For BMRB entry 18090: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.465 -0.245 RESID 128 (P): CA 63.320 63.320 63.753 -0.433 RESID 128 (P): CB 31.680 31.680 31.904 -0.224 RESID 129 (D): N 119.320 119.320 118.955 0.365 RESID 129 (D): HA 4.400 4.400 4.180 0.220 RESID 129 (D): C 176.120 176.120 175.107 1.013 RESID 129 (D): CA 54.050 54.050 55.333 -1.283 RESID 129 (D): CB 40.770 40.770 40.258 0.512 RESID 129 (D): H 8.310 8.310 8.393 -0.083 RESID 130 (L): N 122.280 122.280 119.757 2.523 RESID 130 (L): HA 4.130 4.130 4.483 -0.353 RESID 130 (L): C 177.280 177.280 176.538 0.742 RESID 130 (L): CA 55.350 55.350 53.961 1.389 RESID 130 (L): CB 41.490 41.490 43.474 -1.984 RESID 130 (L): H 8.080 8.080 8.119 -0.039 RESID 131 (G): N 107.830 107.830 108.124 -0.294 RESID 131 (G): C 175.120 175.120 173.829 1.291 RESID 131 (G): CA 45.300 45.300 45.868 -0.568 RESID 131 (G): H 8.180 8.180 8.326 -0.146 RESID 132 (L): N 121.080 121.080 116.879 4.201 RESID 132 (L): HA 3.870 3.870 4.465 -0.595 RESID 132 (L): C 178.000 178.000 177.580 0.420 RESID 132 (L): CA 57.180 57.180 53.482 3.698 RESID 132 (L): CB 41.870 41.870 44.103 -2.233 RESID 132 (L): H 8.150 8.150 7.402 0.748 RESID 133 (T): N 111.580 111.580 113.654 -2.074 RESID 133 (T): HA 3.730 3.730 3.911 -0.181 RESID 133 (T): C 176.530 176.530 176.134 0.396 RESID 133 (T): CA 65.940 65.940 66.015 -0.075 RESID 133 (T): CB 68.130 68.130 68.819 -0.689 RESID 133 (T): H 7.970 7.970 8.652 -0.682 RESID 134 (Q): N 119.490 119.490 121.218 -1.728 RESID 134 (Q): HA 3.990 3.990 3.929 0.061 RESID 134 (Q): C 178.190 178.190 178.327 -0.137 RESID 134 (Q): CA 57.930 57.930 58.587 -0.657 RESID 134 (Q): CB 27.850 27.850 27.928 -0.078 RESID 134 (Q): H 7.890 7.890 8.341 -0.451 RESID 135 (L): N 120.170 120.170 118.776 1.394 RESID 135 (L): HA 3.820 3.820 3.943 -0.123 RESID 135 (L): C 177.810 177.810 178.823 -1.013 RESID 135 (L): CA 57.470 57.470 57.303 0.167 RESID 135 (L): CB 41.640 41.640 41.726 -0.086 RESID 135 (L): H 7.600 7.600 7.261 0.339 RESID 136 (F): N 111.950 111.950 113.070 -1.120 RESID 136 (F): HA 4.380 4.380 4.533 -0.153 RESID 136 (F): C 174.990 174.990 177.249 -2.259 RESID 136 (F): CA 58.450 58.450 57.558 0.892 RESID 136 (F): CB 38.570 38.570 37.781 0.789 RESID 136 (F): H 7.410 7.410 6.592 0.818 RESID 137 (A): N 120.230 120.230 122.209 -1.979 RESID 137 (A): HA 4.130 4.130 4.135 -0.005 RESID 137 (A): C 177.090 177.090 178.153 -1.063 RESID 137 (A): CA 52.580 52.580 53.448 -0.868 RESID 137 (A): CB 18.660 18.660 18.979 -0.319 RESID 137 (A): H 7.330 7.330 8.264 -0.934 RESID 138 (D): N 119.830 119.830 120.576 -0.746 RESID 138 (D): HA 4.510 4.510 4.650 -0.140 RESID 138 (D): C 176.370 176.370 174.677 1.693 RESID 138 (D): CA 51.960 51.960 53.471 -1.511 RESID 138 (D): CB 41.990 41.990 40.845 1.145 RESID 138 (D): H 6.980 6.980 7.604 -0.624 RESID 139 (P): HA 4.260 4.260 4.383 -0.123 RESID 139 (P): CA 64.350 64.350 62.949 1.401 RESID 139 (P): CB 31.760 31.760 32.316 -0.556 RESID 140 (N): N 116.840 116.840 118.319 -1.479 RESID 140 (N): HA 4.840 4.840 4.477 0.363 RESID 140 (N): C 173.840 173.840 175.915 -2.075 RESID 140 (N): CA 52.380 52.380 54.037 -1.657 RESID 140 (N): CB 38.330 38.330 36.996 1.334 RESID 140 (N): H 8.670 8.670 8.660 0.010 RESID 141 (L): N 120.290 120.290 122.323 -2.033 RESID 141 (L): HA 3.790 3.790 4.572 -0.782 RESID 141 (L): C 177.120 177.120 177.660 -0.540 RESID 141 (L): CA 59.280 59.280 55.820 3.460 RESID 141 (L): CB 42.980 42.980 42.928 0.052 RESID 141 (L): H 7.200 7.200 8.486 -1.286 RESID 142 (I): N 115.290 115.290 120.336 -5.046 RESID 142 (I): HA 3.480 3.480 3.678 -0.198 RESID 142 (I): C 177.990 177.990 177.363 0.627 RESID 142 (I): CA 62.690 62.690 64.981 -2.291 RESID 142 (I): CB 34.620 34.620 37.585 -2.965 RESID 142 (I): H 7.940 7.940 8.294 -0.354 RESID 143 (E): N 119.600 119.600 119.721 -0.121 RESID 143 (E): HA 3.700 3.700 3.969 -0.269 RESID 143 (E): C 179.170 179.170 178.796 0.374 RESID 143 (E): CA 59.360 59.360 60.066 -0.706 RESID 143 (E): CB 28.520 28.520 29.047 -0.527 RESID 143 (E): H 7.970 7.970 8.701 -0.731 RESID 144 (N): N 117.170 117.170 117.720 -0.550 RESID 144 (N): HA 4.270 4.270 4.468 -0.198 RESID 144 (N): C 179.120 179.120 177.792 1.328 RESID 144 (N): CA 55.490 55.490 55.755 -0.265 RESID 144 (N): CB 36.550 36.550 37.726 -1.176 RESID 144 (N): H 8.450 8.450 7.896 0.554 RESID 145 (L): N 121.060 121.060 118.823 2.237 RESID 145 (L): HA 4.020 4.020 4.008 0.012 RESID 145 (L): C 180.260 180.260 178.290 1.970 RESID 145 (L): CA 56.620 56.620 57.176 -0.556 RESID 145 (L): CB 41.780 41.780 41.471 0.309 RESID 145 (L): H 7.990 7.990 7.572 0.418 RESID 146 (K): N 118.960 118.960 117.724 1.236 RESID 146 (K): HA 3.610 3.610 4.018 -0.408 RESID 146 (K): C 177.390 177.390 178.330 -0.940 RESID 146 (K): CA 59.640 59.640 59.060 0.580 RESID 146 (K): CB 32.450 32.450 32.436 0.014 RESID 146 (K): H 8.250 8.250 7.710 0.540 RESID 147 (K): N 114.720 114.720 116.573 -1.853 RESID 147 (K): HA 4.110 4.110 4.250 -0.140 RESID 147 (K): C 175.880 175.880 178.209 -2.329 RESID 147 (K): CA 56.210 56.210 58.233 -2.023 RESID 147 (K): CB 33.000 33.000 32.873 0.127 RESID 147 (K): H 7.130 7.130 7.612 -0.482 RESID 148 (N): N 122.180 122.180 115.758 6.422 RESID 148 (N): HA 4.740 4.740 4.888 -0.148 RESID 148 (N): C 174.000 174.000 173.631 0.369 RESID 148 (N): CA 50.970 50.970 52.907 -1.937 RESID 148 (N): CB 38.670 38.670 38.754 -0.084 RESID 148 (N): H 6.930 6.930 7.873 -0.943 RESID 149 (P): HA 4.300 4.300 4.683 -0.383 RESID 149 (P): CA 64.610 64.610 61.959 2.651 RESID 149 (P): CB 32.000 32.000 33.947 -1.947 RESID 150 (K): N 116.060 116.060 121.288 -5.228 RESID 150 (K): HA 4.070 4.070 3.994 0.076 RESID 150 (K): C 178.240 178.240 178.630 -0.390 RESID 150 (K): CA 57.950 57.950 59.711 -1.761 RESID 150 (K): CB 32.590 32.590 31.989 0.601 RESID 150 (K): H 8.520 8.520 8.803 -0.283 RESID 151 (T): N 105.190 105.190 110.820 -5.630 RESID 151 (T): HA 4.390 4.390 4.055 0.335 RESID 151 (T): C 176.090 176.090 176.248 -0.158 RESID 151 (T): CA 61.400 61.400 64.996 -3.596 RESID 151 (T): CB 69.440 69.440 68.260 1.179 RESID 151 (T): H 7.490 7.490 8.135 -0.645 RESID 152 (S): N 119.700 119.700 116.522 3.178 RESID 152 (S): HA 3.770 3.770 4.149 -0.379 RESID 152 (S): C 177.470 177.470 176.000 1.470 RESID 152 (S): CA 62.450 62.450 61.389 1.061 RESID 152 (S): CB 62.520 62.520 62.777 -0.257 RESID 152 (S): H 8.190 8.190 7.861 0.329 RESID 153 (E): N 119.870 119.870 122.417 -2.547 RESID 153 (E): HA 3.890 3.890 3.983 -0.093 RESID 153 (E): C 180.040 180.040 178.727 1.313 RESID 153 (E): CA 58.700 58.700 59.161 -0.461 RESID 153 (E): CB 28.590 28.590 29.394 -0.804 RESID 153 (E): H 8.350 8.350 7.937 0.413 RESID 154 (M): N 119.430 119.430 117.368 2.062 RESID 154 (M): HA 4.040 4.040 4.170 -0.130 RESID 154 (M): C 177.110 177.110 177.899 -0.789 RESID 154 (M): CA 58.510 58.510 58.782 -0.272 RESID 154 (M): CB 31.430 31.430 32.739 -1.309 RESID 154 (M): H 7.850 7.850 7.537 0.313 RESID 155 (M): N 112.640 112.640 114.576 -1.936 RESID 155 (M): HA 4.340 4.340 4.252 0.088 RESID 155 (M): C 175.530 175.530 178.073 -2.543 RESID 155 (M): CA 53.790 53.790 57.132 -3.342 RESID 155 (M): CB 30.380 30.380 32.008 -1.627 RESID 155 (M): H 7.200 7.200 7.354 -0.154 RESID 156 (K): N 117.050 117.050 116.461 0.589 RESID 156 (K): HA 3.960 3.960 4.249 -0.289 RESID 156 (K): C 176.120 176.120 177.309 -1.189 RESID 156 (K): CA 57.090 57.090 57.570 -0.480 RESID 156 (K): CB 31.960 31.960 32.828 -0.868 RESID 156 (K): H 7.130 7.130 7.545 -0.415 RESID 157 (D): N 119.810 119.810 118.447 1.363 RESID 157 (D): HA 4.860 4.860 4.957 -0.097 RESID 157 (D): C 174.890 174.890 174.487 0.403 RESID 157 (D): CA 50.520 50.520 54.392 -3.872 RESID 157 (D): CB 41.010 41.010 40.979 0.031 RESID 157 (D): H 7.340 7.340 7.752 -0.412 RESID 158 (P): HA 4.130 4.130 4.484 -0.354 RESID 158 (P): CA 64.270 64.270 63.107 1.163 RESID 158 (P): CB 31.770 31.770 32.311 -0.541 RESID 159 (Q): N 117.760 117.760 122.641 -4.881 RESID 159 (Q): HA 4.000 4.000 4.066 -0.066 RESID 159 (Q): C 178.740 178.740 177.788 0.952 RESID 159 (Q): CA 58.220 58.220 57.879 0.341 RESID 159 (Q): CB 27.870 27.870 28.208 -0.338 RESID 159 (Q): H 8.150 8.150 8.829 -0.679 RESID 160 (L): N 123.300 123.300 120.022 3.278 RESID 160 (L): HA 3.970 3.970 4.041 -0.071 RESID 160 (L): C 177.980 177.980 178.040 -0.060 RESID 160 (L): CA 57.050 57.050 57.043 0.007 RESID 160 (L): CB 40.760 40.760 41.629 -0.869 RESID 160 (L): H 7.110 7.110 7.897 -0.787 RESID 161 (V): N 118.390 118.390 119.381 -0.991 RESID 161 (V): HA 3.110 3.110 3.461 -0.351 RESID 161 (V): C 176.840 176.840 177.610 -0.770 RESID 161 (V): CA 67.700 67.700 67.015 0.685 RESID 161 (V): CB 31.260 31.260 31.357 -0.097 RESID 161 (V): H 7.430 7.430 7.415 0.015 RESID 162 (A): N 117.600 117.600 121.489 -3.889 RESID 162 (A): HA 3.810 3.810 3.948 -0.138 RESID 162 (A): C 180.620 180.620 179.548 1.072 RESID 162 (A): CA 54.720 54.720 55.351 -0.631 RESID 162 (A): CB 17.490 17.490 18.111 -0.621 RESID 162 (A): H 7.500 7.500 7.689 -0.189 RESID 163 (K): N 119.880 119.880 118.484 1.396 RESID 163 (K): HA 3.570 3.570 3.979 -0.409 RESID 163 (K): C 177.800 177.800 179.214 -1.414 RESID 163 (K): CA 58.880 58.880 58.800 0.080 RESID 163 (K): CB 31.610 31.610 31.959 -0.349 RESID 163 (K): H 7.350 7.350 7.408 -0.058 RESID 164 (L): N 118.020 118.020 119.963 -1.943 RESID 164 (L): HA 3.670 3.670 3.984 -0.314 RESID 164 (L): C 179.380 179.380 178.935 0.445 RESID 164 (L): CA 57.340 57.340 57.631 -0.291 RESID 164 (L): CB 41.660 41.660 41.739 -0.079 RESID 164 (L): H 7.660 7.660 8.204 -0.544 RESID 165 (I): N 118.070 118.070 119.345 -1.275 RESID 165 (I): HA 3.510 3.510 3.568 -0.058 RESID 165 (I): C 179.570 179.570 178.302 1.268 RESID 165 (I): CA 64.450 64.450 65.620 -1.169 RESID 165 (I): CB 37.310 37.310 37.512 -0.202 RESID 165 (I): H 8.030 8.030 7.984 0.046 RESID 166 (G): N 107.970 107.970 107.088 0.882 RESID 166 (G): C 176.470 176.470 175.572 0.898 RESID 166 (G): CA 46.410 46.410 46.954 -0.544 RESID 166 (G): H 7.590 7.590 7.674 -0.084 RESID 167 (Y): N 121.270 121.270 122.390 -1.120 RESID 167 (Y): HA 4.190 4.190 4.199 -0.009 RESID 167 (Y): C 176.470 176.470 176.169 0.301 RESID 167 (Y): CA 57.130 57.130 60.649 -3.519 RESID 167 (Y): CB 35.950 35.950 38.397 -2.447 RESID 167 (Y): H 7.350 7.350 7.593 -0.243 RESID 168 (K): N 116.520 116.520 115.433 1.087 RESID 168 (K): HA 3.820 3.820 4.094 -0.274 RESID 168 (K): C 177.810 177.810 177.568 0.242 RESID 168 (K): CA 59.390 59.390 58.169 1.220 RESID 168 (K): CB 31.580 31.580 32.436 -0.856 RESID 168 (K): H 7.460 7.460 7.987 -0.527 RESID 169 (Q): N 113.750 113.750 116.202 -2.452 RESID 169 (Q): HA 4.220 4.220 4.163 0.057 RESID 169 (Q): C 175.840 175.840 177.512 -1.672 RESID 169 (Q): CA 56.230 56.230 58.130 -1.900 RESID 169 (Q): CB 29.290 29.290 29.331 -0.041 RESID 169 (Q): H 7.220 7.220 7.664 -0.444 RESID 170 (N): N 114.130 114.130 115.930 -1.800 RESID 170 (N): HA 5.050 5.050 5.017 0.033 RESID 170 (N): C 172.200 172.200 173.483 -1.283 RESID 170 (N): CA 50.780 50.780 53.004 -2.224 RESID 170 (N): CB 38.380 38.380 39.882 -1.502 RESID 170 (N): H 7.580 7.580 7.673 -0.093 RESID 171 (P): HA 4.130 4.130 4.706 -0.576 RESID 171 (P): CA 64.800 64.800 62.141 2.659 RESID 171 (P): CB 31.360 31.360 31.837 -0.477 RESID 172 (Q): N 115.570 115.570 123.321 -7.751 RESID 172 (Q): HA 3.770 3.770 3.805 -0.035 RESID 172 (Q): C 177.360 177.360 177.549 -0.189 RESID 172 (Q): CA 57.950 57.950 57.708 0.242 RESID 172 (Q): CB 27.050 27.050 27.833 -0.783 RESID 172 (Q): H 8.160 8.160 8.615 -0.455 RESID 173 (A): N 121.420 121.420 121.749 -0.329 RESID 173 (A): HA 4.050 4.050 4.175 -0.125 RESID 173 (A): C 178.090 178.090 179.543 -1.453 RESID 173 (A): CA 53.490 53.490 54.290 -0.800 RESID 173 (A): CB 18.450 18.450 17.577 0.873 RESID 173 (A): H 7.470 7.470 8.338 -0.868 RESID 174 (I): N 118.050 118.050 118.521 -0.471 RESID 174 (I): HA 3.180 3.180 3.987 -0.807 RESID 174 (I): C 176.250 176.250 177.919 -1.669 RESID 174 (I): CA 64.030 64.030 64.055 -0.025 RESID 174 (I): CB 37.280 37.280 37.136 0.144 RESID 174 (I): H 7.150 7.150 7.332 -0.182 RESID 175 (G): N 105.390 105.390 106.704 -1.314 RESID 175 (G): C 174.220 174.220 175.769 -1.549 RESID 175 (G): CA 46.700 46.700 47.099 -0.399 RESID 175 (G): H 7.550 7.550 7.850 -0.300 RESID 176 (Q): N 116.230 116.230 118.168 -1.938 RESID 176 (Q): HA 4.210 4.210 4.736 -0.526 RESID 176 (Q): C 178.120 178.120 177.547 0.573 RESID 176 (Q): CA 57.320 57.320 57.544 -0.224 RESID 176 (Q): CB 28.630 28.630 29.197 -0.567 RESID 176 (Q): H 7.390 7.390 7.740 -0.350 RESID 177 (D): N 120.000 120.000 120.834 -0.834 RESID 177 (D): HA 4.420 4.420 4.748 -0.328 RESID 177 (D): C 177.950 177.950 178.040 -0.090 RESID 177 (D): CA 55.840 55.840 55.781 0.060 RESID 177 (D): CB 40.310 40.310 41.331 -1.021 RESID 177 (D): H 7.870 7.870 7.853 0.017 RESID 178 (L): N 120.010 120.010 120.112 -0.102 RESID 178 (L): HA 3.650 3.650 3.949 -0.299 RESID 178 (L): C 175.810 175.810 178.147 -2.337 RESID 178 (L): CA 57.620 57.620 57.709 -0.089 RESID 178 (L): CB 41.880 41.880 41.572 0.308 RESID 178 (L): H 7.860 7.860 7.722 0.138 RESID 179 (F): N 110.580 110.580 113.501 -2.921 RESID 179 (F): HA 4.230 4.230 4.332 -0.102 RESID 179 (F): C 176.370 176.370 177.936 -1.566 RESID 179 (F): CA 58.730 58.730 60.480 -1.750 RESID 179 (F): CB 38.720 38.720 38.902 -0.182 RESID 179 (F): H 7.210 7.210 8.177 -0.967 RESID 180 (T): N 108.190 108.190 110.343 -2.153 RESID 180 (T): HA 4.300 4.300 4.275 0.025 RESID 180 (T): C 174.400 174.400 175.462 -1.062 RESID 180 (T): CA 62.020 62.020 62.455 -0.434 RESID 180 (T): CB 69.730 69.730 69.959 -0.229 RESID 180 (T): H 7.550 7.550 7.846 -0.296 RESID 181 (D): N 120.060 120.060 123.196 -3.136 RESID 181 (D): HA 5.020 5.020 5.137 -0.117 RESID 181 (D): C 174.120 174.120 174.810 -0.690 RESID 181 (D): CA 50.560 50.560 51.013 -0.452 RESID 181 (D): CB 41.190 41.190 42.725 -1.535 RESID 181 (D): H 7.480 7.480 8.093 -0.613 RESID 182 (P): HA 4.320 4.320 4.343 -0.023 RESID 182 (P): CA 64.280 64.280 64.605 -0.325 RESID 182 (P): CB 31.980 31.980 32.527 -0.547 RESID 183 (R): N 117.660 117.660 117.806 -0.146 RESID 183 (R): HA 3.960 3.960 4.056 -0.096 RESID 183 (R): C 179.030 179.030 178.535 0.495 RESID 183 (R): CA 59.000 59.000 58.909 0.091 RESID 183 (R): CB 29.750 29.750 29.461 0.289 RESID 183 (R): H 7.920 7.920 7.873 0.047 RESID 184 (L): N 115.670 115.670 119.351 -3.681 RESID 184 (L): HA 3.850 3.850 3.966 -0.116 RESID 184 (L): C 178.770 178.770 179.063 -0.293 RESID 184 (L): CA 57.110 57.110 57.758 -0.648 RESID 184 (L): CB 41.310 41.310 41.598 -0.288 RESID 184 (L): H 7.750 7.750 8.184 -0.434 RESID 185 (M): N 118.570 118.570 116.166 2.404 RESID 185 (M): HA 4.060 4.060 4.111 -0.051 RESID 185 (M): C 177.540 177.540 178.265 -0.725 RESID 185 (M): CA 58.090 58.090 59.267 -1.177 RESID 185 (M): CB 31.270 31.270 32.096 -0.827 RESID 185 (M): H 7.590 7.590 7.674 -0.084 RESID 186 (T): N 116.390 116.390 117.364 -0.974 RESID 186 (T): HA 3.680 3.680 3.992 -0.312 RESID 186 (T): C 177.440 177.440 176.693 0.747 RESID 186 (T): CA 66.940 66.940 66.574 0.366 RESID 186 (T): CB 68.030 68.030 68.254 -0.225 RESID 186 (T): H 7.180 7.180 7.765 -0.585 RESID 187 (I): N 123.840 123.840 122.442 1.398 RESID 187 (I): HA 3.290 3.290 3.724 -0.434 RESID 187 (I): C 176.660 176.660 178.402 -1.742 RESID 187 (I): CA 65.850 65.850 65.329 0.521 RESID 187 (I): CB 37.640 37.640 37.725 -0.085 RESID 187 (I): H 8.010 8.010 7.812 0.198 RESID 188 (M): N 118.210 118.210 118.276 -0.066 RESID 188 (M): HA 3.910 3.910 3.989 -0.079 RESID 188 (M): C 177.540 177.540 178.472 -0.932 RESID 188 (M): CA 58.530 58.530 58.867 -0.337 RESID 188 (M): CB 31.200 31.200 31.654 -0.454 RESID 188 (M): H 8.560 8.560 7.609 0.951 RESID 189 (A): N 119.850 119.850 122.087 -2.237 RESID 189 (A): HA 3.730 3.730 3.895 -0.165 RESID 189 (A): C 179.550 179.550 179.511 0.039 RESID 189 (A): CA 55.470 55.470 55.729 -0.259 RESID 189 (A): CB 17.640 17.640 18.136 -0.496 RESID 189 (A): H 8.210 8.210 8.139 0.071 RESID 190 (T): N 114.570 114.570 113.897 0.673 RESID 190 (T): HA 3.790 3.790 3.944 -0.154 RESID 190 (T): C 177.640 177.640 176.809 0.831 RESID 190 (T): CA 66.690 66.690 65.844 0.846 RESID 190 (T): CB 68.310 68.310 68.220 0.090 RESID 190 (T): H 7.740 7.740 7.640 0.100 RESID 191 (L): N 122.410 122.410 122.755 -0.345 RESID 191 (L): HA 3.930 3.930 3.955 -0.025 RESID 191 (L): C 178.470 178.470 179.761 -1.291 RESID 191 (L): CA 57.120 57.120 58.223 -1.103 RESID 191 (L): CB 41.830 41.830 41.641 0.189 RESID 191 (L): H 8.180 8.180 7.681 0.499 RESID 192 (M): N 115.320 115.320 117.049 -1.729 RESID 192 (M): HA 4.090 4.090 4.331 -0.241 RESID 192 (M): C 176.090 176.090 178.121 -2.031 RESID 192 (M): CA 56.390 56.390 56.822 -0.432 RESID 192 (M): CB 33.770 33.770 31.589 2.181 RESID 192 (M): H 7.880 7.880 8.717 -0.837 RESID 193 (G): N 107.490 107.490 105.422 2.068 RESID 193 (G): C 174.390 174.390 174.591 -0.201 RESID 193 (G): CA 45.880 45.880 44.553 1.327 RESID 193 (G): H 7.580 7.580 8.299 -0.719 RESID 194 (V): N 118.520 118.520 117.152 1.368 RESID 194 (V): HA 3.940 3.940 3.595 0.345 RESID 194 (V): C 174.760 174.760 174.817 -0.057 RESID 194 (V): CA 61.510 61.510 63.668 -2.158 RESID 194 (V): CB 32.670 32.670 29.924 2.746 RESID 194 (V): H 7.840 7.840 7.524 0.316 RESID 195 (D): N 124.550 124.550 116.465 8.085 RESID 195 (D): HA 4.430 4.430 4.343 0.087 RESID 195 (D): C 175.140 175.140 176.219 -1.079 RESID 195 (D): CA 53.760 53.760 56.014 -2.254 RESID 195 (D): CB 40.920 40.920 39.754 1.166 RESID 195 (D): H 8.400 8.400 8.199 0.201 RESID 196 (L): N 123.930 123.930 118.140 5.790 RESID 196 (L): HA 4.200 4.200 4.169 0.031 RESID 196 (L): C 175.950 175.950 178.084 -2.134 RESID 196 (L): CA 54.380 54.380 56.727 -2.346 RESID 196 (L): CB 41.610 41.610 42.283 -0.673 RESID 196 (L): H 8.160 8.160 7.586 0.574 N HA C CA CB H RESID 129 (D): 0.365 0.220 1.013 -1.283 0.512 -0.083 RESID 130 (L): 2.523 -0.353 0.742 1.389 -1.984 -0.039 RESID 131 (G): -0.294 ----- 1.291 -0.568 ----- -0.146 RESID 132 (L): 4.201 -0.595 0.420 3.698 -2.233 0.748 RESID 133 (T): -2.074 -0.181 0.396 -0.075 -0.689 -0.682 RESID 134 (Q): -1.728 0.061 -0.137 -0.657 -0.078 -0.451 RESID 135 (L): 1.394 -0.123 -1.013 0.167 -0.086 0.339 RESID 136 (F): -1.120 -0.153 -2.259 0.892 0.789 0.818 RESID 137 (A): -1.979 -0.005 -1.063 -0.868 -0.319 -0.934 RESID 138 (D): -0.746 -0.140 1.693 -1.511 1.145 -0.624 RESID 139 (P): ----- -0.123 ----- 1.401 -0.556 ----- RESID 140 (N): -1.479 0.363 -2.075 -1.657 1.334 0.010 RESID 141 (L): -2.033 -0.782 -0.540 3.460 0.052 -1.286 RESID 142 (I): -5.046 -0.198 0.627 -2.291 -2.965 -0.354 RESID 143 (E): -0.121 -0.269 0.374 -0.706 -0.527 -0.731 RESID 144 (N): -0.550 -0.198 1.328 -0.265 -1.176 0.554 RESID 145 (L): 2.237 0.012 1.970 -0.556 0.309 0.418 RESID 146 (K): 1.236 -0.408 -0.940 0.580 0.014 0.540 RESID 147 (K): -1.853 -0.140 -2.329 -2.023 0.127 -0.482 RESID 148 (N): 6.422 -0.148 0.369 -1.937 -0.084 -0.943 RESID 149 (P): ----- -0.383 ----- 2.651 -1.947 ----- RESID 150 (K): -5.228 0.076 -0.390 -1.761 0.601 -0.283 RESID 151 (T): -5.630 0.335 -0.158 -3.596 1.179 -0.645 RESID 152 (S): 3.178 -0.379 1.470 1.061 -0.257 0.329 RESID 153 (E): -2.547 -0.093 1.313 -0.461 -0.804 0.413 RESID 154 (M): 2.062 -0.130 -0.789 -0.272 -1.309 0.313 RESID 155 (M): -1.936 0.088 -2.543 -3.342 -1.627 -0.154 RESID 156 (K): 0.589 -0.289 -1.189 -0.480 -0.868 -0.415 RESID 157 (D): 1.363 -0.097 0.403 -3.872 0.031 -0.412 RESID 158 (P): ----- -0.354 ----- 1.163 -0.541 ----- RESID 159 (Q): -4.881 -0.066 0.952 0.341 -0.338 -0.679 RESID 160 (L): 3.278 -0.071 -0.060 0.007 -0.869 -0.787 RESID 161 (V): -0.991 -0.351 -0.770 0.685 -0.097 0.015 RESID 162 (A): -3.889 -0.138 1.072 -0.631 -0.621 -0.189 RESID 163 (K): 1.396 -0.409 -1.414 0.080 -0.349 -0.058 RESID 164 (L): -1.943 -0.314 0.445 -0.291 -0.079 -0.544 RESID 165 (I): -1.275 -0.058 1.268 -1.169 -0.202 0.046 RESID 166 (G): 0.882 ----- 0.898 -0.544 ----- -0.084 RESID 167 (Y): -1.120 -0.009 0.301 -3.519 -2.447 -0.243 RESID 168 (K): 1.087 -0.274 0.242 1.220 -0.856 -0.527 RESID 169 (Q): -2.452 0.057 -1.672 -1.900 -0.041 -0.444 RESID 170 (N): -1.800 0.033 -1.283 -2.224 -1.502 -0.093 RESID 171 (P): ----- -0.576 ----- 2.659 -0.477 ----- RESID 172 (Q): -7.751 -0.035 -0.189 0.242 -0.783 -0.455 RESID 173 (A): -0.329 -0.125 -1.453 -0.800 0.873 -0.868 RESID 174 (I): -0.471 -0.807 -1.669 -0.025 0.144 -0.182 RESID 175 (G): -1.314 ----- -1.549 -0.399 ----- -0.300 RESID 176 (Q): -1.938 -0.526 0.573 -0.224 -0.567 -0.350 RESID 177 (D): -0.834 -0.328 -0.090 0.060 -1.021 0.017 RESID 178 (L): -0.102 -0.299 -2.337 -0.089 0.308 0.138 RESID 179 (F): -2.921 -0.102 -1.566 -1.750 -0.182 -0.967 RESID 180 (T): -2.153 0.025 -1.062 -0.434 -0.229 -0.296 RESID 181 (D): -3.136 -0.117 -0.690 -0.452 -1.535 -0.613 RESID 182 (P): ----- -0.023 ----- -0.325 -0.547 ----- RESID 183 (R): -0.146 -0.096 0.495 0.091 0.289 0.047 RESID 184 (L): -3.681 -0.116 -0.293 -0.648 -0.288 -0.434 RESID 185 (M): 2.404 -0.051 -0.725 -1.177 -0.827 -0.084 RESID 186 (T): -0.974 -0.312 0.747 0.366 -0.225 -0.585 RESID 187 (I): 1.398 -0.434 -1.742 0.521 -0.085 0.198 RESID 188 (M): -0.066 -0.079 -0.932 -0.337 -0.454 0.951 RESID 189 (A): -2.237 -0.165 0.039 -0.259 -0.496 0.071 RESID 190 (T): 0.673 -0.154 0.831 0.846 0.090 0.100 RESID 191 (L): -0.345 -0.025 -1.291 -1.103 0.189 0.499 RESID 192 (M): -1.729 -0.241 -2.031 -0.432 2.181 -0.837 RESID 193 (G): 2.068 ----- -0.201 1.327 ----- -0.719 RESID 194 (V): 1.368 0.345 -0.057 -2.158 2.746 0.316 RESID 195 (D): 8.085 0.087 -1.079 -2.254 1.166 0.201 RESID 196 (L): 5.790 0.031 -2.134 -2.346 -0.673 0.574 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 63 Average Difference: 0.458 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 73 Average Difference: 0.154 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 63 Average Difference: 0.324 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 69 Average Difference: 0.423 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 65 Average Difference: 0.307 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: 0.180 +/- 0.487 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.624 -0.404 RESID 128 (P): CA 63.320 63.320 62.808 0.512 RESID 128 (P): CB 31.680 31.680 32.204 -0.524 RESID 129 (D): N 119.320 119.320 120.349 -1.029 RESID 129 (D): HA 4.400 4.400 4.590 -0.190 RESID 129 (D): C 176.120 176.120 175.650 0.470 RESID 129 (D): CA 54.050 54.050 54.379 -0.329 RESID 129 (D): CB 40.770 40.770 41.347 -0.577 RESID 129 (D): H 8.310 8.310 8.425 -0.115 RESID 130 (L): N 122.280 122.280 118.988 3.292 RESID 130 (L): HA 4.130 4.130 4.486 -0.356 RESID 130 (L): C 177.280 177.280 176.281 0.999 RESID 130 (L): CA 55.350 55.350 53.997 1.353 RESID 130 (L): CB 41.490 41.490 45.611 -4.121 RESID 130 (L): H 8.080 8.080 8.097 -0.017 RESID 131 (G): N 107.830 107.830 107.765 0.065 RESID 131 (G): C 175.120 175.120 173.183 1.937 RESID 131 (G): CA 45.300 45.300 45.516 -0.216 RESID 131 (G): H 8.180 8.180 8.330 -0.150 RESID 132 (L): N 121.080 121.080 116.211 4.869 RESID 132 (L): HA 3.870 3.870 4.494 -0.624 RESID 132 (L): C 178.000 178.000 177.728 0.272 RESID 132 (L): CA 57.180 57.180 53.668 3.512 RESID 132 (L): CB 41.870 41.870 44.341 -2.471 RESID 132 (L): H 8.150 8.150 7.442 0.708 RESID 133 (T): N 111.580 111.580 113.534 -1.954 RESID 133 (T): HA 3.730 3.730 3.994 -0.264 RESID 133 (T): C 176.530 176.530 176.108 0.422 RESID 133 (T): CA 65.940 65.940 66.254 -0.314 RESID 133 (T): CB 68.130 68.130 68.841 -0.711 RESID 133 (T): H 7.970 7.970 8.703 -0.733 RESID 134 (Q): N 119.490 119.490 120.997 -1.507 RESID 134 (Q): HA 3.990 3.990 3.891 0.099 RESID 134 (Q): C 178.190 178.190 178.100 0.090 RESID 134 (Q): CA 57.930 57.930 58.669 -0.739 RESID 134 (Q): CB 27.850 27.850 28.089 -0.239 RESID 134 (Q): H 7.890 7.890 8.353 -0.463 RESID 135 (L): N 120.170 120.170 119.329 0.841 RESID 135 (L): HA 3.820 3.820 3.914 -0.094 RESID 135 (L): C 177.810 177.810 178.846 -1.036 RESID 135 (L): CA 57.470 57.470 57.385 0.085 RESID 135 (L): CB 41.640 41.640 41.659 -0.019 RESID 135 (L): H 7.600 7.600 7.308 0.292 RESID 136 (F): N 111.950 111.950 113.798 -1.848 RESID 136 (F): HA 4.380 4.380 4.472 -0.092 RESID 136 (F): C 174.990 174.990 177.455 -2.465 RESID 136 (F): CA 58.450 58.450 57.708 0.742 RESID 136 (F): CB 38.570 38.570 37.285 1.285 RESID 136 (F): H 7.410 7.410 6.723 0.687 RESID 137 (A): N 120.230 120.230 122.239 -2.009 RESID 137 (A): HA 4.130 4.130 4.066 0.064 RESID 137 (A): C 177.090 177.090 178.272 -1.182 RESID 137 (A): CA 52.580 52.580 53.576 -0.996 RESID 137 (A): CB 18.660 18.660 18.756 -0.096 RESID 137 (A): H 7.330 7.330 8.488 -1.158 RESID 138 (D): N 119.830 119.830 120.545 -0.715 RESID 138 (D): HA 4.510 4.510 4.719 -0.209 RESID 138 (D): C 176.370 176.370 174.865 1.505 RESID 138 (D): CA 51.960 51.960 52.779 -0.819 RESID 138 (D): CB 41.990 41.990 41.573 0.417 RESID 138 (D): H 6.980 6.980 7.652 -0.672 RESID 139 (P): HA 4.260 4.260 4.370 -0.111 RESID 139 (P): CA 64.350 64.350 62.876 1.474 RESID 139 (P): CB 31.760 31.760 32.378 -0.618 RESID 140 (N): N 116.840 116.840 117.410 -0.570 RESID 140 (N): HA 4.840 4.840 4.485 0.355 RESID 140 (N): C 173.840 173.840 175.303 -1.463 RESID 140 (N): CA 52.380 52.380 54.189 -1.809 RESID 140 (N): CB 38.330 38.330 36.986 1.344 RESID 140 (N): H 8.670 8.670 8.685 -0.016 RESID 141 (L): N 120.290 120.290 120.194 0.096 RESID 141 (L): HA 3.790 3.790 4.534 -0.744 RESID 141 (L): C 177.120 177.120 177.519 -0.399 RESID 141 (L): CA 59.280 59.280 55.524 3.756 RESID 141 (L): CB 42.980 42.980 43.163 -0.183 RESID 141 (L): H 7.200 7.200 8.381 -1.181 RESID 142 (I): N 115.290 115.290 120.303 -5.013 RESID 142 (I): HA 3.480 3.480 3.721 -0.241 RESID 142 (I): C 177.990 177.990 177.521 0.469 RESID 142 (I): CA 62.690 62.690 65.429 -2.739 RESID 142 (I): CB 34.620 34.620 37.642 -3.022 RESID 142 (I): H 7.940 7.940 8.308 -0.368 RESID 143 (E): N 119.600 119.600 118.986 0.614 RESID 143 (E): HA 3.700 3.700 3.990 -0.290 RESID 143 (E): C 179.170 179.170 178.738 0.432 RESID 143 (E): CA 59.360 59.360 60.096 -0.737 RESID 143 (E): CB 28.520 28.520 29.221 -0.701 RESID 143 (E): H 7.970 7.970 8.547 -0.577 RESID 144 (N): N 117.170 117.170 117.785 -0.615 RESID 144 (N): HA 4.270 4.270 4.449 -0.179 RESID 144 (N): C 179.120 179.120 177.798 1.322 RESID 144 (N): CA 55.490 55.490 55.637 -0.147 RESID 144 (N): CB 36.550 36.550 37.795 -1.245 RESID 144 (N): H 8.450 8.450 8.383 0.067 RESID 145 (L): N 121.060 121.060 119.051 2.009 RESID 145 (L): HA 4.020 4.020 4.026 -0.006 RESID 145 (L): C 180.260 180.260 178.132 2.128 RESID 145 (L): CA 56.620 56.620 57.025 -0.405 RESID 145 (L): CB 41.780 41.780 41.535 0.245 RESID 145 (L): H 7.990 7.990 7.509 0.481 RESID 146 (K): N 118.960 118.960 117.152 1.808 RESID 146 (K): HA 3.610 3.610 3.988 -0.378 RESID 146 (K): C 177.390 177.390 178.090 -0.700 RESID 146 (K): CA 59.640 59.640 59.134 0.506 RESID 146 (K): CB 32.450 32.450 32.354 0.096 RESID 146 (K): H 8.250 8.250 7.858 0.392 RESID 147 (K): N 114.720 114.720 116.870 -2.150 RESID 147 (K): HA 4.110 4.110 4.272 -0.162 RESID 147 (K): C 175.880 175.880 178.032 -2.152 RESID 147 (K): CA 56.210 56.210 58.049 -1.839 RESID 147 (K): CB 33.000 33.000 32.666 0.334 RESID 147 (K): H 7.130 7.130 7.638 -0.508 RESID 148 (N): N 122.180 122.180 115.466 6.714 RESID 148 (N): HA 4.740 4.740 4.915 -0.175 RESID 148 (N): C 174.000 174.000 173.520 0.480 RESID 148 (N): CA 50.970 50.970 52.709 -1.739 RESID 148 (N): CB 38.670 38.670 38.955 -0.285 RESID 148 (N): H 6.930 6.930 7.896 -0.966 RESID 149 (P): HA 4.300 4.300 4.697 -0.397 RESID 149 (P): CA 64.610 64.610 61.988 2.622 RESID 149 (P): CB 32.000 32.000 34.133 -2.133 RESID 150 (K): N 116.060 116.060 121.269 -5.209 RESID 150 (K): HA 4.070 4.070 3.977 0.093 RESID 150 (K): C 178.240 178.240 178.595 -0.355 RESID 150 (K): CA 57.950 57.950 59.748 -1.798 RESID 150 (K): CB 32.590 32.590 31.956 0.634 RESID 150 (K): H 8.520 8.520 8.804 -0.284 RESID 151 (T): N 105.190 105.190 110.545 -5.355 RESID 151 (T): HA 4.390 4.390 4.063 0.327 RESID 151 (T): C 176.090 176.090 176.197 -0.107 RESID 151 (T): CA 61.400 61.400 64.836 -3.436 RESID 151 (T): CB 69.440 69.440 68.217 1.223 RESID 151 (T): H 7.490 7.490 8.103 -0.613 RESID 152 (S): N 119.700 119.700 116.488 3.212 RESID 152 (S): HA 3.770 3.770 4.147 -0.377 RESID 152 (S): C 177.470 177.470 176.064 1.406 RESID 152 (S): CA 62.450 62.450 61.324 1.126 RESID 152 (S): CB 62.520 62.520 62.764 -0.244 RESID 152 (S): H 8.190 8.190 7.956 0.234 RESID 153 (E): N 119.870 119.870 122.937 -3.067 RESID 153 (E): HA 3.890 3.890 3.957 -0.067 RESID 153 (E): C 180.040 180.040 178.729 1.311 RESID 153 (E): CA 58.700 58.700 59.467 -0.767 RESID 153 (E): CB 28.590 28.590 29.451 -0.861 RESID 153 (E): H 8.350 8.350 7.918 0.432 RESID 154 (M): N 119.430 119.430 117.079 2.351 RESID 154 (M): HA 4.040 4.040 4.155 -0.115 RESID 154 (M): C 177.110 177.110 178.075 -0.965 RESID 154 (M): CA 58.510 58.510 58.775 -0.265 RESID 154 (M): CB 31.430 31.430 32.767 -1.337 RESID 154 (M): H 7.850 7.850 7.585 0.265 RESID 155 (M): N 112.640 112.640 114.179 -1.539 RESID 155 (M): HA 4.340 4.340 4.254 0.086 RESID 155 (M): C 175.530 175.530 177.833 -2.303 RESID 155 (M): CA 53.790 53.790 57.177 -3.387 RESID 155 (M): CB 30.380 30.380 32.016 -1.636 RESID 155 (M): H 7.200 7.200 7.379 -0.179 RESID 156 (K): N 117.050 117.050 116.725 0.325 RESID 156 (K): HA 3.960 3.960 4.272 -0.312 RESID 156 (K): C 176.120 176.120 177.141 -1.021 RESID 156 (K): CA 57.090 57.090 57.326 -0.236 RESID 156 (K): CB 31.960 31.960 32.978 -1.018 RESID 156 (K): H 7.130 7.130 7.664 -0.534 RESID 157 (D): N 119.810 119.810 118.585 1.225 RESID 157 (D): HA 4.860 4.860 4.975 -0.115 RESID 157 (D): C 174.890 174.890 174.537 0.353 RESID 157 (D): CA 50.520 50.520 54.501 -3.981 RESID 157 (D): CB 41.010 41.010 40.850 0.160 RESID 157 (D): H 7.340 7.340 7.732 -0.392 RESID 158 (P): HA 4.130 4.130 4.461 -0.331 RESID 158 (P): CA 64.270 64.270 62.987 1.282 RESID 158 (P): CB 31.770 31.770 32.369 -0.599 RESID 159 (Q): N 117.760 117.760 120.256 -2.496 RESID 159 (Q): HA 4.000 4.000 4.040 -0.040 RESID 159 (Q): C 178.740 178.740 177.941 0.799 RESID 159 (Q): CA 58.220 58.220 58.038 0.182 RESID 159 (Q): CB 27.870 27.870 28.079 -0.209 RESID 159 (Q): H 8.150 8.150 8.771 -0.621 RESID 160 (L): N 123.300 123.300 120.028 3.272 RESID 160 (L): HA 3.970 3.970 4.011 -0.041 RESID 160 (L): C 177.980 177.980 178.150 -0.170 RESID 160 (L): CA 57.050 57.050 57.264 -0.214 RESID 160 (L): CB 40.760 40.760 41.670 -0.910 RESID 160 (L): H 7.110 7.110 7.983 -0.873 RESID 161 (V): N 118.390 118.390 119.416 -1.026 RESID 161 (V): HA 3.110 3.110 3.490 -0.380 RESID 161 (V): C 176.840 176.840 177.648 -0.808 RESID 161 (V): CA 67.700 67.700 66.992 0.708 RESID 161 (V): CB 31.260 31.260 31.320 -0.060 RESID 161 (V): H 7.430 7.430 7.410 0.020 RESID 162 (A): N 117.600 117.600 121.233 -3.633 RESID 162 (A): HA 3.810 3.810 3.944 -0.134 RESID 162 (A): C 180.620 180.620 179.620 1.000 RESID 162 (A): CA 54.720 54.720 55.335 -0.615 RESID 162 (A): CB 17.490 17.490 18.102 -0.612 RESID 162 (A): H 7.500 7.500 7.775 -0.275 RESID 163 (K): N 119.880 119.880 118.504 1.376 RESID 163 (K): HA 3.570 3.570 3.987 -0.417 RESID 163 (K): C 177.800 177.800 179.124 -1.324 RESID 163 (K): CA 58.880 58.880 58.933 -0.053 RESID 163 (K): CB 31.610 31.610 32.038 -0.428 RESID 163 (K): H 7.350 7.350 7.407 -0.057 RESID 164 (L): N 118.020 118.020 120.010 -1.990 RESID 164 (L): HA 3.670 3.670 4.066 -0.396 RESID 164 (L): C 179.380 179.380 179.214 0.166 RESID 164 (L): CA 57.340 57.340 57.755 -0.415 RESID 164 (L): CB 41.660 41.660 41.701 -0.041 RESID 164 (L): H 7.660 7.660 8.167 -0.507 RESID 165 (I): N 118.070 118.070 118.353 -0.283 RESID 165 (I): HA 3.510 3.510 3.641 -0.131 RESID 165 (I): C 179.570 179.570 178.223 1.347 RESID 165 (I): CA 64.450 64.450 65.549 -1.099 RESID 165 (I): CB 37.310 37.310 37.455 -0.145 RESID 165 (I): H 8.030 8.030 8.026 0.004 RESID 166 (G): N 107.970 107.970 107.932 0.038 RESID 166 (G): C 176.470 176.470 175.716 0.754 RESID 166 (G): CA 46.410 46.410 46.968 -0.558 RESID 166 (G): H 7.590 7.590 7.625 -0.035 RESID 167 (Y): N 121.270 121.270 122.367 -1.097 RESID 167 (Y): HA 4.190 4.190 4.210 -0.020 RESID 167 (Y): C 176.470 176.470 176.245 0.225 RESID 167 (Y): CA 57.130 57.130 60.441 -3.311 RESID 167 (Y): CB 35.950 35.950 38.234 -2.284 RESID 167 (Y): H 7.350 7.350 7.872 -0.522 RESID 168 (K): N 116.520 116.520 116.089 0.431 RESID 168 (K): HA 3.820 3.820 4.052 -0.232 RESID 168 (K): C 177.810 177.810 177.935 -0.125 RESID 168 (K): CA 59.390 59.390 58.424 0.966 RESID 168 (K): CB 31.580 31.580 32.748 -1.167 RESID 168 (K): H 7.460 7.460 8.283 -0.823 RESID 169 (Q): N 113.750 113.750 116.012 -2.262 RESID 169 (Q): HA 4.220 4.220 4.154 0.066 RESID 169 (Q): C 175.840 175.840 177.358 -1.518 RESID 169 (Q): CA 56.230 56.230 58.147 -1.917 RESID 169 (Q): CB 29.290 29.290 29.383 -0.093 RESID 169 (Q): H 7.220 7.220 7.619 -0.399 RESID 170 (N): N 114.130 114.130 116.057 -1.927 RESID 170 (N): HA 5.050 5.050 4.937 0.113 RESID 170 (N): C 172.200 172.200 173.578 -1.378 RESID 170 (N): CA 50.780 50.780 53.696 -2.916 RESID 170 (N): CB 38.380 38.380 39.664 -1.284 RESID 170 (N): H 7.580 7.580 7.653 -0.073 RESID 171 (P): HA 4.130 4.130 4.671 -0.541 RESID 171 (P): CA 64.800 64.800 62.090 2.710 RESID 171 (P): CB 31.360 31.360 31.960 -0.600 RESID 172 (Q): N 115.570 115.570 122.979 -7.409 RESID 172 (Q): HA 3.770 3.770 3.774 -0.004 RESID 172 (Q): C 177.360 177.360 177.603 -0.243 RESID 172 (Q): CA 57.950 57.950 58.159 -0.209 RESID 172 (Q): CB 27.050 27.050 27.892 -0.842 RESID 172 (Q): H 8.160 8.160 8.703 -0.543 RESID 173 (A): N 121.420 121.420 121.601 -0.181 RESID 173 (A): HA 4.050 4.050 4.169 -0.119 RESID 173 (A): C 178.090 178.090 179.466 -1.376 RESID 173 (A): CA 53.490 53.490 54.324 -0.834 RESID 173 (A): CB 18.450 18.450 17.638 0.812 RESID 173 (A): H 7.470 7.470 8.269 -0.799 RESID 174 (I): N 118.050 118.050 118.679 -0.629 RESID 174 (I): HA 3.180 3.180 3.886 -0.706 RESID 174 (I): C 176.250 176.250 177.873 -1.623 RESID 174 (I): CA 64.030 64.030 64.052 -0.022 RESID 174 (I): CB 37.280 37.280 37.095 0.185 RESID 174 (I): H 7.150 7.150 7.341 -0.191 RESID 175 (G): N 105.390 105.390 106.646 -1.256 RESID 175 (G): C 174.220 174.220 176.010 -1.790 RESID 175 (G): CA 46.700 46.700 47.038 -0.338 RESID 175 (G): H 7.550 7.550 7.789 -0.239 RESID 176 (Q): N 116.230 116.230 118.615 -2.385 RESID 176 (Q): HA 4.210 4.210 4.566 -0.356 RESID 176 (Q): C 178.120 178.120 178.266 -0.146 RESID 176 (Q): CA 57.320 57.320 57.966 -0.646 RESID 176 (Q): CB 28.630 28.630 29.196 -0.566 RESID 176 (Q): H 7.390 7.390 7.995 -0.605 RESID 177 (D): N 120.000 120.000 121.022 -1.022 RESID 177 (D): HA 4.420 4.420 4.642 -0.222 RESID 177 (D): C 177.950 177.950 178.323 -0.373 RESID 177 (D): CA 55.840 55.840 56.016 -0.175 RESID 177 (D): CB 40.310 40.310 40.854 -0.544 RESID 177 (D): H 7.870 7.870 7.911 -0.041 RESID 178 (L): N 120.010 120.010 120.416 -0.406 RESID 178 (L): HA 3.650 3.650 3.992 -0.342 RESID 178 (L): C 175.810 175.810 178.275 -2.465 RESID 178 (L): CA 57.620 57.620 57.815 -0.195 RESID 178 (L): CB 41.880 41.880 41.709 0.171 RESID 178 (L): H 7.860 7.860 7.616 0.244 RESID 179 (F): N 110.580 110.580 113.881 -3.301 RESID 179 (F): HA 4.230 4.230 4.333 -0.103 RESID 179 (F): C 176.370 176.370 178.058 -1.688 RESID 179 (F): CA 58.730 58.730 60.450 -1.720 RESID 179 (F): CB 38.720 38.720 38.826 -0.106 RESID 179 (F): H 7.210 7.210 7.977 -0.767 RESID 180 (T): N 108.190 108.190 108.099 0.091 RESID 180 (T): HA 4.300 4.300 4.328 -0.028 RESID 180 (T): C 174.400 174.400 174.670 -0.270 RESID 180 (T): CA 62.020 62.020 63.115 -1.095 RESID 180 (T): CB 69.730 69.730 69.661 0.069 RESID 180 (T): H 7.550 7.550 7.468 0.082 RESID 181 (D): N 120.060 120.060 122.645 -2.585 RESID 181 (D): HA 5.020 5.020 5.059 -0.039 RESID 181 (D): C 174.120 174.120 175.369 -1.249 RESID 181 (D): CA 50.560 50.560 50.616 -0.056 RESID 181 (D): CB 41.190 41.190 43.284 -2.094 RESID 181 (D): H 7.480 7.480 7.952 -0.472 RESID 182 (P): HA 4.320 4.320 4.329 -0.009 RESID 182 (P): CA 64.280 64.280 64.884 -0.604 RESID 182 (P): CB 31.980 31.980 32.631 -0.651 RESID 183 (R): N 117.660 117.660 118.372 -0.712 RESID 183 (R): HA 3.960 3.960 4.104 -0.144 RESID 183 (R): C 179.030 179.030 178.690 0.340 RESID 183 (R): CA 59.000 59.000 58.813 0.187 RESID 183 (R): CB 29.750 29.750 29.373 0.377 RESID 183 (R): H 7.920 7.920 7.999 -0.079 RESID 184 (L): N 115.670 115.670 119.436 -3.766 RESID 184 (L): HA 3.850 3.850 3.968 -0.118 RESID 184 (L): C 178.770 178.770 179.094 -0.324 RESID 184 (L): CA 57.110 57.110 57.707 -0.597 RESID 184 (L): CB 41.310 41.310 41.600 -0.290 RESID 184 (L): H 7.750 7.750 8.208 -0.458 RESID 185 (M): N 118.570 118.570 116.367 2.203 RESID 185 (M): HA 4.060 4.060 4.133 -0.073 RESID 185 (M): C 177.540 177.540 178.189 -0.649 RESID 185 (M): CA 58.090 58.090 59.319 -1.229 RESID 185 (M): CB 31.270 31.270 32.167 -0.897 RESID 185 (M): H 7.590 7.590 7.653 -0.063 RESID 186 (T): N 116.390 116.390 117.336 -0.946 RESID 186 (T): HA 3.680 3.680 4.004 -0.324 RESID 186 (T): C 177.440 177.440 176.712 0.728 RESID 186 (T): CA 66.940 66.940 66.369 0.571 RESID 186 (T): CB 68.030 68.030 68.130 -0.100 RESID 186 (T): H 7.180 7.180 7.799 -0.619 RESID 187 (I): N 123.840 123.840 122.096 1.744 RESID 187 (I): HA 3.290 3.290 3.768 -0.478 RESID 187 (I): C 176.660 176.660 178.240 -1.580 RESID 187 (I): CA 65.850 65.850 65.451 0.398 RESID 187 (I): CB 37.640 37.640 37.763 -0.123 RESID 187 (I): H 8.010 8.010 7.814 0.196 RESID 188 (M): N 118.210 118.210 118.269 -0.059 RESID 188 (M): HA 3.910 3.910 4.001 -0.091 RESID 188 (M): C 177.540 177.540 178.431 -0.891 RESID 188 (M): CA 58.530 58.530 58.898 -0.368 RESID 188 (M): CB 31.200 31.200 31.531 -0.331 RESID 188 (M): H 8.560 8.560 7.429 1.131 RESID 189 (A): N 119.850 119.850 122.440 -2.590 RESID 189 (A): HA 3.730 3.730 3.876 -0.146 RESID 189 (A): C 179.550 179.550 179.465 0.085 RESID 189 (A): CA 55.470 55.470 55.556 -0.085 RESID 189 (A): CB 17.640 17.640 18.145 -0.506 RESID 189 (A): H 8.210 8.210 8.227 -0.017 RESID 190 (T): N 114.570 114.570 113.831 0.739 RESID 190 (T): HA 3.790 3.790 3.991 -0.201 RESID 190 (T): C 177.640 177.640 176.666 0.974 RESID 190 (T): CA 66.690 66.690 65.623 1.067 RESID 190 (T): CB 68.310 68.310 68.163 0.147 RESID 190 (T): H 7.740 7.740 7.670 0.070 RESID 191 (L): N 122.410 122.410 122.593 -0.183 RESID 191 (L): HA 3.930 3.930 3.966 -0.036 RESID 191 (L): C 178.470 178.470 179.878 -1.408 RESID 191 (L): CA 57.120 57.120 58.102 -0.982 RESID 191 (L): CB 41.830 41.830 41.726 0.104 RESID 191 (L): H 8.180 8.180 7.669 0.511 RESID 192 (M): N 115.320 115.320 117.209 -1.889 RESID 192 (M): HA 4.090 4.090 4.304 -0.214 RESID 192 (M): C 176.090 176.090 178.288 -2.198 RESID 192 (M): CA 56.390 56.390 57.409 -1.019 RESID 192 (M): CB 33.770 33.770 31.878 1.893 RESID 192 (M): H 7.880 7.880 8.497 -0.617 RESID 193 (G): N 107.490 107.490 105.125 2.365 RESID 193 (G): C 174.390 174.390 174.624 -0.234 RESID 193 (G): CA 45.880 45.880 44.857 1.023 RESID 193 (G): H 7.580 7.580 8.064 -0.484 RESID 194 (V): N 118.520 118.520 116.567 1.953 RESID 194 (V): HA 3.940 3.940 3.563 0.377 RESID 194 (V): C 174.760 174.760 174.769 -0.009 RESID 194 (V): CA 61.510 61.510 63.352 -1.842 RESID 194 (V): CB 32.670 32.670 30.882 1.788 RESID 194 (V): H 7.840 7.840 7.282 0.558 RESID 195 (D): N 124.550 124.550 116.648 7.902 RESID 195 (D): HA 4.430 4.430 4.270 0.160 RESID 195 (D): C 175.140 175.140 176.031 -0.891 RESID 195 (D): CA 53.760 53.760 55.582 -1.822 RESID 195 (D): CB 40.920 40.920 39.701 1.219 RESID 195 (D): H 8.400 8.400 7.977 0.423 RESID 196 (L): N 123.930 123.930 118.849 5.081 RESID 196 (L): HA 4.200 4.200 4.321 -0.121 RESID 196 (L): C 175.950 175.950 177.274 -1.324 RESID 196 (L): CA 54.380 54.380 55.244 -0.864 RESID 196 (L): CB 41.610 41.610 42.638 -1.028 RESID 196 (L): H 8.160 8.160 7.602 0.558 N HA C CA CB H RESID 129 (D): -1.029 -0.190 0.470 -0.329 -0.577 -0.115 RESID 130 (L): 3.292 -0.356 0.999 1.353 -4.121 -0.017 RESID 131 (G): 0.065 ----- 1.937 -0.216 ----- -0.150 RESID 132 (L): 4.869 -0.624 0.272 3.512 -2.471 0.708 RESID 133 (T): -1.954 -0.264 0.422 -0.314 -0.711 -0.733 RESID 134 (Q): -1.507 0.099 0.090 -0.739 -0.239 -0.463 RESID 135 (L): 0.841 -0.094 -1.036 0.085 -0.019 0.292 RESID 136 (F): -1.848 -0.092 -2.465 0.742 1.285 0.687 RESID 137 (A): -2.009 0.064 -1.182 -0.996 -0.096 -1.158 RESID 138 (D): -0.715 -0.209 1.505 -0.819 0.417 -0.672 RESID 139 (P): ----- -0.111 ----- 1.474 -0.618 ----- RESID 140 (N): -0.570 0.355 -1.463 -1.809 1.344 -0.016 RESID 141 (L): 0.096 -0.744 -0.399 3.756 -0.183 -1.181 RESID 142 (I): -5.013 -0.241 0.469 -2.739 -3.022 -0.368 RESID 143 (E): 0.614 -0.290 0.432 -0.737 -0.701 -0.577 RESID 144 (N): -0.615 -0.179 1.322 -0.147 -1.245 0.067 RESID 145 (L): 2.009 -0.006 2.128 -0.405 0.245 0.481 RESID 146 (K): 1.808 -0.378 -0.700 0.506 0.096 0.392 RESID 147 (K): -2.150 -0.162 -2.152 -1.839 0.334 -0.508 RESID 148 (N): 6.714 -0.175 0.480 -1.739 -0.285 -0.966 RESID 149 (P): ----- -0.397 ----- 2.622 -2.133 ----- RESID 150 (K): -5.209 0.093 -0.355 -1.798 0.634 -0.284 RESID 151 (T): -5.355 0.327 -0.107 -3.436 1.223 -0.613 RESID 152 (S): 3.212 -0.377 1.406 1.126 -0.244 0.234 RESID 153 (E): -3.067 -0.067 1.311 -0.767 -0.861 0.432 RESID 154 (M): 2.351 -0.115 -0.965 -0.265 -1.337 0.265 RESID 155 (M): -1.539 0.086 -2.303 -3.387 -1.636 -0.179 RESID 156 (K): 0.325 -0.312 -1.021 -0.236 -1.018 -0.534 RESID 157 (D): 1.225 -0.115 0.353 -3.981 0.160 -0.392 RESID 158 (P): ----- -0.331 ----- 1.282 -0.599 ----- RESID 159 (Q): -2.496 -0.040 0.799 0.182 -0.209 -0.621 RESID 160 (L): 3.272 -0.041 -0.170 -0.214 -0.910 -0.873 RESID 161 (V): -1.026 -0.380 -0.808 0.708 -0.060 0.020 RESID 162 (A): -3.633 -0.134 1.000 -0.615 -0.612 -0.275 RESID 163 (K): 1.376 -0.417 -1.324 -0.053 -0.428 -0.057 RESID 164 (L): -1.990 -0.396 0.166 -0.415 -0.041 -0.507 RESID 165 (I): -0.283 -0.131 1.347 -1.099 -0.145 0.004 RESID 166 (G): 0.038 ----- 0.754 -0.558 ----- -0.035 RESID 167 (Y): -1.097 -0.020 0.225 -3.311 -2.284 -0.522 RESID 168 (K): 0.431 -0.232 -0.125 0.966 -1.167 -0.823 RESID 169 (Q): -2.262 0.066 -1.518 -1.917 -0.093 -0.399 RESID 170 (N): -1.927 0.113 -1.378 -2.916 -1.284 -0.073 RESID 171 (P): ----- -0.541 ----- 2.710 -0.600 ----- RESID 172 (Q): -7.409 -0.004 -0.243 -0.209 -0.842 -0.543 RESID 173 (A): -0.181 -0.119 -1.376 -0.834 0.812 -0.799 RESID 174 (I): -0.629 -0.706 -1.623 -0.022 0.185 -0.191 RESID 175 (G): -1.256 ----- -1.790 -0.338 ----- -0.239 RESID 176 (Q): -2.385 -0.356 -0.146 -0.646 -0.566 -0.605 RESID 177 (D): -1.022 -0.222 -0.373 -0.175 -0.544 -0.041 RESID 178 (L): -0.406 -0.342 -2.465 -0.195 0.171 0.244 RESID 179 (F): -3.301 -0.103 -1.688 -1.720 -0.106 -0.767 RESID 180 (T): 0.091 -0.028 -0.270 -1.095 0.069 0.082 RESID 181 (D): -2.585 -0.039 -1.249 -0.056 -2.094 -0.472 RESID 182 (P): ----- -0.009 ----- -0.604 -0.651 ----- RESID 183 (R): -0.712 -0.144 0.340 0.187 0.377 -0.079 RESID 184 (L): -3.766 -0.118 -0.324 -0.597 -0.290 -0.458 RESID 185 (M): 2.203 -0.073 -0.649 -1.229 -0.897 -0.063 RESID 186 (T): -0.946 -0.324 0.728 0.571 -0.100 -0.619 RESID 187 (I): 1.744 -0.478 -1.580 0.398 -0.123 0.196 RESID 188 (M): -0.059 -0.091 -0.891 -0.368 -0.331 1.131 RESID 189 (A): -2.590 -0.146 0.085 -0.085 -0.506 -0.017 RESID 190 (T): 0.739 -0.201 0.974 1.067 0.147 0.070 RESID 191 (L): -0.183 -0.036 -1.408 -0.982 0.104 0.511 RESID 192 (M): -1.889 -0.214 -2.198 -1.019 1.893 -0.617 RESID 193 (G): 2.365 ----- -0.234 1.023 ----- -0.484 RESID 194 (V): 1.953 0.377 -0.009 -1.842 1.788 0.558 RESID 195 (D): 7.902 0.160 -0.891 -1.822 1.219 0.423 RESID 196 (L): 5.081 -0.121 -1.324 -0.864 -1.028 0.558 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 63 Average Difference: 0.349 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 73 Average Difference: 0.158 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 63 Average Difference: 0.320 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.517 ppm Count: 69 Average Difference: 0.402 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 65 Average Difference: 0.401 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: 0.186 +/- 0.485 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.428 -0.208 RESID 128 (P): CA 63.320 63.320 62.964 0.356 RESID 128 (P): CB 31.680 31.680 32.139 -0.459 RESID 129 (D): N 119.320 119.320 117.459 1.861 RESID 129 (D): HA 4.400 4.400 4.408 -0.008 RESID 129 (D): C 176.120 176.120 175.717 0.403 RESID 129 (D): CA 54.050 54.050 54.823 -0.773 RESID 129 (D): CB 40.770 40.770 41.326 -0.556 RESID 129 (D): H 8.310 8.310 8.218 0.092 RESID 130 (L): N 122.280 122.280 120.645 1.635 RESID 130 (L): HA 4.130 4.130 4.391 -0.261 RESID 130 (L): C 177.280 177.280 177.811 -0.531 RESID 130 (L): CA 55.350 55.350 54.559 0.791 RESID 130 (L): CB 41.490 41.490 42.460 -0.970 RESID 130 (L): H 8.080 8.080 8.210 -0.130 RESID 131 (G): N 107.830 107.830 109.530 -1.700 RESID 131 (G): C 175.120 175.120 173.252 1.868 RESID 131 (G): CA 45.300 45.300 45.425 -0.125 RESID 131 (G): H 8.180 8.180 8.431 -0.251 RESID 132 (L): N 121.080 121.080 116.516 4.564 RESID 132 (L): HA 3.870 3.870 4.459 -0.589 RESID 132 (L): C 178.000 178.000 177.610 0.390 RESID 132 (L): CA 57.180 57.180 53.427 3.753 RESID 132 (L): CB 41.870 41.870 44.754 -2.884 RESID 132 (L): H 8.150 8.150 7.397 0.753 RESID 133 (T): N 111.580 111.580 113.813 -2.233 RESID 133 (T): HA 3.730 3.730 4.001 -0.271 RESID 133 (T): C 176.530 176.530 176.060 0.470 RESID 133 (T): CA 65.940 65.940 66.144 -0.204 RESID 133 (T): CB 68.130 68.130 68.559 -0.429 RESID 133 (T): H 7.970 7.970 8.710 -0.740 RESID 134 (Q): N 119.490 119.490 121.488 -1.998 RESID 134 (Q): HA 3.990 3.990 3.928 0.062 RESID 134 (Q): C 178.190 178.190 178.342 -0.152 RESID 134 (Q): CA 57.930 57.930 58.741 -0.811 RESID 134 (Q): CB 27.850 27.850 27.856 -0.006 RESID 134 (Q): H 7.890 7.890 8.376 -0.486 RESID 135 (L): N 120.170 120.170 118.053 2.117 RESID 135 (L): HA 3.820 3.820 3.951 -0.131 RESID 135 (L): C 177.810 177.810 178.322 -0.512 RESID 135 (L): CA 57.470 57.470 57.114 0.356 RESID 135 (L): CB 41.640 41.640 41.962 -0.322 RESID 135 (L): H 7.600 7.600 7.263 0.337 RESID 136 (F): N 111.950 111.950 113.156 -1.206 RESID 136 (F): HA 4.380 4.380 4.402 -0.022 RESID 136 (F): C 174.990 174.990 176.932 -1.942 RESID 136 (F): CA 58.450 58.450 57.411 1.039 RESID 136 (F): CB 38.570 38.570 37.978 0.592 RESID 136 (F): H 7.410 7.410 6.574 0.836 RESID 137 (A): N 120.230 120.230 121.944 -1.714 RESID 137 (A): HA 4.130 4.130 4.149 -0.019 RESID 137 (A): C 177.090 177.090 178.170 -1.080 RESID 137 (A): CA 52.580 52.580 53.456 -0.876 RESID 137 (A): CB 18.660 18.660 18.753 -0.093 RESID 137 (A): H 7.330 7.330 8.544 -1.214 RESID 138 (D): N 119.830 119.830 120.980 -1.150 RESID 138 (D): HA 4.510 4.510 4.707 -0.197 RESID 138 (D): C 176.370 176.370 174.790 1.580 RESID 138 (D): CA 51.960 51.960 52.464 -0.504 RESID 138 (D): CB 41.990 41.990 41.694 0.296 RESID 138 (D): H 6.980 6.980 7.622 -0.642 RESID 139 (P): HA 4.260 4.260 4.380 -0.120 RESID 139 (P): CA 64.350 64.350 62.876 1.474 RESID 139 (P): CB 31.760 31.760 32.470 -0.710 RESID 140 (N): N 116.840 116.840 117.244 -0.404 RESID 140 (N): HA 4.840 4.840 4.477 0.363 RESID 140 (N): C 173.840 173.840 175.298 -1.458 RESID 140 (N): CA 52.380 52.380 54.198 -1.818 RESID 140 (N): CB 38.330 38.330 36.901 1.429 RESID 140 (N): H 8.670 8.670 8.688 -0.018 RESID 141 (L): N 120.290 120.290 120.128 0.162 RESID 141 (L): HA 3.790 3.790 4.542 -0.752 RESID 141 (L): C 177.120 177.120 177.497 -0.377 RESID 141 (L): CA 59.280 59.280 55.552 3.728 RESID 141 (L): CB 42.980 42.980 43.154 -0.174 RESID 141 (L): H 7.200 7.200 8.324 -1.124 RESID 142 (I): N 115.290 115.290 120.306 -5.016 RESID 142 (I): HA 3.480 3.480 3.721 -0.241 RESID 142 (I): C 177.990 177.990 177.509 0.481 RESID 142 (I): CA 62.690 62.690 65.439 -2.749 RESID 142 (I): CB 34.620 34.620 37.628 -3.008 RESID 142 (I): H 7.940 7.940 8.321 -0.381 RESID 143 (E): N 119.600 119.600 119.017 0.583 RESID 143 (E): HA 3.700 3.700 3.993 -0.293 RESID 143 (E): C 179.170 179.170 178.740 0.430 RESID 143 (E): CA 59.360 59.360 60.094 -0.734 RESID 143 (E): CB 28.520 28.520 29.217 -0.697 RESID 143 (E): H 7.970 7.970 8.550 -0.580 RESID 144 (N): N 117.170 117.170 117.826 -0.656 RESID 144 (N): HA 4.270 4.270 4.450 -0.180 RESID 144 (N): C 179.120 179.120 177.793 1.327 RESID 144 (N): CA 55.490 55.490 55.639 -0.149 RESID 144 (N): CB 36.550 36.550 37.809 -1.259 RESID 144 (N): H 8.450 8.450 8.365 0.085 RESID 145 (L): N 121.060 121.060 119.098 1.962 RESID 145 (L): HA 4.020 4.020 4.022 -0.002 RESID 145 (L): C 180.260 180.260 178.135 2.125 RESID 145 (L): CA 56.620 56.620 57.053 -0.433 RESID 145 (L): CB 41.780 41.780 41.535 0.245 RESID 145 (L): H 7.990 7.990 7.551 0.439 RESID 146 (K): N 118.960 118.960 117.415 1.545 RESID 146 (K): HA 3.610 3.610 4.004 -0.394 RESID 146 (K): C 177.390 177.390 178.111 -0.721 RESID 146 (K): CA 59.640 59.640 59.018 0.622 RESID 146 (K): CB 32.450 32.450 32.300 0.150 RESID 146 (K): H 8.250 8.250 7.799 0.451 RESID 147 (K): N 114.720 114.720 116.611 -1.891 RESID 147 (K): HA 4.110 4.110 4.242 -0.132 RESID 147 (K): C 175.880 175.880 178.101 -2.221 RESID 147 (K): CA 56.210 56.210 58.148 -1.938 RESID 147 (K): CB 33.000 33.000 32.765 0.235 RESID 147 (K): H 7.130 7.130 7.693 -0.563 RESID 148 (N): N 122.180 122.180 115.428 6.752 RESID 148 (N): HA 4.740 4.740 4.916 -0.176 RESID 148 (N): C 174.000 174.000 173.514 0.486 RESID 148 (N): CA 50.970 50.970 52.708 -1.738 RESID 148 (N): CB 38.670 38.670 38.969 -0.299 RESID 148 (N): H 6.930 6.930 7.887 -0.957 RESID 149 (P): HA 4.300 4.300 4.698 -0.398 RESID 149 (P): CA 64.610 64.610 61.995 2.615 RESID 149 (P): CB 32.000 32.000 34.154 -2.154 RESID 150 (K): N 116.060 116.060 121.204 -5.144 RESID 150 (K): HA 4.070 4.070 3.949 0.121 RESID 150 (K): C 178.240 178.240 178.291 -0.051 RESID 150 (K): CA 57.950 57.950 59.652 -1.702 RESID 150 (K): CB 32.590 32.590 31.867 0.723 RESID 150 (K): H 8.520 8.520 8.824 -0.304 RESID 151 (T): N 105.190 105.190 110.558 -5.368 RESID 151 (T): HA 4.390 4.390 4.053 0.337 RESID 151 (T): C 176.090 176.090 176.375 -0.285 RESID 151 (T): CA 61.400 61.400 64.692 -3.292 RESID 151 (T): CB 69.440 69.440 67.150 2.291 RESID 151 (T): H 7.490 7.490 8.158 -0.668 RESID 152 (S): N 119.700 119.700 116.655 3.045 RESID 152 (S): HA 3.770 3.770 4.126 -0.356 RESID 152 (S): C 177.470 177.470 175.963 1.507 RESID 152 (S): CA 62.450 62.450 61.529 0.921 RESID 152 (S): CB 62.520 62.520 62.630 -0.110 RESID 152 (S): H 8.190 8.190 7.948 0.242 RESID 153 (E): N 119.870 119.870 122.662 -2.792 RESID 153 (E): HA 3.890 3.890 3.964 -0.074 RESID 153 (E): C 180.040 180.040 178.731 1.309 RESID 153 (E): CA 58.700 58.700 59.336 -0.636 RESID 153 (E): CB 28.590 28.590 29.451 -0.861 RESID 153 (E): H 8.350 8.350 7.887 0.463 RESID 154 (M): N 119.430 119.430 117.004 2.426 RESID 154 (M): HA 4.040 4.040 4.165 -0.125 RESID 154 (M): C 177.110 177.110 178.148 -1.038 RESID 154 (M): CA 58.510 58.510 58.642 -0.132 RESID 154 (M): CB 31.430 31.430 32.733 -1.304 RESID 154 (M): H 7.850 7.850 7.585 0.265 RESID 155 (M): N 112.640 112.640 114.294 -1.654 RESID 155 (M): HA 4.340 4.340 4.254 0.086 RESID 155 (M): C 175.530 175.530 177.825 -2.295 RESID 155 (M): CA 53.790 53.790 57.155 -3.365 RESID 155 (M): CB 30.380 30.380 32.051 -1.671 RESID 155 (M): H 7.200 7.200 7.361 -0.161 RESID 156 (K): N 117.050 117.050 116.694 0.356 RESID 156 (K): HA 3.960 3.960 4.263 -0.303 RESID 156 (K): C 176.120 176.120 177.159 -1.039 RESID 156 (K): CA 57.090 57.090 57.336 -0.246 RESID 156 (K): CB 31.960 31.960 32.936 -0.976 RESID 156 (K): H 7.130 7.130 7.633 -0.503 RESID 157 (D): N 119.810 119.810 118.488 1.322 RESID 157 (D): HA 4.860 4.860 4.981 -0.121 RESID 157 (D): C 174.890 174.890 174.512 0.378 RESID 157 (D): CA 50.520 50.520 54.230 -3.710 RESID 157 (D): CB 41.010 41.010 40.502 0.508 RESID 157 (D): H 7.340 7.340 7.745 -0.405 RESID 158 (P): HA 4.130 4.130 4.474 -0.344 RESID 158 (P): CA 64.270 64.270 62.923 1.347 RESID 158 (P): CB 31.770 31.770 32.396 -0.626 RESID 159 (Q): N 117.760 117.760 120.265 -2.505 RESID 159 (Q): HA 4.000 4.000 4.039 -0.039 RESID 159 (Q): C 178.740 178.740 177.948 0.792 RESID 159 (Q): CA 58.220 58.220 58.052 0.168 RESID 159 (Q): CB 27.870 27.870 28.075 -0.205 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.192 3.108 RESID 160 (L): HA 3.970 3.970 4.024 -0.054 RESID 160 (L): C 177.980 177.980 178.170 -0.190 RESID 160 (L): CA 57.050 57.050 57.287 -0.237 RESID 160 (L): CB 40.760 40.760 41.638 -0.878 RESID 160 (L): H 7.110 7.110 7.995 -0.885 RESID 161 (V): N 118.390 118.390 119.333 -0.943 RESID 161 (V): HA 3.110 3.110 3.556 -0.446 RESID 161 (V): C 176.840 176.840 177.950 -1.110 RESID 161 (V): CA 67.700 67.700 66.635 1.065 RESID 161 (V): CB 31.260 31.260 30.616 0.644 RESID 161 (V): H 7.430 7.430 7.436 -0.006 RESID 162 (A): N 117.600 117.600 121.699 -4.099 RESID 162 (A): HA 3.810 3.810 3.938 -0.128 RESID 162 (A): C 180.620 180.620 179.717 0.903 RESID 162 (A): CA 54.720 54.720 55.367 -0.647 RESID 162 (A): CB 17.490 17.490 18.197 -0.707 RESID 162 (A): H 7.500 7.500 7.823 -0.323 RESID 163 (K): N 119.880 119.880 118.529 1.351 RESID 163 (K): HA 3.570 3.570 3.987 -0.417 RESID 163 (K): C 177.800 177.800 179.113 -1.313 RESID 163 (K): CA 58.880 58.880 58.936 -0.056 RESID 163 (K): CB 31.610 31.610 32.037 -0.427 RESID 163 (K): H 7.350 7.350 7.412 -0.062 RESID 164 (L): N 118.020 118.020 119.957 -1.937 RESID 164 (L): HA 3.670 3.670 4.065 -0.395 RESID 164 (L): C 179.380 179.380 179.268 0.112 RESID 164 (L): CA 57.340 57.340 57.729 -0.389 RESID 164 (L): CB 41.660 41.660 41.704 -0.044 RESID 164 (L): H 7.660 7.660 8.155 -0.495 RESID 165 (I): N 118.070 118.070 118.304 -0.234 RESID 165 (I): HA 3.510 3.510 3.652 -0.142 RESID 165 (I): C 179.570 179.570 178.205 1.365 RESID 165 (I): CA 64.450 64.450 65.513 -1.063 RESID 165 (I): CB 37.310 37.310 37.464 -0.154 RESID 165 (I): H 8.030 8.030 7.981 0.049 RESID 166 (G): N 107.970 107.970 108.031 -0.061 RESID 166 (G): C 176.470 176.470 175.717 0.753 RESID 166 (G): CA 46.410 46.410 46.969 -0.559 RESID 166 (G): H 7.590 7.590 7.627 -0.037 RESID 167 (Y): N 121.270 121.270 122.339 -1.069 RESID 167 (Y): HA 4.190 4.190 4.211 -0.021 RESID 167 (Y): C 176.470 176.470 176.229 0.241 RESID 167 (Y): CA 57.130 57.130 60.444 -3.313 RESID 167 (Y): CB 35.950 35.950 38.236 -2.286 RESID 167 (Y): H 7.350 7.350 7.903 -0.553 RESID 168 (K): N 116.520 116.520 116.137 0.383 RESID 168 (K): HA 3.820 3.820 4.043 -0.223 RESID 168 (K): C 177.810 177.810 177.915 -0.105 RESID 168 (K): CA 59.390 59.390 58.419 0.971 RESID 168 (K): CB 31.580 31.580 32.749 -1.169 RESID 168 (K): H 7.460 7.460 8.262 -0.802 RESID 169 (Q): N 113.750 113.750 115.995 -2.245 RESID 169 (Q): HA 4.220 4.220 4.158 0.062 RESID 169 (Q): C 175.840 175.840 177.389 -1.549 RESID 169 (Q): CA 56.230 56.230 58.103 -1.873 RESID 169 (Q): CB 29.290 29.290 29.318 -0.028 RESID 169 (Q): H 7.220 7.220 7.630 -0.410 RESID 170 (N): N 114.130 114.130 116.156 -2.026 RESID 170 (N): HA 5.050 5.050 4.936 0.114 RESID 170 (N): C 172.200 172.200 173.618 -1.418 RESID 170 (N): CA 50.780 50.780 53.380 -2.600 RESID 170 (N): CB 38.380 38.380 39.537 -1.157 RESID 170 (N): H 7.580 7.580 7.668 -0.088 RESID 171 (P): HA 4.130 4.130 4.684 -0.554 RESID 171 (P): CA 64.800 64.800 62.102 2.699 RESID 171 (P): CB 31.360 31.360 31.956 -0.596 RESID 172 (Q): N 115.570 115.570 123.920 -8.350 RESID 172 (Q): HA 3.770 3.770 3.857 -0.087 RESID 172 (Q): C 177.360 177.360 177.638 -0.278 RESID 172 (Q): CA 57.950 57.950 58.255 -0.305 RESID 172 (Q): CB 27.050 27.050 27.649 -0.599 RESID 172 (Q): H 8.160 8.160 8.716 -0.556 RESID 173 (A): N 121.420 121.420 121.620 -0.200 RESID 173 (A): HA 4.050 4.050 4.170 -0.120 RESID 173 (A): C 178.090 178.090 179.477 -1.387 RESID 173 (A): CA 53.490 53.490 54.324 -0.834 RESID 173 (A): CB 18.450 18.450 17.634 0.817 RESID 173 (A): H 7.470 7.470 8.266 -0.796 RESID 174 (I): N 118.050 118.050 118.694 -0.644 RESID 174 (I): HA 3.180 3.180 3.888 -0.708 RESID 174 (I): C 176.250 176.250 177.886 -1.636 RESID 174 (I): CA 64.030 64.030 64.072 -0.042 RESID 174 (I): CB 37.280 37.280 37.076 0.204 RESID 174 (I): H 7.150 7.150 7.341 -0.191 RESID 175 (G): N 105.390 105.390 106.607 -1.217 RESID 175 (G): C 174.220 174.220 175.996 -1.776 RESID 175 (G): CA 46.700 46.700 47.047 -0.347 RESID 175 (G): H 7.550 7.550 7.798 -0.248 RESID 176 (Q): N 116.230 116.230 118.622 -2.392 RESID 176 (Q): HA 4.210 4.210 4.615 -0.405 RESID 176 (Q): C 178.120 178.120 178.305 -0.185 RESID 176 (Q): CA 57.320 57.320 57.995 -0.675 RESID 176 (Q): CB 28.630 28.630 29.215 -0.585 RESID 176 (Q): H 7.390 7.390 7.990 -0.600 RESID 177 (D): N 120.000 120.000 121.054 -1.054 RESID 177 (D): HA 4.420 4.420 4.644 -0.224 RESID 177 (D): C 177.950 177.950 178.311 -0.361 RESID 177 (D): CA 55.840 55.840 56.012 -0.172 RESID 177 (D): CB 40.310 40.310 40.837 -0.527 RESID 177 (D): H 7.870 7.870 7.912 -0.042 RESID 178 (L): N 120.010 120.010 120.367 -0.357 RESID 178 (L): HA 3.650 3.650 3.979 -0.329 RESID 178 (L): C 175.810 175.810 178.246 -2.436 RESID 178 (L): CA 57.620 57.620 57.809 -0.188 RESID 178 (L): CB 41.880 41.880 41.670 0.210 RESID 178 (L): H 7.860 7.860 7.647 0.213 RESID 179 (F): N 110.580 110.580 113.773 -3.193 RESID 179 (F): HA 4.230 4.230 4.319 -0.089 RESID 179 (F): C 176.370 176.370 178.025 -1.655 RESID 179 (F): CA 58.730 58.730 60.491 -1.761 RESID 179 (F): CB 38.720 38.720 38.901 -0.181 RESID 179 (F): H 7.210 7.210 7.857 -0.647 RESID 180 (T): N 108.190 108.190 107.793 0.397 RESID 180 (T): HA 4.300 4.300 4.298 0.002 RESID 180 (T): C 174.400 174.400 174.958 -0.558 RESID 180 (T): CA 62.020 62.020 62.850 -0.830 RESID 180 (T): CB 69.730 69.730 69.769 -0.039 RESID 180 (T): H 7.550 7.550 7.474 0.076 RESID 181 (D): N 120.060 120.060 123.072 -3.012 RESID 181 (D): HA 5.020 5.020 5.084 -0.064 RESID 181 (D): C 174.120 174.120 175.226 -1.106 RESID 181 (D): CA 50.560 50.560 50.446 0.114 RESID 181 (D): CB 41.190 41.190 43.047 -1.857 RESID 181 (D): H 7.480 7.480 7.992 -0.512 RESID 182 (P): HA 4.320 4.320 4.337 -0.017 RESID 182 (P): CA 64.280 64.280 64.837 -0.557 RESID 182 (P): CB 31.980 31.980 32.554 -0.574 RESID 183 (R): N 117.660 117.660 117.507 0.153 RESID 183 (R): HA 3.960 3.960 4.127 -0.167 RESID 183 (R): C 179.030 179.030 178.462 0.568 RESID 183 (R): CA 59.000 59.000 58.764 0.236 RESID 183 (R): CB 29.750 29.750 29.781 -0.031 RESID 183 (R): H 7.920 7.920 8.096 -0.176 RESID 184 (L): N 115.670 115.670 119.125 -3.455 RESID 184 (L): HA 3.850 3.850 3.944 -0.094 RESID 184 (L): C 178.770 178.770 178.941 -0.171 RESID 184 (L): CA 57.110 57.110 57.581 -0.471 RESID 184 (L): CB 41.310 41.310 41.675 -0.365 RESID 184 (L): H 7.750 7.750 7.903 -0.153 RESID 185 (M): N 118.570 118.570 116.252 2.318 RESID 185 (M): HA 4.060 4.060 4.132 -0.072 RESID 185 (M): C 177.540 177.540 178.195 -0.655 RESID 185 (M): CA 58.090 58.090 59.310 -1.220 RESID 185 (M): CB 31.270 31.270 32.185 -0.915 RESID 185 (M): H 7.590 7.590 7.674 -0.084 RESID 186 (T): N 116.390 116.390 117.362 -0.972 RESID 186 (T): HA 3.680 3.680 4.007 -0.327 RESID 186 (T): C 177.440 177.440 176.703 0.737 RESID 186 (T): CA 66.940 66.940 66.383 0.557 RESID 186 (T): CB 68.030 68.030 68.143 -0.113 RESID 186 (T): H 7.180 7.180 7.770 -0.590 RESID 187 (I): N 123.840 123.840 122.125 1.715 RESID 187 (I): HA 3.290 3.290 3.771 -0.481 RESID 187 (I): C 176.660 176.660 178.231 -1.571 RESID 187 (I): CA 65.850 65.850 65.441 0.409 RESID 187 (I): CB 37.640 37.640 37.754 -0.114 RESID 187 (I): H 8.010 8.010 7.822 0.188 RESID 188 (M): N 118.210 118.210 118.290 -0.080 RESID 188 (M): HA 3.910 3.910 3.997 -0.087 RESID 188 (M): C 177.540 177.540 178.461 -0.921 RESID 188 (M): CA 58.530 58.530 58.873 -0.343 RESID 188 (M): CB 31.200 31.200 31.499 -0.299 RESID 188 (M): H 8.560 8.560 7.424 1.136 RESID 189 (A): N 119.850 119.850 122.030 -2.180 RESID 189 (A): HA 3.730 3.730 3.926 -0.196 RESID 189 (A): C 179.550 179.550 179.259 0.291 RESID 189 (A): CA 55.470 55.470 55.375 0.095 RESID 189 (A): CB 17.640 17.640 18.218 -0.579 RESID 189 (A): H 8.210 8.210 8.194 0.016 RESID 190 (T): N 114.570 114.570 113.717 0.853 RESID 190 (T): HA 3.790 3.790 3.915 -0.125 RESID 190 (T): C 177.640 177.640 176.926 0.714 RESID 190 (T): CA 66.690 66.690 66.141 0.549 RESID 190 (T): CB 68.310 68.310 68.552 -0.242 RESID 190 (T): H 7.740 7.740 7.578 0.162 RESID 191 (L): N 122.410 122.410 121.478 0.932 RESID 191 (L): HA 3.930 3.930 3.960 -0.030 RESID 191 (L): C 178.470 178.470 179.581 -1.111 RESID 191 (L): CA 57.120 57.120 58.028 -0.908 RESID 191 (L): CB 41.830 41.830 41.789 0.041 RESID 191 (L): H 8.180 8.180 7.636 0.544 RESID 192 (M): N 115.320 115.320 117.153 -1.833 RESID 192 (M): HA 4.090 4.090 4.304 -0.214 RESID 192 (M): C 176.090 176.090 178.275 -2.185 RESID 192 (M): CA 56.390 56.390 57.400 -1.010 RESID 192 (M): CB 33.770 33.770 31.890 1.880 RESID 192 (M): H 7.880 7.880 8.463 -0.583 RESID 193 (G): N 107.490 107.490 105.105 2.385 RESID 193 (G): C 174.390 174.390 174.927 -0.537 RESID 193 (G): CA 45.880 45.880 45.149 0.731 RESID 193 (G): H 7.580 7.580 8.165 -0.585 RESID 194 (V): N 118.520 118.520 116.751 1.769 RESID 194 (V): HA 3.940 3.940 3.636 0.304 RESID 194 (V): C 174.760 174.760 175.971 -1.211 RESID 194 (V): CA 61.510 61.510 63.979 -2.469 RESID 194 (V): CB 32.670 32.670 29.668 3.002 RESID 194 (V): H 7.840 7.840 7.457 0.383 RESID 195 (D): N 124.550 124.550 119.721 4.829 RESID 195 (D): HA 4.430 4.430 4.545 -0.115 RESID 195 (D): C 175.140 175.140 176.730 -1.590 RESID 195 (D): CA 53.760 53.760 55.770 -2.010 RESID 195 (D): CB 40.920 40.920 41.058 -0.138 RESID 195 (D): H 8.400 8.400 8.010 0.390 RESID 196 (L): N 123.930 123.930 119.758 4.172 RESID 196 (L): HA 4.200 4.200 4.179 0.021 RESID 196 (L): C 175.950 175.950 177.292 -1.342 RESID 196 (L): CA 54.380 54.380 56.438 -2.058 RESID 196 (L): CB 41.610 41.610 42.256 -0.646 RESID 196 (L): H 8.160 8.160 7.454 0.706 N HA C CA CB H RESID 129 (D): 1.861 -0.008 0.403 -0.773 -0.556 0.092 RESID 130 (L): 1.635 -0.261 -0.531 0.791 -0.970 -0.130 RESID 131 (G): -1.700 ----- 1.868 -0.125 ----- -0.251 RESID 132 (L): 4.564 -0.589 0.390 3.753 -2.884 0.753 RESID 133 (T): -2.233 -0.271 0.470 -0.204 -0.429 -0.740 RESID 134 (Q): -1.998 0.062 -0.152 -0.811 -0.006 -0.486 RESID 135 (L): 2.117 -0.131 -0.512 0.356 -0.322 0.337 RESID 136 (F): -1.206 -0.022 -1.942 1.039 0.592 0.836 RESID 137 (A): -1.714 -0.019 -1.080 -0.876 -0.093 -1.214 RESID 138 (D): -1.150 -0.197 1.580 -0.504 0.296 -0.642 RESID 139 (P): ----- -0.120 ----- 1.474 -0.710 ----- RESID 140 (N): -0.404 0.363 -1.458 -1.818 1.429 -0.018 RESID 141 (L): 0.162 -0.752 -0.377 3.728 -0.174 -1.124 RESID 142 (I): -5.016 -0.241 0.481 -2.749 -3.008 -0.381 RESID 143 (E): 0.583 -0.293 0.430 -0.734 -0.697 -0.580 RESID 144 (N): -0.656 -0.180 1.327 -0.149 -1.259 0.085 RESID 145 (L): 1.962 -0.002 2.125 -0.433 0.245 0.439 RESID 146 (K): 1.545 -0.394 -0.721 0.622 0.150 0.451 RESID 147 (K): -1.891 -0.132 -2.221 -1.938 0.235 -0.563 RESID 148 (N): 6.752 -0.176 0.486 -1.738 -0.299 -0.957 RESID 149 (P): ----- -0.398 ----- 2.615 -2.154 ----- RESID 150 (K): -5.144 0.121 -0.051 -1.702 0.723 -0.304 RESID 151 (T): -5.368 0.337 -0.285 -3.292 2.291 -0.668 RESID 152 (S): 3.045 -0.356 1.507 0.921 -0.110 0.242 RESID 153 (E): -2.792 -0.074 1.309 -0.636 -0.861 0.463 RESID 154 (M): 2.426 -0.125 -1.038 -0.132 -1.304 0.265 RESID 155 (M): -1.654 0.086 -2.295 -3.365 -1.671 -0.161 RESID 156 (K): 0.356 -0.303 -1.039 -0.246 -0.976 -0.503 RESID 157 (D): 1.322 -0.121 0.378 -3.710 0.508 -0.405 RESID 158 (P): ----- -0.344 ----- 1.347 -0.626 ----- RESID 159 (Q): -2.505 -0.039 0.792 0.168 -0.205 -0.620 RESID 160 (L): 3.108 -0.054 -0.190 -0.237 -0.878 -0.885 RESID 161 (V): -0.943 -0.446 -1.110 1.065 0.644 -0.006 RESID 162 (A): -4.099 -0.128 0.903 -0.647 -0.707 -0.323 RESID 163 (K): 1.351 -0.417 -1.313 -0.056 -0.427 -0.062 RESID 164 (L): -1.937 -0.395 0.112 -0.389 -0.044 -0.495 RESID 165 (I): -0.234 -0.142 1.365 -1.063 -0.154 0.049 RESID 166 (G): -0.061 ----- 0.753 -0.559 ----- -0.037 RESID 167 (Y): -1.069 -0.021 0.241 -3.313 -2.286 -0.553 RESID 168 (K): 0.383 -0.223 -0.105 0.971 -1.169 -0.802 RESID 169 (Q): -2.245 0.062 -1.549 -1.873 -0.028 -0.410 RESID 170 (N): -2.026 0.114 -1.418 -2.600 -1.157 -0.088 RESID 171 (P): ----- -0.554 ----- 2.699 -0.596 ----- RESID 172 (Q): -8.350 -0.087 -0.278 -0.305 -0.599 -0.556 RESID 173 (A): -0.200 -0.120 -1.387 -0.834 0.817 -0.796 RESID 174 (I): -0.644 -0.708 -1.636 -0.042 0.204 -0.191 RESID 175 (G): -1.217 ----- -1.776 -0.347 ----- -0.248 RESID 176 (Q): -2.392 -0.405 -0.185 -0.675 -0.585 -0.600 RESID 177 (D): -1.054 -0.224 -0.361 -0.172 -0.527 -0.042 RESID 178 (L): -0.357 -0.329 -2.436 -0.188 0.210 0.213 RESID 179 (F): -3.193 -0.089 -1.655 -1.761 -0.181 -0.647 RESID 180 (T): 0.397 0.002 -0.558 -0.830 -0.039 0.076 RESID 181 (D): -3.012 -0.064 -1.106 0.114 -1.857 -0.512 RESID 182 (P): ----- -0.017 ----- -0.557 -0.574 ----- RESID 183 (R): 0.153 -0.167 0.568 0.236 -0.031 -0.176 RESID 184 (L): -3.455 -0.094 -0.171 -0.471 -0.365 -0.153 RESID 185 (M): 2.318 -0.072 -0.655 -1.220 -0.915 -0.084 RESID 186 (T): -0.972 -0.327 0.737 0.557 -0.113 -0.590 RESID 187 (I): 1.715 -0.481 -1.571 0.409 -0.114 0.188 RESID 188 (M): -0.080 -0.087 -0.921 -0.343 -0.299 1.136 RESID 189 (A): -2.180 -0.196 0.291 0.095 -0.579 0.016 RESID 190 (T): 0.853 -0.125 0.714 0.549 -0.242 0.162 RESID 191 (L): 0.932 -0.030 -1.111 -0.908 0.041 0.544 RESID 192 (M): -1.833 -0.214 -2.185 -1.010 1.880 -0.583 RESID 193 (G): 2.385 ----- -0.537 0.731 ----- -0.585 RESID 194 (V): 1.769 0.304 -1.211 -2.469 3.002 0.383 RESID 195 (D): 4.829 -0.115 -1.590 -2.010 -0.138 0.390 RESID 196 (L): 4.172 0.021 -1.342 -2.058 -0.646 0.706 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 63 Average Difference: 0.386 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 73 Average Difference: 0.153 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 63 Average Difference: 0.362 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 69 Average Difference: 0.410 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 65 Average Difference: 0.335 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 63 Average Difference: 0.180 +/- 0.494 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.469 -0.249 RESID 128 (P): CA 63.320 63.320 63.632 -0.312 RESID 128 (P): CB 31.680 31.680 31.832 -0.152 RESID 129 (D): N 119.320 119.320 119.967 -0.647 RESID 129 (D): HA 4.400 4.400 4.425 -0.025 RESID 129 (D): C 176.120 176.120 175.058 1.062 RESID 129 (D): CA 54.050 54.050 54.760 -0.709 RESID 129 (D): CB 40.770 40.770 41.021 -0.251 RESID 129 (D): H 8.310 8.310 8.354 -0.044 RESID 130 (L): N 122.280 122.280 121.596 0.684 RESID 130 (L): HA 4.130 4.130 4.477 -0.347 RESID 130 (L): C 177.280 177.280 176.443 0.837 RESID 130 (L): CA 55.350 55.350 54.035 1.315 RESID 130 (L): CB 41.490 41.490 45.192 -3.702 RESID 130 (L): H 8.080 8.080 7.963 0.117 RESID 131 (G): N 107.830 107.830 107.921 -0.091 RESID 131 (G): C 175.120 175.120 172.997 2.123 RESID 131 (G): CA 45.300 45.300 45.593 -0.293 RESID 131 (G): H 8.180 8.180 8.232 -0.052 RESID 132 (L): N 121.080 121.080 118.373 2.707 RESID 132 (L): HA 3.870 3.870 4.432 -0.562 RESID 132 (L): C 178.000 178.000 177.629 0.371 RESID 132 (L): CA 57.180 57.180 53.616 3.564 RESID 132 (L): CB 41.870 41.870 45.475 -3.605 RESID 132 (L): H 8.150 8.150 7.671 0.479 RESID 133 (T): N 111.580 111.580 113.708 -2.128 RESID 133 (T): HA 3.730 3.730 4.023 -0.293 RESID 133 (T): C 176.530 176.530 176.161 0.369 RESID 133 (T): CA 65.940 65.940 66.028 -0.087 RESID 133 (T): CB 68.130 68.130 68.513 -0.383 RESID 133 (T): H 7.970 7.970 8.504 -0.534 RESID 134 (Q): N 119.490 119.490 120.151 -0.661 RESID 134 (Q): HA 3.990 3.990 3.935 0.055 RESID 134 (Q): C 178.190 178.190 178.417 -0.227 RESID 134 (Q): CA 57.930 57.930 59.099 -1.169 RESID 134 (Q): CB 27.850 27.850 28.025 -0.175 RESID 134 (Q): H 7.890 7.890 8.462 -0.572 RESID 135 (L): N 120.170 120.170 119.223 0.947 RESID 135 (L): HA 3.820 3.820 3.918 -0.098 RESID 135 (L): C 177.810 177.810 178.822 -1.012 RESID 135 (L): CA 57.470 57.470 57.383 0.087 RESID 135 (L): CB 41.640 41.640 41.643 -0.003 RESID 135 (L): H 7.600 7.600 7.313 0.287 RESID 136 (F): N 111.950 111.950 113.777 -1.827 RESID 136 (F): HA 4.380 4.380 4.465 -0.085 RESID 136 (F): C 174.990 174.990 177.420 -2.430 RESID 136 (F): CA 58.450 58.450 57.653 0.797 RESID 136 (F): CB 38.570 38.570 37.310 1.260 RESID 136 (F): H 7.410 7.410 6.707 0.703 RESID 137 (A): N 120.230 120.230 122.027 -1.797 RESID 137 (A): HA 4.130 4.130 4.083 0.047 RESID 137 (A): C 177.090 177.090 178.254 -1.164 RESID 137 (A): CA 52.580 52.580 53.493 -0.913 RESID 137 (A): CB 18.660 18.660 18.728 -0.068 RESID 137 (A): H 7.330 7.330 8.504 -1.174 RESID 138 (D): N 119.830 119.830 120.977 -1.147 RESID 138 (D): HA 4.510 4.510 4.740 -0.230 RESID 138 (D): C 176.370 176.370 174.810 1.560 RESID 138 (D): CA 51.960 51.960 52.948 -0.988 RESID 138 (D): CB 41.990 41.990 41.576 0.414 RESID 138 (D): H 6.980 6.980 7.625 -0.645 RESID 139 (P): HA 4.260 4.260 4.422 -0.162 RESID 139 (P): CA 64.350 64.350 63.188 1.163 RESID 139 (P): CB 31.760 31.760 32.286 -0.526 RESID 140 (N): N 116.840 116.840 118.166 -1.326 RESID 140 (N): HA 4.840 4.840 4.472 0.368 RESID 140 (N): C 173.840 173.840 175.681 -1.841 RESID 140 (N): CA 52.380 52.380 54.050 -1.669 RESID 140 (N): CB 38.330 38.330 36.839 1.492 RESID 140 (N): H 8.670 8.670 8.719 -0.049 RESID 141 (L): N 120.290 120.290 120.427 -0.137 RESID 141 (L): HA 3.790 3.790 4.534 -0.744 RESID 141 (L): C 177.120 177.120 177.528 -0.408 RESID 141 (L): CA 59.280 59.280 55.581 3.699 RESID 141 (L): CB 42.980 42.980 43.149 -0.169 RESID 141 (L): H 7.200 7.200 8.427 -1.227 RESID 142 (I): N 115.290 115.290 120.274 -4.984 RESID 142 (I): HA 3.480 3.480 3.724 -0.244 RESID 142 (I): C 177.990 177.990 177.500 0.490 RESID 142 (I): CA 62.690 62.690 65.366 -2.676 RESID 142 (I): CB 34.620 34.620 37.642 -3.022 RESID 142 (I): H 7.940 7.940 8.298 -0.358 RESID 143 (E): N 119.600 119.600 119.032 0.568 RESID 143 (E): HA 3.700 3.700 3.991 -0.291 RESID 143 (E): C 179.170 179.170 178.726 0.444 RESID 143 (E): CA 59.360 59.360 60.093 -0.733 RESID 143 (E): CB 28.520 28.520 29.216 -0.696 RESID 143 (E): H 7.970 7.970 8.549 -0.579 RESID 144 (N): N 117.170 117.170 117.338 -0.168 RESID 144 (N): HA 4.270 4.270 4.429 -0.159 RESID 144 (N): C 179.120 179.120 177.614 1.506 RESID 144 (N): CA 55.490 55.490 55.761 -0.272 RESID 144 (N): CB 36.550 36.550 37.843 -1.292 RESID 144 (N): H 8.450 8.450 8.376 0.074 RESID 145 (L): N 121.060 121.060 118.984 2.076 RESID 145 (L): HA 4.020 4.020 4.031 -0.011 RESID 145 (L): C 180.260 180.260 178.194 2.066 RESID 145 (L): CA 56.620 56.620 57.060 -0.441 RESID 145 (L): CB 41.780 41.780 41.514 0.266 RESID 145 (L): H 7.990 7.990 7.515 0.475 RESID 146 (K): N 118.960 118.960 117.659 1.301 RESID 146 (K): HA 3.610 3.610 3.969 -0.359 RESID 146 (K): C 177.390 177.390 178.463 -1.073 RESID 146 (K): CA 59.640 59.640 59.377 0.263 RESID 146 (K): CB 32.450 32.450 32.278 0.172 RESID 146 (K): H 8.250 8.250 7.840 0.410 RESID 147 (K): N 114.720 114.720 116.800 -2.080 RESID 147 (K): HA 4.110 4.110 4.213 -0.103 RESID 147 (K): C 175.880 175.880 178.282 -2.402 RESID 147 (K): CA 56.210 56.210 58.367 -2.157 RESID 147 (K): CB 33.000 33.000 32.663 0.336 RESID 147 (K): H 7.130 7.130 7.640 -0.510 RESID 148 (N): N 122.180 122.180 115.261 6.919 RESID 148 (N): HA 4.740 4.740 4.917 -0.177 RESID 148 (N): C 174.000 174.000 173.487 0.513 RESID 148 (N): CA 50.970 50.970 52.691 -1.720 RESID 148 (N): CB 38.670 38.670 39.007 -0.337 RESID 148 (N): H 6.930 6.930 7.886 -0.956 RESID 149 (P): HA 4.300 4.300 4.699 -0.399 RESID 149 (P): CA 64.610 64.610 61.987 2.623 RESID 149 (P): CB 32.000 32.000 34.192 -2.192 RESID 150 (K): N 116.060 116.060 121.294 -5.234 RESID 150 (K): HA 4.070 4.070 3.938 0.132 RESID 150 (K): C 178.240 178.240 178.546 -0.306 RESID 150 (K): CA 57.950 57.950 59.694 -1.744 RESID 150 (K): CB 32.590 32.590 31.899 0.691 RESID 150 (K): H 8.520 8.520 8.823 -0.303 RESID 151 (T): N 105.190 105.190 109.934 -4.744 RESID 151 (T): HA 4.390 4.390 4.045 0.345 RESID 151 (T): C 176.090 176.090 176.390 -0.300 RESID 151 (T): CA 61.400 61.400 64.629 -3.228 RESID 151 (T): CB 69.440 69.440 67.784 1.656 RESID 151 (T): H 7.490 7.490 8.152 -0.662 RESID 152 (S): N 119.700 119.700 116.478 3.222 RESID 152 (S): HA 3.770 3.770 4.142 -0.372 RESID 152 (S): C 177.470 177.470 176.001 1.469 RESID 152 (S): CA 62.450 62.450 61.420 1.030 RESID 152 (S): CB 62.520 62.520 62.754 -0.234 RESID 152 (S): H 8.190 8.190 7.980 0.210 RESID 153 (E): N 119.870 119.870 122.668 -2.798 RESID 153 (E): HA 3.890 3.890 3.963 -0.073 RESID 153 (E): C 180.040 180.040 178.725 1.315 RESID 153 (E): CA 58.700 58.700 59.344 -0.645 RESID 153 (E): CB 28.590 28.590 29.445 -0.855 RESID 153 (E): H 8.350 8.350 7.870 0.480 RESID 154 (M): N 119.430 119.430 117.129 2.301 RESID 154 (M): HA 4.040 4.040 4.159 -0.119 RESID 154 (M): C 177.110 177.110 178.156 -1.046 RESID 154 (M): CA 58.510 58.510 58.738 -0.228 RESID 154 (M): CB 31.430 31.430 32.734 -1.304 RESID 154 (M): H 7.850 7.850 7.559 0.291 RESID 155 (M): N 112.640 112.640 114.116 -1.476 RESID 155 (M): HA 4.340 4.340 4.255 0.085 RESID 155 (M): C 175.530 175.530 177.815 -2.285 RESID 155 (M): CA 53.790 53.790 57.172 -3.382 RESID 155 (M): CB 30.380 30.380 32.032 -1.652 RESID 155 (M): H 7.200 7.200 7.380 -0.180 RESID 156 (K): N 117.050 117.050 116.716 0.334 RESID 156 (K): HA 3.960 3.960 4.258 -0.298 RESID 156 (K): C 176.120 176.120 177.163 -1.043 RESID 156 (K): CA 57.090 57.090 57.356 -0.266 RESID 156 (K): CB 31.960 31.960 32.917 -0.957 RESID 156 (K): H 7.130 7.130 7.636 -0.506 RESID 157 (D): N 119.810 119.810 118.438 1.372 RESID 157 (D): HA 4.860 4.860 4.981 -0.121 RESID 157 (D): C 174.890 174.890 174.502 0.388 RESID 157 (D): CA 50.520 50.520 54.218 -3.698 RESID 157 (D): CB 41.010 41.010 40.508 0.502 RESID 157 (D): H 7.340 7.340 7.747 -0.407 RESID 158 (P): HA 4.130 4.130 4.476 -0.346 RESID 158 (P): CA 64.270 64.270 62.915 1.355 RESID 158 (P): CB 31.770 31.770 32.397 -0.627 RESID 159 (Q): N 117.760 117.760 120.246 -2.486 RESID 159 (Q): HA 4.000 4.000 4.038 -0.038 RESID 159 (Q): C 178.740 178.740 177.947 0.793 RESID 159 (Q): CA 58.220 58.220 58.051 0.169 RESID 159 (Q): CB 27.870 27.870 28.069 -0.199 RESID 159 (Q): H 8.150 8.150 8.769 -0.619 RESID 160 (L): N 123.300 123.300 120.049 3.251 RESID 160 (L): HA 3.970 3.970 4.007 -0.037 RESID 160 (L): C 177.980 177.980 178.144 -0.164 RESID 160 (L): CA 57.050 57.050 57.267 -0.217 RESID 160 (L): CB 40.760 40.760 41.668 -0.908 RESID 160 (L): H 7.110 7.110 7.986 -0.876 RESID 161 (V): N 118.390 118.390 119.422 -1.032 RESID 161 (V): HA 3.110 3.110 3.499 -0.389 RESID 161 (V): C 176.840 176.840 177.660 -0.820 RESID 161 (V): CA 67.700 67.700 66.975 0.725 RESID 161 (V): CB 31.260 31.260 31.331 -0.071 RESID 161 (V): H 7.430 7.430 7.412 0.018 RESID 162 (A): N 117.600 117.600 121.223 -3.623 RESID 162 (A): HA 3.810 3.810 3.945 -0.135 RESID 162 (A): C 180.620 180.620 179.615 1.005 RESID 162 (A): CA 54.720 54.720 55.326 -0.606 RESID 162 (A): CB 17.490 17.490 18.100 -0.610 RESID 162 (A): H 7.500 7.500 7.777 -0.277 RESID 163 (K): N 119.880 119.880 118.522 1.358 RESID 163 (K): HA 3.570 3.570 3.987 -0.417 RESID 163 (K): C 177.800 177.800 179.108 -1.308 RESID 163 (K): CA 58.880 58.880 58.938 -0.058 RESID 163 (K): CB 31.610 31.610 32.033 -0.423 RESID 163 (K): H 7.350 7.350 7.412 -0.062 RESID 164 (L): N 118.020 118.020 119.957 -1.937 RESID 164 (L): HA 3.670 3.670 4.064 -0.394 RESID 164 (L): C 179.380 179.380 179.279 0.101 RESID 164 (L): CA 57.340 57.340 57.722 -0.382 RESID 164 (L): CB 41.660 41.660 41.719 -0.060 RESID 164 (L): H 7.660 7.660 8.140 -0.480 RESID 165 (I): N 118.070 118.070 118.277 -0.207 RESID 165 (I): HA 3.510 3.510 3.656 -0.146 RESID 165 (I): C 179.570 179.570 178.193 1.377 RESID 165 (I): CA 64.450 64.450 65.513 -1.063 RESID 165 (I): CB 37.310 37.310 37.456 -0.146 RESID 165 (I): H 8.030 8.030 7.971 0.059 RESID 166 (G): N 107.970 107.970 108.064 -0.094 RESID 166 (G): C 176.470 176.470 175.720 0.750 RESID 166 (G): CA 46.410 46.410 46.968 -0.558 RESID 166 (G): H 7.590 7.590 7.639 -0.049 RESID 167 (Y): N 121.270 121.270 122.334 -1.064 RESID 167 (Y): HA 4.190 4.190 4.208 -0.018 RESID 167 (Y): C 176.470 176.470 176.228 0.242 RESID 167 (Y): CA 57.130 57.130 60.482 -3.352 RESID 167 (Y): CB 35.950 35.950 38.244 -2.294 RESID 167 (Y): H 7.350 7.350 7.919 -0.569 RESID 168 (K): N 116.520 116.520 116.167 0.353 RESID 168 (K): HA 3.820 3.820 4.041 -0.221 RESID 168 (K): C 177.810 177.810 177.922 -0.112 RESID 168 (K): CA 59.390 59.390 58.462 0.928 RESID 168 (K): CB 31.580 31.580 32.745 -1.165 RESID 168 (K): H 7.460 7.460 8.244 -0.784 RESID 169 (Q): N 113.750 113.750 116.064 -2.314 RESID 169 (Q): HA 4.220 4.220 4.174 0.046 RESID 169 (Q): C 175.840 175.840 177.286 -1.446 RESID 169 (Q): CA 56.230 56.230 58.197 -1.967 RESID 169 (Q): CB 29.290 29.290 29.335 -0.045 RESID 169 (Q): H 7.220 7.220 7.702 -0.482 RESID 170 (N): N 114.130 114.130 116.072 -1.942 RESID 170 (N): HA 5.050 5.050 4.982 0.068 RESID 170 (N): C 172.200 172.200 173.642 -1.442 RESID 170 (N): CA 50.780 50.780 53.452 -2.672 RESID 170 (N): CB 38.380 38.380 39.882 -1.502 RESID 170 (N): H 7.580 7.580 7.605 -0.025 RESID 171 (P): HA 4.130 4.130 4.694 -0.564 RESID 171 (P): CA 64.800 64.800 62.221 2.579 RESID 171 (P): CB 31.360 31.360 31.784 -0.424 RESID 172 (Q): N 115.570 115.570 123.926 -8.356 RESID 172 (Q): HA 3.770 3.770 3.856 -0.086 RESID 172 (Q): C 177.360 177.360 177.633 -0.273 RESID 172 (Q): CA 57.950 57.950 58.253 -0.303 RESID 172 (Q): CB 27.050 27.050 27.655 -0.605 RESID 172 (Q): H 8.160 8.160 8.706 -0.546 RESID 173 (A): N 121.420 121.420 121.620 -0.200 RESID 173 (A): HA 4.050 4.050 4.167 -0.117 RESID 173 (A): C 178.090 178.090 179.453 -1.363 RESID 173 (A): CA 53.490 53.490 54.305 -0.815 RESID 173 (A): CB 18.450 18.450 17.619 0.832 RESID 173 (A): H 7.470 7.470 8.262 -0.792 RESID 174 (I): N 118.050 118.050 118.688 -0.638 RESID 174 (I): HA 3.180 3.180 3.868 -0.688 RESID 174 (I): C 176.250 176.250 177.863 -1.613 RESID 174 (I): CA 64.030 64.030 64.046 -0.017 RESID 174 (I): CB 37.280 37.280 37.074 0.206 RESID 174 (I): H 7.150 7.150 7.340 -0.190 RESID 175 (G): N 105.390 105.390 106.624 -1.234 RESID 175 (G): C 174.220 174.220 176.007 -1.787 RESID 175 (G): CA 46.700 46.700 47.040 -0.340 RESID 175 (G): H 7.550 7.550 7.788 -0.238 RESID 176 (Q): N 116.230 116.230 118.673 -2.443 RESID 176 (Q): HA 4.210 4.210 4.590 -0.380 RESID 176 (Q): C 178.120 178.120 178.323 -0.203 RESID 176 (Q): CA 57.320 57.320 58.017 -0.697 RESID 176 (Q): CB 28.630 28.630 29.208 -0.578 RESID 176 (Q): H 7.390 7.390 7.992 -0.602 RESID 177 (D): N 120.000 120.000 120.986 -0.986 RESID 177 (D): HA 4.420 4.420 4.638 -0.218 RESID 177 (D): C 177.950 177.950 178.291 -0.341 RESID 177 (D): CA 55.840 55.840 55.990 -0.150 RESID 177 (D): CB 40.310 40.310 40.846 -0.536 RESID 177 (D): H 7.870 7.870 7.880 -0.010 RESID 178 (L): N 120.010 120.010 120.349 -0.339 RESID 178 (L): HA 3.650 3.650 4.013 -0.363 RESID 178 (L): C 175.810 175.810 178.690 -2.880 RESID 178 (L): CA 57.620 57.620 57.675 -0.055 RESID 178 (L): CB 41.880 41.880 41.777 0.103 RESID 178 (L): H 7.860 7.860 7.564 0.296 RESID 179 (F): N 110.580 110.580 112.170 -1.590 RESID 179 (F): HA 4.230 4.230 4.324 -0.094 RESID 179 (F): C 176.370 176.370 177.475 -1.105 RESID 179 (F): CA 58.730 58.730 60.136 -1.407 RESID 179 (F): CB 38.720 38.720 38.832 -0.112 RESID 179 (F): H 7.210 7.210 7.876 -0.666 RESID 180 (T): N 108.190 108.190 109.476 -1.286 RESID 180 (T): HA 4.300 4.300 4.266 0.034 RESID 180 (T): C 174.400 174.400 175.386 -0.986 RESID 180 (T): CA 62.020 62.020 62.584 -0.564 RESID 180 (T): CB 69.730 69.730 70.057 -0.327 RESID 180 (T): H 7.550 7.550 7.441 0.109 RESID 181 (D): N 120.060 120.060 123.450 -3.390 RESID 181 (D): HA 5.020 5.020 5.110 -0.090 RESID 181 (D): C 174.120 174.120 174.861 -0.741 RESID 181 (D): CA 50.560 50.560 51.019 -0.459 RESID 181 (D): CB 41.190 41.190 42.860 -1.670 RESID 181 (D): H 7.480 7.480 8.010 -0.530 RESID 182 (P): HA 4.320 4.320 4.293 0.027 RESID 182 (P): CA 64.280 64.280 64.925 -0.645 RESID 182 (P): CB 31.980 31.980 32.347 -0.367 RESID 183 (R): N 117.660 117.660 117.733 -0.073 RESID 183 (R): HA 3.960 3.960 4.072 -0.112 RESID 183 (R): C 179.030 179.030 178.501 0.529 RESID 183 (R): CA 59.000 59.000 58.871 0.129 RESID 183 (R): CB 29.750 29.750 29.507 0.243 RESID 183 (R): H 7.920 7.920 8.074 -0.154 RESID 184 (L): N 115.670 115.670 119.523 -3.853 RESID 184 (L): HA 3.850 3.850 3.963 -0.113 RESID 184 (L): C 178.770 178.770 179.141 -0.371 RESID 184 (L): CA 57.110 57.110 57.743 -0.633 RESID 184 (L): CB 41.310 41.310 41.621 -0.311 RESID 184 (L): H 7.750 7.750 8.185 -0.435 RESID 185 (M): N 118.570 118.570 116.162 2.408 RESID 185 (M): HA 4.060 4.060 4.149 -0.089 RESID 185 (M): C 177.540 177.540 178.188 -0.648 RESID 185 (M): CA 58.090 58.090 59.232 -1.142 RESID 185 (M): CB 31.270 31.270 32.263 -0.993 RESID 185 (M): H 7.590 7.590 7.692 -0.102 RESID 186 (T): N 116.390 116.390 117.494 -1.104 RESID 186 (T): HA 3.680 3.680 4.016 -0.336 RESID 186 (T): C 177.440 177.440 176.659 0.781 RESID 186 (T): CA 66.940 66.940 66.371 0.569 RESID 186 (T): CB 68.030 68.030 68.133 -0.103 RESID 186 (T): H 7.180 7.180 7.795 -0.615 RESID 187 (I): N 123.840 123.840 122.802 1.038 RESID 187 (I): HA 3.290 3.290 3.739 -0.449 RESID 187 (I): C 176.660 176.660 178.257 -1.597 RESID 187 (I): CA 65.850 65.850 65.303 0.547 RESID 187 (I): CB 37.640 37.640 37.745 -0.105 RESID 187 (I): H 8.010 8.010 7.979 0.031 RESID 188 (M): N 118.210 118.210 118.375 -0.165 RESID 188 (M): HA 3.910 3.910 4.028 -0.118 RESID 188 (M): C 177.540 177.540 178.419 -0.879 RESID 188 (M): CA 58.530 58.530 57.567 0.963 RESID 188 (M): CB 31.200 31.200 31.258 -0.058 RESID 188 (M): H 8.560 8.560 7.515 1.045 RESID 189 (A): N 119.850 119.850 122.422 -2.572 RESID 189 (A): HA 3.730 3.730 3.891 -0.161 RESID 189 (A): C 179.550 179.550 179.382 0.168 RESID 189 (A): CA 55.470 55.470 55.596 -0.126 RESID 189 (A): CB 17.640 17.640 18.185 -0.545 RESID 189 (A): H 8.210 8.210 8.198 0.012 RESID 190 (T): N 114.570 114.570 114.447 0.123 RESID 190 (T): HA 3.790 3.790 4.255 -0.465 RESID 190 (T): C 177.640 177.640 177.219 0.421 RESID 190 (T): CA 66.690 66.690 65.429 1.261 RESID 190 (T): CB 68.310 68.310 68.267 0.043 RESID 190 (T): H 7.740 7.740 7.643 0.097 RESID 