7.702 0.008 RESID 153 (M): N 118.160 118.160 119.155 -0.995 RESID 153 (M): HA 3.880 3.880 3.747 0.133 RESID 153 (M): C 177.380 177.380 178.152 -0.772 RESID 153 (M): CA 59.500 59.500 59.738 -0.238 RESID 153 (M): CB 32.780 32.780 32.232 0.548 RESID 153 (M): H 8.490 8.490 8.075 0.415 RESID 154 (E): N 119.660 119.660 119.718 -0.058 RESID 154 (E): HA 3.860 3.860 3.939 -0.079 RESID 154 (E): C 179.260 179.260 179.324 -0.064 RESID 154 (E): CA 59.880 59.880 59.408 0.472 RESID 154 (E): CB 29.780 29.780 29.497 0.283 RESID 154 (E): H 8.150 8.150 7.727 0.423 RESID 155 (L): N 121.910 121.910 120.129 1.781 RESID 155 (L): HA 4.050 4.050 3.971 0.079 RESID 155 (L): C 177.760 177.760 179.072 -1.312 RESID 155 (L): CA 57.790 57.790 57.834 -0.044 RESID 155 (L): CB 41.380 41.380 41.663 -0.283 RESID 155 (L): H 7.580 7.580 7.676 -0.096 RESID 156 (Y): N 121.320 121.320 119.512 1.808 RESID 156 (Y): HA 3.710 3.710 3.915 -0.205 RESID 156 (Y): C 176.130 176.130 177.310 -1.180 RESID 156 (Y): CA 59.650 59.650 60.233 -0.583 RESID 156 (Y): CB 38.370 38.370 37.458 0.912 RESID 156 (Y): H 8.130 8.130 7.844 0.286 RESID 157 (M): N 117.770 117.770 119.656 -1.886 RESID 157 (M): HA 3.430 3.430 3.513 -0.083 RESID 157 (M): C 177.560 177.560 177.900 -0.340 RESID 157 (M): CA 59.590 59.590 59.792 -0.202 RESID 157 (M): CB 32.830 32.830 32.324 0.506 RESID 157 (M): H 8.320 8.320 7.860 0.460 RESID 158 (E): N 119.230 119.230 118.890 0.340 RESID 158 (E): HA 3.930 3.930 4.066 -0.136 RESID 158 (E): C 178.310 178.310 178.943 -0.633 RESID 158 (E): CA 58.880 58.880 59.252 -0.372 RESID 158 (E): CB 28.660 28.660 29.409 -0.749 RESID 158 (E): H 7.560 7.560 7.771 -0.211 RESID 159 (A): N 122.050 122.050 122.265 -0.215 RESID 159 (A): HA 3.620 3.620 4.046 -0.426 RESID 159 (A): C 178.620 178.620 179.658 -1.038 RESID 159 (A): CA 55.600 55.600 55.065 0.535 RESID 159 (A): CB 19.130 19.130 18.275 0.855 RESID 159 (A): H 8.100 8.100 7.672 0.428 RESID 160 (L): N 116.480 116.480 118.602 -2.122 RESID 160 (L): HA 3.490 3.490 3.683 -0.193 RESID 160 (L): C 179.580 179.580 179.294 0.286 RESID 160 (L): CA 57.340 57.340 57.835 -0.495 RESID 160 (L): CB 42.070 42.070 41.270 0.800 RESID 160 (L): H 8.230 8.230 7.747 0.483 RESID 161 (Q): N 117.810 117.810 117.714 0.096 RESID 161 (Q): HA 3.370 3.370 3.769 -0.399 RESID 161 (Q): C 179.560 179.560 179.058 0.502 RESID 161 (Q): CA 59.160 59.160 58.998 0.162 RESID 161 (Q): CB 28.170 28.170 28.298 -0.128 RESID 161 (Q): H 7.700 7.700 7.770 -0.070 RESID 162 (R): N 118.560 118.560 119.606 -1.046 RESID 162 (R): HA 3.990 3.990 4.038 -0.048 RESID 162 (R): C 178.470 178.470 178.441 0.029 RESID 162 (R): CA 59.020 59.020 58.892 0.127 RESID 162 (R): CB 30.430 30.430 30.223 0.207 RESID 162 (R): H 8.040 8.040 7.681 0.359 RESID 163 (I): N 111.020 111.020 111.735 -0.715 RESID 163 (I): HA 4.430 4.430 4.341 0.089 RESID 163 (I): CA 61.110 61.110 60.602 0.508 RESID 163 (I): CB 37.590 37.590 36.926 0.664 RESID 163 (I): H 7.360 7.360 7.539 -0.179 RESID 164 (G): C 174.840 174.840 174.500 0.340 RESID 164 (G): CA 45.650 45.650 45.309 0.341 RESID 165 (R): N 124.060 124.060 120.485 3.575 RESID 165 (R): HA 4.500 4.500 4.397 0.103 RESID 165 (R): CA 54.740 54.740 54.781 -0.041 RESID 165 (R): CB 28.930 28.930 29.074 -0.144 RESID 165 (R): H 8.030 8.030 7.649 0.381 RESID 166 (H): HA 4.310 4.310 4.226 0.084 RESID 166 (H): CA 57.770 57.770 60.416 -2.646 RESID 166 (H): CB 31.680 31.680 29.890 1.790 RESID 167 (S): HA 4.240 4.240 4.086 0.154 RESID 167 (S): CA 61.260 61.260 62.217 -0.957 RESID 167 (S): CB 62.220 62.220 62.866 -0.646 RESID 168 (E): HA 3.990 3.990 4.007 -0.017 RESID 168 (E): CA 59.600 59.600 59.033 0.567 RESID 168 (E): CB 29.840 29.840 29.356 0.484 RESID 169 (A): HA 3.750 3.750 3.704 0.046 RESID 169 (A): C 178.850 178.850 179.143 -0.293 RESID 169 (A): CA 55.080 55.080 55.411 -0.331 RESID 169 (A): CB 18.430 18.430 18.056 0.374 RESID 169 (A): H 7.630 7.630 7.422 0.208 RESID 170 (D): N 118.200 118.200 119.185 -0.985 RESID 170 (D): HA 4.360 4.360 4.243 0.117 RESID 170 (D): C 177.860 177.860 178.326 -0.466 RESID 170 (D): CA 56.720 56.720 57.270 -0.550 RESID 170 (D): CB 40.630 40.630 40.315 0.315 RESID 170 (D): H 8.130 8.130 7.904 0.226 RESID 171 (A): N 122.450 122.450 122.820 -0.370 RESID 171 (A): HA 4.090 4.090 4.036 0.054 RESID 171 (A): C 180.200 180.200 179.589 0.611 RESID 171 (A): CA 54.630 54.630 54.977 -0.347 RESID 171 (A): CB 17.960 17.960 18.682 -0.722 RESID 171 (A): H 7.520 7.520 7.569 -0.049 RESID 172 (V): N 119.580 119.580 119.309 0.271 RESID 172 (V): HA 3.710 3.710 3.568 0.142 RESID 172 (V): CA 65.790 65.790 67.168 -1.378 RESID 172 (V): CB 31.480 31.480 31.046 0.434 RESID 172 (V): H 7.620 7.620 7.684 -0.064 RESID 173 (R): HA 3.800 3.800 3.917 -0.117 RESID 173 (R): CA 59.370 59.370 59.295 0.075 RESID 173 (R): CB 29.730 29.730 30.036 -0.306 RESID 173 (R): H 8.090 8.090 7.814 0.276 RESID 174 (Q): HA 4.040 4.040 4.048 -0.008 RESID 174 (Q): CA 58.120 58.120 58.597 -0.477 RESID 174 (Q): CB 28.840 28.840 28.712 0.128 RESID 175 (N): HA 4.610 4.610 4.579 0.031 RESID 175 (N): CA 54.860 54.860 54.535 0.326 RESID 175 (N): CB 38.810 38.810 38.888 -0.078 RESID 176 (L): HA 4.140 4.140 4.298 -0.158 RESID 176 (L): CA 56.680 56.680 55.285 1.395 RESID 176 (L): CB 42.410 42.410 42.462 -0.052 N HA C CA CB H RESID 99 (V): ----- -0.107 ----- 0.078 -0.765 ----- RESID 100 (S): ----- -0.265 ----- 0.832 -1.787 ----- RESID 101 (H): ----- 0.031 ----- 1.551 1.659 ----- RESID 102 (A): ----- 0.281 ----- -2.381 1.136 ----- RESID 103 (M): ----- 0.282 ----- -1.840 0.078 ----- RESID 104 (L): ----- 0.033 ----- 1.063 0.536 ----- RESID 105 (A): ----- 0.045 ----- 0.188 -0.556 ----- RESID 106 (T): ----- 0.035 -0.451 -0.503 0.018 ----- RESID 107 (R): 0.179 -0.273 -0.013 -0.763 -0.163 0.370 RESID 108 (E): 3.885 -1.122 -1.311 -0.160 0.488 0.337 RESID 109 (Q): -1.419 -0.017 1.271 -0.308 -0.514 -0.236 RESID 110 (E): -0.831 -0.130 0.075 -0.044 0.226 0.107 RESID 111 (A): 0.987 -0.145 -0.029 -0.011 -1.544 0.044 RESID 112 (N): -0.492 0.219 -1.070 -2.320 -0.127 -0.105 RESID 113 (K): 1.266 -0.022 -0.539 -0.431 -0.449 -0.211 RESID 114 (D): -1.660 0.047 0.737 -0.867 -1.075 -0.984 RESID 115 (L): 0.327 -0.567 -0.645 1.278 -0.300 -0.130 RESID 116 (T): -4.662 0.047 -0.423 -0.792 0.422 0.104 RESID 117 (S): -0.335 0.212 ----- -1.968 -1.145 -0.309 RESID 118 (P): ----- -0.138 ----- -0.677 -0.164 ----- RESID 119 (D): ----- -0.109 ----- -0.548 0.194 ----- RESID 120 (A): ----- 0.019 0.376 -0.581 -0.352 ----- RESID 121 (Q): -1.804 -0.169 -1.896 -1.448 -2.418 -0.702 RESID 122 (A): -2.581 -0.472 -0.468 0.192 -0.321 0.114 RESID 123 (A): -4.073 -0.069 1.345 -0.122 -0.434 -0.085 RESID 124 (F): -1.742 0.557 -0.392 -2.835 -0.032 -0.738 RESID 125 (Y): 0.478 0.467 0.242 -4.490 -0.272 0.549 RESID 126 (K): -2.171 -0.058 0.179 0.388 0.413 0.790 RESID 127 (L): -0.407 0.259 1.039 -0.852 0.220 -0.811 RESID 128 (L): 3.748 0.062 0.775 0.423 0.507 0.916 RESID 129 (L): 0.388 -0.053 1.195 0.166 -0.692 0.516 RESID 130 (Q): 1.990 0.022 -0.936 -0.039 0.077 -0.008 RESID 131 (S): -0.362 -0.207 -2.140 -0.387 0.448 -0.451 RESID 132 (N): -5.786 -0.093 -0.642 -0.554 -0.023 -0.183 RESID 133 (Y): -3.639 0.403 ----- -0.836 1.318 0.011 RESID 134 (P): ----- -0.149 ----- 0.072 -0.210 ----- RESID 135 (Q): ----- -0.258 -1.230 -0.668 -1.265 ----- RESID 136 (Y): 0.663 0.399 0.176 -3.008 -0.265 -0.894 RESID 137 (V): 0.461 -0.330 -1.653 -1.664 -0.203 -0.595 RESID 138 (V): -3.285 -0.287 -1.483 -0.510 0.638 -0.924 RESID 139 (S): -4.035 -0.050 1.148 -0.593 -0.162 -0.100 RESID 140 (R): 1.483 -0.085 -1.642 1.209 -0.305 -0.086 RESID 141 (F): -0.863 -0.496 1.192 0.799 1.121 0.412 RESID 142 (E): -4.549 -0.226 -0.522 -1.104 -0.570 -0.408 RESID 143 (T): 3.179 -0.258 ----- 2.140 0.860 0.273 RESID 144 (P): ----- -0.062 ----- -0.435 0.000 ----- RESID 145 (G): ----- ----- -0.839 -0.097 ----- ----- RESID 146 (I): -0.466 -0.051 1.509 0.280 -3.197 -0.415 RESID 147 (A): 3.242 -0.220 -0.858 0.724 0.824 -0.326 RESID 148 (S): -3.740 0.206 -0.832 -2.022 0.307 0.012 RESID 149 (S): -3.907 -0.058 ----- 1.486 -1.773 0.208 RESID 150 (P): ----- 0.176 ----- 0.636 -0.303 ----- RESID 151 (E): ----- 0.111 0.803 0.203 0.591 ----- RESID 152 (C): -0.458 0.441 -0.593 1.794 1.169 0.008 RESID 153 (M): -0.995 0.133 -0.772 -0.238 0.548 0.415 RESID 154 (E): -0.058 -0.079 -0.064 0.472 0.283 0.423 RESID 155 (L): 1.781 0.079 -1.312 -0.044 -0.283 -0.096 RESID 156 (Y): 1.808 -0.205 -1.180 -0.583 0.912 0.286 RESID 157 (M): -1.886 -0.083 -0.340 -0.202 0.506 0.460 RESID 158 (E): 0.340 -0.136 -0.633 -0.372 -0.749 -0.211 RESID 159 (A): -0.215 -0.426 -1.038 0.535 0.855 0.428 RESID 160 (L): -2.122 -0.193 0.286 -0.495 0.800 0.483 RESID 161 (Q): 0.096 -0.399 0.502 0.162 -0.128 -0.070 RESID 162 (R): -1.046 -0.048 0.029 0.127 0.207 0.359 RESID 163 (I): -0.715 0.089 ----- 0.508 0.664 -0.179 RESID 164 (G): ----- ----- 0.340 0.341 ----- ----- RESID 165 (R): 3.575 0.103 ----- -0.041 -0.144 0.381 RESID 166 (H): ----- 0.084 ----- -2.646 1.790 ----- RESID 167 (S): ----- 0.154 ----- -0.957 -0.646 ----- RESID 168 (E): ----- -0.017 ----- 0.567 0.484 ----- RESID 169 (A): ----- 0.046 -0.293 -0.331 0.374 0.208 RESID 170 (D): -0.985 0.117 -0.466 -0.550 0.315 0.226 RESID 171 (A): -0.370 0.054 0.611 -0.347 -0.722 -0.049 RESID 172 (V): 0.271 0.142 ----- -1.378 0.434 -0.064 RESID 173 (R): ----- -0.117 ----- 0.075 -0.306 0.276 RESID 174 (Q): ----- -0.008 ----- -0.477 0.128 ----- RESID 175 (N): ----- 0.031 ----- 0.326 -0.078 ----- RESID 176 (L): ----- -0.158 ----- 1.395 -0.052 ----- DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 52 Average Difference: 0.606 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 81 Average Difference: 0.033 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 52 Average Difference: 0.248 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 79 Average Difference: 0.301 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 77 Average Difference: 0.042 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 54 Average Difference: 0.012 +/- 0.430 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.539 -0.269 RESID 98 (A): CA 52.680 52.680 51.935 0.745 RESID 98 (A): CB 19.140 19.140 19.483 -0.343 RESID 99 (V): HA 4.090 4.090 4.295 -0.205 RESID 99 (V): CA 62.090 62.090 60.207 1.883 RESID 99 (V): CB 32.910 32.910 34.446 -1.536 RESID 100 (S): HA 4.440 4.440 4.440 -0.000 RESID 100 (S): CA 58.220 58.220 57.397 0.823 RESID 100 (S): CB 63.900 63.900 64.132 -0.232 RESID 101 (H): HA 4.320 4.320 4.246 0.074 RESID 101 (H): CA 59.360 59.360 58.784 0.576 RESID 101 (H): CB 30.560 30.560 29.648 0.912 RESID 102 (A): HA 4.290 4.290 4.054 0.236 RESID 102 (A): CA 52.270 52.270 54.737 -2.467 RESID 102 (A): CB 19.120 19.120 18.073 1.047 RESID 103 (M): HA 4.290 4.290 4.029 0.261 RESID 103 (M): CA 57.500 57.500 59.295 -1.795 RESID 103 (M): CB 32.270 32.270 32.139 0.131 RESID 104 (L): HA 3.990 3.990 3.954 0.036 RESID 104 (L): CA 58.660 58.660 57.592 1.068 RESID 104 (L): CB 41.730 41.730 41.226 0.504 RESID 105 (A): HA 4.070 4.070 3.999 0.071 RESID 105 (A): CA 55.050 55.050 54.895 0.155 RESID 105 (A): CB 17.860 17.860 18.324 -0.464 RESID 106 (T): HA 3.870 3.870 3.892 -0.022 RESID 106 (T): C 176.470 176.470 177.081 -0.611 RESID 106 (T): CA 66.390 66.390 66.627 -0.237 RESID 106 (T): CB 68.680 68.680 68.444 0.236 RESID 107 (R): N 120.110 120.110 119.653 0.457 RESID 107 (R): HA 4.000 4.000 4.071 -0.071 RESID 107 (R): C 178.780 178.780 178.689 0.091 RESID 107 (R): CA 57.640 57.640 58.561 -0.921 RESID 107 (R): CB 29.310 29.310 29.347 -0.037 RESID 107 (R): H 8.110 8.110 7.726 0.384 RESID 108 (E): N 124.150 124.150 120.002 4.148 RESID 108 (E): HA 2.170 2.170 3.303 -1.133 RESID 108 (E): C 177.220 177.220 178.641 -1.421 RESID 108 (E): CA 59.130 59.130 59.261 -0.131 RESID 108 (E): CB 29.670 29.670 29.247 0.423 RESID 108 (E): H 8.330 8.330 8.045 0.285 RESID 109 (Q): N 117.750 117.750 119.200 -1.450 RESID 109 (Q): HA 3.860 3.860 3.899 -0.039 RESID 109 (Q): C 179.570 179.570 178.401 1.169 RESID 109 (Q): CA 58.840 58.840 58.773 0.067 RESID 109 (Q): CB 28.060 28.060 28.311 -0.251 RESID 109 (Q): H 7.670 7.670 7.924 -0.254 RESID 110 (E): N 118.560 118.560 119.763 -1.203 RESID 110 (E): HA 3.790 3.790 3.897 -0.107 RESID 110 (E): C 178.860 178.860 178.780 0.080 RESID 110 (E): CA 59.060 59.060 59.133 -0.072 RESID 110 (E): CB 29.560 29.560 29.406 0.154 RESID 110 (E): H 7.820 7.820 7.748 0.072 RESID 111 (A): N 122.870 122.870 121.897 0.973 RESID 111 (A): HA 3.780 3.780 3.921 -0.141 RESID 111 (A): C 179.250 179.250 179.259 -0.009 RESID 111 (A): CA 54.770 54.770 54.783 -0.013 RESID 111 (A): CB 16.870 16.870 18.401 -1.531 RESID 111 (A): H 7.740 7.740 7.693 0.047 RESID 112 (N): N 114.500 114.500 115.009 -0.509 RESID 112 (N): HA 4.530 4.530 4.313 0.217 RESID 112 (N): C 176.280 176.280 177.354 -1.074 RESID 112 (N): CA 53.360 53.360 55.613 -2.253 RESID 112 (N): CB 37.970 37.970 38.072 -0.102 RESID 112 (N): H 7.910 7.910 8.022 -0.112 RESID 113 (K): N 120.590 120.590 119.325 1.265 RESID 113 (K): HA 4.020 4.020 4.042 -0.022 RESID 113 (K): C 176.340 176.340 176.863 -0.523 RESID 113 (K): CA 58.090 58.090 58.507 -0.417 RESID 113 (K): CB 32.620 32.620 33.074 -0.454 RESID 113 (K): H 7.500 7.500 7.721 -0.221 RESID 114 (D): N 116.100 116.100 117.752 -1.652 RESID 114 (D): HA 4.840 4.840 4.791 0.049 RESID 114 (D): C 176.000 176.000 175.269 0.731 RESID 114 (D): CA 52.600 52.600 53.469 -0.869 RESID 114 (D): CB 40.470 40.470 41.589 -1.119 RESID 114 (D): H 6.850 6.850 7.831 -0.981 RESID 115 (L): N 123.860 123.860 123.576 0.284 RESID 115 (L): HA 4.070 4.070 4.627 -0.557 RESID 115 (L): C 176.310 176.310 177.189 -0.879 RESID 115 (L): CA 57.060 57.060 55.772 1.288 RESID 115 (L): CB 41.640 41.640 42.086 -0.446 RESID 115 (L): H 8.430 8.430 8.588 -0.158 RESID 116 (T): N 103.540 103.540 108.351 -4.811 RESID 116 (T): HA 4.350 4.350 4.339 0.011 RESID 116 (T): C 174.280 174.280 174.824 -0.544 RESID 116 (T): CA 61.720 61.720 62.498 -0.778 RESID 116 (T): CB 69.100 69.100 68.381 0.719 RESID 116 (T): H 7.910 7.910 7.845 0.065 RESID 117 (S): N 116.860 116.860 118.491 -1.631 RESID 117 (S): HA 5.080 5.080 4.888 0.192 RESID 117 (S): CA 52.970 52.970 55.136 -2.166 RESID 117 (S): CB 63.040 63.040 63.986 -0.946 RESID 117 (S): H 7.230 7.230 7.527 -0.297 RESID 118 (P): HA 4.090 4.090 4.241 -0.151 RESID 118 (P): CA 64.550 64.550 65.243 -0.693 RESID 118 (P): CB 31.750 31.750 31.961 -0.211 RESID 119 (D): HA 4.220 4.220 4.316 -0.096 RESID 119 (D): CA 56.940 56.940 57.505 -0.565 RESID 119 (D): CB 40.060 40.060 39.856 0.204 RESID 120 (A): HA 4.040 4.040 3.918 0.122 RESID 120 (A): C 180.430 180.430 179.723 0.707 RESID 120 (A): CA 54.430 54.430 55.083 -0.653 RESID 120 (A): CB 18.050 18.050 18.532 -0.482 RESID 121 (Q): N 116.200 116.200 118.002 -1.802 RESID 121 (Q): HA 3.850 3.850 4.015 -0.165 RESID 121 (Q): C 176.830 176.830 178.722 -1.892 RESID 121 (Q): CA 56.780 56.780 58.230 -1.450 RESID 121 (Q): CB 25.600 25.600 28.014 -2.414 RESID 121 (Q): H 7.220 7.220 7.915 -0.695 RESID 122 (A): N 120.300 120.300 122.919 -2.619 RESID 122 (A): HA 3.850 3.850 4.336 -0.486 RESID 122 (A): C 179.170 179.170 179.641 -0.471 RESID 122 (A): CA 55.420 55.420 55.249 0.171 RESID 122 (A): CB 18.050 18.050 18.387 -0.337 RESID 122 (A): H 8.430 8.430 8.330 0.100 RESID 123 (A): N 117.590 117.590 121.576 -3.986 RESID 123 (A): HA 3.980 3.980 4.127 -0.147 RESID 123 (A): C 180.410 180.410 179.380 1.030 RESID 123 (A): CA 54.970 54.970 55.036 -0.066 RESID 123 (A): CB 18.030 18.030 18.283 -0.253 RESID 123 (A): H 7.630 7.630 7.740 -0.110 RESID 124 (F): N 118.510 118.510 120.218 -1.708 RESID 124 (F): HA 4.630 4.630 4.070 0.560 RESID 124 (F): C 176.900 176.900 177.292 -0.392 RESID 124 (F): CA 57.840 57.840 60.684 -2.844 RESID 124 (F): CB 38.720 38.720 38.745 -0.024 RESID 124 (F): H 7.100 7.100 7.837 -0.737 RESID 125 (Y): N 118.670 118.670 118.168 0.502 RESID 125 (Y): HA 4.250 4.250 3.795 0.455 RESID 125 (Y): C 178.370 178.370 178.137 0.233 RESID 125 (Y): CA 57.920 57.920 62.413 -4.493 RESID 125 (Y): CB 37.580 37.580 37.858 -0.278 RESID 125 (Y): H 9.030 9.030 8.431 0.599 RESID 126 (K): N 117.050 117.050 119.222 -2.172 RESID 126 (K): HA 3.870 3.870 3.936 -0.066 RESID 126 (K): C 179.030 179.030 178.865 0.165 RESID 126 (K): CA 60.560 60.560 60.126 0.434 RESID 126 (K): CB 32.770 32.770 32.346 0.424 RESID 126 (K): H 8.630 8.630 7.828 0.802 RESID 127 (L): N 119.510 119.510 119.990 -0.480 RESID 127 (L): HA 4.230 4.230 4.045 0.185 RESID 127 (L): C 180.090 180.090 179.421 0.669 RESID 127 (L): CA 57.190 57.190 57.827 -0.637 RESID 127 (L): CB 41.890 41.890 41.769 0.121 RESID 127 (L): H 7.050 7.050 7.878 -0.828 RESID 128 (L): N 122.840 122.840 119.070 3.770 RESID 128 (L): HA 3.840 3.840 3.776 0.064 RESID 128 (L): C 179.900 179.900 179.143 0.757 RESID 128 (L): CA 58.340 58.340 57.918 0.422 RESID 128 (L): CB 41.980 41.980 41.469 0.511 RESID 128 (L): H 8.530 8.530 7.614 0.916 RESID 129 (L): N 119.210 119.210 118.984 0.226 RESID 129 (L): HA 3.820 3.820 3.885 -0.065 RESID 129 (L): C 180.680 180.680 179.636 1.044 RESID 129 (L): CA 58.370 58.370 58.051 0.319 RESID 129 (L): CB 40.870 40.870 41.617 -0.747 RESID 129 (L): H 8.300 8.300 7.728 0.572 RESID 130 (Q): N 121.110 121.110 118.818 2.292 RESID 130 (Q): HA 4.040 4.040 4.072 -0.032 RESID 130 (Q): C 177.160 177.160 177.868 -0.708 RESID 130 (Q): CA 58.580 58.580 58.654 -0.074 RESID 130 (Q): CB 28.870 28.870 28.828 0.042 RESID 130 (Q): H 8.040 8.040 8.024 0.016 RESID 131 (S): N 112.190 112.190 113.145 -0.955 RESID 131 (S): HA 4.370 4.370 4.583 -0.213 RESID 131 (S): C 171.790 171.790 174.066 -2.276 RESID 131 (S): CA 58.070 58.070 58.766 -0.696 RESID 131 (S): CB 63.830 63.830 63.567 0.263 RESID 131 (S): H 7.550 7.550 7.982 -0.432 RESID 132 (N): N 112.660 112.660 116.376 -3.716 RESID 132 (N): HA 4.180 4.180 4.307 -0.127 RESID 132 (N): C 173.080 173.080 173.920 -0.840 RESID 132 (N): CA 53.930 53.930 54.694 -0.764 RESID 132 (N): CB 36.330 36.330 35.711 0.619 RESID 132 (N): H 7.640 7.640 7.865 -0.225 RESID 133 (Y): N 114.580 114.580 118.527 -3.947 RESID 133 (Y): HA 5.180 5.180 4.761 0.419 RESID 133 (Y): CA 54.800 54.800 55.744 -0.944 RESID 133 (Y): CB 38.990 