191 (L): N 122.410 122.410 122.507 -0.097 RESID 191 (L): HA 3.930 3.930 3.985 -0.055 RESID 191 (L): C 178.470 178.470 179.701 -1.231 RESID 191 (L): CA 57.120 57.120 57.914 -0.794 RESID 191 (L): CB 41.830 41.830 41.854 -0.024 RESID 191 (L): H 8.180 8.180 7.798 0.382 RESID 192 (M): N 115.320 115.320 117.113 -1.793 RESID 192 (M): HA 4.090 4.090 4.304 -0.214 RESID 192 (M): C 176.090 176.090 178.239 -2.149 RESID 192 (M): CA 56.390 56.390 57.462 -1.072 RESID 192 (M): CB 33.770 33.770 31.952 1.818 RESID 192 (M): H 7.880 7.880 8.468 -0.588 RESID 193 (G): N 107.490 107.490 105.151 2.339 RESID 193 (G): C 174.390 174.390 174.894 -0.504 RESID 193 (G): CA 45.880 45.880 45.131 0.749 RESID 193 (G): H 7.580 7.580 8.110 -0.530 RESID 194 (V): N 118.520 118.520 116.602 1.918 RESID 194 (V): HA 3.940 3.940 3.642 0.298 RESID 194 (V): C 174.760 174.760 176.018 -1.258 RESID 194 (V): CA 61.510 61.510 63.586 -2.076 RESID 194 (V): CB 32.670 32.670 29.453 3.217 RESID 194 (V): H 7.840 7.840 7.394 0.446 RESID 195 (D): N 124.550 124.550 119.145 5.405 RESID 195 (D): HA 4.430 4.430 4.531 -0.101 RESID 195 (D): C 175.140 175.140 177.992 -2.852 RESID 195 (D): CA 53.760 53.760 56.297 -2.537 RESID 195 (D): CB 40.920 40.920 41.609 -0.689 RESID 195 (D): H 8.400 8.400 7.811 0.589 RESID 196 (L): N 123.930 123.930 117.257 6.673 RESID 196 (L): HA 4.200 4.200 3.761 0.439 RESID 196 (L): C 175.950 175.950 176.941 -0.991 RESID 196 (L): CA 54.380 54.380 57.521 -3.141 RESID 196 (L): CB 41.610 41.610 40.231 1.379 RESID 196 (L): H 8.160 8.160 7.732 0.428 N HA C CA CB H RESID 129 (D): -0.647 -0.025 1.062 -0.709 -0.251 -0.044 RESID 130 (L): 0.684 -0.347 0.837 1.315 -3.702 0.117 RESID 131 (G): -0.091 ----- 2.123 -0.293 ----- -0.052 RESID 132 (L): 2.707 -0.562 0.371 3.564 -3.605 0.479 RESID 133 (T): -2.128 -0.293 0.369 -0.087 -0.383 -0.534 RESID 134 (Q): -0.661 0.055 -0.227 -1.169 -0.175 -0.572 RESID 135 (L): 0.947 -0.098 -1.012 0.087 -0.003 0.287 RESID 136 (F): -1.827 -0.085 -2.430 0.797 1.260 0.703 RESID 137 (A): -1.797 0.047 -1.164 -0.913 -0.068 -1.174 RESID 138 (D): -1.147 -0.230 1.560 -0.988 0.414 -0.645 RESID 139 (P): ----- -0.162 ----- 1.163 -0.526 ----- RESID 140 (N): -1.326 0.368 -1.841 -1.669 1.492 -0.049 RESID 141 (L): -0.137 -0.744 -0.408 3.699 -0.169 -1.227 RESID 142 (I): -4.984 -0.244 0.490 -2.676 -3.022 -0.358 RESID 143 (E): 0.568 -0.291 0.444 -0.733 -0.696 -0.579 RESID 144 (N): -0.168 -0.159 1.506 -0.272 -1.292 0.074 RESID 145 (L): 2.076 -0.011 2.066 -0.441 0.266 0.475 RESID 146 (K): 1.301 -0.359 -1.073 0.263 0.172 0.410 RESID 147 (K): -2.080 -0.103 -2.402 -2.157 0.336 -0.510 RESID 148 (N): 6.919 -0.177 0.513 -1.720 -0.337 -0.956 RESID 149 (P): ----- -0.399 ----- 2.623 -2.192 ----- RESID 150 (K): -5.234 0.132 -0.306 -1.744 0.691 -0.303 RESID 151 (T): -4.744 0.345 -0.300 -3.228 1.656 -0.662 RESID 152 (S): 3.222 -0.372 1.469 1.030 -0.234 0.210 RESID 153 (E): -2.798 -0.073 1.315 -0.645 -0.855 0.480 RESID 154 (M): 2.301 -0.119 -1.046 -0.228 -1.304 0.291 RESID 155 (M): -1.476 0.085 -2.285 -3.382 -1.652 -0.180 RESID 156 (K): 0.334 -0.298 -1.043 -0.266 -0.957 -0.506 RESID 157 (D): 1.372 -0.121 0.388 -3.698 0.502 -0.407 RESID 158 (P): ----- -0.346 ----- 1.355 -0.627 ----- RESID 159 (Q): -2.486 -0.038 0.793 0.169 -0.199 -0.619 RESID 160 (L): 3.251 -0.037 -0.164 -0.217 -0.908 -0.876 RESID 161 (V): -1.032 -0.389 -0.820 0.725 -0.071 0.018 RESID 162 (A): -3.623 -0.135 1.005 -0.606 -0.610 -0.277 RESID 163 (K): 1.358 -0.417 -1.308 -0.058 -0.423 -0.062 RESID 164 (L): -1.937 -0.394 0.101 -0.382 -0.060 -0.480 RESID 165 (I): -0.207 -0.146 1.377 -1.063 -0.146 0.059 RESID 166 (G): -0.094 ----- 0.750 -0.558 ----- -0.049 RESID 167 (Y): -1.064 -0.018 0.242 -3.352 -2.294 -0.569 RESID 168 (K): 0.353 -0.221 -0.112 0.928 -1.165 -0.784 RESID 169 (Q): -2.314 0.046 -1.446 -1.967 -0.045 -0.482 RESID 170 (N): -1.942 0.068 -1.442 -2.672 -1.502 -0.025 RESID 171 (P): ----- -0.564 ----- 2.579 -0.424 ----- RESID 172 (Q): -8.356 -0.086 -0.273 -0.303 -0.605 -0.546 RESID 173 (A): -0.200 -0.117 -1.363 -0.815 0.832 -0.792 RESID 174 (I): -0.638 -0.688 -1.613 -0.017 0.206 -0.190 RESID 175 (G): -1.234 ----- -1.787 -0.340 ----- -0.238 RESID 176 (Q): -2.443 -0.380 -0.203 -0.697 -0.578 -0.602 RESID 177 (D): -0.986 -0.218 -0.341 -0.150 -0.536 -0.010 RESID 178 (L): -0.339 -0.363 -2.880 -0.055 0.103 0.296 RESID 179 (F): -1.590 -0.094 -1.105 -1.407 -0.112 -0.666 RESID 180 (T): -1.286 0.034 -0.986 -0.564 -0.327 0.109 RESID 181 (D): -3.390 -0.090 -0.741 -0.459 -1.670 -0.530 RESID 182 (P): ----- 0.027 ----- -0.645 -0.367 ----- RESID 183 (R): -0.073 -0.112 0.529 0.129 0.243 -0.154 RESID 184 (L): -3.853 -0.113 -0.371 -0.633 -0.311 -0.435 RESID 185 (M): 2.408 -0.089 -0.648 -1.142 -0.993 -0.102 RESID 186 (T): -1.104 -0.336 0.781 0.569 -0.103 -0.615 RESID 187 (I): 1.038 -0.449 -1.597 0.547 -0.105 0.031 RESID 188 (M): -0.165 -0.118 -0.879 0.963 -0.058 1.045 RESID 189 (A): -2.572 -0.161 0.168 -0.126 -0.545 0.012 RESID 190 (T): 0.123 -0.465 0.421 1.261 0.043 0.097 RESID 191 (L): -0.097 -0.055 -1.231 -0.794 -0.024 0.382 RESID 192 (M): -1.793 -0.214 -2.149 -1.072 1.818 -0.588 RESID 193 (G): 2.339 ----- -0.504 0.749 ----- -0.530 RESID 194 (V): 1.918 0.298 -1.258 -2.076 3.217 0.446 RESID 195 (D): 5.405 -0.101 -2.852 -2.537 -0.689 0.589 RESID 196 (L): 6.673 0.439 -0.991 -3.141 1.379 0.428 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 63 Average Difference: 0.457 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 73 Average Difference: 0.157 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 63 Average Difference: 0.380 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.550 ppm Count: 69 Average Difference: 0.444 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 65 Average Difference: 0.345 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 63 Average Difference: 0.190 +/- 0.474 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.557 -0.337 RESID 128 (P): CA 63.320 63.320 63.135 0.185 RESID 128 (P): CB 31.680 31.680 32.446 -0.766 RESID 129 (D): N 119.320 119.320 119.210 0.110 RESID 129 (D): HA 4.400 4.400 4.805 -0.405 RESID 129 (D): C 176.120 176.120 174.453 1.667 RESID 129 (D): CA 54.050 54.050 53.925 0.125 RESID 129 (D): CB 40.770 40.770 40.989 -0.219 RESID 129 (D): H 8.310 8.310 8.510 -0.200 RESID 130 (L): N 122.280 122.280 118.264 4.016 RESID 130 (L): HA 4.130 4.130 4.556 -0.426 RESID 130 (L): C 177.280 177.280 176.078 1.202 RESID 130 (L): CA 55.350 55.350 54.188 1.162 RESID 130 (L): CB 41.490 41.490 45.181 -3.691 RESID 130 (L): H 8.080 8.080 7.561 0.519 RESID 131 (G): N 107.830 107.830 107.974 -0.144 RESID 131 (G): C 175.120 175.120 173.182 1.938 RESID 131 (G): CA 45.300 45.300 45.501 -0.201 RESID 131 (G): H 8.180 8.180 8.346 -0.166 RESID 132 (L): N 121.080 121.080 116.252 4.828 RESID 132 (L): HA 3.870 3.870 4.486 -0.616 RESID 132 (L): C 178.000 178.000 177.734 0.266 RESID 132 (L): CA 57.180 57.180 53.677 3.503 RESID 132 (L): CB 41.870 41.870 44.281 -2.411 RESID 132 (L): H 8.150 8.150 7.434 0.716 RESID 133 (T): N 111.580 111.580 113.585 -2.005 RESID 133 (T): HA 3.730 3.730 3.973 -0.243 RESID 133 (T): C 176.530 176.530 176.140 0.390 RESID 133 (T): CA 65.940 65.940 66.240 -0.300 RESID 133 (T): CB 68.130 68.130 68.827 -0.697 RESID 133 (T): H 7.970 7.970 8.706 -0.736 RESID 134 (Q): N 119.490 119.490 120.896 -1.406 RESID 134 (Q): HA 3.990 3.990 3.892 0.098 RESID 134 (Q): C 178.190 178.190 178.096 0.094 RESID 134 (Q): CA 57.930 57.930 58.608 -0.678 RESID 134 (Q): CB 27.850 27.850 28.119 -0.269 RESID 134 (Q): H 7.890 7.890 8.354 -0.464 RESID 135 (L): N 120.170 120.170 118.367 1.803 RESID 135 (L): HA 3.820 3.820 3.943 -0.123 RESID 135 (L): C 177.810 177.810 178.631 -0.821 RESID 135 (L): CA 57.470 57.470 57.229 0.241 RESID 135 (L): CB 41.640 41.640 41.862 -0.222 RESID 135 (L): H 7.600 7.600 7.255 0.345 RESID 136 (F): N 111.950 111.950 113.549 -1.599 RESID 136 (F): HA 4.380 4.380 4.478 -0.098 RESID 136 (F): C 174.990 174.990 177.429 -2.439 RESID 136 (F): CA 58.450 58.450 57.619 0.831 RESID 136 (F): CB 38.570 38.570 37.770 0.799 RESID 136 (F): H 7.410 7.410 6.578 0.832 RESID 137 (A): N 120.230 120.230 122.771 -2.541 RESID 137 (A): HA 4.130 4.130 4.161 -0.031 RESID 137 (A): C 177.090 177.090 178.199 -1.109 RESID 137 (A): CA 52.580 52.580 53.624 -1.044 RESID 137 (A): CB 18.660 18.660 18.659 0.001 RESID 137 (A): H 7.330 7.330 8.582 -1.252 RESID 138 (D): N 119.830 119.830 120.753 -0.923 RESID 138 (D): HA 4.510 4.510 4.714 -0.204 RESID 138 (D): C 176.370 176.370 174.750 1.620 RESID 138 (D): CA 51.960 51.960 52.878 -0.918 RESID 138 (D): CB 41.990 41.990 41.595 0.395 RESID 138 (D): H 6.980 6.980 7.640 -0.660 RESID 139 (P): HA 4.260 4.260 4.372 -0.112 RESID 139 (P): CA 64.350 64.350 62.864 1.486 RESID 139 (P): CB 31.760 31.760 32.374 -0.614 RESID 140 (N): N 116.840 116.840 117.535 -0.695 RESID 140 (N): HA 4.840 4.840 4.482 0.358 RESID 140 (N): C 173.840 173.840 175.349 -1.509 RESID 140 (N): CA 52.380 52.380 54.184 -1.804 RESID 140 (N): CB 38.330 38.330 37.018 1.312 RESID 140 (N): H 8.670 8.670 8.680 -0.010 RESID 141 (L): N 120.290 120.290 120.401 -0.111 RESID 141 (L): HA 3.790 3.790 4.534 -0.744 RESID 141 (L): C 177.120 177.120 177.538 -0.418 RESID 141 (L): CA 59.280 59.280 55.592 3.688 RESID 141 (L): CB 42.980 42.980 43.162 -0.182 RESID 141 (L): H 7.200 7.200 8.429 -1.229 RESID 142 (I): N 115.290 115.290 120.206 -4.916 RESID 142 (I): HA 3.480 3.480 3.724 -0.244 RESID 142 (I): C 177.990 177.990 177.499 0.491 RESID 142 (I): CA 62.690 62.690 65.343 -2.653 RESID 142 (I): CB 34.620 34.620 37.644 -3.024 RESID 142 (I): H 7.940 7.940 8.286 -0.346 RESID 143 (E): N 119.600 119.600 119.024 0.576 RESID 143 (E): HA 3.700 3.700 3.992 -0.292 RESID 143 (E): C 179.170 179.170 178.733 0.437 RESID 143 (E): CA 59.360 59.360 60.085 -0.725 RESID 143 (E): CB 28.520 28.520 29.214 -0.694 RESID 143 (E): H 7.970 7.970 8.542 -0.572 RESID 144 (N): N 117.170 117.170 117.836 -0.666 RESID 144 (N): HA 4.270 4.270 4.447 -0.177 RESID 144 (N): C 179.120 179.120 177.802 1.318 RESID 144 (N): CA 55.490 55.490 55.636 -0.146 RESID 144 (N): CB 36.550 36.550 37.796 -1.246 RESID 144 (N): H 8.450 8.450 8.374 0.076 RESID 145 (L): N 121.060 121.060 119.031 2.029 RESID 145 (L): HA 4.020 4.020 4.028 -0.008 RESID 145 (L): C 180.260 180.260 178.171 2.089 RESID 145 (L): CA 56.620 56.620 57.026 -0.406 RESID 145 (L): CB 41.780 41.780 41.531 0.249 RESID 145 (L): H 7.990 7.990 7.531 0.459 RESID 146 (K): N 118.960 118.960 117.601 1.359 RESID 146 (K): HA 3.610 3.610 3.980 -0.370 RESID 146 (K): C 177.390 177.390 178.105 -0.715 RESID 146 (K): CA 59.640 59.640 59.193 0.447 RESID 146 (K): CB 32.450 32.450 32.324 0.126 RESID 146 (K): H 8.250 8.250 7.814 0.436 RESID 147 (K): N 114.720 114.720 116.410 -1.690 RESID 147 (K): HA 4.110 4.110 4.221 -0.111 RESID 147 (K): C 175.880 175.880 178.334 -2.454 RESID 147 (K): CA 56.210 56.210 58.219 -2.009 RESID 147 (K): CB 33.000 33.000 32.715 0.285 RESID 147 (K): H 7.130 7.130 7.680 -0.550 RESID 148 (N): N 122.180 122.180 115.410 6.770 RESID 148 (N): HA 4.740 4.740 4.916 -0.176 RESID 148 (N): C 174.000 174.000 173.514 0.486 RESID 148 (N): CA 50.970 50.970 52.700 -1.730 RESID 148 (N): CB 38.670 38.670 38.967 -0.297 RESID 148 (N): H 6.930 6.930 7.900 -0.970 RESID 149 (P): HA 4.300 4.300 4.697 -0.397 RESID 149 (P): CA 64.610 64.610 61.994 2.616 RESID 149 (P): CB 32.000 32.000 34.158 -2.158 RESID 150 (K): N 116.060 116.060 121.288 -5.228 RESID 150 (K): HA 4.070 4.070 3.978 0.092 RESID 150 (K): C 178.240 178.240 178.601 -0.361 RESID 150 (K): CA 57.950 57.950 59.741 -1.791 RESID 150 (K): CB 32.590 32.590 31.962 0.628 RESID 150 (K): H 8.520 8.520 8.805 -0.285 RESID 151 (T): N 105.190 105.190 110.636 -5.446 RESID 151 (T): HA 4.390 4.390 4.044 0.346 RESID 151 (T): C 176.090 176.090 176.209 -0.119 RESID 151 (T): CA 61.400 61.400 64.956 -3.556 RESID 151 (T): CB 69.440 69.440 68.234 1.206 RESID 151 (T): H 7.490 7.490 8.131 -0.641 RESID 152 (S): N 119.700 119.700 116.474 3.226 RESID 152 (S): HA 3.770 3.770 4.145 -0.375 RESID 152 (S): C 177.470 177.470 176.008 1.462 RESID 152 (S): CA 62.450 62.450 61.385 1.065 RESID 152 (S): CB 62.520 62.520 62.743 -0.223 RESID 152 (S): H 8.190 8.190 7.944 0.246 RESID 153 (E): N 119.870 119.870 122.671 -2.801 RESID 153 (E): HA 3.890 3.890 3.967 -0.077 RESID 153 (E): C 180.040 180.040 178.706 1.334 RESID 153 (E): CA 58.700 58.700 59.396 -0.696 RESID 153 (E): CB 28.590 28.590 29.452 -0.862 RESID 153 (E): H 8.350 8.350 7.911 0.439 RESID 154 (M): N 119.430 119.430 116.962 2.468 RESID 154 (M): HA 4.040 4.040 4.164 -0.124 RESID 154 (M): C 177.110 177.110 178.164 -1.054 RESID 154 (M): CA 58.510 58.510 58.644 -0.134 RESID 154 (M): CB 31.430 31.430 32.733 -1.303 RESID 154 (M): H 7.850 7.850 7.588 0.262 RESID 155 (M): N 112.640 112.640 114.386 -1.746 RESID 155 (M): HA 4.340 4.340 4.253 0.087 RESID 155 (M): C 175.530 175.530 177.837 -2.307 RESID 155 (M): CA 53.790 53.790 57.182 -3.392 RESID 155 (M): CB 30.380 30.380 32.038 -1.658 RESID 155 (M): H 7.200 7.200 7.349 -0.149 RESID 156 (K): N 117.050 117.050 117.030 0.020 RESID 156 (K): HA 3.960 3.960 4.270 -0.310 RESID 156 (K): C 176.120 176.120 177.079 -0.959 RESID 156 (K): CA 57.090 57.090 57.299 -0.209 RESID 156 (K): CB 31.960 31.960 33.047 -1.087 RESID 156 (K): H 7.130 7.130 7.646 -0.516 RESID 157 (D): N 119.810 119.810 118.283 1.527 RESID 157 (D): HA 4.860 4.860 4.903 -0.043 RESID 157 (D): C 174.890 174.890 174.380 0.510 RESID 157 (D): CA 50.520 50.520 54.429 -3.909 RESID 157 (D): CB 41.010 41.010 40.557 0.452 RESID 157 (D): H 7.340 7.340 7.773 -0.433 RESID 158 (P): HA 4.130 4.130 4.461 -0.331 RESID 158 (P): CA 64.270 64.270 62.811 1.459 RESID 158 (P): CB 31.770 31.770 32.426 -0.656 RESID 159 (Q): N 117.760 117.760 120.255 -2.495 RESID 159 (Q): HA 4.000 4.000 4.042 -0.042 RESID 159 (Q): C 178.740 178.740 177.943 0.797 RESID 159 (Q): CA 58.220 58.220 58.031 0.189 RESID 159 (Q): CB 27.870 27.870 28.080 -0.210 RESID 159 (Q): H 8.150 8.150 8.769 -0.619 RESID 160 (L): N 123.300 123.300 120.190 3.110 RESID 160 (L): HA 3.970 3.970 4.025 -0.055 RESID 160 (L): C 177.980 177.980 178.160 -0.180 RESID 160 (L): CA 57.050 57.050 57.276 -0.226 RESID 160 (L): CB 40.760 40.760 41.640 -0.880 RESID 160 (L): H 7.110 7.110 7.995 -0.885 RESID 161 (V): N 118.390 118.390 119.343 -0.953 RESID 161 (V): HA 3.110 3.110 3.548 -0.438 RESID 161 (V): C 176.840 176.840 177.938 -1.098 RESID 161 (V): CA 67.700 67.700 66.647 1.053 RESID 161 (V): CB 31.260 31.260 30.615 0.645 RESID 161 (V): H 7.430 7.430 7.425 0.005 RESID 162 (A): N 117.600 117.600 121.675 -4.075 RESID 162 (A): HA 3.810 3.810 3.934 -0.124 RESID 162 (A): C 180.620 180.620 179.719 0.901 RESID 162 (A): CA 54.720 54.720 55.370 -0.650 RESID 162 (A): CB 17.490 17.490 18.194 -0.704 RESID 162 (A): H 7.500 7.500 7.830 -0.330 RESID 163 (K): N 119.880 119.880 118.507 1.373 RESID 163 (K): HA 3.570 3.570 3.986 -0.416 RESID 163 (K): C 177.800 177.800 179.121 -1.321 RESID 163 (K): CA 58.880 58.880 58.934 -0.054 RESID 163 (K): CB 31.610 31.610 32.035 -0.425 RESID 163 (K): H 7.350 7.350 7.405 -0.055 RESID 164 (L): N 118.020 118.020 120.004 -1.984 RESID 164 (L): HA 3.670 3.670 4.060 -0.390 RESID 164 (L): C 179.380 179.380 179.213 0.167 RESID 164 (L): CA 57.340 57.340 57.767 -0.427 RESID 164 (L): CB 41.660 41.660 41.704 -0.044 RESID 164 (L): H 7.660 7.660 8.145 -0.485 RESID 165 (I): N 118.070 118.070 118.223 -0.153 RESID 165 (I): HA 3.510 3.510 3.642 -0.132 RESID 165 (I): C 179.570 179.570 178.227 1.343 RESID 165 (I): CA 64.450 64.450 65.498 -1.048 RESID 165 (I): CB 37.310 37.310 37.451 -0.141 RESID 165 (I): H 8.030 8.030 7.983 0.047 RESID 166 (G): N 107.970 107.970 107.972 -0.002 RESID 166 (G): C 176.470 176.470 175.703 0.767 RESID 166 (G): CA 46.410 46.410 46.957 -0.547 RESID 166 (G): H 7.590 7.590 7.621 -0.031 RESID 167 (Y): N 121.270 121.270 122.329 -1.059 RESID 167 (Y): HA 4.190 4.190 4.210 -0.020 RESID 167 (Y): C 176.470 176.470 176.208 0.262 RESID 167 (Y): CA 57.130 57.130 60.397 -3.267 RESID 167 (Y): CB 35.950 35.950 38.219 -2.269 RESID 167 (Y): H 7.350 7.350 7.870 -0.520 RESID 168 (K): N 116.520 116.520 116.084 0.436 RESID 168 (K): HA 3.820 3.820 4.053 -0.233 RESID 168 (K): C 177.810 177.810 177.920 -0.110 RESID 168 (K): CA 59.390 59.390 58.387 1.003 RESID 168 (K): CB 31.580 31.580 32.759 -1.179 RESID 168 (K): H 7.460 7.460 8.257 -0.797 RESID 169 (Q): N 113.750 113.750 115.987 -2.237 RESID 169 (Q): HA 4.220 4.220 4.158 0.062 RESID 169 (Q): C 175.840 175.840 177.299 -1.459 RESID 169 (Q): CA 56.230 56.230 58.181 -1.951 RESID 169 (Q): CB 29.290 29.290 29.357 -0.067 RESID 169 (Q): H 7.220 7.220 7.627 -0.407 RESID 170 (N): N 114.130 114.130 116.204 -2.074 RESID 170 (N): HA 5.050 5.050 4.976 0.074 RESID 170 (N): C 172.200 172.200 173.644 -1.444 RESID 170 (N): CA 50.780 50.780 53.133 -2.353 RESID 170 (N): CB 38.380 38.380 39.598 -1.218 RESID 170 (N): H 7.580 7.580 7.657 -0.077 RESID 171 (P): HA 4.130 4.130 4.714 -0.584 RESID 171 (P): CA 64.800 64.800 62.203 2.597 RESID 171 (P): CB 31.360 31.360 31.880 -0.520 RESID 172 (Q): N 115.570 115.570 122.952 -7.382 RESID 172 (Q): HA 3.770 3.770 3.774 -0.004 RESID 172 (Q): C 177.360 177.360 177.599 -0.239 RESID 172 (Q): CA 57.950 57.950 58.147 -0.197 RESID 172 (Q): CB 27.050 27.050 27.886 -0.836 RESID 172 (Q): H 8.160 8.160 8.700 -0.540 RESID 173 (A): N 121.420 121.420 121.585 -0.165 RESID 173 (A): HA 4.050 4.050 4.174 -0.124 RESID 173 (A): C 178.090 178.090 179.463 -1.373 RESID 173 (A): CA 53.490 53.490 54.308 -0.818 RESID 173 (A): CB 18.450 18.450 17.637 0.813 RESID 173 (A): H 7.470 7.470 8.268 -0.798 RESID 174 (I): N 118.050 118.050 118.710 -0.660 RESID 174 (I): HA 3.180 3.180 3.889 -0.709 RESID 174 (I): C 176.250 176.250 177.870 -1.620 RESID 174 (I): CA 64.030 64.030 64.049 -0.019 RESID 174 (I): CB 37.280 37.280 37.102 0.178 RESID 174 (I): H 7.150 7.150 7.340 -0.190 RESID 175 (G): N 105.390 105.390 106.861 -1.471 RESID 175 (G): C 174.220 174.220 176.250 -2.030 RESID 175 (G): CA 46.700 46.700 47.117 -0.417 RESID 175 (G): H 7.550 7.550 7.821 -0.271 RESID 176 (Q): N 116.230 116.230 118.447 -2.217 RESID 176 (Q): HA 4.210 4.210 4.714 -0.504 RESID 176 (Q): C 178.120 178.120 178.259 -0.139 RESID 176 (Q): CA 57.320 57.320 58.002 -0.682 RESID 176 (Q): CB 28.630 28.630 28.868 -0.238 RESID 176 (Q): H 7.390 7.390 8.017 -0.627 RESID 177 (D): N 120.000 120.000 121.205 -1.205 RESID 177 (D): HA 4.420 4.420 4.669 -0.249 RESID 177 (D): C 177.950 177.950 178.450 -0.500 RESID 177 (D): CA 55.840 55.840 56.070 -0.230 RESID 177 (D): CB 40.310 40.310 40.907 -0.597 RESID 177 (D): H 7.870 7.870 7.929 -0.059 RESID 178 (L): N 120.010 120.010 120.325 -0.315 RESID 178 (L): HA 3.650 3.650 3.985 -0.335 RESID 178 (L): C 175.810 175.810 178.247 -2.437 RESID 178 (L): CA 57.620 57.620 57.781 -0.161 RESID 178 (L): CB 41.880 41.880 41.676 0.204 RESID 178 (L): H 7.860 7.860 7.604 0.256 RESID 179 (F): N 110.580 110.580 113.823 -3.243 RESID 179 (F): HA 4.230 4.230 4.323 -0.093 RESID 179 (F): C 176.370 176.370 178.016 -1.646 RESID 179 (F): CA 58.730 58.730 60.495 -1.765 RESID 179 (F): CB 38.720 38.720 38.902 -0.182 RESID 179 (F): H 7.210 7.210 7.845 -0.635 RESID 180 (T): N 108.190 108.190 107.820 0.370 RESID 180 (T): HA 4.300 4.300 4.301 -0.001 RESID 180 (T): C 174.400 174.400 174.966 -0.566 RESID 180 (T): CA 62.020 62.020 62.861 -0.841 RESID 180 (T): CB 69.730 69.730 69.775 -0.045 RESID 180 (T): H 7.550 7.550 7.471 0.079 RESID 181 (D): N 120.060 120.060 123.033 -2.973 RESID 181 (D): HA 5.020 5.020 5.086 -0.066 RESID 181 (D): C 174.120 174.120 175.228 -1.108 RESID 181 (D): CA 50.560 50.560 50.469 0.091 RESID 181 (D): CB 41.190 41.190 43.076 -1.886 RESID 181 (D): H 7.480 7.480 8.002 -0.522 RESID 182 (P): HA 4.320 4.320 4.332 -0.012 RESID 182 (P): CA 64.280 64.280 64.884 -0.604 RESID 182 (P): CB 31.980 31.980 32.640 -0.660 RESID 183 (R): N 117.660 117.660 118.367 -0.707 RESID 183 (R): HA 3.960 3.960 4.105 -0.145 RESID 183 (R): C 179.030 179.030 178.684 0.346 RESID 183 (R): CA 59.000 59.000 58.817 0.183 RESID 183 (R): CB 29.750 29.750 29.378 0.371 RESID 183 (R): H 7.920 7.920 7.994 -0.074 RESID 184 (L): N 115.670 115.670 119.434 -3.764 RESID 184 (L): HA 3.850 3.850 3.972 -0.122 RESID 184 (L): C 178.770 178.770 179.107 -0.337 RESID 184 (L): CA 57.110 57.110 57.718 -0.608 RESID 184 (L): CB 41.310 41.310 41.592 -0.282 RESID 184 (L): H 7.750 7.750 8.204 -0.454 RESID 185 (M): N 118.570 118.570 116.486 2.084 RESID 185 (M): HA 4.060 4.060 4.142 -0.082 RESID 185 (M): C 177.540 177.540 178.103 -0.563 RESID 185 (M): CA 58.090 58.090 59.334 -1.244 RESID 185 (M): CB 31.270 31.270 32.195 -0.925 RESID 185 (M): H 7.590 7.590 7.688 -0.098 RESID 186 (T): N 116.390 116.390 117.462 -1.072 RESID 186 (T): HA 3.680 3.680 3.997 -0.317 RESID 186 (T): C 177.440 177.440 176.386 1.054 RESID 186 (T): CA 66.940 66.940 67.269 -0.329 RESID 186 (T): CB 68.030 68.030 68.228 -0.198 RESID 186 (T): H 7.180 7.180 7.809 -0.629 RESID 187 (I): N 123.840 123.840 122.124 1.716 RESID 187 (I): HA 3.290 3.290 3.754 -0.464 RESID 187 (I): C 176.660 176.660 178.038 -1.378 RESID 187 (I): CA 65.850 65.850 65.511 0.339 RESID 187 (I): CB 37.640 37.640 37.881 -0.241 RESID 187 (I): H 8.010 8.010 7.815 0.195 RESID 188 (M): N 118.210 118.210 118.270 -0.060 RESID 188 (M): HA 3.910 3.910 4.000 -0.090 RESID 188 (M): C 177.540 177.540 178.446 -0.906 RESID 188 (M): CA 58.530 58.530 58.886 -0.356 RESID 188 (M): CB 31.200 31.200 31.516 -0.316 RESID 188 (M): H 8.560 8.560 7.424 1.136 RESID 189 (A): N 119.850 119.850 122.438 -2.588 RESID 189 (A): HA 3.730 3.730 3.886 -0.156 RESID 189 (A): C 179.550 179.550 179.486 0.064 RESID 189 (A): CA 55.470 55.470 55.530 -0.060 RESID 189 (A): CB 17.640 17.640 18.178 -0.538 RESID 189 (A): H 8.210 8.210 8.216 -0.006 RESID 190 (T): N 114.570 114.570 113.878 0.692 RESID 190 (T): HA 3.790 3.790 3.990 -0.200 RESID 190 (T): C 177.640 177.640 176.675 0.965 RESID 190 (T): CA 66.690 66.690 65.624 1.066 RESID 190 (T): CB 68.310 68.310 68.163 0.147 RESID 190 (T): H 7.740 7.740 7.675 0.065 RESID 191 (L): N 122.410 122.410 122.579 -0.169 RESID 191 (L): HA 3.930 3.930 3.963 -0.033 RESID 191 (L): C 178.470 178.470 179.886 -1.416 RESID 191 (L): CA 57.120 57.120 58.099 -0.979 RESID 191 (L): CB 41.830 41.830 41.720 0.110 RESID 191 (L): H 8.180 8.180 7.690 0.490 RESID 192 (M): N 115.320 115.320 117.166 -1.846 RESID 192 (M): HA 4.090 4.090 4.305 -0.215 RESID 192 (M): C 176.090 176.090 178.286 -2.196 RESID 192 (M): CA 56.390 56.390 57.375 -0.985 RESID 192 (M): CB 33.770 33.770 31.831 1.939 RESID 192 (M): H 7.880 7.880 8.449 -0.569 RESID 193 (G): N 107.490 107.490 105.214 2.276 RESID 193 (G): C 174.390 174.390 174.868 -0.478 RESID 193 (G): CA 45.880 45.880 44.984 0.896 RESID 193 (G): H 7.580 7.580 8.164 -0.584 RESID 194 (V): N 118.520 118.520 116.661 1.859 RESID 194 (V): HA 3.940 3.940 3.634 0.306 RESID 194 (V): C 174.760 174.760 174.829 -0.069 RESID 194 (V): CA 61.510 61.510 63.501 -1.990 RESID 194 (V): CB 32.670 32.670 30.076 2.594 RESID 194 (V): H 7.840 7.840 7.396 0.444 RESID 195 (D): N 124.550 124.550 116.928 7.622 RESID 195 (D): HA 4.430 4.430 4.317 0.113 RESID 195 (D): C 175.140 175.140 176.217 -1.077 RESID 195 (D): CA 53.760 53.760 55.938 -2.178 RESID 195 (D): CB 40.920 40.920 39.891 1.029 RESID 195 (D): H 8.400 8.400 8.038 0.362 RESID 196 (L): N 123.930 123.930 118.777 5.153 RESID 196 (L): HA 4.200 4.200 4.207 -0.007 RESID 196 (L): C 175.950 175.950 177.967 -2.017 RESID 196 (L): CA 54.380 54.380 56.166 -1.786 RESID 196 (L): CB 41.610 41.610 42.530 -0.920 RESID 196 (L): H 8.160 8.160 7.383 0.777 N HA C CA CB H RESID 129 (D): 0.110 -0.405 1.667 0.125 -0.219 -0.200 RESID 130 (L): 4.016 -0.426 1.202 1.162 -3.691 0.519 RESID 131 (G): -0.144 ----- 1.938 -0.201 ----- -0.166 RESID 132 (L): 4.828 -0.616 0.266 3.503 -2.411 0.716 RESID 133 (T): -2.005 -0.243 0.390 -0.300 -0.697 -0.736 RESID 134 (Q): -1.406 0.098 0.094 -0.678 -0.269 -0.464 RESID 135 (L): 1.803 -0.123 -0.821 0.241 -0.222 0.345 RESID 136 (F): -1.599 -0.098 -2.439 0.831 0.799 0.832 RESID 137 (A): -2.541 -0.031 -1.109 -1.044 0.001 -1.252 RESID 138 (D): -0.923 -0.204 1.620 -0.918 0.395 -0.660 RESID 139 (P): ----- -0.112 ----- 1.486 -0.614 ----- RESID 140 (N): -0.695 0.358 -1.509 -1.804 1.312 -0.010 RESID 141 (L): -0.111 -0.744 -0.418 3.688 -0.182 -1.229 RESID 142 (I): -4.916 -0.244 0.491 -2.653 -3.024 -0.346 RESID 143 (E): 0.576 -0.292 0.437 -0.725 -0.694 -0.572 RESID 144 (N): -0.666 -0.177 1.318 -0.146 -1.246 0.076 RESID 145 (L): 2.029 -0.008 2.089 -0.406 0.249 0.459 RESID 146 (K): 1.359 -0.370 -0.715 0.447 0.126 0.436 RESID 147 (K): -1.690 -0.111 -2.454 -2.009 0.285 -0.550 RESID 148 (N): 6.770 -0.176 0.486 -1.730 -0.297 -0.970 RESID 149 (P): ----- -0.397 ----- 2.616 -2.158 ----- RESID 150 (K): -5.228 0.092 -0.361 -1.791 0.628 -0.285 RESID 151 (T): -5.446 0.346 -0.119 -3.556 1.206 -0.641 RESID 152 (S): 3.226 -0.375 1.462 1.065 -0.223 0.246 RESID 153 (E): -2.801 -0.077 1.334 -0.696 -0.862 0.439 RESID 154 (M): 2.468 -0.124 -1.054 -0.134 -1.303 0.262 RESID 155 (M): -1.746 0.087 -2.307 -3.392 -1.658 -0.149 RESID 156 (K): 0.020 -0.310 -0.959 -0.209 -1.087 -0.516 RESID 157 (D): 1.527 -0.043 0.510 -3.909 0.452 -0.433 RESID 158 (P): ----- -0.331 ----- 1.459 -0.656 ----- RESID 159 (Q): -2.495 -0.042 0.797 0.189 -0.210 -0.619 RESID 160 (L): 3.110 -0.055 -0.180 -0.226 -0.880 -0.885 RESID 161 (V): -0.953 -0.438 -1.098 1.053 0.645 0.005 RESID 162 (A): -4.075 -0.124 0.901 -0.650 -0.704 -0.330 RESID 163 (K): 1.373 -0.416 -1.321 -0.054 -0.425 -0.055 RESID 164 (L): -1.984 -0.390 0.167 -0.427 -0.044 -0.485 RESID 165 (I): -0.153 -0.132 1.343 -1.048 -0.141 0.047 RESID 166 (G): -0.002 ----- 0.767 -0.547 ----- -0.031 RESID 167 (Y): -1.059 -0.020 0.262 -3.267 -2.269 -0.520 RESID 168 (K): 0.436 -0.233 -0.110 1.003 -1.179 -0.797 RESID 169 (Q): -2.237 0.062 -1.459 -1.951 -0.067 -0.407 RESID 170 (N): -2.074 0.074 -1.444 -2.353 -1.218 -0.077 RESID 171 (P): ----- -0.584 ----- 2.597 -0.520 ----- RESID 172 (Q): -7.382 -0.004 -0.239 -0.197 -0.836 -0.540 RESID 173 (A): -0.165 -0.124 -1.373 -0.818 0.813 -0.798 RESID 174 (I): -0.660 -0.709 -1.620 -0.019 0.178 -0.190 RESID 175 (G): -1.471 ----- -2.030 -0.417 ----- -0.271 RESID 176 (Q): -2.217 -0.504 -0.139 -0.682 -0.238 -0.627 RESID 177 (D): -1.205 -0.249 -0.500 -0.230 -0.597 -0.059 RESID 178 (L): -0.315 -0.335 -2.437 -0.161 0.204 0.256 RESID 179 (F): -3.243 -0.093 -1.646 -1.765 -0.182 -0.635 RESID 180 (T): 0.370 -0.001 -0.566 -0.841 -0.045 0.079 RESID 181 (D): -2.973 -0.066 -1.108 0.091 -1.886 -0.522 RESID 182 (P): ----- -0.012 ----- -0.604 -0.660 ----- RESID 183 (R): -0.707 -0.145 0.346 0.183 0.371 -0.074 RESID 184 (L): -3.764 -0.122 -0.337 -0.608 -0.282 -0.454 RESID 185 (M): 2.084 -0.082 -0.563 -1.244 -0.925 -0.098 RESID 186 (T): -1.072 -0.317 1.054 -0.329 -0.198 -0.629 RESID 187 (I): 1.716 -0.464 -1.378 0.339 -0.241 0.195 RESID 188 (M): -0.060 -0.090 -0.906 -0.356 -0.316 1.136 RESID 189 (A): -2.588 -0.156 0.064 -0.060 -0.538 -0.006 RESID 190 (T): 0.692 -0.200 0.965 1.066 0.147 0.065 RESID 191 (L): -0.169 -0.033 -1.416 -0.979 0.110 0.490 RESID 192 (M): -1.846 -0.215 -2.196 -0.985 1.939 -0.569 RESID 193 (G): 2.276 ----- -0.478 0.896 ----- -0.584 RESID 194 (V): 1.859 0.306 -0.069 -1.990 2.594 0.444 RESID 195 (D): 7.622 0.113 -1.077 -2.178 1.029 0.362 RESID 196 (L): 5.153 -0.007 -2.017 -1.786 -0.920 0.777 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 63 Average Difference: 0.339 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 73 Average Difference: 0.165 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 63 Average Difference: 0.317 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 69 Average Difference: 0.418 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 65 Average Difference: 0.374 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 63 Average Difference: 0.179 +/- 0.506 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.596 -0.376 RESID 128 (P): CA 63.320 63.320 62.751 0.569 RESID 128 (P): CB 31.680 31.680 32.501 -0.821 RESID 129 (D): N 119.320 119.320 120.037 -0.717 RESID 129 (D): HA 4.400 4.400 4.623 -0.223 RESID 129 (D): C 176.120 176.120 175.817 0.303 RESID 129 (D): CA 54.050 54.050 54.012 0.038 RESID 129 (D): CB 40.770 40.770 40.675 0.095 RESID 129 (D): H 8.310 8.310 8.353 -0.043 RESID 130 (L): N 122.280 122.280 117.169 5.111 RESID 130 (L): HA 4.130 4.130 3.900 0.230 RESID 130 (L): C 177.280 177.280 177.689 -0.409 RESID 130 (L): CA 55.350 55.350 55.357 -0.007 RESID 130 (L): CB 41.490 41.490 42.244 -0.754 RESID 130 (L): H 8.080 8.080 7.554 0.526 RESID 131 (G): N 107.830 107.830 106.470 1.360 RESID 131 (G): C 175.120 175.120 172.966 2.154 RESID 131 (G): CA 45.300 45.300 45.456 -0.156 RESID 131 (G): H 8.180 8.180 8.319 -0.139 RESID 132 (L): N 121.080 121.080 117.812 3.268 RESID 132 (L): HA 3.870 3.870 4.441 -0.571 RESID 132 (L): C 178.000 178.000 177.513 0.487 RESID 132 (L): CA 57.180 57.180 53.470 3.710 RESID 132 (L): CB 41.870 41.870 45.214 -3.344 RESID 132 (L): H 8.150 8.150 7.685 0.465 RESID 133 (T): N 111.580 111.580 114.074 -2.494 RESID 133 (T): HA 3.730 3.730 4.043 -0.313 RESID 133 (T): C 176.530 176.530 176.022 0.508 RESID 133 (T): CA 65.940 65.940 66.109 -0.169 RESID 133 (T): CB 68.130 68.130 68.465 -0.335 RESID 133 (T): H 7.970 7.970 8.700 -0.730 RESID 134 (Q): N 119.490 119.490 121.512 -2.022 RESID 134 (Q): HA 3.990 3.990 3.914 0.076 RESID 134 (Q): C 178.190 178.190 178.319 -0.129 RESID 134 (Q): CA 57.930 57.930 58.760 -0.830 RESID 134 (Q): CB 27.850 27.850 27.843 0.007 RESID 134 (Q): H 7.890 7.890 8.347 -0.457 RESID 135 (L): N 120.170 120.170 119.080 1.090 RESID 135 (L): HA 3.820 3.820 3.922 -0.102 RESID 135 (L): C 177.810 177.810 178.850 -1.040 RESID 135 (L): CA 57.470 57.470 57.353 0.117 RESID 135 (L): CB 41.640 41.640 41.652 -0.012 RESID 135 (L): H 7.600 7.600 7.281 0.319 RESID 136 (F): N 111.950 111.950 113.759 -1.809 RESID 136 (F): HA 4.380 4.380 4.473 -0.093 RESID 136 (F): C 174.990 174.990 177.433 -2.443 RESID 136 (F): CA 58.450 58.450 57.649 0.801 RESID 136 (F): CB 38.570 38.570 37.328 1.242 RESID 136 (F): H 7.410 7.410 6.704 0.706 RESID 137 (A): N 120.230 120.230 122.012 -1.782 RESID 137 (A): HA 4.130 4.130 4.148 -0.018 RESID 137 (A): C 177.090 177.090 178.195 -1.105 RESID 137 (A): CA 52.580 52.580 53.545 -0.965 RESID 137 (A): CB 18.660 18.660 18.731 -0.071 RESID 137 (A): H 7.330 7.330 8.552 -1.222 RESID 138 (D): N 119.830 119.830 120.779 -0.949 RESID 138 (D): HA 4.510 4.510 4.688 -0.178 RESID 138 (D): C 176.370 176.370 174.973 1.397 RESID 138 (D): CA 51.960 51.960 53.010 -1.050 RESID 138 (D): CB 41.990 41.990 41.579 0.411 RESID 138 (D): H 6.980 6.980 7.644 -0.664 RESID 139 (P): HA 4.260 4.260 4.421 -0.161 RESID 139 (P): CA 64.350 64.350 63.067 1.283 RESID 139 (P): CB 31.760 31.760 32.337 -0.577 RESID 140 (N): N 116.840 116.840 118.107 -1.267 RESID 140 (N): HA 4.840 4.840 4.471 0.369 RESID 140 (N): C 173.840 173.840 175.634 -1.794 RESID 140 (N): CA 52.380 52.380 54.051 -1.671 RESID 140 (N): CB 38.330 38.330 36.811 1.519 RESID 140 (N): H 8.670 8.670 8.728 -0.058 RESID 141 (L): N 120.290 120.290 120.211 0.079 RESID 141 (L): HA 3.790 3.790 4.540 -0.750 RESID 141 (L): C 177.120 177.120 177.489 -0.369 RESID 141 (L): CA 59.280 59.280 55.583 3.697 RESID 141 (L): CB 42.980 42.980 43.167 -0.187 RESID 141 (L): H 7.200 7.200 8.355 -1.155 RESID 142 (I): N 115.290 115.290 120.720 -5.430 RESID 142 (I): HA 3.480 3.480 3.667 -0.187 RESID 142 (I): C 177.990 177.990 177.507 0.483 RESID 142 (I): CA 62.690 62.690 65.444 -2.754 RESID 142 (I): CB 34.620 34.620 37.772 -3.152 RESID 142 (I): H 7.940 7.940 8.429 -0.489 RESID 143 (E): N 119.600 119.600 119.062 0.538 RESID 143 (E): HA 3.700 3.700 3.998 -0.298 RESID 143 (E): C 179.170 179.170 178.784 0.386 RESID 143 (E): CA 59.360 59.360 60.184 -0.824 RESID 143 (E): CB 28.520 28.520 29.209 -0.689 RESID 143 (E): H 7.970 7.970 8.578 -0.608 RESID 144 (N): N 117.170 117.170 118.042 -0.872 RESID 144 (N): HA 4.270 4.270 4.456 -0.186 RESID 144 (N): C 179.120 179.120 177.802 1.318 RESID 144 (N): CA 55.490 55.490 55.645 -0.155 RESID 144 (N): CB 36.550 36.550 37.818 -1.268 RESID 144 (N): H 8.450 8.450 8.363 0.087 RESID 145 (L): N 121.060 121.060 120.302 0.758 RESID 145 (L): HA 4.020 4.020 3.992 0.028 RESID 145 (L): C 180.260 180.260 178.461 1.799 RESID 145 (L): CA 56.620 56.620 57.483 -0.863 RESID 145 (L): CB 41.780 41.780 41.572 0.208 RESID 145 (L): H 7.990 7.990 7.656 0.334 RESID 146 (K): N 118.960 118.960 118.120 0.840 RESID 146 (K): HA 3.610 3.610 3.993 -0.383 RESID 146 (K): C 177.390 177.390 178.361 -0.971 RESID 146 (K): CA 59.640 59.640 59.252 0.388 RESID 146 (K): CB 32.450 32.450 32.398 0.052 RESID 146 (K): H 8.250 8.250 7.957 0.293 RESID 147 (K): N 114.720 114.720 115.691 -0.971 RESID 147 (K): HA 4.110 4.110 4.245 -0.135 RESID 147 (K): C 175.880 175.880 177.651 -1.771 RESID 147 (K): CA 56.210 56.210 58.232 -2.022 RESID 147 (K): CB 33.000 33.000 32.981 0.019 RESID 147 (K): H 7.130 7.130 7.626 -0.496 RESID 148 (N): N 122.180 122.180 116.561 5.619 RESID 148 (N): HA 4.740 4.740 4.930 -0.190 RESID 148 (N): C 174.000 174.000 173.275 0.725 RESID 148 (N): CA 50.970 50.970 53.041 -2.071 RESID 148 (N): CB 38.670 38.670 39.712 -1.042 RESID 148 (N): H 6.930 6.930 7.844 -0.914 RESID 149 (P): HA 4.300 4.300 4.730 -0.430 RESID 149 (P): CA 64.610 64.610 61.810 2.800 RESID 149 (P): CB 32.000 32.000 34.543 -2.543 RESID 150 (K): N 116.060 116.060 121.150 -5.090 RESID 150 (K): HA 4.070 4.070 3.946 0.124 RESID 150 (K): C 178.240 178.240 178.309 -0.069 RESID 150 (K): CA 57.950 57.950 59.770 -1.820 RESID 150 (K): CB 32.590 32.590 31.826 0.764 RESID 150 (K): H 8.520 8.520 8.829 -0.309 RESID 151 (T): N 105.190 105.190 110.435 -5.245 RESID 151 (T): HA 4.390 4.390 4.105 0.285 RESID 151 (T): C 176.090 176.090 176.003 0.087 RESID 151 (T): CA 61.400 61.400 64.716 -3.316 RESID 151 (T): CB 69.440 69.440 67.692 1.748 RESID 151 (T): H 7.490 7.490 8.211 -0.721 RESID 152 (S): N 119.700 119.700 117.019 2.681 RESID 152 (S): HA 3.770 3.770 4.163 -0.393 RESID 152 (S): C 177.470 177.470 176.143 1.327 RESID 152 (S): CA 62.450 62.450 61.353 1.097 RESID 152 (S): CB 62.520 62.520 62.595 -0.075 RESID 152 (S): H 8.190 8.190 7.962 0.228 RESID 153 (E): N 119.870 119.870 122.992 -3.122 RESID 153 (E): HA 3.890 3.890 3.947 -0.057 RESID 153 (E): C 180.040 180.040 178.701 1.339 RESID 153 (E): CA 58.700 58.700 59.520 -0.820 RESID 153 (E): CB 28.590 28.590 29.447 -0.857 RESID 153 (E): H 8.350 8.350 7.775 0.575 RESID 154 (M): N 119.430 119.430 117.151 2.279 RESID 154 (M): HA 4.040 4.040 4.154 -0.114 RESID 154 (M): C 177.110 177.110 178.106 -0.996 RESID 154 (M): CA 58.510 58.510 58.796 -0.286 RESID 154 (M): CB 31.430 31.430 32.758 -1.328 RESID 154 (M): H 7.850 7.850 7.623 0.227 RESID 155 (M): N 112.640 112.640 114.551 -1.911 RESID 155 (M): HA 4.340 4.340 4.256 0.084 RESID 155 (M): C 175.530 175.530 177.904 -2.374 RESID 155 (M): CA 53.790 53.790 57.313 -3.523 RESID 155 (M): CB 30.380 30.380 31.862 -1.482 RESID 155 (M): H 7.200 7.200 7.362 -0.162 RESID 156 (K): N 117.050 117.050 117.046 0.004 RESID 156 (K): HA 3.960 3.960 4.251 -0.291 RESID 156 (K): C 176.120 176.120 177.207 -1.087 RESID 156 (K): CA 57.090 57.090 57.662 -0.572 RESID 156 (K): CB 31.960 31.960 32.996 -1.036 RESID 156 (K): H 7.130 7.130 7.696 -0.566 RESID 157 (D): N 119.810 119.810 118.511 1.299 RESID 157 (D): HA 4.860 4.860 4.981 -0.121 RESID 157 (D): C 174.890 174.890 174.518 0.372 RESID 157 (D): CA 50.520 50.520 54.381 -3.861 RESID 157 (D): CB 41.010 41.010 40.737 0.273 RESID 157 (D): H 7.340 7.340 7.733 -0.393 RESID 158 (P): HA 4.130 4.130 4.467 -0.337 RESID 158 (P): CA 64.270 64.270 62.963 1.307 RESID 158 (P): CB 31.770 31.770 32.381 -0.611 RESID 159 (Q): N 117.760 117.760 120.261 -2.501 RESID 159 (Q): HA 4.000 4.000 4.039 -0.039 RESID 159 (Q): C 178.740 178.740 177.948 0.792 RESID 159 (Q): CA 58.220 58.220 58.064 0.156 RESID 159 (Q): CB 27.870 27.870 28.073 -0.203 RESID 159 (Q): H 8.150 8.150 8.771 -0.621 RESID 160 (L): N 123.300 123.300 120.057 3.243 RESID 160 (L): HA 3.970 3.970 4.009 -0.039 RESID 160 (L): C 177.980 177.980 178.157 -0.177 RESID 160 (L): CA 57.050 57.050 57.270 -0.220 RESID 160 (L): CB 40.760 40.760 41.667 -0.907 RESID 160 (L): H 7.110 7.110 7.981 -0.871 RESID 161 (V): N 118.390 118.390 119.405 -1.015 RESID 161 (V): HA 3.110 3.110 3.494 -0.384 RESID 161 (V): C 176.840 176.840 177.657 -0.817 RESID 161 (V): CA 67.700 67.700 66.989 0.711 RESID 161 (V): CB 31.260 31.260 31.322 -0.062 RESID 161 (V): H 7.430 7.430 7.421 0.009 RESID 162 (A): N 117.600 117.600 121.229 -3.629 RESID 162 (A): HA 3.810 3.810 3.950 -0.140 RESID 162 (A): C 180.620 180.620 179.618 1.002 RESID 162 (A): CA 54.720 54.720 55.325 -0.605 RESID 162 (A): CB 17.490 17.490 18.108 -0.618 RESID 162 (A): H 7.500 7.500 7.783 -0.283 RESID 163 (K): N 119.880 119.880 118.546 1.334 RESID 163 (K): HA 3.570 3.570 3.987 -0.417 RESID 163 (K): C 177.800 177.800 179.106 -1.306 RESID 163 (K): CA 58.880 58.880 58.945 -0.065 RESID 163 (K): CB 31.610 31.610 32.037 -0.427 RESID 163 (K): H 7.350 7.350 7.421 -0.071 RESID 164 (L): N 118.020 118.020 119.700 -1.680 RESID 164 (L): HA 3.670 3.670 4.033 -0.363 RESID 164 (L): C 179.380 179.380 179.148 0.232 RESID 164 (L): CA 57.340 57.340 57.808 -0.468 RESID 164 (L): CB 41.660 41.660 41.665 -0.005 RESID 164 (L): H 7.660 7.660 8.167 -0.507 RESID 165 (I): N 118.070 118.070 119.394 -1.324 RESID 165 (I): HA 3.510 3.510 3.621 -0.111 RESID 165 (I): C 179.570 179.570 178.278 1.292 RESID 165 (I): CA 64.450 64.450 65.616 -1.166 RESID 165 (I): CB 37.310 37.310 37.502 -0.192 RESID 165 (I): H 8.030 8.030 7.904 0.126 RESID 166 (G): N 107.970 107.970 107.934 0.036 RESID 166 (G): C 176.470 176.470 175.601 0.869 RESID 166 (G): CA 46.410 46.410 47.038 -0.628 RESID 166 (G): H 7.590 7.590 7.719 -0.129 RESID 167 (Y): N 121.270 121.270 122.329 -1.059 RESID 167 (Y): HA 4.190 4.190 4.213 -0.023 RESID 167 (Y): C 176.470 176.470 176.212 0.258 RESID 167 (Y): CA 57.130 57.130 60.418 -3.288 RESID 167 (Y): CB 35.950 35.950 38.232 -2.282 RESID 167 (Y): H 7.350 7.350 7.930 -0.580 RESID 168 (K): N 116.520 116.520 116.137 0.383 RESID 168 (K): HA 3.820 3.820 4.051 -0.231 RESID 168 (K): C 177.810 177.810 177.902 -0.092 RESID 168 (K): CA 59.390 59.390 58.393 0.997 RESID 168 (K): CB 31.580 31.580 32.762 -1.182 RESID 168 (K): H 7.460 7.460 8.254 -0.794 RESID 169 (Q): N 113.750 113.750 116.045 -2.295 RESID 169 (Q): HA 4.220 4.220 4.155 0.065 RESID 169 (Q): C 175.840 175.840 177.395 -1.555 RESID 169 (Q): CA 56.230 56.230 58.086 -1.856 RESID 169 (Q): CB 29.290 29.290 29.325 -0.035 RESID 169 (Q): H 7.220 7.220 7.637 -0.417 RESID 170 (N): N 114.130 114.130 116.204 -2.074 RESID 170 (N): HA 5.050 5.050 4.936 0.114 RESID 170 (N): C 172.200 172.200 173.629 -1.429 RESID 170 (N): CA 50.780 50.780 53.487 -2.707 RESID 170 (N): CB 38.380 38.380 39.539 -1.159 RESID 170 (N): H 7.580 7.580 7.679 -0.099 RESID 171 (P): HA 4.130 4.130 4.680 -0.550 RESID 171 (P): CA 64.800 64.800 62.076 2.724 RESID 171 (P): CB 31.360 31.360 31.910 -0.550 RESID 172 (Q): N 115.570 115.570 124.823 -9.253 RESID 172 (Q): HA 3.770 3.770 3.832 -0.062 RESID 172 (Q): C 177.360 177.360 177.622 -0.262 RESID 172 (Q): CA 57.950 57.950 58.232 -0.282 RESID 172 (Q): CB 27.050 27.050 27.652 -0.602 RESID 172 (Q): H 8.160 8.160 8.556 -0.396 RESID 173 (A): N 121.420 121.420 121.857 -0.437 RESID 173 (A): HA 4.050 4.050 4.163 -0.113 RESID 173 (A): C 178.090 178.090 179.518 -1.428 RESID 173 (A): CA 53.490 53.490 53.925 -0.435 RESID 173 (A): CB 18.450 18.450 17.632 0.818 RESID 173 (A): H 7.470 7.470 8.102 -0.632 RESID 174 (I): N 118.050 118.050 118.705 -0.655 RESID 174 (I): HA 3.180 3.180 3.886 -0.706 RESID 174 (I): C 176.250 176.250 177.869 -1.619 RESID 174 (I): CA 64.030 64.030 64.068 -0.038 RESID 174 (I): CB 37.280 37.280 37.069 0.211 RESID 174 (I): H 7.150 7.150 7.337 -0.187 RESID 175 (G): N 105.390 105.390 106.603 -1.213 RESID 175 (G): C 174.220 174.220 176.027 -1.807 RESID 175 (G): CA 46.700 46.700 47.044 -0.344 RESID 175 (G): H 7.550 7.550 7.803 -0.253 RESID 176 (Q): N 116.230 116.230 118.717 -2.487 RESID 176 (Q): HA 4.210 4.210 4.540 -0.330 RESID 176 (Q): C 178.120 178.120 178.326 -0.206 RESID 176 (Q): CA 57.320 57.320 58.023 -0.703 RESID 176 (Q): CB 28.630 28.630 29.182 -0.552 RESID 176 (Q): H 7.390 7.390 8.006 -0.616 RESID 177 (D): N 120.000 120.000 121.046 -1.046 RESID 177 (D): HA 4.420 4.420 4.625 -0.205 RESID 177 (D): C 177.950 177.950 178.325 -0.375 RESID 177 (D): CA 55.840 55.840 56.042 -0.202 RESID 177 (D): CB 40.310 40.310 40.806 -0.496 RESID 177 (D): H 7.870 7.870 7.905 -0.035 RESID 178 (L): N 120.010 120.010 120.368 -0.358 RESID 178 (L): HA 3.650 3.650 4.022 -0.372 RESID 178 (L): C 175.810 175.810 178.741 -2.931 RESID 178 (L): CA 57.620 57.620 57.708 -0.088 RESID 178 (L): CB 41.880 41.880 41.798 0.082 RESID 178 (L): H 7.860 7.860 7.620 0.240 RESID 179 (F): N 110.580 110.580 114.383 -3.803 RESID 179 (F): HA 4.230 4.230 4.328 -0.098 RESID 179 (F): C 176.370 176.370 177.846 -1.476 RESID 179 (F): CA 58.730 58.730 60.451 -1.721 RESID 179 (F): CB 38.720 38.720 38.925 -0.205 RESID 179 (F): H 7.210 7.210 7.992 -0.782 RESID 180 (T): N 108.190 108.190 107.371 0.819 RESID 180 (T): HA 4.300 4.300 4.306 -0.006 RESID 180 (T): C 174.400 174.400 174.840 -0.440 RESID 180 (T): CA 62.020 62.020 62.829 -0.809 RESID 180 (T): CB 69.730 69.730 69.662 0.068 RESID 180 (T): H 7.550 7.550 7.413 0.137 RESID 181 (D): N 120.060 120.060 123.069 -3.009 RESID 181 (D): HA 5.020 5.020 5.112 -0.092 RESID 181 (D): C 174.120 174.120 174.921 -0.801 RESID 181 (D): CA 50.560 50.560 50.608 -0.048 RESID 181 (D): CB 41.190 41.190 42.798 -1.608 RESID 181 (D): H 7.480 7.480 7.863 -0.383 RESID 182 (P): HA 4.320 4.320 4.272 0.048 RESID 182 (P): CA 64.280 64.280 64.892 -0.613 RESID 182 (P): CB 31.980 31.980 32.383 -0.403 RESID 183 (R): N 117.660 117.660 117.582 0.078 RESID 183 (R): HA 3.960 3.960 4.068 -0.108 RESID 183 (R): C 179.030 179.030 178.582 0.448 RESID 183 (R): CA 59.000 59.000 58.883 0.117 RESID 183 (R): CB 29.750 29.750 29.516 0.234 RESID 183 (R): H 7.920 7.920 7.974 -0.054 RESID 184 (L): N 115.670 115.670 119.498 -3.828 RESID 184 (L): HA 3.850 3.850 3.962 -0.112 RESID 184 (L): C 178.770 178.770 179.151 -0.381 RESID 184 (L): CA 57.110 57.110 57.772 -0.662 RESID 184 (L): CB 41.310 41.310 41.622 -0.312 RESID 184 (L): H 7.750 7.750 8.192 -0.442 RESID 185 (M): N 118.570 118.570 116.291 2.279 RESID 185 (M): HA 4.060 4.060 4.143 -0.083 RESID 185 (M): C 177.540 177.540 178.236 -0.696 RESID 185 (M): CA 58.090 58.090 59.229 -1.139 RESID 185 (M): CB 31.270 31.270 32.310 -1.040 RESID 185 (M): H 7.590 7.590 7.691 -0.101 RESID 186 (T): N 116.390 116.390 117.868 -1.478 RESID 186 (T): HA 3.680 3.680 3.935 -0.255 RESID 186 (T): C 177.440 177.440 176.400 1.040 RESID 186 (T): CA 66.940 66.940 66.941 -0.001 RESID 186 (T): CB 68.030 68.030 68.571 -0.541 RESID 186 (T): H 7.180 7.180 7.789 -0.609 RESID 187 (I): N 123.840 123.840 122.537 1.303 RESID 187 (I): HA 3.290 3.290 3.725 -0.435 RESID 187 (I): C 176.660 176.660 178.176 -1.516 RESID 187 (I): CA 65.850 65.850 65.326 0.524 RESID 187 (I): CB 37.640 37.640 37.746 -0.106 RESID 187 (I): H 8.010 8.010 8.015 -0.005 RESID 188 (M): N 118.210 118.210 118.466 -0.256 RESID 188 (M): HA 3.910 3.910 4.033 -0.123 RESID 188 (M): C 177.540 177.540 178.386 -0.846 RESID 188 (M): CA 58.530 58.530 57.460 1.070 RESID 188 (M): CB 31.200 31.200 31.258 -0.058 RESID 188 (M): H 8.560 8.560 7.545 1.015 RESID 189 (A): N 119.850 119.850 122.060 -2.210 RESID 189 (A): HA 3.730 3.730 3.926 -0.196 RESID 189 (A): C 179.550 179.550 179.422 0.128 RESID 189 (A): CA 55.470 55.470 55.848 -0.378 RESID 189 (A): CB 17.640 17.640 18.156 -0.516 RESID 189 (A): H 8.210 8.210 8.207 0.003 RESID 190 (T): N 114.570 114.570 113.843 0.727 RESID 190 (T): HA 3.790 3.790 4.227 -0.437 RESID 190 (T): C 177.640 177.640 176.622 1.018 RESID 190 (T): CA 66.690 66.690 65.817 0.873 RESID 190 (T): CB 68.310 68.310 68.463 -0.153 RESID 190 (T): H 7.740 7.740 7.603 0.137 RESID 191 (L): N 122.410 122.410 121.697 0.713 RESID 191 (L): HA 3.930 3.930 4.013 -0.083 RESID 191 (L): C 178.470 178.470 179.834 -1.364 RESID 191 (L): CA 57.120 57.120 57.783 -0.663 RESID 191 (L): CB 41.830 41.830 41.901 -0.071 RESID 191 (L): H 8.180 8.180 7.639 0.541 RESID 192 (M): N 115.320 115.320 117.362 -2.042 RESID 192 (M): HA 4.090 4.090 4.293 -0.203 RESID 192 (M): C 176.090 176.090 178.311 -2.221 RESID 192 (M): CA 56.390 56.390 57.622 -1.232 RESID 192 (M): CB 33.770 33.770 32.026 1.744 RESID 192 (M): H 7.880 7.880 8.622 -0.742 RESID 193 (G): N 107.490 107.490 104.912 2.578 RESID 193 (G): C 174.390 174.390 175.124 -0.734 RESID 193 (G): CA 45.880 45.880 44.928 0.952 RESID 193 (G): H 7.580 7.580 7.983 -0.403 RESID 194 (V): N 118.520 118.520 117.061 1.459 RESID 194 (V): HA 3.940 3.940 3.605 0.335 RESID 194 (V): C 174.760 174.760 174.814 -0.054 RESID 194 (V): CA 61.510 61.510 64.059 -2.549 RESID 194 (V): CB 32.670 32.670 30.626 2.044 RESID 194 (V): H 7.840 7.840 7.531 0.309 RESID 195 (D): N 124.550 124.550 117.995 6.555 RESID 195 (D): HA 4.430 4.430 4.785 -0.355 RESID 195 (D): C 175.140 175.140 175.574 -0.434 RESID 195 (D): CA 53.760 53.760 54.938 -1.178 RESID 195 (D): CB 40.920 40.920 42.082 -1.162 RESID 195 (D): H 8.400 8.400 7.960 0.440 RESID 196 (L): N 123.930 123.930 118.918 5.012 RESID 196 (L): HA 4.200 4.200 4.418 -0.218 RESID 196 (L): C 175.950 175.950 175.480 0.470 RESID 196 (L): CA 54.380 54.380 55.500 -1.120 RESID 196 (L): CB 41.610 41.610 43.206 -1.596 RESID 196 (L): H 8.160 8.160 8.182 -0.022 N HA C CA CB H RESID 129 (D): -0.717 -0.223 0.303 0.038 0.095 -0.043 RESID 130 (L): 5.111 0.230 -0.409 -0.007 -0.754 0.526 RESID 131 (G): 1.360 ----- 2.154 -0.156 ----- -0.139 RESID 132 (L): 3.268 -0.571 0.487 3.710 -3.344 0.465 RESID 133 (T): -2.494 -0.313 0.508 -0.169 -0.335 -0.730 RESID 134 (Q): -2.022 0.076 -0.129 -0.830 0.007 -0.457 RESID 135 (L): 1.090 -0.102 -1.040 0.117 -0.012 0.319 RESID 136 (F): -1.809 -0.093 -2.443 0.801 1.242 0.706 RESID 137 (A): -1.782 -0.018 -1.105 -0.965 -0.071 -1.222 RESID 138 (D): -0.949 -0.178 1.397 -1.050 0.411 -0.664 RESID 139 (P): ----- -0.161 ----- 1.283 -0.577 ----- RESID 140 (N): -1.267 0.369 -1.794 -1.671 1.519 -0.058 RESID 141 (L): 0.079 -0.750 -0.369 3.697 -0.187 -1.155 RESID 142 (I): -5.430 -0.187 0.483 -2.754 -3.152 -0.489 RESID 143 (E): 0.538 -0.298 0.386 -0.824 -0.689 -0.608 RESID 144 (N): -0.872 -0.186 1.318 -0.155 -1.268 0.087 RESID 145 (L): 0.758 0.028 1.799 -0.863 0.208 0.334 RESID 146 (K): 0.840 -0.383 -0.971 0.388 0.052 0.293 RESID 147 (K): -0.971 -0.135 -1.771 -2.022 0.019 -0.496 RESID 148 (N): 5.619 -0.190 0.725 -2.071 -1.042 -0.914 RESID 149 (P): ----- -0.430 ----- 2.800 -2.543 ----- RESID 150 (K): -5.090 0.124 -0.069 -1.820 0.764 -0.309 RESID 151 (T): -5.245 0.285 0.087 -3.316 1.748 -0.721 RESID 152 (S): 2.681 -0.393 1.327 1.097 -0.075 0.228 RESID 153 (E): -3.122 -0.057 1.339 -0.820 -0.857 0.575 RESID 154 (M): 2.279 -0.114 -0.996 -0.286 -1.328 0.227 RESID 155 (M): -1.911 0.084 -2.374 -3.523 -1.482 -0.162 RESID 156 (K): 0.004 -0.291 -1.087 -0.572 -1.036 -0.566 RESID 157 (D): 1.299 -0.121 0.372 -3.861 0.273 -0.393 RESID 158 (P): ----- -0.337 ----- 1.307 -0.611 ----- RESID 159 (Q): -2.501 -0.039 0.792 0.156 -0.203 -0.621 RESID 160 (L): 3.243 -0.039 -0.177 -0.220 -0.907 -0.871 RESID 161 (V): -1.015 -0.384 -0.817 0.711 -0.062 0.009 RESID 162 (A): -3.629 -0.140 1.002 -0.605 -0.618 -0.283 RESID 163 (K): 1.334 -0.417 -1.306 -0.065 -0.427 -0.071 RESID 164 (L): -1.680 -0.363 0.232 -0.468 -0.005 -0.507 RESID 165 (I): -1.324 -0.111 1.292 -1.166 -0.192 0.126 RESID 166 (G): 0.036 ----- 0.869 -0.628 ----- -0.129 RESID 167 (Y): -1.059 -0.023 0.258 -3.288 -2.282 -0.580 RESID 168 (K): 0.383 -0.231 -0.092 0.997 -1.182 -0.794 RESID 169 (Q): -2.295 0.065 -1.555 -1.856 -0.035 -0.417 RESID 170 (N): -2.074 0.114 -1.429 -2.707 -1.159 -0.099 RESID 171 (P): ----- -0.550 ----- 2.724 -0.550 ----- RESID 172 (Q): -9.253 -0.062 -0.262 -0.282 -0.602 -0.396 RESID 173 (A): -0.437 -0.113 -1.428 -0.435 0.818 -0.632 RESID 174 (I): -0.655 -0.706 -1.619 -0.038 0.211 -0.187 RESID 175 (G): -1.213 ----- -1.807 -0.344 ----- -0.253 RESID 176 (Q): -2.487 -0.330 -0.206 -0.703 -0.552 -0.616 RESID 177 (D): -1.046 -0.205 -0.375 -0.202 -0.496 -0.035 RESID 178 (L): -0.358 -0.372 -2.931 -0.088 0.082 0.240 RESID 179 (F): -3.803 -0.098 -1.476 -1.721 -0.205 -0.782 RESID 180 (T): 0.819 -0.006 -0.440 -0.809 0.068 0.137 RESID 181 (D): -3.009 -0.092 -0.801 -0.048 -1.608 -0.383 RESID 182 (P): ----- 0.048 ----- -0.613 -0.403 ----- RESID 183 (R): 0.078 -0.108 0.448 0.117 0.234 -0.054 RESID 184 (L): -3.828 -0.112 -0.381 -0.662 -0.312 -0.442 RESID 185 (M): 2.279 -0.083 -0.696 -1.139 -1.040 -0.101 RESID 186 (T): -1.478 -0.255 1.040 -0.001 -0.541 -0.609 RESID 187 (I): 1.303 -0.435 -1.516 0.524 -0.106 -0.005 RESID 188 (M): -0.256 -0.123 -0.846 1.070 -0.058 1.015 RESID 189 (A): -2.210 -0.196 0.128 -0.378 -0.516 0.003 RESID 190 (T): 0.727 -0.437 1.018 0.873 -0.153 0.137 RESID 191 (L): 0.713 -0.083 -1.364 -0.663 -0.071 0.541 RESID 192 (M): -2.042 -0.203 -2.221 -1.232 1.744 -0.742 RESID 193 (G): 2.578 ----- -0.734 0.952 ----- -0.403 RESID 194 (V): 1.459 0.335 -0.054 -2.549 2.044 0.309 RESID 195 (D): 6.555 -0.355 -0.434 -1.178 -1.162 0.440 RESID 196 (L): 5.012 -0.218 0.470 -1.120 -1.596 -0.022 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 63 Average Difference: 0.474 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 73 Average Difference: 0.166 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 63 Average Difference: 0.306 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 69 Average Difference: 0.420 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 65 Average Difference: 0.395 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 63 Average Difference: 0.198 +/- 0.468 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.351 -0.131 RESID 128 (P): CA 63.320 63.320 63.686 -0.366 RESID 128 (P): CB 31.680 31.680 32.165 -0.485 RESID 129 (D): N 119.320 119.320 118.152 1.168 RESID 129 (D): HA 4.400 4.400 4.332 0.068 RESID 129 (D): C 176.120 176.120 175.386 0.734 RESID 129 (D): CA 54.050 54.050 54.675 -0.625 RESID 129 (D): CB 40.770 40.770 40.283 0.486 RESID 129 (D): H 8.310 8.310 8.381 -0.071 RESID 130 (L): N 122.280 122.280 115.578 6.702 RESID 130 (L): HA 4.130 4.130 3.955 0.175 RESID 130 (L): C 177.280 177.280 177.628 -0.348 RESID 130 (L): CA 55.350 55.350 55.818 -0.468 RESID 130 (L): CB 41.490 41.490 42.170 -0.680 RESID 130 (L): H 8.080 8.080 7.713 0.367 RESID 131 (G): N 107.830 107.830 106.037 1.793 RESID 131 (G): C 175.120 175.120 173.217 1.903 RESID 131 (G): CA 45.300 45.300 45.316 -0.016 RESID 131 (G): H 8.180 8.180 8.362 -0.182 RESID 132 (L): N 121.080 121.080 116.173 4.907 RESID 132 (L): HA 3.870 3.870 4.484 -0.614 RESID 132 (L): C 178.000 178.000 177.642 0.358 RESID 132 (L): CA 57.180 57.180 53.463 3.717 RESID 132 (L): CB 41.870 41.870 44.781 -2.910 RESID 132 (L): H 8.150 8.150 7.428 0.722 RESID 133 (T): N 111.580 111.580 113.834 -2.254 RESID 133 (T): HA 3.730 3.730 4.008 -0.278 RESID 133 (T): C 176.530 176.530 176.009 0.521 RESID 133 (T): CA 65.940 65.940 66.038 -0.098 RESID 133 (T): CB 68.130 68.130 68.546 -0.416 RESID 133 (T): H 7.970 7.970 8.705 -0.735 RESID 134 (Q): N 119.490 119.490 121.312 -1.822 RESID 134 (Q): HA 3.990 3.990 3.912 0.078 RESID 134 (Q): C 178.190 178.190 178.291 -0.101 RESID 134 (Q): CA 57.930 57.930 58.734 -0.804 RESID 134 (Q): CB 27.850 27.850 27.917 -0.067 RESID 134 (Q): H 7.890 7.890 8.340 -0.450 RESID 135 (L): N 120.170 120.170 118.059 2.111 RESID 135 (L): HA 3.820 3.820 3.942 -0.122 RESID 135 (L): C 177.810 177.810 178.342 -0.532 RESID 135 (L): CA 57.470 57.470 57.158 0.312 RESID 135 (L): CB 41.640 41.640 41.923 -0.283 RESID 135 (L): H 7.600 7.600 7.261 0.339 RESID 136 (F): N 111.950 111.950 113.088 -1.138 RESID 136 (F): HA 4.380 4.380 4.412 -0.032 RESID 136 (F): C 174.990 174.990 176.932 -1.942 RESID 136 (F): CA 58.450 58.450 57.421 1.029 RESID 136 (F): CB 38.570 38.570 37.954 0.616 RESID 136 (F): H 7.410 7.410 6.557 0.853 RESID 137 (A): N 120.230 120.230 122.209 -1.979 RESID 137 (A): HA 4.130 4.130 4.064 0.066 RESID 137 (A): C 177.090 177.090 178.265 -1.175 RESID 137 (A): CA 52.580 52.580 53.563 -0.983 RESID 137 (A): CB 18.660 18.660 18.752 -0.092 RESID 137 (A): H 7.330 7.330 8.540 -1.210 RESID 138 (D): N 119.830 119.830 120.590 -0.760 RESID 138 (D): HA 4.510 4.510 4.714 -0.204 RESID 138 (D): C 176.370 176.370 174.846 1.524 RESID 138 (D): CA 51.960 51.960 52.800 -0.840 RESID 138 (D): CB 41.990 41.990 41.583 0.408 RESID 138 (D): H 6.980 6.980 7.644 -0.664 RESID 139 (P): HA 4.260 4.260 4.427 -0.167 RESID 139 (P): CA 64.350 64.350 63.204 1.146 RESID 139 (P): CB 31.760 31.760 32.285 -0.525 RESID 140 (N): N 116.840 116.840 118.089 -1.249 RESID 140 (N): HA 4.840 4.840 4.473 0.367 RESID 140 (N): C 173.840 173.840 175.631 -1.791 RESID 140 (N): CA 52.380 52.380 54.032 -1.653 RESID 140 (N): CB 38.330 38.330 36.806 1.524 RESID 140 (N): H 8.670 8.670 8.725 -0.055 RESID 141 (L): N 120.290 120.290 120.159 0.131 RESID 141 (L): HA 3.790 3.790 4.536 -0.746 RESID 141 (L): C 177.120 177.120 177.512 -0.392 RESID 141 (L): CA 59.280 59.280 55.518 3.762 RESID 141 (L): CB 42.980 42.980 43.157 -0.177 RESID 141 (L): H 7.200 7.200 8.364 -1.164 RESID 142 (I): N 115.290 115.290 120.600 -5.310 RESID 142 (I): HA 3.480 3.480 3.666 -0.186 RESID 142 (I): C 177.990 177.990 177.468 0.522 RESID 142 (I): CA 62.690 62.690 65.328 -2.638 RESID 142 (I): CB 34.620 34.620 37.752 -3.132 RESID 142 (I): H 7.940 7.940 8.422 -0.482 RESID 143 (E): N 119.600 119.600 119.096 0.504 RESID 143 (E): HA 3.700 3.700 3.993 -0.292 RESID 143 (E): C 179.170 179.170 178.774 0.396 RESID 143 (E): CA 59.360 59.360 60.150 -0.790 RESID 143 (E): CB 28.520 28.520 29.202 -0.682 RESID 143 (E): H 7.970 7.970 8.567 -0.597 RESID 144 (N): N 117.170 117.170 117.899 -0.729 RESID 144 (N): HA 4.270 4.270 4.453 -0.183 RESID 144 (N): C 179.120 179.120 177.814 1.306 RESID 144 (N): CA 55.490 55.490 55.645 -0.155 RESID 144 (N): CB 36.550 36.550 37.822 -1.272 RESID 144 (N): H 8.450 8.450 8.375 0.075 RESID 145 (L): N 121.060 121.060 120.149 0.911 RESID 145 (L): HA 4.020 4.020 3.994 0.026 RESID 145 (L): C 180.260 180.260 178.532 1.728 RESID 145 (L): CA 56.620 56.620 57.395 -0.775 RESID 145 (L): CB 41.780 41.780 41.552 0.228 RESID 145 (L): H 7.990 7.990 7.545 0.445 RESID 146 (K): N 118.960 118.960 118.191 0.769 RESID 146 (K): HA 3.610 3.610 3.954 -0.344 RESID 146 (K): C 177.390 177.390 178.257 -0.867 RESID 146 (K): CA 59.640 59.640 59.345 0.295 RESID 146 (K): CB 32.450 32.450 32.426 0.024 RESID 146 (K): H 8.250 8.250 7.950 0.300 RESID 147 (K): N 114.720 114.720 116.241 -1.521 RESID 147 (K): HA 4.110 4.110 4.224 -0.114 RESID 147 (K): C 175.880 175.880 178.449 -2.569 RESID 147 (K): CA 56.210 56.210 58.156 -1.946 RESID 147 (K): CB 33.000 33.000 32.810 0.190 RESID 147 (K): H 7.130 7.130 7.579 -0.449 RESID 148 (N): N 122.180 122.180 115.486 6.694 RESID 148 (N): HA 4.740 4.740 4.906 -0.166 RESID 148 (N): C 174.000 174.000 173.528 0.472 RESID 148 (N): CA 50.970 50.970 52.796 -1.826 RESID 148 (N): CB 38.670 38.670 38.923 -0.253 RESID 148 (N): H 6.930 6.930 7.856 -0.926 RESID 149 (P): HA 4.300 4.300 4.734 -0.434 RESID 149 (P): CA 64.610 64.610 61.800 2.810 RESID 149 (P): CB 32.000 32.000 34.504 -2.503 RESID 150 (K): N 116.060 116.060 121.187 -5.127 RESID 150 (K): HA 4.070 4.070 3.942 0.128 RESID 150 (K): C 178.240 178.240 178.561 -0.321 RESID 150 (K): CA 57.950 57.950 59.679 -1.729 RESID 150 (K): CB 32.590 32.590 31.900 0.690 RESID 150 (K): H 8.520 8.520 8.821 -0.301 RESID 151 (T): N 105.190 105.190 109.975 -4.785 RESID 151 (T): HA 4.390 4.390 4.046 0.344 RESID 151 (T): C 176.090 176.090 176.373 -0.283 RESID 151 (T): CA 61.400 61.400 64.663 -3.263 RESID 151 (T): CB 69.440 69.440 67.796 1.644 RESID 151 (T): H 7.490 7.490 8.152 -0.662 RESID 152 (S): N 119.700 119.700 116.435 3.265 RESID 152 (S): HA 3.770 3.770 4.141 -0.371 RESID 152 (S): C 177.470 177.470 175.997 1.473 RESID 152 (S): CA 62.450 62.450 61.320 1.130 RESID 152 (S): CB 62.520 62.520 62.713 -0.193 RESID 152 (S): H 8.190 8.190 7.926 0.264 RESID 153 (E): N 119.870 119.870 122.773 -2.903 RESID 153 (E): HA 3.890 3.890 3.959 -0.069 RESID 153 (E): C 180.040 180.040 178.709 1.331 RESID 153 (E): CA 58.700 58.700 59.356 -0.656 RESID 153 (E): CB 28.590 28.590 29.454 -0.864 RESID 153 (E): H 8.350 8.350 7.793 0.557 RESID 154 (M): N 119.430 119.430 116.996 2.434 RESID 154 (M): HA 4.040 4.040 4.169 -0.129 RESID 154 (M): C 177.110 177.110 178.147 -1.037 RESID 154 (M): CA 58.510 58.510 58.627 -0.117 RESID 154 (M): CB 31.430 31.430 32.740 -1.310 RESID 154 (M): H 7.850 7.850 7.638 0.212 RESID 155 (M): N 112.640 112.640 114.334 -1.694 RESID 155 (M): HA 4.340 4.340 4.253 0.088 RESID 155 (M): C 175.530 175.530 177.806 -2.276 RESID 155 (M): CA 53.790 53.790 57.161 -3.371 RESID 155 (M): CB 30.380 30.380 32.068 -1.688 RESID 155 (M): H 7.200 7.200 7.345 -0.145 RESID 156 (K): N 117.050 117.050 116.637 0.413 RESID 156 (K): HA 3.960 3.960 4.276 -0.316 RESID 156 (K): C 176.120 176.120 177.128 -1.008 RESID 156 (K): CA 57.090 57.090 57.283 -0.193 RESID 156 (K): CB 31.960 31.960 32.982 -1.022 RESID 156 (K): H 7.130 7.130 7.623 -0.493 RESID 157 (D): N 119.810 119.810 118.568 1.242 RESID 157 (D): HA 4.860 4.860 4.982 -0.122 RESID 157 (D): C 174.890 174.890 174.520 0.370 RESID 157 (D): CA 50.520 50.520 54.264 -3.744 RESID 157 (D): CB 41.010 41.010 40.544 0.466 RESID 157 (D): H 7.340 7.340 7.742 -0.402 RESID 158 (P): HA 4.130 4.130 4.472 -0.342 RESID 158 (P): CA 64.270 64.270 62.935 1.335 RESID 158 (P): CB 31.770 31.770 32.395 -0.625 RESID 159 (Q): N 117.760 117.760 120.259 -2.499 RESID 159 (Q): HA 4.000 4.000 4.039 -0.039 RESID 159 (Q): C 178.740 178.740 177.951 0.789 RESID 159 (Q): CA 58.220 58.220 58.058 0.162 RESID 159 (Q): CB 27.870 27.870 28.077 -0.207 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.004 3.296 RESID 160 (L): HA 3.970 3.970 4.012 -0.042 RESID 160 (L): C 177.980 177.980 178.186 -0.206 RESID 160 (L): CA 57.050 57.050 57.463 -0.413 RESID 160 (L): CB 40.760 40.760 41.593 -0.833 RESID 160 (L): H 7.110 7.110 7.973 -0.863 RESID 161 (V): N 118.390 118.390 119.754 -1.364 RESID 161 (V): HA 3.110 3.110 3.563 -0.453 RESID 161 (V): C 176.840 176.840 177.752 -0.912 RESID 161 (V): CA 67.700 67.700 66.629 1.071 RESID 161 (V): CB 31.260 31.260 30.741 0.519 RESID 161 (V): H 7.430 7.430 7.416 0.014 RESID 162 (A): N 117.600 117.600 121.310 -3.710 RESID 162 (A): HA 3.810 3.810 3.950 -0.140 RESID 162 (A): C 180.620 180.620 179.736 0.884 RESID 162 (A): CA 54.720 54.720 55.364 -0.644 RESID 162 (A): CB 17.490 17.490 18.115 -0.625 RESID 162 (A): H 7.500 7.500 7.774 -0.274 RESID 163 (K): N 119.880 119.880 118.515 1.365 RESID 163 (K): HA 3.570 3.570 3.987 -0.417 RESID 163 (K): C 177.800 177.800 179.117 -1.317 RESID 163 (K): CA 58.880 58.880 58.940 -0.060 RESID 163 (K): CB 31.610 31.610 32.039 -0.429 RESID 163 (K): H 7.350 7.350 7.419 -0.069 RESID 164 (L): N 118.020 118.020 120.014 -1.994 RESID 164 (L): HA 3.670 3.670 4.068 -0.398 RESID 164 (L): C 179.380 179.380 179.229 0.151 RESID 164 (L): CA 57.340 57.340 57.754 -0.414 RESID 164 (L): CB 41.660 41.660 41.708 -0.048 RESID 164 (L): H 7.660 7.660 8.166 -0.506 RESID 165 (I): N 118.070 118.070 119.406 -1.336 RESID 165 (I): HA 3.510 3.510 3.613 -0.103 RESID 165 (I): C 179.570 179.570 178.290 1.280 RESID 165 (I): CA 64.450 64.450 65.628 -1.178 RESID 165 (I): CB 37.310 37.310 37.505 -0.195 RESID 165 (I): H 8.030 8.030 7.960 0.070 RESID 166 (G): N 107.970 107.970 107.856 0.114 RESID 166 (G): C 176.470 176.470 175.605 0.865 RESID 166 (G): CA 46.410 46.410 47.042 -0.632 RESID 166 (G): H 7.590 7.590 7.708 -0.118 RESID 167 (Y): N 121.270 121.270 122.370 -1.100 RESID 167 (Y): HA 4.190 4.190 4.210 -0.020 RESID 167 (Y): C 176.470 176.470 176.241 0.229 RESID 167 (Y): CA 57.130 57.130 60.439 -3.309 RESID 167 (Y): CB 35.950 35.950 38.235 -2.285 RESID 167 (Y): H 7.350 7.350 7.894 -0.544 RESID 168 (K): N 116.520 116.520 116.105 0.415 RESID 168 (K): HA 3.820 3.820 4.049 -0.229 RESID 168 (K): C 177.810 177.810 177.934 -0.124 RESID 168 (K): CA 59.390 59.390 58.434 0.956 RESID 168 (K): CB 31.580 31.580 32.745 -1.165 RESID 168 (K): H 7.460 7.460 8.279 -0.819 RESID 169 (Q): N 113.750 113.750 115.960 -2.210 RESID 169 (Q): HA 4.220 4.220 4.160 0.060 RESID 169 (Q): C 175.840 175.840 177.112 -1.272 RESID 169 (Q): CA 56.230 56.230 58.176 -1.946 RESID 169 (Q): CB 29.290 29.290 29.453 -0.163 RESID 169 (Q): H 7.220 7.220 7.602 -0.382 RESID 170 (N): N 114.130 114.130 116.086 -1.956 RESID 170 (N): HA 5.050 5.050 4.992 0.059 RESID 170 (N): C 172.200 172.200 173.643 -1.443 RESID 170 (N): CA 50.780 50.780 53.408 -2.628 RESID 170 (N): CB 38.380 38.380 39.977 -1.597 RESID 170 (N): H 7.580 7.580 7.617 -0.037 RESID 171 (P): HA 4.130 4.130 4.690 -0.560 RESID 171 (P): CA 64.800 64.800 62.221 2.579 RESID 171 (P): CB 31.360 31.360 31.800 -0.440 RESID 172 (Q): N 115.570 115.570 122.970 -7.400 RESID 172 (Q): HA 3.770 3.770 3.774 -0.004 RESID 172 (Q): C 177.360 177.360 177.606 -0.246 RESID 172 (Q): CA 57.950 57.950 58.165 -0.215 RESID 172 (Q): CB 27.050 27.050 27.895 -0.845 RESID 172 (Q): H 8.160 8.160 8.701 -0.541 RESID 173 (A): N 121.420 121.420 121.598 -0.178 RESID 173 (A): HA 4.050 4.050 4.170 -0.120 RESID 173 (A): C 178.090 178.090 179.473 -1.383 RESID 173 (A): CA 53.490 53.490 54.326 -0.836 RESID 173 (A): CB 18.450 18.450 17.638 0.812 RESID 173 (A): H 7.470 7.470 8.271 -0.801 RESID 174 (I): N 118.050 118.050 118.693 -0.643 RESID 174 (I): HA 3.180 3.180 3.877 -0.697 RESID 174 (I): C 176.250 176.250 177.876 -1.626 RESID 174 (I): CA 64.030 64.030 64.053 -0.023 RESID 174 (I): CB 37.280 37.280 37.091 0.189 RESID 174 (I): H 7.150 7.150 7.340 -0.190 RESID 175 (G): N 105.390 105.390 106.852 -1.462 RESID 175 (G): C 174.220 174.220 176.244 -2.024 RESID 175 (G): CA 46.700 46.700 47.125 -0.425 RESID 175 (G): H 7.550 7.550 7.830 -0.280 RESID 176 (Q): N 116.230 116.230 118.439 -2.209 RESID 176 (Q): HA 4.210 4.210 4.711 -0.501 RESID 176 (Q): C 178.120 178.120 178.263 -0.143 RESID 176 (Q): CA 57.320 57.320 57.994 -0.674 RESID 176 (Q): CB 28.630 28.630 28.865 -0.235 RESID 176 (Q): H 7.390 7.390 7.999 -0.609 RESID 177 (D): N 120.000 120.000 121.302 -1.302 RESID 177 (D): HA 4.420 4.420 4.675 -0.255 RESID 177 (D): C 177.950 177.950 178.448 -0.498 RESID 177 (D): CA 55.840 55.840 56.066 -0.226 RESID 177 (D): CB 40.310 40.310 40.903 -0.593 RESID 177 (D): H 7.870 7.870 7.929 -0.059 RESID 178 (L): N 120.010 120.010 120.368 -0.358 RESID 178 (L): HA 3.650 3.650 3.975 -0.325 RESID 178 (L): C 175.810 175.810 178.238 -2.428 RESID 178 (L): CA 57.620 57.620 57.830 -0.210 RESID 178 (L): CB 41.880 41.880 41.662 0.218 RESID 178 (L): H 7.860 7.860 7.650 0.210 RESID 179 (F): N 110.580 110.580 113.562 -2.982 RESID 179 (F): HA 4.230 4.230 4.322 -0.092 RESID 179 (F): C 176.370 176.370 177.953 -1.583 RESID 179 (F): CA 58.730 58.730 60.453 -1.723 RESID 179 (F): CB 38.720 38.720 38.911 -0.191 RESID 179 (F): H 7.210 7.210 7.868 -0.658 RESID 180 (T): N 108.190 108.190 108.195 -0.005 RESID 180 (T): HA 4.300 4.300 4.296 0.004 RESID 180 (T): C 174.400 174.400 174.997 -0.597 RESID 180 (T): CA 62.020 62.020 62.819 -0.799 RESID 180 (T): CB 69.730 69.730 69.815 -0.085 RESID 180 (T): H 7.550 7.550 7.533 0.017 RESID 181 (D): N 120.060 120.060 122.986 -2.926 RESID 181 (D): HA 5.020 5.020 5.085 -0.065 RESID 181 (D): C 174.120 174.120 175.173 -1.053 RESID 181 (D): CA 50.560 50.560 50.441 0.119 RESID 181 (D): CB 41.190 41.190 43.066 -1.876 RESID 181 (D): H 7.480 7.480 7.969 -0.489 RESID 182 (P): HA 4.320 4.320 4.341 -0.021 RESID 182 (P): CA 64.280 64.280 64.859 -0.579 RESID 182 (P): CB 31.980 31.980 32.498 -0.518 RESID 183 (R): N 117.660 117.660 118.479 -0.819 RESID 183 (R): HA 3.960 3.960 4.092 -0.132 RESID 183 (R): C 179.030 179.030 178.574 0.456 RESID 183 (R): CA 59.000 59.000 58.775 0.225 RESID 183 (R): CB 29.750 29.750 29.306 0.444 RESID 183 (R): H 7.920 7.920 8.321 -0.401 RESID 184 (L): N 115.670 115.670 119.141 -3.471 RESID 184 (L): HA 3.850 3.850 3.940 -0.090 RESID 184 (L): C 178.770 178.770 179.019 -0.249 RESID 184 (L): CA 57.110 57.110 57.690 -0.580 RESID 184 (L): CB 41.310 41.310 41.496 -0.186 RESID 184 (L): H 7.750 7.750 8.158 -0.408 RESID 185 (M): N 118.570 118.570 116.297 2.273 RESID 185 (M): HA 4.060 4.060 4.120 -0.060 RESID 185 (M): C 177.540 177.540 178.247 -0.707 RESID 185 (M): CA 58.090 58.090 59.329 -1.239 RESID 185 (M): CB 31.270 31.270 32.255 -0.985 RESID 185 (M): H 7.590 7.590 7.701 -0.111 RESID 186 (T): N 116.390 116.390 117.813 -1.423 RESID 186 (T): HA 3.680 3.680 3.952 -0.272 RESID 186 (T): C 177.440 177.440 176.607 0.833 RESID 186 (T): CA 66.940 66.940 66.648 0.292 RESID 186 (T): CB 68.030 68.030 68.465 -0.435 RESID 186 (T): H 7.180 7.180 7.704 -0.524 RESID 187 (I): N 123.840 123.840 121.974 1.866 RESID 187 (I): HA 3.290 3.290 3.755 -0.465 RESID 187 (I): C 176.660 176.660 178.234 -1.574 RESID 187 (I): CA 65.850 65.850 65.533 0.317 RESID 187 (I): CB 37.640 37.640 37.840 -0.201 RESID 187 (I): H 8.010 8.010 7.885 0.125 RESID 188 (M): N 118.210 118.210 118.358 -0.148 RESID 188 (M): HA 3.910 3.910 4.011 -0.101 RESID 188 (M): C 177.540 177.540 178.413 -0.873 RESID 188 (M): CA 58.530 58.530 58.916 -0.386 RESID 188 (M): CB 31.200 31.200 31.576 -0.376 RESID 188 (M): H 8.560 8.560 7.412 1.148 RESID 189 (A): N 119.850 119.850 122.102 -2.252 RESID 189 (A): HA 3.730 3.730 3.907 -0.177 RESID 189 (A): C 179.550 179.550 179.430 0.120 RESID 189 (A): CA 55.470 55.470 55.734 -0.264 RESID 189 (A): CB 17.640 17.640 18.146 -0.506 RESID 189 (A): H 8.210 8.210 8.186 0.024 RESID 190 (T): N 114.570 114.570 113.708 0.862 RESID 190 (T): HA 3.790 3.790 4.013 -0.223 RESID 190 (T): C 177.640 177.640 176.658 0.982 RESID 190 (T): CA 66.690 66.690 65.573 1.117 RESID 190 (T): CB 68.310 68.310 68.139 0.170 RESID 190 (T): H 7.740 7.740 7.673 0.067 RESID 191 (L): N 122.410 122.410 122.527 -0.117 RESID 191 (L): HA 3.930 3.930 3.961 -0.031 RESID 191 (L): C 178.470 178.470 179.818 -1.348 RESID 191 (L): CA 57.120 57.120 58.113 -0.993 RESID 191 (L): CB 41.830 41.830 41.726 0.104 RESID 191 (L): H 8.180 8.180 7.573 0.607 RESID 192 (M): N 115.320 115.320 117.247 -1.927 RESID 192 (M): HA 4.090 4.090 4.302 -0.212 RESID 192 (M): C 176.090 176.090 178.303 -2.213 RESID 192 (M): CA 56.390 56.390 57.415 -1.025 RESID 192 (M): CB 33.770 33.770 31.869 1.901 RESID 192 (M): H 7.880 7.880 8.544 -0.664 RESID 193 (G): N 107.490 107.490 105.431 2.059 RESID 193 (G): C 174.390 174.390 174.689 -0.299 RESID 193 (G): CA 45.880 45.880 45.016 0.864 RESID 193 (G): H 7.580 7.580 8.207 -0.627 RESID 194 (V): N 118.520 118.520 116.984 1.536 RESID 194 (V): HA 3.940 3.940 3.622 0.318 RESID 194 (V): C 174.760 174.760 175.058 -0.298 RESID 194 (V): CA 61.510 61.510 63.327 -1.817 RESID 194 (V): CB 32.670 32.670 30.289 2.381 RESID 194 (V): H 7.840 7.840 7.408 0.432 RESID 195 (D): N 124.550 124.550 117.432 7.118 RESID 195 (D): HA 4.430 4.430 4.309 0.121 RESID 195 (D): C 175.140 175.140 176.265 -1.125 RESID 195 (D): CA 53.760 53.760 55.932 -2.172 RESID 195 (D): CB 40.920 40.920 39.720 1.200 RESID 195 (D): H 8.400 8.400 8.046 0.353 RESID 196 (L): N 123.930 123.930 118.206 5.724 RESID 196 (L): HA 4.200 4.200 4.169 0.031 RESID 196 (L): C 175.950 175.950 177.309 -1.359 RESID 196 (L): CA 54.380 54.380 56.614 -2.234 RESID 196 (L): CB 41.610 41.610 42.754 -1.144 RESID 196 (L): H 8.160 8.160 7.598 0.562 N HA C CA CB H RESID 129 (D): 1.168 0.068 0.734 -0.625 0.486 -0.071 RESID 130 (L): 6.702 0.175 -0.348 -0.468 -0.680 0.367 RESID 131 (G): 1.793 ----- 1.903 -0.016 ----- -0.182 RESID 132 (L): 4.907 -0.614 0.358 3.717 -2.910 0.722 RESID 133 (T): -2.254 -0.278 0.521 -0.098 -0.416 -0.735 RESID 134 (Q): -1.822 0.078 -0.101 -0.804 -0.067 -0.450 RESID 135 (L): 2.111 -0.122 -0.532 0.312 -0.283 0.339 RESID 136 (F): -1.138 -0.032 -1.942 1.029 0.616 0.853 RESID 137 (A): -1.979 0.066 -1.175 -0.983 -0.092 -1.210 RESID 138 (D): -0.760 -0.204 1.524 -0.840 0.408 -0.664 RESID 139 (P): ----- -0.167 ----- 1.146 -0.525 ----- RESID 140 (N): -1.249 0.367 -1.791 -1.653 1.524 -0.055 RESID 141 (L): 0.131 -0.746 -0.392 3.762 -0.177 -1.164 RESID 142 (I): -5.310 -0.186 0.522 -2.638 -3.132 -0.482 RESID 143 (E): 0.504 -0.292 0.396 -0.790 -0.682 -0.597 RESID 144 (N): -0.729 -0.183 1.306 -0.155 -1.272 0.075 RESID 145 (L): 0.911 0.026 1.728 -0.775 0.228 0.445 RESID 146 (K): 0.769 -0.344 -0.867 0.295 0.024 0.300 RESID 147 (K): -1.521 -0.114 -2.569 -1.946 0.190 -0.449 RESID 148 (N): 6.694 -0.166 0.472 -1.826 -0.253 -0.926 RESID 149 (P): ----- -0.434 ----- 2.810 -2.503 ----- RESID 150 (K): -5.127 0.128 -0.321 -1.729 0.690 -0.301 RESID 151 (T): -4.785 0.344 -0.283 -3.263 1.644 -0.662 RESID 152 (S): 3.265 -0.371 1.473 1.130 -0.193 0.264 RESID 153 (E): -2.903 -0.069 1.331 -0.656 -0.864 0.557 RESID 154 (M): 2.434 -0.129 -1.037 -0.117 -1.310 0.212 RESID 155 (M): -1.694 0.088 -2.276 -3.371 -1.688 -0.145 RESID 156 (K): 0.413 -0.316 -1.008 -0.193 -1.022 -0.493 RESID 157 (D): 1.242 -0.122 0.370 -3.744 0.466 -0.402 RESID 158 (P): ----- -0.342 ----- 1.335 -0.625 ----- RESID 159 (Q): -2.499 -0.039 0.789 0.162 -0.207 -0.620 RESID 160 (L): 3.296 -0.042 -0.206 -0.413 -0.833 -0.863 RESID 161 (V): -1.364 -0.453 -0.912 1.071 0.519 0.014 RESID 162 (A): -3.710 -0.140 0.884 -0.644 -0.625 -0.274 RESID 163 (K): 1.365 -0.417 -1.317 -0.060 -0.429 -0.069 RESID 164 (L): -1.994 -0.398 0.151 -0.414 -0.048 -0.506 RESID 165 (I): -1.336 -0.103 1.280 -1.178 -0.195 0.070 RESID 166 (G): 0.114 ----- 0.865 -0.632 ----- -0.118 RESID 167 (Y): -1.100 -0.020 0.229 -3.309 -2.285 -0.544 RESID 168 (K): 0.415 -0.229 -0.124 0.956 -1.165 -0.819 RESID 169 (Q): -2.210 0.060 -1.272 -1.946 -0.163 -0.382 RESID 170 (N): -1.956 0.059 -1.443 -2.628 -1.597 -0.037 RESID 171 (P): ----- -0.560 ----- 2.579 -0.440 ----- RESID 172 (Q): -7.400 -0.004 -0.246 -0.215 -0.845 -0.541 RESID 173 (A): -0.178 -0.120 -1.383 -0.836 0.812 -0.801 RESID 174 (I): -0.643 -0.697 -1.626 -0.023 0.189 -0.190 RESID 175 (G): -1.462 ----- -2.024 -0.425 ----- -0.280 RESID 176 (Q): -2.209 -0.501 -0.143 -0.674 -0.235 -0.609 RESID 177 (D): -1.302 -0.255 -0.498 -0.226 -0.593 -0.059 RESID 178 (L): -0.358 -0.325 -2.428 -0.210 0.218 0.210 RESID 179 (F): -2.982 -0.092 -1.583 -1.723 -0.191 -0.658 RESID 180 (T): -0.005 0.004 -0.597 -0.799 -0.085 0.017 RESID 181 (D): -2.926 -0.065 -1.053 0.119 -1.876 -0.489 RESID 182 (P): ----- -0.021 ----- -0.579 -0.518 ----- RESID 183 (R): -0.819 -0.132 0.456 0.225 0.444 -0.401 RESID 184 (L): -3.471 -0.090 -0.249 -0.580 -0.186 -0.408 RESID 185 (M): 2.273 -0.060 -0.707 -1.239 -0.985 -0.111 RESID 186 (T): -1.423 -0.272 0.833 0.292 -0.435 -0.524 RESID 187 (I): 1.866 -0.465 -1.574 0.317 -0.201 0.125 RESID 188 (M): -0.148 -0.101 -0.873 -0.386 -0.376 1.148 RESID 189 (A): -2.252 -0.177 0.120 -0.264 -0.506 0.024 RESID 190 (T): 0.862 -0.223 0.982 1.117 0.170 0.067 RESID 191 (L): -0.117 -0.031 -1.348 -0.993 0.104 0.607 RESID 192 (M): -1.927 -0.212 -2.213 -1.025 1.901 -0.664 RESID 193 (G): 2.059 ----- -0.299 0.864 ----- -0.627 RESID 194 (V): 1.536 0.318 -0.298 -1.817 2.381 0.432 RESID 195 (D): 7.118 0.121 -1.125 -2.172 1.200 0.353 RESID 196 (L): 5.724 0.031 -1.359 -2.234 -1.144 0.562 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 63 Average Difference: 0.276 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 73 Average Difference: 0.143 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 63 Average Difference: 0.354 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 69 Average Difference: 0.456 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 65 Average Difference: 0.325 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 63 Average Difference: 0.188 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.460 -0.240 RESID 128 (P): CA 63.320 63.320 63.701 -0.381 RESID 128 (P): CB 31.680 31.680 31.849 -0.169 RESID 129 (D): N 119.320 119.320 119.402 -0.082 RESID 129 (D): HA 4.400 4.400 4.451 -0.051 RESID 129 (D): C 176.120 176.120 175.363 0.757 RESID 129 (D): CA 54.050 54.050 54.495 -0.445 RESID 129 (D): CB 40.770 40.770 40.913 -0.143 RESID 129 (D): H 8.310 8.310 8.299 0.011 RESID 130 (L): N 122.280 122.280 121.175 1.105 RESID 130 (L): HA 4.130 4.130 4.361 -0.231 RESID 130 (L): C 177.280 177.280 177.796 -0.516 RESID 130 (L): CA 55.350 55.350 54.447 0.903 RESID 130 (L): CB 41.490 41.490 42.751 -1.260 RESID 130 (L): H 8.080 8.080 8.070 0.010 RESID 131 (G): N 107.830 107.830 109.489 -1.659 RESID 131 (G): C 175.120 175.120 173.281 1.839 RESID 131 (G): CA 45.300 45.300 45.423 -0.123 RESID 131 (G): H 8.180 8.180 8.434 -0.254 RESID 132 (L): N 121.080 121.080 116.531 4.549 RESID 132 (L): HA 3.870 3.870 4.484 -0.614 RESID 132 (L): C 178.000 178.000 177.631 0.369 RESID 132 (L): CA 57.180 57.180 53.398 3.782 RESID 132 (L): CB 41.870 41.870 44.498 -2.628 RESID 132 (L): H 8.150 8.150 7.385 0.765 RESID 133 (T): N 111.580 111.580 113.127 -1.547 RESID 133 (T): HA 3.730 3.730 3.992 -0.262 RESID 133 (T): C 176.530 176.530 176.029 0.501 RESID 133 (T): CA 65.940 65.940 66.628 -0.688 RESID 133 (T): CB 68.130 68.130 68.742 -0.612 RESID 133 (T): H 7.970 7.970 8.601 -0.631 RESID 134 (Q): N 119.490 119.490 119.925 -0.435 RESID 134 (Q): HA 3.990 3.990 3.955 0.035 RESID 134 (Q): C 178.190 178.190 178.567 -0.377 RESID 134 (Q): CA 57.930 57.930 59.004 -1.074 RESID 134 (Q): CB 27.850 27.850 28.137 -0.287 RESID 134 (Q): H 7.890 7.890 8.469 -0.579 RESID 135 (L): N 120.170 120.170 119.339 0.831 RESID 135 (L): HA 3.820 3.820 3.921 -0.101 RESID 135 (L): C 177.810 177.810 178.862 -1.052 RESID 135 (L): CA 57.470 57.470 57.383 0.087 RESID 135 (L): CB 41.640 41.640 41.674 -0.034 RESID 135 (L): H 7.600 7.600 7.316 0.284 RESID 136 (F): N 111.950 111.950 113.892 -1.942 RESID 136 (F): HA 4.380 4.380 4.467 -0.087 RESID 136 (F): C 174.990 174.990 177.411 -2.421 RESID 136 (F): CA 58.450 58.450 57.782 0.668 RESID 136 (F): CB 38.570 38.570 37.520 1.050 RESID 136 (F): H 7.410 7.410 6.726 0.684 RESID 137 (A): N 120.230 120.230 122.259 -2.029 RESID 137 (A): HA 4.130 4.130 4.192 -0.062 RESID 137 (A): C 177.090 177.090 178.040 -0.950 RESID 137 (A): CA 52.580 52.580 53.440 -0.859 RESID 137 (A): CB 18.660 18.660 19.011 -0.351 RESID 137 (A): H 7.330 7.330 8.455 -1.125 RESID 138 (D): N 119.830 119.830 120.564 -0.734 RESID 138 (D): HA 4.510 4.510 4.648 -0.138 RESID 138 (D): C 176.370 176.370 174.969 1.401 RESID 138 (D): CA 51.960 51.960 53.175 -1.215 RESID 138 (D): CB 41.990 41.990 41.494 0.496 RESID 138 (D): H 6.980 6.980 7.633 -0.653 RESID 139 (P): HA 4.260 4.260 4.358 -0.098 RESID 139 (P): CA 64.350 64.350 62.773 1.577 RESID 139 (P): CB 31.760 31.760 32.385 -0.624 RESID 140 (N): N 116.840 116.840 117.640 -0.800 RESID 140 (N): HA 4.840 4.840 4.482 0.358 RESID 140 (N): C 173.840 173.840 175.379 -1.539 RESID 140 (N): CA 52.380 52.380 54.187 -1.807 RESID 140 (N): CB 38.330 38.330 37.049 1.281 RESID 140 (N): H 8.670 8.670 8.674 -0.004 RESID 141 (L): N 120.290 120.290 120.679 -0.389 RESID 141 (L): HA 3.790 3.790 4.537 -0.747 RESID 141 (L): C 177.120 177.120 177.530 -0.410 RESID 141 (L): CA 59.280 59.280 55.604 3.676 RESID 141 (L): CB 42.980 42.980 43.168 -0.188 RESID 141 (L): H 7.200 7.200 8.449 -1.249 RESID 142 (I): N 115.290 115.290 120.226 -4.936 RESID 142 (I): HA 3.480 3.480 3.724 -0.244 RESID 142 (I): C 177.990 177.990 177.503 0.487 RESID 142 (I): CA 62.690 62.690 65.353 -2.663 RESID 142 (I): CB 34.620 34.620 37.653 -3.033 RESID 142 (I): H 7.940 7.940 8.286 -0.346 RESID 143 (E): N 119.600 119.600 119.009 0.591 RESID 143 (E): HA 3.700 3.700 3.998 -0.298 RESID 143 (E): C 179.170 179.170 178.723 0.447 RESID 143 (E): CA 59.360 59.360 60.086 -0.725 RESID 143 (E): CB 28.520 28.520 29.223 -0.703 RESID 143 (E): H 7.970 7.970 8.539 -0.569 RESID 144 (N): N 117.170 117.170 117.874 -0.704 RESID 144 (N): HA 4.270 4.270 4.449 -0.179 RESID 144 (N): C 179.120 179.120 177.790 1.330 RESID 144 (N): CA 55.490 55.490 55.633 -0.142 RESID 144 (N): CB 36.550 36.550 37.798 -1.248 RESID 144 (N): H 8.450 8.450 8.363 0.087 RESID 145 (L): N 121.060 121.060 119.101 1.959 RESID 145 (L): HA 4.020 4.020 4.019 0.001 RESID 145 (L): C 180.260 180.260 178.136 2.124 RESID 145 (L): CA 56.620 56.620 57.066 -0.446 RESID 145 (L): CB 41.780 41.780 41.524 0.256 RESID 145 (L): H 7.990 7.990 7.567 0.423 RESID 146 (K): N 118.960 118.960 117.304 1.656 RESID 146 (K): HA 3.610 3.610 3.967 -0.357 RESID 146 (K): C 177.390 177.390 178.062 -0.672 RESID 146 (K): CA 59.640 59.640 59.088 0.552 RESID 146 (K): CB 32.450 32.450 32.373 0.077 RESID 146 (K): H 8.250 8.250 7.823 0.427 RESID 147 (K): N 114.720 114.720 116.455 -1.735 RESID 147 (K): HA 4.110 4.110 4.217 -0.107 RESID 147 (K): C 175.880 175.880 178.334 -2.454 RESID 147 (K): CA 56.210 56.210 58.095 -1.885 RESID 147 (K): CB 33.000 33.000 32.712 0.288 RESID 147 (K): H 7.130 7.130 7.633 -0.503 RESID 148 (N): N 122.180 122.180 115.328 6.852 RESID 148 (N): HA 4.740 4.740 4.918 -0.178 RESID 148 (N): C 174.000 174.000 173.506 0.494 RESID 148 (N): CA 50.970 50.970 52.705 -1.735 RESID 148 (N): CB 38.670 38.670 38.983 -0.313 RESID 148 (N): H 6.930 6.930 7.881 -0.951 RESID 149 (P): HA 4.300 4.300 4.699 -0.399 RESID 149 (P): CA 64.610 64.610 61.993 2.617 RESID 149 (P): CB 32.000 32.000 34.137 -2.137 RESID 150 (K): N 116.060 116.060 121.153 -5.093 RESID 150 (K): HA 4.070 4.070 3.943 0.127 RESID 150 (K): C 178.240 178.240 178.293 -0.053 RESID 150 (K): CA 57.950 57.950 59.665 -1.715 RESID 150 (K): CB 32.590 32.590 31.871 0.719 RESID 150 (K): H 8.520 8.520 8.820 -0.300 RESID 151 (T): N 105.190 105.190 110.468 -5.278 RESID 151 (T): HA 4.390 4.390 4.058 0.332 RESID 151 (T): C 176.090 176.090 176.354 -0.264 RESID 151 (T): CA 61.400 61.400 64.647 -3.247 RESID 151 (T): CB 69.440 69.440 67.145 2.295 RESID 151 (T): H 7.490 7.490 8.157 -0.667 RESID 152 (S): N 119.700 119.700 116.665 3.035 RESID 152 (S): HA 3.770 3.770 4.127 -0.357 RESID 152 (S): C 177.470 177.470 175.955 1.515 RESID 152 (S): CA 62.450 62.450 61.536 0.914 RESID 152 (S): CB 62.520 62.520 62.624 -0.104 RESID 152 (S): H 8.190 8.190 7.961 0.229 RESID 153 (E): N 119.870 119.870 122.675 -2.805 RESID 153 (E): HA 3.890 3.890 3.970 -0.080 RESID 153 (E): C 180.040 180.040 178.708 1.332 RESID 153 (E): CA 58.700 58.700 59.388 -0.688 RESID 153 (E): CB 28.590 28.590 29.446 -0.856 RESID 153 (E): H 8.350 8.350 7.846 0.504 RESID 154 (M): N 119.430 119.430 117.017 2.413 RESID 154 (M): HA 4.040 4.040 4.165 -0.125 RESID 154 (M): C 177.110 177.110 178.112 -1.002 RESID 154 (M): CA 58.510 58.510 58.679 -0.169 RESID 154 (M): CB 31.430 31.430 32.738 -1.308 RESID 154 (M): H 7.850 7.850 7.572 0.278 RESID 155 (M): N 112.640 112.640 114.195 -1.555 RESID 155 (M): HA 4.340 4.340 4.256 0.084 RESID 155 (M): C 175.530 175.530 177.833 -2.303 RESID 155 (M): CA 53.790 53.790 57.162 -3.372 RESID 155 (M): CB 30.380 30.380 32.061 -1.681 RESID 155 (M): H 7.200 7.200 7.368 -0.168 RESID 156 (K): N 117.050 117.050 116.924 0.126 RESID 156 (K): HA 3.960 3.960 4.267 -0.307 RESID 156 (K): C 176.120 176.120 177.084 -0.964 RESID 156 (K): CA 57.090 57.090 57.315 -0.225 RESID 156 (K): CB 31.960 31.960 32.977 -1.017 RESID 156 (K): H 7.130 7.130 7.645 -0.515 RESID 157 (D): N 119.810 119.810 118.269 1.541 RESID 157 (D): HA 4.860 4.860 4.903 -0.043 RESID 157 (D): C 174.890 174.890 174.379 0.511 RESID 157 (D): CA 50.520 50.520 54.394 -3.874 RESID 157 (D): CB 41.010 41.010 40.523 0.487 RESID 157 (D): H 7.340 7.340 7.779 -0.439 RESID 158 (P): HA 4.130 4.130 4.461 -0.331 RESID 158 (P): CA 64.270 64.270 62.815 1.455 RESID 158 (P): CB 31.770 31.770 32.425 -0.655 RESID 159 (Q): N 117.760 117.760 120.278 -2.518 RESID 159 (Q): HA 4.000 4.000 4.043 -0.043 RESID 159 (Q): C 178.740 178.740 177.933 0.807 RESID 159 (Q): CA 58.220 58.220 58.023 0.197 RESID 159 (Q): CB 27.870 27.870 28.089 -0.219 RESID 159 (Q): H 8.150 8.150 8.768 -0.618 RESID 160 (L): N 123.300 123.300 120.020 3.280 RESID 160 (L): HA 3.970 3.970 4.011 -0.041 RESID 160 (L): C 177.980 177.980 178.192 -0.212 RESID 160 (L): CA 57.050 57.050 57.290 -0.240 RESID 160 (L): CB 40.760 40.760 41.671 -0.911 RESID 160 (L): H 7.110 7.110 7.989 -0.879 RESID 161 (V): N 118.390 118.390 119.385 -0.995 RESID 161 (V): HA 3.110 3.110 3.496 -0.386 RESID 161 (V): C 176.840 176.840 177.669 -0.829 RESID 161 (V): CA 67.700 67.700 66.983 0.717 RESID 161 (V): CB 31.260 31.260 31.314 -0.054 RESID 161 (V): H 7.430 7.430 7.409 0.021 RESID 162 (A): N 117.600 117.600 121.384 -3.784 RESID 162 (A): HA 3.810 3.810 3.951 -0.141 RESID 162 (A): C 180.620 180.620 179.609 1.011 RESID 162 (A): CA 54.720 54.720 55.345 -0.625 RESID 162 (A): CB 17.490 17.490 18.103 -0.613 RESID 162 (A): H 7.500 7.500 7.777 -0.277 RESID 163 (K): N 119.880 119.880 118.458 1.422 RESID 163 (K): HA 3.570 3.570 3.985 -0.415 RESID 163 (K): C 177.800 177.800 179.186 -1.386 RESID 163 (K): CA 58.880 58.880 58.920 -0.040 RESID 163 (K): CB 31.610 31.610 32.019 -0.409 RESID 163 (K): H 7.350 7.350 7.416 -0.066 RESID 164 (L): N 118.020 118.020 120.176 -2.156 RESID 164 (L): HA 3.670 3.670 4.003 -0.333 RESID 164 (L): C 179.380 179.380 179.043 0.337 RESID 164 (L): CA 57.340 57.340 57.919 -0.579 RESID 164 (L): CB 41.660 41.660 41.769 -0.109 RESID 164 (L): H 7.660 7.660 8.229 -0.569 RESID 165 (I): N 118.070 118.070 119.259 -1.189 RESID 165 (I): HA 3.510 3.510 3.601 -0.091 RESID 165 (I): C 179.570 179.570 178.233 1.337 RESID 165 (I): CA 64.450 64.450 65.543 -1.093 RESID 165 (I): CB 37.310 37.310 37.529 -0.219 RESID 165 (I): H 8.030 8.030 8.053 -0.023 RESID 166 (G): N 107.970 107.970 107.758 0.212 RESID 166 (G): C 176.470 176.470 175.548 0.922 RESID 166 (G): CA 46.410 46.410 47.065 -0.655 RESID 166 (G): H 7.590 7.590 7.706 -0.116 RESID 167 (Y): N 121.270 121.270 122.264 -0.994 RESID 167 (Y): HA 4.190 4.190 4.216 -0.026 RESID 167 (Y): C 176.470 176.470 176.195 0.275 RESID 167 (Y): CA 57.130 57.130 60.423 -3.293 RESID 167 (Y): CB 35.950 35.950 38.274 -2.324 RESID 167 (Y): H 7.350 7.350 7.726 -0.376 RESID 168 (K): N 116.520 116.520 116.427 0.093 RESID 168 (K): HA 3.820 3.820 4.005 -0.185 