38.990 37.958 1.032 RESID 133 (Y): H 8.300 8.300 8.295 0.005 RESID 134 (P): HA 4.020 4.020 4.149 -0.129 RESID 134 (P): CA 65.560 65.560 65.994 -0.434 RESID 134 (P): CB 31.810 31.810 31.990 -0.180 RESID 135 (Q): HA 3.860 3.860 4.152 -0.292 RESID 135 (Q): C 177.590 177.590 178.501 -0.911 RESID 135 (Q): CA 58.740 58.740 59.200 -0.460 RESID 135 (Q): CB 26.860 26.860 28.364 -1.504 RESID 136 (Y): N 119.770 119.770 118.973 0.797 RESID 136 (Y): HA 4.740 4.740 4.341 0.399 RESID 136 (Y): C 178.360 178.360 178.298 0.062 RESID 136 (Y): CA 57.800 57.800 60.356 -2.557 RESID 136 (Y): CB 37.610 37.610 38.099 -0.489 RESID 136 (Y): H 7.190 7.190 8.100 -0.910 RESID 137 (V): N 120.150 120.150 119.340 0.810 RESID 137 (V): HA 3.380 3.380 3.774 -0.394 RESID 137 (V): C 176.300 176.300 178.405 -2.105 RESID 137 (V): CA 65.840 65.840 66.638 -0.798 RESID 137 (V): CB 31.210 31.210 30.839 0.371 RESID 137 (V): H 7.090 7.090 7.676 -0.586 RESID 138 (V): N 116.790 116.790 120.137 -3.347 RESID 138 (V): HA 3.550 3.550 3.953 -0.403 RESID 138 (V): C 176.590 176.590 178.366 -1.776 RESID 138 (V): CA 66.890 66.890 67.260 -0.370 RESID 138 (V): CB 32.060 32.060 31.046 1.014 RESID 138 (V): H 7.040 7.040 8.099 -1.059 RESID 139 (S): N 110.510 110.510 115.025 -4.515 RESID 139 (S): HA 4.120 4.120 4.147 -0.027 RESID 139 (S): C 177.270 177.270 176.254 1.016 RESID 139 (S): CA 61.080 61.080 61.807 -0.727 RESID 139 (S): CB 62.600 62.600 62.940 -0.340 RESID 139 (S): H 7.810 7.810 7.948 -0.138 RESID 140 (R): N 122.490 122.490 120.931 1.559 RESID 140 (R): HA 4.060 4.060 4.158 -0.098 RESID 140 (R): C 177.250 177.250 178.868 -1.618 RESID 140 (R): CA 60.200 60.200 59.017 1.183 RESID 140 (R): CB 30.130 30.130 30.460 -0.330 RESID 140 (R): H 7.680 7.680 7.762 -0.082 RESID 141 (F): N 119.580 119.580 120.532 -0.952 RESID 141 (F): HA 3.860 3.860 4.385 -0.525 RESID 141 (F): C 177.660 177.660 176.489 1.171 RESID 141 (F): CA 61.640 61.640 60.854 0.786 RESID 141 (F): CB 40.070 40.070 38.973 1.097 RESID 141 (F): H 8.730 8.730 8.324 0.406 RESID 142 (E): N 112.170 112.170 116.672 -4.502 RESID 142 (E): HA 3.950 3.950 4.146 -0.196 RESID 142 (E): C 176.440 176.440 176.932 -0.492 RESID 142 (E): CA 56.150 56.150 57.207 -1.057 RESID 142 (E): CB 29.520 29.520 30.085 -0.565 RESID 142 (E): H 7.390 7.390 7.809 -0.419 RESID 143 (T): N 121.890 121.890 118.736 3.154 RESID 143 (T): HA 4.340 4.340 4.589 -0.249 RESID 143 (T): CA 61.900 61.900 59.779 2.122 RESID 143 (T): CB 69.700 69.700 68.826 0.874 RESID 143 (T): H 7.840 7.840 7.560 0.280 RESID 144 (P): HA 4.170 4.170 4.221 -0.051 RESID 144 (P): CA 63.510 63.510 63.987 -0.477 RESID 144 (P): CB 31.810 31.810 31.816 -0.006 RESID 145 (G): C 173.780 173.780 174.596 -0.816 RESID 145 (G): CA 44.870 44.870 44.959 -0.089 RESID 146 (I): N 120.790 120.790 121.215 -0.425 RESID 146 (I): HA 4.030 4.030 4.109 -0.079 RESID 146 (I): C 176.380 176.380 174.873 1.507 RESID 146 (I): CA 60.980 60.980 60.633 0.347 RESID 146 (I): CB 36.220 36.220 39.483 -3.263 RESID 146 (I): H 7.000 7.000 7.433 -0.433 RESID 147 (A): N 132.190 132.190 129.091 3.099 RESID 147 (A): HA 4.030 4.030 4.261 -0.231 RESID 147 (A): C 175.470 175.470 176.380 -0.910 RESID 147 (A): CA 53.420 53.420 52.727 0.693 RESID 147 (A): CB 20.470 20.470 19.642 0.828 RESID 147 (A): H 8.110 8.110 8.398 -0.288 RESID 148 (S): N 111.100 111.100 115.072 -3.972 RESID 148 (S): HA 4.940 4.940 4.767 0.173 RESID 148 (S): C 172.190 172.190 172.975 -0.785 RESID 148 (S): CA 55.480 55.480 57.495 -2.014 RESID 148 (S): CB 65.360 65.360 64.911 0.449 RESID 148 (S): H 8.150 8.150 8.187 -0.037 RESID 149 (S): N 113.180 113.180 116.957 -3.777 RESID 149 (S): HA 4.950 4.950 5.002 -0.052 RESID 149 (S): CA 56.010 56.010 54.623 1.387 RESID 149 (S): CB 62.720 62.720 64.596 -1.876 RESID 149 (S): H 7.840 7.840 7.728 0.112 RESID 150 (P): HA 4.290 4.290 4.138 0.152 RESID 150 (P): CA 66.490 66.490 65.839 0.651 RESID 150 (P): CB 31.440 31.440 31.637 -0.196 RESID 151 (E): HA 4.090 4.090 4.056 0.034 RESID 151 (E): C 179.370 179.370 178.799 0.571 RESID 151 (E): CA 59.680 59.680 59.376 0.304 RESID 151 (E): CB 29.890 29.890 29.200 0.690 RESID 152 (C): N 116.520 116.520 117.534 -1.014 RESID 152 (C): HA 4.240 4.240 3.913 0.327 RESID 152 (C): C 176.560 176.560 176.685 -0.125 RESID 152 (C): CA 65.170 65.170 63.004 2.166 RESID 152 (C): CB 28.360 28.360 26.391 1.969 RESID 152 (C): H 7.710 7.710 7.722 -0.012 RESID 153 (M): N 118.160 118.160 119.333 -1.173 RESID 153 (M): HA 3.880 3.880 3.717 0.163 RESID 153 (M): C 177.380 177.380 178.344 -0.964 RESID 153 (M): CA 59.500 59.500 59.885 -0.385 RESID 153 (M): CB 32.780 32.780 32.093 0.688 RESID 153 (M): H 8.490 8.490 8.085 0.405 RESID 154 (E): N 119.660 119.660 119.689 -0.029 RESID 154 (E): HA 3.860 3.860 3.943 -0.083 RESID 154 (E): C 179.260 179.260 179.338 -0.078 RESID 154 (E): CA 59.880 59.880 59.395 0.485 RESID 154 (E): CB 29.780 29.780 29.495 0.285 RESID 154 (E): H 8.150 8.150 7.728 0.422 RESID 155 (L): N 121.910 121.910 120.133 1.777 RESID 155 (L): HA 4.050 4.050 3.970 0.080 RESID 155 (L): C 177.760 177.760 179.053 -1.293 RESID 155 (L): CA 57.790 57.790 57.820 -0.030 RESID 155 (L): CB 41.380 41.380 41.673 -0.293 RESID 155 (L): H 7.580 7.580 7.672 -0.092 RESID 156 (Y): N 121.320 121.320 119.526 1.794 RESID 156 (Y): HA 3.710 3.710 3.906 -0.196 RESID 156 (Y): C 176.130 176.130 177.314 -1.184 RESID 156 (Y): CA 59.650 59.650 60.278 -0.628 RESID 156 (Y): CB 38.370 38.370 37.461 0.909 RESID 156 (Y): H 8.130 8.130 7.826 0.304 RESID 157 (M): N 117.770 117.770 119.579 -1.809 RESID 157 (M): HA 3.430 3.430 3.519 -0.089 RESID 157 (M): C 177.560 177.560 177.893 -0.333 RESID 157 (M): CA 59.590 59.590 59.769 -0.179 RESID 157 (M): CB 32.830 32.830 32.307 0.523 RESID 157 (M): H 8.320 8.320 7.854 0.466 RESID 158 (E): N 119.230 119.230 118.957 0.273 RESID 158 (E): HA 3.930 3.930 3.917 0.013 RESID 158 (E): C 178.310 178.310 178.971 -0.661 RESID 158 (E): CA 58.880 58.880 59.262 -0.382 RESID 158 (E): CB 28.660 28.660 29.418 -0.758 RESID 158 (E): H 7.560 7.560 7.777 -0.216 RESID 159 (A): N 122.050 122.050 122.218 -0.168 RESID 159 (A): HA 3.620 3.620 4.057 -0.437 RESID 159 (A): C 178.620 178.620 179.691 -1.071 RESID 159 (A): CA 55.600 55.600 55.060 0.540 RESID 159 (A): CB 19.130 19.130 18.273 0.857 RESID 159 (A): H 8.100 8.100 7.678 0.422 RESID 160 (L): N 116.480 116.480 118.572 -2.092 RESID 160 (L): HA 3.490 3.490 3.708 -0.218 RESID 160 (L): C 179.580 179.580 179.315 0.265 RESID 160 (L): CA 57.340 57.340 57.877 -0.537 RESID 160 (L): CB 42.070 42.070 41.286 0.784 RESID 160 (L): H 8.230 8.230 7.753 0.477 RESID 161 (Q): N 117.810 117.810 117.767 0.043 RESID 161 (Q): HA 3.370 3.370 3.910 -0.540 RESID 161 (Q): C 179.560 179.560 179.153 0.407 RESID 161 (Q): CA 59.160 59.160 59.054 0.106 RESID 161 (Q): CB 28.170 28.170 28.339 -0.169 RESID 161 (Q): H 7.700 7.700 7.780 -0.080 RESID 162 (R): N 118.560 118.560 119.751 -1.191 RESID 162 (R): HA 3.990 3.990 4.072 -0.082 RESID 162 (R): C 178.470 178.470 178.479 -0.009 RESID 162 (R): CA 59.020 59.020 58.936 0.084 RESID 162 (R): CB 30.430 30.430 30.241 0.188 RESID 162 (R): H 8.040 8.040 7.763 0.277 RESID 163 (I): N 111.020 111.020 111.773 -0.753 RESID 163 (I): HA 4.430 4.430 4.393 0.037 RESID 163 (I): CA 61.110 61.110 60.614 0.496 RESID 163 (I): CB 37.590 37.590 37.000 0.590 RESID 163 (I): H 7.360 7.360 7.602 -0.242 RESID 164 (G): C 174.840 174.840 174.670 0.170 RESID 164 (G): CA 45.650 45.650 45.394 0.256 RESID 165 (R): N 124.060 124.060 121.066 2.994 RESID 165 (R): HA 4.500 4.500 4.557 -0.057 RESID 165 (R): CA 54.740 54.740 54.705 0.036 RESID 165 (R): CB 28.930 28.930 29.071 -0.141 RESID 165 (R): H 8.030 8.030 7.869 0.161 RESID 166 (H): HA 4.310 4.310 4.218 0.092 RESID 166 (H): CA 57.770 57.770 60.505 -2.735 RESID 166 (H): CB 31.680 31.680 30.461 1.219 RESID 167 (S): HA 4.240 4.240 4.116 0.124 RESID 167 (S): CA 61.260 61.260 62.318 -1.058 RESID 167 (S): CB 62.220 62.220 62.558 -0.338 RESID 168 (E): HA 3.990 3.990 4.032 -0.042 RESID 168 (E): CA 59.600 59.600 59.110 0.490 RESID 168 (E): CB 29.840 29.840 29.345 0.495 RESID 169 (A): HA 3.750 3.750 3.680 0.070 RESID 169 (A): C 178.850 178.850 179.073 -0.223 RESID 169 (A): CA 55.080 55.080 55.396 -0.316 RESID 169 (A): CB 18.430 18.430 18.006 0.424 RESID 169 (A): H 7.630 7.630 7.492 0.138 RESID 170 (D): N 118.200 118.200 119.090 -0.890 RESID 170 (D): HA 4.360 4.360 4.144 0.216 RESID 170 (D): C 177.860 177.860 178.275 -0.415 RESID 170 (D): CA 56.720 56.720 57.168 -0.448 RESID 170 (D): CB 40.630 40.630 40.202 0.429 RESID 170 (D): H 8.130 8.130 7.768 0.362 RESID 171 (A): N 122.450 122.450 122.568 -0.118 RESID 171 (A): HA 4.090 4.090 3.979 0.111 RESID 171 (A): C 180.200 180.200 179.617 0.583 RESID 171 (A): CA 54.630 54.630 55.113 -0.483 RESID 171 (A): CB 17.960 17.960 18.563 -0.603 RESID 171 (A): H 7.520 7.520 7.481 0.039 RESID 172 (V): N 119.580 119.580 118.977 0.603 RESID 172 (V): HA 3.710 3.710 3.748 -0.038 RESID 172 (V): CA 65.790 65.790 66.181 -0.391 RESID 172 (V): CB 31.480 31.480 31.406 0.074 RESID 172 (V): H 7.620 7.620 7.666 -0.046 RESID 173 (R): HA 3.800 3.800 3.845 -0.045 RESID 173 (R): CA 59.370 59.370 59.518 -0.148 RESID 173 (R): CB 29.730 29.730 29.943 -0.213 RESID 173 (R): H 8.090 8.090 7.986 0.104 RESID 174 (Q): HA 4.040 4.040 4.019 0.021 RESID 174 (Q): CA 58.120 58.120 59.296 -1.176 RESID 174 (Q): CB 28.840 28.840 28.436 0.404 RESID 175 (N): HA 4.610 4.610 4.515 0.095 RESID 175 (N): CA 54.860 54.860 55.910 -1.050 RESID 175 (N): CB 38.810 38.810 38.136 0.674 RESID 176 (L): HA 4.140 4.140 4.114 0.026 RESID 176 (L): CA 56.680 56.680 56.721 -0.041 RESID 176 (L): CB 42.410 42.410 41.936 0.474 N HA C CA CB H RESID 99 (V): ----- -0.205 ----- 1.883 -1.536 ----- RESID 100 (S): ----- -0.000 ----- 0.823 -0.232 ----- RESID 101 (H): ----- 0.074 ----- 0.576 0.912 ----- RESID 102 (A): ----- 0.236 ----- -2.467 1.047 ----- RESID 103 (M): ----- 0.261 ----- -1.795 0.131 ----- RESID 104 (L): ----- 0.036 ----- 1.068 0.504 ----- RESID 105 (A): ----- 0.071 ----- 0.155 -0.464 ----- RESID 106 (T): ----- -0.022 -0.611 -0.237 0.236 ----- RESID 107 (R): 0.457 -0.071 0.091 -0.921 -0.037 0.384 RESID 108 (E): 4.148 -1.133 -1.421 -0.131 0.423 0.285 RESID 109 (Q): -1.450 -0.039 1.169 0.067 -0.251 -0.254 RESID 110 (E): -1.203 -0.107 0.080 -0.072 0.154 0.072 RESID 111 (A): 0.973 -0.141 -0.009 -0.013 -1.531 0.047 RESID 112 (N): -0.509 0.217 -1.074 -2.253 -0.102 -0.112 RESID 113 (K): 1.265 -0.022 -0.523 -0.417 -0.454 -0.221 RESID 114 (D): -1.652 0.049 0.731 -0.869 -1.119 -0.981 RESID 115 (L): 0.284 -0.557 -0.879 1.288 -0.446 -0.158 RESID 116 (T): -4.811 0.011 -0.544 -0.778 0.719 0.065 RESID 117 (S): -1.631 0.192 ----- -2.166 -0.946 -0.297 RESID 118 (P): ----- -0.151 ----- -0.693 -0.211 ----- RESID 119 (D): ----- -0.096 ----- -0.565 0.204 ----- RESID 120 (A): ----- 0.122 0.707 -0.653 -0.482 ----- RESID 121 (Q): -1.802 -0.165 -1.892 -1.450 -2.414 -0.695 RESID 122 (A): -2.619 -0.486 -0.471 0.171 -0.337 0.100 RESID 123 (A): -3.986 -0.147 1.030 -0.066 -0.253 -0.110 RESID 124 (F): -1.708 0.560 -0.392 -2.844 -0.024 -0.737 RESID 125 (Y): 0.502 0.455 0.233 -4.493 -0.278 0.599 RESID 126 (K): -2.172 -0.066 0.165 0.434 0.424 0.802 RESID 127 (L): -0.480 0.185 0.669 -0.637 0.121 -0.828 RESID 128 (L): 3.770 0.064 0.757 0.422 0.511 0.916 RESID 129 (L): 0.226 -0.065 1.044 0.319 -0.747 0.572 RESID 130 (Q): 2.292 -0.032 -0.708 -0.074 0.042 0.016 RESID 131 (S): -0.955 -0.213 -2.276 -0.696 0.263 -0.432 RESID 132 (N): -3.716 -0.127 -0.840 -0.764 0.619 -0.225 RESID 133 (Y): -3.947 0.419 ----- -0.944 1.032 0.005 RESID 134 (P): ----- -0.129 ----- -0.434 -0.180 ----- RESID 135 (Q): ----- -0.292 -0.911 -0.460 -1.504 ----- RESID 136 (Y): 0.797 0.399 0.062 -2.557 -0.489 -0.910 RESID 137 (V): 0.810 -0.394 -2.105 -0.798 0.371 -0.586 RESID 138 (V): -3.347 -0.403 -1.776 -0.370 1.014 -1.059 RESID 139 (S): -4.515 -0.027 1.016 -0.727 -0.340 -0.138 RESID 140 (R): 1.559 -0.098 -1.618 1.183 -0.330 -0.082 RESID 141 (F): -0.952 -0.525 1.171 0.786 1.097 0.406 RESID 142 (E): -4.502 -0.196 -0.492 -1.057 -0.565 -0.419 RESID 143 (T): 3.154 -0.249 ----- 2.122 0.874 0.280 RESID 144 (P): ----- -0.051 ----- -0.477 -0.006 ----- RESID 145 (G): ----- ----- -0.816 -0.089 ----- ----- RESID 146 (I): -0.425 -0.079 1.507 0.347 -3.263 -0.433 RESID 147 (A): 3.099 -0.231 -0.910 0.693 0.828 -0.288 RESID 148 (S): -3.972 0.173 -0.785 -2.014 0.449 -0.037 RESID 149 (S): -3.777 -0.052 ----- 1.387 -1.876 0.112 RESID 150 (P): ----- 0.152 ----- 0.651 -0.196 ----- RESID 151 (E): ----- 0.034 0.571 0.304 0.690 ----- RESID 152 (C): -1.014 0.327 -0.125 2.166 1.969 -0.012 RESID 153 (M): -1.173 0.163 -0.964 -0.385 0.688 0.405 RESID 154 (E): -0.029 -0.083 -0.078 0.485 0.285 0.422 RESID 155 (L): 1.777 0.080 -1.293 -0.030 -0.293 -0.092 RESID 156 (Y): 1.794 -0.196 -1.184 -0.628 0.909 0.304 RESID 157 (M): -1.809 -0.089 -0.333 -0.179 0.523 0.466 RESID 158 (E): 0.273 0.013 -0.661 -0.382 -0.758 -0.216 RESID 159 (A): -0.168 -0.437 -1.071 0.540 0.857 0.422 RESID 160 (L): -2.092 -0.218 0.265 -0.537 0.784 0.477 RESID 161 (Q): 0.043 -0.540 0.407 0.106 -0.169 -0.080 RESID 162 (R): -1.191 -0.082 -0.009 0.084 0.188 0.277 RESID 163 (I): -0.753 0.037 ----- 0.496 0.590 -0.242 RESID 164 (G): ----- ----- 0.170 0.256 ----- ----- RESID 165 (R): 2.994 -0.057 ----- 0.036 -0.141 0.161 RESID 166 (H): ----- 0.092 ----- -2.735 1.219 ----- RESID 167 (S): ----- 0.124 ----- -1.058 -0.338 ----- RESID 168 (E): ----- -0.042 ----- 0.490 0.495 ----- RESID 169 (A): ----- 0.070 -0.223 -0.316 0.424 0.138 RESID 170 (D): -0.890 0.216 -0.415 -0.448 0.429 0.362 RESID 171 (A): -0.118 0.111 0.583 -0.483 -0.603 0.039 RESID 172 (V): 0.603 -0.038 ----- -0.391 0.074 -0.046 RESID 173 (R): ----- -0.045 ----- -0.148 -0.213 0.104 RESID 174 (Q): ----- 0.021 ----- -1.176 0.404 ----- RESID 175 (N): ----- 0.095 ----- -1.050 0.674 ----- RESID 176 (L): ----- 0.026 ----- -0.041 0.474 ----- DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 52 Average Difference: 0.626 +/- 2.218 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 81 Average Difference: 0.040 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 52 Average Difference: 0.288 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 79 Average Difference: 0.315 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 77 Average Difference: -0.002 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 54 Average Difference: 0.027 +/- 0.435 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.546 -0.276 RESID 98 (A): CA 52.680 52.680 51.508 1.172 RESID 98 (A): CB 19.140 19.140 19.773 -0.633 RESID 99 (V): HA 4.090 4.090 4.194 -0.104 RESID 99 (V): CA 62.090 62.090 61.553 0.537 RESID 99 (V): CB 32.910 32.910 32.654 0.256 RESID 100 (S): HA 4.440 4.440 4.710 -0.270 RESID 100 (S): CA 58.220 58.220 57.362 0.858 RESID 100 (S): CB 63.900 63.900 66.091 -2.191 RESID 101 (H): HA 4.320 4.320 4.163 0.157 RESID 101 (H): CA 59.360 59.360 60.055 -0.695 RESID 101 (H): CB 30.560 30.560 29.727 0.833 RESID 102 (A): HA 4.290 4.290 3.976 0.314 RESID 102 (A): CA 52.270 52.270 54.861 -2.591 RESID 102 (A): CB 19.120 19.120 18.202 0.918 RESID 103 (M): HA 4.290 4.290 3.989 0.301 RESID 103 (M): CA 57.500 57.500 59.365 -1.865 RESID 103 (M): CB 32.270 32.270 32.376 -0.106 RESID 104 (L): HA 3.990 3.990 3.882 0.108 RESID 104 (L): CA 58.660 58.660 57.622 1.038 RESID 104 (L): CB 41.730 41.730 41.010 0.720 RESID 105 (A): HA 4.070 4.070 3.931 0.139 RESID 105 (A): CA 55.050 55.050 54.760 0.290 RESID 105 (A): CB 17.860 17.860 18.194 -0.334 RESID 106 (T): HA 3.870 3.870 4.107 -0.237 RESID 106 (T): C 176.470 176.470 176.810 -0.340 RESID 106 (T): CA 66.390 66.390 66.725 -0.335 RESID 106 (T): CB 68.680 68.680 68.466 0.214 RESID 107 (R): N 120.110 120.110 119.926 0.184 RESID 107 (R): HA 4.000 4.000 4.026 -0.026 RESID 107 (R): C 178.780 178.780 178.644 0.136 RESID 107 (R): CA 57.640 57.640 58.575 -0.935 RESID 107 (R): CB 29.310 29.310 29.391 -0.081 RESID 107 (R): H 8.110 8.110 7.724 0.386 RESID 108 (E): N 124.150 124.150 120.086 4.064 RESID 108 (E): HA 2.170 2.170 3.314 -1.144 RESID 108 (E): C 177.220 177.220 178.669 -1.449 RESID 108 (E): CA 59.130 59.130 59.107 0.023 RESID 108 (E): CB 29.670 29.670 29.149 0.521 RESID 108 (E): H 8.330 8.330 7.991 0.339 RESID 109 (Q): N 117.750 117.750 118.250 -0.500 RESID 109 (Q): HA 3.860 3.860 3.836 0.024 RESID 109 (Q): C 179.570 179.570 178.206 1.364 RESID 109 (Q): CA 58.840 58.840 58.889 -0.049 RESID 109 (Q): CB 28.060 28.060 28.490 -0.430 RESID 109 (Q): H 7.670 7.670 7.893 -0.223 RESID 110 (E): N 118.560 118.560 119.930 -1.370 RESID 110 (E): HA 3.790 3.790 3.918 -0.128 RESID 110 (E): C 178.860 178.860 178.561 0.299 RESID 110 (E): CA 59.060 59.060 59.227 -0.167 RESID 110 (E): CB 29.560 29.560 29.555 0.005 RESID 110 (E): H 7.820 7.820 7.642 0.178 RESID 111 (A): N 122.870 122.870 121.345 1.525 RESID 111 (A): HA 3.780 3.780 3.987 -0.207 RESID 111 (A): C 179.250 179.250 179.283 -0.033 RESID 111 (A): CA 54.770 54.770 54.823 -0.053 RESID 111 (A): CB 16.870 16.870 18.227 -1.357 RESID 111 (A): H 7.740 7.740 7.594 0.146 RESID 112 (N): N 114.500 114.500 115.119 -0.619 RESID 112 (N): HA 4.530 4.530 4.324 0.206 RESID 112 (N): C 176.280 176.280 177.479 -1.199 RESID 112 (N): CA 53.360 53.360 55.547 -2.187 RESID 112 (N): CB 37.970 37.970 38.372 -0.402 RESID 112 (N): H 7.910 7.910 7.954 -0.044 RESID 113 (K): N 120.590 120.590 118.339 2.251 RESID 113 (K): HA 4.020 4.020 4.027 -0.007 RESID 113 (K): C 176.340 176.340 176.939 -0.599 RESID 113 (K): CA 58.090 58.090 58.465 -0.375 RESID 113 (K): CB 32.620 32.620 33.085 -0.465 RESID 113 (K): H 7.500 7.500 7.708 -0.208 RESID 114 (D): N 116.100 116.100 117.609 -1.509 RESID 114 (D): HA 4.840 4.840 4.792 0.048 RESID 114 (D): C 176.000 176.000 175.223 0.777 RESID 114 (D): CA 52.600 52.600 53.512 -0.912 RESID 114 (D): CB 40.470 40.470 41.723 -1.253 RESID 114 (D): H 6.850 6.850 7.836 -0.986 RESID 115 (L): N 123.860 123.860 123.838 0.022 RESID 115 (L): HA 4.070 4.070 4.595 -0.525 RESID 115 (L): C 176.310 176.310 177.250 -0.940 RESID 115 (L): CA 57.060 57.060 55.819 1.241 RESID 115 (L): CB 41.640 41.640 42.093 -0.453 RESID 115 (L): H 8.430 8.430 8.623 -0.193 RESID 116 (T): N 103.540 103.540 107.860 -4.320 RESID 116 (T): HA 4.350 4.350 4.328 0.022 RESID 116 (T): C 174.280 174.280 174.950 -0.670 RESID 116 (T): CA 61.720 61.720 62.379 -0.659 RESID 116 (T): CB 69.100 69.100 68.822 0.278 RESID 116 (T): H 7.910 7.910 7.869 0.041 RESID 117 (S): N 116.860 116.860 117.652 -0.792 RESID 117 (S): HA 5.080 5.080 4.990 0.090 RESID 117 (S): CA 52.970 52.970 54.430 -1.460 RESID 117 (S): CB 63.040 63.040 63.809 -0.769 RESID 117 (S): H 7.230 7.230 7.554 -0.324 RESID 118 (P): HA 4.090 4.090 4.186 -0.096 RESID 118 (P): CA 64.550 64.550 65.495 -0.944 RESID 118 (P): CB 31.750 31.750 32.003 -0.253 RESID 119 (D): HA 4.220 4.220 4.307 -0.087 RESID 119 (D): CA 56.940 56.940 57.869 -0.929 RESID 119 (D): CB 40.060 40.060 40.602 -0.542 RESID 120 (A): HA 4.040 4.040 3.947 0.093 RESID 120 (A): C 180.430 180.430 180.014 0.416 RESID 120 (A): CA 54.430 54.430 54.967 -0.536 RESID 120 (A): CB 18.050 18.050 18.567 -0.517 RESID 121 (Q): N 116.200 116.200 117.986 -1.786 RESID 121 (Q): HA 3.850 3.850 4.015 -0.165 RESID 121 (Q): C 176.830 176.830 178.718 -1.888 RESID 121 (Q): CA 56.780 56.780 58.226 -1.446 RESID 121 (Q): CB 25.600 25.600 28.020 -2.420 RESID 121 (Q): H 7.220 7.220 7.917 -0.697 RESID 122 (A): N 120.300 120.300 122.892 -2.592 RESID 122 (A): HA 3.850 3.850 4.343 -0.493 RESID 122 (A): C 179.170 179.170 179.628 -0.458 RESID 122 (A): CA 55.420 55.420 55.243 0.177 RESID 122 (A): CB 18.050 18.050 18.392 -0.342 RESID 122 (A): H 8.430 8.430 8.334 0.096 RESID 123 (A): N 117.590 117.590 121.576 -3.986 RESID 123 (A): HA 3.980 3.980 4.125 -0.145 RESID 123 (A): C 180.410 180.410 179.365 1.045 RESID 123 (A): CA 54.970 54.970 55.033 -0.063 RESID 123 (A): CB 18.030 18.030 18.278 -0.248 RESID 123 (A): H 7.630 7.630 7.748 -0.118 RESID 124 (F): N 118.510 118.510 120.240 -1.730 RESID 124 (F): HA 4.630 4.630 4.060 0.570 RESID 124 (F): C 176.900 176.900 177.281 -0.381 RESID 124 (F): CA 57.840 57.840 60.705 -2.865 RESID 124 (F): CB 38.720 38.720 38.746 -0.026 RESID 124 (F): H 7.100 7.100 7.829 -0.729 RESID 125 (Y): N 118.670 118.670 118.124 0.546 RESID 125 (Y): HA 4.250 4.250 3.791 0.459 RESID 125 (Y): C 178.370 178.370 178.142 0.228 RESID 125 (Y): CA 57.920 57.920 62.375 -4.455 RESID 125 (Y): CB 37.580 37.580 37.846 -0.266 RESID 125 (Y): H 9.030 9.030 8.398 0.632 RESID 126 (K): N 117.050 117.050 119.252 -2.202 RESID 126 (K): HA 3.870 3.870 3.929 -0.059 RESID 126 (K): C 179.030 179.030 178.852 0.178 RESID 126 (K): CA 60.560 60.560 60.123 0.437 RESID 126 (K): CB 32.770 32.770 32.348 0.422 RESID 126 (K): H 8.630 8.630 7.835 0.795 RESID 127 (L): N 119.510 119.510 119.968 -0.458 RESID 127 (L): HA 4.230 4.230 3.955 0.275 RESID 127 (L): C 180.090 180.090 179.017 1.073 RESID 127 (L): CA 57.190 57.190 58.036 -0.846 RESID 127 (L): CB 41.890 41.890 41.659 0.231 RESID 127 (L): H 7.050 7.050 7.865 -0.815 RESID 128 (L): N 122.840 122.840 119.041 3.799 RESID 128 (L): HA 3.840 3.840 3.763 0.077 RESID 128 (L): C 179.900 179.900 179.140 0.760 RESID 128 (L): CA 58.340 58.340 57.892 0.448 RESID 128 (L): CB 41.980 41.980 41.462 0.518 RESID 128 (L): H 8.530 8.530 7.590 0.940 RESID 129 (L): N 119.210 119.210 119.177 0.033 RESID 129 (L): HA 3.820 3.820 3.896 -0.076 RESID 129 (L): C 180.680 180.680 179.752 0.928 RESID 129 (L): CA 58.370 58.370 58.065 0.305 RESID 129 (L): CB 40.870 40.870 41.615 -0.745 RESID 129 (L): H 8.300 8.300 7.683 0.617 RESID 130 (Q): N 121.110 121.110 118.844 2.266 RESID 130 (Q): HA 4.040 4.040 4.063 -0.023 RESID 130 (Q): C 177.160 177.160 178.136 -0.976 RESID 130 (Q): CA 58.580 58.580 58.288 0.292 RESID 130 (Q): CB 28.870 28.870 28.378 0.492 RESID 130 (Q): H 8.040 8.040 8.028 0.012 RESID 131 (S): N 112.190 112.190 113.705 -1.515 RESID 131 (S): HA 4.370 4.370 4.593 -0.223 RESID 131 (S): C 171.790 171.790 174.290 -2.500 RESID 131 (S): CA 58.070 58.070 58.699 -0.629 RESID 131 (S): CB 63.830 63.830 63.393 0.437 RESID 131 (S): H 7.550 7.550 7.877 -0.327 RESID 132 (N): N 112.660 112.660 118.752 -6.092 RESID 132 (N): HA 4.180 4.180 4.263 -0.083 RESID 132 (N): C 173.080 173.080 173.665 -0.585 RESID 132 (N): CA 53.930 53.930 54.509 -0.579 RESID 132 (N): CB 36.330 36.330 36.908 -0.578 RESID 132 (N): H 7.640 7.640 7.865 -0.225 RESID 133 (Y): N 114.580 114.580 117.699 -3.119 RESID 133 (Y): HA 5.180 5.180 4.791 0.389 RESID 133 (Y): CA 54.800 54.800 55.568 -0.768 RESID 133 (Y): CB 38.990 38.990 37.537 1.453 RESID 133 (Y): H 8.300 8.300 8.335 -0.035 RESID 134 (P): HA 4.020 4.020 4.155 -0.135 RESID 134 (P): CA 65.560 65.560 65.664 -0.104 RESID 134 (P): CB 31.810 31.810 32.008 -0.198 RESID 135 (Q): HA 3.860 3.860 4.122 -0.262 RESID 135 (Q): C 177.590 177.590 178.879 -1.289 RESID 135 (Q): CA 58.740 58.740 59.237 -0.497 RESID 135 (Q): CB 26.860 26.860 28.007 -1.147 RESID 136 (Y): N 119.770 119.770 119.432 0.338 RESID 136 (Y): HA 4.740 4.740 4.304 0.436 RESID 136 (Y): C 178.360 178.360 178.188 0.172 RESID 136 (Y): CA 57.800 57.800 60.790 -2.990 RESID 136 (Y): CB 37.610 37.610 38.069 -0.459 RESID 136 (Y): H 7.190 7.190 8.159 -0.969 RESID 137 (V): N 120.150 120.150 119.280 0.870 RESID 137 (V): HA 3.380 3.380 3.670 -0.290 RESID 137 (V): C 176.300 176.300 178.107 -1.807 RESID 137 (V): CA 65.840 65.840 67.099 -1.259 RESID 137 (V): CB 31.210 31.210 31.538 -0.328 RESID 137 (V): H 7.090 7.090 7.565 -0.475 RESID 138 (V): N 116.790 116.790 119.672 -2.882 RESID 138 (V): HA 3.550 3.550 4.050 -0.500 RESID 138 (V): C 176.590 176.590 177.979 -1.389 RESID 138 (V): CA 66.890 66.890 67.530 -0.640 RESID 138 (V): CB 32.060 32.060 31.587 0.473 RESID 138 (V): H 7.040 7.040 8.007 -0.967 RESID 139 (S): N 110.510 110.510 115.109 -4.599 RESID 139 (S): HA 4.120 4.120 4.123 -0.003 RESID 139 (S): C 177.270 177.270 176.457 0.813 RESID 139 (S): CA 61.080 61.080 61.521 -0.441 RESID 139 (S): CB 62.600 62.600 63.034 -0.434 RESID 139 (S): H 7.810 7.810 7.923 -0.113 RESID 140 (R): N 122.490 122.490 121.537 0.953 RESID 140 (R): HA 4.060 4.060 4.151 -0.091 RESID 140 (R): C 177.250 177.250 178.932 -1.682 RESID 140 (R): CA 60.200 60.200 59.294 0.906 RESID 140 (R): CB 30.130 30.130 30.305 -0.175 RESID 140 (R): H 7.680 7.680 7.857 -0.177 RESID 141 (F): N 119.580 119.580 120.626 -1.046 RESID 141 (F): HA 3.860 3.860 4.423 -0.563 RESID 141 (F): C 177.660 177.660 176.492 1.168 RESID 141 (F): CA 61.640 61.640 60.906 0.734 RESID 141 (F): CB 40.070 40.070 39.111 0.959 RESID 141 (F): H 8.730 8.730 8.458 0.272 RESID 142 (E): N 112.170 112.170 116.462 -4.292 RESID 142 (E): HA 3.950 3.950 4.109 -0.159 RESID 142 (E): C 176.440 176.440 177.050 -0.610 RESID 142 (E): CA 56.150 56.150 57.253 -1.103 RESID 142 (E): CB 29.520 29.520 30.170 -0.650 RESID 142 (E): H 7.390 7.390 7.851 -0.461 RESID 143 (T): N 121.890 121.890 118.385 3.505 RESID 143 (T): HA 4.340 4.340 4.622 -0.282 RESID 143 (T): CA 61.900 61.900 60.730 1.170 RESID 143 (T): CB 69.700 69.700 68.651 1.049 RESID 143 (T): H 7.840 7.840 7.637 0.203 RESID 144 (P): HA 4.170 4.170 4.260 -0.090 RESID 144 (P): CA 63.510 63.510 64.074 -0.564 RESID 144 (P): CB 31.810 31.810 31.814 -0.004 RESID 145 (G): C 173.780 173.780 174.621 -0.841 RESID 145 (G): CA 44.870 44.870 44.969 -0.099 RESID 146 (I): N 120.790 120.790 121.192 -0.402 RESID 146 (I): HA 4.030 4.030 4.105 -0.075 RESID 146 (I): C 176.380 176.380 174.860 1.520 RESID 146 (I): CA 60.980 60.980 60.645 0.335 RESID 146 (I): CB 36.220 36.220 39.523 -3.303 RESID 146 (I): H 7.000 7.000 7.437 -0.437 RESID 147 (A): N 132.190 132.190 128.819 3.371 RESID 147 (A): HA 4.030 4.030 4.273 -0.243 RESID 147 (A): C 175.470 175.470 176.390 -0.920 RESID 147 (A): CA 53.420 53.420 52.718 0.702 RESID 147 (A): CB 20.470 20.470 19.647 0.823 RESID 147 (A): H 8.110 8.110 8.404 -0.294 RESID 148 (S): N 111.100 111.100 114.738 -3.638 RESID 148 (S): HA 4.940 4.940 4.796 0.144 RESID 148 (S): C 172.190 172.190 173.200 -1.010 RESID 148 (S): CA 55.480 55.480 57.479 -1.999 RESID 148 (S): CB 65.360 65.360 65.044 0.316 RESID 148 (S): H 8.150 8.150 8.302 -0.152 RESID 149 (S): N 113.180 113.180 117.205 -4.025 RESID 149 (S): HA 4.950 4.950 5.058 -0.108 RESID 149 (S): CA 56.010 56.010 54.657 1.353 RESID 149 (S): CB 62.720 62.720 64.820 -2.100 RESID 149 (S): H 7.840 7.840 7.972 -0.132 RESID 150 (P): HA 4.290 4.290 4.090 0.200 RESID 150 (P): CA 66.490 66.490 66.001 0.489 RESID 150 (P): CB 31.440 31.440 31.774 -0.334 RESID 151 (E): HA 4.090 4.090 4.050 0.040 RESID 151 (E): C 179.370 179.370 178.950 0.420 RESID 151 (E): CA 59.680 59.680 59.423 0.257 RESID 151 (E): CB 29.890 29.890 29.210 0.680 RESID 152 (C): N 116.520 116.520 117.776 -1.256 RESID 152 (C): HA 4.240 4.240 3.863 0.377 RESID 152 (C): C 176.560 176.560 176.636 -0.076 RESID 152 (C): CA 65.170 65.170 63.911 1.259 RESID 152 (C): CB 28.360 28.360 26.794 1.566 RESID 152 (C): H 7.710 7.710 7.476 0.234 RESID 153 (M): N 118.160 118.160 119.294 -1.134 RESID 153 (M): HA 3.880 3.880 3.639 0.241 RESID 153 (M): C 177.380 177.380 178.306 -0.926 RESID 153 (M): CA 59.500 59.500 59.757 -0.257 RESID 153 (M): CB 32.780 32.780 32.058 0.722 RESID 153 (M): H 8.490 8.490 8.078 0.412 RESID 154 (E): N 119.660 119.660 119.675 -0.015 RESID 154 (E): HA 3.860 3.860 3.938 -0.078 RESID 154 (E): C 179.260 179.260 179.320 -0.060 RESID 154 (E): CA 59.880 59.880 59.398 0.483 RESID 154 (E): CB 29.780 29.780 29.485 0.295 RESID 154 (E): H 8.150 8.150 7.713 0.437 RESID 155 (L): N 121.910 121.910 120.076 1.834 RESID 155 (L): HA 4.050 4.050 3.983 0.067 RESID 155 (L): C 177.760 177.760 179.091 -1.331 RESID 155 (L): CA 57.790 57.790 57.752 0.038 RESID 155 (L): CB 41.380 41.380 41.697 -0.317 RESID 155 (L): H 7.580 7.580 7.663 -0.083 RESID 156 (Y): N 121.320 121.320 119.553 1.767 RESID 156 (Y): HA 3.710 3.710 3.857 -0.147 RESID 156 (Y): C 176.130 176.130 177.253 -1.123 RESID 156 (Y): CA 59.650 59.650 61.025 -1.375 RESID 156 (Y): CB 38.370 38.370 37.527 0.843 RESID 156 (Y): H 8.130 8.130 7.815 0.315 RESID 157 (M): N 117.770 117.770 119.664 -1.894 RESID 157 (M): HA 3.430 3.430 3.569 -0.139 RESID 157 (M): C 177.560 177.560 177.860 -0.300 RESID 157 (M): CA 59.590 59.590 59.767 -0.177 RESID 157 (M): CB 32.830 32.830 32.375 0.455 RESID 157 (M): H 8.320 8.320 7.936 0.384 RESID 158 (E): N 119.230 119.230 118.578 0.652 RESID 158 (E): HA 3.930 3.930 3.838 0.092 RESID 158 (E): C 178.310 178.310 178.737 -0.427 RESID 158 (E): CA 58.880 58.880 59.240 -0.360 RESID 158 (E): CB 28.660 28.660 29.349 -0.689 RESID 158 (E): H 7.560 7.560 7.836 -0.276 RESID 159 (A): N 122.050 122.050 122.255 -0.205 RESID 159 (A): HA 3.620 3.620 4.033 -0.413 RESID 159 (A): C 178.620 178.620 179.617 -0.997 RESID 159 (A): CA 55.600 55.600 55.050 0.550 RESID 159 (A): CB 19.130 19.130 18.215 0.915 RESID 159 (A): H 8.100 8.100 7.653 0.447 RESID 160 (L): N 116.480 116.480 118.517 -2.037 RESID 160 (L): HA 3.490 3.490 3.675 -0.185 RESID 160 (L): C 179.580 179.580 179.324 0.256 RESID 160 (L): CA 57.340 57.340 57.801 -0.461 RESID 160 (L): CB 42.070 42.070 41.241 0.829 RESID 160 (L): H 8.230 8.230 7.630 0.600 RESID 161 (Q): N 117.810 117.810 117.629 0.181 RESID 161 (Q): HA 3.370 3.370 3.877 -0.507 RESID 161 (Q): C 179.560 179.560 179.008 0.552 RESID 161 (Q): CA 59.160 59.160 59.060 0.099 RESID 161 (Q): CB 28.170 28.170 28.391 -0.221 RESID 161 (Q): H 7.700 7.700 7.836 -0.136 RESID 162 (R): N 118.560 118.560 119.704 -1.144 RESID 162 (R): HA 3.990 3.990 4.072 -0.082 RESID 162 (R): C 178.470 178.470 178.484 -0.014 RESID 162 (R): CA 59.020 59.020 58.919 0.101 RESID 162 (R): CB 30.430 30.430 30.250 0.180 RESID 162 (R): H 8.040 8.040 7.718 0.322 RESID 163 (I): N 111.020 111.020 111.796 -0.776 RESID 163 (I): HA 4.430 4.430 4.358 0.072 RESID 163 (I): CA 61.110 61.110 60.633 0.478 RESID 163 (I): CB 37.590 37.590 36.872 0.718 RESID 163 (I): H 7.360 7.360 7.578 -0.218 RESID 164 (G): C 174.840 174.840 174.749 0.091 RESID 164 (G): CA 45.650 45.650 45.514 0.137 RESID 165 (R): N 124.060 124.060 120.549 3.511 RESID 165 (R): HA 4.500 4.500 4.478 0.022 RESID 165 (R): CA 54.740 54.740 54.663 0.077 RESID 165 (R): CB 28.930 28.930 29.171 -0.241 RESID 165 (R): H 8.030 8.030 7.696 0.334 RESID 166 (H): HA 4.310 4.310 4.227 0.083 RESID 166 (H): CA 57.770 57.770 59.889 -2.119 RESID 166 (H): CB 31.680 31.680 29.841 1.839 RESID 167 (S): HA 4.240 4.240 3.995 0.245 RESID 167 (S): CA 61.260 61.260 62.399 -1.139 RESID 167 (S): CB 62.220 62.220 62.665 -0.445 RESID 168 (E): HA 3.990 3.990 4.076 -0.086 RESID 168 (E): CA 59.600 59.600 58.897 0.703 RESID 168 (E): CB 29.840 29.840 29.408 0.432 RESID 169 (A): HA 3.750 3.750 3.709 0.041 RESID 169 (A): C 178.850 178.850 178.785 0.065 RESID 169 (A): CA 55.080 55.080 55.500 -0.420 RESID 169 (A): CB 18.430 18.430 17.876 0.554 RESID 169 (A): H 7.630 7.630 7.387 0.243 RESID 170 (D): N 118.200 118.200 119.159 -0.959 RESID 170 (D): HA 4.360 4.360 4.152 0.208 RESID 170 (D): C 177.860 177.860 177.747 0.113 RESID 170 (D): CA 56.720 56.720 56.938 -0.218 RESID 170 (D): CB 40.630 40.630 40.559 0.071 RESID 170 (D): H 8.130 8.130 7.697 0.433 RESID 171 (A): N 122.450 122.450 122.376 0.074 RESID 171 (A): HA 4.090 4.090 3.962 0.128 RESID 171 (A): C 180.200 180.200 179.698 0.502 RESID 171 (A): CA 54.630 54.630 55.106 -0.476 RESID 171 (A): CB 17.960 17.960 18.539 -0.579 RESID 171 (A): H 7.520 7.520 7.467 0.053 RESID 172 (V): N 119.580 119.580 118.177 1.403 RESID 172 (V): HA 3.710 3.710 3.579 0.131 RESID 172 (V): CA 65.790 65.790 66.578 -0.788 RESID 172 (V): CB 31.480 31.480 30.863 0.618 RESID 172 (V): H 7.620 7.620 7.712 -0.092 RESID 173 (R): HA 3.800 3.800 3.956 -0.156 RESID 173 (R): CA 59.370 59.370 59.310 0.059 RESID 173 (R): CB 29.730 29.730 29.717 0.013 RESID 173 (R): H 8.090 8.090 7.983 0.107 RESID 174 (Q): HA 4.040 4.040 4.004 0.036 RESID 174 (Q): CA 58.120 58.120 58.730 -0.610 RESID 174 (Q): CB 28.840 28.840 28.678 0.162 RESID 175 (N): HA 4.610 4.610 4.564 0.046 RESID 175 (N): CA 54.860 54.860 54.980 -0.120 RESID 175 (N): CB 38.810 38.810 38.854 -0.044 RESID 176 (L): HA 4.140 4.140 4.349 -0.209 RESID 176 (L): CA 56.680 56.680 55.283 1.397 RESID 176 (L): CB 42.410 42.410 41.438 0.972 N HA C CA CB H RESID 99 (V): ----- -0.104 ----- 0.537 0.256 ----- RESID 100 (S): ----- -0.270 ----- 0.858 -2.191 ----- RESID 101 (H): ----- 0.157 ----- -0.695 0.833 ----- RESID 102 (A): ----- 0.314 ----- -2.591 0.918 ----- RESID 103 (M): ----- 0.301 ----- -1.865 -0.106 ----- RESID 104 (L): ----- 0.108 ----- 1.038 0.720 ----- RESID 105 (A): ----- 0.139 ----- 0.290 -0.334 ----- RESID 106 (T): ----- -0.237 -0.340 -0.335 0.214 ----- RESID 107 (R): 0.184 -0.026 0.136 -0.935 -0.081 0.386 RESID 108 (E): 4.064 -1.144 -1.449 0.023 0.521 0.339 RESID 109 (Q): -0.500 0.024 1.364 -0.049 -0.430 -0.223 RESID 110 (E): -1.370 -0.128 0.299 -0.167 0.005 0.178 RESID 111 (A): 1.525 -0.207 -0.033 -0.053 -1.357 0.146 RESID 112 (N): -0.619 0.206 -1.199 -2.187 -0.402 -0.044 RESID 113 (K): 2.251 -0.007 -0.599 -0.375 -0.465 -0.208 RESID 114 (D): -1.509 0.048 0.777 -0.912 -1.253 -0.986 RESID 115 (L): 0.022 -0.525 -0.940 1.241 -0.453 -0.193 RESID 116 (T): -4.320 0.022 -0.670 -0.659 0.278 0.041 RESID 117 (S): -0.792 0.090 ----- -1.460 -0.769 -0.324 RESID 118 (P): ----- -0.096 ----- -0.944 -0.253 ----- RESID 119 (D): ----- -0.087 ----- -0.929 -0.542 ----- RESID 120 (A): ----- 0.093 0.416 -0.536 -0.517 ----- RESID 121 (Q): -1.786 -0.165 -1.888 -1.446 -2.420 -0.697 RESID 122 (A): -2.592 -0.493 -0.458 0.177 -0.342 0.096 RESID 123 (A): -3.986 -0.145 1.045 -0.063 -0.248 -0.118 RESID 124 (F): -1.730 0.570 -0.381 -2.865 -0.026 -0.729 RESID 125 (Y): 0.546 0.459 0.228 -4.455 -0.266 0.632 RESID 126 (K): -2.202 -0.059 0.178 0.437 0.422 0.795 RESID 127 (L): -0.458 0.275 1.073 -0.846 0.231 -0.815 RESID 128 (L): 3.799 0.077 0.760 0.448 0.518 0.940 RESID 129 (L): 0.033 -0.076 0.928 0.305 -0.745 0.617 RESID 130 (Q): 2.266 -0.023 -0.976 0.292 0.492 0.012 RESID 131 (S): -1.515 -0.223 -2.500 -0.629 0.437 -0.327 RESID 132 (N): -6.092 -0.083 -0.585 -0.579 -0.578 -0.225 RESID 133 (Y): -3.119 0.389 ----- -0.768 1.453 -0.035 RESID 134 (P): ----- -0.135 ----- -0.104 -0.198 ----- RESID 135 (Q): ----- -0.262 -1.289 -0.497 -1.147 ----- RESID 136 (Y): 0.338 0.436 0.172 -2.990 -0.459 -0.969 RESID 137 (V): 0.870 -0.290 -1.807 -1.259 -0.328 -0.475 RESID 138 (V): -2.882 -0.500 -1.389 -0.640 0.473 -0.967 RESID 139 (S): -4.599 -0.003 0.813 -0.441 -0.434 -0.113 RESID 140 (R): 0.953 -0.091 -1.682 0.906 -0.175 -0.177 RESID 141 (F): -1.046 -0.563 1.168 0.734 0.959 0.272 RESID 142 (E): -4.292 -0.159 -0.610 -1.103 -0.650 -0.461 RESID 143 (T): 3.505 -0.282 ----- 1.170 1.049 0.203 RESID 144 (P): ----- -0.090 ----- -0.564 -0.004 ----- RESID 145 (G): ----- ----- -0.841 -0.099 ----- ----- RESID 146 (I): -0.402 -0.075 1.520 0.335 -3.303 -0.437 RESID 147 (A): 3.371 -0.243 -0.920 0.702 0.823 -0.294 RESID 148 (S): -3.638 0.144 -1.010 -1.999 0.316 -0.152 RESID 149 (S): -4.025 -0.108 ----- 1.353 -2.100 -0.132 RESID 150 (P): ----- 0.200 ----- 0.489 -0.334 ----- RESID 151 (E): ----- 0.040 0.420 0.257 0.680 ----- RESID 152 (C): -1.256 0.377 -0.076 1.259 1.566 0.234 RESID 153 (M): -1.134 0.241 -0.926 -0.257 0.722 0.412 RESID 154 (E): -0.015 -0.078 -0.060 0.483 0.295 0.437 RESID 155 (L): 1.834 0.067 -1.331 0.038 -0.317 -0.083 RESID 156 (Y): 1.767 -0.147 -1.123 -1.375 0.843 0.315 RESID 157 (M): -1.894 -0.139 -0.300 -0.177 0.455 0.384 RESID 158 (E): 0.652 0.092 -0.427 -0.360 -0.689 -0.276 RESID 159 (A): -0.205 -0.413 -0.997 0.550 0.915 0.447 RESID 160 (L): -2.037 -0.185 0.256 -0.461 0.829 0.600 RESID 161 (Q): 0.181 -0.507 0.552 0.099 -0.221 -0.136 RESID 162 (R): -1.144 -0.082 -0.014 0.101 0.180 0.322 RESID 163 (I): -0.776 0.072 ----- 0.478 0.718 -0.218 RESID 164 (G): ----- ----- 0.091 0.137 ----- ----- RESID 165 (R): 3.511 0.022 ----- 0.077 -0.241 0.334 RESID 166 (H): ----- 0.083 ----- -2.119 1.839 ----- RESID 167 (S): ----- 0.245 ----- -1.139 -0.445 ----- RESID 168 (E): ----- -0.086 ----- 0.703 0.432 ----- RESID 169 (A): ----- 0.041 0.065 -0.420 0.554 0.243 RESID 170 (D): -0.959 0.208 0.113 -0.218 0.071 0.433 RESID 171 (A): 0.074 0.128 0.502 -0.476 -0.579 0.053 RESID 172 (V): 1.403 0.131 ----- -0.788 0.618 -0.092 RESID 173 (R): ----- -0.156 ----- 0.059 0.013 0.107 RESID 174 (Q): ----- 0.036 ----- -0.610 0.162 ----- RESID 175 (N): ----- 0.046 ----- -0.120 -0.044 ----- RESID 176 (L): ----- -0.209 ----- 1.397 0.972 ----- DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 52 Average Difference: 0.572 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 81 Average Difference: 0.036 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 52 Average Difference: 0.268 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 79 Average Difference: 0.334 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 77 Average Difference: 0.043 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 54 Average Difference: 0.017 +/- 0.441 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.528 -0.258 RESID 98 (A): CA 52.680 52.680 51.926 0.754 RESID 98 (A): CB 19.140 19.140 19.294 -0.154 RESID 99 (V): HA 4.090 4.090 4.252 -0.162 RESID 99 (V): CA 62.090 62.090 61.497 0.593 RESID 99 (V): CB 32.910 32.910 34.269 -1.359 RESID 100 (S): HA 4.440 4.440 4.651 -0.211 RESID 100 (S): CA 58.220 58.220 57.264 0.956 RESID 100 (S): CB 63.900 63.900 64.465 -0.565 RESID 101 (H): HA 4.320 4.320 4.334 -0.014 RESID 101 (H): CA 59.360 59.360 58.111 1.249 RESID 101 (H): CB 30.560 30.560 29.121 1.439 RESID 102 (A): HA 4.290 4.290 3.828 0.462 RESID 102 (A): CA 52.270 52.270 54.657 -2.387 RESID 102 (A): CB 19.120 19.120 17.791 1.329 RESID 103 (M): HA 4.290 4.290 4.016 0.274 RESID 103 (M): CA 57.500 57.500 58.936 -1.436 RESID 103 (M): CB 32.270 32.270 32.036 0.234 RESID 104 (L): HA 3.990 3.990 3.923 0.067 RESID 104 (L): CA 58.660 58.660 57.773 0.887 RESID 104 (L): CB 41.730 41.730 41.483 0.246 RESID 105 (A): HA 4.070 4.070 4.036 0.034 RESID 105 (A): CA 55.050 55.050 54.785 0.265 RESID 105 (A): CB 17.860 17.860 18.475 -0.615 RESID 106 (T): HA 3.870 3.870 4.020 -0.150 RESID 106 (T): C 176.470 176.470 176.995 -0.525 RESID 106 (T): CA 66.390 66.390 66.771 -0.381 RESID 106 (T): CB 68.680 68.680 68.704 -0.023 RESID 107 (R): N 120.110 120.110 120.323 -0.213 RESID 107 (R): HA 4.000 4.000 4.290 -0.290 RESID 107 (R): C 178.780 178.780 178.621 0.159 RESID 107 (R): CA 57.640 57.640 59.379 -1.739 RESID 107 (R): CB 29.310 29.310 30.197 -0.887 RESID 107 (R): H 8.110 8.110 7.706 0.404 RESID 108 (E): N 124.150 124.150 120.585 3.565 RESID 108 (E): HA 2.170 2.170 3.346 -1.176 RESID 108 (E): C 177.220 177.220 178.517 -1.297 RESID 108 (E): CA 59.130 59.130 59.411 -0.281 RESID 108 (E): CB 29.670 29.670 29.241 0.430 RESID 108 (E): H 8.330 8.330 7.999 0.331 RESID 109 (Q): N 117.750 117.750 118.293 -0.543 RESID 109 (Q): HA 3.860 3.860 3.872 -0.012 RESID 109 (Q): C 179.570 179.570 178.597 0.973 RESID 109 (Q): CA 58.840 58.840 59.045 -0.205 RESID 109 (Q): CB 28.060 28.060 28.596 -0.536 RESID 109 (Q): H 7.670 7.670 8.078 -0.408 RESID 110 (E): N 118.560 118.560 119.690 -1.130 RESID 110 (E): HA 3.790 3.790 3.927 -0.137 RESID 110 (E): C 178.860 178.860 178.786 0.074 RESID 110 (E): CA 59.060 59.060 59.157 -0.097 RESID 110 (E): CB 29.560 29.560 29.352 0.207 RESID 110 (E): H 7.820 7.820 7.671 0.149 RESID 111 (A): N 122.870 122.870 122.000 0.870 RESID 111 (A): HA 3.780 3.780 3.926 -0.146 RESID 111 (A): C 179.250 179.250 179.160 0.090 RESID 111 (A): CA 54.770 54.770 54.759 0.011 RESID 111 (A): CB 16.870 16.870 18.367 -1.497 RESID 111 (A): H 7.740 7.740 7.760 -0.020 RESID 112 (N): N 114.500 114.500 115.374 -0.874 RESID 112 (N): HA 4.530 4.530 4.344 0.186 RESID 112 (N): C 176.280 176.280 177.435 -1.155 RESID 112 (N): CA 53.360 53.360 55.332 -1.972 RESID 112 (N): CB 37.970 37.970 38.201 -0.231 RESID 112 (N): H 7.910 7.910 7.945 -0.035 RESID 113 (K): N 120.590 120.590 118.485 2.105 RESID 113 (K): HA 4.020 4.020 4.041 -0.021 RESID 113 (K): C 176.340 176.340 176.950 -0.610 RESID 113 (K): CA 58.090 58.090 58.471 -0.381 RESID 113 (K): CB 32.620 32.620 33.123 -0.503 RESID 113 (K): H 7.500 7.500 7.728 -0.228 RESID 114 (D): N 116.100 116.100 117.680 -1.580 RESID 114 (D): HA 4.840 4.840 4.794 0.046 RESID 114 (D): C 176.000 176.000 175.268 0.732 RESID 114 (D): CA 52.600 52.600 53.483 -0.882 RESID 114 (D): CB 40.470 40.470 41.672 -1.202 RESID 114 (D): H 6.850 6.850 7.860 -1.010 RESID 115 (L): N 123.860 123.860 123.655 0.205 RESID 115 (L): HA 4.070 4.070 4.650 -0.580 RESID 115 (L): C 176.310 176.310 177.227 -0.917 RESID 115 (L): CA 57.060 57.060 55.757 1.303 RESID 115 (L): CB 41.640 41.640 42.151 -0.511 RESID 115 (L): H 8.430 8.430 8.613 -0.183 RESID 116 (T): N 103.540 103.540 108.599 -5.059 RESID 116 (T): HA 4.350 4.350 4.358 -0.008 RESID 116 (T): C 174.280 174.280 175.008 -0.728 RESID 116 (T): CA 61.720 61.720 62.271 -0.551 RESID 116 (T): CB 69.100 69.100 68.319 0.781 RESID 116 (T): H 7.910 7.910 7.974 -0.064 RESID 117 (S): N 116.860 116.860 117.711 -0.851 RESID 117 (S): HA 5.080 5.080 4.804 0.276 RESID 117 (S): CA 52.970 52.970 54.968 -1.998 RESID 117 (S): CB 63.040 63.040 63.762 -0.722 RESID 117 (S): H 7.230 7.230 7.445 -0.215 RESID 118 (P): HA 4.090 4.090 4.207 -0.117 RESID 118 (P): CA 64.550 64.550 65.256 -0.706 RESID 118 (P): CB 31.750 31.750 31.921 -0.171 RESID 119 (D): HA 4.220 4.220 4.318 -0.098 RESID 119 (D): CA 56.940 56.940 57.529 -0.589 RESID 119 (D): CB 40.060 40.060 39.828 0.232 RESID 120 (A): HA 4.040 4.040 3.920 0.120 RESID 120 (A): C 180.430 180.430 179.718 0.712 RESID 120 (A): CA 54.430 54.430 55.093 -0.663 RESID 120 (A): CB 18.050 18.050 18.470 -0.420 RESID 121 (Q): N 116.200 116.200 117.989 -1.789 RESID 121 (Q): HA 3.850 3.850 4.029 -0.179 RESID 121 (Q): C 176.830 176.830 178.733 -1.903 RESID 121 (Q): CA 56.780 56.780 58.228 -1.448 RESID 121 (Q): CB 25.600 25.600 28.034 -2.434 RESID 121 (Q): H 7.220 7.220 7.946 -0.726 RESID 122 (A): N 120.300 120.300 122.926 -2.626 RESID 122 (A): HA 3.850 3.850 4.329 -0.479 RESID 122 (A): C 179.170 179.170 179.635 -0.465 RESID 122 (A): CA 55.420 55.420 55.244 0.176 RESID 122 (A): CB 18.050 18.050 18.381 -0.331 RESID 122 (A): H 8.430 8.430 8.321 0.109 RESID 123 (A): N 117.590 117.590 121.573 -3.983 RESID 123 (A): HA 3.980 3.980 4.123 -0.143 RESID 123 (A): C 180.410 180.410 179.396 1.014 RESID 123 (A): CA 54.970 54.970 55.032 -0.062 RESID 123 (A): CB 18.030 18.030 18.284 -0.254 RESID 123 (A): H 7.630 7.630 7.742 -0.112 RESID 124 (F): N 118.510 118.510 120.194 -1.684 RESID 124 (F): HA 4.630 4.630 4.077 0.553 RESID 124 (F): C 176.900 176.900 177.269 -0.369 RESID 124 (F): CA 57.840 57.840 60.587 -2.747 RESID 124 (F): CB 38.720 38.720 38.757 -0.037 RESID 124 (F): H 7.100 7.100 7.807 -0.707 RESID 125 (Y): N 118.670 118.670 118.250 0.420 RESID 125 (Y): HA 4.250 4.250 3.778 0.472 RESID 125 (Y): C 178.370 178.370 178.124 0.246 RESID 125 (Y): CA 57.920 57.920 62.404 -4.484 RESID 125 (Y): CB 37.580 37.580 37.863 -0.283 RESID 125 (Y): H 9.030 9.030 8.416 0.614 RESID 126 (K): N 117.050 117.050 119.244 -2.194 RESID 126 (K): HA 3.870 3.870 3.927 -0.057 RESID 126 (K): C 179.030 179.030 178.816 0.214 RESID 126 (K): CA 60.560 60.560 60.058 0.502 RESID 126 (K): CB 32.770 32.770 32.264 0.506 RESID 126 (K): H 8.630 8.630 7.853 0.777 RESID 127 (L): N 119.510 119.510 120.596 -1.086 RESID 127 (L): HA 4.230 4.230 4.022 0.208 RESID 127 (L): C 180.090 180.090 179.288 0.802 RESID 127 (L): CA 57.190 57.190 57.898 -0.708 RESID 127 (L): CB 41.890 41.890 41.977 -0.087 RESID 127 (L): H 7.050 7.050 7.783 -0.733 RESID 128 (L): N 122.840 122.840 118.957 3.883 RESID 128 (L): HA 3.840 3.840 3.755 0.085 RESID 128 (L): C 179.900 179.900 179.124 0.776 RESID 128 (L): CA 58.340 58.340 57.946 0.394 RESID 128 (L): CB 41.980 41.980 41.515 0.465 RESID 128 (L): H 8.530 8.530 7.537 0.993 RESID 129 (L): N 119.210 119.210 118.944 0.266 RESID 129 (L): HA 3.820 3.820 3.876 -0.056 RESID 129 (L): C 180.680 180.680 179.637 1.043 RESID 129 (L): CA 58.370 58.370 58.046 0.324 RESID 129 (L): CB 40.870 40.870 41.594 -0.724 RESID 129 (L): H 8.300 8.300 7.703 0.597 RESID 130 (Q): N 121.110 121.110 119.004 2.106 RESID 130 (Q): HA 4.040 4.040 3.970 0.070 RESID 130 (Q): C 177.160 177.160 177.694 -0.534 RESID 130 (Q): CA 58.580 58.580 58.695 -0.115 RESID 130 (Q): CB 28.870 28.870 28.866 0.004 RESID 130 (Q): H 8.040 8.040 8.033 0.007 RESID 131 (S): N 112.190 112.190 111.830 0.360 RESID 131 (S): HA 4.370 4.370 4.596 -0.226 RESID 131 (S): C 171.790 171.790 174.137 -2.347 RESID 131 (S): CA 58.070 58.070 58.643 -0.573 RESID 131 (S): CB 63.830 63.830 63.691 0.139 RESID 131 (S): H 7.550 7.550 7.910 -0.360 RESID 132 (N): N 112.660 112.660 118.626 -5.966 RESID 132 (N): HA 4.180 4.180 4.271 -0.091 RESID 132 (N): C 173.080 173.080 173.844 -0.764 RESID 132 (N): CA 53.930 53.930 54.435 -0.505 RESID 132 (N): CB 36.330 36.330 36.982 -0.652 RESID 132 (N): H 7.640 7.640 7.790 -0.150 RESID 133 (Y): N 114.580 114.580 118.010 -3.430 RESID 133 (Y): HA 5.180 5.180 4.786 0.394 RESID 133 (Y): CA 54.800 54.800 55.423 -0.623 RESID 133 (Y): CB 38.990 38.990 37.894 1.096 RESID 133 (Y): H 8.300 8.300 8.436 -0.136 RESID 134 (P): HA 4.020 4.020 4.132 -0.112 RESID 134 (P): CA 65.560 65.560 65.703 -0.143 RESID 134 (P): CB 31.810 31.810 31.980 -0.170 RESID 135 (Q): HA 3.860 3.860 4.111 -0.251 RESID 135 (Q): C 177.590 177.590 178.868 -1.278 RESID 135 (Q): CA 58.740 58.740 59.218 -0.478 RESID 135 (Q): CB 26.860 26.860 28.006 -1.146 RESID 136 (Y): N 119.770 119.770 119.123 0.647 RESID 136 (Y): HA 4.740 4.740 4.279 0.461 RESID 136 (Y): C 178.360 178.360 178.171 0.189 RESID 136 (Y): CA 57.800 57.800 61.222 -3.422 RESID 136 (Y): CB 37.610 37.610 38.003 -0.393 RESID 136 (Y): H 7.190 7.190 8.142 -0.952 RESID 137 (V): N 120.150 120.150 119.573 0.577 RESID 137 (V): HA 3.380 3.380 3.726 -0.346 RESID 137 (V): C 176.300 176.300 178.012 -1.712 RESID 137 (V): CA 65.840 65.840 67.507 -1.667 RESID 137 (V): CB 31.210 31.210 31.323 -0.113 RESID 137 (V): H 7.090 7.090 7.639 -0.549 RESID 138 (V): N 116.790 116.790 119.656 -2.866 RESID 138 (V): HA 3.550 3.550 4.028 -0.478 RESID 138 (V): C 176.590 176.590 177.869 -1.279 RESID 138 (V): CA 66.890 66.890 67.875 -0.985 RESID 138 (V): CB 32.060 32.060 31.369 0.691 RESID 138 (V): H 7.040 7.040 7.965 -0.925 RESID 139 (S): N 110.510 110.510 114.657 -4.147 RESID 139 (S): HA 4.120 4.120 4.147 -0.027 RESID 139 (S): C 177.270 177.270 176.555 0.715 RESID 139 (S): CA 61.080 61.080 61.873 -0.793 RESID 139 (S): CB 62.600 62.600 63.090 -0.490 RESID 139 (S): H 7.810 7.810 7.897 -0.087 RESID 140 (R): N 122.490 122.490 120.434 2.056 RESID 140 (R): HA 4.060 4.060 4.173 -0.113 RESID 140 (R): C 177.250 177.250 179.164 -1.914 RESID 140 (R): CA 60.200 60.200 59.199 1.002 RESID 140 (R): CB 30.130 30.130 30.318 -0.188 RESID 140 (R): H 7.680 7.680 7.770 -0.090 RESID 141 (F): N 119.580 119.580 120.758 -1.178 RESID 141 (F): HA 3.860 3.860 4.444 -0.584 RESID 141 (F): C 177.660 177.660 176.610 1.050 RESID 141 (F): CA 61.640 61.640 60.782 0.858 RESID 141 (F): CB 40.070 40.070 39.076 0.994 RESID 141 (F): H 8.730 8.730 8.538 0.192 RESID 142 (E): N 112.170 112.170 116.099 -3.929 RESID 142 (E): HA 3.950 3.950 4.159 -0.209 RESID 142 (E): C 176.440 176.440 176.975 -0.535 RESID 142 (E): CA 56.150 56.150 56.870 -0.720 RESID 142 (E): CB 29.520 29.520 29.966 -0.446 RESID 142 (E): H 7.390 7.390 7.881 -0.491 RESID 143 (T): N 121.890 121.890 118.556 3.334 RESID 143 (T): HA 4.340 4.340 4.668 -0.328 RESID 143 (T): CA 61.900 61.900 60.300 1.600 RESID 143 (T): CB 69.700 69.700 68.144 1.556 RESID 143 (T): H 7.840 7.840 7.646 0.194 RESID 144 (P): HA 4.170 4.170 4.268 -0.098 RESID 144 (P): CA 63.510 63.510 64.095 -0.585 RESID 144 (P): CB 31.810 31.810 31.881 -0.071 RESID 145 (G): C 173.780 173.780 174.603 -0.823 RESID 145 (G): CA 44.870 44.870 44.962 -0.092 RESID 146 (I): N 120.790 120.790 121.134 -0.344 RESID 146 (I): HA 4.030 4.030 4.119 -0.089 RESID 146 (I): C 176.380 176.380 174.842 1.538 RESID 146 (I): CA 60.980 60.980 60.614 0.366 RESID 146 (I): CB 36.220 36.220 39.587 -3.367 RESID 146 (I): H 7.000 7.000 7.452 -0.452 RESID 147 (A): N 132.190 132.190 128.762 3.428 RESID 147 (A): HA 4.030 4.030 4.286 -0.256 RESID 147 (A): C 175.470 175.470 176.150 -0.680 RESID 147 (A): CA 53.420 53.420 52.606 0.814 RESID 147 (A): CB 20.470 20.470 19.562 0.908 RESID 147 (A): H 8.110 8.110 8.422 -0.312 RESID 148 (S): N 111.100 111.100 114.446 -3.346 RESID 148 (S): HA 4.940 4.940 4.830 0.110 RESID 148 (S): C 172.190 172.190 173.209 -1.019 RESID 148 (S): CA 55.480 55.480 57.388 -1.908 RESID 148 (S): CB 65.360 65.360 64.891 0.469 RESID 148 (S): H 8.150 8.150 8.214 -0.064 RESID 149 (S): N 113.180 113.180 117.630 -4.450 RESID 149 (S): HA 4.950 4.950 4.850 0.100 RESID 149 (S): CA 56.010 56.010 55.078 0.932 RESID 149 (S): CB 62.720 62.720 64.390 -1.670 RESID 149 (S): H 7.840 7.840 7.562 0.278 RESID 150 (P): HA 4.290 4.290 3.993 0.297 RESID 150 (P): CA 66.490 66.490 65.815 0.675 RESID 150 (P): CB 31.440 31.440 31.612 -0.172 RESID 151 (E): HA 4.090 4.090 4.021 0.069 RESID 151 (E): C 179.370 179.370 178.818 0.552 RESID 151 (E): CA 59.680 59.680 59.481 0.199 RESID 151 (E): CB 29.890 29.890 29.036 0.854 RESID 152 (C): N 116.520 116.520 117.859 -1.339 RESID 152 (C): HA 4.240 4.240 3.880 0.360 RESID 152 (C): C 176.560 176.560 176.707 -0.147 RESID 152 (C): CA 65.170 65.170 62.342 2.828 RESID 152 (C): CB 28.360 28.360 26.034 2.326 RESID 152 (C): H 7.710 7.710 7.593 0.117 RESID 153 (M): N 118.160 118.160 119.286 -1.126 RESID 153 (M): HA 3.880 3.880 3.620 0.260 RESID 153 (M): C 177.380 177.380 178.287 -0.907 RESID 153 (M): CA 59.500 59.500 59.874 -0.374 RESID 153 (M): CB 32.780 32.780 32.037 0.743 RESID 153 (M): H 8.490 8.490 8.075 0.415 RESID 154 (E): N 119.660 119.660 119.663 -0.003 RESID 154 (E): HA 3.860 3.860 3.936 -0.076 RESID 154 (E): C 179.260 179.260 179.322 -0.062 RESID 154 (E): CA 59.880 59.880 59.400 0.480 RESID 154 (E): CB 29.780 29.780 29.494 0.286 RESID 154 (E): H 8.150 8.150 7.704 0.446 RESID 155 (L): N 121.910 121.910 120.017 1.893 RESID 155 (L): HA 4.050 4.050 3.979 0.071 RESID 155 (L): C 177.760 177.760 179.082 -1.322 RESID 155 (L): CA 57.790 57.790 57.717 0.073 RESID 155 (L): CB 41.380 41.380 41.651 -0.272 RESID 155 (L): H 7.580 7.580 7.666 -0.086 RESID 156 (Y): N 121.320 121.320 119.621 1.699 RESID 156 (Y): HA 3.710 3.710 3.845 -0.135 RESID 156 (Y): C 176.130 176.130 177.264 -1.134 RESID 156 (Y): CA 59.650 59.650 61.081 -1.431 RESID 156 (Y): CB 38.370 38.370 37.534 0.836 RESID 156 (Y): H 8.130 8.130 7.832 0.298 RESID 157 (M): N 117.770 117.770 119.536 -1.766 RESID 157 (M): HA 3.430 3.430 3.589 -0.159 RESID 157 (M): C 177.560 177.560 177.873 -0.313 RESID 157 (M): CA 59.590 59.590 59.738 -0.148 RESID 157 (M): CB 32.830 32.830 32.378 0.452 RESID 157 (M): H 8.320 8.320 7.928 0.392 RESID 158 (E): N 119.230 119.230 118.979 0.251 RESID 158 (E): HA 3.930 3.930 4.064 -0.134 RESID 158 (E): C 178.310 178.310 178.911 -0.601 RESID 158 (E): CA 58.880 58.880 59.249 -0.369 RESID 158 (E): CB 28.660 28.660 29.397 -0.737 RESID 158 (E): H 7.560 7.560 7.723 -0.163 RESID 159 (A): N 122.050 122.050 122.226 -0.176 RESID 159 (A): HA 3.620 3.620 4.013 -0.393 RESID 159 (A): C 178.620 178.620 179.608 -0.988 RESID 159 (A): CA 55.600 55.600 55.032 0.568 RESID 159 (A): CB 19.130 19.130 18.202 0.928 RESID 159 (A): H 8.100 8.100 7.647 0.453 RESID 160 (L): N 116.480 116.480 118.525 -2.045 RESID 160 (L): HA 3.490 3.490 3.642 -0.152 RESID 160 (L): C 179.580 179.580 179.293 0.287 RESID 160 (L): CA 57.340 57.340 57.792 -0.452 RESID 160 (L): CB 42.070 42.070 41.273 0.797 RESID 160 (L): H 8.230 8.230 7.606 0.624 RESID 161 (Q): N 117.810 117.810 117.804 0.006 RESID 161 (Q): HA 3.370 3.370 3.771 -0.401 RESID 161 (Q): C 179.560 179.560 179.082 0.478 RESID 161 (Q): CA 59.160 59.160 58.986 0.174 RESID 161 (Q): CB 28.170 28.170 28.282 -0.112 RESID 161 (Q): H 7.700 7.700 7.794 -0.094 RESID 162 (R): N 118.560 118.560 119.619 -1.059 RESID 162 (R): HA 3.990 3.990 4.031 -0.041 RESID 162 (R): C 178.470 178.470 178.433 0.037 RESID 162 (R): CA 59.020 59.020 58.895 0.124 RESID 162 (R): CB 30.430 30.430 30.232 0.198 RESID 162 (R): H 8.040 8.040 7.690 0.350 RESID 163 (I): N 111.020 111.020 111.673 -0.653 RESID 163 (I): HA 4.430 4.430 4.352 0.078 RESID 163 (I): CA 61.110 61.110 60.559 0.551 RESID 163 (I): CB 37.590 37.590 37.015 0.575 RESID 163 (I): H 7.360 7.360 7.520 -0.160 RESID 164 (G): C 174.840 174.840 174.446 0.394 RESID 164 (G): CA 45.650 45.650 45.240 0.410 RESID 165 (R): N 124.060 124.060 120.459 3.601 RESID 165 (R): HA 4.500 4.500 4.432 0.068 RESID 165 (R): CA 54.740 54.740 54.724 0.016 RESID 165 (R): CB 28.930 28.930 29.328 -0.398 RESID 165 (R): H 8.030 8.030 7.716 0.314 RESID 166 (H): HA 4.310 4.310 4.237 0.073 RESID 166 (H): CA 57.770 57.770 60.840 -3.070 RESID 166 (H): CB 31.680 31.680 29.612 2.068 RESID 167 (S): HA 4.240 4.240 4.108 0.132 RESID 167 (S): CA 61.260 61.260 61.967 -0.707 RESID 167 (S): CB 62.220 62.220 62.767 -0.547 RESID 168 (E): HA 3.990 3.990 4.037 -0.047 RESID 168 (E): CA 59.600 59.600 59.061 0.539 RESID 168 (E): CB 29.840 29.840 29.258 0.582 RESID 169 (A): HA 3.750 3.750 3.762 -0.012 RESID 169 (A): C 178.850 178.850 178.906 -0.056 RESID 169 (A): CA 55.080 55.080 55.533 -0.453 RESID 169 (A): CB 18.430 18.430 17.941 0.489 RESID 169 (A): H 7.630 7.630 7.351 0.279 RESID 170 (D): N 118.200 118.200 119.338 -1.138 RESID 170 (D): HA 4.360 4.360 4.285 0.075 RESID 170 (D): C 177.860 177.860 177.886 -0.026 RESID 170 (D): CA 56.720 56.720 57.109 -0.389 RESID 170 (D): CB 40.630 40.630 40.745 -0.115 RESID 170 (D): H 8.130 8.130 7.863 0.267 RESID 171 (A): N 122.450 122.450 122.453 -0.003 RESID 171 (A): HA 4.090 4.090 4.092 -0.002 RESID 171 (A): C 180.200 180.200 179.887 0.313 RESID 171 (A): CA 54.630 54.630 55.009 -0.379 RESID 171 (A): CB 17.960 17.960 18.645 -0.685 RESID 171 (A): H 7.520 7.520 7.535 -0.015 RESID 172 (V): N 119.580 119.580 119.233 0.347 RESID 172 (V): HA 3.710 3.710 3.823 -0.113 RESID 172 (V): CA 65.790 65.790 66.240 -0.450 RESID 172 (V): CB 31.480 31.480 31.452 0.028 RESID 172 (V): H 7.620 7.620 7.784 -0.164 RESID 173 (R): HA 3.800 3.800 3.904 -0.104 RESID 173 (R): CA 59.370 59.370 59.425 -0.056 RESID 173 (R): CB 29.730 29.730 29.852 -0.122 RESID 173 (R): H 8.090 8.090 7.933 0.157 RESID 174 (Q): HA 4.040 4.040 4.026 0.014 RESID 174 (Q): CA 58.120 58.120 58.837 -0.717 RESID 174 (Q): CB 28.840 28.840 28.390 0.450 RESID 175 (N): HA 4.610 4.610 4.531 