RESID 168 (K): C 177.810 177.810 177.963 -0.153 RESID 168 (K): CA 59.390 59.390 58.674 0.716 RESID 168 (K): CB 31.580 31.580 32.606 -1.026 RESID 168 (K): H 7.460 7.460 8.252 -0.792 RESID 169 (Q): N 113.750 113.750 115.630 -1.880 RESID 169 (Q): HA 4.220 4.220 4.157 0.063 RESID 169 (Q): C 175.840 175.840 177.304 -1.464 RESID 169 (Q): CA 56.230 56.230 58.141 -1.911 RESID 169 (Q): CB 29.290 29.290 29.376 -0.086 RESID 169 (Q): H 7.220 7.220 7.701 -0.481 RESID 170 (N): N 114.130 114.130 116.188 -2.058 RESID 170 (N): HA 5.050 5.050 4.978 0.072 RESID 170 (N): C 172.200 172.200 173.662 -1.462 RESID 170 (N): CA 50.780 50.780 53.307 -2.527 RESID 170 (N): CB 38.380 38.380 39.704 -1.324 RESID 170 (N): H 7.580 7.580 7.638 -0.058 RESID 171 (P): HA 4.130 4.130 4.712 -0.582 RESID 171 (P): CA 64.800 64.800 62.213 2.587 RESID 171 (P): CB 31.360 31.360 31.820 -0.459 RESID 172 (Q): N 115.570 115.570 122.914 -7.344 RESID 172 (Q): HA 3.770 3.770 3.774 -0.004 RESID 172 (Q): C 177.360 177.360 177.638 -0.278 RESID 172 (Q): CA 57.950 57.950 58.177 -0.227 RESID 172 (Q): CB 27.050 27.050 27.903 -0.853 RESID 172 (Q): H 8.160 8.160 8.680 -0.520 RESID 173 (A): N 121.420 121.420 121.645 -0.225 RESID 173 (A): HA 4.050 4.050 4.168 -0.118 RESID 173 (A): C 178.090 178.090 179.448 -1.358 RESID 173 (A): CA 53.490 53.490 54.326 -0.836 RESID 173 (A): CB 18.450 18.450 17.637 0.813 RESID 173 (A): H 7.470 7.470 8.268 -0.798 RESID 174 (I): N 118.050 118.050 118.606 -0.556 RESID 174 (I): HA 3.180 3.180 3.888 -0.708 RESID 174 (I): C 176.250 176.250 177.863 -1.613 RESID 174 (I): CA 64.030 64.030 64.024 0.006 RESID 174 (I): CB 37.280 37.280 37.074 0.206 RESID 174 (I): H 7.150 7.150 7.359 -0.209 RESID 175 (G): N 105.390 105.390 106.747 -1.357 RESID 175 (G): C 174.220 174.220 175.924 -1.704 RESID 175 (G): CA 46.700 46.700 47.036 -0.336 RESID 175 (G): H 7.550 7.550 7.775 -0.225 RESID 176 (Q): N 116.230 116.230 118.520 -2.290 RESID 176 (Q): HA 4.210 4.210 4.601 -0.391 RESID 176 (Q): C 178.120 178.120 178.244 -0.124 RESID 176 (Q): CA 57.320 57.320 57.944 -0.624 RESID 176 (Q): CB 28.630 28.630 29.244 -0.614 RESID 176 (Q): H 7.390 7.390 7.985 -0.595 RESID 177 (D): N 120.000 120.000 121.104 -1.104 RESID 177 (D): HA 4.420 4.420 4.652 -0.232 RESID 177 (D): C 177.950 177.950 178.308 -0.358 RESID 177 (D): CA 55.840 55.840 56.012 -0.172 RESID 177 (D): CB 40.310 40.310 40.859 -0.549 RESID 177 (D): H 7.870 7.870 7.871 -0.001 RESID 178 (L): N 120.010 120.010 120.541 -0.531 RESID 178 (L): HA 3.650 3.650 4.052 -0.402 RESID 178 (L): C 175.810 175.810 178.494 -2.684 RESID 178 (L): CA 57.620 57.620 57.845 -0.225 RESID 178 (L): CB 41.880 41.880 41.670 0.210 RESID 178 (L): H 7.860 7.860 7.643 0.217 RESID 179 (F): N 110.580 110.580 114.092 -3.512 RESID 179 (F): HA 4.230 4.230 4.324 -0.094 RESID 179 (F): C 176.370 176.370 177.992 -1.622 RESID 179 (F): CA 58.730 58.730 60.724 -1.994 RESID 179 (F): CB 38.720 38.720 38.898 -0.178 RESID 179 (F): H 7.210 7.210 7.844 -0.634 RESID 180 (T): N 108.190 108.190 109.979 -1.789 RESID 180 (T): HA 4.300 4.300 4.293 0.007 RESID 180 (T): C 174.400 174.400 175.414 -1.014 RESID 180 (T): CA 62.020 62.020 62.277 -0.257 RESID 180 (T): CB 69.730 69.730 70.070 -0.340 RESID 180 (T): H 7.550 7.550 7.658 -0.108 RESID 181 (D): N 120.060 120.060 122.876 -2.816 RESID 181 (D): HA 5.020 5.020 5.087 -0.067 RESID 181 (D): C 174.120 174.120 175.274 -1.154 RESID 181 (D): CA 50.560 50.560 50.835 -0.275 RESID 181 (D): CB 41.190 41.190 43.045 -1.855 RESID 181 (D): H 7.480 7.480 8.169 -0.689 RESID 182 (P): HA 4.320 4.320 4.369 -0.049 RESID 182 (P): CA 64.280 64.280 64.647 -0.367 RESID 182 (P): CB 31.980 31.980 32.800 -0.820 RESID 183 (R): N 117.660 117.660 118.468 -0.808 RESID 183 (R): HA 3.960 3.960 4.101 -0.141 RESID 183 (R): C 179.030 179.030 178.630 0.400 RESID 183 (R): CA 59.000 59.000 58.831 0.169 RESID 183 (R): CB 29.750 29.750 29.321 0.429 RESID 183 (R): H 7.920 7.920 8.077 -0.157 RESID 184 (L): N 115.670 115.670 119.458 -3.788 RESID 184 (L): HA 3.850 3.850 3.969 -0.119 RESID 184 (L): C 178.770 178.770 179.073 -0.303 RESID 184 (L): CA 57.110 57.110 57.692 -0.582 RESID 184 (L): CB 41.310 41.310 41.606 -0.296 RESID 184 (L): H 7.750 7.750 8.200 -0.450 RESID 185 (M): N 118.570 118.570 116.306 2.264 RESID 185 (M): HA 4.060 4.060 4.132 -0.072 RESID 185 (M): C 177.540 177.540 178.186 -0.646 RESID 185 (M): CA 58.090 58.090 59.312 -1.222 RESID 185 (M): CB 31.270 31.270 32.180 -0.910 RESID 185 (M): H 7.590 7.590 7.693 -0.103 RESID 186 (T): N 116.390 116.390 117.379 -0.989 RESID 186 (T): HA 3.680 3.680 4.002 -0.322 RESID 186 (T): C 177.440 177.440 176.718 0.722 RESID 186 (T): CA 66.940 66.940 66.466 0.475 RESID 186 (T): CB 68.030 68.030 68.196 -0.166 RESID 186 (T): H 7.180 7.180 7.777 -0.597 RESID 187 (I): N 123.840 123.840 122.137 1.703 RESID 187 (I): HA 3.290 3.290 3.771 -0.481 RESID 187 (I): C 176.660 176.660 178.245 -1.585 RESID 187 (I): CA 65.850 65.850 65.449 0.401 RESID 187 (I): CB 37.640 37.640 37.750 -0.110 RESID 187 (I): H 8.010 8.010 7.820 0.190 RESID 188 (M): N 118.210 118.210 118.267 -0.057 RESID 188 (M): HA 3.910 3.910 4.006 -0.096 RESID 188 (M): C 177.540 177.540 178.474 -0.934 RESID 188 (M): CA 58.530 58.530 58.887 -0.357 RESID 188 (M): CB 31.200 31.200 31.502 -0.302 RESID 188 (M): H 8.560 8.560 7.426 1.134 RESID 189 (A): N 119.850 119.850 122.026 -2.176 RESID 189 (A): HA 3.730 3.730 3.925 -0.195 RESID 189 (A): C 179.550 179.550 179.262 0.288 RESID 189 (A): CA 55.470 55.470 55.365 0.105 RESID 189 (A): CB 17.640 17.640 18.227 -0.587 RESID 189 (A): H 8.210 8.210 8.197 0.013 RESID 190 (T): N 114.570 114.570 113.691 0.879 RESID 190 (T): HA 3.790 3.790 3.923 -0.133 RESID 190 (T): C 177.640 177.640 176.857 0.783 RESID 190 (T): CA 66.690 66.690 66.044 0.645 RESID 190 (T): CB 68.310 68.310 68.505 -0.195 RESID 190 (T): H 7.740 7.740 7.600 0.140 RESID 191 (L): N 122.410 122.410 122.021 0.389 RESID 191 (L): HA 3.930 3.930 3.907 0.023 RESID 191 (L): C 178.470 178.470 179.401 -0.931 RESID 191 (L): CA 57.120 57.120 58.238 -1.118 RESID 191 (L): CB 41.830 41.830 41.668 0.162 RESID 191 (L): H 8.180 8.180 7.631 0.549 RESID 192 (M): N 115.320 115.320 117.089 -1.769 RESID 192 (M): HA 4.090 4.090 4.310 -0.220 RESID 192 (M): C 176.090 176.090 178.257 -2.167 RESID 192 (M): CA 56.390 56.390 57.325 -0.935 RESID 192 (M): CB 33.770 33.770 31.845 1.925 RESID 192 (M): H 7.880 7.880 8.388 -0.508 RESID 193 (G): N 107.490 107.490 105.439 2.051 RESID 193 (G): C 174.390 174.390 174.657 -0.267 RESID 193 (G): CA 45.880 45.880 45.095 0.785 RESID 193 (G): H 7.580 7.580 8.147 -0.567 RESID 194 (V): N 118.520 118.520 116.841 1.679 RESID 194 (V): HA 3.940 3.940 3.631 0.309 RESID 194 (V): C 174.760 174.760 176.076 -1.316 RESID 194 (V): CA 61.510 61.510 63.685 -2.175 RESID 194 (V): CB 32.670 32.670 29.832 2.838 RESID 194 (V): H 7.840 7.840 7.481 0.359 RESID 195 (D): N 124.550 124.550 118.922 5.628 RESID 195 (D): HA 4.430 4.430 4.605 -0.175 RESID 195 (D): C 175.140 175.140 175.893 -0.753 RESID 195 (D): CA 53.760 53.760 55.568 -1.808 RESID 195 (D): CB 40.920 40.920 41.087 -0.167 RESID 195 (D): H 8.400 8.400 8.026 0.374 RESID 196 (L): N 123.930 123.930 119.311 4.619 RESID 196 (L): HA 4.200 4.200 4.503 -0.303 RESID 196 (L): C 175.950 175.950 175.249 0.701 RESID 196 (L): CA 54.380 54.380 53.734 0.646 RESID 196 (L): CB 41.610 41.610 44.426 -2.816 RESID 196 (L): H 8.160 8.160 7.440 0.720 N HA C CA CB H RESID 129 (D): -0.082 -0.051 0.757 -0.445 -0.143 0.011 RESID 130 (L): 1.105 -0.231 -0.516 0.903 -1.260 0.010 RESID 131 (G): -1.659 ----- 1.839 -0.123 ----- -0.254 RESID 132 (L): 4.549 -0.614 0.369 3.782 -2.628 0.765 RESID 133 (T): -1.547 -0.262 0.501 -0.688 -0.612 -0.631 RESID 134 (Q): -0.435 0.035 -0.377 -1.074 -0.287 -0.579 RESID 135 (L): 0.831 -0.101 -1.052 0.087 -0.034 0.284 RESID 136 (F): -1.942 -0.087 -2.421 0.668 1.050 0.684 RESID 137 (A): -2.029 -0.062 -0.950 -0.859 -0.351 -1.125 RESID 138 (D): -0.734 -0.138 1.401 -1.215 0.496 -0.653 RESID 139 (P): ----- -0.098 ----- 1.577 -0.624 ----- RESID 140 (N): -0.800 0.358 -1.539 -1.807 1.281 -0.004 RESID 141 (L): -0.389 -0.747 -0.410 3.676 -0.188 -1.249 RESID 142 (I): -4.936 -0.244 0.487 -2.663 -3.033 -0.346 RESID 143 (E): 0.591 -0.298 0.447 -0.725 -0.703 -0.569 RESID 144 (N): -0.704 -0.179 1.330 -0.142 -1.248 0.087 RESID 145 (L): 1.959 0.001 2.124 -0.446 0.256 0.423 RESID 146 (K): 1.656 -0.357 -0.672 0.552 0.077 0.427 RESID 147 (K): -1.735 -0.107 -2.454 -1.885 0.288 -0.503 RESID 148 (N): 6.852 -0.178 0.494 -1.735 -0.313 -0.951 RESID 149 (P): ----- -0.399 ----- 2.617 -2.137 ----- RESID 150 (K): -5.093 0.127 -0.053 -1.715 0.719 -0.300 RESID 151 (T): -5.278 0.332 -0.264 -3.247 2.295 -0.667 RESID 152 (S): 3.035 -0.357 1.515 0.914 -0.104 0.229 RESID 153 (E): -2.805 -0.080 1.332 -0.688 -0.856 0.504 RESID 154 (M): 2.413 -0.125 -1.002 -0.169 -1.308 0.278 RESID 155 (M): -1.555 0.084 -2.303 -3.372 -1.681 -0.168 RESID 156 (K): 0.126 -0.307 -0.964 -0.225 -1.017 -0.515 RESID 157 (D): 1.541 -0.043 0.511 -3.874 0.487 -0.439 RESID 158 (P): ----- -0.331 ----- 1.455 -0.655 ----- RESID 159 (Q): -2.518 -0.043 0.807 0.197 -0.219 -0.618 RESID 160 (L): 3.280 -0.041 -0.212 -0.240 -0.911 -0.879 RESID 161 (V): -0.995 -0.386 -0.829 0.717 -0.054 0.021 RESID 162 (A): -3.784 -0.141 1.011 -0.625 -0.613 -0.277 RESID 163 (K): 1.422 -0.415 -1.386 -0.040 -0.409 -0.066 RESID 164 (L): -2.156 -0.333 0.337 -0.579 -0.109 -0.569 RESID 165 (I): -1.189 -0.091 1.337 -1.093 -0.219 -0.023 RESID 166 (G): 0.212 ----- 0.922 -0.655 ----- -0.116 RESID 167 (Y): -0.994 -0.026 0.275 -3.293 -2.324 -0.376 RESID 168 (K): 0.093 -0.185 -0.153 0.716 -1.026 -0.792 RESID 169 (Q): -1.880 0.063 -1.464 -1.911 -0.086 -0.481 RESID 170 (N): -2.058 0.072 -1.462 -2.527 -1.324 -0.058 RESID 171 (P): ----- -0.582 ----- 2.587 -0.459 ----- RESID 172 (Q): -7.344 -0.004 -0.278 -0.227 -0.853 -0.520 RESID 173 (A): -0.225 -0.118 -1.358 -0.836 0.813 -0.798 RESID 174 (I): -0.556 -0.708 -1.613 0.006 0.206 -0.209 RESID 175 (G): -1.357 ----- -1.704 -0.336 ----- -0.225 RESID 176 (Q): -2.290 -0.391 -0.124 -0.624 -0.614 -0.595 RESID 177 (D): -1.104 -0.232 -0.358 -0.172 -0.549 -0.001 RESID 178 (L): -0.531 -0.402 -2.684 -0.225 0.210 0.217 RESID 179 (F): -3.512 -0.094 -1.622 -1.994 -0.178 -0.634 RESID 180 (T): -1.789 0.007 -1.014 -0.257 -0.340 -0.108 RESID 181 (D): -2.816 -0.067 -1.154 -0.275 -1.855 -0.689 RESID 182 (P): ----- -0.049 ----- -0.367 -0.820 ----- RESID 183 (R): -0.808 -0.141 0.400 0.169 0.429 -0.157 RESID 184 (L): -3.788 -0.119 -0.303 -0.582 -0.296 -0.450 RESID 185 (M): 2.264 -0.072 -0.646 -1.222 -0.910 -0.103 RESID 186 (T): -0.989 -0.322 0.722 0.475 -0.166 -0.597 RESID 187 (I): 1.703 -0.481 -1.585 0.401 -0.110 0.190 RESID 188 (M): -0.057 -0.096 -0.934 -0.357 -0.302 1.134 RESID 189 (A): -2.176 -0.195 0.288 0.105 -0.587 0.013 RESID 190 (T): 0.879 -0.133 0.783 0.645 -0.195 0.140 RESID 191 (L): 0.389 0.023 -0.931 -1.118 0.162 0.549 RESID 192 (M): -1.769 -0.220 -2.167 -0.935 1.925 -0.508 RESID 193 (G): 2.051 ----- -0.267 0.785 ----- -0.567 RESID 194 (V): 1.679 0.309 -1.316 -2.175 2.838 0.359 RESID 195 (D): 5.628 -0.175 -0.753 -1.808 -0.167 0.374 RESID 196 (L): 4.619 -0.303 0.701 0.646 -2.816 0.720 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 63 Average Difference: 0.469 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 73 Average Difference: 0.154 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 63 Average Difference: 0.327 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 69 Average Difference: 0.410 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 65 Average Difference: 0.374 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 63 Average Difference: 0.190 +/- 0.488 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.334 -0.114 RESID 128 (P): CA 63.320 63.320 63.903 -0.583 RESID 128 (P): CB 31.680 31.680 31.922 -0.242 RESID 129 (D): N 119.320 119.320 121.134 -1.814 RESID 129 (D): HA 4.400 4.400 4.719 -0.319 RESID 129 (D): C 176.120 176.120 175.292 0.828 RESID 129 (D): CA 54.050 54.050 54.446 -0.396 RESID 129 (D): CB 40.770 40.770 39.372 1.398 RESID 129 (D): H 8.310 8.310 8.365 -0.055 RESID 130 (L): N 122.280 122.280 121.891 0.389 RESID 130 (L): HA 4.130 4.130 4.499 -0.369 RESID 130 (L): C 177.280 177.280 175.540 1.740 RESID 130 (L): CA 55.350 55.350 53.894 1.456 RESID 130 (L): CB 41.490 41.490 46.639 -5.149 RESID 130 (L): H 8.080 8.080 7.659 0.421 RESID 131 (G): N 107.830 107.830 109.333 -1.503 RESID 131 (G): C 175.120 175.120 174.207 0.913 RESID 131 (G): CA 45.300 45.300 44.496 0.804 RESID 131 (G): H 8.180 8.180 8.383 -0.203 RESID 132 (L): N 121.080 121.080 126.507 -5.427 RESID 132 (L): HA 3.870 3.870 4.052 -0.182 RESID 132 (L): C 178.000 178.000 178.358 -0.358 RESID 132 (L): CA 57.180 57.180 56.677 0.503 RESID 132 (L): CB 41.870 41.870 42.047 -0.177 RESID 132 (L): H 8.150 8.150 8.023 0.127 RESID 133 (T): N 111.580 111.580 111.223 0.357 RESID 133 (T): HA 3.730 3.730 4.003 -0.273 RESID 133 (T): C 176.530 176.530 176.458 0.072 RESID 133 (T): CA 65.940 65.940 65.709 0.231 RESID 133 (T): CB 68.130 68.130 68.501 -0.371 RESID 133 (T): H 7.970 7.970 8.454 -0.484 RESID 134 (Q): N 119.490 119.490 121.370 -1.880 RESID 134 (Q): HA 3.990 3.990 3.926 0.064 RESID 134 (Q): C 178.190 178.190 178.282 -0.092 RESID 134 (Q): CA 57.930 57.930 58.721 -0.791 RESID 134 (Q): CB 27.850 27.850 27.919 -0.069 RESID 134 (Q): H 7.890 7.890 8.408 -0.518 RESID 135 (L): N 120.170 120.170 118.009 2.161 RESID 135 (L): HA 3.820 3.820 3.931 -0.111 RESID 135 (L): C 177.810 177.810 178.435 -0.625 RESID 135 (L): CA 57.470 57.470 57.156 0.314 RESID 135 (L): CB 41.640 41.640 41.931 -0.291 RESID 135 (L): H 7.600 7.600 7.297 0.303 RESID 136 (F): N 111.950 111.950 113.034 -1.084 RESID 136 (F): HA 4.380 4.380 4.383 -0.003 RESID 136 (F): C 174.990 174.990 177.168 -2.178 RESID 136 (F): CA 58.450 58.450 57.415 1.035 RESID 136 (F): CB 38.570 38.570 37.928 0.642 RESID 136 (F): H 7.410 7.410 6.586 0.824 RESID 137 (A): N 120.230 120.230 122.290 -2.060 RESID 137 (A): HA 4.130 4.130 4.059 0.071 RESID 137 (A): C 177.090 177.090 178.252 -1.162 RESID 137 (A): CA 52.580 52.580 53.564 -0.984 RESID 137 (A): CB 18.660 18.660 18.760 -0.100 RESID 137 (A): H 7.330 7.330 8.464 -1.134 RESID 138 (D): N 119.830 119.830 120.274 -0.444 RESID 138 (D): HA 4.510 4.510 4.667 -0.157 RESID 138 (D): C 176.370 176.370 174.914 1.456 RESID 138 (D): CA 51.960 51.960 52.918 -0.958 RESID 138 (D): CB 41.990 41.990 41.546 0.444 RESID 138 (D): H 6.980 6.980 7.646 -0.666 RESID 139 (P): HA 4.260 4.260 4.423 -0.163 RESID 139 (P): CA 64.350 64.350 63.095 1.255 RESID 139 (P): CB 31.760 31.760 32.318 -0.558 RESID 140 (N): N 116.840 116.840 118.168 -1.328 RESID 140 (N): HA 4.840 4.840 4.474 0.366 RESID 140 (N): C 173.840 173.840 175.677 -1.837 RESID 140 (N): CA 52.380 52.380 54.032 -1.651 RESID 140 (N): CB 38.330 38.330 36.846 1.484 RESID 140 (N): H 8.670 8.670 8.714 -0.044 RESID 141 (L): N 120.290 120.290 120.369 -0.079 RESID 141 (L): HA 3.790 3.790 4.535 -0.745 RESID 141 (L): C 177.120 177.120 177.532 -0.412 RESID 141 (L): CA 59.280 59.280 55.587 3.693 RESID 141 (L): CB 42.980 42.980 43.164 -0.184 RESID 141 (L): H 7.200 7.200 8.420 -1.220 RESID 142 (I): N 115.290 115.290 120.182 -4.892 RESID 142 (I): HA 3.480 3.480 3.723 -0.243 RESID 142 (I): C 177.990 177.990 177.501 0.489 RESID 142 (I): CA 62.690 62.690 65.413 -2.723 RESID 142 (I): CB 34.620 34.620 37.614 -2.994 RESID 142 (I): H 7.940 7.940 8.285 -0.345 RESID 143 (E): N 119.600 119.600 119.005 0.595 RESID 143 (E): HA 3.700 3.700 3.987 -0.287 RESID 143 (E): C 179.170 179.170 178.758 0.412 RESID 143 (E): CA 59.360 59.360 60.100 -0.740 RESID 143 (E): CB 28.520 28.520 29.209 -0.689 RESID 143 (E): H 7.970 7.970 8.549 -0.579 RESID 144 (N): N 117.170 117.170 117.829 -0.659 RESID 144 (N): HA 4.270 4.270 4.447 -0.177 RESID 144 (N): C 179.120 179.120 177.813 1.307 RESID 144 (N): CA 55.490 55.490 55.636 -0.146 RESID 144 (N): CB 36.550 36.550 37.805 -1.255 RESID 144 (N): H 8.450 8.450 8.366 0.084 RESID 145 (L): N 121.060 121.060 118.934 2.126 RESID 145 (L): HA 4.020 4.020 4.035 -0.015 RESID 145 (L): C 180.260 180.260 178.257 2.003 RESID 145 (L): CA 56.620 56.620 57.013 -0.393 RESID 145 (L): CB 41.780 41.780 41.549 0.231 RESID 145 (L): H 7.990 7.990 7.533 0.457 RESID 146 (K): N 118.960 118.960 117.791 1.169 RESID 146 (K): HA 3.610 3.610 3.926 -0.316 RESID 146 (K): C 177.390 177.390 178.653 -1.263 RESID 146 (K): CA 59.640 59.640 59.355 0.285 RESID 146 (K): CB 32.450 32.450 32.366 0.084 RESID 146 (K): H 8.250 8.250 7.831 0.419 RESID 147 (K): N 114.720 114.720 117.201 -2.481 RESID 147 (K): HA 4.110 4.110 4.155 -0.045 RESID 147 (K): C 175.880 175.880 178.622 -2.742 RESID 147 (K): CA 56.210 56.210 58.426 -2.216 RESID 147 (K): CB 33.000 33.000 32.619 0.381 RESID 147 (K): H 7.130 7.130 7.597 -0.467 RESID 148 (N): N 122.180 122.180 115.405 6.775 RESID 148 (N): HA 4.740 4.740 4.918 -0.178 RESID 148 (N): C 174.000 174.000 173.527 0.473 RESID 148 (N): CA 50.970 50.970 52.690 -1.720 RESID 148 (N): CB 38.670 38.670 38.951 -0.281 RESID 148 (N): H 6.930 6.930 7.905 -0.975 RESID 149 (P): HA 4.300 4.300 4.697 -0.397 RESID 149 (P): CA 64.610 64.610 61.992 2.618 RESID 149 (P): CB 32.000 32.000 34.094 -2.094 RESID 150 (K): N 116.060 116.060 121.151 -5.091 RESID 150 (K): HA 4.070 4.070 3.935 0.135 RESID 150 (K): C 178.240 178.240 178.552 -0.312 RESID 150 (K): CA 57.950 57.950 59.690 -1.740 RESID 150 (K): CB 32.590 32.590 31.889 0.701 RESID 150 (K): H 8.520 8.520 8.824 -0.304 RESID 151 (T): N 105.190 105.190 109.921 -4.731 RESID 151 (T): HA 4.390 4.390 4.056 0.334 RESID 151 (T): C 176.090 176.090 176.367 -0.277 RESID 151 (T): CA 61.400 61.400 64.600 -3.200 RESID 151 (T): CB 69.440 69.440 67.817 1.623 RESID 151 (T): H 7.490 7.490 8.146 -0.656 RESID 152 (S): N 119.700 119.700 116.523 3.177 RESID 152 (S): HA 3.770 3.770 4.143 -0.373 RESID 152 (S): C 177.470 177.470 176.027 1.443 RESID 152 (S): CA 62.450 62.450 61.405 1.045 RESID 152 (S): CB 62.520 62.520 62.738 -0.218 RESID 152 (S): H 8.190 8.190 7.959 0.231 RESID 153 (E): N 119.870 119.870 122.692 -2.822 RESID 153 (E): HA 3.890 3.890 3.971 -0.081 RESID 153 (E): C 180.040 180.040 178.748 1.292 RESID 153 (E): CA 58.700 58.700 59.353 -0.653 RESID 153 (E): CB 28.590 28.590 29.440 -0.850 RESID 153 (E): H 8.350 8.350 7.850 0.500 RESID 154 (M): N 119.430 119.430 116.897 2.533 RESID 154 (M): HA 4.040 4.040 4.168 -0.128 RESID 154 (M): C 177.110 177.110 178.044 -0.934 RESID 154 (M): CA 58.510 58.510 58.594 -0.084 RESID 154 (M): CB 31.430 31.430 32.729 -1.299 RESID 154 (M): H 7.850 7.850 7.578 0.272 RESID 155 (M): N 112.640 112.640 114.325 -1.685 RESID 155 (M): HA 4.340 4.340 4.257 0.083 RESID 155 (M): C 175.530 175.530 177.847 -2.317 RESID 155 (M): CA 53.790 53.790 57.176 -3.386 RESID 155 (M): CB 30.380 30.380 32.117 -1.737 RESID 155 (M): H 7.200 7.200 7.344 -0.144 RESID 156 (K): N 117.050 117.050 116.709 0.341 RESID 156 (K): HA 3.960 3.960 4.274 -0.314 RESID 156 (K): C 176.120 176.120 177.166 -1.046 RESID 156 (K): CA 57.090 57.090 57.283 -0.193 RESID 156 (K): CB 31.960 31.960 32.973 -1.013 RESID 156 (K): H 7.130 7.130 7.662 -0.532 RESID 157 (D): N 119.810 119.810 118.790 1.020 RESID 157 (D): HA 4.860 4.860 4.969 -0.109 RESID 157 (D): C 174.890 174.890 174.573 0.317 RESID 157 (D): CA 50.520 50.520 54.586 -4.066 RESID 157 (D): CB 41.010 41.010 40.790 0.220 RESID 157 (D): H 7.340 7.340 7.742 -0.402 RESID 158 (P): HA 4.130 4.130 4.457 -0.328 RESID 158 (P): CA 64.270 64.270 63.006 1.264 RESID 158 (P): CB 31.770 31.770 32.360 -0.590 RESID 159 (Q): N 117.760 117.760 120.287 -2.527 RESID 159 (Q): HA 4.000 4.000 4.051 -0.051 RESID 159 (Q): C 178.740 178.740 177.935 0.805 RESID 159 (Q): CA 58.220 58.220 57.972 0.248 RESID 159 (Q): CB 27.870 27.870 28.102 -0.232 RESID 159 (Q): H 8.150 8.150 8.767 -0.617 RESID 160 (L): N 123.300 123.300 120.091 3.209 RESID 160 (L): HA 3.970 3.970 4.023 -0.053 RESID 160 (L): C 177.980 177.980 178.127 -0.147 RESID 160 (L): CA 57.050 57.050 57.185 -0.135 RESID 160 (L): CB 40.760 40.760 41.669 -0.909 RESID 160 (L): H 7.110 7.110 7.990 -0.880 RESID 161 (V): N 118.390 118.390 119.390 -1.000 RESID 161 (V): HA 3.110 3.110 3.487 -0.377 RESID 161 (V): C 176.840 176.840 177.706 -0.866 RESID 161 (V): CA 67.700 67.700 66.868 0.832 RESID 161 (V): CB 31.260 31.260 31.195 0.065 RESID 161 (V): H 7.430 7.430 7.389 0.041 RESID 162 (A): N 117.600 117.600 121.382 -3.782 RESID 162 (A): HA 3.810 3.810 3.938 -0.128 RESID 162 (A): C 180.620 180.620 179.609 1.011 RESID 162 (A): CA 54.720 54.720 55.361 -0.641 RESID 162 (A): CB 17.490 17.490 18.114 -0.624 RESID 162 (A): H 7.500 7.500 7.793 -0.293 RESID 163 (K): N 119.880 119.880 118.462 1.418 RESID 163 (K): HA 3.570 3.570 3.981 -0.411 RESID 163 (K): C 177.800 177.800 179.121 -1.321 RESID 163 (K): CA 58.880 58.880 58.922 -0.042 RESID 163 (K): CB 31.610 31.610 32.018 -0.408 RESID 163 (K): H 7.350 7.350 7.397 -0.047 RESID 164 (L): N 118.020 118.020 119.950 -1.930 RESID 164 (L): HA 3.670 3.670 4.022 -0.352 RESID 164 (L): C 179.380 179.380 179.099 0.281 RESID 164 (L): CA 57.340 57.340 57.931 -0.591 RESID 164 (L): CB 41.660 41.660 41.687 -0.027 RESID 164 (L): H 7.660 7.660 8.227 -0.567 RESID 165 (I): N 118.070 118.070 118.244 -0.174 RESID 165 (I): HA 3.510 3.510 3.636 -0.126 RESID 165 (I): C 179.570 179.570 178.271 1.299 RESID 165 (I): CA 64.450 64.450 65.543 -1.093 RESID 165 (I): CB 37.310 37.310 37.448 -0.138 RESID 165 (I): H 8.030 8.030 8.071 -0.041 RESID 166 (G): N 107.970 107.970 107.866 0.104 RESID 166 (G): C 176.470 176.470 175.711 0.759 RESID 166 (G): CA 46.410 46.410 46.953 -0.543 RESID 166 (G): H 7.590 7.590 7.619 -0.029 RESID 167 (Y): N 121.270 121.270 122.358 -1.088 RESID 167 (Y): HA 4.190 4.190 4.205 -0.015 RESID 167 (Y): C 176.470 176.470 176.221 0.249 RESID 167 (Y): CA 57.130 57.130 60.413 -3.283 RESID 167 (Y): CB 35.950 35.950 38.221 -2.271 RESID 167 (Y): H 7.350 7.350 7.838 -0.488 RESID 168 (K): N 116.520 116.520 115.929 0.591 RESID 168 (K): HA 3.820 3.820 4.064 -0.244 RESID 168 (K): C 177.810 177.810 177.917 -0.107 RESID 168 (K): CA 59.390 59.390 58.338 1.052 RESID 168 (K): CB 31.580 31.580 32.756 -1.176 RESID 168 (K): H 7.460 7.460 8.292 -0.832 RESID 169 (Q): N 113.750 113.750 116.029 -2.279 RESID 169 (Q): HA 4.220 4.220 4.150 0.070 RESID 169 (Q): C 175.840 175.840 177.312 -1.472 RESID 169 (Q): CA 56.230 56.230 58.191 -1.962 RESID 169 (Q): CB 29.290 29.290 29.499 -0.209 RESID 169 (Q): H 7.220 7.220 7.636 -0.416 RESID 170 (N): N 114.130 114.130 116.223 -2.093 RESID 170 (N): HA 5.050 5.050 4.964 0.086 RESID 170 (N): C 172.200 172.200 173.542 -1.342 RESID 170 (N): CA 50.780 50.780 53.982 -3.202 RESID 170 (N): CB 38.380 38.380 39.818 -1.438 RESID 170 (N): H 7.580 7.580 7.629 -0.049 RESID 171 (P): HA 4.130 4.130 4.654 -0.524 RESID 171 (P): CA 64.800 64.800 62.077 2.723 RESID 171 (P): CB 31.360 31.360 31.903 -0.543 RESID 172 (Q): N 115.570 115.570 122.948 -7.378 RESID 172 (Q): HA 3.770 3.770 3.777 -0.007 RESID 172 (Q): C 177.360 177.360 177.585 -0.225 RESID 172 (Q): CA 57.950 57.950 58.147 -0.197 RESID 172 (Q): CB 27.050 27.050 27.898 -0.848 RESID 172 (Q): H 8.160 8.160 8.682 -0.522 RESID 173 (A): N 121.420 121.420 121.564 -0.144 RESID 173 (A): HA 4.050 4.050 4.165 -0.115 RESID 173 (A): C 178.090 178.090 179.425 -1.335 RESID 173 (A): CA 53.490 53.490 54.291 -0.801 RESID 173 (A): CB 18.450 18.450 17.608 0.842 RESID 173 (A): H 7.470 7.470 8.269 -0.799 RESID 174 (I): N 118.050 118.050 118.777 -0.727 RESID 174 (I): HA 3.180 3.180 3.844 -0.664 RESID 174 (I): C 176.250 176.250 177.886 -1.636 RESID 174 (I): CA 64.030 64.030 64.085 -0.055 RESID 174 (I): CB 37.280 37.280 37.082 0.198 RESID 174 (I): H 7.150 7.150 7.343 -0.193 RESID 175 (G): N 105.390 105.390 106.574 -1.184 RESID 175 (G): C 174.220 174.220 176.089 -1.869 RESID 175 (G): CA 46.700 46.700 47.032 -0.333 RESID 175 (G): H 7.550 7.550 7.776 -0.226 RESID 176 (Q): N 116.230 116.230 118.694 -2.464 RESID 176 (Q): HA 4.210 4.210 4.650 -0.440 RESID 176 (Q): C 178.120 178.120 178.083 0.037 RESID 176 (Q): CA 57.320 57.320 57.990 -0.670 RESID 176 (Q): CB 28.630 28.630 29.176 -0.546 RESID 176 (Q): H 7.390 7.390 8.014 -0.624 RESID 177 (D): N 120.000 120.000 120.997 -0.997 RESID 177 (D): HA 4.420 4.420 4.707 -0.287 RESID 177 (D): C 177.950 177.950 178.265 -0.315 RESID 177 (D): CA 55.840 55.840 55.928 -0.088 RESID 177 (D): CB 40.310 40.310 41.062 -0.752 RESID 177 (D): H 7.870 7.870 8.009 -0.139 RESID 178 (L): N 120.010 120.010 120.059 -0.049 RESID 178 (L): HA 3.650 3.650 3.964 -0.314 RESID 178 (L): C 175.810 175.810 178.223 -2.413 RESID 178 (L): CA 57.620 57.620 57.831 -0.211 RESID 178 (L): CB 41.880 41.880 41.566 0.314 RESID 178 (L): H 7.860 7.860 7.800 0.060 RESID 179 (F): N 110.580 110.580 113.588 -3.008 RESID 179 (F): HA 4.230 4.230 4.335 -0.105 RESID 179 (F): C 176.370 176.370 178.016 -1.646 RESID 179 (F): CA 58.730 58.730 60.374 -1.644 RESID 179 (F): CB 38.720 38.720 38.848 -0.128 RESID 179 (F): H 7.210 7.210 8.304 -1.094 RESID 180 (T): N 108.190 108.190 110.501 -2.311 RESID 180 (T): HA 4.300 4.300 4.317 -0.017 RESID 180 (T): C 174.400 174.400 175.298 -0.898 RESID 180 (T): CA 62.020 62.020 62.798 -0.778 RESID 180 (T): CB 69.730 69.730 70.107 -0.377 RESID 180 (T): H 7.550 7.550 7.705 -0.155 RESID 181 (D): N 120.060 120.060 122.847 -2.787 RESID 181 (D): HA 5.020 5.020 5.097 -0.077 RESID 181 (D): C 174.120 174.120 174.945 -0.825 RESID 181 (D): CA 50.560 50.560 50.866 -0.306 RESID 181 (D): CB 41.190 41.190 42.559 -1.369 RESID 181 (D): H 7.480 7.480 8.085 -0.605 RESID 182 (P): HA 4.320 4.320 4.292 0.028 RESID 182 (P): CA 64.280 64.280 64.802 -0.522 RESID 182 (P): CB 31.980 31.980 32.384 -0.404 RESID 183 (R): N 117.660 117.660 117.310 0.350 RESID 183 (R): HA 3.960 3.960 4.087 -0.127 RESID 183 (R): C 179.030 179.030 178.489 0.541 RESID 183 (R): CA 59.000 59.000 58.835 0.165 RESID 183 (R): CB 29.750 29.750 29.766 -0.016 RESID 183 (R): H 7.920 7.920 8.053 -0.133 RESID 184 (L): N 115.670 115.670 119.310 -3.640 RESID 184 (L): HA 3.850 3.850 3.943 -0.093 RESID 184 (L): C 178.770 178.770 179.033 -0.263 RESID 184 (L): CA 57.110 57.110 57.716 -0.606 RESID 184 (L): CB 41.310 41.310 41.624 -0.314 RESID 184 (L): H 7.750 7.750 7.740 0.010 RESID 185 (M): N 118.570 118.570 116.080 2.490 RESID 185 (M): HA 4.060 4.060 4.093 -0.033 RESID 185 (M): C 177.540 177.540 178.340 -0.800 RESID 185 (M): CA 58.090 58.090 59.517 -1.427 RESID 185 (M): CB 31.270 31.270 32.240 -0.970 RESID 185 (M): H 7.590 7.590 7.698 -0.108 RESID 186 (T): N 116.390 116.390 117.387 -0.997 RESID 186 (T): HA 3.680 3.680 4.029 -0.349 RESID 186 (T): C 177.440 177.440 176.628 0.812 RESID 186 (T): CA 66.940 66.940 66.260 0.680 RESID 186 (T): CB 68.030 68.030 68.090 -0.060 RESID 186 (T): H 7.180 7.180 7.758 -0.578 RESID 187 (I): N 123.840 123.840 122.507 1.333 RESID 187 (I): HA 3.290 3.290 3.775 -0.485 RESID 187 (I): C 176.660 176.660 178.178 -1.518 RESID 187 (I): CA 65.850 65.850 65.449 0.401 RESID 187 (I): CB 37.640 37.640 37.800 -0.160 RESID 187 (I): H 8.010 8.010 7.893 0.117 RESID 188 (M): N 118.210 118.210 118.319 -0.109 RESID 188 (M): HA 3.910 3.910 4.069 -0.159 RESID 188 (M): C 177.540 177.540 178.502 -0.962 RESID 188 (M): CA 58.530 58.530 58.105 0.425 RESID 188 (M): CB 31.200 31.200 31.095 0.106 RESID 188 (M): H 8.560 8.560 7.451 1.109 RESID 189 (A): N 119.850 119.850 122.559 -2.709 RESID 189 (A): HA 3.730 3.730 3.892 -0.162 RESID 189 (A): C 179.550 179.550 179.467 0.083 RESID 189 (A): CA 55.470 55.470 55.573 -0.103 RESID 189 (A): CB 17.640 17.640 18.183 -0.543 RESID 189 (A): H 8.210 8.210 8.152 0.058 RESID 190 (T): N 114.570 114.570 114.051 0.519 RESID 190 (T): HA 3.790 3.790 3.973 -0.183 RESID 190 (T): C 177.640 177.640 176.696 0.944 RESID 190 (T): CA 66.690 66.690 65.646 1.044 RESID 190 (T): CB 68.310 68.310 68.182 0.128 RESID 190 (T): H 7.740 7.740 7.739 0.001 RESID 191 (L): N 122.410 122.410 122.605 -0.195 RESID 191 (L): HA 3.930 3.930 3.961 -0.031 RESID 191 (L): C 178.470 178.470 179.949 -1.479 RESID 191 (L): CA 57.120 57.120 58.084 -0.964 RESID 191 (L): CB 41.830 41.830 41.706 0.124 RESID 191 (L): H 8.180 8.180 7.751 0.429 RESID 192 (M): N 115.320 115.320 117.144 -1.824 RESID 192 (M): HA 4.090 4.090 4.305 -0.215 RESID 192 (M): C 176.090 176.090 178.243 -2.153 RESID 192 (M): CA 56.390 56.390 57.474 -1.084 RESID 192 (M): CB 33.770 33.770 31.908 1.862 RESID 192 (M): H 7.880 7.880 8.573 -0.693 RESID 193 (G): N 107.490 107.490 105.034 2.456 RESID 193 (G): C 174.390 174.390 174.631 -0.241 RESID 193 (G): CA 45.880 45.880 44.865 1.015 RESID 193 (G): H 7.580 7.580 8.035 -0.455 RESID 194 (V): N 118.520 118.520 116.482 2.038 RESID 194 (V): HA 3.940 3.940 3.662 0.278 RESID 194 (V): C 174.760 174.760 175.043 -0.283 RESID 194 (V): CA 61.510 61.510 63.292 -1.782 RESID 194 (V): CB 32.670 32.670 30.921 1.749 RESID 194 (V): H 7.840 7.840 7.344 0.496 RESID 195 (D): N 124.550 124.550 117.923 6.627 RESID 195 (D): HA 4.430 4.430 4.357 0.073 RESID 195 (D): C 175.140 175.140 175.058 0.082 RESID 195 (D): CA 53.760 53.760 55.741 -1.981 RESID 195 (D): CB 40.920 40.920 39.913 1.007 RESID 195 (D): H 8.400 8.400 8.115 0.285 RESID 196 (L): N 123.930 123.930 117.334 6.596 RESID 196 (L): HA 4.200 4.200 4.539 -0.339 RESID 196 (L): C 175.950 175.950 175.273 0.677 RESID 196 (L): CA 54.380 54.380 53.904 0.476 RESID 196 (L): CB 41.610 41.610 44.789 -3.179 RESID 196 (L): H 8.160 8.160 7.430 0.730 N HA C CA CB H RESID 129 (D): -1.814 -0.319 0.828 -0.396 1.398 -0.055 RESID 130 (L): 0.389 -0.369 1.740 1.456 -5.149 0.421 RESID 131 (G): -1.503 ----- 0.913 0.804 ----- -0.203 RESID 132 (L): -5.427 -0.182 -0.358 0.503 -0.177 0.127 RESID 133 (T): 0.357 -0.273 0.072 0.231 -0.371 -0.484 RESID 134 (Q): -1.880 0.064 -0.092 -0.791 -0.069 -0.518 RESID 135 (L): 2.161 -0.111 -0.625 0.314 -0.291 0.303 RESID 136 (F): -1.084 -0.003 -2.178 1.035 0.642 0.824 RESID 137 (A): -2.060 0.071 -1.162 -0.984 -0.100 -1.134 RESID 138 (D): -0.444 -0.157 1.456 -0.958 0.444 -0.666 RESID 139 (P): ----- -0.163 ----- 1.255 -0.558 ----- RESID 140 (N): -1.328 0.366 -1.837 -1.651 1.484 -0.044 RESID 141 (L): -0.079 -0.745 -0.412 3.693 -0.184 -1.220 RESID 142 (I): -4.892 -0.243 0.489 -2.723 -2.994 -0.345 RESID 143 (E): 0.595 -0.287 0.412 -0.740 -0.689 -0.579 RESID 144 (N): -0.659 -0.177 1.307 -0.146 -1.255 0.084 RESID 145 (L): 2.126 -0.015 2.003 -0.393 0.231 0.457 RESID 146 (K): 1.169 -0.316 -1.263 0.285 0.084 0.419 RESID 147 (K): -2.481 -0.045 -2.742 -2.216 0.381 -0.467 RESID 148 (N): 6.775 -0.178 0.473 -1.720 -0.281 -0.975 RESID 149 (P): ----- -0.397 ----- 2.618 -2.094 ----- RESID 150 (K): -5.091 0.135 -0.312 -1.740 0.701 -0.304 RESID 151 (T): -4.731 0.334 -0.277 -3.200 1.623 -0.656 RESID 152 (S): 3.177 -0.373 1.443 1.045 -0.218 0.231 RESID 153 (E): -2.822 -0.081 1.292 -0.653 -0.850 0.500 RESID 154 (M): 2.533 -0.128 -0.934 -0.084 -1.299 0.272 RESID 155 (M): -1.685 0.083 -2.317 -3.386 -1.737 -0.144 RESID 156 (K): 0.341 -0.314 -1.046 -0.193 -1.013 -0.532 RESID 157 (D): 1.020 -0.109 0.317 -4.066 0.220 -0.402 RESID 158 (P): ----- -0.328 ----- 1.264 -0.590 ----- RESID 159 (Q): -2.527 -0.051 0.805 0.248 -0.232 -0.617 RESID 160 (L): 3.209 -0.053 -0.147 -0.135 -0.909 -0.880 RESID 161 (V): -1.000 -0.377 -0.866 0.832 0.065 0.041 RESID 162 (A): -3.782 -0.128 1.011 -0.641 -0.624 -0.293 RESID 163 (K): 1.418 -0.411 -1.321 -0.042 -0.408 -0.047 RESID 164 (L): -1.930 -0.352 0.281 -0.591 -0.027 -0.567 RESID 165 (I): -0.174 -0.126 1.299 -1.093 -0.138 -0.041 RESID 166 (G): 0.104 ----- 0.759 -0.543 ----- -0.029 RESID 167 (Y): -1.088 -0.015 0.249 -3.283 -2.271 -0.488 RESID 168 (K): 0.591 -0.244 -0.107 1.052 -1.176 -0.832 RESID 169 (Q): -2.279 0.070 -1.472 -1.962 -0.209 -0.416 RESID 170 (N): -2.093 0.086 -1.342 -3.202 -1.438 -0.049 RESID 171 (P): ----- -0.524 ----- 2.723 -0.543 ----- RESID 172 (Q): -7.378 -0.007 -0.225 -0.197 -0.848 -0.522 RESID 173 (A): -0.144 -0.115 -1.335 -0.801 0.842 -0.799 RESID 174 (I): -0.727 -0.664 -1.636 -0.055 0.198 -0.193 RESID 175 (G): -1.184 ----- -1.869 -0.333 ----- -0.226 RESID 176 (Q): -2.464 -0.440 0.037 -0.670 -0.546 -0.624 RESID 177 (D): -0.997 -0.287 -0.315 -0.088 -0.752 -0.139 RESID 178 (L): -0.049 -0.314 -2.413 -0.211 0.314 0.060 RESID 179 (F): -3.008 -0.105 -1.646 -1.644 -0.128 -1.094 RESID 180 (T): -2.311 -0.017 -0.898 -0.778 -0.377 -0.155 RESID 181 (D): -2.787 -0.077 -0.825 -0.306 -1.369 -0.605 RESID 182 (P): ----- 0.028 ----- -0.522 -0.404 ----- RESID 183 (R): 0.350 -0.127 0.541 0.165 -0.016 -0.133 RESID 184 (L): -3.640 -0.093 -0.263 -0.606 -0.314 0.010 RESID 185 (M): 2.490 -0.033 -0.800 -1.427 -0.970 -0.108 RESID 186 (T): -0.997 -0.349 0.812 0.680 -0.060 -0.578 RESID 187 (I): 1.333 -0.485 -1.518 0.401 -0.160 0.117 RESID 188 (M): -0.109 -0.159 -0.962 0.425 0.106 1.109 RESID 189 (A): -2.709 -0.162 0.083 -0.103 -0.543 0.058 RESID 190 (T): 0.519 -0.183 0.944 1.044 0.128 0.001 RESID 191 (L): -0.195 -0.031 -1.479 -0.964 0.124 0.429 RESID 192 (M): -1.824 -0.215 -2.153 -1.084 1.862 -0.693 RESID 193 (G): 2.456 ----- -0.241 1.015 ----- -0.455 RESID 194 (V): 2.038 0.278 -0.283 -1.782 1.749 0.496 RESID 195 (D): 6.627 0.073 0.082 -1.981 1.007 0.285 RESID 196 (L): 6.596 -0.339 0.677 0.476 -3.179 0.730 DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 63 Average Difference: 0.556 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 73 Average Difference: 0.163 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 63 Average Difference: 0.307 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 69 Average Difference: 0.407 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 65 Average Difference: 0.372 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 63 Average Difference: 0.196 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.385 -0.165 RESID 128 (P): CA 63.320 63.320 64.403 -1.083 RESID 128 (P): CB 31.680 31.680 31.903 -0.223 RESID 129 (D): N 119.320 119.320 118.535 0.785 RESID 129 (D): HA 4.400 4.400 4.534 -0.134 RESID 129 (D): C 176.120 176.120 174.871 1.249 RESID 129 (D): CA 54.050 54.050 53.826 0.224 RESID 129 (D): CB 40.770 40.770 41.600 -0.830 RESID 129 (D): H 8.310 8.310 8.081 0.229 RESID 130 (L): N 122.280 122.280 121.443 0.837 RESID 130 (L): HA 4.130 4.130 4.577 -0.447 RESID 130 (L): C 177.280 177.280 176.236 1.044 RESID 130 (L): CA 55.350 55.350 54.416 0.934 RESID 130 (L): CB 41.490 41.490 43.738 -2.248 RESID 130 (L): H 8.080 8.080 8.512 -0.432 RESID 131 (G): N 107.830 107.830 113.534 -5.704 RESID 131 (G): C 175.120 175.120 173.176 1.944 RESID 131 (G): CA 45.300 45.300 45.857 -0.557 RESID 131 (G): H 8.180 8.180 8.137 0.043 RESID 132 (L): N 121.080 121.080 118.661 2.419 RESID 132 (L): HA 3.870 3.870 4.314 -0.444 RESID 132 (L): C 178.000 178.000 177.429 0.571 RESID 132 (L): CA 57.180 57.180 53.435 3.745 RESID 132 (L): CB 41.870 41.870 42.760 -0.890 RESID 132 (L): H 8.150 8.150 7.402 0.748 RESID 133 (T): N 111.580 111.580 114.178 -2.598 RESID 133 (T): HA 3.730 3.730 3.928 -0.198 RESID 133 (T): C 176.530 176.530 176.039 0.491 RESID 133 (T): CA 65.940 65.940 65.888 0.052 RESID 133 (T): CB 68.130 68.130 68.697 -0.567 RESID 133 (T): H 7.970 7.970 8.608 -0.638 RESID 134 (Q): N 119.490 119.490 121.176 -1.686 RESID 134 (Q): HA 3.990 3.990 3.917 0.073 RESID 134 (Q): C 178.190 178.190 178.176 0.014 RESID 134 (Q): CA 57.930 57.930 58.628 -0.698 RESID 134 (Q): CB 27.850 27.850 28.010 -0.160 RESID 134 (Q): H 7.890 7.890 8.371 -0.481 RESID 135 (L): N 120.170 120.170 118.050 2.120 RESID 135 (L): HA 3.820 3.820 3.948 -0.128 RESID 135 (L): C 177.810 177.810 178.390 -0.580 RESID 135 (L): CA 57.470 57.470 57.170 0.300 RESID 135 (L): CB 41.640 41.640 41.919 -0.279 RESID 135 (L): H 7.600 7.600 7.318 0.282 RESID 136 (F): N 111.950 111.950 113.126 -1.176 RESID 136 (F): HA 4.380 4.380 4.392 -0.012 RESID 136 (F): C 174.990 174.990 177.173 -2.183 RESID 136 (F): CA 58.450 58.450 57.364 1.086 RESID 136 (F): CB 38.570 38.570 37.911 0.659 RESID 136 (F): H 7.410 7.410 6.621 0.789 RESID 137 (A): N 120.230 120.230 122.162 -1.932 RESID 137 (A): HA 4.130 4.130 4.153 -0.023 RESID 137 (A): C 177.090 177.090 178.236 -1.146 RESID 137 (A): CA 52.580 52.580 53.536 -0.956 RESID 137 (A): CB 18.660 18.660 18.750 -0.090 RESID 137 (A): H 7.330 7.330 8.509 -1.179 RESID 138 (D): N 119.830 119.830 120.804 -0.974 RESID 138 (D): HA 4.510 4.510 4.762 -0.252 RESID 138 (D): C 176.370 176.370 174.541 1.829 RESID 138 (D): CA 51.960 51.960 52.872 -0.912 RESID 138 (D): CB 41.990 41.990 41.650 0.341 RESID 138 (D): H 6.980 6.980 7.632 -0.652 RESID 139 (P): HA 4.260 4.260 4.392 -0.132 RESID 139 (P): CA 64.350 64.350 62.909 1.441 RESID 139 (P): CB 31.760 31.760 32.408 -0.648 RESID 140 (N): N 116.840 116.840 117.389 -0.549 RESID 140 (N): HA 4.840 4.840 4.477 0.363 RESID 140 (N): C 173.840 173.840 175.308 -1.468 RESID 140 (N): CA 52.380 52.380 54.159 -1.779 RESID 140 (N): CB 38.330 38.330 36.947 1.383 RESID 140 (N): H 8.670 8.670 8.683 -0.013 RESID 141 (L): N 120.290 120.290 120.027 0.263 RESID 141 (L): HA 3.790 3.790 4.530 -0.740 RESID 141 (L): C 177.120 177.120 177.490 -0.370 RESID 141 (L): CA 59.280 59.280 55.657 3.623 RESID 141 (L): CB 42.980 42.980 43.081 -0.101 RESID 141 (L): H 7.200 7.200 8.371 -1.171 RESID 142 (I): N 115.290 115.290 120.495 -5.205 RESID 142 (I): HA 3.480 3.480 3.676 -0.196 RESID 142 (I): C 177.990 177.990 177.451 0.539 RESID 142 (I): CA 62.690 62.690 65.240 -2.550 RESID 142 (I): CB 34.620 34.620 37.732 -3.112 RESID 142 (I): H 7.940 7.940 8.413 -0.473 RESID 143 (E): N 119.600 119.600 119.189 0.411 RESID 143 (E): HA 3.700 3.700 3.990 -0.290 RESID 143 (E): C 179.170 179.170 178.808 0.362 RESID 143 (E): CA 59.360 59.360 60.128 -0.768 RESID 143 (E): CB 28.520 28.520 29.185 -0.665 RESID 143 (E): H 7.970 7.970 8.579 -0.609 RESID 144 (N): N 117.170 117.170 117.974 -0.804 RESID 144 (N): HA 4.270 4.270 4.454 -0.184 RESID 144 (N): C 179.120 179.120 177.819 1.301 RESID 144 (N): CA 55.490 55.490 55.652 -0.162 RESID 144 (N): CB 36.550 36.550 37.841 -1.291 RESID 144 (N): H 8.450 8.450 8.354 0.096 RESID 145 (L): N 121.060 121.060 120.187 0.873 RESID 145 (L): HA 4.020 4.020 3.988 0.032 RESID 145 (L): C 180.260 180.260 178.560 1.700 RESID 145 (L): CA 56.620 56.620 57.444 -0.825 RESID 145 (L): CB 41.780 41.780 41.546 0.234 RESID 145 (L): H 7.990 7.990 7.600 0.390 RESID 146 (K): N 118.960 118.960 117.795 1.165 RESID 146 (K): HA 3.610 3.610 4.005 -0.395 RESID 146 (K): C 177.390 177.390 178.228 -0.838 RESID 146 (K): CA 59.640 59.640 59.310 0.330 RESID 146 (K): CB 32.450 32.450 32.356 0.094 RESID 146 (K): H 8.250 8.250 7.979 0.271 RESID 147 (K): N 114.720 114.720 116.630 -1.910 RESID 147 (K): HA 4.110 4.110 4.236 -0.126 RESID 147 (K): C 175.880 175.880 178.176 -2.296 RESID 147 (K): CA 56.210 56.210 58.229 -2.019 RESID 147 (K): CB 33.000 33.000 32.696 0.304 RESID 147 (K): H 7.130 7.130 7.641 -0.511 RESID 148 (N): N 122.180 122.180 115.498 6.682 RESID 148 (N): HA 4.740 4.740 4.906 -0.166 RESID 148 (N): C 174.000 174.000 173.526 0.474 RESID 148 (N): CA 50.970 50.970 52.797 -1.827 RESID 148 (N): CB 38.670 38.670 38.918 -0.248 RESID 148 (N): H 6.930 6.930 7.851 -0.921 RESID 149 (P): HA 4.300 4.300 4.700 -0.400 RESID 149 (P): CA 64.610 64.610 61.975 2.635 RESID 149 (P): CB 32.000 32.000 34.232 -2.232 RESID 150 (K): N 116.060 116.060 121.035 -4.975 RESID 150 (K): HA 4.070 4.070 3.953 0.117 RESID 150 (K): C 178.240 178.240 178.274 -0.034 RESID 150 (K): CA 57.950 57.950 59.573 -1.623 RESID 150 (K): CB 32.590 32.590 31.845 0.745 RESID 150 (K): H 8.520 8.520 8.819 -0.299 RESID 151 (T): N 105.190 105.190 110.579 -5.389 RESID 151 (T): HA 4.390 4.390 4.090 0.300 RESID 151 (T): C 176.090 176.090 176.089 0.001 RESID 151 (T): CA 61.400 61.400 64.810 -3.410 RESID 151 (T): CB 69.440 69.440 67.690 1.750 RESID 151 (T): H 7.490 7.490 8.217 -0.727 RESID 152 (S): N 119.700 119.700 116.988 2.712 RESID 152 (S): HA 3.770 3.770 4.162 -0.392 RESID 152 (S): C 177.470 177.470 176.119 1.351 RESID 152 (S): CA 62.450 62.450 61.414 1.036 RESID 152 (S): CB 62.520 62.520 62.575 -0.055 RESID 152 (S): H 8.190 8.190 7.945 0.245 RESID 153 (E): N 119.870 119.870 122.765 -2.895 RESID 153 (E): HA 3.890 3.890 3.960 -0.070 RESID 153 (E): C 180.040 180.040 178.717 1.323 RESID 153 (E): CA 58.700 58.700 59.373 -0.673 RESID 153 (E): CB 28.590 28.590 29.452 -0.862 RESID 153 (E): H 8.350 8.350 7.756 0.594 RESID 154 (M): N 119.430 119.430 116.873 2.557 RESID 154 (M): HA 4.040 4.040 4.170 -0.130 RESID 154 (M): C 177.110 177.110 178.134 -1.024 RESID 154 (M): CA 58.510 58.510 58.578 -0.068 RESID 154 (M): CB 31.430 31.430 32.731 -1.302 RESID 154 (M): H 7.850 7.850 7.643 0.207 RESID 155 (M): N 112.640 112.640 114.386 -1.746 RESID 155 (M): HA 4.340 4.340 4.253 0.087 RESID 155 (M): C 175.530 175.530 177.821 -2.291 RESID 155 (M): CA 53.790 53.790 57.163 -3.373 RESID 155 (M): CB 30.380 30.380 32.125 -1.745 RESID 155 (M): H 7.200 7.200 7.348 -0.148 RESID 156 (K): N 117.050 117.050 116.906 0.144 RESID 156 (K): HA 3.960 3.960 4.284 -0.324 RESID 156 (K): C 176.120 176.120 177.006 -0.886 RESID 156 (K): CA 57.090 57.090 57.277 -0.187 RESID 156 (K): CB 31.960 31.960 33.041 -1.081 