0.079 RESID 175 (N): CA 54.860 54.860 56.101 -1.241 RESID 175 (N): CB 38.810 38.810 38.580 0.230 RESID 176 (L): HA 4.140 4.140 3.983 0.157 RESID 176 (L): CA 56.680 56.680 57.346 -0.666 RESID 176 (L): CB 42.410 42.410 41.777 0.633 N HA C CA CB H RESID 99 (V): ----- -0.162 ----- 0.593 -1.359 ----- RESID 100 (S): ----- -0.211 ----- 0.956 -0.565 ----- RESID 101 (H): ----- -0.014 ----- 1.249 1.439 ----- RESID 102 (A): ----- 0.462 ----- -2.387 1.329 ----- RESID 103 (M): ----- 0.274 ----- -1.436 0.234 ----- RESID 104 (L): ----- 0.067 ----- 0.887 0.246 ----- RESID 105 (A): ----- 0.034 ----- 0.265 -0.615 ----- RESID 106 (T): ----- -0.150 -0.525 -0.381 -0.023 ----- RESID 107 (R): -0.213 -0.290 0.159 -1.739 -0.887 0.404 RESID 108 (E): 3.565 -1.176 -1.297 -0.281 0.430 0.331 RESID 109 (Q): -0.543 -0.012 0.973 -0.205 -0.536 -0.408 RESID 110 (E): -1.130 -0.137 0.074 -0.097 0.207 0.149 RESID 111 (A): 0.870 -0.146 0.090 0.011 -1.497 -0.020 RESID 112 (N): -0.874 0.186 -1.155 -1.972 -0.231 -0.035 RESID 113 (K): 2.105 -0.021 -0.610 -0.381 -0.503 -0.228 RESID 114 (D): -1.580 0.046 0.732 -0.882 -1.202 -1.010 RESID 115 (L): 0.205 -0.580 -0.917 1.303 -0.511 -0.183 RESID 116 (T): -5.059 -0.008 -0.728 -0.551 0.781 -0.064 RESID 117 (S): -0.851 0.276 ----- -1.998 -0.722 -0.215 RESID 118 (P): ----- -0.117 ----- -0.706 -0.171 ----- RESID 119 (D): ----- -0.098 ----- -0.589 0.232 ----- RESID 120 (A): ----- 0.120 0.712 -0.663 -0.420 ----- RESID 121 (Q): -1.789 -0.179 -1.903 -1.448 -2.434 -0.726 RESID 122 (A): -2.626 -0.479 -0.465 0.176 -0.331 0.109 RESID 123 (A): -3.983 -0.143 1.014 -0.062 -0.254 -0.112 RESID 124 (F): -1.684 0.553 -0.369 -2.747 -0.037 -0.707 RESID 125 (Y): 0.420 0.472 0.246 -4.484 -0.283 0.614 RESID 126 (K): -2.194 -0.057 0.214 0.502 0.506 0.777 RESID 127 (L): -1.086 0.208 0.802 -0.708 -0.087 -0.733 RESID 128 (L): 3.883 0.085 0.776 0.394 0.465 0.993 RESID 129 (L): 0.266 -0.056 1.043 0.324 -0.724 0.597 RESID 130 (Q): 2.106 0.070 -0.534 -0.115 0.004 0.007 RESID 131 (S): 0.360 -0.226 -2.347 -0.573 0.139 -0.360 RESID 132 (N): -5.966 -0.091 -0.764 -0.505 -0.652 -0.150 RESID 133 (Y): -3.430 0.394 ----- -0.623 1.096 -0.136 RESID 134 (P): ----- -0.112 ----- -0.143 -0.170 ----- RESID 135 (Q): ----- -0.251 -1.278 -0.478 -1.146 ----- RESID 136 (Y): 0.647 0.461 0.189 -3.422 -0.393 -0.952 RESID 137 (V): 0.577 -0.346 -1.712 -1.667 -0.113 -0.549 RESID 138 (V): -2.866 -0.478 -1.279 -0.985 0.691 -0.925 RESID 139 (S): -4.147 -0.027 0.715 -0.793 -0.490 -0.087 RESID 140 (R): 2.056 -0.113 -1.914 1.002 -0.188 -0.090 RESID 141 (F): -1.178 -0.584 1.050 0.858 0.994 0.192 RESID 142 (E): -3.929 -0.209 -0.535 -0.720 -0.446 -0.491 RESID 143 (T): 3.334 -0.328 ----- 1.600 1.556 0.194 RESID 144 (P): ----- -0.098 ----- -0.585 -0.071 ----- RESID 145 (G): ----- ----- -0.823 -0.092 ----- ----- RESID 146 (I): -0.344 -0.089 1.538 0.366 -3.367 -0.452 RESID 147 (A): 3.428 -0.256 -0.680 0.814 0.908 -0.312 RESID 148 (S): -3.346 0.110 -1.019 -1.908 0.469 -0.064 RESID 149 (S): -4.450 0.100 ----- 0.932 -1.670 0.278 RESID 150 (P): ----- 0.297 ----- 0.675 -0.172 ----- RESID 151 (E): ----- 0.069 0.552 0.199 0.854 ----- RESID 152 (C): -1.339 0.360 -0.147 2.828 2.326 0.117 RESID 153 (M): -1.126 0.260 -0.907 -0.374 0.743 0.415 RESID 154 (E): -0.003 -0.076 -0.062 0.480 0.286 0.446 RESID 155 (L): 1.893 0.071 -1.322 0.073 -0.272 -0.086 RESID 156 (Y): 1.699 -0.135 -1.134 -1.431 0.836 0.298 RESID 157 (M): -1.766 -0.159 -0.313 -0.148 0.452 0.392 RESID 158 (E): 0.251 -0.134 -0.601 -0.369 -0.737 -0.163 RESID 159 (A): -0.176 -0.393 -0.988 0.568 0.928 0.453 RESID 160 (L): -2.045 -0.152 0.287 -0.452 0.797 0.624 RESID 161 (Q): 0.006 -0.401 0.478 0.174 -0.112 -0.094 RESID 162 (R): -1.059 -0.041 0.037 0.124 0.198 0.350 RESID 163 (I): -0.653 0.078 ----- 0.551 0.575 -0.160 RESID 164 (G): ----- ----- 0.394 0.410 ----- ----- RESID 165 (R): 3.601 0.068 ----- 0.016 -0.398 0.314 RESID 166 (H): ----- 0.073 ----- -3.070 2.068 ----- RESID 167 (S): ----- 0.132 ----- -0.707 -0.547 ----- RESID 168 (E): ----- -0.047 ----- 0.539 0.582 ----- RESID 169 (A): ----- -0.012 -0.056 -0.453 0.489 0.279 RESID 170 (D): -1.138 0.075 -0.026 -0.389 -0.115 0.267 RESID 171 (A): -0.003 -0.002 0.313 -0.379 -0.685 -0.015 RESID 172 (V): 0.347 -0.113 ----- -0.450 0.028 -0.164 RESID 173 (R): ----- -0.104 ----- -0.056 -0.122 0.157 RESID 174 (Q): ----- 0.014 ----- -0.717 0.450 ----- RESID 175 (N): ----- 0.079 ----- -1.241 0.230 ----- RESID 176 (L): ----- 0.157 ----- -0.666 0.633 ----- DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 52 Average Difference: 0.595 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 81 Average Difference: 0.037 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 52 Average Difference: 0.270 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 79 Average Difference: 0.349 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 77 Average Difference: 0.016 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 54 Average Difference: 0.017 +/- 0.438 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.283 -0.013 RESID 98 (A): CA 52.680 52.680 52.293 0.387 RESID 98 (A): CB 19.140 19.140 19.446 -0.306 RESID 99 (V): HA 4.090 4.090 4.335 -0.245 RESID 99 (V): CA 62.090 62.090 61.411 0.679 RESID 99 (V): CB 32.910 32.910 35.251 -2.341 RESID 100 (S): HA 4.440 4.440 4.574 -0.134 RESID 100 (S): CA 58.220 58.220 57.164 1.056 RESID 100 (S): CB 63.900 63.900 64.826 -0.926 RESID 101 (H): HA 4.320 4.320 4.205 0.115 RESID 101 (H): CA 59.360 59.360 59.810 -0.450 RESID 101 (H): CB 30.560 30.560 29.659 0.901 RESID 102 (A): HA 4.290 4.290 4.040 0.250 RESID 102 (A): CA 52.270 52.270 54.806 -2.536 RESID 102 (A): CB 19.120 19.120 18.349 0.771 RESID 103 (M): HA 4.290 4.290 4.158 0.132 RESID 103 (M): CA 57.500 57.500 57.511 -0.011 RESID 103 (M): CB 32.270 32.270 31.279 0.991 RESID 104 (L): HA 3.990 3.990 3.941 0.049 RESID 104 (L): CA 58.660 58.660 57.672 0.988 RESID 104 (L): CB 41.730 41.730 41.024 0.706 RESID 105 (A): HA 4.070 4.070 3.989 0.081 RESID 105 (A): CA 55.050 55.050 54.887 0.163 RESID 105 (A): CB 17.860 17.860 18.281 -0.421 RESID 106 (T): HA 3.870 3.870 3.915 -0.045 RESID 106 (T): C 176.470 176.470 176.928 -0.458 RESID 106 (T): CA 66.390 66.390 66.700 -0.310 RESID 106 (T): CB 68.680 68.680 68.365 0.315 RESID 107 (R): N 120.110 120.110 119.684 0.426 RESID 107 (R): HA 4.000 4.000 4.064 -0.064 RESID 107 (R): C 178.780 178.780 178.807 -0.027 RESID 107 (R): CA 57.640 57.640 58.600 -0.960 RESID 107 (R): CB 29.310 29.310 29.370 -0.060 RESID 107 (R): H 8.110 8.110 7.791 0.319 RESID 108 (E): N 124.150 124.150 120.203 3.947 RESID 108 (E): HA 2.170 2.170 3.233 -1.063 RESID 108 (E): C 177.220 177.220 178.421 -1.201 RESID 108 (E): CA 59.130 59.130 59.282 -0.152 RESID 108 (E): CB 29.670 29.670 29.114 0.556 RESID 108 (E): H 8.330 8.330 7.966 0.364 RESID 109 (Q): N 117.750 117.750 119.162 -1.412 RESID 109 (Q): HA 3.860 3.860 3.869 -0.009 RESID 109 (Q): C 179.570 179.570 177.921 1.649 RESID 109 (Q): CA 58.840 58.840 59.047 -0.207 RESID 109 (Q): CB 28.060 28.060 28.557 -0.497 RESID 109 (Q): H 7.670 7.670 7.881 -0.211 RESID 110 (E): N 118.560 118.560 119.684 -1.124 RESID 110 (E): HA 3.790 3.790 3.939 -0.149 RESID 110 (E): C 178.860 178.860 178.570 0.290 RESID 110 (E): CA 59.060 59.060 59.272 -0.212 RESID 110 (E): CB 29.560 29.560 29.526 0.034 RESID 110 (E): H 7.820 7.820 7.641 0.179 RESID 111 (A): N 122.870 122.870 121.392 1.478 RESID 111 (A): HA 3.780 3.780 3.992 -0.212 RESID 111 (A): C 179.250 179.250 179.359 -0.109 RESID 111 (A): CA 54.770 54.770 54.856 -0.086 RESID 111 (A): CB 16.870 16.870 18.201 -1.331 RESID 111 (A): H 7.740 7.740 7.615 0.125 RESID 112 (N): N 114.500 114.500 115.119 -0.619 RESID 112 (N): HA 4.530 4.530 4.346 0.184 RESID 112 (N): C 176.280 176.280 177.534 -1.254 RESID 112 (N): CA 53.360 53.360 55.339 -1.979 RESID 112 (N): CB 37.970 37.970 38.256 -0.286 RESID 112 (N): H 7.910 7.910 7.980 -0.070 RESID 113 (K): N 120.590 120.590 117.713 2.877 RESID 113 (K): HA 4.020 4.020 4.035 -0.015 RESID 113 (K): C 176.340 176.340 177.013 -0.673 RESID 113 (K): CA 58.090 58.090 58.674 -0.584 RESID 113 (K): CB 32.620 32.620 33.010 -0.390 RESID 113 (K): H 7.500 7.500 7.704 -0.204 RESID 114 (D): N 116.100 116.100 117.999 -1.899 RESID 114 (D): HA 4.840 4.840 4.774 0.066 RESID 114 (D): C 176.000 176.000 175.227 0.773 RESID 114 (D): CA 52.600 52.600 53.380 -0.780 RESID 114 (D): CB 40.470 40.470 41.604 -1.134 RESID 114 (D): H 6.850 6.850 7.817 -0.967 RESID 115 (L): N 123.860 123.860 123.572 0.288 RESID 115 (L): HA 4.070 4.070 4.675 -0.605 RESID 115 (L): C 176.310 176.310 176.935 -0.625 RESID 115 (L): CA 57.060 57.060 55.766 1.294 RESID 115 (L): CB 41.640 41.640 42.019 -0.379 RESID 115 (L): H 8.430 8.430 8.562 -0.132 RESID 116 (T): N 103.540 103.540 108.276 -4.736 RESID 116 (T): HA 4.350 4.350 4.353 -0.003 RESID 116 (T): C 174.280 174.280 174.888 -0.608 RESID 116 (T): CA 61.720 61.720 62.270 -0.550 RESID 116 (T): CB 69.100 69.100 68.616 0.484 RESID 116 (T): H 7.910 7.910 7.799 0.111 RESID 117 (S): N 116.860 116.860 116.977 -0.117 RESID 117 (S): HA 5.080 5.080 4.991 0.089 RESID 117 (S): CA 52.970 52.970 54.577 -1.607 RESID 117 (S): CB 63.040 63.040 63.924 -0.884 RESID 117 (S): H 7.230 7.230 7.559 -0.329 RESID 118 (P): HA 4.090 4.090 4.189 -0.099 RESID 118 (P): CA 64.550 64.550 65.520 -0.970 RESID 118 (P): CB 31.750 31.750 31.933 -0.183 RESID 119 (D): HA 4.220 4.220 4.330 -0.110 RESID 119 (D): CA 56.940 56.940 57.448 -0.508 RESID 119 (D): CB 40.060 40.060 40.332 -0.272 RESID 120 (A): HA 4.040 4.040 3.955 0.085 RESID 120 (A): C 180.430 180.430 179.968 0.462 RESID 120 (A): CA 54.430 54.430 54.968 -0.538 RESID 120 (A): CB 18.050 18.050 18.545 -0.495 RESID 121 (Q): N 116.200 116.200 117.989 -1.789 RESID 121 (Q): HA 3.850 3.850 4.021 -0.171 RESID 121 (Q): C 176.830 176.830 178.721 -1.891 RESID 121 (Q): CA 56.780 56.780 58.221 -1.441 RESID 121 (Q): CB 25.600 25.600 28.022 -2.422 RESID 121 (Q): H 7.220 7.220 7.920 -0.700 RESID 122 (A): N 120.300 120.300 122.900 -2.600 RESID 122 (A): HA 3.850 3.850 4.337 -0.487 RESID 122 (A): C 179.170 179.170 179.635 -0.465 RESID 122 (A): CA 55.420 55.420 55.240 0.180 RESID 122 (A): CB 18.050 18.050 18.388 -0.338 RESID 122 (A): H 8.430 8.430 8.330 0.100 RESID 123 (A): N 117.590 117.590 121.583 -3.993 RESID 123 (A): HA 3.980 3.980 4.125 -0.145 RESID 123 (A): C 180.410 180.410 179.367 1.043 RESID 123 (A): CA 54.970 54.970 55.034 -0.064 RESID 123 (A): CB 18.030 18.030 18.283 -0.253 RESID 123 (A): H 7.630 7.630 7.749 -0.119 RESID 124 (F): N 118.510 118.510 120.232 -1.722 RESID 124 (F): HA 4.630 4.630 4.072 0.558 RESID 124 (F): C 176.900 176.900 177.277 -0.377 RESID 124 (F): CA 57.840 57.840 60.651 -2.811 RESID 124 (F): CB 38.720 38.720 38.747 -0.027 RESID 124 (F): H 7.100 7.100 7.833 -0.733 RESID 125 (Y): N 118.670 118.670 118.157 0.513 RESID 125 (Y): HA 4.250 4.250 3.781 0.469 RESID 125 (Y): C 178.370 178.370 178.133 0.237 RESID 125 (Y): CA 57.920 57.920 62.381 -4.461 RESID 125 (Y): CB 37.580 37.580 37.840 -0.260 RESID 125 (Y): H 9.030 9.030 8.398 0.632 RESID 126 (K): N 117.050 117.050 119.273 -2.223 RESID 126 (K): HA 3.870 3.870 3.928 -0.058 RESID 126 (K): C 179.030 179.030 178.850 0.180 RESID 126 (K): CA 60.560 60.560 60.111 0.450 RESID 126 (K): CB 32.770 32.770 32.346 0.424 RESID 126 (K): H 8.630 8.630 7.827 0.803 RESID 127 (L): N 119.510 119.510 120.007 -0.497 RESID 127 (L): HA 4.230 4.230 4.036 0.194 RESID 127 (L): C 180.090 180.090 179.413 0.677 RESID 127 (L): CA 57.190 57.190 57.842 -0.652 RESID 127 (L): CB 41.890 41.890 41.782 0.108 RESID 127 (L): H 7.050 7.050 7.902 -0.852 RESID 128 (L): N 122.840 122.840 119.069 3.771 RESID 128 (L): HA 3.840 3.840 3.781 0.059 RESID 128 (L): C 179.900 179.900 179.139 0.761 RESID 128 (L): CA 58.340 58.340 57.913 0.427 RESID 128 (L): CB 41.980 41.980 41.478 0.502 RESID 128 (L): H 8.530 8.530 7.608 0.922 RESID 129 (L): N 119.210 119.210 119.089 0.121 RESID 129 (L): HA 3.820 3.820 3.861 -0.041 RESID 129 (L): C 180.680 180.680 179.598 1.082 RESID 129 (L): CA 58.370 58.370 58.082 0.288 RESID 129 (L): CB 40.870 40.870 41.636 -0.766 RESID 129 (L): H 8.300 8.300 7.701 0.599 RESID 130 (Q): N 121.110 121.110 118.593 2.517 RESID 130 (Q): HA 4.040 4.040 4.030 0.010 RESID 130 (Q): C 177.160 177.160 177.891 -0.731 RESID 130 (Q): CA 58.580 58.580 58.679 -0.099 RESID 130 (Q): CB 28.870 28.870 28.857 0.013 RESID 130 (Q): H 8.040 8.040 7.982 0.058 RESID 131 (S): N 112.190 112.190 112.876 -0.686 RESID 131 (S): HA 4.370 4.370 4.500 -0.130 RESID 131 (S): C 171.790 171.790 173.441 -1.651 RESID 131 (S): CA 58.070 58.070 58.951 -0.881 RESID 131 (S): CB 63.830 63.830 63.224 0.606 RESID 131 (S): H 7.550 7.550 7.945 -0.395 RESID 132 (N): N 112.660 112.660 115.201 -2.541 RESID 132 (N): HA 4.180 4.180 4.354 -0.174 RESID 132 (N): C 173.080 173.080 174.262 -1.182 RESID 132 (N): CA 53.930 53.930 54.493 -0.563 RESID 132 (N): CB 36.330 36.330 35.907 0.423 RESID 132 (N): H 7.640 7.640 7.810 -0.170 RESID 133 (Y): N 114.580 114.580 118.473 -3.893 RESID 133 (Y): HA 5.180 5.180 4.755 0.425 RESID 133 (Y): CA 54.800 54.800 55.758 -0.958 RESID 133 (Y): CB 38.990 38.990 37.962 1.028 RESID 133 (Y): H 8.300 8.300 8.290 0.010 RESID 134 (P): HA 4.020 4.020 4.124 -0.104 RESID 134 (P): CA 65.560 65.560 65.914 -0.354 RESID 134 (P): CB 31.810 31.810 31.955 -0.145 RESID 135 (Q): HA 3.860 3.860 4.122 -0.262 RESID 135 (Q): C 177.590 177.590 178.572 -0.982 RESID 135 (Q): CA 58.740 58.740 59.160 -0.420 RESID 135 (Q): CB 26.860 26.860 28.343 -1.483 RESID 136 (Y): N 119.770 119.770 118.759 1.011 RESID 136 (Y): HA 4.740 4.740 4.345 0.395 RESID 136 (Y): C 178.360 178.360 178.280 0.080 RESID 136 (Y): CA 57.800 57.800 60.617 -2.817 RESID 136 (Y): CB 37.610 37.610 38.094 -0.484 RESID 136 (Y): H 7.190 7.190 8.054 -0.864 RESID 137 (V): N 120.150 120.150 119.581 0.569 RESID 137 (V): HA 3.380 3.380 3.752 -0.372 RESID 137 (V): C 176.300 176.300 178.116 -1.816 RESID 137 (V): CA 65.840 65.840 67.396 -1.556 RESID 137 (V): CB 31.210 31.210 31.309 -0.100 RESID 137 (V): H 7.090 7.090 7.669 -0.579 RESID 138 (V): N 116.790 116.790 119.809 -3.019 RESID 138 (V): HA 3.550 3.550 4.089 -0.539 RESID 138 (V): C 176.590 176.590 178.386 -1.796 RESID 138 (V): CA 66.890 66.890 66.584 0.306 RESID 138 (V): CB 32.060 32.060 30.814 1.246 RESID 138 (V): H 7.040 7.040 7.989 -0.949 RESID 139 (S): N 110.510 110.510 115.665 -5.155 RESID 139 (S): HA 4.120 4.120 4.183 -0.063 RESID 139 (S): C 177.270 177.270 176.616 0.654 RESID 139 (S): CA 61.080 61.080 62.191 -1.111 RESID 139 (S): CB 62.600 62.600 62.906 -0.306 RESID 139 (S): H 7.810 7.810 7.985 -0.175 RESID 140 (R): N 122.490 122.490 122.505 -0.015 RESID 140 (R): HA 4.060 4.060 4.161 -0.101 RESID 140 (R): C 177.250 177.250 178.809 -1.559 RESID 140 (R): CA 60.200 60.200 59.191 1.009 RESID 140 (R): CB 30.130 30.130 30.368 -0.238 RESID 140 (R): H 7.680 7.680 7.918 -0.238 RESID 141 (F): N 119.580 119.580 120.640 -1.060 RESID 141 (F): HA 3.860 3.860 4.444 -0.584 RESID 141 (F): C 177.660 177.660 176.497 1.163 RESID 141 (F): CA 61.640 61.640 60.916 0.724 RESID 141 (F): CB 40.070 40.070 39.152 0.918 RESID 141 (F): H 8.730 8.730 8.472 0.258 RESID 142 (E): N 112.170 112.170 116.414 -4.244 RESID 142 (E): HA 3.950 3.950 4.093 -0.143 RESID 142 (E): C 176.440 176.440 177.021 -0.581 RESID 142 (E): CA 56.150 56.150 57.242 -1.092 RESID 142 (E): CB 29.520 29.520 30.160 -0.640 RESID 142 (E): H 7.390 7.390 7.840 -0.450 RESID 143 (T): N 121.890 121.890 118.388 3.502 RESID 143 (T): HA 4.340 4.340 4.613 -0.273 RESID 143 (T): CA 61.900 61.900 60.602 1.298 RESID 143 (T): CB 69.700 69.700 68.461 1.239 RESID 143 (T): H 7.840 7.840 7.634 0.206 RESID 144 (P): HA 4.170 4.170 4.258 -0.088 RESID 144 (P): CA 63.510 63.510 64.104 -0.594 RESID 144 (P): CB 31.810 31.810 31.853 -0.043 RESID 145 (G): C 173.780 173.780 174.615 -0.835 RESID 145 (G): CA 44.870 44.870 44.964 -0.094 RESID 146 (I): N 120.790 120.790 121.201 -0.411 RESID 146 (I): HA 4.030 4.030 4.102 -0.072 RESID 146 (I): C 176.380 176.380 174.860 1.520 RESID 146 (I): CA 60.980 60.980 60.642 0.338 RESID 146 (I): CB 36.220 36.220 39.506 -3.286 RESID 146 (I): H 7.000 7.000 7.441 -0.441 RESID 147 (A): N 132.190 132.190 128.885 3.305 RESID 147 (A): HA 4.030 4.030 4.270 -0.240 RESID 147 (A): C 175.470 175.470 176.394 -0.924 RESID 147 (A): CA 53.420 53.420 52.699 0.721 RESID 147 (A): CB 20.470 20.470 19.639 0.831 RESID 147 (A): H 8.110 8.110 8.397 -0.287 RESID 148 (S): N 111.100 111.100 114.394 -3.294 RESID 148 (S): HA 4.940 4.940 4.832 0.108 RESID 148 (S): C 172.190 172.190 173.148 -0.958 RESID 148 (S): CA 55.480 55.480 57.519 -2.039 RESID 148 (S): CB 65.360 65.360 64.860 0.500 RESID 148 (S): H 8.150 8.150 8.266 -0.116 RESID 149 (S): N 113.180 113.180 117.136 -3.956 RESID 149 (S): HA 4.950 4.950 5.052 -0.102 RESID 149 (S): CA 56.010 56.010 54.494 1.516 RESID 149 (S): CB 62.720 62.720 64.847 -2.127 RESID 149 (S): H 7.840 7.840 8.019 -0.179 RESID 150 (P): HA 4.290 4.290 4.118 0.172 RESID 150 (P): CA 66.490 66.490 65.852 0.638 RESID 150 (P): CB 31.440 31.440 31.651 -0.211 RESID 151 (E): HA 4.090 4.090 4.031 0.059 RESID 151 (E): C 179.370 179.370 179.037 0.333 RESID 151 (E): CA 59.680 59.680 59.472 0.208 RESID 151 (E): CB 29.890 29.890 29.255 0.635 RESID 152 (C): N 116.520 116.520 117.938 -1.418 RESID 152 (C): HA 4.240 4.240 3.756 0.484 RESID 152 (C): C 176.560 176.560 176.824 -0.264 RESID 152 (C): CA 65.170 65.170 63.636 1.534 RESID 152 (C): CB 28.360 28.360 27.307 1.053 RESID 152 (C): H 7.710 7.710 7.440 0.270 RESID 153 (M): N 118.160 118.160 119.151 -0.991 RESID 153 (M): HA 3.880 3.880 3.619 0.261 RESID 153 (M): C 177.380 177.380 178.172 -0.792 RESID 153 (M): CA 59.500 59.500 59.623 -0.123 RESID 153 (M): CB 32.780 32.780 32.147 0.633 RESID 153 (M): H 8.490 8.490 8.025 0.465 RESID 154 (E): N 119.660 119.660 119.654 0.006 RESID 154 (E): HA 3.860 3.860 3.938 -0.078 RESID 154 (E): C 179.260 179.260 179.318 -0.058 RESID 154 (E): CA 59.880 59.880 59.408 0.472 RESID 154 (E): CB 29.780 29.780 29.491 0.289 RESID 154 (E): H 8.150 8.150 7.704 0.446 RESID 155 (L): N 121.910 121.910 120.061 1.849 RESID 155 (L): HA 4.050 4.050 3.990 0.060 RESID 155 (L): C 177.760 177.760 179.100 -1.340 RESID 155 (L): CA 57.790 57.790 57.721 0.069 RESID 155 (L): CB 41.380 41.380 41.687 -0.307 RESID 155 (L): H 7.580 7.580 7.675 -0.095 RESID 156 (Y): N 121.320 121.320 119.629 1.691 RESID 156 (Y): HA 3.710 3.710 3.839 -0.129 RESID 156 (Y): C 176.130 176.130 177.255 -1.125 RESID 156 (Y): CA 59.650 59.650 61.137 -1.487 RESID 156 (Y): CB 38.370 38.370 37.538 0.832 RESID 156 (Y): H 8.130 8.130 7.796 0.334 RESID 157 (M): N 117.770 117.770 119.556 -1.786 RESID 157 (M): HA 3.430 3.430 3.599 -0.169 RESID 157 (M): C 177.560 177.560 177.877 -0.317 RESID 157 (M): CA 59.590 59.590 59.742 -0.152 RESID 157 (M): CB 32.830 32.830 32.407 0.423 RESID 157 (M): H 8.320 8.320 7.892 0.428 RESID 158 (E): N 119.230 119.230 118.931 0.299 RESID 158 (E): HA 3.930 3.930 4.076 -0.146 RESID 158 (E): C 178.310 178.310 178.919 -0.609 RESID 158 (E): CA 58.880 58.880 59.244 -0.364 RESID 158 (E): CB 28.660 28.660 29.407 -0.747 RESID 158 (E): H 7.560 7.560 7.823 -0.263 RESID 159 (A): N 122.050 122.050 122.248 -0.198 RESID 159 (A): HA 3.620 3.620 4.014 -0.394 RESID 159 (A): C 178.620 178.620 179.597 -0.977 RESID 159 (A): CA 55.600 55.600 55.041 0.559 RESID 159 (A): CB 19.130 19.130 18.189 0.941 RESID 159 (A): H 8.100 8.100 7.663 0.437 RESID 160 (L): N 116.480 116.480 118.430 -1.950 RESID 160 (L): HA 3.490 3.490 3.634 -0.144 RESID 160 (L): C 179.580 179.580 179.209 0.371 RESID 160 (L): CA 57.340 57.340 57.807 -0.467 RESID 160 (L): CB 42.070 42.070 41.207 0.863 RESID 160 (L): H 8.230 8.230 7.568 0.662 RESID 161 (Q): N 117.810 117.810 117.730 0.080 RESID 161 (Q): HA 3.370 3.370 3.764 -0.394 RESID 161 (Q): C 179.560 179.560 179.056 0.504 RESID 161 (Q): CA 59.160 59.160 58.979 0.181 RESID 161 (Q): CB 28.170 28.170 28.300 -0.130 RESID 161 (Q): H 7.700 7.700 7.744 -0.044 RESID 162 (R): N 118.560 118.560 119.669 -1.109 RESID 162 (R): HA 3.990 3.990 4.030 -0.040 RESID 162 (R): C 178.470 178.470 178.443 0.027 RESID 162 (R): CA 59.020 59.020 58.891 0.129 RESID 162 (R): CB 30.430 30.430 30.205 0.225 RESID 162 (R): H 8.040 8.040 7.712 0.328 RESID 163 (I): N 111.020 111.020 112.032 -1.012 RESID 163 (I): HA 4.430 4.430 4.278 0.152 RESID 163 (I): CA 61.110 61.110 60.674 0.436 RESID 163 (I): CB 37.590 37.590 36.917 0.673 RESID 163 (I): H 7.360 7.360 7.528 -0.168 RESID 164 (G): C 174.840 174.840 174.170 0.670 RESID 164 (G): CA 45.650 45.650 45.040 0.610 RESID 165 (R): N 124.060 124.060 120.493 3.567 RESID 165 (R): HA 4.500 4.500 4.462 0.038 RESID 165 (R): CA 54.740 54.740 54.148 0.592 RESID 165 (R): CB 28.930 28.930 29.936 -1.006 RESID 165 (R): H 8.030 8.030 7.599 0.431 RESID 166 (H): HA 4.310 4.310 4.281 0.029 RESID 166 (H): CA 57.770 57.770 60.348 -2.578 RESID 166 (H): CB 31.680 31.680 29.786 1.894 RESID 167 (S): HA 4.240 4.240 4.097 0.143 RESID 167 (S): CA 61.260 61.260 61.701 -0.441 RESID 167 (S): CB 62.220 62.220 62.853 -0.633 RESID 168 (E): HA 3.990 3.990 4.099 -0.109 RESID 168 (E): CA 59.600 59.600 59.233 0.367 RESID 168 (E): CB 29.840 29.840 29.431 0.409 RESID 169 (A): HA 3.750 3.750 3.771 -0.021 RESID 169 (A): C 178.850 178.850 179.273 -0.423 RESID 169 (A): CA 55.080 55.080 55.542 -0.462 RESID 169 (A): CB 18.430 18.430 18.091 0.339 RESID 169 (A): H 7.630 7.630 7.468 0.162 RESID 170 (D): N 118.200 118.200 119.135 -0.935 RESID 170 (D): HA 4.360 4.360 4.282 0.078 RESID 170 (D): C 177.860 177.860 178.368 -0.508 RESID 170 (D): CA 56.720 56.720 57.310 -0.591 RESID 170 (D): CB 40.630 40.630 40.337 0.293 RESID 170 (D): H 8.130 8.130 7.998 0.132 RESID 171 (A): N 122.450 122.450 123.091 -0.641 RESID 171 (A): HA 4.090 4.090 4.046 0.044 RESID 171 (A): C 180.200 180.200 179.541 0.659 RESID 171 (A): CA 54.630 54.630 54.971 -0.341 RESID 171 (A): CB 17.960 17.960 18.660 -0.700 RESID 171 (A): H 7.520 7.520 7.511 0.009 RESID 172 (V): N 119.580 119.580 118.710 0.870 RESID 172 (V): HA 3.710 3.710 3.649 0.061 RESID 172 (V): CA 65.790 65.790 66.490 -0.700 RESID 172 (V): CB 31.480 31.480 30.692 0.788 RESID 172 (V): H 7.620 7.620 7.803 -0.183 RESID 173 (R): HA 3.800 3.800 3.895 -0.095 RESID 173 (R): CA 59.370 59.370 59.316 0.054 RESID 173 (R): CB 29.730 29.730 30.046 -0.316 RESID 173 (R): H 8.090 8.090 7.917 0.173 RESID 174 (Q): HA 4.040 4.040 4.123 -0.083 RESID 174 (Q): CA 58.120 58.120 58.280 -0.160 RESID 174 (Q): CB 28.840 28.840 28.561 0.279 RESID 175 (N): HA 4.610 4.610 4.534 0.076 RESID 175 (N): CA 54.860 54.860 54.847 0.013 RESID 175 (N): CB 38.810 38.810 38.867 -0.057 RESID 176 (L): HA 4.140 4.140 4.216 -0.076 RESID 176 (L): CA 56.680 56.680 55.009 1.671 RESID 176 (L): CB 42.410 42.410 42.402 0.008 N HA C CA CB H RESID 99 (V): ----- -0.245 ----- 0.679 -2.341 ----- RESID 100 (S): ----- -0.134 ----- 1.056 -0.926 ----- RESID 101 (H): ----- 0.115 ----- -0.450 0.901 ----- RESID 102 (A): ----- 0.250 ----- -2.536 0.771 ----- RESID 103 (M): ----- 0.132 ----- -0.011 0.991 ----- RESID 104 (L): ----- 0.049 ----- 0.988 0.706 ----- RESID 105 (A): ----- 0.081 ----- 0.163 -0.421 ----- RESID 106 (T): ----- -0.045 -0.458 -0.310 0.315 ----- RESID 107 (R): 0.426 -0.064 -0.027 -0.960 -0.060 0.319 RESID 108 (E): 3.947 -1.063 -1.201 -0.152 0.556 0.364 RESID 109 (Q): -1.412 -0.009 1.649 -0.207 -0.497 -0.211 RESID 110 (E): -1.124 -0.149 0.290 -0.212 0.034 0.179 RESID 111 (A): 1.478 -0.212 -0.109 -0.086 -1.331 0.125 RESID 112 (N): -0.619 0.184 -1.254 -1.979 -0.286 -0.070 RESID 113 (K): 2.877 -0.015 -0.673 -0.584 -0.390 -0.204 RESID 114 (D): -1.899 0.066 0.773 -0.780 -1.134 -0.967 RESID 115 (L): 0.288 -0.605 -0.625 1.294 -0.379 -0.132 RESID 116 (T): -4.736 -0.003 -0.608 -0.550 0.484 0.111 RESID 117 (S): -0.117 0.089 ----- -1.607 -0.884 -0.329 RESID 118 (P): ----- -0.099 ----- -0.970 -0.183 ----- RESID 119 (D): ----- -0.110 ----- -0.508 -0.272 ----- RESID 120 (A): ----- 0.085 0.462 -0.538 -0.495 ----- RESID 121 (Q): -1.789 -0.171 -1.891 -1.441 -2.422 -0.700 RESID 122 (A): -2.600 -0.487 -0.465 0.180 -0.338 0.100 RESID 123 (A): -3.993 -0.145 1.043 -0.064 -0.253 -0.119 RESID 124 (F): -1.722 0.558 -0.377 -2.811 -0.027 -0.733 RESID 125 (Y): 0.513 0.469 0.237 -4.461 -0.260 0.632 RESID 126 (K): -2.223 -0.058 0.180 0.450 0.424 0.803 RESID 127 (L): -0.497 0.194 0.677 -0.652 0.108 -0.852 RESID 128 (L): 3.771 0.059 0.761 0.427 0.502 0.922 RESID 129 (L): 0.121 -0.041 1.082 0.288 -0.766 0.599 RESID 130 (Q): 2.517 0.010 -0.731 -0.099 0.013 0.058 RESID 131 (S): -0.686 -0.130 -1.651 -0.881 0.606 -0.395 RESID 132 (N): -2.541 -0.174 -1.182 -0.563 0.423 -0.170 RESID 133 (Y): -3.893 0.425 ----- -0.958 1.028 0.010 RESID 134 (P): ----- -0.104 ----- -0.354 -0.145 ----- RESID 135 (Q): ----- -0.262 -0.982 -0.420 -1.483 ----- RESID 136 (Y): 1.011 0.395 0.080 -2.817 -0.484 -0.864 RESID 137 (V): 0.569 -0.372 -1.816 -1.556 -0.100 -0.579 RESID 138 (V): -3.019 -0.539 -1.796 0.306 1.246 -0.949 RESID 139 (S): -5.155 -0.063 0.654 -1.111 -0.306 -0.175 RESID 140 (R): -0.015 -0.101 -1.559 1.009 -0.238 -0.238 RESID 141 (F): -1.060 -0.584 1.163 0.724 0.918 0.258 RESID 142 (E): -4.244 -0.143 -0.581 -1.092 -0.640 -0.450 RESID 143 (T): 3.502 -0.273 ----- 1.298 1.239 0.206 RESID 144 (P): ----- -0.088 ----- -0.594 -0.043 ----- RESID 145 (G): ----- ----- -0.835 -0.094 ----- ----- RESID 146 (I): -0.411 -0.072 1.520 0.338 -3.286 -0.441 RESID 147 (A): 3.305 -0.240 -0.924 0.721 0.831 -0.287 RESID 148 (S): -3.294 0.108 -0.958 -2.039 0.500 -0.116 RESID 149 (S): -3.956 -0.102 ----- 1.516 -2.127 -0.179 RESID 150 (P): ----- 0.172 ----- 0.638 -0.211 ----- RESID 151 (E): ----- 0.059 0.333 0.208 0.635 ----- RESID 152 (C): -1.418 0.484 -0.264 1.534 1.053 0.270 RESID 153 (M): -0.991 0.261 -0.792 -0.123 0.633 0.465 RESID 154 (E): 0.006 -0.078 -0.058 0.472 0.289 0.446 RESID 155 (L): 1.849 0.060 -1.340 0.069 -0.307 -0.095 RESID 156 (Y): 1.691 -0.129 -1.125 -1.487 0.832 0.334 RESID 157 (M): -1.786 -0.169 -0.317 -0.152 0.423 0.428 RESID 158 (E): 0.299 -0.146 -0.609 -0.364 -0.747 -0.263 RESID 159 (A): -0.198 -0.394 -0.977 0.559 0.941 0.437 RESID 160 (L): -1.950 -0.144 0.371 -0.467 0.863 0.662 RESID 161 (Q): 0.080 -0.394 0.504 0.181 -0.130 -0.044 RESID 162 (R): -1.109 -0.040 0.027 0.129 0.225 0.328 RESID 163 (I): -1.012 0.152 ----- 0.436 0.673 -0.168 RESID 164 (G): ----- ----- 0.670 0.610 ----- ----- RESID 165 (R): 3.567 0.038 ----- 0.592 -1.006 0.431 RESID 166 (H): ----- 0.029 ----- -2.578 1.894 ----- RESID 167 (S): ----- 0.143 ----- -0.441 -0.633 ----- RESID 168 (E): ----- -0.109 ----- 0.367 0.409 ----- RESID 169 (A): ----- -0.021 -0.423 -0.462 0.339 0.162 RESID 170 (D): -0.935 0.078 -0.508 -0.591 0.293 0.132 RESID 171 (A): -0.641 0.044 0.659 -0.341 -0.700 0.009 RESID 172 (V): 0.870 0.061 ----- -0.700 0.788 -0.183 RESID 173 (R): ----- -0.095 ----- 0.054 -0.316 0.173 RESID 174 (Q): ----- -0.083 ----- -0.160 0.279 ----- RESID 175 (N): ----- 0.076 ----- 0.013 -0.057 ----- RESID 176 (L): ----- -0.076 ----- 1.671 0.008 ----- DATA CS_STAT_INFO N RMS: 2.289 ppm Count: 52 Average Difference: 0.545 +/- 2.245 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 81 Average Difference: 0.041 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 52 Average Difference: 0.269 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 79 Average Difference: 0.291 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 77 Average Difference: 0.049 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 54 Average Difference: 0.018 +/- 0.440 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.255 0.015 RESID 98 (A): CA 52.680 52.680 51.946 0.734 RESID 98 (A): CB 19.140 19.140 19.554 -0.414 RESID 99 (V): HA 4.090 4.090 4.190 -0.100 RESID 99 (V): CA 62.090 62.090 62.249 -0.159 RESID 99 (V): CB 32.910 32.910 33.087 -0.177 RESID 100 (S): HA 4.440 4.440 4.684 -0.244 RESID 100 (S): CA 58.220 58.220 57.704 0.516 RESID 100 (S): CB 63.900 63.900 64.754 -0.854 RESID 101 (H): HA 4.320 4.320 4.408 -0.088 RESID 101 (H): CA 59.360 59.360 57.637 1.723 RESID 101 (H): CB 30.560 30.560 29.303 1.257 RESID 102 (A): HA 4.290 4.290 4.028 0.262 RESID 102 (A): CA 52.270 52.270 54.601 -2.331 RESID 102 (A): CB 19.120 19.120 18.050 1.070 RESID 103 (M): HA 4.290 4.290 4.011 0.279 RESID 103 (M): CA 57.500 57.500 59.178 -1.679 RESID 103 (M): CB 32.270 32.270 32.153 0.117 RESID 104 (L): HA 3.990 3.990 3.947 0.043 RESID 104 (L): CA 58.660 58.660 57.588 1.072 RESID 104 (L): CB 41.730 41.730 41.261 0.469 RESID 105 (A): HA 4.070 4.070 4.011 0.059 RESID 105 (A): CA 55.050 55.050 54.840 0.210 RESID 105 (A): CB 17.860 17.860 18.394 -0.534 RESID 106 (T): HA 3.870 3.870 4.082 -0.212 RESID 106 (T): C 176.470 176.470 176.953 -0.483 RESID 106 (T): CA 66.390 66.390 66.495 -0.105 RESID 106 (T): CB 68.680 68.680 68.738 -0.058 RESID 107 (R): N 120.110 120.110 119.603 0.507 RESID 107 (R): HA 4.000 4.000 4.059 -0.059 RESID 107 (R): C 178.780 178.780 178.630 0.150 RESID 107 (R): CA 57.640 57.640 58.512 -0.872 RESID 107 (R): CB 29.310 29.310 29.438 -0.128 RESID 107 (R): H 8.110 8.110 7.718 0.392 RESID 108 (E): N 124.150 124.150 120.267 3.883 RESID 108 (E): HA 2.170 2.170 3.272 -1.102 RESID 108 (E): C 177.220 177.220 178.680 -1.460 RESID 108 (E): CA 59.130 59.130 59.337 -0.207 RESID 108 (E): CB 29.670 29.670 29.260 0.410 RESID 108 (E): H 8.330 8.330 7.990 0.340 RESID 109 (Q): N 117.750 117.750 118.292 -0.542 RESID 109 (Q): HA 3.860 3.860 3.869 -0.009 RESID 109 (Q): C 179.570 179.570 178.571 0.999 RESID 109 (Q): CA 58.840 58.840 59.048 -0.208 RESID 109 (Q): CB 28.060 28.060 28.588 -0.528 RESID 109 (Q): H 7.670 7.670 7.971 -0.301 RESID 110 (E): N 118.560 118.560 119.675 -1.115 RESID 110 (E): HA 3.790 3.790 3.925 -0.135 RESID 110 (E): C 178.860 178.860 178.789 0.071 RESID 110 (E): CA 59.060 59.060 59.181 -0.121 RESID 110 (E): CB 29.560 29.560 29.361 0.199 RESID 110 (E): H 7.820 7.820 7.751 0.069 RESID 111 (A): N 122.870 122.870 122.001 0.869 RESID 111 (A): HA 3.780 3.780 3.896 -0.116 RESID 111 (A): C 179.250 179.250 179.060 0.190 RESID 111 (A): CA 54.770 54.770 54.850 -0.080 RESID 111 (A): CB 16.870 16.870 18.258 -1.388 RESID 111 (A): H 7.740 7.740 7.659 0.081 RESID 112 (N): N 114.500 114.500 115.266 -0.766 RESID 112 (N): HA 4.530 4.530 4.340 0.190 RESID 112 (N): C 176.280 176.280 177.474 -1.194 RESID 112 (N): CA 53.360 53.360 55.360 -2.000 RESID 112 (N): CB 37.970 37.970 38.092 -0.122 RESID 112 (N): H 7.910 7.910 7.903 0.007 RESID 113 (K): N 120.590 120.590 117.617 2.973 RESID 113 (K): HA 4.020 4.020 4.083 -0.063 RESID 113 (K): C 176.340 176.340 177.227 -0.887 RESID 113 (K): CA 58.090 58.090 58.091 -0.001 RESID 113 (K): CB 32.620 32.620 32.896 -0.276 RESID 113 (K): H 7.500 7.500 7.785 -0.285 RESID 114 (D): N 116.100 116.100 118.748 -2.648 RESID 114 (D): HA 4.840 4.840 4.784 0.056 RESID 114 (D): C 176.000 176.000 175.349 0.651 RESID 114 (D): CA 52.600 52.600 53.378 -0.778 RESID 114 (D): CB 40.470 40.470 41.507 -1.037 RESID 114 (D): H 6.850 6.850 7.861 -1.011 RESID 115 (L): N 123.860 123.860 123.555 0.305 RESID 115 (L): HA 4.070 4.070 4.677 -0.607 RESID 115 (L): C 176.310 176.310 176.920 -0.610 RESID 115 (L): CA 57.060 57.060 55.749 1.311 RESID 115 (L): CB 41.640 41.640 42.007 -0.367 RESID 115 (L): H 8.430 8.430 8.561 -0.131 RESID 116 (T): N 103.540 103.540 108.374 -4.834 RESID 116 (T): HA 4.350 4.350 4.338 0.012 RESID 116 (T): C 174.280 174.280 174.944 -0.664 RESID 116 (T): CA 61.720 61.720 62.022 -0.302 RESID 116 (T): CB 69.100 69.100 68.406 0.694 RESID 116 (T): H 7.910 7.910 7.902 0.008 RESID 117 (S): N 116.860 116.860 117.616 -0.756 RESID 117 (S): HA 5.080 5.080 4.812 0.268 RESID 117 (S): CA 52.970 52.970 54.664 -1.694 RESID 117 (S): CB 63.040 63.040 63.569 -0.529 RESID 117 (S): H 7.230 7.230 7.459 -0.229 RESID 118 (P): HA 4.090 4.090 4.209 -0.119 RESID 118 (P): CA 64.550 64.550 65.226 -0.676 RESID 118 (P): CB 31.750 31.750 31.909 -0.159 RESID 119 (D): HA 4.220 4.220 4.338 -0.118 RESID 119 (D): CA 56.940 56.940 57.382 -0.442 RESID 119 (D): CB 40.060 40.060 39.857 0.203 RESID 120 (A): HA 4.040 4.040 3.925 0.115 RESID 120 (A): C 180.430 180.430 179.728 0.702 RESID 120 (A): CA 54.430 54.430 55.069 -0.639 RESID 120 (A): CB 18.050 18.050 18.539 -0.489 RESID 121 (Q): N 116.200 116.200 118.054 -1.854 RESID 121 (Q): HA 3.850 3.850 4.022 -0.172 RESID 121 (Q): C 176.830 176.830 178.738 -1.908 RESID 121 (Q): CA 56.780 56.780 58.253 -1.473 RESID 121 (Q): CB 25.600 25.600 28.046 -2.446 RESID 121 (Q): H 7.220 7.220 7.915 -0.695 RESID 122 (A): N 120.300 120.300 122.860 -2.560 RESID 122 (A): HA 3.850 3.850 4.347 -0.497 RESID 122 (A): C 179.170 179.170 179.642 -0.472 RESID 122 (A): CA 55.420 55.420 55.261 0.159 RESID 122 (A): CB 18.050 18.050 18.399 -0.349 RESID 122 (A): H 8.430 8.430 8.385 0.045 RESID 123 (A): N 117.590 117.590 121.597 -4.007 RESID 123 (A): HA 3.980 3.980 4.132 -0.152 RESID 123 (A): C 180.410 180.410 179.367 1.043 RESID 123 (A): CA 54.970 54.970 55.043 -0.073 RESID 123 (A): CB 18.030 18.030 18.291 -0.261 RESID 123 (A): H 7.630 7.630 7.751 -0.121 RESID 124 (F): N 118.510 118.510 120.242 -1.732 RESID 124 (F): HA 4.630 4.630 4.072 0.558 RESID 124 (F): C 176.900 176.900 177.305 -0.405 RESID 124 (F): CA 57.840 57.840 60.872 -3.032 RESID 124 (F): CB 38.720 38.720 38.794 -0.074 RESID 124 (F): H 7.100 7.100 7.848 -0.748 RESID 125 (Y): N 118.670 118.670 118.179 0.491 RESID 125 (Y): HA 4.250 4.250 3.809 0.441 RESID 125 (Y): C 178.370 178.370 178.141 0.229 RESID 125 (Y): CA 57.920 57.920 62.413 -4.493 RESID 125 (Y): CB 37.580 37.580 37.870 -0.290 RESID 125 (Y): H 9.030 9.030 8.463 0.567 RESID 126 (K): N 117.050 117.050 119.266 -2.216 RESID 126 (K): HA 3.870 3.870 3.937 -0.067 RESID 126 (K): C 179.030 179.030 178.867 0.163 RESID 126 (K): CA 60.560 60.560 60.162 0.398 RESID 126 (K): CB 32.770 32.770 32.358 0.412 RESID 126 (K): H 8.630 8.630 7.864 0.766 RESID 127 (L): N 119.510 119.510 119.966 -0.456 RESID 127 (L): HA 4.230 4.230 4.046 0.184 RESID 127 (L): C 180.090 180.090 179.421 0.669 RESID 127 (L): CA 57.190 57.190 57.845 -0.655 RESID 127 (L): CB 41.890 41.890 41.772 0.118 RESID 127 (L): H 7.050 7.050 7.884 -0.834 RESID 128 (L): N 122.840 122.840 119.081 3.759 RESID 128 (L): HA 3.840 3.840 3.786 0.054 RESID 128 (L): C 179.900 179.900 179.140 0.760 RESID 128 (L): CA 58.340 58.340 57.930 0.410 RESID 128 (L): CB 41.980 41.980 41.474 0.506 RESID 128 (L): H 8.530 8.530 7.620 0.910 RESID 129 (L): N 119.210 119.210 118.894 0.316 RESID 129 (L): HA 3.820 3.820 3.876 -0.056 RESID 129 (L): C 180.680 180.680 179.530 1.150 RESID 129 (L): CA 58.370 58.370 58.226 0.144 RESID 129 (L): CB 40.870 40.870 41.589 -0.719 RESID 129 (L): H 8.300 8.300 7.831 0.469 RESID 130 (Q): N 121.110 121.110 119.518 1.592 RESID 130 (Q): HA 4.040 4.040 4.020 0.020 RESID 130 (Q): C 177.160 177.160 177.957 -0.797 RESID 130 (Q): CA 58.580 58.580 58.731 -0.151 RESID 130 (Q): CB 28.870 28.870 28.766 0.104 RESID 130 (Q): H 8.040 8.040 8.144 -0.104 RESID 131 (S): N 112.190 112.190 114.026 -1.836 RESID 131 (S): HA 4.370 4.370 4.528 -0.158 RESID 131 (S): C 171.790 171.790 173.823 -2.033 RESID 131 (S): CA 58.070 58.070 58.671 -0.601 RESID 131 (S): CB 63.830 63.830 63.330 0.500 RESID 131 (S): H 7.550 7.550 7.937 -0.387 RESID 132 (N): N 112.660 112.660 118.517 -5.857 RESID 132 (N): HA 4.180 4.180 4.290 -0.110 RESID 132 (N): C 173.080 173.080 173.834 -0.754 RESID 132 (N): CA 53.930 53.930 54.393 -0.463 RESID 132 (N): CB 36.330 36.330 36.682 -0.352 RESID 132 (N): H 7.640 7.640 7.783 -0.143 RESID 133 (Y): N 114.580 114.580 117.868 -3.288 RESID 133 (Y): HA 5.180 5.180 4.818 0.362 RESID 133 (Y): CA 54.800 54.800 55.604 -0.804 RESID 133 (Y): CB 38.990 38.990 37.619 1.371 RESID 133 (Y): H 8.300 8.300 8.352 -0.052 RESID 134 (P): HA 4.020 4.020 4.165 -0.145 RESID 134 (P): CA 65.560 65.560 65.682 -0.122 RESID 134 (P): CB 31.810 31.810 32.010 -0.200 RESID 135 (Q): HA 3.860 3.860 4.119 -0.259 RESID 135 (Q): C 177.590 177.590 178.859 -1.269 RESID 135 (Q): CA 58.740 58.740 59.236 -0.496 RESID 135 (Q): CB 26.860 26.860 28.004 -1.144 RESID 136 (Y): N 119.770 119.770 119.862 -0.092 RESID 136 (Y): HA 4.740 4.740 4.385 0.355 RESID 136 (Y): C 178.360 178.360 178.568 -0.208 RESID 136 (Y): CA 57.800 57.800 60.663 -2.862 RESID 136 (Y): CB 37.610 37.610 38.160 -0.549 RESID 136 (Y): H 7.190 7.190 