RESID 156 (K): H 7.130 7.130 7.658 -0.528 RESID 157 (D): N 119.810 119.810 118.311 1.499 RESID 157 (D): HA 4.860 4.860 4.885 -0.025 RESID 157 (D): C 174.890 174.890 174.365 0.525 RESID 157 (D): CA 50.520 50.520 54.639 -4.119 RESID 157 (D): CB 41.010 41.010 40.749 0.261 RESID 157 (D): H 7.340 7.340 7.773 -0.433 RESID 158 (P): HA 4.130 4.130 4.445 -0.315 RESID 158 (P): CA 64.270 64.270 62.834 1.436 RESID 158 (P): CB 31.770 31.770 32.408 -0.638 RESID 159 (Q): N 117.760 117.760 120.275 -2.515 RESID 159 (Q): HA 4.000 4.000 4.041 -0.041 RESID 159 (Q): C 178.740 178.740 177.946 0.794 RESID 159 (Q): CA 58.220 58.220 58.039 0.181 RESID 159 (Q): CB 27.870 27.870 28.080 -0.210 RESID 159 (Q): H 8.150 8.150 8.768 -0.618 RESID 160 (L): N 123.300 123.300 120.203 3.097 RESID 160 (L): HA 3.970 3.970 4.020 -0.050 RESID 160 (L): C 177.980 177.980 178.168 -0.188 RESID 160 (L): CA 57.050 57.050 57.297 -0.247 RESID 160 (L): CB 40.760 40.760 41.642 -0.882 RESID 160 (L): H 7.110 7.110 7.995 -0.885 RESID 161 (V): N 118.390 118.390 119.287 -0.897 RESID 161 (V): HA 3.110 3.110 3.553 -0.443 RESID 161 (V): C 176.840 176.840 177.948 -1.108 RESID 161 (V): CA 67.700 67.700 66.635 1.065 RESID 161 (V): CB 31.260 31.260 30.613 0.646 RESID 161 (V): H 7.430 7.430 7.424 0.006 RESID 162 (A): N 117.600 117.600 121.706 -4.106 RESID 162 (A): HA 3.810 3.810 3.937 -0.127 RESID 162 (A): C 180.620 180.620 179.714 0.906 RESID 162 (A): CA 54.720 54.720 55.365 -0.645 RESID 162 (A): CB 17.490 17.490 18.192 -0.702 RESID 162 (A): H 7.500 7.500 7.825 -0.325 RESID 163 (K): N 119.880 119.880 118.508 1.372 RESID 163 (K): HA 3.570 3.570 3.984 -0.414 RESID 163 (K): C 177.800 177.800 179.118 -1.318 RESID 163 (K): CA 58.880 58.880 58.938 -0.058 RESID 163 (K): CB 31.610 31.610 32.031 -0.421 RESID 163 (K): H 7.350 7.350 7.413 -0.063 RESID 164 (L): N 118.020 118.020 119.993 -1.973 RESID 164 (L): HA 3.670 3.670 4.069 -0.399 RESID 164 (L): C 179.380 179.380 179.208 0.172 RESID 164 (L): CA 57.340 57.340 57.757 -0.417 RESID 164 (L): CB 41.660 41.660 41.709 -0.049 RESID 164 (L): H 7.660 7.660 8.125 -0.465 RESID 165 (I): N 118.070 118.070 118.295 -0.225 RESID 165 (I): HA 3.510 3.510 3.640 -0.130 RESID 165 (I): C 179.570 179.570 178.230 1.340 RESID 165 (I): CA 64.450 64.450 65.524 -1.074 RESID 165 (I): CB 37.310 37.310 37.463 -0.153 RESID 165 (I): H 8.030 8.030 7.981 0.049 RESID 166 (G): N 107.970 107.970 107.922 0.048 RESID 166 (G): C 176.470 176.470 175.708 0.762 RESID 166 (G): CA 46.410 46.410 46.951 -0.541 RESID 166 (G): H 7.590 7.590 7.618 -0.028 RESID 167 (Y): N 121.270 121.270 122.348 -1.078 RESID 167 (Y): HA 4.190 4.190 4.209 -0.019 RESID 167 (Y): C 176.470 176.470 176.221 0.249 RESID 167 (Y): CA 57.130 57.130 60.401 -3.271 RESID 167 (Y): CB 35.950 35.950 38.224 -2.274 RESID 167 (Y): H 7.350 7.350 7.858 -0.508 RESID 168 (K): N 116.520 116.520 116.011 0.509 RESID 168 (K): HA 3.820 3.820 4.058 -0.238 RESID 168 (K): C 177.810 177.810 177.916 -0.106 RESID 168 (K): CA 59.390 59.390 58.340 1.050 RESID 168 (K): CB 31.580 31.580 32.750 -1.170 RESID 168 (K): H 7.460 7.460 8.275 -0.815 RESID 169 (Q): N 113.750 113.750 116.071 -2.321 RESID 169 (Q): HA 4.220 4.220 4.154 0.066 RESID 169 (Q): C 175.840 175.840 177.411 -1.571 RESID 169 (Q): CA 56.230 56.230 58.167 -1.937 RESID 169 (Q): CB 29.290 29.290 29.383 -0.092 RESID 169 (Q): H 7.220 7.220 7.656 -0.436 RESID 170 (N): N 114.130 114.130 116.295 -2.165 RESID 170 (N): HA 5.050 5.050 4.956 0.094 RESID 170 (N): C 172.200 172.200 173.548 -1.348 RESID 170 (N): CA 50.780 50.780 53.548 -2.768 RESID 170 (N): CB 38.380 38.380 39.714 -1.334 RESID 170 (N): H 7.580 7.580 7.655 -0.075 RESID 171 (P): HA 4.130 4.130 4.677 -0.547 RESID 171 (P): CA 64.800 64.800 62.086 2.714 RESID 171 (P): CB 31.360 31.360 31.943 -0.583 RESID 172 (Q): N 115.570 115.570 124.885 -9.315 RESID 172 (Q): HA 3.770 3.770 3.833 -0.063 RESID 172 (Q): C 177.360 177.360 177.594 -0.234 RESID 172 (Q): CA 57.950 57.950 58.206 -0.256 RESID 172 (Q): CB 27.050 27.050 27.671 -0.621 RESID 172 (Q): H 8.160 8.160 8.565 -0.405 RESID 173 (A): N 121.420 121.420 121.815 -0.395 RESID 173 (A): HA 4.050 4.050 4.165 -0.115 RESID 173 (A): C 178.090 178.090 179.554 -1.464 RESID 173 (A): CA 53.490 53.490 53.924 -0.434 RESID 173 (A): CB 18.450 18.450 17.629 0.821 RESID 173 (A): H 7.470 7.470 8.111 -0.641 RESID 174 (I): N 118.050 118.050 118.837 -0.787 RESID 174 (I): HA 3.180 3.180 3.878 -0.698 RESID 174 (I): C 176.250 176.250 177.912 -1.662 RESID 174 (I): CA 64.030 64.030 64.140 -0.110 RESID 174 (I): CB 37.280 37.280 37.096 0.184 RESID 174 (I): H 7.150 7.150 7.330 -0.180 RESID 175 (G): N 105.390 105.390 106.606 -1.216 RESID 175 (G): C 174.220 174.220 176.292 -2.072 RESID 175 (G): CA 46.700 46.700 47.115 -0.415 RESID 175 (G): H 7.550 7.550 7.837 -0.287 RESID 176 (Q): N 116.230 116.230 117.888 -1.658 RESID 176 (Q): HA 4.210 4.210 4.678 -0.468 RESID 176 (Q): C 178.120 178.120 177.893 0.227 RESID 176 (Q): CA 57.320 57.320 57.837 -0.517 RESID 176 (Q): CB 28.630 28.630 28.869 -0.239 RESID 176 (Q): H 7.390 7.390 7.926 -0.536 RESID 177 (D): N 120.000 120.000 121.225 -1.225 RESID 177 (D): HA 4.420 4.420 4.680 -0.260 RESID 177 (D): C 177.950 177.950 178.464 -0.514 RESID 177 (D): CA 55.840 55.840 56.021 -0.181 RESID 177 (D): CB 40.310 40.310 40.921 -0.611 RESID 177 (D): H 7.870 7.870 8.038 -0.168 RESID 178 (L): N 120.010 120.010 120.326 -0.316 RESID 178 (L): HA 3.650 3.650 3.979 -0.329 RESID 178 (L): C 175.810 175.810 178.199 -2.389 RESID 178 (L): CA 57.620 57.620 57.801 -0.181 RESID 178 (L): CB 41.880 41.880 41.689 0.191 RESID 178 (L): H 7.860 7.860 7.735 0.125 RESID 179 (F): N 110.580 110.580 111.909 -1.329 RESID 179 (F): HA 4.230 4.230 4.316 -0.086 RESID 179 (F): C 176.370 176.370 177.385 -1.015 RESID 179 (F): CA 58.730 58.730 60.131 -1.401 RESID 179 (F): CB 38.720 38.720 38.891 -0.171 RESID 179 (F): H 7.210 7.210 7.852 -0.642 RESID 180 (T): N 108.190 108.190 108.922 -0.732 RESID 180 (T): HA 4.300 4.300 4.289 0.011 RESID 180 (T): C 174.400 174.400 175.311 -0.911 RESID 180 (T): CA 62.020 62.020 62.643 -0.623 RESID 180 (T): CB 69.730 69.730 69.931 -0.201 RESID 180 (T): H 7.550 7.550 7.479 0.071 RESID 181 (D): N 120.060 120.060 122.668 -2.608 RESID 181 (D): HA 5.020 5.020 5.063 -0.043 RESID 181 (D): C 174.120 174.120 175.475 -1.355 RESID 181 (D): CA 50.560 50.560 50.700 -0.140 RESID 181 (D): CB 41.190 41.190 42.947 -1.757 RESID 181 (D): H 7.480 7.480 8.027 -0.547 RESID 182 (P): HA 4.320 4.320 4.339 -0.019 RESID 182 (P): CA 64.280 64.280 64.827 -0.547 RESID 182 (P): CB 31.980 31.980 32.565 -0.585 RESID 183 (R): N 117.660 117.660 118.667 -1.007 RESID 183 (R): HA 3.960 3.960 4.094 -0.134 RESID 183 (R): C 179.030 179.030 178.602 0.428 RESID 183 (R): CA 59.000 59.000 58.837 0.163 RESID 183 (R): CB 29.750 29.750 29.297 0.453 RESID 183 (R): H 7.920 7.920 8.100 -0.180 RESID 184 (L): N 115.670 115.670 119.602 -3.932 RESID 184 (L): HA 3.850 3.850 3.954 -0.104 RESID 184 (L): C 178.770 178.770 179.095 -0.325 RESID 184 (L): CA 57.110 57.110 57.781 -0.671 RESID 184 (L): CB 41.310 41.310 41.601 -0.291 RESID 184 (L): H 7.750 7.750 8.162 -0.412 RESID 185 (M): N 118.570 118.570 116.579 1.991 RESID 185 (M): HA 4.060 4.060 4.093 -0.033 RESID 185 (M): C 177.540 177.540 178.345 -0.805 RESID 185 (M): CA 58.090 58.090 59.712 -1.622 RESID 185 (M): CB 31.270 31.270 32.183 -0.913 RESID 185 (M): H 7.590 7.590 7.757 -0.167 RESID 186 (T): N 116.390 116.390 117.426 -1.036 RESID 186 (T): HA 3.680 3.680 4.004 -0.324 RESID 186 (T): C 177.440 177.440 176.407 1.033 RESID 186 (T): CA 66.940 66.940 67.302 -0.362 RESID 186 (T): CB 68.030 68.030 68.228 -0.198 RESID 186 (T): H 7.180 7.180 7.758 -0.578 RESID 187 (I): N 123.840 123.840 122.152 1.688 RESID 187 (I): HA 3.290 3.290 3.749 -0.459 RESID 187 (I): C 176.660 176.660 178.101 -1.441 RESID 187 (I): CA 65.850 65.850 65.649 0.201 RESID 187 (I): CB 37.640 37.640 37.890 -0.250 RESID 187 (I): H 8.010 8.010 7.836 0.174 RESID 188 (M): N 118.210 118.210 117.998 0.212 RESID 188 (M): HA 3.910 3.910 4.066 -0.156 RESID 188 (M): C 177.540 177.540 178.430 -0.890 RESID 188 (M): CA 58.530 58.530 58.985 -0.455 RESID 188 (M): CB 31.200 31.200 31.661 -0.461 RESID 188 (M): H 8.560 8.560 7.367 1.193 RESID 189 (A): N 119.850 119.850 121.945 -2.095 RESID 189 (A): HA 3.730 3.730 3.920 -0.190 RESID 189 (A): C 179.550 179.550 179.264 0.286 RESID 189 (A): CA 55.470 55.470 55.642 -0.172 RESID 189 (A): CB 17.640 17.640 18.129 -0.489 RESID 189 (A): H 8.210 8.210 8.403 -0.193 RESID 190 (T): N 114.570 114.570 113.431 1.139 RESID 190 (T): HA 3.790 3.790 3.949 -0.159 RESID 190 (T): C 177.640 177.640 176.612 1.028 RESID 190 (T): CA 66.690 66.690 66.196 0.494 RESID 190 (T): CB 68.310 68.310 68.498 -0.188 RESID 190 (T): H 7.740 7.740 7.699 0.041 RESID 191 (L): N 122.410 122.410 122.018 0.392 RESID 191 (L): HA 3.930 3.930 3.985 -0.055 RESID 191 (L): C 178.470 178.470 179.611 -1.141 RESID 191 (L): CA 57.120 57.120 58.078 -0.958 RESID 191 (L): CB 41.830 41.830 41.779 0.051 RESID 191 (L): H 8.180 8.180 7.558 0.622 RESID 192 (M): N 115.320 115.320 117.247 -1.927 RESID 192 (M): HA 4.090 4.090 4.305 -0.215 RESID 192 (M): C 176.090 176.090 178.312 -2.222 RESID 192 (M): CA 56.390 56.390 57.265 -0.875 RESID 192 (M): CB 33.770 33.770 31.786 1.984 RESID 192 (M): H 7.880 7.880 8.581 -0.701 RESID 193 (G): N 107.490 107.490 105.440 2.050 RESID 193 (G): C 174.390 174.390 174.681 -0.291 RESID 193 (G): CA 45.880 45.880 44.884 0.996 RESID 193 (G): H 7.580 7.580 8.211 -0.631 RESID 194 (V): N 118.520 118.520 117.109 1.411 RESID 194 (V): HA 3.940 3.940 3.649 0.291 RESID 194 (V): C 174.760 174.760 175.432 -0.672 RESID 194 (V): CA 61.510 61.510 63.236 -1.726 RESID 194 (V): CB 32.670 32.670 30.191 2.479 RESID 194 (V): H 7.840 7.840 7.456 0.384 RESID 195 (D): N 124.550 124.550 117.726 6.824 RESID 195 (D): HA 4.430 4.430 4.272 0.158 RESID 195 (D): C 175.140 175.140 177.074 -1.934 RESID 195 (D): CA 53.760 53.760 55.411 -1.651 RESID 195 (D): CB 40.920 40.920 39.563 1.357 RESID 195 (D): H 8.400 8.400 8.107 0.293 RESID 196 (L): N 123.930 123.930 114.700 9.230 RESID 196 (L): HA 4.200 4.200 3.721 0.479 RESID 196 (L): C 175.950 175.950 177.172 -1.222 RESID 196 (L): CA 54.380 54.380 58.078 -3.698 RESID 196 (L): CB 41.610 41.610 40.356 1.254 RESID 196 (L): H 8.160 8.160 8.435 -0.275 N HA C CA CB H RESID 129 (D): 0.785 -0.134 1.249 0.224 -0.830 0.229 RESID 130 (L): 0.837 -0.447 1.044 0.934 -2.248 -0.432 RESID 131 (G): -5.704 ----- 1.944 -0.557 ----- 0.043 RESID 132 (L): 2.419 -0.444 0.571 3.745 -0.890 0.748 RESID 133 (T): -2.598 -0.198 0.491 0.052 -0.567 -0.638 RESID 134 (Q): -1.686 0.073 0.014 -0.698 -0.160 -0.481 RESID 135 (L): 2.120 -0.128 -0.580 0.300 -0.279 0.282 RESID 136 (F): -1.176 -0.012 -2.183 1.086 0.659 0.789 RESID 137 (A): -1.932 -0.023 -1.146 -0.956 -0.090 -1.179 RESID 138 (D): -0.974 -0.252 1.829 -0.912 0.341 -0.652 RESID 139 (P): ----- -0.132 ----- 1.441 -0.648 ----- RESID 140 (N): -0.549 0.363 -1.468 -1.779 1.383 -0.013 RESID 141 (L): 0.263 -0.740 -0.370 3.623 -0.101 -1.171 RESID 142 (I): -5.205 -0.196 0.539 -2.550 -3.112 -0.473 RESID 143 (E): 0.411 -0.290 0.362 -0.768 -0.665 -0.609 RESID 144 (N): -0.804 -0.184 1.301 -0.162 -1.291 0.096 RESID 145 (L): 0.873 0.032 1.700 -0.825 0.234 0.390 RESID 146 (K): 1.165 -0.395 -0.838 0.330 0.094 0.271 RESID 147 (K): -1.910 -0.126 -2.296 -2.019 0.304 -0.511 RESID 148 (N): 6.682 -0.166 0.474 -1.827 -0.248 -0.921 RESID 149 (P): ----- -0.400 ----- 2.635 -2.232 ----- RESID 150 (K): -4.975 0.117 -0.034 -1.623 0.745 -0.299 RESID 151 (T): -5.389 0.300 0.001 -3.410 1.750 -0.727 RESID 152 (S): 2.712 -0.392 1.351 1.036 -0.055 0.245 RESID 153 (E): -2.895 -0.070 1.323 -0.673 -0.862 0.594 RESID 154 (M): 2.557 -0.130 -1.024 -0.068 -1.302 0.207 RESID 155 (M): -1.746 0.087 -2.291 -3.373 -1.745 -0.148 RESID 156 (K): 0.144 -0.324 -0.886 -0.187 -1.081 -0.528 RESID 157 (D): 1.499 -0.025 0.525 -4.119 0.261 -0.433 RESID 158 (P): ----- -0.315 ----- 1.436 -0.638 ----- RESID 159 (Q): -2.515 -0.041 0.794 0.181 -0.210 -0.618 RESID 160 (L): 3.097 -0.050 -0.188 -0.247 -0.882 -0.885 RESID 161 (V): -0.897 -0.443 -1.108 1.065 0.646 0.006 RESID 162 (A): -4.106 -0.127 0.906 -0.645 -0.702 -0.325 RESID 163 (K): 1.372 -0.414 -1.318 -0.058 -0.421 -0.063 RESID 164 (L): -1.973 -0.399 0.172 -0.417 -0.049 -0.465 RESID 165 (I): -0.225 -0.130 1.340 -1.074 -0.153 0.049 RESID 166 (G): 0.048 ----- 0.762 -0.541 ----- -0.028 RESID 167 (Y): -1.078 -0.019 0.249 -3.271 -2.274 -0.508 RESID 168 (K): 0.509 -0.238 -0.106 1.050 -1.170 -0.815 RESID 169 (Q): -2.321 0.066 -1.571 -1.937 -0.092 -0.436 RESID 170 (N): -2.165 0.094 -1.348 -2.768 -1.334 -0.075 RESID 171 (P): ----- -0.547 ----- 2.714 -0.583 ----- RESID 172 (Q): -9.315 -0.063 -0.234 -0.256 -0.621 -0.405 RESID 173 (A): -0.395 -0.115 -1.464 -0.434 0.821 -0.641 RESID 174 (I): -0.787 -0.698 -1.662 -0.110 0.184 -0.180 RESID 175 (G): -1.216 ----- -2.072 -0.415 ----- -0.287 RESID 176 (Q): -1.658 -0.468 0.227 -0.517 -0.239 -0.536 RESID 177 (D): -1.225 -0.260 -0.514 -0.181 -0.611 -0.168 RESID 178 (L): -0.316 -0.329 -2.389 -0.181 0.191 0.125 RESID 179 (F): -1.329 -0.086 -1.015 -1.401 -0.171 -0.642 RESID 180 (T): -0.732 0.011 -0.911 -0.623 -0.201 0.071 RESID 181 (D): -2.608 -0.043 -1.355 -0.140 -1.757 -0.547 RESID 182 (P): ----- -0.019 ----- -0.547 -0.585 ----- RESID 183 (R): -1.007 -0.134 0.428 0.163 0.453 -0.180 RESID 184 (L): -3.932 -0.104 -0.325 -0.671 -0.291 -0.412 RESID 185 (M): 1.991 -0.033 -0.805 -1.622 -0.913 -0.167 RESID 186 (T): -1.036 -0.324 1.033 -0.362 -0.198 -0.578 RESID 187 (I): 1.688 -0.459 -1.441 0.201 -0.250 0.174 RESID 188 (M): 0.212 -0.156 -0.890 -0.455 -0.461 1.193 RESID 189 (A): -2.095 -0.190 0.286 -0.172 -0.489 -0.193 RESID 190 (T): 1.139 -0.159 1.028 0.494 -0.188 0.041 RESID 191 (L): 0.392 -0.055 -1.141 -0.958 0.051 0.622 RESID 192 (M): -1.927 -0.215 -2.222 -0.875 1.984 -0.701 RESID 193 (G): 2.050 ----- -0.291 0.996 ----- -0.631 RESID 194 (V): 1.411 0.291 -0.672 -1.726 2.479 0.384 RESID 195 (D): 6.824 0.158 -1.934 -1.651 1.357 0.293 RESID 196 (L): 9.230 0.479 -1.222 -3.698 1.254 -0.275 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 63 Average Difference: 0.476 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 73 Average Difference: 0.137 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 63 Average Difference: 0.307 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 69 Average Difference: 0.461 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 65 Average Difference: 0.291 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 63 Average Difference: 0.208 +/- 0.477 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.363 -0.143 RESID 128 (P): CA 63.320 63.320 63.673 -0.353 RESID 128 (P): CB 31.680 31.680 31.898 -0.218 RESID 129 (D): N 119.320 119.320 119.444 -0.124 RESID 129 (D): HA 4.400 4.400 4.366 0.034 RESID 129 (D): C 176.120 176.120 175.933 0.187 RESID 129 (D): CA 54.050 54.050 54.493 -0.443 RESID 129 (D): CB 40.770 40.770 40.905 -0.135 RESID 129 (D): H 8.310 8.310 8.182 0.128 RESID 130 (L): N 122.280 122.280 119.913 2.367 RESID 130 (L): HA 4.130 4.130 3.996 0.134 RESID 130 (L): C 177.280 177.280 177.265 0.015 RESID 130 (L): CA 55.350 55.350 55.865 -0.515 RESID 130 (L): CB 41.490 41.490 42.288 -0.798 RESID 130 (L): H 8.080 8.080 8.242 -0.162 RESID 131 (G): N 107.830 107.830 106.170 1.660 RESID 131 (G): C 175.120 175.120 173.231 1.889 RESID 131 (G): CA 45.300 45.300 45.393 -0.093 RESID 131 (G): H 8.180 8.180 8.388 -0.208 RESID 132 (L): N 121.080 121.080 116.080 5.000 RESID 132 (L): HA 3.870 3.870 4.503 -0.633 RESID 132 (L): C 178.000 178.000 177.745 0.255 RESID 132 (L): CA 57.180 57.180 53.635 3.545 RESID 132 (L): CB 41.870 41.870 44.404 -2.534 RESID 132 (L): H 8.150 8.150 7.440 0.710 RESID 133 (T): N 111.580 111.580 113.519 -1.939 RESID 133 (T): HA 3.730 3.730 3.984 -0.254 RESID 133 (T): C 176.530 176.530 176.120 0.410 RESID 133 (T): CA 65.940 65.940 66.271 -0.331 RESID 133 (T): CB 68.130 68.130 68.830 -0.700 RESID 133 (T): H 7.970 7.970 8.707 -0.737 RESID 134 (Q): N 119.490 119.490 120.966 -1.476 RESID 134 (Q): HA 3.990 3.990 3.894 0.096 RESID 134 (Q): C 178.190 178.190 178.092 0.098 RESID 134 (Q): CA 57.930 57.930 58.655 -0.725 RESID 134 (Q): CB 27.850 27.850 28.094 -0.244 RESID 134 (Q): H 7.890 7.890 8.361 -0.471 RESID 135 (L): N 120.170 120.170 118.122 2.048 RESID 135 (L): HA 3.820 3.820 3.940 -0.120 RESID 135 (L): C 177.810 177.810 178.410 -0.600 RESID 135 (L): CA 57.470 57.470 57.166 0.304 RESID 135 (L): CB 41.640 41.640 41.916 -0.276 RESID 135 (L): H 7.600 7.600 7.252 0.348 RESID 136 (F): N 111.950 111.950 113.175 -1.225 RESID 136 (F): HA 4.380 4.380 4.380 0.000 RESID 136 (F): C 174.990 174.990 177.180 -2.190 RESID 136 (F): CA 58.450 58.450 57.397 1.053 RESID 136 (F): CB 38.570 38.570 37.929 0.641 RESID 136 (F): H 7.410 7.410 6.586 0.824 RESID 137 (A): N 120.230 120.230 122.246 -2.016 RESID 137 (A): HA 4.130 4.130 4.145 -0.015 RESID 137 (A): C 177.090 177.090 178.262 -1.172 RESID 137 (A): CA 52.580 52.580 53.519 -0.938 RESID 137 (A): CB 18.660 18.660 18.727 -0.067 RESID 137 (A): H 7.330 7.330 8.504 -1.174 RESID 138 (D): N 119.830 119.830 120.549 -0.719 RESID 138 (D): HA 4.510 4.510 4.666 -0.156 RESID 138 (D): C 176.370 176.370 174.961 1.409 RESID 138 (D): CA 51.960 51.960 53.090 -1.131 RESID 138 (D): CB 41.990 41.990 41.519 0.471 RESID 138 (D): H 6.980 6.980 7.651 -0.671 RESID 139 (P): HA 4.260 4.260 4.421 -0.161 RESID 139 (P): CA 64.350 64.350 63.084 1.266 RESID 139 (P): CB 31.760 31.760 32.325 -0.565 RESID 140 (N): N 116.840 116.840 118.204 -1.364 RESID 140 (N): HA 4.840 4.840 4.473 0.367 RESID 140 (N): C 173.840 173.840 175.686 -1.846 RESID 140 (N): CA 52.380 52.380 54.037 -1.657 RESID 140 (N): CB 38.330 38.330 36.848 1.482 RESID 140 (N): H 8.670 8.670 8.711 -0.041 RESID 141 (L): N 120.290 120.290 120.449 -0.159 RESID 141 (L): HA 3.790 3.790 4.536 -0.746 RESID 141 (L): C 177.120 177.120 177.520 -0.400 RESID 141 (L): CA 59.280 59.280 55.592 3.688 RESID 141 (L): CB 42.980 42.980 43.177 -0.197 RESID 141 (L): H 7.200 7.200 8.424 -1.224 RESID 142 (I): N 115.290 115.290 120.210 -4.920 RESID 142 (I): HA 3.480 3.480 3.725 -0.245 RESID 142 (I): C 177.990 177.990 177.494 0.496 RESID 142 (I): CA 62.690 62.690 65.327 -2.637 RESID 142 (I): CB 34.620 34.620 37.642 -3.022 RESID 142 (I): H 7.940 7.940 8.285 -0.345 RESID 143 (E): N 119.600 119.600 119.034 0.566 RESID 143 (E): HA 3.700 3.700 3.992 -0.292 RESID 143 (E): C 179.170 179.170 178.720 0.450 RESID 143 (E): CA 59.360 59.360 60.097 -0.737 RESID 143 (E): CB 28.520 28.520 29.215 -0.695 RESID 143 (E): H 7.970 7.970 8.539 -0.569 RESID 144 (N): N 117.170 117.170 117.832 -0.662 RESID 144 (N): HA 4.270 4.270 4.447 -0.177 RESID 144 (N): C 179.120 179.120 177.797 1.323 RESID 144 (N): CA 55.490 55.490 55.641 -0.151 RESID 144 (N): CB 36.550 36.550 37.790 -1.240 RESID 144 (N): H 8.450 8.450 8.374 0.076 RESID 145 (L): N 121.060 121.060 118.988 2.072 RESID 145 (L): HA 4.020 4.020 4.027 -0.007 RESID 145 (L): C 180.260 180.260 178.170 2.090 RESID 145 (L): CA 56.620 56.620 57.043 -0.423 RESID 145 (L): CB 41.780 41.780 41.524 0.256 RESID 145 (L): H 7.990 7.990 7.536 0.454 RESID 146 (K): N 118.960 118.960 117.639 1.321 RESID 146 (K): HA 3.610 3.610 3.976 -0.366 RESID 146 (K): C 177.390 177.390 178.260 -0.870 RESID 146 (K): CA 59.640 59.640 59.281 0.359 RESID 146 (K): CB 32.450 32.450 32.287 0.163 RESID 146 (K): H 8.250 8.250 7.835 0.415 RESID 147 (K): N 114.720 114.720 116.611 -1.891 RESID 147 (K): HA 4.110 4.110 4.222 -0.112 RESID 147 (K): C 175.880 175.880 178.300 -2.420 RESID 147 (K): CA 56.210 56.210 58.285 -2.075 RESID 147 (K): CB 33.000 33.000 32.685 0.315 RESID 147 (K): H 7.130 7.130 7.671 -0.541 RESID 148 (N): N 122.180 122.180 115.381 6.799 RESID 148 (N): HA 4.740 4.740 4.915 -0.175 RESID 148 (N): C 174.000 174.000 173.508 0.492 RESID 148 (N): CA 50.970 50.970 52.715 -1.746 RESID 148 (N): CB 38.670 38.670 38.968 -0.298 RESID 148 (N): H 6.930 6.930 7.895 -0.965 RESID 149 (P): HA 4.300 4.300 4.698 -0.398 RESID 149 (P): CA 64.610 64.610 61.989 2.621 RESID 149 (P): CB 32.000 32.000 34.171 -2.171 RESID 150 (K): N 116.060 116.060 120.866 -4.806 RESID 150 (K): HA 4.070 4.070 3.980 0.090 RESID 150 (K): C 178.240 178.240 178.318 -0.078 RESID 150 (K): CA 57.950 57.950 59.865 -1.915 RESID 150 (K): CB 32.590 32.590 31.814 0.776 RESID 150 (K): H 8.520 8.520 8.770 -0.250 RESID 151 (T): N 105.190 105.190 111.510 -6.320 RESID 151 (T): HA 4.390 4.390 4.078 0.312 RESID 151 (T): C 176.090 176.090 176.039 0.051 RESID 151 (T): CA 61.400 61.400 65.084 -3.683 RESID 151 (T): CB 69.440 69.440 67.590 1.850 RESID 151 (T): H 7.490 7.490 8.166 -0.676 RESID 152 (S): N 119.700 119.700 116.656 3.044 RESID 152 (S): HA 3.770 3.770 4.125 -0.355 RESID 152 (S): C 177.470 177.470 175.957 1.513 RESID 152 (S): CA 62.450 62.450 61.525 0.925 RESID 152 (S): CB 62.520 62.520 62.625 -0.105 RESID 152 (S): H 8.190 8.190 7.941 0.249 RESID 153 (E): N 119.870 119.870 122.662 -2.792 RESID 153 (E): HA 3.890 3.890 3.963 -0.073 RESID 153 (E): C 180.040 180.040 178.724 1.316 RESID 153 (E): CA 58.700 58.700 59.340 -0.640 RESID 153 (E): CB 28.590 28.590 29.453 -0.863 RESID 153 (E): H 8.350 8.350 7.889 0.461 RESID 154 (M): N 119.430 119.430 117.020 2.410 RESID 154 (M): HA 4.040 4.040 4.165 -0.125 RESID 154 (M): C 177.110 177.110 178.157 -1.047 RESID 154 (M): CA 58.510 58.510 58.656 -0.146 RESID 154 (M): CB 31.430 31.430 32.738 -1.308 RESID 154 (M): H 7.850 7.850 7.581 0.269 RESID 155 (M): N 112.640 112.640 114.265 -1.625 RESID 155 (M): HA 4.340 4.340 4.256 0.084 RESID 155 (M): C 175.530 175.530 177.821 -2.291 RESID 155 (M): CA 53.790 53.790 57.139 -3.349 RESID 155 (M): CB 30.380 30.380 32.044 -1.664 RESID 155 (M): H 7.200 7.200 7.363 -0.163 RESID 156 (K): N 117.050 117.050 116.704 0.346 RESID 156 (K): HA 3.960 3.960 4.262 -0.302 RESID 156 (K): C 176.120 176.120 177.151 -1.031 RESID 156 (K): CA 57.090 57.090 57.345 -0.255 RESID 156 (K): CB 31.960 31.960 32.928 -0.968 RESID 156 (K): H 7.130 7.130 7.631 -0.501 RESID 157 (D): N 119.810 119.810 118.449 1.361 RESID 157 (D): HA 4.860 4.860 4.982 -0.122 RESID 157 (D): C 174.890 174.890 174.500 0.390 RESID 157 (D): CA 50.520 50.520 54.214 -3.694 RESID 157 (D): CB 41.010 41.010 40.512 0.498 RESID 157 (D): H 7.340 7.340 7.743 -0.403 RESID 158 (P): HA 4.130 4.130 4.474 -0.344 RESID 158 (P): CA 64.270 64.270 62.924 1.346 RESID 158 (P): CB 31.770 31.770 32.399 -0.629 RESID 159 (Q): N 117.760 117.760 120.259 -2.499 RESID 159 (Q): HA 4.000 4.000 4.039 -0.039 RESID 159 (Q): C 178.740 178.740 177.952 0.788 RESID 159 (Q): CA 58.220 58.220 58.057 0.163 RESID 159 (Q): CB 27.870 27.870 28.079 -0.209 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.002 3.298 RESID 160 (L): HA 3.970 3.970 4.013 -0.043 RESID 160 (L): C 177.980 177.980 178.170 -0.190 RESID 160 (L): CA 57.050 57.050 57.454 -0.404 RESID 160 (L): CB 40.760 40.760 41.593 -0.833 RESID 160 (L): H 7.110 7.110 7.971 -0.861 RESID 161 (V): N 118.390 118.390 119.749 -1.359 RESID 161 (V): HA 3.110 3.110 3.562 -0.452 RESID 161 (V): C 176.840 176.840 177.760 -0.920 RESID 161 (V): CA 67.700 67.700 66.638 1.062 RESID 161 (V): CB 31.260 31.260 30.744 0.516 RESID 161 (V): H 7.430 7.430 7.413 0.017 RESID 162 (A): N 117.600 117.600 121.275 -3.675 RESID 162 (A): HA 3.810 3.810 3.950 -0.140 RESID 162 (A): C 180.620 180.620 179.729 0.891 RESID 162 (A): CA 54.720 54.720 55.358 -0.638 RESID 162 (A): CB 17.490 17.490 18.119 -0.629 RESID 162 (A): H 7.500 7.500 7.771 -0.271 RESID 163 (K): N 119.880 119.880 118.522 1.358 RESID 163 (K): HA 3.570 3.570 3.985 -0.415 RESID 163 (K): C 177.800 177.800 179.125 -1.325 RESID 163 (K): CA 58.880 58.880 58.935 -0.055 RESID 163 (K): CB 31.610 31.610 32.037 -0.427 RESID 163 (K): H 7.350 7.350 7.410 -0.060 RESID 164 (L): N 118.020 118.020 120.006 -1.986 RESID 164 (L): HA 3.670 3.670 4.063 -0.393 RESID 164 (L): C 179.380 179.380 179.212 0.168 RESID 164 (L): CA 57.340 57.340 57.774 -0.434 RESID 164 (L): CB 41.660 41.660 41.703 -0.043 RESID 164 (L): H 7.660 7.660 8.166 -0.506 RESID 165 (I): N 118.070 118.070 118.245 -0.175 RESID 165 (I): HA 3.510 3.510 3.644 -0.134 RESID 165 (I): C 179.570 179.570 178.230 1.340 RESID 165 (I): CA 64.450 64.450 65.508 -1.058 RESID 165 (I): CB 37.310 37.310 37.463 -0.153 RESID 165 (I): H 8.030 8.030 7.985 0.045 RESID 166 (G): N 107.970 107.970 107.971 -0.001 RESID 166 (G): C 176.470 176.470 175.705 0.765 RESID 166 (G): CA 46.410 46.410 46.957 -0.547 RESID 166 (G): H 7.590 7.590 7.622 -0.032 RESID 167 (Y): N 121.270 121.270 122.348 -1.078 RESID 167 (Y): HA 4.190 4.190 4.210 -0.020 RESID 167 (Y): C 176.470 176.470 176.212 0.258 RESID 167 (Y): CA 57.130 57.130 60.408 -3.279 RESID 167 (Y): CB 35.950 35.950 38.223 -2.273 RESID 167 (Y): H 7.350 7.350 7.881 -0.531 RESID 168 (K): N 116.520 116.520 116.050 0.470 RESID 168 (K): HA 3.820 3.820 4.059 -0.238 RESID 168 (K): C 177.810 177.810 177.917 -0.107 RESID 168 (K): CA 59.390 59.390 58.366 1.024 RESID 168 (K): CB 31.580 31.580 32.766 -1.186 RESID 168 (K): H 7.460 7.460 8.270 -0.810 RESID 169 (Q): N 113.750 113.750 116.189 -2.439 RESID 169 (Q): HA 4.220 4.220 4.162 0.058 RESID 169 (Q): C 175.840 175.840 177.346 -1.506 RESID 169 (Q): CA 56.230 56.230 58.184 -1.954 RESID 169 (Q): CB 29.290 29.290 29.380 -0.090 RESID 169 (Q): H 7.220 7.220 7.617 -0.397 RESID 170 (N): N 114.130 114.130 116.021 -1.891 RESID 170 (N): HA 5.050 5.050 4.940 0.110 RESID 170 (N): C 172.200 172.200 173.568 -1.368 RESID 170 (N): CA 50.780 50.780 53.947 -3.167 RESID 170 (N): CB 38.380 38.380 39.736 -1.355 RESID 170 (N): H 7.580 7.580 7.635 -0.055 RESID 171 (P): HA 4.130 4.130 4.650 -0.520 RESID 171 (P): CA 64.800 64.800 62.088 2.712 RESID 171 (P): CB 31.360 31.360 31.926 -0.566 RESID 172 (Q): N 115.570 115.570 124.351 -8.781 RESID 172 (Q): HA 3.770 3.770 3.769 0.001 RESID 172 (Q): C 177.360 177.360 177.718 -0.358 RESID 172 (Q): CA 57.950 57.950 58.127 -0.177 RESID 172 (Q): CB 27.050 27.050 27.821 -0.771 RESID 172 (Q): H 8.160 8.160 8.562 -0.402 RESID 173 (A): N 121.420 121.420 121.856 -0.436 RESID 173 (A): HA 4.050 4.050 4.162 -0.112 RESID 173 (A): C 178.090 178.090 179.533 -1.443 RESID 173 (A): CA 53.490 53.490 53.950 -0.460 RESID 173 (A): CB 18.450 18.450 17.654 0.796 RESID 173 (A): H 7.470 7.470 8.113 -0.643 RESID 174 (I): N 118.050 118.050 118.697 -0.647 RESID 174 (I): HA 3.180 3.180 3.876 -0.696 RESID 174 (I): C 176.250 176.250 177.882 -1.632 RESID 174 (I): CA 64.030 64.030 64.062 -0.032 RESID 174 (I): CB 37.280 37.280 37.102 0.178 RESID 174 (I): H 7.150 7.150 7.336 -0.186 RESID 175 (G): N 105.390 105.390 106.615 -1.225 RESID 175 (G): C 174.220 174.220 175.985 -1.765 RESID 175 (G): CA 46.700 46.700 47.050 -0.350 RESID 175 (G): H 7.550 7.550 7.785 -0.235 RESID 176 (Q): N 116.230 116.230 118.619 -2.389 RESID 176 (Q): HA 4.210 4.210 4.491 -0.281 RESID 176 (Q): C 178.120 178.120 178.288 -0.168 RESID 176 (Q): CA 57.320 57.320 57.954 -0.634 RESID 176 (Q): CB 28.630 28.630 29.175 -0.545 RESID 176 (Q): H 7.390 7.390 7.978 -0.588 RESID 177 (D): N 120.000 120.000 120.996 -0.996 RESID 177 (D): HA 4.420 4.420 4.633 -0.213 RESID 177 (D): C 177.950 177.950 178.306 -0.356 RESID 177 (D): CA 55.840 55.840 55.981 -0.141 RESID 177 (D): CB 40.310 40.310 40.847 -0.537 RESID 177 (D): H 7.870 7.870 7.876 -0.006 RESID 178 (L): N 120.010 120.010 120.538 -0.528 RESID 178 (L): HA 3.650 3.650 4.031 -0.381 RESID 178 (L): C 175.810 175.810 178.811 -3.001 RESID 178 (L): CA 57.620 57.620 57.757 -0.137 RESID 178 (L): CB 41.880 41.880 41.835 0.045 RESID 178 (L): H 7.860 7.860 7.604 0.256 RESID 179 (F): N 110.580 110.580 114.293 -3.713 RESID 179 (F): HA 4.230 4.230 4.324 -0.094 RESID 179 (F): C 176.370 176.370 177.763 -1.393 RESID 179 (F): CA 58.730 58.730 60.475 -1.745 RESID 179 (F): CB 38.720 38.720 38.976 -0.256 RESID 179 (F): H 7.210 7.210 8.135 -0.925 RESID 180 (T): N 108.190 108.190 109.153 -0.963 RESID 180 (T): HA 4.300 4.300 4.280 0.020 RESID 180 (T): C 174.400 174.400 175.285 -0.885 RESID 180 (T): CA 62.020 62.020 62.186 -0.166 RESID 180 (T): CB 69.730 69.730 69.927 -0.197 RESID 180 (T): H 7.550 7.550 7.462 0.088 RESID 181 (D): N 120.060 120.060 122.937 -2.877 RESID 181 (D): HA 5.020 5.020 5.097 -0.077 RESID 181 (D): C 174.120 174.120 175.286 -1.166 RESID 181 (D): CA 50.560 50.560 50.743 -0.183 RESID 181 (D): CB 41.190 41.190 42.984 -1.794 RESID 181 (D): H 7.480 7.480 8.027 -0.547 RESID 182 (P): HA 4.320 4.320 4.313 0.007 RESID 182 (P): CA 64.280 64.280 64.921 -0.642 RESID 182 (P): CB 31.980 31.980 32.588 -0.608 RESID 183 (R): N 117.660 117.660 118.336 -0.676 RESID 183 (R): HA 3.960 3.960 4.105 -0.145 RESID 183 (R): C 179.030 179.030 178.676 0.354 RESID 183 (R): CA 59.000 59.000 58.773 0.227 RESID 183 (R): CB 29.750 29.750 29.342 0.408 RESID 183 (R): H 7.920 7.920 8.112 -0.192 RESID 184 (L): N 115.670 115.670 119.510 -3.840 RESID 184 (L): HA 3.850 3.850 3.962 -0.112 RESID 184 (L): C 178.770 178.770 179.106 -0.336 RESID 184 (L): CA 57.110 57.110 57.736 -0.626 RESID 184 (L): CB 41.310 41.310 41.596 -0.286 RESID 184 (L): H 7.750 7.750 8.182 -0.432 RESID 185 (M): N 118.570 118.570 116.408 2.162 RESID 185 (M): HA 4.060 4.060 4.077 -0.017 RESID 185 (M): C 177.540 177.540 178.143 -0.603 RESID 185 (M): CA 58.090 58.090 59.585 -1.495 RESID 185 (M): CB 31.270 31.270 32.171 -0.901 RESID 185 (M): H 7.590 7.590 7.777 -0.187 RESID 186 (T): N 116.390 116.390 117.463 -1.073 RESID 186 (T): HA 3.680 3.680 3.995 -0.315 RESID 186 (T): C 177.440 177.440 176.392 1.048 RESID 186 (T): CA 66.940 66.940 67.266 -0.326 RESID 186 (T): CB 68.030 68.030 68.233 -0.203 RESID 186 (T): H 7.180 7.180 7.777 -0.597 RESID 187 (I): N 123.840 123.840 122.108 1.732 RESID 187 (I): HA 3.290 3.290 3.754 -0.464 RESID 187 (I): C 176.660 176.660 178.044 -1.384 RESID 187 (I): CA 65.850 65.850 65.521 0.329 RESID 187 (I): CB 37.640 37.640 37.877 -0.237 RESID 187 (I): H 8.010 8.010 7.837 0.173 RESID 188 (M): N 118.210 118.210 118.283 -0.073 RESID 188 (M): HA 3.910 3.910 4.006 -0.096 RESID 188 (M): C 177.540 177.540 178.437 -0.897 RESID 188 (M): CA 58.530 58.530 58.898 -0.368 RESID 188 (M): CB 31.200 31.200 31.540 -0.340 RESID 188 (M): H 8.560 8.560 7.425 1.135 RESID 189 (A): N 119.850 119.850 121.982 -2.132 RESID 189 (A): HA 3.730 3.730 3.910 -0.180 RESID 189 (A): C 179.550 179.550 179.316 0.234 RESID 189 (A): CA 55.470 55.470 55.524 -0.054 RESID 189 (A): CB 17.640 17.640 18.102 -0.462 RESID 189 (A): H 8.210 8.210 8.207 0.003 RESID 190 (T): N 114.570 114.570 113.335 1.235 RESID 190 (T): HA 3.790 3.790 3.903 -0.113 RESID 190 (T): C 177.640 177.640 176.942 0.698 RESID 190 (T): CA 66.690 66.690 65.365 1.325 RESID 190 (T): CB 68.310 68.310 68.733 -0.423 RESID 190 (T): H 7.740 7.740 7.583 0.157 RESID 191 (L): N 122.410 122.410 122.568 -0.158 RESID 191 (L): HA 3.930 3.930 3.928 0.002 RESID 191 (L): C 178.470 178.470 179.494 -1.024 RESID 191 (L): CA 57.120 57.120 58.124 -1.004 RESID 191 (L): CB 41.830 41.830 41.746 0.084 RESID 191 (L): H 8.180 8.180 7.634 0.546 RESID 192 (M): N 115.320 115.320 117.128 -1.808 RESID 192 (M): HA 4.090 4.090 4.307 -0.217 RESID 192 (M): C 176.090 176.090 178.260 -2.170 RESID 192 (M): CA 56.390 56.390 57.378 -0.988 RESID 192 (M): CB 33.770 33.770 31.886 1.884 RESID 192 (M): H 7.880 7.880 8.465 -0.585 RESID 193 (G): N 107.490 107.490 105.171 2.319 RESID 193 (G): C 174.390 174.390 174.890 -0.500 RESID 193 (G): CA 45.880 45.880 45.098 0.782 RESID 193 (G): H 7.580 7.580 8.141 -0.561 RESID 194 (V): N 118.520 118.520 116.613 1.907 RESID 194 (V): HA 3.940 3.940 3.645 0.295 RESID 194 (V): C 174.760 174.760 175.888 -1.128 RESID 194 (V): CA 61.510 61.510 63.878 -2.368 RESID 194 (V): CB 32.670 32.670 29.572 3.098 RESID 194 (V): H 7.840 7.840 7.499 0.341 RESID 195 (D): N 124.550 124.550 119.188 5.362 RESID 195 (D): HA 4.430 4.430 4.619 -0.189 RESID 195 (D): C 175.140 175.140 175.753 -0.613 RESID 195 (D): CA 53.760 53.760 55.561 -1.801 RESID 195 (D): CB 40.920 40.920 41.030 -0.110 RESID 195 (D): H 8.400 8.400 7.975 0.425 RESID 196 (L): N 123.930 123.930 119.276 4.654 RESID 196 (L): HA 4.200 4.200 4.501 -0.301 RESID 196 (L): C 175.950 175.950 175.216 0.734 RESID 196 (L): CA 54.380 54.380 53.730 0.650 RESID 196 (L): CB 41.610 41.610 44.497 -2.887 RESID 196 (L): H 8.160 8.160 7.458 0.702 N HA C CA CB H RESID 129 (D): -0.124 0.034 0.187 -0.443 -0.135 0.128 RESID 130 (L): 2.367 0.134 0.015 -0.515 -0.798 -0.162 RESID 131 (G): 1.660 ----- 1.889 -0.093 ----- -0.208 RESID 132 (L): 5.000 -0.633 0.255 3.545 -2.534 0.710 RESID 133 (T): -1.939 -0.254 0.410 -0.331 -0.700 -0.737 RESID 134 (Q): -1.476 0.096 0.098 -0.725 -0.244 -0.471 RESID 135 (L): 2.048 -0.120 -0.600 0.304 -0.276 0.348 RESID 136 (F): -1.225 0.000 -2.190 1.053 0.641 0.824 RESID 137 (A): -2.016 -0.015 -1.172 -0.938 -0.067 -1.174 RESID 138 (D): -0.719 -0.156 1.409 -1.131 0.471 -0.671 RESID 139 (P): ----- -0.161 ----- 1.266 -0.565 ----- RESID 140 (N): -1.364 0.367 -1.846 -1.657 1.482 -0.041 RESID 141 (L): -0.159 -0.746 -0.400 3.688 -0.197 -1.224 RESID 142 (I): -4.920 -0.245 0.496 -2.637 -3.022 -0.345 RESID 143 (E): 0.566 -0.292 0.450 -0.737 -0.695 -0.569 RESID 144 (N): -0.662 -0.177 1.323 -0.151 -1.240 0.076 RESID 145 (L): 2.072 -0.007 2.090 -0.423 0.256 0.454 RESID 146 (K): 1.321 -0.366 -0.870 0.359 0.163 0.415 RESID 147 (K): -1.891 -0.112 -2.420 -2.075 0.315 -0.541 RESID 148 (N): 6.799 -0.175 0.492 -1.746 -0.298 -0.965 RESID 149 (P): ----- -0.398 ----- 2.621 -2.171 ----- RESID 150 (K): -4.806 0.090 -0.078 -1.915 0.776 -0.250 RESID 151 (T): -6.320 0.312 0.051 -3.683 1.850 -0.676 RESID 152 (S): 3.044 -0.355 1.513 0.925 -0.105 0.249 RESID 153 (E): -2.792 -0.073 1.316 -0.640 -0.863 0.461 RESID 154 (M): 2.410 -0.125 -1.047 -0.146 -1.308 0.269 RESID 155 (M): -1.625 0.084 -2.291 -3.349 -1.664 -0.163 RESID 156 (K): 0.346 -0.302 -1.031 -0.255 -0.968 -0.501 RESID 157 (D): 1.361 -0.122 0.390 -3.694 0.498 -0.403 RESID 158 (P): ----- -0.344 ----- 1.346 -0.629 ----- RESID 159 (Q): -2.499 -0.039 0.788 0.163 -0.209 -0.620 RESID 160 (L): 3.298 -0.043 -0.190 -0.404 -0.833 -0.861 RESID 161 (V): -1.359 -0.452 -0.920 1.062 0.516 0.017 RESID 162 (A): -3.675 -0.140 0.891 -0.638 -0.629 -0.271 RESID 163 (K): 1.358 -0.415 -1.325 -0.055 -0.427 -0.060 RESID 164 (L): -1.986 -0.393 0.168 -0.434 -0.043 -0.506 RESID 165 (I): -0.175 -0.134 1.340 -1.058 -0.153 0.045 RESID 166 (G): -0.001 ----- 0.765 -0.547 ----- -0.032 RESID 167 (Y): -1.078 -0.020 0.258 -3.279 -2.273 -0.531 RESID 168 (K): 0.470 -0.238 -0.107 1.024 -1.186 -0.810 RESID 169 (Q): -2.439 0.058 -1.506 -1.954 -0.090 -0.397 RESID 170 (N): -1.891 0.110 -1.368 -3.167 -1.355 -0.055 RESID 171 (P): ----- -0.520 ----- 2.712 -0.566 ----- RESID 172 (Q): -8.781 0.001 -0.358 -0.177 -0.771 -0.402 RESID 173 (A): -0.436 -0.112 -1.443 -0.460 0.796 -0.643 RESID 174 (I): -0.647 -0.696 -1.632 -0.032 0.178 -0.186 RESID 175 (G): -1.225 ----- -1.765 -0.350 ----- -0.235 RESID 176 (Q): -2.389 -0.281 -0.168 -0.634 -0.545 -0.588 RESID 177 (D): -0.996 -0.213 -0.356 -0.141 -0.537 -0.006 RESID 178 (L): -0.528 -0.381 -3.001 -0.137 0.045 0.256 RESID 179 (F): -3.713 -0.094 -1.393 -1.745 -0.256 -0.925 RESID 180 (T): -0.963 0.020 -0.885 -0.166 -0.197 0.088 RESID 181 (D): -2.877 -0.077 -1.166 -0.183 -1.794 -0.547 RESID 182 (P): ----- 0.007 ----- -0.642 -0.608 ----- RESID 183 (R): -0.676 -0.145 0.354 0.227 0.408 -0.192 RESID 184 (L): -3.840 -0.112 -0.336 -0.626 -0.286 -0.432 RESID 185 (M): 2.162 -0.017 -0.603 -1.495 -0.901 -0.187 RESID 186 (T): -1.073 -0.315 1.048 -0.326 -0.203 -0.597 RESID 187 (I): 1.732 -0.464 -1.384 0.329 -0.237 0.173 RESID 188 (M): -0.073 -0.096 -0.897 -0.368 -0.340 1.135 RESID 189 (A): -2.132 -0.180 0.234 -0.054 -0.462 0.003 RESID 190 (T): 1.235 -0.113 0.698 1.325 -0.423 0.157 RESID 191 (L): -0.158 0.002 -1.024 -1.004 0.084 0.546 RESID 192 (M): -1.808 -0.217 -2.170 -0.988 1.884 -0.585 RESID 193 (G): 2.319 ----- -0.500 0.782 ----- -0.561 RESID 194 (V): 1.907 0.295 -1.128 -2.368 3.098 0.341 RESID 195 (D): 5.362 -0.189 -0.613 -1.801 -0.110 0.425 RESID 196 (L): 4.654 -0.301 0.734 0.650 -2.887 0.702 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 63 Average Difference: 0.412 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 73 Average Difference: 0.149 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 63 Average Difference: 0.326 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 69 Average Difference: 0.427 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 65 Average Difference: 0.362 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 63 Average Difference: 0.183 +/- 0.496 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.567 -0.347 RESID 128 (P): CA 63.320 63.320 63.362 -0.042 RESID 128 (P): CB 31.680 31.680 32.327 -0.647 RESID 129 (D): N 119.320 119.320 119.588 -0.268 RESID 129 (D): HA 4.400 4.400 4.806 -0.406 RESID 129 (D): C 176.120 176.120 174.463 1.657 RESID 129 (D): CA 54.050 54.050 53.901 0.149 RESID 129 (D): CB 40.770 40.770 41.018 -0.248 RESID 129 (D): H 8.310 8.310 8.521 -0.211 RESID 130 (L): N 122.280 122.280 118.285 3.995 RESID 130 (L): HA 4.130 4.130 4.557 -0.427 RESID 130 (L): C 177.280 177.280 176.048 1.232 RESID 130 (L): CA 55.350 55.350 54.200 1.150 RESID 130 (L): CB 41.490 41.490 45.169 -3.679 RESID 130 (L): H 8.080 8.080 7.574 0.506 RESID 131 (G): N 107.830 107.830 107.931 -0.101 RESID 131 (G): C 175.120 175.120 173.161 1.959 RESID 131 (G): CA 45.300 45.300 45.490 -0.190 RESID 131 (G): H 8.180 8.180 8.347 -0.167 RESID 132 (L): N 121.080 121.080 116.124 4.956 RESID 132 (L): HA 3.870 3.870 4.464 -0.594 RESID 132 (L): C 178.000 178.000 177.651 0.349 RESID 132 (L): CA 57.180 57.180 53.686 3.494 RESID 132 (L): CB 41.870 41.870 44.415 -2.545 RESID 132 (L): H 8.150 8.150 7.425 0.725 RESID 133 (T): N 111.580 111.580 113.655 -2.075 RESID 133 (T): HA 3.730 3.730 4.019 -0.289 RESID 133 (T): C 176.530 176.530 176.063 0.467 RESID 133 (T): CA 65.940 65.940 66.364 -0.424 RESID 133 (T): CB 68.130 68.130 68.710 -0.580 RESID 133 (T): H 7.970 7.970 8.723 -0.753 RESID 134 (Q): N 119.490 119.490 121.113 -1.623 RESID 134 (Q): HA 3.990 3.990 3.885 0.105 RESID 134 (Q): C 178.190 178.190 178.086 0.104 RESID 134 (Q): CA 57.930 57.930 58.721 -0.791 RESID 134 (Q): CB 27.850 27.850 28.023 -0.173 RESID 134 (Q): H 7.890 7.890 8.357 -0.467 RESID 135 (L): N 120.170 120.170 119.275 0.895 RESID 135 (L): HA 3.820 3.820 3.923 -0.103 RESID 135 (L): C 177.810 177.810 178.844 -1.034 RESID 135 (L): CA 57.470 57.470 57.364 0.106 RESID 135 (L): CB 41.640 41.640 41.678 -0.038 RESID 135 (L): H 7.600 7.600 7.311 0.289 RESID 136 (F): N 111.950 111.950 113.870 -1.920 RESID 136 (F): HA 4.380 4.380 4.458 -0.078 RESID 136 (F): C 174.990 174.990 177.434 -2.444 RESID 136 (F): CA 58.450 58.450 57.706 0.744 RESID 136 (F): CB 38.570 38.570 37.308 1.262 RESID 136 (F): H 7.410 7.410 6.723 0.687 RESID 137 (A): N 120.230 120.230 122.030 -1.800 RESID 137 (A): HA 4.130 4.130 4.151 -0.021 RESID 137 (A): C 177.090 177.090 178.245 -1.155 RESID 137 (A): CA 52.580 52.580 53.519 -0.939 RESID 137 (A): CB 18.660 18.660 18.755 -0.095 RESID 137 (A): H 7.330 7.330 8.567 -1.237 RESID 138 (D): N 119.830 119.830 120.813 -0.983 RESID 138 (D): HA 4.510 4.510 4.717 -0.207 RESID 138 (D): C 176.370 176.370 174.824 1.546 RESID 138 (D): CA 51.960 51.960 52.916 -0.956 RESID 138 (D): CB 41.990 41.990 41.569 0.421 RESID 138 (D): H 6.980 6.980 7.616 -0.636 RESID 139 (P): HA 4.260 4.260 4.423 -0.163 RESID 139 (P): CA 64.350 64.350 63.198 1.152 RESID 139 (P): CB 31.760 31.760 32.282 -0.523 RESID 140 (N): N 116.840 116.840 118.167 -1.327 RESID 140 (N): HA 4.840 4.840 4.472 0.368 RESID 140 (N): C 173.840 173.840 175.665 -1.825 RESID 140 (N): CA 52.380 52.380 54.042 -1.662 RESID 140 (N): CB 38.330 38.330 36.835 1.495 RESID 140 (N): H 8.670 8.670 8.718 -0.048 RESID 141 (L): N 120.290 120.290 120.385 -0.095 RESID 141 (L): HA 3.790 3.790 4.534 -0.744 RESID 141 (L): C 177.120 177.120 177.512 -0.392 RESID 141 (L): CA 59.280 59.280 55.570 3.710 RESID 141 (L): CB 42.980 42.980 43.163 -0.183 RESID 141 (L): H 7.200 7.200 8.412 -1.212 RESID 142 (I): N 115.290 115.290 120.256 -4.966 RESID 142 (I): HA 3.480 3.480 3.723 -0.243 RESID 142 (I): C 177.990 177.990 177.502 0.488 RESID 142 (I): CA 62.690 62.690 65.367 -2.677 RESID 142 (I): CB 34.620 34.620 37.642 -3.022 RESID 142 (I): H 7.940 7.940 8.297 -0.357 RESID 143 (E): N 119.600 119.600 119.023 0.577 RESID 143 (E): HA 3.700 3.700 3.992 -0.292 RESID 143 (E): C 179.170 179.170 178.729 0.441 RESID 143 (E): CA 59.360 59.360 60.093 -0.733 RESID 143 (E): CB 28.520 28.520 29.214 -0.694 RESID 143 (E): H 7.970 7.970 8.547 -0.577 RESID 144 (N): N 117.170 117.170 117.823 -0.653 RESID 144 (N): HA 4.270 4.270 4.446 -0.176 RESID 144 (N): C 179.120 179.120 177.791 1.329 RESID 144 (N): CA 55.490 55.490 55.645 -0.155 RESID 144 (N): CB 36.550 36.550 37.800 -1.250 RESID 144 (N): H 8.450 8.450 8.375 0.075 RESID 145 (L): N 121.060 121.060 118.989 2.071 RESID 145 (L): HA 4.020 4.020 4.027 -0.007 RESID 145 (L): C 180.260 180.260 178.176 2.084 RESID 145 (L): CA 56.620 56.620 57.050 -0.430 RESID 