8.120 -0.930 RESID 137 (V): N 120.150 120.150 119.391 0.759 RESID 137 (V): HA 3.380 3.380 3.780 -0.400 RESID 137 (V): C 176.300 176.300 178.386 -2.086 RESID 137 (V): CA 65.840 65.840 66.742 -0.902 RESID 137 (V): CB 31.210 31.210 30.875 0.335 RESID 137 (V): H 7.090 7.090 7.668 -0.578 RESID 138 (V): N 116.790 116.790 119.420 -2.630 RESID 138 (V): HA 3.550 3.550 4.030 -0.480 RESID 138 (V): C 176.590 176.590 178.053 -1.463 RESID 138 (V): CA 66.890 66.890 67.446 -0.556 RESID 138 (V): CB 32.060 32.060 31.505 0.555 RESID 138 (V): H 7.040 7.040 8.121 -1.081 RESID 139 (S): N 110.510 110.510 114.791 -4.281 RESID 139 (S): HA 4.120 4.120 4.154 -0.034 RESID 139 (S): C 177.270 177.270 176.172 1.098 RESID 139 (S): CA 61.080 61.080 61.175 -0.095 RESID 139 (S): CB 62.600 62.600 63.166 -0.567 RESID 139 (S): H 7.810 7.810 7.979 -0.169 RESID 140 (R): N 122.490 122.490 121.845 0.645 RESID 140 (R): HA 4.060 4.060 4.178 -0.118 RESID 140 (R): C 177.250 177.250 178.737 -1.487 RESID 140 (R): CA 60.200 60.200 58.931 1.268 RESID 140 (R): CB 30.130 30.130 30.513 -0.383 RESID 140 (R): H 7.680 7.680 7.777 -0.097 RESID 141 (F): N 119.580 119.580 120.549 -0.969 RESID 141 (F): HA 3.860 3.860 4.438 -0.578 RESID 141 (F): C 177.660 177.660 176.521 1.139 RESID 141 (F): CA 61.640 61.640 60.893 0.747 RESID 141 (F): CB 40.070 40.070 39.095 0.975 RESID 141 (F): H 8.730 8.730 8.442 0.288 RESID 142 (E): N 112.170 112.170 116.567 -4.397 RESID 142 (E): HA 3.950 3.950 4.102 -0.152 RESID 142 (E): C 176.440 176.440 177.072 -0.632 RESID 142 (E): CA 56.150 56.150 57.296 -1.146 RESID 142 (E): CB 29.520 29.520 30.195 -0.675 RESID 142 (E): H 7.390 7.390 7.844 -0.454 RESID 143 (T): N 121.890 121.890 118.410 3.480 RESID 143 (T): HA 4.340 4.340 4.592 -0.252 RESID 143 (T): CA 61.900 61.900 60.821 1.079 RESID 143 (T): CB 69.700 69.700 68.516 1.184 RESID 143 (T): H 7.840 7.840 7.621 0.219 RESID 144 (P): HA 4.170 4.170 4.252 -0.082 RESID 144 (P): CA 63.510 63.510 64.112 -0.602 RESID 144 (P): CB 31.810 31.810 31.811 -0.001 RESID 145 (G): C 173.780 173.780 174.631 -0.851 RESID 145 (G): CA 44.870 44.870 44.960 -0.090 RESID 146 (I): N 120.790 120.790 121.255 -0.465 RESID 146 (I): HA 4.030 4.030 4.096 -0.066 RESID 146 (I): C 176.380 176.380 174.930 1.450 RESID 146 (I): CA 60.980 60.980 60.707 0.273 RESID 146 (I): CB 36.220 36.220 39.414 -3.194 RESID 146 (I): H 7.000 7.000 7.442 -0.442 RESID 147 (A): N 132.190 132.190 128.964 3.226 RESID 147 (A): HA 4.030 4.030 4.275 -0.245 RESID 147 (A): C 175.470 175.470 176.389 -0.919 RESID 147 (A): CA 53.420 53.420 52.719 0.701 RESID 147 (A): CB 20.470 20.470 19.656 0.814 RESID 147 (A): H 8.110 8.110 8.396 -0.286 RESID 148 (S): N 111.100 111.100 114.375 -3.275 RESID 148 (S): HA 4.940 4.940 4.858 0.082 RESID 148 (S): C 172.190 172.190 173.127 -0.937 RESID 148 (S): CA 55.480 55.480 57.590 -2.110 RESID 148 (S): CB 65.360 65.360 65.048 0.312 RESID 148 (S): H 8.150 8.150 8.280 -0.130 RESID 149 (S): N 113.180 113.180 117.292 -4.112 RESID 149 (S): HA 4.950 4.950 5.055 -0.105 RESID 149 (S): CA 56.010 56.010 54.797 1.213 RESID 149 (S): CB 62.720 62.720 64.520 -1.800 RESID 149 (S): H 7.840 7.840 7.961 -0.121 RESID 150 (P): HA 4.290 4.290 4.150 0.140 RESID 150 (P): CA 66.490 66.490 65.974 0.516 RESID 150 (P): CB 31.440 31.440 31.724 -0.284 RESID 151 (E): HA 4.090 4.090 4.266 -0.176 RESID 151 (E): C 179.370 179.370 179.121 0.249 RESID 151 (E): CA 59.680 59.680 59.471 0.209 RESID 151 (E): CB 29.890 29.890 28.973 0.917 RESID 152 (C): N 116.520 116.520 118.237 -1.717 RESID 152 (C): HA 4.240 4.240 3.947 0.293 RESID 152 (C): C 176.560 176.560 176.910 -0.350 RESID 152 (C): CA 65.170 65.170 62.616 2.554 RESID 152 (C): CB 28.360 28.360 26.065 2.295 RESID 152 (C): H 7.710 7.710 7.505 0.205 RESID 153 (M): N 118.160 118.160 119.375 -1.215 RESID 153 (M): HA 3.880 3.880 3.681 0.199 RESID 153 (M): C 177.380 177.380 178.296 -0.916 RESID 153 (M): CA 59.500 59.500 59.945 -0.445 RESID 153 (M): CB 32.780 32.780 32.113 0.667 RESID 153 (M): H 8.490 8.490 8.160 0.330 RESID 154 (E): N 119.660 119.660 119.669 -0.009 RESID 154 (E): HA 3.860 3.860 3.956 -0.096 RESID 154 (E): C 179.260 179.260 179.331 -0.071 RESID 154 (E): CA 59.880 59.880 59.425 0.455 RESID 154 (E): CB 29.780 29.780 29.514 0.266 RESID 154 (E): H 8.150 8.150 7.733 0.417 RESID 155 (L): N 121.910 121.910 120.021 1.889 RESID 155 (L): HA 4.050 4.050 3.977 0.073 RESID 155 (L): C 177.760 177.760 179.049 -1.289 RESID 155 (L): CA 57.790 57.790 57.794 -0.004 RESID 155 (L): CB 41.380 41.380 41.660 -0.280 RESID 155 (L): H 7.580 7.580 7.656 -0.076 RESID 156 (Y): N 121.320 121.320 119.590 1.730 RESID 156 (Y): HA 3.710 3.710 3.870 -0.160 RESID 156 (Y): C 176.130 176.130 177.276 -1.146 RESID 156 (Y): CA 59.650 59.650 61.000 -1.350 RESID 156 (Y): CB 38.370 38.370 37.512 0.858 RESID 156 (Y): H 8.130 8.130 7.836 0.294 RESID 157 (M): N 117.770 117.770 119.617 -1.847 RESID 157 (M): HA 3.430 3.430 3.598 -0.168 RESID 157 (M): C 177.560 177.560 177.904 -0.344 RESID 157 (M): CA 59.590 59.590 59.769 -0.179 RESID 157 (M): CB 32.830 32.830 32.397 0.433 RESID 157 (M): H 8.320 8.320 7.952 0.368 RESID 158 (E): N 119.230 119.230 118.649 0.581 RESID 158 (E): HA 3.930 3.930 3.848 0.082 RESID 158 (E): C 178.310 178.310 178.741 -0.431 RESID 158 (E): CA 58.880 58.880 59.276 -0.396 RESID 158 (E): CB 28.660 28.660 29.366 -0.706 RESID 158 (E): H 7.560 7.560 7.838 -0.278 RESID 159 (A): N 122.050 122.050 122.363 -0.313 RESID 159 (A): HA 3.620 3.620 3.896 -0.276 RESID 159 (A): C 178.620 178.620 179.336 -0.716 RESID 159 (A): CA 55.600 55.600 55.250 0.350 RESID 159 (A): CB 19.130 19.130 18.434 0.696 RESID 159 (A): H 8.100 8.100 7.672 0.428 RESID 160 (L): N 116.480 116.480 118.593 -2.113 RESID 160 (L): HA 3.490 3.490 3.676 -0.186 RESID 160 (L): C 179.580 179.580 179.333 0.247 RESID 160 (L): CA 57.340 57.340 57.834 -0.494 RESID 160 (L): CB 42.070 42.070 41.296 0.774 RESID 160 (L): H 8.230 8.230 7.667 0.563 RESID 161 (Q): N 117.810 117.810 117.522 0.288 RESID 161 (Q): HA 3.370 3.370 3.834 -0.464 RESID 161 (Q): C 179.560 179.560 178.888 0.672 RESID 161 (Q): CA 59.160 59.160 59.111 0.049 RESID 161 (Q): CB 28.170 28.170 28.413 -0.243 RESID 161 (Q): H 7.700 7.700 7.877 -0.177 RESID 162 (R): N 118.560 118.560 119.619 -1.059 RESID 162 (R): HA 3.990 3.990 4.078 -0.088 RESID 162 (R): C 178.470 178.470 178.489 -0.019 RESID 162 (R): CA 59.020 59.020 58.914 0.106 RESID 162 (R): CB 30.430 30.430 30.246 0.184 RESID 162 (R): H 8.040 8.040 7.720 0.320 RESID 163 (I): N 111.020 111.020 111.805 -0.785 RESID 163 (I): HA 4.430 4.430 4.373 0.057 RESID 163 (I): CA 61.110 61.110 60.627 0.483 RESID 163 (I): CB 37.590 37.590 36.931 0.659 RESID 163 (I): H 7.360 7.360 7.581 -0.221 RESID 164 (G): C 174.840 174.840 174.708 0.132 RESID 164 (G): CA 45.650 45.650 45.504 0.146 RESID 165 (R): N 124.060 124.060 122.121 1.939 RESID 165 (R): HA 4.500 4.500 4.477 0.023 RESID 165 (R): CA 54.740 54.740 54.693 0.048 RESID 165 (R): CB 28.930 28.930 28.850 0.080 RESID 165 (R): H 8.030 8.030 7.851 0.179 RESID 166 (H): HA 4.310 4.310 4.276 0.034 RESID 166 (H): CA 57.770 57.770 59.433 -1.663 RESID 166 (H): CB 31.680 31.680 29.709 1.971 RESID 167 (S): HA 4.240 4.240 4.051 0.189 RESID 167 (S): CA 61.260 61.260 62.038 -0.778 RESID 167 (S): CB 62.220 62.220 62.403 -0.182 RESID 168 (E): HA 3.990 3.990 4.019 -0.029 RESID 168 (E): CA 59.600 59.600 59.017 0.583 RESID 168 (E): CB 29.840 29.840 29.350 0.490 RESID 169 (A): HA 3.750 3.750 3.785 -0.035 RESID 169 (A): C 178.850 178.850 178.935 -0.085 RESID 169 (A): CA 55.080 55.080 55.344 -0.264 RESID 169 (A): CB 18.430 18.430 18.160 0.270 RESID 169 (A): H 7.630 7.630 7.343 0.287 RESID 170 (D): N 118.200 118.200 119.095 -0.895 RESID 170 (D): HA 4.360 4.360 4.240 0.120 RESID 170 (D): C 177.860 177.860 177.887 -0.027 RESID 170 (D): CA 56.720 56.720 57.667 -0.947 RESID 170 (D): CB 40.630 40.630 40.914 -0.284 RESID 170 (D): H 8.130 8.130 7.885 0.245 RESID 171 (A): N 122.450 122.450 122.218 0.232 RESID 171 (A): HA 4.090 4.090 4.028 0.062 RESID 171 (A): C 180.200 180.200 179.719 0.481 RESID 171 (A): CA 54.630 54.630 55.286 -0.656 RESID 171 (A): CB 17.960 17.960 18.722 -0.762 RESID 171 (A): H 7.520 7.520 7.542 -0.022 RESID 172 (V): N 119.580 119.580 119.415 0.165 RESID 172 (V): HA 3.710 3.710 3.677 0.033 RESID 172 (V): CA 65.790 65.790 67.410 -1.620 RESID 172 (V): CB 31.480 31.480 31.265 0.215 RESID 172 (V): H 7.620 7.620 7.765 -0.145 RESID 173 (R): HA 3.800 3.800 3.837 -0.037 RESID 173 (R): CA 59.370 59.370 59.627 -0.257 RESID 173 (R): CB 29.730 29.730 30.037 -0.307 RESID 173 (R): H 8.090 8.090 7.890 0.200 RESID 174 (Q): HA 4.040 4.040 3.943 0.097 RESID 174 (Q): CA 58.120 58.120 58.905 -0.785 RESID 174 (Q): CB 28.840 28.840 28.445 0.395 RESID 175 (N): HA 4.610 4.610 4.315 0.295 RESID 175 (N): CA 54.860 54.860 55.965 -1.105 RESID 175 (N): CB 38.810 38.810 38.300 0.510 RESID 176 (L): HA 4.140 4.140 3.861 0.279 RESID 176 (L): CA 56.680 56.680 57.200 -0.520 RESID 176 (L): CB 42.410 42.410 41.738 0.672 N HA C CA CB H RESID 99 (V): ----- -0.100 ----- -0.159 -0.177 ----- RESID 100 (S): ----- -0.244 ----- 0.516 -0.854 ----- RESID 101 (H): ----- -0.088 ----- 1.723 1.257 ----- RESID 102 (A): ----- 0.262 ----- -2.331 1.070 ----- RESID 103 (M): ----- 0.279 ----- -1.679 0.117 ----- RESID 104 (L): ----- 0.043 ----- 1.072 0.469 ----- RESID 105 (A): ----- 0.059 ----- 0.210 -0.534 ----- RESID 106 (T): ----- -0.212 -0.483 -0.105 -0.058 ----- RESID 107 (R): 0.507 -0.059 0.150 -0.872 -0.128 0.392 RESID 108 (E): 3.883 -1.102 -1.460 -0.207 0.410 0.340 RESID 109 (Q): -0.542 -0.009 0.999 -0.208 -0.528 -0.301 RESID 110 (E): -1.115 -0.135 0.071 -0.121 0.199 0.069 RESID 111 (A): 0.869 -0.116 0.190 -0.080 -1.388 0.081 RESID 112 (N): -0.766 0.190 -1.194 -2.000 -0.122 0.007 RESID 113 (K): 2.973 -0.063 -0.887 -0.001 -0.276 -0.285 RESID 114 (D): -2.648 0.056 0.651 -0.778 -1.037 -1.011 RESID 115 (L): 0.305 -0.607 -0.610 1.311 -0.367 -0.131 RESID 116 (T): -4.834 0.012 -0.664 -0.302 0.694 0.008 RESID 117 (S): -0.756 0.268 ----- -1.694 -0.529 -0.229 RESID 118 (P): ----- -0.119 ----- -0.676 -0.159 ----- RESID 119 (D): ----- -0.118 ----- -0.442 0.203 ----- RESID 120 (A): ----- 0.115 0.702 -0.639 -0.489 ----- RESID 121 (Q): -1.854 -0.172 -1.908 -1.473 -2.446 -0.695 RESID 122 (A): -2.560 -0.497 -0.472 0.159 -0.349 0.045 RESID 123 (A): -4.007 -0.152 1.043 -0.073 -0.261 -0.121 RESID 124 (F): -1.732 0.558 -0.405 -3.032 -0.074 -0.748 RESID 125 (Y): 0.491 0.441 0.229 -4.493 -0.290 0.567 RESID 126 (K): -2.216 -0.067 0.163 0.398 0.412 0.766 RESID 127 (L): -0.456 0.184 0.669 -0.655 0.118 -0.834 RESID 128 (L): 3.759 0.054 0.760 0.410 0.506 0.910 RESID 129 (L): 0.316 -0.056 1.150 0.144 -0.719 0.469 RESID 130 (Q): 1.592 0.020 -0.797 -0.151 0.104 -0.104 RESID 131 (S): -1.836 -0.158 -2.033 -0.601 0.500 -0.387 RESID 132 (N): -5.857 -0.110 -0.754 -0.463 -0.352 -0.143 RESID 133 (Y): -3.288 0.362 ----- -0.804 1.371 -0.052 RESID 134 (P): ----- -0.145 ----- -0.122 -0.200 ----- RESID 135 (Q): ----- -0.259 -1.269 -0.496 -1.144 ----- RESID 136 (Y): -0.092 0.355 -0.208 -2.862 -0.549 -0.930 RESID 137 (V): 0.759 -0.400 -2.086 -0.902 0.335 -0.578 RESID 138 (V): -2.630 -0.480 -1.463 -0.556 0.555 -1.081 RESID 139 (S): -4.281 -0.034 1.098 -0.095 -0.567 -0.169 RESID 140 (R): 0.645 -0.118 -1.487 1.268 -0.383 -0.097 RESID 141 (F): -0.969 -0.578 1.139 0.747 0.975 0.288 RESID 142 (E): -4.397 -0.152 -0.632 -1.146 -0.675 -0.454 RESID 143 (T): 3.480 -0.252 ----- 1.079 1.184 0.219 RESID 144 (P): ----- -0.082 ----- -0.602 -0.001 ----- RESID 145 (G): ----- ----- -0.851 -0.090 ----- ----- RESID 146 (I): -0.465 -0.066 1.450 0.273 -3.194 -0.442 RESID 147 (A): 3.226 -0.245 -0.919 0.701 0.814 -0.286 RESID 148 (S): -3.275 0.082 -0.937 -2.110 0.312 -0.130 RESID 149 (S): -4.112 -0.105 ----- 1.213 -1.800 -0.121 RESID 150 (P): ----- 0.140 ----- 0.516 -0.284 ----- RESID 151 (E): ----- -0.176 0.249 0.209 0.917 ----- RESID 152 (C): -1.717 0.293 -0.350 2.554 2.295 0.205 RESID 153 (M): -1.215 0.199 -0.916 -0.445 0.667 0.330 RESID 154 (E): -0.009 -0.096 -0.071 0.455 0.266 0.417 RESID 155 (L): 1.889 0.073 -1.289 -0.004 -0.280 -0.076 RESID 156 (Y): 1.730 -0.160 -1.146 -1.350 0.858 0.294 RESID 157 (M): -1.847 -0.168 -0.344 -0.179 0.433 0.368 RESID 158 (E): 0.581 0.082 -0.431 -0.396 -0.706 -0.278 RESID 159 (A): -0.313 -0.276 -0.716 0.350 0.696 0.428 RESID 160 (L): -2.113 -0.186 0.247 -0.494 0.774 0.563 RESID 161 (Q): 0.288 -0.464 0.672 0.049 -0.243 -0.177 RESID 162 (R): -1.059 -0.088 -0.019 0.106 0.184 0.320 RESID 163 (I): -0.785 0.057 ----- 0.483 0.659 -0.221 RESID 164 (G): ----- ----- 0.132 0.146 ----- ----- RESID 165 (R): 1.939 0.023 ----- 0.048 0.080 0.179 RESID 166 (H): ----- 0.034 ----- -1.663 1.971 ----- RESID 167 (S): ----- 0.189 ----- -0.778 -0.182 ----- RESID 168 (E): ----- -0.029 ----- 0.583 0.490 ----- RESID 169 (A): ----- -0.035 -0.085 -0.264 0.270 0.287 RESID 170 (D): -0.895 0.120 -0.027 -0.947 -0.284 0.245 RESID 171 (A): 0.232 0.062 0.481 -0.656 -0.762 -0.022 RESID 172 (V): 0.165 0.033 ----- -1.620 0.215 -0.145 RESID 173 (R): ----- -0.037 ----- -0.257 -0.307 0.200 RESID 174 (Q): ----- 0.097 ----- -0.785 0.395 ----- RESID 175 (N): ----- 0.295 ----- -1.105 0.510 ----- RESID 176 (L): ----- 0.279 ----- -0.520 0.672 ----- DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 52 Average Difference: 0.673 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 81 Average Difference: 0.039 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 52 Average Difference: 0.282 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 79 Average Difference: 0.342 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 77 Average Difference: -0.011 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 54 Average Difference: 0.042 +/- 0.433 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 98 (A): HA 4.270 4.270 4.598 -0.328 RESID 98 (A): CA 52.680 52.680 51.765 0.915 RESID 98 (A): CB 19.140 19.140 19.657 -0.517 RESID 99 (V): HA 4.090 4.090 4.479 -0.389 RESID 99 (V): CA 62.090 62.090 61.286 0.804 RESID 99 (V): CB 32.910 32.910 33.872 -0.962 RESID 100 (S): HA 4.440 4.440 4.662 -0.222 RESID 100 (S): CA 58.220 58.220 56.993 1.227 RESID 100 (S): CB 63.900 63.900 64.001 -0.102 RESID 101 (H): HA 4.320 4.320 4.263 0.057 RESID 101 (H): CA 59.360 59.360 59.050 0.310 RESID 101 (H): CB 30.560 30.560 30.258 0.302 RESID 102 (A): HA 4.290 4.290 4.079 0.211 RESID 102 (A): CA 52.270 52.270 54.777 -2.507 RESID 102 (A): CB 19.120 19.120 18.131 0.989 RESID 103 (M): HA 4.290 4.290 4.033 0.257 RESID 103 (M): CA 57.500 57.500 59.172 -1.672 RESID 103 (M): CB 32.270 32.270 32.184 0.086 RESID 104 (L): HA 3.990 3.990 3.881 0.109 RESID 104 (L): CA 58.660 58.660 57.485 1.175 RESID 104 (L): CB 41.730 41.730 40.979 0.751 RESID 105 (A): HA 4.070 4.070 3.954 0.116 RESID 105 (A): CA 55.050 55.050 54.808 0.242 RESID 105 (A): CB 17.860 17.860 18.348 -0.488 RESID 106 (T): HA 3.870 3.870 4.056 -0.186 RESID 106 (T): C 176.470 176.470 176.917 -0.447 RESID 106 (T): CA 66.390 66.390 66.492 -0.102 RESID 106 (T): CB 68.680 68.680 68.723 -0.043 RESID 107 (R): N 120.110 120.110 119.930 0.180 RESID 107 (R): HA 4.000 4.000 3.990 0.011 RESID 107 (R): C 178.780 178.780 178.270 0.510 RESID 107 (R): CA 57.640 57.640 58.730 -1.090 RESID 107 (R): CB 29.310 29.310 29.462 -0.152 RESID 107 (R): H 8.110 8.110 7.655 0.455 RESID 108 (E): N 124.150 124.150 120.137 4.013 RESID 108 (E): HA 2.170 2.170 3.264 -1.094 RESID 108 (E): C 177.220 177.220 178.521 -1.301 RESID 108 (E): CA 59.130 59.130 59.237 -0.107 RESID 108 (E): CB 29.670 29.670 29.194 0.476 RESID 108 (E): H 8.330 8.330 7.996 0.334 RESID 109 (Q): N 117.750 117.750 118.434 -0.684 RESID 109 (Q): HA 3.860 3.860 3.859 0.001 RESID 109 (Q): C 179.570 179.570 178.685 0.885 RESID 109 (Q): CA 58.840 58.840 58.927 -0.087 RESID 109 (Q): CB 28.060 28.060 28.545 -0.485 RESID 109 (Q): H 7.670 7.670 7.871 -0.201 RESID 110 (E): N 118.560 118.560 118.987 -0.427 RESID 110 (E): HA 3.790 3.790 3.959 -0.169 RESID 110 (E): C 178.860 178.860 178.721 0.139 RESID 110 (E): CA 59.060 59.060 59.024 0.036 RESID 110 (E): CB 29.560 29.560 29.082 0.478 RESID 110 (E): H 7.820 7.820 7.687 0.133 RESID 111 (A): N 122.870 122.870 122.330 0.540 RESID 111 (A): HA 3.780 3.780 3.909 -0.129 RESID 111 (A): C 179.250 179.250 179.342 -0.092 RESID 111 (A): CA 54.770 54.770 54.785 -0.015 RESID 111 (A): CB 16.870 16.870 18.261 -1.391 RESID 111 (A): H 7.740 7.740 7.698 0.042 RESID 112 (N): N 114.500 114.500 115.145 -0.645 RESID 112 (N): HA 4.530 4.530 4.317 0.213 RESID 112 (N): C 176.280 176.280 177.396 -1.116 RESID 112 (N): CA 53.360 53.360 55.239 -1.879 RESID 112 (N): CB 37.970 37.970 37.909 0.061 RESID 112 (N): H 7.910 7.910 7.992 -0.082 RESID 113 (K): N 120.590 120.590 119.463 1.127 RESID 113 (K): HA 4.020 4.020 4.064 -0.044 RESID 113 (K): C 176.340 176.340 176.899 -0.559 RESID 113 (K): CA 58.090 58.090 58.434 -0.344 RESID 113 (K): CB 32.620 32.620 33.057 -0.437 RESID 113 (K): H 7.500 7.500 7.736 -0.236 RESID 114 (D): N 116.100 116.100 118.569 -2.469 RESID 114 (D): HA 4.840 4.840 4.786 0.054 RESID 114 (D): C 176.000 176.000 175.070 0.930 RESID 114 (D): CA 52.600 52.600 53.052 -0.452 RESID 114 (D): CB 40.470 40.470 41.018 -0.548 RESID 114 (D): H 6.850 6.850 7.846 -0.996 RESID 115 (L): N 123.860 123.860 124.134 -0.274 RESID 115 (L): HA 4.070 4.070 4.546 -0.476 RESID 115 (L): C 176.310 176.310 177.537 -1.227 RESID 115 (L): CA 57.060 57.060 55.245 1.815 RESID 115 (L): CB 41.640 41.640 42.458 -0.818 RESID 115 (L): H 8.430 8.430 8.711 -0.281 RESID 116 (T): N 103.540 103.540 108.378 -4.838 RESID 116 (T): HA 4.350 4.350 4.347 0.003 RESID 116 (T): C 174.280 174.280 174.956 -0.676 RESID 116 (T): CA 61.720 61.720 62.473 -0.753 RESID 116 (T): CB 69.100 69.100 68.859 0.241 RESID 116 (T): H 7.910 7.910 8.077 -0.167 RESID 117 (S): N 116.860 116.860 117.655 -0.795 RESID 117 (S): HA 5.080 5.080 4.918 0.162 RESID 117 (S): CA 52.970 52.970 54.773 -1.803 RESID 117 (S): CB 63.040 63.040 63.961 -0.921 RESID 117 (S): H 7.230 7.230 7.600 -0.370 RESID 118 (P): HA 4.090 4.090 4.200 -0.110 RESID 118 (P): CA 64.550 64.550 65.194 -0.644 RESID 118 (P): CB 31.750 31.750 31.896 -0.146 RESID 119 (D): HA 4.220 4.220 4.320 -0.100 RESID 119 (D): CA 56.940 56.940 57.441 -0.500 RESID 119 (D): CB 40.060 40.060 39.896 0.164 RESID 120 (A): HA 4.040 4.040 4.014 0.026 RESID 120 (A): C 180.430 180.430 180.048 0.382 RESID 120 (A): CA 54.430 54.430 54.977 -0.547 RESID 120 (A): CB 18.050 18.050 18.398 -0.348 RESID 121 (Q): N 116.200 116.200 117.974 -1.774 RESID 121 (Q): HA 3.850 3.850 4.005 -0.155 RESID 121 (Q): C 176.830 176.830 178.711 -1.881 RESID 121 (Q): CA 56.780 56.780 58.214 -1.434 RESID 121 (Q): CB 25.600 25.600 28.005 -2.405 RESID 121 (Q): H 7.220 7.220 7.912 -0.692 RESID 122 (A): N 120.300 120.300 122.877 -2.577 RESID 122 (A): HA 3.850 3.850 4.335 -0.485 RESID 122 (A): C 179.170 179.170 179.618 -0.448 RESID 122 (A): CA 55.420 55.420 55.234 0.186 RESID 122 (A): CB 18.050 18.050 18.379 -0.329 RESID 122 (A): H 8.430 8.430 8.301 0.129 RESID 123 (A): N 117.590 117.590 121.633 -4.043 RESID 123 (A): HA 3.980 3.980 4.032 -0.052 RESID 123 (A): C 180.410 180.410 179.060 1.350 RESID 123 (A): CA 54.970 54.970 55.083 -0.113 RESID 123 (A): CB 18.030 18.030 18.439 -0.409 RESID 123 (A): H 7.630 7.630 7.704 -0.074 RESID 124 (F): N 118.510 118.510 120.233 -1.723 RESID 124 (F): HA 4.630 4.630 4.052 0.578 RESID 124 (F): C 176.900 176.900 177.298 -0.398 RESID 124 (F): CA 57.840 57.840 60.726 -2.886 RESID 124 (F): CB 38.720 38.720 38.747 -0.027 RESID 124 (F): H 7.100 7.100 7.825 -0.725 RESID 125 (Y): N 118.670 118.670 118.123 0.547 RESID 125 (Y): HA 4.250 4.250 3.796 0.454 RESID 125 (Y): C 178.370 178.370 178.141 0.229 RESID 125 (Y): CA 57.920 57.920 62.372 -4.452 RESID 125 (Y): CB 37.580 37.580 37.847 -0.267 RESID 125 (Y): H 9.030 9.030 8.444 0.586 RESID 126 (K): N 117.050 117.050 119.415 -2.365 RESID 126 (K): HA 3.870 3.870 3.963 -0.093 RESID 126 (K): C 179.030 179.030 179.029 0.001 RESID 126 (K): CA 60.560 60.560 59.938 0.622 RESID 126 (K): CB 32.770 32.770 32.271 0.499 RESID 126 (K): H 8.630 8.630 7.854 0.776 RESID 127 (L): N 119.510 119.510 119.899 -0.389 RESID 127 (L): HA 4.230 4.230 3.974 0.256 RESID 127 (L): C 180.090 180.090 179.152 0.938 RESID 127 (L): CA 57.190 57.190 57.949 -0.759 RESID 127 (L): CB 41.890 41.890 41.678 0.212 RESID 127 (L): H 7.050 7.050 7.857 -0.807 RESID 128 (L): N 122.840 122.840 119.076 3.764 RESID 128 (L): HA 3.840 3.840 3.745 0.095 RESID 128 (L): C 179.900 179.900 179.125 0.775 RESID 128 (L): CA 58.340 58.340 57.890 0.450 RESID 128 (L): CB 41.980 41.980 41.449 0.531 RESID 128 (L): H 8.530 8.530 7.590 0.940 RESID 129 (L): N 119.210 119.210 118.949 0.261 RESID 129 (L): HA 3.820 3.820 3.888 -0.068 RESID 129 (L): C 180.680 180.680 179.563 1.117 RESID 129 (L): CA 58.370 58.370 58.090 0.280 RESID 129 (L): CB 40.870 40.870 41.576 -0.706 RESID 129 (L): H 8.300 8.300 7.755 0.545 RESID 130 (Q): N 121.110 121.110 120.373 0.737 RESID 130 (Q): HA 4.040 4.040 4.041 -0.001 RESID 130 (Q): C 177.160 177.160 177.737 -0.577 RESID 130 (Q): CA 58.580 58.580 58.740 -0.160 RESID 130 (Q): CB 28.870 28.870 28.827 0.043 RESID 130 (Q): H 8.040 8.040 8.104 -0.064 RESID 131 (S): N 112.190 112.190 114.163 -1.973 RESID 131 (S): HA 4.370 4.370 4.543 -0.173 RESID 131 (S): C 171.790 171.790 173.247 -1.457 RESID 131 (S): CA 58.070 58.070 58.733 -0.663 RESID 131 (S): CB 63.830 63.830 63.325 0.505 RESID 131 (S): H 7.550 7.550 7.854 -0.304 RESID 132 (N): N 112.660 112.660 116.574 -3.914 RESID 132 (N): HA 4.180 4.180 4.302 -0.122 RESID 132 (N): C 173.080 173.080 173.966 -0.886 RESID 132 (N): CA 53.930 53.930 54.510 -0.580 RESID 132 (N): CB 36.330 36.330 36.555 -0.225 RESID 132 (N): H 7.640 7.640 7.846 -0.206 RESID 133 (Y): N 114.580 114.580 117.488 -2.908 RESID 133 (Y): HA 5.180 5.180 4.792 0.388 RESID 133 (Y): CA 54.800 54.800 56.014 -1.214 RESID 133 (Y): CB 38.990 38.990 37.546 1.444 RESID 133 (Y): H 8.300 8.300 8.218 0.082 RESID 134 (P): HA 4.020 4.020 4.174 -0.154 RESID 134 (P): CA 65.560 65.560 65.697 -0.137 RESID 134 (P): CB 31.810 31.810 32.034 -0.224 RESID 135 (Q): HA 3.860 3.860 4.137 -0.277 RESID 135 (Q): C 177.590 177.590 178.871 -1.281 RESID 135 (Q): CA 58.740 58.740 59.222 -0.482 RESID 135 (Q): CB 26.860 26.860 28.010 -1.150 RESID 136 (Y): N 119.770 119.770 119.339 0.431 RESID 136 (Y): HA 4.740 4.740 4.388 0.352 RESID 136 (Y): C 178.360 178.360 178.557 -0.197 RESID 136 (Y): CA 57.800 57.800 60.468 -2.668 RESID 136 (Y): CB 37.610 37.610 38.051 -0.441 RESID 136 (Y): H 7.190 7.190 8.148 -0.958 RESID 137 (V): N 120.150 120.150 119.668 0.482 RESID 137 (V): HA 3.380 3.380 3.725 -0.345 RESID 137 (V): C 176.300 176.300 177.949 -1.649 RESID 137 (V): CA 65.840 65.840 67.510 -1.670 RESID 137 (V): CB 31.210 31.210 31.415 -0.204 RESID 137 (V): H 7.090 7.090 7.687 -0.597 RESID 138 (V): N 116.790 116.790 119.264 -2.474 RESID 138 (V): HA 3.550 3.550 3.819 -0.269 RESID 138 (V): C 176.590 176.590 177.802 -1.212 RESID 138 (V): CA 66.890 66.890 67.300 -0.410 RESID 138 (V): CB 32.060 32.060 31.483 0.577 RESID 138 (V): H 7.040 7.040 7.947 -0.907 RESID 139 (S): N 110.510 110.510 114.939 -4.429 RESID 139 (S): HA 4.120 4.120 4.116 0.004 RESID 139 (S): C 177.270 177.270 176.303 0.967 RESID 139 (S): CA 61.080 61.080 61.451 -0.371 RESID 139 (S): CB 62.600 62.600 62.989 -0.389 RESID 139 (S): H 7.810 7.810 8.001 -0.191 RESID 140 (R): N 122.490 122.490 122.560 -0.070 RESID 140 (R): HA 4.060 4.060 4.137 -0.077 RESID 140 (R): C 177.250 177.250 178.700 -1.450 RESID 140 (R): CA 60.200 60.200 59.044 1.156 RESID 140 (R): CB 30.130 30.130 30.337 -0.207 RESID 140 (R): H 7.680 7.680 7.814 -0.134 RESID 141 (F): N 119.580 119.580 120.355 -0.775 RESID 141 (F): HA 3.860 3.860 4.353 -0.493 RESID 141 (F): C 177.660 177.660 176.459 1.201 RESID 141 (F): CA 61.640 61.640 60.803 0.837 RESID 141 (F): CB 40.070 40.070 38.911 1.159 RESID 141 (F): H 8.730 8.730 8.297 0.433 RESID 142 (E): N 112.170 112.170 116.773 -4.603 RESID 142 (E): HA 3.950 3.950 4.192 -0.242 RESID 142 (E): C 176.440 176.440 177.001 -0.561 RESID 142 (E): CA 56.150 56.150 57.284 -1.134 RESID 142 (E): CB 29.520 29.520 30.116 -0.596 RESID 142 (E): H 7.390 7.390 7.795 -0.405 RESID 143 (T): N 121.890 121.890 118.697 3.193 RESID 143 (T): HA 4.340 4.340 4.597 -0.257 RESID 143 (T): CA 61.900 61.900 59.847 2.053 RESID 143 (T): CB 69.700 69.700 68.821 0.879 RESID 143 (T): H 7.840 7.840 7.572 0.268 RESID 144 (P): HA 4.170 4.170 4.236 -0.066 RESID 144 (P): CA 63.510 63.510 63.974 -0.464 RESID 144 (P): CB 31.810 31.810 31.795 0.015 RESID 145 (G): C 173.780 173.780 174.615 -0.835 RESID 145 (G): CA 44.870 44.870 44.964 -0.094 RESID 146 (I): N 120.790 120.790 121.290 -0.500 RESID 146 (I): HA 4.030 4.030 4.078 -0.048 RESID 146 (I): C 176.380 176.380 174.886 1.494 RESID 146 (I): CA 60.980 60.980 60.699 0.281 RESID 146 (I): CB 36.220 36.220 39.370 -3.151 RESID 146 (I): H 7.000 7.000 7.415 -0.415 RESID 147 (A): N 132.190 132.190 129.079 3.111 RESID 147 (A): HA 4.030 4.030 4.248 -0.218 RESID 147 (A): C 175.470 175.470 176.375 -0.905 RESID 147 (A): CA 53.420 53.420 52.701 0.719 RESID 147 (A): CB 20.470 20.470 19.647 0.823 RESID 147 (A): H 8.110 8.110 8.416 -0.306 RESID 148 (S): N 111.100 111.100 114.824 -3.724 RESID 148 (S): HA 4.940 4.940 4.737 0.203 RESID 148 (S): C 172.190 172.190 173.076 -0.886 RESID 148 (S): CA 55.480 55.480 57.511 -2.031 RESID 148 (S): CB 65.360 65.360 64.861 0.499 RESID 148 (S): H 8.150 8.150 8.224 -0.074 RESID 149 (S): N 113.180 113.180 116.714 -3.534 RESID 149 (S): HA 4.950 4.950 5.035 -0.085 RESID 149 (S): CA 56.010 56.010 54.742 1.268 RESID 149 (S): CB 62.720 62.720 64.564 -1.844 RESID 149 (S): H 7.840 7.840 8.125 -0.285 RESID 150 (P): HA 4.290 4.290 4.174 0.116 RESID 150 (P): CA 66.490 66.490 65.882 0.608 RESID 150 (P): CB 31.440 31.440 31.809 -0.369 RESID 151 (E): HA 4.090 4.090 3.967 0.123 RESID 151 (E): C 179.370 179.370 178.697 0.673 RESID 151 (E): CA 59.680 59.680 59.468 0.212 RESID 151 (E): CB 29.890 29.890 29.376 0.514 RESID 152 (C): N 116.520 116.520 117.333 -0.813 RESID 152 (C): HA 4.240 4.240 3.806 0.434 RESID 152 (C): C 176.560 176.560 177.032 -0.472 RESID 152 (C): CA 65.170 65.170 63.950 1.220 RESID 152 (C): CB 28.360 28.360 27.310 1.050 RESID 152 (C): H 7.710 7.710 7.510 0.200 RESID 153 (M): N 118.160 118.160 119.221 -1.061 RESID 153 (M): HA 3.880 3.880 3.815 0.065 RESID 153 (M): C 177.380 177.380 178.304 -0.924 RESID 153 (M): CA 59.500 59.500 59.738 -0.238 RESID 153 (M): CB 32.780 32.780 32.148 0.631 RESID 153 (M): H 8.490 8.490 8.139 0.351 RESID 154 (E): N 119.660 119.660 119.919 -0.259 RESID 154 (E): HA 3.860 3.860 3.977 -0.117 RESID 154 (E): C 179.260 179.260 179.351 -0.091 RESID 154 (E): CA 59.880 59.880 59.437 0.444 RESID 154 (E): CB 29.780 29.780 29.546 0.234 RESID 154 (E): H 8.150 8.150 7.728 0.422 RESID 155 (L): N 121.910 121.910 120.028 1.882 RESID 155 (L): HA 4.050 4.050 3.918 0.132 RESID 155 (L): C 177.760 177.760 178.856 -1.096 RESID 155 (L): CA 57.790 57.790 57.920 -0.130 RESID 155 (L): CB 41.380 41.380 41.587 -0.207 RESID 155 (L): H 7.580 7.580 7.674 -0.094 RESID 156 (Y): N 121.320 121.320 119.567 1.753 RESID 156 (Y): HA 3.710 3.710 3.933 -0.223 RESID 156 (Y): C 176.130 176.130 177.319 -1.189 RESID 156 (Y): CA 59.650 59.650 60.240 -0.590 RESID 156 (Y): CB 38.370 38.370 37.515 0.855 RESID 156 (Y): H 8.130 8.130 7.887 0.243 RESID 157 (M): N 117.770 117.770 119.045 -1.275 RESID 157 (M): HA 3.430 3.430 3.515 -0.085 RESID 157 (M): C 177.560 177.560 177.949 -0.389 RESID 157 (M): CA 59.590 59.590 59.590 -0.000 RESID 157 (M): CB 32.830 32.830 32.307 0.523 RESID 157 (M): H 8.320 8.320 7.943 0.377 RESID 158 (E): N 119.230 119.230 118.222 1.008 RESID 158 (E): HA 3.930 3.930 3.890 0.040 RESID 158 (E): C 178.310 178.310 178.833 -0.523 RESID 158 (E): CA 58.880 58.880 59.235 -0.355 RESID 158 (E): CB 28.660 28.660 29.096 -0.437 RESID 158 (E): H 7.560 7.560 7.815 -0.255 RESID 159 (A): N 122.050 122.050 122.143 -0.093 RESID 159 (A): HA 3.620 3.620 4.053 -0.433 RESID 159 (A): C 178.620 178.620 179.866 -1.246 RESID 159 (A): CA 55.600 55.600 55.011 0.589 RESID 159 (A): CB 19.130 19.130 18.246 0.884 RESID 159 (A): H 8.100 8.100 7.678 0.422 RESID 160 (L): N 116.480 116.480 118.592 -2.112 RESID 160 (L): HA 3.490 3.490 3.701 -0.211 RESID 160 (L): C 179.580 179.580 179.286 0.294 RESID 160 (L): CA 57.340 57.340 57.937 -0.597 RESID 160 (L): CB 42.070 42.070 41.264 0.806 RESID 160 (L): H 8.230 8.230 7.779 0.451 RESID 161 (Q): N 117.810 117.810 117.699 0.111 RESID 161 (Q): HA 3.370 3.370 3.906 -0.536 RESID 161 (Q): C 179.560 179.560 179.175 0.385 RESID 161 (Q): CA 59.160 59.160 59.027 0.133 RESID 161 (Q): CB 28.170 28.170 28.328 -0.158 RESID 161 (Q): H 7.700 7.700 7.757 -0.057 RESID 162 (R): N 118.560 118.560 119.722 -1.162 RESID 162 (R): HA 3.990 3.990 4.073 -0.083 RESID 162 (R): C 178.470 178.470 178.471 -0.001 RESID 162 (R): CA 59.020 59.020 58.944 0.076 RESID 162 (R): CB 30.430 30.430 30.241 0.188 RESID 162 (R): H 8.040 8.040 7.771 0.269 RESID 163 (I): N 111.020 111.020 111.727 -0.707 RESID 163 (I): HA 4.430 4.430 4.385 0.045 RESID 163 (I): CA 61.110 61.110 60.602 0.508 RESID 163 (I): CB 37.590 37.590 37.001 0.589 RESID 163 (I): H 7.360 7.360 7.591 -0.231 RESID 164 (G): C 174.840 174.840 174.610 0.230 RESID 164 (G): CA 45.650 45.650 45.434 0.216 RESID 165 (R): N 124.060 124.060 122.142 1.918 RESID 165 (R): HA 4.500 4.500 4.405 0.095 RESID 165 (R): CA 54.740 54.740 54.344 0.396 RESID 165 (R): CB 28.930 28.930 29.509 -0.579 RESID 165 (R): H 8.030 8.030 7.818 0.212 RESID 166 (H): HA 4.310 4.310 4.316 -0.006 RESID 166 (H): CA 57.770 57.770 58.197 -0.427 RESID 166 (H): CB 31.680 31.680 29.481 2.199 RESID 167 (S): HA 4.240 4.240 4.017 0.223 RESID 167 (S): CA 61.260 61.260 61.813 -0.553 RESID 167 (S): CB 62.220 62.220 62.386 -0.167 RESID 168 (E): HA 3.990 3.990 4.010 -0.020 RESID 168 (E): CA 59.600 59.600 59.082 0.518 RESID 168 (E): CB 29.840 29.840 29.353 0.487 RESID 169 (A): HA 3.750 3.750 3.700 0.050 RESID 169 (A): C 178.850 178.850 179.134 -0.284 RESID 169 (A): CA 55.080 55.080 55.350 -0.270 RESID 169 (A): CB 18.430 18.430 18.048 0.382 RESID 169 (A): H 7.630 7.630 7.319 0.311 RESID 170 (D): N 118.200 118.200 119.180 -0.980 RESID 170 (D): HA 4.360 4.360 4.235 0.125 RESID 170 (D): C 177.860 177.860 178.315 -0.455 RESID 170 (D): CA 56.720 56.720 57.291 -0.571 RESID 170 (D): CB 40.630 40.630 40.302 0.328 RESID 170 (D): H 8.130 8.130 7.961 0.169 RESID 171 (A): N 122.450 122.450 122.650 -0.200 RESID 171 (A): HA 4.090 4.090 3.973 0.117 RESID 171 (A): C 180.200 180.200 179.568 0.632 RESID 171 (A): CA 54.630 54.630 55.290 -0.660 RESID 171 (A): CB 17.960 17.960 18.519 -0.559 RESID 171 (A): H 7.520 7.520 7.517 0.003 RESID 172 (V): N 119.580 119.580 118.717 0.863 RESID 172 (V): HA 3.710 3.710 3.615 0.095 RESID 172 (V): CA 65.790 65.790 66.439 -0.649 RESID 172 (V): CB 31.480 31.480 30.551 0.929 RESID 172 (V): H 7.620 7.620 7.695 -0.075 RESID 173 (R): HA 3.800 3.800 3.976 -0.176 RESID 173 (R): CA 59.370 59.370 59.434 -0.065 RESID 173 (R): CB 29.730 29.730 30.019 -0.289 RESID 173 (R): H 8.090 8.090 8.003 0.087 RESID 174 (Q): HA 4.040 4.040 4.045 -0.005 RESID 174 (Q): CA 58.120 58.120 58.714 -0.594 RESID 174 (Q): CB 28.840 28.840 28.570 0.270 RESID 175 (N): HA 4.610 4.610 4.518 0.092 RESID 175 (N): CA 54.860 54.860 55.764 -0.904 RESID 175 (N): CB 38.810 38.810 38.677 0.133 RESID 176 (L): HA 4.140 4.140 4.514 -0.374 RESID 176 (L): CA 56.680 56.680 54.057 2.623 RESID 176 (L): CB 42.410 42.410 40.248 2.162 N HA C CA CB H RESID 99 (V): ----- -0.389 ----- 0.804 -0.962 ----- RESID 100 (S): ----- -0.222 ----- 1.227 -0.102 ----- RESID 101 (H): ----- 0.057 ----- 0.310 0.302 ----- RESID 102 (A): ----- 0.211 ----- -2.507 0.989 ----- RESID 103 (M): ----- 0.257 ----- -1.672 0.086 ----- RESID 104 (L): ----- 0.109 ----- 1.175 0.751 ----- RESID 105 (A): ----- 0.116 ----- 0.242 -0.488 ----- RESID 106 (T): ----- -0.186 -0.447 -0.102 -0.043 ----- RESID 107 (R): 0.180 0.011 0.510 -1.090 -0.152 0.455 RESID 108 (E): 4.013 -1.094 -1.301 -0.107 0.476 0.334 RESID 109 (Q): -0.684 0.001 0.885 -0.087 -0.485 -0.201 RESID 110 (E): -0.427 -0.169 0.139 0.036 0.478 0.133 RESID 111 (A): 0.540 -0.129 -0.092 -0.015 -1.391 0.042 RESID 112 (N): -0.645 0.213 -1.116 -1.879 0.061 -0.082 RESID 113 (K): 1.127 -0.044 -0.559 -0.344 -0.437 -0.236 RESID 114 (D): -2.469 0.054 0.930 -0.452 -0.548 -0.996 RESID 115 (L): -0.274 -0.476 -1.227 1.815 -0.818 -0.281 RESID 116 (T): -4.838 0.003 -0.676 -0.753 0.241 -0.167 RESID 117 (S): -0.795 0.162 ----- -1.803 -0.921 -0.370 RESID 118 (P): ----- -0.110 ----- -0.644 -0.146 ----- RESID 119 (D): ----- -0.100 ----- -0.500 0.164 ----- RESID 120 (A): ----- 0.026 0.382 -0.547 -0.348 ----- RESID 121 (Q): -1.774 -0.155 -1.881 -1.434 -2.405 -0.692 RESID 122 (A): -2.577 -0.485 -0.448 0.186 -0.329 0.129 RESID 123 (A): -4.043 -0.052 1.350 -0.113 -0.409 -0.074 RESID 124 (F): -1.723 0.578 -0.398 -2.886 -0.027 -0.725 RESID 125 (Y): 0.547 0.454 0.229 -4.452 -0.267 0.586 RESID 126 (K): -2.365 -0.093 0.001 0.622 0.499 0.776 RESID 127 (L): -0.389 0.256 0.938 -0.759 0.212 -0.807 RESID 128 (L): 3.764 0.095 0.775 0.450 0.531 0.940 RESID 129 (L): 0.261 -0.068 1.117 0.280 -0.706 0.545 RESID 130 (Q): 0.737 -0.001 -0.577 -0.160 0.043 -0.064 RESID 131 (S): -1.973 -0.173 -1.457 -0.663 0.505 -0.304 RESID 132 (N): -3.914 -0.122 -0.886 -0.580 -0.225 -0.206 RESID 133 (Y): -2.908 0.388 ----- -1.214 1.444 0.082 RESID 134 (P): ----- -0.154 ----- -0.137 -0.224 ----- RESID 135 (Q): ----- -0.277 -1.281 -0.482 -1.150 ----- RESID 136 (Y): 0.431 0.352 -0.197 -2.668 -0.441 -0.958 RESID 137 (V): 0.482 -0.345 -1.649 -1.670 -0.204 -0.597 RESID 138 (V): -2.474 -0.269 -1.212 -0.410 0.577 -0.907 RESID 139 (S): -4.429 0.004 0.967 -0.371 -0.389 -0.191 RESID 140 (R): -0.070 -0.077 -1.450 1.156 -0.207 -0.134 RESID 141 (F): -0.775 -0.493 1.201 0.837 1.159 0.433 RESID 142 (E): -4.603 -0.242 -0.561 -1.134 -0.596 -0.405 RESID 143 (T): 3.193 -0.257 ----- 2.053 0.879 0.268 RESID 144 (P): ----- -0.066 ----- -0.464 0.015 ----- RESID 145 (G): ----- ----- -0.835 -0.094 ----- ----- RESID 146 (I): -0.500 -0.048 1.494 0.281 -3.151 -0.415 RESID 147 (A): 3.111 -0.218 -0.905 0.719 0.823 -0.306 RESID 148 (S): -3.724 0.203 -0.886 -2.031 0.499 -0.074 RESID 149 (S): -3.534 -0.085 ----- 1.268 -1.844 -0.285 RESID 150 (P): ----- 0.116 ----- 0.608 -0.369 ----- RESID 151 (E): ----- 0.123 0.673 0.212 0.514 ----- RESID 152 (C): -0.813 0.434 -0.472 1.220 1.050 0.200 RESID 153 (M): -1.061 0.065 -0.924 -0.238 0.631 0.351 RESID 154 (E): -0.259 -0.117 -0.091 0.444 0.234 0.422 RESID 155 (L): 1.882 0.132 -1.096 -0.130 -0.207 -0.094 RESID 156 (Y): 1.753 -0.223 -1.189 -0.590 0.855 0.243 RESID 157 (M): -1.275 -0.085 -0.389 -0.000 0.523 0.377 RESID 158 (E): 1.008 0.040 -0.523 -0.355 -0.437 -0.255 RESID 159 (A): -0.093 -0.433 -1.246 0.589 0.884 0.422 RESID 160 (L): -2.112 -0.211 0.294 -0.597 0.806 0.451 RESID 161 (Q): 0.111 -0.536 0.385 0.133 -0.158 -0.057 RESID 162 (R): -1.162 -0.083 -0.001 0.076 0.188 0.269 RESID 163 (I): -0.707 0.045 ----- 0.508 0.589 -0.231 RESID 164 (G): ----- ----- 0.230 0.216 ----- ----- RESID 165 (R): 1.918 0.095 ----- 0.396 -0.579 0.212 RESID 166 (H): ----- -0.006 ----- -0.427 2.199 ----- RESID 167 (S): ----- 0.223 ----- -0.553 -0.167 ----- RESID 168 (E): ----- -0.020 ----- 0.518 0.487 ----- RESID 169 (A): ----- 0.050 -0.284 -0.270 0.382 0.311 RESID 170 (D): -0.980 0.125 -0.455 -0.571 0.328 0.169 RESID 171 (A): -0.200 0.117 0.632 -0.660 -0.559 0.003 RESID 172 (V): 0.863 0.095 ----- -0.649 0.929 -0.075 RESID 173 (R): ----- -0.176 ----- -0.065 -0.289 0.087 RESID 174 (Q): ----- -0.005 ----- -0.594 0.270 ----- RESID 175 (N): ----- 0.092 ----- -0.904 0.133 ----- RESID 176 (L): ----- -0.374 ----- 2.623 2.162 ----- DATA CS_STAT_INFO N RMS: 2.166 ppm Count: 52 Average Difference: 0.666 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 81 Average Difference: 0.044 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 52 Average Difference: 0.261 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 79 Average Difference: 0.239 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 77 Average Difference: -0.016 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 54 Average Difference: 0.036 +/- 0.430 ppm