145 (L): CB 41.780 41.780 41.539 0.241 RESID 145 (L): H 7.990 7.990 7.530 0.460 RESID 146 (K): N 118.960 118.960 117.548 1.412 RESID 146 (K): HA 3.610 3.610 4.006 -0.396 RESID 146 (K): C 177.390 177.390 178.125 -0.735 RESID 146 (K): CA 59.640 59.640 59.075 0.565 RESID 146 (K): CB 32.450 32.450 32.329 0.121 RESID 146 (K): H 8.250 8.250 7.791 0.459 RESID 147 (K): N 114.720 114.720 116.511 -1.791 RESID 147 (K): HA 4.110 4.110 4.238 -0.128 RESID 147 (K): C 175.880 175.880 178.051 -2.171 RESID 147 (K): CA 56.210 56.210 58.184 -1.974 RESID 147 (K): CB 33.000 33.000 32.721 0.279 RESID 147 (K): H 7.130 7.130 7.694 -0.565 RESID 148 (N): N 122.180 122.180 115.345 6.835 RESID 148 (N): HA 4.740 4.740 4.917 -0.177 RESID 148 (N): C 174.000 174.000 173.496 0.504 RESID 148 (N): CA 50.970 50.970 52.687 -1.717 RESID 148 (N): CB 38.670 38.670 38.954 -0.284 RESID 148 (N): H 6.930 6.930 7.893 -0.963 RESID 149 (P): HA 4.300 4.300 4.697 -0.397 RESID 149 (P): CA 64.610 64.610 61.973 2.637 RESID 149 (P): CB 32.000 32.000 34.128 -2.128 RESID 150 (K): N 116.060 116.060 121.275 -5.215 RESID 150 (K): HA 4.070 4.070 3.978 0.092 RESID 150 (K): C 178.240 178.240 178.597 -0.357 RESID 150 (K): CA 57.950 57.950 59.764 -1.814 RESID 150 (K): CB 32.590 32.590 31.951 0.639 RESID 150 (K): H 8.520 8.520 8.804 -0.284 RESID 151 (T): N 105.190 105.190 110.547 -5.357 RESID 151 (T): HA 4.390 4.390 4.061 0.329 RESID 151 (T): C 176.090 176.090 176.196 -0.106 RESID 151 (T): CA 61.400 61.400 64.831 -3.431 RESID 151 (T): CB 69.440 69.440 68.215 1.225 RESID 151 (T): H 7.490 7.490 8.104 -0.614 RESID 152 (S): N 119.700 119.700 116.474 3.226 RESID 152 (S): HA 3.770 3.770 4.148 -0.378 RESID 152 (S): C 177.470 177.470 176.063 1.407 RESID 152 (S): CA 62.450 62.450 61.330 1.120 RESID 152 (S): CB 62.520 62.520 62.772 -0.252 RESID 152 (S): H 8.190 8.190 7.966 0.224 RESID 153 (E): N 119.870 119.870 122.918 -3.048 RESID 153 (E): HA 3.890 3.890 3.952 -0.062 RESID 153 (E): C 180.040 180.040 178.711 1.329 RESID 153 (E): CA 58.700 58.700 59.471 -0.771 RESID 153 (E): CB 28.590 28.590 29.447 -0.857 RESID 153 (E): H 8.350 8.350 7.916 0.434 RESID 154 (M): N 119.430 119.430 117.125 2.305 RESID 154 (M): HA 4.040 4.040 4.155 -0.115 RESID 154 (M): C 177.110 177.110 178.045 -0.935 RESID 154 (M): CA 58.510 58.510 58.799 -0.289 RESID 154 (M): CB 31.430 31.430 32.769 -1.339 RESID 154 (M): H 7.850 7.850 7.570 0.280 RESID 155 (M): N 112.640 112.640 114.394 -1.754 RESID 155 (M): HA 4.340 4.340 4.273 0.067 RESID 155 (M): C 175.530 175.530 177.876 -2.346 RESID 155 (M): CA 53.790 53.790 57.212 -3.422 RESID 155 (M): CB 30.380 30.380 31.850 -1.470 RESID 155 (M): H 7.200 7.200 7.402 -0.202 RESID 156 (K): N 117.050 117.050 117.114 -0.064 RESID 156 (K): HA 3.960 3.960 4.247 -0.287 RESID 156 (K): C 176.120 176.120 177.143 -1.023 RESID 156 (K): CA 57.090 57.090 57.674 -0.584 RESID 156 (K): CB 31.960 31.960 32.939 -0.979 RESID 156 (K): H 7.130 7.130 7.729 -0.599 RESID 157 (D): N 119.810 119.810 118.382 1.428 RESID 157 (D): HA 4.860 4.860 4.982 -0.122 RESID 157 (D): C 174.890 174.890 174.489 0.401 RESID 157 (D): CA 50.520 50.520 54.207 -3.687 RESID 157 (D): CB 41.010 41.010 40.556 0.454 RESID 157 (D): H 7.340 7.340 7.717 -0.377 RESID 158 (P): HA 4.130 4.130 4.475 -0.345 RESID 158 (P): CA 64.270 64.270 62.929 1.341 RESID 158 (P): CB 31.770 31.770 32.398 -0.628 RESID 159 (Q): N 117.760 117.760 120.274 -2.514 RESID 159 (Q): HA 4.000 4.000 4.040 -0.040 RESID 159 (Q): C 178.740 178.740 177.945 0.795 RESID 159 (Q): CA 58.220 58.220 58.036 0.184 RESID 159 (Q): CB 27.870 27.870 28.078 -0.208 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.040 3.260 RESID 160 (L): HA 3.970 3.970 4.009 -0.039 RESID 160 (L): C 177.980 177.980 178.149 -0.169 RESID 160 (L): CA 57.050 57.050 57.254 -0.204 RESID 160 (L): CB 40.760 40.760 41.669 -0.909 RESID 160 (L): H 7.110 7.110 7.983 -0.873 RESID 161 (V): N 118.390 118.390 119.418 -1.028 RESID 161 (V): HA 3.110 3.110 3.491 -0.381 RESID 161 (V): C 176.840 176.840 177.662 -0.822 RESID 161 (V): CA 67.700 67.700 66.980 0.720 RESID 161 (V): CB 31.260 31.260 31.328 -0.068 RESID 161 (V): H 7.430 7.430 7.411 0.019 RESID 162 (A): N 117.600 117.600 121.247 -3.647 RESID 162 (A): HA 3.810 3.810 3.946 -0.136 RESID 162 (A): C 180.620 180.620 179.619 1.001 RESID 162 (A): CA 54.720 54.720 55.326 -0.606 RESID 162 (A): CB 17.490 17.490 18.102 -0.612 RESID 162 (A): H 7.500 7.500 7.781 -0.281 RESID 163 (K): N 119.880 119.880 118.544 1.336 RESID 163 (K): HA 3.570 3.570 3.988 -0.418 RESID 163 (K): C 177.800 177.800 179.111 -1.311 RESID 163 (K): CA 58.880 58.880 58.940 -0.060 RESID 163 (K): CB 31.610 31.610 32.048 -0.438 RESID 163 (K): H 7.350 7.350 7.407 -0.057 RESID 164 (L): N 118.020 118.020 119.969 -1.949 RESID 164 (L): HA 3.670 3.670 4.069 -0.399 RESID 164 (L): C 179.380 179.380 179.279 0.101 RESID 164 (L): CA 57.340 57.340 57.734 -0.394 RESID 164 (L): CB 41.660 41.660 41.719 -0.059 RESID 164 (L): H 7.660 7.660 8.144 -0.484 RESID 165 (I): N 118.070 118.070 118.296 -0.226 RESID 165 (I): HA 3.510 3.510 3.651 -0.141 RESID 165 (I): C 179.570 179.570 178.201 1.369 RESID 165 (I): CA 64.450 64.450 65.504 -1.054 RESID 165 (I): CB 37.310 37.310 37.469 -0.159 RESID 165 (I): H 8.030 8.030 7.976 0.054 RESID 166 (G): N 107.970 107.970 108.042 -0.072 RESID 166 (G): C 176.470 176.470 175.710 0.760 RESID 166 (G): CA 46.410 46.410 46.967 -0.557 RESID 166 (G): H 7.590 7.590 7.636 -0.046 RESID 167 (Y): N 121.270 121.270 122.319 -1.049 RESID 167 (Y): HA 4.190 4.190 4.212 -0.022 RESID 167 (Y): C 176.470 176.470 176.204 0.266 RESID 167 (Y): CA 57.130 57.130 60.410 -3.280 RESID 167 (Y): CB 35.950 35.950 38.227 -2.276 RESID 167 (Y): H 7.350 7.350 7.919 -0.569 RESID 168 (K): N 116.520 116.520 116.134 0.386 RESID 168 (K): HA 3.820 3.820 4.041 -0.221 RESID 168 (K): C 177.810 177.810 177.900 -0.090 RESID 168 (K): CA 59.390 59.390 58.391 0.999 RESID 168 (K): CB 31.580 31.580 32.752 -1.172 RESID 168 (K): H 7.460 7.460 8.249 -0.789 RESID 169 (Q): N 113.750 113.750 115.984 -2.234 RESID 169 (Q): HA 4.220 4.220 4.162 0.058 RESID 169 (Q): C 175.840 175.840 177.163 -1.323 RESID 169 (Q): CA 56.230 56.230 58.121 -1.891 RESID 169 (Q): CB 29.290 29.290 29.402 -0.112 RESID 169 (Q): H 7.220 7.220 7.624 -0.404 RESID 170 (N): N 114.130 114.130 116.196 -2.066 RESID 170 (N): HA 5.050 5.050 4.987 0.063 RESID 170 (N): C 172.200 172.200 173.664 -1.464 RESID 170 (N): CA 50.780 50.780 53.449 -2.669 RESID 170 (N): CB 38.380 38.380 39.956 -1.576 RESID 170 (N): H 7.580 7.580 7.633 -0.053 RESID 171 (P): HA 4.130 4.130 4.699 -0.569 RESID 171 (P): CA 64.800 64.800 62.211 2.589 RESID 171 (P): CB 31.360 31.360 31.772 -0.412 RESID 172 (Q): N 115.570 115.570 124.925 -9.355 RESID 172 (Q): HA 3.770 3.770 3.833 -0.063 RESID 172 (Q): C 177.360 177.360 177.597 -0.237 RESID 172 (Q): CA 57.950 57.950 58.214 -0.264 RESID 172 (Q): CB 27.050 27.050 27.657 -0.607 RESID 172 (Q): H 8.160 8.160 8.564 -0.404 RESID 173 (A): N 121.420 121.420 121.855 -0.435 RESID 173 (A): HA 4.050 4.050 4.166 -0.116 RESID 173 (A): C 178.090 178.090 179.535 -1.445 RESID 173 (A): CA 53.490 53.490 53.945 -0.455 RESID 173 (A): CB 18.450 18.450 17.643 0.807 RESID 173 (A): H 7.470 7.470 8.105 -0.635 RESID 174 (I): N 118.050 118.050 118.709 -0.659 RESID 174 (I): HA 3.180 3.180 3.892 -0.712 RESID 174 (I): C 176.250 176.250 177.880 -1.630 RESID 174 (I): CA 64.030 64.030 64.081 -0.050 RESID 174 (I): CB 37.280 37.280 37.071 0.209 RESID 174 (I): H 7.150 7.150 7.336 -0.186 RESID 175 (G): N 105.390 105.390 106.556 -1.166 RESID 175 (G): C 174.220 174.220 176.001 -1.781 RESID 175 (G): CA 46.700 46.700 47.029 -0.329 RESID 175 (G): H 7.550 7.550 7.793 -0.243 RESID 176 (Q): N 116.230 116.230 118.650 -2.420 RESID 176 (Q): HA 4.210 4.210 4.618 -0.408 RESID 176 (Q): C 178.120 178.120 178.318 -0.198 RESID 176 (Q): CA 57.320 57.320 58.041 -0.721 RESID 176 (Q): CB 28.630 28.630 29.213 -0.583 RESID 176 (Q): H 7.390 7.390 7.996 -0.606 RESID 177 (D): N 120.000 120.000 121.087 -1.087 RESID 177 (D): HA 4.420 4.420 4.641 -0.221 RESID 177 (D): C 177.950 177.950 178.347 -0.397 RESID 177 (D): CA 55.840 55.840 56.018 -0.178 RESID 177 (D): CB 40.310 40.310 40.832 -0.522 RESID 177 (D): H 7.870 7.870 7.919 -0.049 RESID 178 (L): N 120.010 120.010 120.657 -0.647 RESID 178 (L): HA 3.650 3.650 3.948 -0.298 RESID 178 (L): C 175.810 175.810 178.369 -2.559 RESID 178 (L): CA 57.620 57.620 57.909 -0.289 RESID 178 (L): CB 41.880 41.880 41.658 0.222 RESID 178 (L): H 7.860 7.860 7.655 0.205 RESID 179 (F): N 110.580 110.580 113.346 -2.766 RESID 179 (F): HA 4.230 4.230 4.310 -0.080 RESID 179 (F): C 176.370 176.370 178.103 -1.733 RESID 179 (F): CA 58.730 58.730 60.522 -1.792 RESID 179 (F): CB 38.720 38.720 38.698 0.022 RESID 179 (F): H 7.210 7.210 7.838 -0.628 RESID 180 (T): N 108.190 108.190 108.729 -0.539 RESID 180 (T): HA 4.300 4.300 4.314 -0.014 RESID 180 (T): C 174.400 174.400 174.681 -0.281 RESID 180 (T): CA 62.020 62.020 63.179 -1.159 RESID 180 (T): CB 69.730 69.730 69.731 -0.001 RESID 180 (T): H 7.550 7.550 7.470 0.080 RESID 181 (D): N 120.060 120.060 123.381 -3.321 RESID 181 (D): HA 5.020 5.020 5.110 -0.090 RESID 181 (D): C 174.120 174.120 175.233 -1.113 RESID 181 (D): CA 50.560 50.560 50.757 -0.197 RESID 181 (D): CB 41.190 41.190 43.163 -1.973 RESID 181 (D): H 7.480 7.480 8.117 -0.636 RESID 182 (P): HA 4.320 4.320 4.370 -0.050 RESID 182 (P): CA 64.280 64.280 64.769 -0.490 RESID 182 (P): CB 31.980 31.980 32.566 -0.586 RESID 183 (R): N 117.660 117.660 118.680 -1.020 RESID 183 (R): HA 3.960 3.960 4.092 -0.132 RESID 183 (R): C 179.030 179.030 178.561 0.469 RESID 183 (R): CA 59.000 59.000 58.860 0.140 RESID 183 (R): CB 29.750 29.750 29.303 0.447 RESID 183 (R): H 7.920 7.920 8.162 -0.242 RESID 184 (L): N 115.670 115.670 119.516 -3.846 RESID 184 (L): HA 3.850 3.850 3.958 -0.108 RESID 184 (L): C 178.770 178.770 179.079 -0.309 RESID 184 (L): CA 57.110 57.110 57.717 -0.607 RESID 184 (L): CB 41.310 41.310 41.605 -0.295 RESID 184 (L): H 7.750 7.750 8.184 -0.434 RESID 185 (M): N 118.570 118.570 116.233 2.337 RESID 185 (M): HA 4.060 4.060 4.121 -0.061 RESID 185 (M): C 177.540 177.540 178.185 -0.645 RESID 185 (M): CA 58.090 58.090 59.302 -1.212 RESID 185 (M): CB 31.270 31.270 32.179 -0.909 RESID 185 (M): H 7.590 7.590 7.685 -0.095 RESID 186 (T): N 116.390 116.390 117.363 -0.973 RESID 186 (T): HA 3.680 3.680 4.004 -0.324 RESID 186 (T): C 177.440 177.440 176.708 0.732 RESID 186 (T): CA 66.940 66.940 66.373 0.567 RESID 186 (T): CB 68.030 68.030 68.137 -0.107 RESID 186 (T): H 7.180 7.180 7.769 -0.589 RESID 187 (I): N 123.840 123.840 122.128 1.712 RESID 187 (I): HA 3.290 3.290 3.767 -0.477 RESID 187 (I): C 176.660 176.660 178.229 -1.569 RESID 187 (I): CA 65.850 65.850 65.455 0.395 RESID 187 (I): CB 37.640 37.640 37.758 -0.118 RESID 187 (I): H 8.010 8.010 7.828 0.182 RESID 188 (M): N 118.210 118.210 118.249 -0.039 RESID 188 (M): HA 3.910 3.910 3.999 -0.089 RESID 188 (M): C 177.540 177.540 178.444 -0.904 RESID 188 (M): CA 58.530 58.530 58.879 -0.349 RESID 188 (M): CB 31.200 31.200 31.523 -0.322 RESID 188 (M): H 8.560 8.560 7.422 1.138 RESID 189 (A): N 119.850 119.850 122.496 -2.646 RESID 189 (A): HA 3.730 3.730 3.896 -0.166 RESID 189 (A): C 179.550 179.550 179.344 0.206 RESID 189 (A): CA 55.470 55.470 55.414 0.056 RESID 189 (A): CB 17.640 17.640 18.254 -0.614 RESID 189 (A): H 8.210 8.210 8.168 0.042 RESID 190 (T): N 114.570 114.570 113.873 0.697 RESID 190 (T): HA 3.790 3.790 4.101 -0.311 RESID 190 (T): C 177.640 177.640 177.280 0.360 RESID 190 (T): CA 66.690 66.690 65.382 1.308 RESID 190 (T): CB 68.310 68.310 68.715 -0.405 RESID 190 (T): H 7.740 7.740 7.595 0.145 RESID 191 (L): N 122.410 122.410 123.016 -0.606 RESID 191 (L): HA 3.930 3.930 3.949 -0.019 RESID 191 (L): C 178.470 178.470 179.548 -1.078 RESID 191 (L): CA 57.120 57.120 58.017 -0.897 RESID 191 (L): CB 41.830 41.830 41.808 0.022 RESID 191 (L): H 8.180 8.180 7.652 0.528 RESID 192 (M): N 115.320 115.320 117.147 -1.827 RESID 192 (M): HA 4.090 4.090 4.301 -0.210 RESID 192 (M): C 176.090 176.090 178.267 -2.177 RESID 192 (M): CA 56.390 56.390 57.486 -1.096 RESID 192 (M): CB 33.770 33.770 31.925 1.845 RESID 192 (M): H 7.880 7.880 8.424 -0.544 RESID 193 (G): N 107.490 107.490 105.324 2.166 RESID 193 (G): C 174.390 174.390 174.698 -0.308 RESID 193 (G): CA 45.880 45.880 45.147 0.733 RESID 193 (G): H 7.580 7.580 8.153 -0.573 RESID 194 (V): N 118.520 118.520 116.536 1.984 RESID 194 (V): HA 3.940 3.940 3.588 0.352 RESID 194 (V): C 174.760 174.760 176.023 -1.263 RESID 194 (V): CA 61.510 61.510 63.404 -1.894 RESID 194 (V): CB 32.670 32.670 29.907 2.763 RESID 194 (V): H 7.840 7.840 7.439 0.401 RESID 195 (D): N 124.550 124.550 119.714 4.836 RESID 195 (D): HA 4.430 4.430 4.480 -0.050 RESID 195 (D): C 175.140 175.140 177.004 -1.864 RESID 195 (D): CA 53.760 53.760 56.611 -2.851 RESID 195 (D): CB 40.920 40.920 41.046 -0.126 RESID 195 (D): H 8.400 8.400 7.946 0.454 RESID 196 (L): N 123.930 123.930 119.353 4.577 RESID 196 (L): HA 4.200 4.200 4.192 0.008 RESID 196 (L): C 175.950 175.950 176.914 -0.964 RESID 196 (L): CA 54.380 54.380 56.756 -2.376 RESID 196 (L): CB 41.610 41.610 42.654 -1.044 RESID 196 (L): H 8.160 8.160 7.503 0.657 N HA C CA CB H RESID 129 (D): -0.268 -0.406 1.657 0.149 -0.248 -0.211 RESID 130 (L): 3.995 -0.427 1.232 1.150 -3.679 0.506 RESID 131 (G): -0.101 ----- 1.959 -0.190 ----- -0.167 RESID 132 (L): 4.956 -0.594 0.349 3.494 -2.545 0.725 RESID 133 (T): -2.075 -0.289 0.467 -0.424 -0.580 -0.753 RESID 134 (Q): -1.623 0.105 0.104 -0.791 -0.173 -0.467 RESID 135 (L): 0.895 -0.103 -1.034 0.106 -0.038 0.289 RESID 136 (F): -1.920 -0.078 -2.444 0.744 1.262 0.687 RESID 137 (A): -1.800 -0.021 -1.155 -0.939 -0.095 -1.237 RESID 138 (D): -0.983 -0.207 1.546 -0.956 0.421 -0.636 RESID 139 (P): ----- -0.163 ----- 1.152 -0.523 ----- RESID 140 (N): -1.327 0.368 -1.825 -1.662 1.495 -0.048 RESID 141 (L): -0.095 -0.744 -0.392 3.710 -0.183 -1.212 RESID 142 (I): -4.966 -0.243 0.488 -2.677 -3.022 -0.357 RESID 143 (E): 0.577 -0.292 0.441 -0.733 -0.694 -0.577 RESID 144 (N): -0.653 -0.176 1.329 -0.155 -1.250 0.075 RESID 145 (L): 2.071 -0.007 2.084 -0.430 0.241 0.460 RESID 146 (K): 1.412 -0.396 -0.735 0.565 0.121 0.459 RESID 147 (K): -1.791 -0.128 -2.171 -1.974 0.279 -0.565 RESID 148 (N): 6.835 -0.177 0.504 -1.717 -0.284 -0.963 RESID 149 (P): ----- -0.397 ----- 2.637 -2.128 ----- RESID 150 (K): -5.215 0.092 -0.357 -1.814 0.639 -0.284 RESID 151 (T): -5.357 0.329 -0.106 -3.431 1.225 -0.614 RESID 152 (S): 3.226 -0.378 1.407 1.120 -0.252 0.224 RESID 153 (E): -3.048 -0.062 1.329 -0.771 -0.857 0.434 RESID 154 (M): 2.305 -0.115 -0.935 -0.289 -1.339 0.280 RESID 155 (M): -1.754 0.067 -2.346 -3.422 -1.470 -0.202 RESID 156 (K): -0.064 -0.287 -1.023 -0.584 -0.979 -0.599 RESID 157 (D): 1.428 -0.122 0.401 -3.687 0.454 -0.377 RESID 158 (P): ----- -0.345 ----- 1.341 -0.628 ----- RESID 159 (Q): -2.514 -0.040 0.795 0.184 -0.208 -0.620 RESID 160 (L): 3.260 -0.039 -0.169 -0.204 -0.909 -0.873 RESID 161 (V): -1.028 -0.381 -0.822 0.720 -0.068 0.019 RESID 162 (A): -3.647 -0.136 1.001 -0.606 -0.612 -0.281 RESID 163 (K): 1.336 -0.418 -1.311 -0.060 -0.438 -0.057 RESID 164 (L): -1.949 -0.399 0.101 -0.394 -0.059 -0.484 RESID 165 (I): -0.226 -0.141 1.369 -1.054 -0.159 0.054 RESID 166 (G): -0.072 ----- 0.760 -0.557 ----- -0.046 RESID 167 (Y): -1.049 -0.022 0.266 -3.280 -2.276 -0.569 RESID 168 (K): 0.386 -0.221 -0.090 0.999 -1.172 -0.789 RESID 169 (Q): -2.234 0.058 -1.323 -1.891 -0.112 -0.404 RESID 170 (N): -2.066 0.063 -1.464 -2.669 -1.576 -0.053 RESID 171 (P): ----- -0.569 ----- 2.589 -0.412 ----- RESID 172 (Q): -9.355 -0.063 -0.237 -0.264 -0.607 -0.404 RESID 173 (A): -0.435 -0.116 -1.445 -0.455 0.807 -0.635 RESID 174 (I): -0.659 -0.712 -1.630 -0.050 0.209 -0.186 RESID 175 (G): -1.166 ----- -1.781 -0.329 ----- -0.243 RESID 176 (Q): -2.420 -0.408 -0.198 -0.721 -0.583 -0.606 RESID 177 (D): -1.087 -0.221 -0.397 -0.178 -0.522 -0.049 RESID 178 (L): -0.647 -0.298 -2.559 -0.289 0.222 0.205 RESID 179 (F): -2.766 -0.080 -1.733 -1.792 0.022 -0.628 RESID 180 (T): -0.539 -0.014 -0.281 -1.159 -0.001 0.080 RESID 181 (D): -3.321 -0.090 -1.113 -0.197 -1.973 -0.636 RESID 182 (P): ----- -0.050 ----- -0.490 -0.586 ----- RESID 183 (R): -1.020 -0.132 0.469 0.140 0.447 -0.242 RESID 184 (L): -3.846 -0.108 -0.309 -0.607 -0.295 -0.434 RESID 185 (M): 2.337 -0.061 -0.645 -1.212 -0.909 -0.095 RESID 186 (T): -0.973 -0.324 0.732 0.567 -0.107 -0.589 RESID 187 (I): 1.712 -0.477 -1.569 0.395 -0.118 0.182 RESID 188 (M): -0.039 -0.089 -0.904 -0.349 -0.322 1.138 RESID 189 (A): -2.646 -0.166 0.206 0.056 -0.614 0.042 RESID 190 (T): 0.697 -0.311 0.360 1.308 -0.405 0.145 RESID 191 (L): -0.606 -0.019 -1.078 -0.897 0.022 0.528 RESID 192 (M): -1.827 -0.210 -2.177 -1.096 1.845 -0.544 RESID 193 (G): 2.166 ----- -0.308 0.733 ----- -0.573 RESID 194 (V): 1.984 0.352 -1.263 -1.894 2.763 0.401 RESID 195 (D): 4.836 -0.050 -1.864 -2.851 -0.126 0.454 RESID 196 (L): 4.577 0.008 -0.964 -2.376 -1.044 0.657 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 63 Average Difference: 0.479 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 73 Average Difference: 0.166 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 63 Average Difference: 0.330 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 69 Average Difference: 0.446 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 65 Average Difference: 0.390 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 63 Average Difference: 0.179 +/- 0.494 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.348 -0.128 RESID 128 (P): CA 63.320 63.320 64.434 -1.114 RESID 128 (P): CB 31.680 31.680 32.055 -0.375 RESID 129 (D): N 119.320 119.320 120.694 -1.374 RESID 129 (D): HA 4.400 4.400 4.720 -0.320 RESID 129 (D): C 176.120 176.120 175.743 0.377 RESID 129 (D): CA 54.050 54.050 53.814 0.236 RESID 129 (D): CB 40.770 40.770 38.858 1.912 RESID 129 (D): H 8.310 8.310 8.349 -0.039 RESID 130 (L): N 122.280 122.280 118.690 3.590 RESID 130 (L): HA 4.130 4.130 3.919 0.211 RESID 130 (L): C 177.280 177.280 177.990 -0.710 RESID 130 (L): CA 55.350 55.350 55.538 -0.188 RESID 130 (L): CB 41.490 41.490 42.011 -0.521 RESID 130 (L): H 8.080 8.080 7.752 0.328 RESID 131 (G): N 107.830 107.830 105.936 1.894 RESID 131 (G): C 175.120 175.120 173.208 1.912 RESID 131 (G): CA 45.300 45.300 45.379 -0.079 RESID 131 (G): H 8.180 8.180 8.380 -0.200 RESID 132 (L): N 121.080 121.080 116.229 4.851 RESID 132 (L): HA 3.870 3.870 4.473 -0.603 RESID 132 (L): C 178.000 178.000 177.602 0.398 RESID 132 (L): CA 57.180 57.180 53.425 3.755 RESID 132 (L): CB 41.870 41.870 44.815 -2.945 RESID 132 (L): H 8.150 8.150 7.419 0.731 RESID 133 (T): N 111.580 111.580 113.782 -2.202 RESID 133 (T): HA 3.730 3.730 4.021 -0.291 RESID 133 (T): C 176.530 176.530 176.030 0.500 RESID 133 (T): CA 65.940 65.940 66.228 -0.288 RESID 133 (T): CB 68.130 68.130 68.566 -0.436 RESID 133 (T): H 7.970 7.970 8.693 -0.723 RESID 134 (Q): N 119.490 119.490 121.459 -1.969 RESID 134 (Q): HA 3.990 3.990 3.926 0.064 RESID 134 (Q): C 178.190 178.190 178.361 -0.171 RESID 134 (Q): CA 57.930 57.930 58.754 -0.824 RESID 134 (Q): CB 27.850 27.850 27.860 -0.010 RESID 134 (Q): H 7.890 7.890 8.381 -0.491 RESID 135 (L): N 120.170 120.170 119.293 0.877 RESID 135 (L): HA 3.820 3.820 3.922 -0.102 RESID 135 (L): C 177.810 177.810 178.836 -1.026 RESID 135 (L): CA 57.470 57.470 57.365 0.105 RESID 135 (L): CB 41.640 41.640 41.663 -0.023 RESID 135 (L): H 7.600 7.600 7.309 0.291 RESID 136 (F): N 111.950 111.950 113.875 -1.925 RESID 136 (F): HA 4.380 4.380 4.464 -0.084 RESID 136 (F): C 174.990 174.990 177.449 -2.459 RESID 136 (F): CA 58.450 58.450 57.699 0.751 RESID 136 (F): CB 38.570 38.570 37.305 1.265 RESID 136 (F): H 7.410 7.410 6.721 0.689 RESID 137 (A): N 120.230 120.230 122.087 -1.857 RESID 137 (A): HA 4.130 4.130 4.151 -0.021 RESID 137 (A): C 177.090 177.090 178.242 -1.152 RESID 137 (A): CA 52.580 52.580 53.541 -0.961 RESID 137 (A): CB 18.660 18.660 18.757 -0.097 RESID 137 (A): H 7.330 7.330 8.594 -1.264 RESID 138 (D): N 119.830 119.830 120.759 -0.929 RESID 138 (D): HA 4.510 4.510 4.719 -0.209 RESID 138 (D): C 176.370 176.370 174.846 1.524 RESID 138 (D): CA 51.960 51.960 52.853 -0.894 RESID 138 (D): CB 41.990 41.990 41.583 0.407 RESID 138 (D): H 6.980 6.980 7.621 -0.641 RESID 139 (P): HA 4.260 4.260 4.424 -0.164 RESID 139 (P): CA 64.350 64.350 63.195 1.155 RESID 139 (P): CB 31.760 31.760 32.287 -0.527 RESID 140 (N): N 116.840 116.840 118.140 -1.300 RESID 140 (N): HA 4.840 4.840 4.472 0.368 RESID 140 (N): C 173.840 173.840 175.652 -1.812 RESID 140 (N): CA 52.380 52.380 54.041 -1.661 RESID 140 (N): CB 38.330 38.330 36.824 1.506 RESID 140 (N): H 8.670 8.670 8.721 -0.051 RESID 141 (L): N 120.290 120.290 120.273 0.017 RESID 141 (L): HA 3.790 3.790 4.539 -0.749 RESID 141 (L): C 177.120 177.120 177.486 -0.366 RESID 141 (L): CA 59.280 59.280 55.584 3.696 RESID 141 (L): CB 42.980 42.980 43.172 -0.192 RESID 141 (L): H 7.200 7.200 8.375 -1.175 RESID 142 (I): N 115.290 115.290 120.567 -5.277 RESID 142 (I): HA 3.480 3.480 3.670 -0.190 RESID 142 (I): C 177.990 177.990 177.465 0.525 RESID 142 (I): CA 62.690 62.690 65.290 -2.600 RESID 142 (I): CB 34.620 34.620 37.757 -3.137 RESID 142 (I): H 7.940 7.940 8.421 -0.481 RESID 143 (E): N 119.600 119.600 119.096 0.504 RESID 143 (E): HA 3.700 3.700 3.998 -0.298 RESID 143 (E): C 179.170 179.170 178.750 0.420 RESID 143 (E): CA 59.360 59.360 60.142 -0.782 RESID 143 (E): CB 28.520 28.520 29.209 -0.689 RESID 143 (E): H 7.970 7.970 8.559 -0.589 RESID 144 (N): N 117.170 117.170 117.945 -0.775 RESID 144 (N): HA 4.270 4.270 4.451 -0.181 RESID 144 (N): C 179.120 179.120 177.808 1.312 RESID 144 (N): CA 55.490 55.490 55.644 -0.154 RESID 144 (N): CB 36.550 36.550 37.818 -1.268 RESID 144 (N): H 8.450 8.450 8.365 0.085 RESID 145 (L): N 121.060 121.060 120.092 0.968 RESID 145 (L): HA 4.020 4.020 3.995 0.025 RESID 145 (L): C 180.260 180.260 178.510 1.750 RESID 145 (L): CA 56.620 56.620 57.399 -0.779 RESID 145 (L): CB 41.780 41.780 41.524 0.256 RESID 145 (L): H 7.990 7.990 7.571 0.419 RESID 146 (K): N 118.960 118.960 117.852 1.108 RESID 146 (K): HA 3.610 3.610 3.991 -0.381 RESID 146 (K): C 177.390 177.390 178.290 -0.900 RESID 146 (K): CA 59.640 59.640 59.358 0.282 RESID 146 (K): CB 32.450 32.450 32.338 0.112 RESID 146 (K): H 8.250 8.250 7.898 0.352 RESID 147 (K): N 114.720 114.720 116.643 -1.923 RESID 147 (K): HA 4.110 4.110 4.230 -0.120 RESID 147 (K): C 175.880 175.880 178.214 -2.334 RESID 147 (K): CA 56.210 56.210 58.252 -2.042 RESID 147 (K): CB 33.000 33.000 32.669 0.332 RESID 147 (K): H 7.130 7.130 7.633 -0.503 RESID 148 (N): N 122.180 122.180 115.425 6.755 RESID 148 (N): HA 4.740 4.740 4.908 -0.168 RESID 148 (N): C 174.000 174.000 173.509 0.491 RESID 148 (N): CA 50.970 50.970 52.786 -1.816 RESID 148 (N): CB 38.670 38.670 38.933 -0.263 RESID 148 (N): H 6.930 6.930 7.853 -0.923 RESID 149 (P): HA 4.300 4.300 4.699 -0.400 RESID 149 (P): CA 64.610 64.610 61.969 2.641 RESID 149 (P): CB 32.000 32.000 34.215 -2.215 RESID 150 (K): N 116.060 116.060 121.107 -5.047 RESID 150 (K): HA 4.070 4.070 3.954 0.116 RESID 150 (K): C 178.240 178.240 178.256 -0.016 RESID 150 (K): CA 57.950 57.950 59.650 -1.700 RESID 150 (K): CB 32.590 32.590 31.851 0.739 RESID 150 (K): H 8.520 8.520 8.819 -0.299 RESID 151 (T): N 105.190 105.190 110.672 -5.482 RESID 151 (T): HA 4.390 4.390 4.073 0.317 RESID 151 (T): C 176.090 176.090 176.310 -0.220 RESID 151 (T): CA 61.400 61.400 64.600 -3.200 RESID 151 (T): CB 69.440 69.440 67.121 2.320 RESID 151 (T): H 7.490 7.490 8.139 -0.649 RESID 152 (S): N 119.700 119.700 116.655 3.045 RESID 152 (S): HA 3.770 3.770 4.128 -0.358 RESID 152 (S): C 177.470 177.470 175.993 1.477 RESID 152 (S): CA 62.450 62.450 61.402 1.048 RESID 152 (S): CB 62.520 62.520 62.605 -0.085 RESID 152 (S): H 8.190 8.190 7.940 0.250 RESID 153 (E): N 119.870 119.870 122.978 -3.108 RESID 153 (E): HA 3.890 3.890 3.954 -0.064 RESID 153 (E): C 180.040 180.040 178.676 1.364 RESID 153 (E): CA 58.700 58.700 59.560 -0.860 RESID 153 (E): CB 28.590 28.590 29.447 -0.857 RESID 153 (E): H 8.350 8.350 7.812 0.538 RESID 154 (M): N 119.430 119.430 117.161 2.269 RESID 154 (M): HA 4.040 4.040 4.155 -0.115 RESID 154 (M): C 177.110 177.110 178.061 -0.951 RESID 154 (M): CA 58.510 58.510 58.806 -0.296 RESID 154 (M): CB 31.430 31.430 32.765 -1.335 RESID 154 (M): H 7.850 7.850 7.615 0.235 RESID 155 (M): N 112.640 112.640 114.132 -1.492 RESID 155 (M): HA 4.340 4.340 4.251 0.089 RESID 155 (M): C 175.530 175.530 177.805 -2.275 RESID 155 (M): CA 53.790 53.790 57.222 -3.432 RESID 155 (M): CB 30.380 30.380 32.024 -1.644 RESID 155 (M): H 7.200 7.200 7.373 -0.173 RESID 156 (K): N 117.050 117.050 116.889 0.161 RESID 156 (K): HA 3.960 3.960 4.272 -0.312 RESID 156 (K): C 176.120 176.120 177.043 -0.923 RESID 156 (K): CA 57.090 57.090 57.307 -0.217 RESID 156 (K): CB 31.960 31.960 33.001 -1.041 RESID 156 (K): H 7.130 7.130 7.647 -0.517 RESID 157 (D): N 119.810 119.810 118.208 1.602 RESID 157 (D): HA 4.860 4.860 4.902 -0.042 RESID 157 (D): C 174.890 174.890 174.358 0.532 RESID 157 (D): CA 50.520 50.520 54.429 -3.909 RESID 157 (D): CB 41.010 41.010 40.608 0.402 RESID 157 (D): H 7.340 7.340 7.776 -0.436 RESID 158 (P): HA 4.130 4.130 4.460 -0.330 RESID 158 (P): CA 64.270 64.270 62.818 1.452 RESID 158 (P): CB 31.770 31.770 32.425 -0.655 RESID 159 (Q): N 117.760 117.760 120.248 -2.488 RESID 159 (Q): HA 4.000 4.000 4.043 -0.043 RESID 159 (Q): C 178.740 178.740 177.944 0.796 RESID 159 (Q): CA 58.220 58.220 58.041 0.179 RESID 159 (Q): CB 27.870 27.870 28.085 -0.215 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.040 3.260 RESID 160 (L): HA 3.970 3.970 4.014 -0.044 RESID 160 (L): C 177.980 177.980 178.143 -0.163 RESID 160 (L): CA 57.050 57.050 57.237 -0.187 RESID 160 (L): CB 40.760 40.760 41.671 -0.911 RESID 160 (L): H 7.110 7.110 7.983 -0.873 RESID 161 (V): N 118.390 118.390 119.458 -1.068 RESID 161 (V): HA 3.110 3.110 3.490 -0.380 RESID 161 (V): C 176.840 176.840 177.649 -0.809 RESID 161 (V): CA 67.700 67.700 66.989 0.711 RESID 161 (V): CB 31.260 31.260 31.322 -0.062 RESID 161 (V): H 7.430 7.430 7.411 0.019 RESID 162 (A): N 117.600 117.600 121.213 -3.613 RESID 162 (A): HA 3.810 3.810 3.946 -0.136 RESID 162 (A): C 180.620 180.620 179.617 1.003 RESID 162 (A): CA 54.720 54.720 55.328 -0.608 RESID 162 (A): CB 17.490 17.490 18.107 -0.617 RESID 162 (A): H 7.500 7.500 7.783 -0.283 RESID 163 (K): N 119.880 119.880 118.530 1.350 RESID 163 (K): HA 3.570 3.570 3.987 -0.417 RESID 163 (K): C 177.800 177.800 179.111 -1.311 RESID 163 (K): CA 58.880 58.880 58.942 -0.062 RESID 163 (K): CB 31.610 31.610 32.038 -0.428 RESID 163 (K): H 7.350 7.350 7.413 -0.063 RESID 164 (L): N 118.020 118.020 119.948 -1.928 RESID 164 (L): HA 3.670 3.670 4.076 -0.406 RESID 164 (L): C 179.380 179.380 179.277 0.103 RESID 164 (L): CA 57.340 57.340 57.725 -0.385 RESID 164 (L): CB 41.660 41.660 41.710 -0.050 RESID 164 (L): H 7.660 7.660 8.140 -0.480 RESID 165 (I): N 118.070 118.070 118.329 -0.259 RESID 165 (I): HA 3.510 3.510 3.651 -0.141 RESID 165 (I): C 179.570 179.570 178.215 1.355 RESID 165 (I): CA 64.450 64.450 65.522 -1.072 RESID 165 (I): CB 37.310 37.310 37.453 -0.143 RESID 165 (I): H 8.030 8.030 7.984 0.046 RESID 166 (G): N 107.970 107.970 108.034 -0.064 RESID 166 (G): C 176.470 176.470 175.714 0.756 RESID 166 (G): CA 46.410 46.410 46.965 -0.555 RESID 166 (G): H 7.590 7.590 7.626 -0.036 RESID 167 (Y): N 121.270 121.270 122.337 -1.067 RESID 167 (Y): HA 4.190 4.190 4.213 -0.023 RESID 167 (Y): C 176.470 176.470 176.220 0.250 RESID 167 (Y): CA 57.130 57.130 60.414 -3.284 RESID 167 (Y): CB 35.950 35.950 38.231 -2.281 RESID 167 (Y): H 7.350 7.350 7.915 -0.565 RESID 168 (K): N 116.520 116.520 116.103 0.417 RESID 168 (K): HA 3.820 3.820 4.051 -0.231 RESID 168 (K): C 177.810 177.810 177.896 -0.086 RESID 168 (K): CA 59.390 59.390 58.371 1.019 RESID 168 (K): CB 31.580 31.580 32.758 -1.178 RESID 168 (K): H 7.460 7.460 8.268 -0.808 RESID 169 (Q): N 113.750 113.750 115.962 -2.212 RESID 169 (Q): HA 4.220 4.220 4.163 0.057 RESID 169 (Q): C 175.840 175.840 177.171 -1.331 RESID 169 (Q): CA 56.230 56.230 58.214 -1.984 RESID 169 (Q): CB 29.290 29.290 29.430 -0.140 RESID 169 (Q): H 7.220 7.220 7.626 -0.406 RESID 170 (N): N 114.130 114.130 116.215 -2.085 RESID 170 (N): HA 5.050 5.050 4.997 0.053 RESID 170 (N): C 172.200 172.200 173.574 -1.374 RESID 170 (N): CA 50.780 50.780 53.368 -2.588 RESID 170 (N): CB 38.380 38.380 40.015 -1.635 RESID 170 (N): H 7.580 7.580 7.623 -0.043 RESID 171 (P): HA 4.130 4.130 4.699 -0.569 RESID 171 (P): CA 64.800 64.800 62.214 2.586 RESID 171 (P): CB 31.360 31.360 31.775 -0.415 RESID 172 (Q): N 115.570 115.570 124.920 -9.350 RESID 172 (Q): HA 3.770 3.770 3.833 -0.063 RESID 172 (Q): C 177.360 177.360 177.605 -0.245 RESID 172 (Q): CA 57.950 57.950 58.232 -0.282 RESID 172 (Q): CB 27.050 27.050 27.660 -0.610 RESID 172 (Q): H 8.160 8.160 8.567 -0.407 RESID 173 (A): N 121.420 121.420 121.874 -0.454 RESID 173 (A): HA 4.050 4.050 4.163 -0.113 RESID 173 (A): C 178.090 178.090 179.547 -1.457 RESID 173 (A): CA 53.490 53.490 53.961 -0.471 RESID 173 (A): CB 18.450 18.450 17.642 0.808 RESID 173 (A): H 7.470 7.470 8.108 -0.638 RESID 174 (I): N 118.050 118.050 118.717 -0.667 RESID 174 (I): HA 3.180 3.180 3.898 -0.718 RESID 174 (I): C 176.250 176.250 177.887 -1.637 RESID 174 (I): CA 64.030 64.030 64.087 -0.057 RESID 174 (I): CB 37.280 37.280 37.072 0.208 RESID 174 (I): H 7.150 7.150 7.336 -0.186 RESID 175 (G): N 105.390 105.390 106.740 -1.350 RESID 175 (G): C 174.220 174.220 176.316 -2.096 RESID 175 (G): CA 46.700 46.700 47.123 -0.423 RESID 175 (G): H 7.550 7.550 7.852 -0.302 RESID 176 (Q): N 116.230 116.230 118.550 -2.320 RESID 176 (Q): HA 4.210 4.210 4.694 -0.484 RESID 176 (Q): C 178.120 178.120 178.304 -0.184 RESID 176 (Q): CA 57.320 57.320 58.039 -0.720 RESID 176 (Q): CB 28.630 28.630 28.820 -0.190 RESID 176 (Q): H 7.390 7.390 8.011 -0.621 RESID 177 (D): N 120.000 120.000 121.231 -1.231 RESID 177 (D): HA 4.420 4.420 4.656 -0.236 RESID 177 (D): C 177.950 177.950 178.487 -0.537 RESID 177 (D): CA 55.840 55.840 56.064 -0.224 RESID 177 (D): CB 40.310 40.310 40.878 -0.568 RESID 177 (D): H 7.870 7.870 7.965 -0.095 RESID 178 (L): N 120.010 120.010 120.417 -0.407 RESID 178 (L): HA 3.650 3.650 4.007 -0.357 RESID 178 (L): C 175.810 175.810 178.726 -2.916 RESID 178 (L): CA 57.620 57.620 57.731 -0.111 RESID 178 (L): CB 41.880 41.880 41.766 0.114 RESID 178 (L): H 7.860 7.860 7.641 0.219 RESID 179 (F): N 110.580 110.580 112.303 -1.723 RESID 179 (F): HA 4.230 4.230 4.325 -0.095 RESID 179 (F): C 176.370 176.370 177.228 -0.858 RESID 179 (F): CA 58.730 58.730 60.029 -1.299 RESID 179 (F): CB 38.720 38.720 38.806 -0.086 RESID 179 (F): H 7.210 7.210 7.924 -0.714 RESID 180 (T): N 108.190 108.190 107.385 0.805 RESID 180 (T): HA 4.300 4.300 4.312 -0.012 RESID 180 (T): C 174.400 174.400 174.544 -0.144 RESID 180 (T): CA 62.020 62.020 63.104 -1.084 RESID 180 (T): CB 69.730 69.730 69.721 0.009 RESID 180 (T): H 7.550 7.550 7.391 0.159 RESID 181 (D): N 120.060 120.060 122.591 -2.531 RESID 181 (D): HA 5.020 5.020 5.085 -0.065 RESID 181 (D): C 174.120 174.120 175.040 -0.920 RESID 181 (D): CA 50.560 50.560 50.712 -0.152 RESID 181 (D): CB 41.190 41.190 42.931 -1.741 RESID 181 (D): H 7.480 7.480 7.821 -0.341 RESID 182 (P): HA 4.320 4.320 4.278 0.042 RESID 182 (P): CA 64.280 64.280 64.865 -0.585 RESID 182 (P): CB 31.980 31.980 32.378 -0.398 RESID 183 (R): N 117.660 117.660 117.748 -0.088 RESID 183 (R): HA 3.960 3.960 4.065 -0.105 RESID 183 (R): C 179.030 179.030 178.512 0.518 RESID 183 (R): CA 59.000 59.000 58.888 0.112 RESID 183 (R): CB 29.750 29.750 29.507 0.243 RESID 183 (R): H 7.920 7.920 7.995 -0.075 RESID 184 (L): N 115.670 115.670 119.529 -3.859 RESID 184 (L): HA 3.850 3.850 3.956 -0.106 RESID 184 (L): C 178.770 178.770 179.105 -0.335 RESID 184 (L): CA 57.110 57.110 57.755 -0.645 RESID 184 (L): CB 41.310 41.310 41.598 -0.288 RESID 184 (L): H 7.750 7.750 8.173 -0.423 RESID 185 (M): N 118.570 118.570 116.437 2.133 RESID 185 (M): HA 4.060 4.060 4.132 -0.072 RESID 185 (M): C 177.540 177.540 178.149 -0.609 RESID 185 (M): CA 58.090 58.090 59.354 -1.264 RESID 185 (M): CB 31.270 31.270 32.193 -0.923 RESID 185 (M): H 7.590 7.590 7.668 -0.078 RESID 186 (T): N 116.390 116.390 117.467 -1.077 RESID 186 (T): HA 3.680 3.680 3.994 -0.314 RESID 186 (T): C 177.440 177.440 176.381 1.059 RESID 186 (T): CA 66.940 66.940 67.304 -0.364 RESID 186 (T): CB 68.030 68.030 68.240 -0.210 RESID 186 (T): H 7.180 7.180 7.802 -0.622 RESID 187 (I): N 123.840 123.840 122.028 1.812 RESID 187 (I): HA 3.290 3.290 3.753 -0.463 RESID 187 (I): C 176.660 176.660 178.073 -1.413 RESID 187 (I): CA 65.850 65.850 65.482 0.368 RESID 187 (I): CB 37.640 37.640 37.830 -0.189 RESID 187 (I): H 8.010 8.010 7.787 0.223 RESID 188 (M): N 118.210 118.210 118.347 -0.137 RESID 188 (M): HA 3.910 3.910 4.007 -0.097 RESID 188 (M): C 177.540 177.540 178.425 -0.885 RESID 188 (M): CA 58.530 58.530 58.915 -0.385 RESID 188 (M): CB 31.200 31.200 31.567 -0.367 RESID 188 (M): H 8.560 8.560 7.415 1.145 RESID 189 (A): N 119.850 119.850 122.114 -2.264 RESID 189 (A): HA 3.730 3.730 3.907 -0.177 RESID 189 (A): C 179.550 179.550 179.429 0.121 RESID 189 (A): CA 55.470 55.470 55.733 -0.263 RESID 189 (A): CB 17.640 17.640 18.153 -0.513 RESID 189 (A): H 8.210 8.210 8.197 0.013 RESID 190 (T): N 114.570 114.570 114.040 0.530 RESID 190 (T): HA 3.790 3.790 4.159 -0.369 RESID 190 (T): C 177.640 177.640 177.166 0.474 RESID 190 (T): CA 66.690 66.690 65.531 1.159 RESID 190 (T): CB 68.310 68.310 68.221 0.089 RESID 190 (T): H 7.740 7.740 7.647 0.093 RESID 191 (L): N 122.410 122.410 122.659 -0.249 RESID 191 (L): HA 3.930 3.930 3.987 -0.057 RESID 191 (L): C 178.470 178.470 179.668 -1.198 RESID 191 (L): CA 57.120 57.120 57.953 -0.833 RESID 191 (L): CB 41.830 41.830 41.850 -0.020 RESID 191 (L): H 8.180 8.180 7.619 0.561 RESID 192 (M): N 115.320 115.320 117.148 -1.828 RESID 192 (M): HA 4.090 4.090 4.304 -0.214 RESID 192 (M): C 176.090 176.090 178.279 -2.189 RESID 192 (M): CA 56.390 56.390 57.401 -1.011 RESID 192 (M): CB 33.770 33.770 31.872 1.898 RESID 192 (M): H 7.880 7.880 8.501 -0.621 RESID 193 (G): N 107.490 107.490 105.327 2.163 RESID 193 (G): C 174.390 174.390 174.840 -0.450 RESID 193 (G): CA 45.880 45.880 45.148 0.732 RESID 193 (G): H 7.580 7.580 8.137 -0.557 RESID 194 (V): N 118.520 118.520 116.481 2.039 RESID 194 (V): HA 3.940 3.940 3.618 0.322 RESID 194 (V): C 174.760 174.760 175.808 -1.048 RESID 194 (V): CA 61.510 61.510 63.115 -1.605 RESID 194 (V): CB 32.670 32.670 29.191 3.479 RESID 194 (V): H 7.840 7.840 7.453 0.387 RESID 195 (D): N 124.550 124.550 119.779 4.771 RESID 195 (D): HA 4.430 4.430 4.489 -0.059 RESID 195 (D): C 175.140 175.140 177.054 -1.914 RESID 195 (D): CA 53.760 53.760 56.577 -2.817 RESID 195 (D): CB 40.920 40.920 41.123 -0.203 RESID 195 (D): H 8.400 8.400 7.988 0.412 RESID 196 (L): N 123.930 123.930 119.358 4.572 RESID 196 (L): HA 4.200 4.200 4.195 0.005 RESID 196 (L): C 175.950 175.950 176.906 -0.956 RESID 196 (L): CA 54.380 54.380 56.726 -2.346 RESID 196 (L): CB 41.610 41.610 42.647 -1.037 RESID 196 (L): H 8.160 8.160 7.533 0.627 N HA C CA CB H RESID 129 (D): -1.374 -0.320 0.377 0.236 1.912 -0.039 RESID 130 (L): 3.590 0.211 -0.710 -0.188 -0.521 0.328 RESID 131 (G): 1.894 ----- 1.912 -0.079 ----- -0.200 RESID 132 (L): 4.851 -0.603 0.398 3.755 -2.945 0.731 RESID 133 (T): -2.202 -0.291 0.500 -0.288 -0.436 -0.723 RESID 134 (Q): -1.969 0.064 -0.171 -0.824 -0.010 -0.491 RESID 135 (L): 0.877 -0.102 -1.026 0.105 -0.023 0.291 RESID 136 (F): -1.925 -0.084 -2.459 0.751 1.265 0.689 RESID 137 (A): -1.857 -0.021 -1.152 -0.961 -0.097 -1.264 RESID 138 (D): -0.929 -0.209 1.524 -0.894 0.407 -0.641 RESID 139 (P): ----- -0.164 ----- 1.155 -0.527 ----- RESID 140 (N): -1.300 0.368 -1.812 -1.661 1.506 -0.051 RESID 141 (L): 0.017 -0.749 -0.366 3.696 -0.192 -1.175 RESID 142 (I): -5.277 -0.190 0.525 -2.600 -3.137 -0.481 RESID 143 (E): 0.504 -0.298 0.420 -0.782 -0.689 -0.589 RESID 144 (N): -0.775 -0.181 1.312 -0.154 -1.268 0.085 RESID 145 (L): 0.968 0.025 1.750 -0.779 0.256 0.419 RESID 146 (K): 1.108 -0.381 -0.900 0.282 0.112 0.352 RESID 147 (K): -1.923 -0.120 -2.334 -2.042 0.332 -0.503 RESID 148 (N): 6.755 -0.168 0.491 -1.816 -0.263 -0.923 RESID 149 (P): ----- -0.400 ----- 2.641 -2.215 ----- RESID 150 (K): -5.047 0.116 -0.016 -1.700 0.739 -0.299 RESID 151 (T): -5.482 0.317 -0.220 -3.200 2.320 -0.649 RESID 152 (S): 3.045 -0.358 1.477 1.048 -0.085 0.250 RESID 153 (E): -3.108 -0.064 1.364 -0.860 -0.857 0.538 RESID 154 (M): 2.269 -0.115 -0.951 -0.296 -1.335 0.235 RESID 155 (M): -1.492 0.089 -2.275 -3.432 -1.644 -0.173 RESID 156 (K): 0.161 -0.312 -0.923 -0.217 -1.041 -0.517 RESID 157 (D): 1.602 -0.042 0.532 -3.909 0.402 -0.436 RESID 158 (P): ----- -0.330 ----- 1.452 -0.655 ----- RESID 159 (Q): -2.488 -0.043 0.796 0.179 -0.215 -0.620 RESID 160 (L): 3.260 -0.044 -0.163 -0.187 -0.911 -0.873 RESID 161 (V): -1.068 -0.380 -0.809 0.711 -0.062 0.019 RESID 162 (A): -3.613 -0.136 1.003 -0.608 -0.617 -0.283 RESID 163 (K): 1.350 -0.417 -1.311 -0.062 -0.428 -0.063 RESID 164 (L): -1.928 -0.406 0.103 -0.385 -0.050 -0.480 RESID 165 (I): -0.259 -0.141 1.355 -1.072 -0.143 0.046 RESID 166 (G): -0.064 ----- 0.756 -0.555 ----- -0.036 RESID 167 (Y): -1.067 -0.023 0.250 -3.284 -2.281 -0.565 RESID 168 (K): 0.417 -0.231 -0.086 1.019 -1.178 -0.808 RESID 169 (Q): -2.212 0.057 -1.331 -1.984 -0.140 -0.406 RESID 170 (N): -2.085 0.053 -1.374 -2.588 -1.635 -0.043 RESID 171 (P): ----- -0.569 ----- 2.586 -0.415 ----- RESID 172 (Q): -9.350 -0.063 -0.245 -0.282 -0.610 -0.407 RESID 173 (A): -0.454 -0.113 -1.457 -0.471 0.808 -0.638 RESID 174 (I): -0.667 -0.718 -1.637 -0.057 0.208 -0.186 RESID 175 (G): -1.350 ----- -2.096 -0.423 ----- -0.302 RESID 176 (Q): -2.320 -0.484 -0.184 -0.720 -0.190 -0.621 RESID 177 (D): -1.231 -0.236 -0.537 -0.224 -0.568 -0.095 RESID 178 (L): -0.407 -0.357 -2.916 -0.111 0.114 0.219 RESID 179 (F): -1.723 -0.095 -0.858 -1.299 -0.086 -0.714 RESID 180 (T): 0.805 -0.012 -0.144 -1.084 0.009 0.159 RESID 181 (D): -2.531 -0.065 -0.920 -0.152 -1.741 -0.341 RESID 182 (P): ----- 0.042 ----- -0.585 -0.398 ----- RESID 183 (R): -0.088 -0.105 0.518 0.112 0.243 -0.075 RESID 184 (L): -3.859 -0.106 -0.335 -0.645 -0.288 -0.423 RESID 185 (M): 2.133 -0.072 -0.609 -1.264 -0.923 -0.078 RESID 186 (T): -1.077 -0.314 1.059 -0.364 -0.210 -0.622 RESID 187 (I): 1.812 -0.463 -1.413 0.368 -0.189 0.223 RESID 188 (M): -0.137 -0.097 -0.885 -0.385 -0.367 1.145 RESID 189 (A): -2.264 -0.177 0.121 -0.263 -0.513 0.013 RESID 190 (T): 0.530 -0.369 0.474 1.159 0.089 0.093 RESID 191 (L): -0.249 -0.057 -1.198 -0.833 -0.020 0.561 RESID 192 (M): -1.828 -0.214 -2.189 -1.011 1.898 -0.621 RESID 193 (G): 2.163 ----- -0.450 0.732 ----- -0.557 RESID 194 (V): 2.039 0.322 -1.048 -1.605 3.479 0.387 RESID 195 (D): 4.771 -0.059 -1.914 -2.817 -0.203 0.412 RESID 196 (L): 4.572 0.005 -0.956 -2.346 -1.037 0.627 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 63 Average Difference: 0.436 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 73 Average Difference: 0.158 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 63 Average Difference: 0.371 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 69 Average Difference: 0.485 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 65 Average Difference: 0.271 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 63 Average Difference: 0.178 +/- 0.490 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.460 -0.240 RESID 128 (P): CA 63.320 63.320 64.085 -0.765 RESID 128 (P): CB 31.680 31.680 32.178 -0.498 RESID 129 (D): N 119.320 119.320 118.588 0.732 RESID 129 (D): HA 4.400 4.400 4.480 -0.080 RESID 129 (D): C 176.120 176.120 176.342 -0.222 RESID 129 (D): CA 54.050 54.050 54.640 -0.590 RESID 129 (D): CB 40.770 40.770 40.859 -0.089 RESID 129 (D): H 8.310 8.310 8.548 -0.238 RESID 130 (L): N 122.280 122.280 117.153 5.127 RESID 130 (L): HA 4.130 4.130 3.953 0.177 RESID 130 (L): C 177.280 177.280 177.613 -0.333 RESID 130 (L): CA 55.350 55.350 55.106 0.244 RESID 130 (L): CB 41.490 41.490 42.189 -0.699 RESID 130 (L): H 8.080 8.080 7.599 0.481 RESID 131 (G): N 107.830 107.830 105.985 1.845 RESID 131 (G): C 175.120 175.120 173.213 1.907 RESID 131 (G): CA 45.300 45.300 45.383 -0.083 RESID 131 (G): H 8.180 8.180 8.375 -0.195 RESID 132 (L): N 121.080 121.080 116.307 4.773 RESID 132 (L): HA 3.870 3.870 4.495 -0.625 RESID 132 (L): C 178.000 178.000 177.732 0.268 RESID 132 (L): CA 57.180 57.180 53.577 3.603 RESID 132 (L): CB 41.870 41.870 44.521 -2.651 RESID 132 (L): H 8.150 8.150 7.441 0.709 RESID 133 (T): N 111.580 111.580 113.402 -1.822 RESID 133 (T): HA 3.730 3.730 3.984 -0.254 RESID 133 (T): C 176.530 176.530 176.162 0.368 RESID 133 (T): CA 65.940 65.940 66.113 -0.173 RESID 133 (T): CB 68.130 68.130 68.749 -0.619 RESID 133 (T): H 7.970 7.970 8.678 -0.708 RESID 134 (Q): N 119.490 119.490 121.217 -1.727 RESID 134 (Q): HA 3.990 3.990 3.917 0.073 RESID 134 (Q): C 178.190 178.190 178.200 -0.010 RESID 134 (Q): CA 57.930 57.930 58.673 -0.743 RESID 134 (Q): CB 27.850 27.850 27.964 -0.114 RESID 134 (Q): H 7.890 7.890 8.407 -0.517 RESID 135 (L): N 120.170 120.170 118.363 1.807 RESID 135 (L): HA 3.820 3.820 3.945 -0.125 RESID 135 (L): C 177.810 177.810 178.619 -0.809 RESID 135 (L): CA 57.470 57.470 57.202 0.268 RESID 135 (L): CB 41.640 41.640 41.869 -0.229 RESID 135 (L): H 7.600 7.600 7.254 0.346 RESID 136 (F): N 111.950 111.950 113.607 -1.657 RESID 136 (F): HA 4.380 4.380 4.479 -0.099 RESID 136 (F): C 174.990 174.990 177.440 -2.450 RESID 136 (F): CA 58.450 58.450 57.624 0.826 RESID 136 (F): CB 38.570 38.570 37.773 0.797 RESID 136 (F): H 7.410 7.410 6.575 0.835 RESID 137 (A): N 120.230 120.230 122.720 -2.490 RESID 137 (A): HA 4.130 4.130 4.162 -0.032 RESID 137 (A): C 177.090 177.090 178.184 -1.094 RESID 137 (A): CA 52.580 52.580 53.597 -1.017 RESID 137 (A): CB 18.660 18.660 18.648 0.013 RESID 137 (A): H 7.330 7.330 8.624 -1.294 RESID 138 (D): N 119.830 119.830 120.927 -1.097 RESID 138 (D): HA 4.510 4.510 4.712 -0.202 RESID 138 (D): C 176.370 176.370 174.769 1.601 RESID 138 (D): CA 51.960 51.960 52.962 -1.002 RESID 138 (D): CB 41.990 41.990 41.588 0.402 RESID 138 (D): H 6.980 6.980 7.616 -0.636 RESID 139 (P): HA 4.260 4.260 4.372 -0.112 RESID 139 (P): CA 64.350 64.350 62.846 1.504 RESID 139 (P): CB 31.760 31.760 32.377 -0.616 RESID 140 (N): N 116.840 116.840 117.588 -0.748 RESID 140 (N): HA 4.840 4.840 4.481 0.359 RESID 140 (N): C 173.840 173.840 175.360 -1.520 RESID 140 (N): CA 52.380 52.380 54.185 -1.805 RESID 140 (N): CB 38.330 38.330 37.020 1.310 RESID 140 (N): H 8.670 8.670 8.677 -0.007 RESID 141 (L): N 120.290 120.290 120.440 -0.150 RESID 141 (L): HA 3.790 3.790 4.536 -0.746 RESID 141 (L): C 177.120 177.120 177.516 -0.396 RESID 141 (L): CA 59.280 59.280 55.605 3.675 RESID 141 (L): CB 42.980 42.980 43.160 -0.180 RESID 141 (L): H 7.200 7.200 8.421 -1.221 RESID 142 (I): N 115.290 115.290 120.227 -4.937 RESID 142 (I): HA 3.480 3.480 3.726 -0.246 RESID 142 (I): C 177.990 177.990 177.492 0.498 RESID 142 (I): CA 62.690 62.690 65.320 -2.630 RESID 142 (I): CB 34.620 34.620 37.643 -3.023 RESID 142 (I): H 7.940 7.940 8.291 -0.351 RESID 143 (E): N 119.600 119.600 119.046 0.554 RESID 143 (E): HA 3.700 3.700 3.993 -0.293 RESID 143 (E): C 179.170 179.170 178.730 0.440 RESID 143 (E): CA 59.360 59.360 60.085 -0.725 RESID 143 (E): CB 28.520 28.520 29.214 -0.694 RESID 143 (E): H 7.970 7.970 8.542 -0.572 RESID 144 (N): N 117.170 117.170 117.846 -0.676 RESID 144 (N): HA 4.270 4.270 4.448 -0.178 RESID 144 (N): C 179.120 179.120 177.802 1.318 RESID 144 (N): CA 55.490 55.490 55.633 -0.143 RESID 144 (N): CB 36.550 36.550 37.794 -1.244 RESID 144 (N): H 8.450 8.450 8.371 0.079 RESID 145 (L): N 121.060 121.060 119.026 2.034 RESID 145 (L): HA 4.020 4.020 4.026 -0.006 RESID 145 (L): C 180.260 180.260 178.158 2.102 RESID 145 (L): CA 56.620 56.620 57.048 -0.428 RESID 145 (L): CB 41.780 41.780 41.513 0.267 RESID 145 (L): H 7.990 7.990 7.538 0.452 RESID 146 (K): N 118.960 118.960 117.563 1.397 RESID 146 (K): HA 3.610 3.610 3.936 -0.326 RESID 146 (K): C 177.390 177.390 178.294 -0.904 RESID 146 (K): CA 59.640 59.640 59.344 0.296 RESID 146 (K): CB 32.450 32.450 32.370 0.080 RESID 146 (K): H 8.250 8.250 7.845 0.405 RESID 147 (K): N 114.720 114.720 116.606 -1.886 RESID 147 (K): HA 4.110 4.110 4.191 -0.081 RESID 147 (K): C 175.880 175.880 178.551 -2.671 RESID 147 (K): CA 56.210 56.210 58.254 -2.044 RESID 147 (K): CB 33.000 33.000 32.625 0.375 RESID 147 (K): H 7.130 7.130 7.603 -0.473 RESID 148 (N): N 122.180 122.180 115.417 6.763 RESID 148 (N): HA 4.740 4.740 4.915 -0.175 RESID 148 (N): C 174.000 174.000 173.512 0.488 RESID 148 (N): CA 50.970 50.970 52.702 -1.732 RESID 148 (N): CB 38.670 38.670 38.959 -0.289 RESID 148 (N): H 6.930 6.930 7.898 -0.968 RESID 149 (P): HA 4.300 4.300 4.697 -0.397 RESID 149 (P): CA 64.610 64.610 61.993 2.617 RESID 149 (P): CB 32.000 32.000 34.162 -2.162 RESID 150 (K): N 116.060 116.060 121.306 -5.246 RESID 150 (K): HA 4.070 4.070 3.978 0.092 RESID 150 (K): C 178.240 178.240 178.600 -0.360 RESID 150 (K): CA 57.950 57.950 59.742 -1.792 RESID 150 (K): CB 32.590 32.590 31.958 0.632 RESID 150 (K): H 8.520 8.520 8.804 -0.284 RESID 151 (T): N 105.190 105.190 110.662 -5.472 RESID 151 (T): HA 4.390 4.390 4.041 0.349 RESID 151 (T): C 176.090 176.090 176.217 -0.127 RESID 151 (T): CA 61.400 61.400 64.969 -3.569 RESID 151 (T): CB 69.440 69.440 68.234 1.206 RESID 151 (T): H 7.490 7.490 8.130 -0.640 RESID 152 (S): N 119.700 119.700 116.474 3.226 RESID 152 (S): HA 3.770 3.770 4.144 -0.374 RESID 152 (S): C 177.470 177.470 176.018 1.452 RESID 152 (S): CA 62.450 62.450 61.395 1.055 RESID 152 (S): CB 62.520 62.520 62.755 -0.235 RESID 152 (S): H 8.190 8.190 7.945 0.245 RESID 153 (E): N 119.870 119.870 122.634 -2.764 RESID 153 (E): HA 3.890 3.890 3.971 -0.081 RESID 153 (E): C 180.040 180.040 178.697 1.343 RESID 153 (E): CA 58.700 58.700 59.376 -0.676 RESID 153 (E): CB 28.590 28.590 29.450 -0.860 RESID 153 (E): H 8.350 8.350 7.897 0.453 RESID 154 (M): N 119.430 119.430 117.061 2.369 RESID 154 (M): HA 4.040 4.040 4.168 -0.128 RESID 154 (M): C 177.110 177.110 178.147 -1.037 RESID 154 (M): CA 58.510 58.510 58.673 -0.163 RESID 154 (M): CB 31.430 31.430 32.743 -1.313 RESID 154 (M): H 7.850 7.850 7.579 0.271 RESID 155 (M): N 112.640 112.640 114.229 -1.589 RESID 155 (M): HA 4.340 4.340 4.256 0.084 RESID 155 (M): C 175.530 175.530 177.820 -2.290 RESID 155 (M): CA 53.790 53.790 57.156 -3.366 RESID 155 (M): CB 30.380 30.380 32.041 -1.661 RESID 155 (M): H 7.200 7.200 7.367 -0.167 RESID 156 (K): N 117.050 117.050 116.916 0.134 RESID 156 (K): HA 3.960 3.960 4.263 -0.303 RESID 156 (K): C 176.120 176.120 177.058 -0.938 RESID 156 (K): CA 57.090 57.090 57.339 -0.249 RESID 156 (K): CB 31.960 31.960 32.967 -1.007 RESID 156 (K): H 7.130 7.130 7.643 -0.513 RESID 157 (D): N 119.810 119.810 118.147 1.663 RESID 157 (D): HA 4.860 4.860 4.912 -0.052 RESID 157 (D): C 174.890 174.890 174.354 0.536 RESID 157 (D): CA 50.520 50.520 54.335 -3.815 RESID 157 (D): CB 41.010 41.010 40.544 0.466 RESID 157 (D): H 7.340 7.340 7.774 -0.434 RESID 158 (P): HA 4.130 4.130 4.466 -0.336 RESID 158 (P): CA 64.270 64.270 62.812 1.458 RESID 158 (P): CB 31.770 31.770 32.430 -0.660 RESID 159 (Q): N 117.760 117.760 120.258 -2.498 RESID 159 (Q): HA 4.000 4.000 4.040 -0.040 RESID 159 (Q): C 178.740 178.740 177.949 0.791 RESID 159 (Q): CA 58.220 58.220 58.056 0.165 RESID 159 (Q): CB 27.870 27.870 28.078 -0.208 RESID 159 (Q): H 8.150 8.150 8.769 -0.619 RESID 160 (L): N 123.300 123.300 120.054 3.246 RESID 160 (L): HA 3.970 3.970 4.009 -0.039 RESID 160 (L): C 177.980 177.980 178.160 -0.180 RESID 160 (L): CA 57.050 57.050 57.272 -0.222 RESID 160 (L): CB 40.760 40.760 41.668 -0.908 RESID 160 (L): H 7.110 7.110 7.985 -0.875 RESID 161 (V): N 118.390 118.390 119.395 -1.005 RESID 161 (V): HA 3.110 3.110 3.498 -0.388 RESID 161 (V): C 176.840 176.840 177.665 -0.825 RESID 161 (V): CA 67.700 67.700 66.962 0.738 RESID 161 (V): CB 31.260 31.260 31.328 -0.068 RESID 161 (V): H 7.430 7.430 7.413 0.017 RESID 162 (A): N 117.600 117.600 121.244 -3.644 RESID 162 (A): HA 3.810 3.810 3.949 -0.139 RESID 162 (A): C 180.620 180.620 179.619 1.001 RESID 162 (A): CA 54.720 54.720 55.325 -0.605 RESID 162 (A): CB 17.490 17.490 18.110 -0.620 RESID 162 (A): H 7.500 7.500 7.783 -0.283 RESID 163 (K): N 119.880 119.880 118.528 1.352 RESID 163 (K): HA 3.570 3.570 3.986 -0.416 RESID 163 (K): C 177.800 177.800 179.111 -1.311 RESID 163 (K): CA 58.880 58.880 58.938 -0.058 RESID 163 (K): CB 31.610 31.610 32.034 -0.424 RESID 163 (K): H 7.350 7.350 7.417 -0.067 RESID 164 (L): N 118.020 118.020 119.980 -1.960 RESID 164 (L): HA 3.670 3.670 4.068 -0.398 RESID 164 (L): C 179.380 179.380 179.248 0.132 RESID 164 (L): CA 57.340 57.340 57.755 -0.415 RESID 164 (L): CB 41.660 41.660 41.710 -0.050 RESID 164 (L): H 7.660 7.660 8.129 -0.469 RESID 165 (I): N 118.070 118.070 118.212 -0.142 RESID 165 (I): HA 3.510 3.510 3.648 -0.138 RESID 165 (I): C 179.570 179.570 178.209 1.361 RESID 165 (I): CA 64.450 64.450 65.475 -1.025 RESID 165 (I): CB 37.310 37.310 37.463 -0.153 RESID 165 (I): H 8.030 8.030 7.964 0.066 RESID 166 (G): N 107.970 107.970 108.041 -0.071 RESID 166 (G): C 176.470 176.470 175.697 0.773 RESID 166 (G): CA 46.410 46.410 46.954 -0.544 RESID 166 (G): H 7.590 7.590 7.623 -0.033 RESID 167 (Y): N 121.270 121.270 122.321 -1.051 RESID 167 (Y): HA 4.190 4.190 4.212 -0.022 RESID 167 (Y): C 176.470 176.470 176.190 0.280 RESID 167 (Y): CA 57.130 57.130 60.365 -3.235 RESID 167 (Y): CB 35.950 35.950 38.214 -2.264 RESID 167 (Y): H 7.350 7.350 7.906 -0.556 RESID 168 (K): N 116.520 116.520 116.076 0.444 RESID 168 (K): HA 3.820 3.820 4.047 -0.227 RESID 168 (K): C 177.810 177.810 177.892 -0.082 RESID 168 (K): CA 59.390 59.390 58.339 1.051 RESID 168 (K): CB 31.580 31.580 32.764 -1.184 RESID 168 (K): H 7.460 7.460 8.254 -0.794 RESID 169 (Q): N 113.750 113.750 116.063 -2.313 RESID 169 (Q): HA 4.220 4.220 4.153 0.067 RESID 169 (Q): C 175.840 175.840 177.398 -1.558 RESID 169 (Q): CA 56.230 56.230 58.096 -1.866 RESID 169 (Q): CB 29.290 29.290 29.320 -0.030 RESID 169 (Q): H 7.220 7.220 7.644 -0.424 RESID 170 (N): N 114.130 114.130 116.241 -2.111 RESID 170 (N): HA 5.050 5.050 4.940 0.110 RESID 170 (N): C 172.200 172.200 173.619 -1.419 RESID 170 (N): CA 50.780 50.780 53.396 -2.616 RESID 170 (N): CB 38.380 38.380 39.534 -1.154 RESID 170 (N): H 7.580 7.580 7.686 -0.106 RESID 171 (P): HA 4.130 4.130 4.687 -0.557 RESID 171 (P): CA 64.800 64.800 62.082 2.718 RESID 171 (P): CB 31.360 31.360 31.919 -0.558 RESID 172 (Q): N 115.570 115.570 124.890 -9.320 RESID 172 (Q): HA 3.770 3.770 3.832 -0.062 RESID 172 (Q): C 177.360 177.360 177.602 -0.242 RESID 172 (Q): CA 57.950 57.950 58.225 -0.275 RESID 172 (Q): CB 27.050 27.050 27.663 -0.613 RESID 172 (Q): H 8.160 8.160 8.562 -0.402 RESID 173 (A): N 121.420 121.420 121.834 -0.414 RESID 173 (A): HA 4.050 4.050 4.168 -0.118 RESID 173 (A): C 178.090 178.090 179.542 -1.452 RESID 173 (A): CA 53.490 53.490 53.941 -0.451 RESID 173 (A): CB 18.450 18.450 17.645 0.805 RESID 173 (A): H 7.470 7.470 8.110 -0.640 RESID 174 (I): N 118.050 118.050 118.724 -0.674 RESID 174 (I): HA 3.180 3.180 3.897 -0.717 RESID 174 (I): C 176.250 176.250 177.891 -1.641 RESID 174 (I): CA 64.030 64.030 64.089 -0.059 RESID 174 (I): CB 37.280 37.280 37.078 0.202 RESID 174 (I): H 7.150 7.150 7.332 -0.182 RESID 175 (G): N 105.390 105.390 106.542 -1.152 RESID 175 (G): C 174.220 174.220 175.984 -1.764 RESID 175 (G): CA 46.700 46.700 47.032 -0.332 RESID 175 (G): H 7.550 7.550 7.798 -0.248 RESID 176 (Q): N 116.230 116.230 118.619 -2.389 RESID 176 (Q): HA 4.210 4.210 4.599 -0.389 RESID 176 (Q): C 178.120 178.120 178.282 -0.162 RESID 176 (Q): CA 57.320 57.320 57.999 -0.679 RESID 176 (Q): CB 28.630 28.630 29.218 -0.588 RESID 176 (Q): H 7.390 7.390 7.973 -0.583 RESID 177 (D): N 120.000 120.000 121.000 -1.000 RESID 177 (D): HA 4.420 4.420 4.641 -0.221 RESID 177 (D): C 177.950 177.950 178.321 -0.371 RESID 177 (D): CA 55.840 55.840 56.000 -0.160 RESID 177 (D): CB 40.310 40.310 40.846 -0.536 RESID 177 (D): H 7.870 7.870 7.926 -0.056 RESID 178 (L): N 120.010 120.010 120.458 -0.448 RESID 178 (L): HA 3.650 3.650 3.971 -0.321 RESID 178 (L): C 175.810 175.810 178.260 -2.450 RESID 178 (L): CA 57.620 57.620 57.841 -0.221 RESID 178 (L): CB 41.880 41.880 41.673 0.207 RESID 178 (L): H 7.860 7.860 7.633 0.227 RESID 179 (F): N 110.580 110.580 111.841 -1.261 RESID 179 (F): HA 4.230 4.230 4.313 -0.083 RESID 179 (F): C 176.370 176.370 177.602 -1.232 RESID 179 (F): CA 58.730 58.730 60.198 -1.468 RESID 179 (F): CB 38.720 38.720 38.859 -0.139 RESID 179 (F): H 7.210 7.210 7.892 -0.682 RESID 180 (T): N 108.190 108.190 109.589 -1.399 RESID 180 (T): HA 4.300 4.300 4.268 0.032 RESID 180 (T): C 174.400 174.400 175.380 -0.980 RESID 180 (T): CA 62.020 62.020 62.600 -0.580 RESID 180 (T): CB 69.730 69.730 70.094 -0.364 RESID 180 (T): H 7.550 7.550 7.459 0.091 RESID 181 (D): N 120.060 120.060 123.270 -3.210 RESID 181 (D): HA 5.020 5.020 5.100 -0.080 RESID 181 (D): C 174.120 174.120 175.360 -1.240 RESID 181 (D): CA 50.560 50.560 50.869 -0.309 RESID 181 (D): CB 41.190 41.190 43.046 -1.856 RESID 181 (D): H 7.480 7.480 8.022 -0.542 RESID 182 (P): HA 4.320 4.320 4.339 -0.019 RESID 182 (P): CA 64.280 64.280 64.844 -0.564 RESID 182 (P): CB 31.980 31.980 32.531 -0.551 RESID 183 (R): N 117.660 117.660 118.612 -0.952 RESID 183 (R): HA 3.960 3.960 4.100 -0.140 RESID 183 (R): C 179.030 179.030 178.594 0.436 RESID 183 (R): CA 59.000 59.000 58.819 0.180 RESID 183 (R): CB 29.750 29.750 29.334 0.416 RESID 183 (R): H 7.920 7.920 8.162 -0.242 RESID 184 (L): N 115.670 115.670 119.534 -3.864 RESID 184 (L): HA 3.850 3.850 3.961 -0.111 RESID 184 (L): C 178.770 178.770 179.097 -0.327 RESID 184 (L): CA 57.110 57.110 57.730 -0.620 RESID 184 (L): CB 41.310 41.310 41.605 -0.295 RESID 184 (L): H 7.750 7.750 8.177 -0.427 RESID 185 (M): N 118.570 118.570 116.269 2.301 RESID 185 (M): HA 4.060 4.060 4.124 -0.064 RESID 185 (M): C 177.540 177.540 178.194 -0.654 RESID 185 (M): CA 58.090 58.090 59.274 -1.184 RESID 185 (M): CB 31.270 31.270 32.277 -1.007 RESID 185 (M): H 7.590 7.590 7.707 -0.117 RESID 186 (T): N 116.390 116.390 117.856 -1.466 RESID 186 (T): HA 3.680 3.680 3.951 -0.272 RESID 186 (T): C 177.440 177.440 176.603 0.837 RESID 186 (T): CA 66.940 66.940 66.610 0.330 RESID 186 (T): CB 68.030 68.030 68.440 -0.410 RESID 186 (T): H 7.180 7.180 7.756 -0.576 RESID 187 (I): N 123.840 123.840 122.142 1.698 RESID 187 (I): HA 3.290 3.290 3.753 -0.463 RESID 187 (I): C 176.660 176.660 178.210 -1.550 RESID 187 (I): CA 65.850 65.850 65.589 0.261 RESID 187 (I): CB 37.640 37.640 37.902 -0.262 RESID 187 (I): H 8.010 8.010 7.836 0.174 RESID 188 (M): N 118.210 118.210 118.312 -0.102 RESID 188 (M): HA 3.910 3.910 4.000 -0.090 RESID 188 (M): C 177.540 177.540 178.425 -0.885 RESID 188 (M): CA 58.530 58.530 58.910 -0.380 RESID 188 (M): CB 31.200 31.200 31.544 -0.344 RESID 188 (M): H 8.560 8.560 7.420 1.140 RESID 189 (A): N 119.850 119.850 122.234 -2.384 RESID 189 (A): HA 3.730 3.730 3.893 -0.163 RESID 189 (A): C 179.550 179.550 179.292 0.258 RESID 189 (A): CA 55.470 55.470 55.454 0.016 RESID 189 (A): CB 17.640 17.640 18.208 -0.568 RESID 189 (A): H 8.210 8.210 8.265 -0.055 RESID 190 (T): N 114.570 114.570 113.665 0.905 RESID 190 (T): HA 3.790 3.790 3.961 -0.171 RESID 190 (T): C 177.640 177.640 176.724 0.916 RESID 190 (T): CA 66.690 66.690 66.190 0.500 RESID 190 (T): CB 68.310 68.310 68.560 -0.250 RESID 190 (T): H 7.740 7.740 7.625 0.115 RESID 191 (L): N 122.410 122.410 122.034 0.376 RESID 191 (L): HA 3.930 3.930 3.957 -0.027 RESID 191 (L): C 178.470 178.470 179.531 -1.061 RESID 191 (L): CA 57.120 57.120 58.163 -1.043 RESID 191 (L): CB 41.830 41.830 41.739 0.091 RESID 191 (L): H 8.180 8.180 7.652 0.528 RESID 192 (M): N 115.320 115.320 117.236 -1.916 RESID 192 (M): HA 4.090 4.090 4.303 -0.213 RESID 192 (M): C 176.090 176.090 178.286 -2.196 RESID 192 (M): CA 56.390 56.390 57.420 -1.030 RESID 192 (M): CB 33.770 33.770 31.904 1.866 RESID 192 (M): H 7.880 7.880 8.605 -0.726 RESID 193 (G): N 107.490 107.490 105.132 2.358 RESID 193 (G): C 174.390 174.390 174.638 -0.248 RESID 193 (G): CA 45.880 45.880 44.857 1.023 RESID 193 (G): H 7.580 7.580 8.109 -0.529 RESID 194 (V): N 118.520 118.520 116.794 1.726 RESID 194 (V): HA 3.940 3.940 3.568 0.372 RESID 194 (V): C 174.760 174.760 174.836 -0.076 RESID 194 (V): CA 61.510 61.510 63.329 -1.819 RESID 194 (V): CB 32.670 32.670 30.841 1.829 RESID 194 (V): H 7.840 7.840 7.303 0.537 RESID 195 (D): N 124.550 124.550 115.594 8.956 RESID 195 (D): HA 4.430 4.430 4.318 0.112 RESID 195 (D): C 175.140 175.140 176.127 -0.987 RESID 195 (D): CA 53.760 53.760 55.777 -2.017 RESID 195 (D): CB 40.920 40.920 39.642 1.278 RESID 195 (D): H 8.400 8.400 7.955 0.445 RESID 196 (L): N 123.930 123.930 118.207 5.723 RESID 196 (L): HA 4.200 4.200 4.156 0.044 RESID 196 (L): C 175.950 175.950 177.890 -1.940 RESID 196 (L): CA 54.380 54.380 56.657 -2.277 RESID 196 (L): CB 41.610 41.610 42.523 -0.913 RESID 196 (L): H 8.160 8.160 7.584 0.576 N HA C CA CB H RESID 129 (D): 0.732 -0.080 -0.222 -0.590 -0.089 -0.238 RESID 130 (L): 5.127 0.177 -0.333 0.244 -0.699 0.481 RESID 131 (G): 1.845 ----- 1.907 -0.083 ----- -0.195 RESID 132 (L): 4.773 -0.625 0.268 3.603 -2.651 0.709 RESID 133 (T): -1.822 -0.254 0.368 -0.173 -0.619 -0.708 RESID 134 (Q): -1.727 0.073 -0.010 -0.743 -0.114 -0.517 RESID 135 (L): 1.807 -0.125 -0.809 0.268 -0.229 0.346 RESID 136 (F): -1.657 -0.099 -2.450 0.826 0.797 0.835 RESID 137 (A): -2.490 -0.032 -1.094 -1.017 0.013 -1.294 RESID 138 (D): -1.097 -0.202 1.601 -1.002 0.402 -0.636 RESID 139 (P): ----- -0.112 ----- 1.504 -0.616 ----- RESID 140 (N): -0.748 0.359 -1.520 -1.805 1.310 -0.007 RESID 141 (L): -0.150 -0.746 -0.396 3.675 -0.180 -1.221 RESID 142 (I): -4.937 -0.246 0.498 -2.630 -3.023 -0.351 RESID 143 (E): 0.554 -0.293 0.440 -0.725 -0.694 -0.572 RESID 144 (N): -0.676 -0.178 1.318 -0.143 -1.244 0.079 RESID 145 (L): 2.034 -0.006 2.102 -0.428 0.267 0.452 RESID 146 (K): 1.397 -0.326 -0.904 0.296 0.080 0.405 RESID 147 (K): -1.886 -0.081 -2.671 -2.044 0.375 -0.473 RESID 148 (N): 6.763 -0.175 0.488 -1.732 -0.289 -0.968 RESID 149 (P): ----- -0.397 ----- 2.617 -2.162 ----- RESID 150 (K): -5.246 0.092 -0.360 -1.792 0.632 -0.284 RESID 151 (T): -5.472 0.349 -0.127 -3.569 1.206 -0.640 RESID 152 (S): 3.226 -0.374 1.452 1.055 -0.235 0.245 RESID 153 (E): -2.764 -0.081 1.343 -0.676 -0.860 0.453 RESID 154 (M): 2.369 -0.128 -1.037 -0.163 -1.313 0.271 RESID 155 (M): -1.589 0.084 -2.290 -3.366 -1.661 -0.167 RESID 156 (K): 0.134 -0.303 -0.938 -0.249 -1.007 -0.513 RESID 157 (D): 1.663 -0.052 0.536 -3.815 0.466 -0.434 RESID 158 (P): ----- -0.336 ----- 1.458 -0.660 ----- RESID 159 (Q): -2.498 -0.040 0.791 0.165 -0.208 -0.619 RESID 160 (L): 3.246 -0.039 -0.180 -0.222 -0.908 -0.875 RESID 161 (V): -1.005 -0.388 -0.825 0.738 -0.068 0.017 RESID 162 (A): -3.644 -0.139 1.001 -0.605 -0.620 -0.283 RESID 163 (K): 1.352 -0.416 -1.311 -0.058 -0.424 -0.067 RESID 164 (L): -1.960 -0.398 0.132 -0.415 -0.050 -0.469 RESID 165 (I): -0.142 -0.138 1.361 -1.025 -0.153 0.066 RESID 166 (G): -0.071 ----- 0.773 -0.544 ----- -0.033 RESID 167 (Y): -1.051 -0.022 0.280 -3.235 -2.264 -0.556 RESID 168 (K): 0.444 -0.227 -0.082 1.051 -1.184 -0.794 RESID 169 (Q): -2.313 0.067 -1.558 -1.866 -0.030 -0.424 RESID 170 (N): -2.111 0.110 -1.419 -2.616 -1.154 -0.106 RESID 171 (P): ----- -0.557 ----- 2.718 -0.558 ----- RESID 172 (Q): -9.320 -0.062 -0.242 -0.275 -0.613 -0.402 RESID 173 (A): -0.414 -0.118 -1.452 -0.451 0.805 -0.640 RESID 174 (I): -0.674 -0.717 -1.641 -0.059 0.202 -0.182 RESID 175 (G): -1.152 ----- -1.764 -0.332 ----- -0.248 RESID 176 (Q): -2.389 -0.389 -0.162 -0.679 -0.588 -0.583 RESID 177 (D): -1.000 -0.221 -0.371 -0.160 -0.536 -0.056 RESID 178 (L): -0.448 -0.321 -2.450 -0.221 0.207 0.227 RESID 179 (F): -1.261 -0.083 -1.232 -1.468 -0.139 -0.682 RESID 180 (T): -1.399 0.032 -0.980 -0.580 -0.364 0.091 RESID 181 (D): -3.210 -0.080 -1.240 -0.309 -1.856 -0.542 RESID 182 (P): ----- -0.019 ----- -0.564 -0.551 ----- RESID 183 (R): -0.952 -0.140 0.436 0.180 0.416 -0.242 RESID 184 (L): -3.864 -0.111 -0.327 -0.620 -0.295 -0.427 RESID 185 (M): 2.301 -0.064 -0.654 -1.184 -1.007 -0.117 RESID 186 (T): -1.466 -0.272 0.837 0.330 -0.410 -0.576 RESID 187 (I): 1.698 -0.463 -1.550 0.261 -0.262 0.174 RESID 188 (M): -0.102 -0.090 -0.885 -0.380 -0.344 1.140 RESID 189 (A): -2.384 -0.163 0.258 0.016 -0.568 -0.055 RESID 190 (T): 0.905 -0.171 0.916 0.500 -0.250 0.115 RESID 191 (L): 0.376 -0.027 -1.061 -1.043 0.091 0.528 RESID 192 (M): -1.916 -0.213 -2.196 -1.030 1.866 -0.726 RESID 193 (G): 2.358 ----- -0.248 1.023 ----- -0.529 RESID 194 (V): 1.726 0.372 -0.076 -1.819 1.829 0.537 RESID 195 (D): 8.956 0.112 -0.987 -2.017 1.278 0.445 RESID 196 (L): 5.723 0.044 -1.940 -2.277 -0.913 0.576 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 63 Average Difference: 0.278 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 73 Average Difference: 0.145 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 63 Average Difference: 0.363 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 69 Average Difference: 0.450 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 65 Average Difference: 0.353 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 63 Average Difference: 0.179 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.394 -0.174 RESID 128 (P): CA 63.320 63.320 63.598 -0.278 RESID 128 (P): CB 31.680 31.680 32.340 -0.660 RESID 129 (D): N 119.320 119.320 116.858 2.462 RESID 129 (D): HA 4.400 4.400 4.736 -0.336 RESID 129 (D): C 176.120 176.120 174.431 1.689 RESID 129 (D): CA 54.050 54.050 53.088 0.962 RESID 129 (D): CB 40.770 40.770 42.785 -2.014 RESID 129 (D): H 8.310 8.310 8.033 0.277 RESID 130 (L): N 122.280 122.280 120.804 1.476 RESID 130 (L): HA 4.130 4.130 4.369 -0.239 RESID 130 (L): C 177.280 177.280 177.534 -0.254 RESID 130 (L): CA 55.350 55.350 54.759 0.591 RESID 130 (L): CB 41.490 41.490 42.490 -1.000 RESID 130 (L): H 8.080 8.080 8.268 -0.188 RESID 131 (G): N 107.830 107.830 109.329 -1.499 RESID 131 (G): C 175.120 175.120 173.236 1.884 RESID 131 (G): CA 45.300 45.300 45.379 -0.079 RESID 131 (G): H 8.180 8.180 8.425 -0.245 RESID 132 (L): N 121.080 121.080 116.632 4.448 RESID 132 (L): HA 3.870 3.870 4.499 -0.629 RESID 132 (L): C 178.000 178.000 177.758 0.242 RESID 132 (L): CA 57.180 57.180 53.417 3.763 RESID 132 (L): CB 41.870 41.870 44.596 -2.726 RESID 132 (L): H 8.150 8.150 7.410 0.740 RESID 133 (T): N 111.580 111.580 113.633 -2.053 RESID 133 (T): HA 3.730 3.730 3.953 -0.223 RESID 133 (T): C 176.530 176.530 176.128 0.402 RESID 133 (T): CA 65.940 65.940 66.322 -0.382 RESID 133 (T): CB 68.130 68.130 68.786 -0.656 RESID 133 (T): H 7.970 7.970 8.684 -0.714 RESID 134 (Q): N 119.490 119.490 121.277 -1.787 RESID 134 (Q): HA 3.990 3.990 3.935 0.055 RESID 134 (Q): C 178.190 178.190 178.333 -0.143 RESID 134 (Q): CA 57.930 57.930 58.669 -0.738 RESID 134 (Q): CB 27.850 27.850 27.908 -0.058 RESID 134 (Q): H 7.890 7.890 8.416 -0.526 RESID 135 (L): N 120.170 120.170 118.356 1.814 RESID 135 (L): HA 3.820 3.820 3.947 -0.127 RESID 135 (L): C 177.810 177.810 178.624 -0.814 RESID 135 (L): CA 57.470 57.470 57.220 0.250 RESID 135 (L): CB 41.640 41.640 41.861 -0.221 RESID 135 (L): H 7.600 7.600 7.253 0.347 RESID 136 (F): N 111.950 111.950 113.574 -1.624 RESID 136 (F): HA 4.380 4.380 4.481 -0.101 RESID 136 (F): C 174.990 174.990 177.434 -2.444 RESID 136 (F): CA 58.450 58.450 57.605 0.845 RESID 136 (F): CB 38.570 38.570 37.776 0.793 RESID 136 (F): H 7.410 7.410 6.579 0.831 RESID 137 (A): N 120.230 120.230 122.736 -2.506 RESID 137 (A): HA 4.130 4.130 4.163 -0.033 RESID 137 (A): C 177.090 177.090 178.198 -1.108 RESID 137 (A): CA 52.580 52.580 53.615 -1.035 RESID 137 (A): CB 18.660 18.660 18.660 -0.000 RESID 137 (A): H 7.330 7.330 8.593 -1.263 RESID 138 (D): N 119.830 119.830 120.787 -0.957 RESID 138 (D): HA 4.510 4.510 4.715 -0.205 RESID 138 (D): C 176.370 176.370 174.750 1.620 RESID 138 (D): CA 51.960 51.960 52.901 -0.941 RESID 138 (D): CB 41.990 41.990 41.589 0.402 RESID 138 (D): H 6.980 6.980 7.637 -0.657 RESID 139 (P): HA 4.260 4.260 4.374 -0.114 RESID 139 (P): CA 64.350 64.350 62.858 1.492 RESID 139 (P): CB 31.760 31.760 32.377 -0.617 RESID 140 (N): N 116.840 116.840 117.483 -0.643 RESID 140 (N): HA 4.840 4.840 4.480 0.360 RESID 140 (N): C 173.840 173.840 175.336 -1.496 RESID 140 (N): CA 52.380 52.380 54.179 -1.799 RESID 140 (N): CB 38.330 38.330 37.007 1.323 RESID 140 (N): H 8.670 8.670 8.680 -0.010 RESID 141 (L): N 120.290 120.290 120.366 -0.076 RESID 141 (L): HA 3.790 3.790 4.534 -0.744 RESID 141 (L): C 177.120 177.120 177.542 -0.422 RESID 141 (L): CA 59.280 59.280 55.565 3.715 RESID 141 (L): CB 42.980 42.980 43.162 -0.182 RESID 141 (L): H 7.200 7.200 8.425 -1.225 RESID 142 (I): N 115.290 115.290 120.396 -5.106 RESID 142 (I): HA 3.480 3.480 3.675 -0.195 RESID 142 (I): C 177.990 177.990 177.372 0.618 RESID 142 (I): CA 62.690 62.690 65.268 -2.578 RESID 142 (I): CB 34.620 34.620 37.723 -3.103 RESID 142 (I): H 7.940 7.940 8.409 -0.469 RESID 143 (E): N 119.600 119.600 119.014 0.586 RESID 143 (E): HA 3.700 3.700 3.999 -0.299 RESID 143 (E): C 179.170 179.170 178.780 0.390 RESID 143 (E): CA 59.360 59.360 60.035 -0.675 RESID 143 (E): CB 28.520 28.520 29.186 -0.665 RESID 143 (E): H 7.970 7.970 8.559 -0.589 RESID 144 (N): N 117.170 117.170 117.942 -0.772 RESID 144 (N): HA 4.270 4.270 4.455 -0.185 RESID 144 (N): C 179.120 179.120 177.778 1.342 RESID 144 (N): CA 55.490 55.490 55.609 -0.119 RESID 144 (N): CB 36.550 36.550 37.803 -1.253 RESID 144 (N): H 8.450 8.450 8.355 0.095 RESID 145 (L): N 121.060 121.060 119.122 1.938 RESID 145 (L): HA 4.020 4.020 4.017 0.003 RESID 145 (L): C 180.260 180.260 178.233 2.027 RESID 145 (L): CA 56.620 56.620 57.135 -0.515 RESID 145 (L): CB 41.780 41.780 41.565 0.215 RESID 145 (L): H 7.990 7.990 7.580 0.410 RESID 146 (K): N 118.960 118.960 117.375 1.585 RESID 146 (K): HA 3.610 3.610 4.010 -0.400 RESID 146 (K): C 177.390 177.390 178.006 -0.616 RESID 146 (K): CA 59.640 59.640 58.977 0.663 RESID 146 (K): CB 32.450 32.450 32.289 0.161 RESID 146 (K): H 8.250 8.250 7.776 0.474 RESID 147 (K): N 114.720 114.720 116.737 -2.017 RESID 147 (K): HA 4.110 4.110 4.240 -0.130 RESID 147 (K): C 175.880 175.880 178.218 -2.338 RESID 147 (K): CA 56.210 56.210 58.140 -1.930 RESID 147 (K): CB 33.000 33.000 32.788 0.212 RESID 147 (K): H 7.130 7.130 7.688 -0.558 RESID 148 (N): N 122.180 122.180 115.412 6.768 RESID 148 (N): HA 4.740 4.740 4.911 -0.171 RESID 148 (N): C 174.000 174.000 173.509 0.491 RESID 148 (N): CA 50.970 50.970 52.779 -1.809 RESID 148 (N): CB 38.670 38.670 38.934 -0.265 RESID 148 (N): H 6.930 6.930 7.853 -0.923 RESID 149 (P): HA 4.300 4.300 4.698 -0.398 RESID 149 (P): CA 64.610 64.610 61.971 2.639 RESID 149 (P): CB 32.000 32.000 34.158 -2.158 RESID 150 (K): N 116.060 116.060 121.120 -5.060 RESID 150 (K): HA 4.070 4.070 3.954 0.116 RESID 150 (K): C 178.240 178.240 178.269 -0.029 RESID 150 (K): CA 57.950 57.950 59.651 -1.701 RESID 150 (K): CB 32.590 32.590 31.858 0.733 RESID 150 (K): H 8.520 8.520 8.821 -0.301 RESID 151 (T): N 105.190 105.190 110.540 -5.350 RESID 151 (T): HA 4.390 4.390 4.060 0.330 RESID 151 (T): C 176.090 176.090 176.339 -0.249 RESID 151 (T): CA 61.400 61.400 64.621 -3.221 RESID 151 (T): CB 69.440 69.440 67.135 2.304 RESID 151 (T): H 7.490 7.490 8.163 -0.673 RESID 152 (S): N 119.700 119.700 116.687 3.013 RESID 152 (S): HA 3.770 3.770 4.126 -0.356 RESID 152 (S): C 177.470 177.470 175.953 1.517 RESID 152 (S): CA 62.450 62.450 61.471 0.979 RESID 152 (S): CB 62.520 62.520 62.590 -0.070 RESID 152 (S): H 8.190 8.190 7.912 0.278 RESID 153 (E): N 119.870 119.870 122.762 -2.892 RESID 153 (E): HA 3.890 3.890 3.958 -0.068 RESID 153 (E): C 180.040 180.040 178.712 1.328 RESID 153 (E): CA 58.700 58.700 59.351 -0.651 RESID 153 (E): CB 28.590 28.590 29.456 -0.866 RESID 153 (E): H 8.350 8.350 7.805 0.545 RESID 154 (M): N 119.430 119.430 116.982 2.448 RESID 154 (M): HA 4.040 4.040 4.166 -0.126 RESID 154 (M): C 177.110 177.110 178.155 -1.045 RESID 154 (M): CA 58.510 58.510 58.627 -0.117 RESID 154 (M): CB 31.430 31.430 32.734 -1.304 RESID 154 (M): H 7.850 7.850 7.631 0.219 RESID 155 (M): N 112.640 112.640 114.356 -1.716 RESID 155 (M): HA 4.340 4.340 4.253 0.088 RESID 155 (M): C 175.530 175.530 177.826 -2.296 RESID 155 (M): CA 53.790 53.790 57.160 -3.370 RESID 155 (M): CB 30.380 30.380 32.076 -1.696 RESID 155 (M): H 7.200 7.200 7.351 -0.151 RESID 156 (K): N 117.050 117.050 116.713 0.337 RESID 156 (K): HA 3.960 3.960 4.266 -0.306 RESID 156 (K): C 176.120 176.120 177.151 -1.031 RESID 156 (K): CA 57.090 57.090 57.339 -0.249 RESID 156 (K): CB 31.960 31.960 32.961 -1.001 RESID 156 (K): H 7.130 7.130 7.629 -0.499 RESID 157 (D): N 119.810 119.810 118.498 1.312 RESID 157 (D): HA 4.860 4.860 4.979 -0.118 RESID 157 (D): C 174.890 174.890 174.514 0.376 RESID 157 (D): CA 50.520 50.520 54.242 -3.722 RESID 157 (D): CB 41.010 41.010 40.490 0.520 RESID 157 (D): H 7.340 7.340 7.742 -0.402 RESID 158 (P): HA 4.130 4.130 4.474 -0.344 RESID 158 (P): CA 64.270 64.270 62.921 1.349 RESID 158 (P): CB 31.770 31.770 32.397 -0.627 RESID 159 (Q): N 117.760 117.760 120.262 -2.502 RESID 159 (Q): HA 4.000 4.000 4.038 -0.038 RESID 159 (Q): C 178.740 178.740 177.948 0.792 RESID 159 (Q): CA 58.220 58.220 58.055 0.165 RESID 159 (Q): CB 27.870 27.870 28.072 -0.202 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.065 3.235 RESID 160 (L): HA 3.970 3.970 4.006 -0.036 RESID 160 (L): C 177.980 177.980 178.149 -0.169 RESID 160 (L): CA 57.050 57.050 57.282 -0.233 RESID 160 (L): CB 40.760 40.760 41.667 -0.907 RESID 160 (L): H 7.110 7.110 7.983 -0.873 RESID 161 (V): N 118.390 118.390 119.339 -0.949 RESID 161 (V): HA 3.110 3.110 3.497 -0.387 RESID 161 (V): C 176.840 176.840 177.670 -0.830 RESID 161 (V): CA 67.700 67.700 66.934 0.766 RESID 161 (V): CB 31.260 31.260 31.317 -0.057 RESID 161 (V): H 7.430 7.430 7.413 0.017 RESID 162 (A): N 117.600 117.600 121.275 -3.675 RESID 162 (A): HA 3.810 3.810 3.946 -0.136 RESID 162 (A): C 180.620 180.620 179.613 1.007 RESID 162 (A): CA 54.720 54.720 55.329 -0.609 RESID 162 (A): CB 17.490 17.490 18.105 -0.615 RESID 162 (A): H 7.500 7.500 7.782 -0.282 RESID 163 (K): N 119.880 119.880 118.518 1.362 RESID 163 (K): HA 3.570 3.570 3.984 -0.414 RESID 163 (K): C 177.800 177.800 179.118 -1.318 RESID 163 (K): CA 58.880 58.880 58.940 -0.060 RESID 163 (K): CB 31.610 31.610 32.032 -0.422 RESID 163 (K): H 7.350 7.350 7.414 -0.064 RESID 164 (L): N 118.020 118.020 119.984 -1.964 RESID 164 (L): HA 3.670 3.670 4.060 -0.390 RESID 164 (L): C 179.380 179.380 179.220 0.160 RESID 164 (L): CA 57.340 57.340 57.758 -0.418 RESID 164 (L): CB 41.660 41.660 41.703 -0.043 RESID 164 (L): H 7.660 7.660 8.132 -0.472 RESID 165 (I): N 118.070 118.070 118.241 -0.171 RESID 165 (I): HA 3.510 3.510 3.643 -0.133 RESID 165 (I): C 179.570 179.570 178.212 1.358 RESID 165 (I): CA 64.450 64.450 65.505 -1.055 RESID 165 (I): CB 37.310 37.310 37.462 -0.151 RESID 165 (I): H 8.030 8.030 7.970 0.060 RESID 166 (G): N 107.970 107.970 107.968 0.002 RESID 166 (G): C 176.470 176.470 175.710 0.760 RESID 166 (G): CA 46.410 46.410 46.956 -0.546 RESID 166 (G): H 7.590 7.590 7.623 -0.033 RESID 167 (Y): N 121.270 121.270 122.334 -1.064 RESID 167 (Y): HA 4.190 4.190 4.208 -0.018 RESID 167 (Y): C 176.470 176.470 176.202 0.268 RESID 167 (Y): CA 57.130 57.130 60.427 -3.297 RESID 167 (Y): CB 35.950 35.950 38.222 -2.272 RESID 167 (Y): H 7.350 7.350 7.880 -0.530 RESID 168 (K): N 116.520 116.520 116.064 0.456 RESID 168 (K): HA 3.820 3.820 4.053 -0.233 RESID 168 (K): C 177.810 177.810 177.917 -0.107 RESID 168 (K): CA 59.390 59.390 58.387 1.003 RESID 168 (K): CB 31.580 31.580 32.764 -1.184 RESID 168 (K): H 7.460 7.460 8.258 -0.798 RESID 169 (Q): N 113.750 113.750 116.168 -2.418 RESID 169 (Q): HA 4.220 4.220 4.164 0.056 RESID 169 (Q): C 175.840 175.840 177.409 -1.569 RESID 169 (Q): CA 56.230 56.230 58.144 -1.914 RESID 169 (Q): CB 29.290 29.290 29.353 -0.063 RESID 169 (Q): H 7.220 7.220 7.620 -0.400 RESID 170 (N): N 114.130 114.130 116.104 -1.974 RESID 170 (N): HA 5.050 5.050 4.942 0.108 RESID 170 (N): C 172.200 172.200 173.577 -1.377 RESID 170 (N): CA 50.780 50.780 53.953 -3.173 RESID 170 (N): CB 38.380 38.380 39.719 -1.339 RESID 170 (N): H 7.580 7.580 7.644 -0.064 RESID 171 (P): HA 4.130 4.130 4.658 -0.528 RESID 171 (P): CA 64.800 64.800 62.077 2.723 RESID 171 (P): CB 31.360 31.360 31.917 -0.557 RESID 172 (Q): N 115.570 115.570 122.944 -7.374 RESID 172 (Q): HA 3.770 3.770 3.774 -0.004 RESID 172 (Q): C 177.360 177.360 177.612 -0.252 RESID 172 (Q): CA 57.950 57.950 58.157 -0.207 RESID 172 (Q): CB 27.050 27.050 27.886 -0.836 RESID 172 (Q): H 8.160 8.160 8.698 -0.538 RESID 173 (A): N 121.420 121.420 121.617 -0.197 RESID 173 (A): HA 4.050 4.050 4.165 -0.116 RESID 173 (A): C 178.090 178.090 179.443 -1.353 RESID 173 (A): CA 53.490 53.490 54.319 -0.829 RESID 173 (A): CB 18.450 18.450 17.636 0.814 RESID 173 (A): H 7.470 7.470 8.262 -0.792 RESID 174 (I): N 118.050 118.050 118.674 -0.624 RESID 174 (I): HA 3.180 3.180 3.864 -0.684 RESID 174 (I): C 176.250 176.250 177.869 -1.619 RESID 174 (I): CA 64.030 64.030 64.041 -0.011 RESID 174 (I): CB 37.280 37.280 37.087 0.193 RESID 174 (I): H 7.150 7.150 7.343 -0.193 RESID 175 (G): N 105.390 105.390 106.684 -1.294 RESID 175 (G): C 174.220 174.220 175.990 -1.770 RESID 175 (G): CA 46.700 46.700 47.048 -0.348 RESID 175 (G): H 7.550 7.550 7.772 -0.222 RESID 176 (Q): N 116.230 116.230 118.624 -2.394 RESID 176 (Q): HA 4.210 4.210 4.566 -0.356 RESID 176 (Q): C 178.120 178.120 178.303 -0.183 RESID 176 (Q): CA 57.320 57.320 57.991 -0.671 RESID 176 (Q): CB 28.630 28.630 29.215 -0.585 RESID 176 (Q): H 7.390 7.390 8.006 -0.616 RESID 177 (D): N 120.000 120.000 121.028 -1.028 RESID 177 (D): HA 4.420 4.420 4.639 -0.219 RESID 177 (D): C 177.950 177.950 178.304 -0.354 RESID 177 (D): CA 55.840 55.840 55.992 -0.152 RESID 177 (D): CB 40.310 40.310 40.839 -0.529 RESID 177 (D): H 7.870 7.870 7.871 -0.001 RESID 178 (L): N 120.010 120.010 120.458 -0.448 RESID 178 (L): HA 3.650 3.650 3.973 -0.323 RESID 178 (L): C 175.810 175.810 178.288 -2.478 RESID 178 (L): CA 57.620 57.620 57.880 -0.260 RESID 178 (L): CB 41.880 41.880 41.683 0.197 RESID 178 (L): H 7.860 7.860 7.635 0.225 RESID 179 (F): N 110.580 110.580 111.941 -1.361 RESID 179 (F): HA 4.230 4.230 4.314 -0.084 RESID 179 (F): C 176.370 176.370 177.443 -1.073 RESID 179 (F): CA 58.730 58.730 60.146 -1.416 RESID 179 (F): CB 38.720 38.720 38.922 -0.202 RESID 179 (F): H 7.210 7.210 7.960 -0.750 RESID 180 (T): N 108.190 108.190 108.960 -0.770 RESID 180 (T): HA 4.300 4.300 4.290 0.010 RESID 180 (T): C 174.400 174.400 175.317 -0.917 RESID 180 (T): CA 62.020 62.020 62.644 -0.624 RESID 180 (T): CB 69.730 69.730 69.939 -0.209 RESID 180 (T): H 7.550 7.550 7.469 0.081 RESID 181 (D): N 120.060 120.060 122.742 -2.682 RESID 181 (D): HA 5.020 5.020 5.072 -0.051 RESID 181 (D): C 174.120 174.120 175.426 -1.306 RESID 181 (D): CA 50.560 50.560 50.719 -0.159 RESID 181 (D): CB 41.190 41.190 42.903 -1.713 RESID 181 (D): H 7.480 7.480 8.036 -0.556 RESID 182 (P): HA 4.320 4.320 4.323 -0.003 RESID 182 (P): CA 64.280 64.280 64.915 -0.634 RESID 182 (P): CB 31.980 31.980 32.601 -0.621 RESID 183 (R): N 117.660 117.660 118.350 -0.690 RESID 183 (R): HA 3.960 3.960 4.105 -0.145 RESID 183 (R): C 179.030 179.030 178.656 0.374 RESID 183 (R): CA 59.000 59.000 58.762 0.238 RESID 183 (R): CB 29.750 29.750 29.319 0.431 RESID 183 (R): H 7.920 7.920 8.173 -0.253 RESID 184 (L): N 115.670 115.670 119.521 -3.851 RESID 184 (L): HA 3.850 3.850 3.960 -0.110 RESID 184 (L): C 178.770 178.770 179.109 -0.339 RESID 184 (L): CA 57.110 57.110 57.769 -0.659 RESID 184 (L): CB 41.310 41.310 41.590 -0.280 RESID 184 (L): H 7.750 7.750 8.179 -0.429 RESID 185 (M): N 118.570 118.570 116.236 2.334 RESID 185 (M): HA 4.060 4.060 4.118 -0.058 RESID 185 (M): C 177.540 177.540 178.227 -0.687 RESID 185 (M): CA 58.090 58.090 59.340 -1.250 RESID 185 (M): CB 31.270 31.270 32.148 -0.878 RESID 185 (M): H 7.590 7.590 7.659 -0.069 RESID 186 (T): N 116.390 116.390 117.334 -0.944 RESID 186 (T): HA 3.680 3.680 4.006 -0.326 RESID 186 (T): C 177.440 177.440 176.722 0.718 RESID 186 (T): CA 66.940 66.940 66.403 0.537 RESID 186 (T): CB 68.030 68.030 68.179 -0.149 RESID 186 (T): H 7.180 7.180 7.708 -0.528 RESID 187 (I): N 123.840 123.840 121.986 1.854 RESID 187 (I): HA 3.290 3.290 3.772 -0.482 RESID 187 (I): C 176.660 176.660 178.266 -1.606 RESID 187 (I): CA 65.850 65.850 65.410 0.440 RESID 187 (I): CB 37.640 37.640 37.694 -0.054 RESID 187 (I): H 8.010 8.010 7.892 0.118 RESID 188 (M): N 118.210 118.210 118.327 -0.117 RESID 188 (M): HA 3.910 3.910 4.011 -0.101 RESID 188 (M): C 177.540 177.540 178.455 -0.915 RESID 188 (M): CA 58.530 58.530 58.880 -0.350 RESID 188 (M): CB 31.200 31.200 31.532 -0.332 RESID 188 (M): H 8.560 8.560 7.409 1.151 RESID 189 (A): N 119.850 119.850 122.013 -2.163 RESID 189 (A): HA 3.730 3.730 3.923 -0.193 RESID 189 (A): C 179.550 179.550 179.256 0.294 RESID 189 (A): CA 55.470 55.470 55.360 0.110 RESID 189 (A): CB 17.640 17.640 18.217 -0.577 RESID 189 (A): H 8.210 8.210 8.119 0.091 RESID 190 (T): N 114.570 114.570 113.890 0.680 RESID 190 (T): HA 3.790 3.790 3.942 -0.152 RESID 190 (T): C 177.640 177.640 177.021 0.619 RESID 190 (T): CA 66.690 66.690 66.034 0.656 RESID 190 (T): CB 68.310 68.310 68.518 -0.208 RESID 190 (T): H 7.740 7.740 7.600 0.140 RESID 191 (L): N 122.410 122.410 121.741 0.669 RESID 191 (L): HA 3.930 3.930 3.963 -0.033 RESID 191 (L): C 178.470 178.470 179.523 -1.053 RESID 191 (L): CA 57.120 57.120 58.023 -0.903 RESID 191 (L): CB 41.830 41.830 41.794 0.036 RESID 191 (L): H 8.180 8.180 7.592 0.588 RESID 192 (M): N 115.320 115.320 115.944 -0.624 RESID 192 (M): HA 4.090 4.090 4.303 -0.213 RESID 192 (M): C 176.090 176.090 178.403 -2.313 RESID 192 (M): CA 56.390 56.390 56.949 -0.559 RESID 192 (M): CB 33.770 33.770 32.009 1.761 RESID 192 (M): H 7.880 7.880 8.291 -0.411 RESID 193 (G): N 107.490 107.490 104.873 2.617 RESID 193 (G): C 174.390 174.390 174.608 -0.218 RESID 193 (G): CA 45.880 45.880 45.138 0.742 RESID 193 (G): H 7.580 7.580 8.078 -0.498 RESID 194 (V): N 118.520 118.520 116.941 1.579 RESID 194 (V): HA 3.940 3.940 3.618 0.322 RESID 194 (V): C 174.760 174.760 176.225 -1.465 RESID 194 (V): CA 61.510 61.510 63.779 -2.269 RESID 194 (V): CB 32.670 32.670 29.732 2.938 RESID 194 (V): H 7.840 7.840 7.457 0.383 RESID 195 (D): N 124.550 124.550 119.616 4.934 RESID 195 (D): HA 4.430 4.430 4.490 -0.060 RESID 195 (D): C 175.140 175.140 176.920 -1.780 RESID 195 (D): CA 53.760 53.760 56.490 -2.730 RESID 195 (D): CB 40.920 40.920 41.129 -0.209 RESID 195 (D): H 8.400 8.400 7.994 0.406 RESID 196 (L): N 123.930 123.930 119.670 4.260 RESID 196 (L): HA 4.200 4.200 4.195 0.005 RESID 196 (L): C 175.950 175.950 177.428 -1.478 RESID 196 (L): CA 54.380 54.380 56.629 -2.249 RESID 196 (L): CB 41.610 41.610 42.358 -0.747 RESID 196 (L): H 8.160 8.160 7.414 0.746 N HA C CA CB H RESID 129 (D): 2.462 -0.336 1.689 0.962 -2.014 0.277 RESID 130 (L): 1.476 -0.239 -0.254 0.591 -1.000 -0.188 RESID 131 (G): -1.499 ----- 1.884 -0.079 ----- -0.245 RESID 132 (L): 4.448 -0.629 0.242 3.763 -2.726 0.740 RESID 133 (T): -2.053 -0.223 0.402 -0.382 -0.656 -0.714 RESID 134 (Q): -1.787 0.055 -0.143 -0.738 -0.058 -0.526 RESID 135 (L): 1.814 -0.127 -0.814 0.250 -0.221 0.347 RESID 136 (F): -1.624 -0.101 -2.444 0.845 0.793 0.831 RESID 137 (A): -2.506 -0.033 -1.108 -1.035 -0.000 -1.263 RESID 138 (D): -0.957 -0.205 1.620 -0.941 0.402 -0.657 RESID 139 (P): ----- -0.114 ----- 1.492 -0.617 ----- RESID 140 (N): -0.643 0.360 -1.496 -1.799 1.323 -0.010 RESID 141 (L): -0.076 -0.744 -0.422 3.715 -0.182 -1.225 RESID 142 (I): -5.106 -0.195 0.618 -2.578 -3.103 -0.469 RESID 143 (E): 0.586 -0.299 0.390 -0.675 -0.665 -0.589 RESID 144 (N): -0.772 -0.185 1.342 -0.119 -1.253 0.095 RESID 145 (L): 1.938 0.003 2.027 -0.515 0.215 0.410 RESID 146 (K): 1.585 -0.400 -0.616 0.663 0.161 0.474 RESID 147 (K): -2.017 -0.130 -2.338 -1.930 0.212 -0.558 RESID 148 (N): 6.768 -0.171 0.491 -1.809 -0.265 -0.923 RESID 149 (P): ----- -0.398 ----- 2.639 -2.158 ----- RESID 150 (K): -5.060 0.116 -0.029 -1.701 0.733 -0.301 RESID 151 (T): -5.350 0.330 -0.249 -3.221 2.304 -0.673 RESID 152 (S): 3.013 -0.356 1.517 0.979 -0.070 0.278 RESID 153 (E): -2.892 -0.068 1.328 -0.651 -0.866 0.545 RESID 154 (M): 2.448 -0.126 -1.045 -0.117 -1.304 0.219 RESID 155 (M): -1.716 0.088 -2.296 -3.370 -1.696 -0.151 RESID 156 (K): 0.337 -0.306 -1.031 -0.249 -1.001 -0.499 RESID 157 (D): 1.312 -0.118 0.376 -3.722 0.520 -0.402 RESID 158 (P): ----- -0.344 ----- 1.349 -0.627 ----- RESID 159 (Q): -2.502 -0.038 0.792 0.165 -0.202 -0.620 RESID 160 (L): 3.235 -0.036 -0.169 -0.233 -0.907 -0.873 RESID 161 (V): -0.949 -0.387 -0.830 0.766 -0.057 0.017 RESID 162 (A): -3.675 -0.136 1.007 -0.609 -0.615 -0.282 RESID 163 (K): 1.362 -0.414 -1.318 -0.060 -0.422 -0.064 RESID 164 (L): -1.964 -0.390 0.160 -0.418 -0.043 -0.472 RESID 165 (I): -0.171 -0.133 1.358 -1.055 -0.151 0.060 RESID 166 (G): 0.002 ----- 0.760 -0.546 ----- -0.033 RESID 167 (Y): -1.064 -0.018 0.268 -3.297 -2.272 -0.530 RESID 168 (K): 0.456 -0.233 -0.107 1.003 -1.184 -0.798 RESID 169 (Q): -2.418 0.056 -1.569 -1.914 -0.063 -0.400 RESID 170 (N): -1.974 0.108 -1.377 -3.173 -1.339 -0.064 RESID 171 (P): ----- -0.528 ----- 2.723 -0.557 ----- RESID 172 (Q): -7.374 -0.004 -0.252 -0.207 -0.836 -0.538 RESID 173 (A): -0.197 -0.116 -1.353 -0.829 0.814 -0.792 RESID 174 (I): -0.624 -0.684 -1.619 -0.011 0.193 -0.193 RESID 175 (G): -1.294 ----- -1.770 -0.348 ----- -0.222 RESID 176 (Q): -2.394 -0.356 -0.183 -0.671 -0.585 -0.616 RESID 177 (D): -1.028 -0.219 -0.354 -0.152 -0.529 -0.001 RESID 178 (L): -0.448 -0.323 -2.478 -0.260 0.197 0.225 RESID 179 (F): -1.361 -0.084 -1.073 -1.416 -0.202 -0.750 RESID 180 (T): -0.770 0.010 -0.917 -0.624 -0.209 0.081 RESID 181 (D): -2.682 -0.051 -1.306 -0.159 -1.713 -0.556 RESID 182 (P): ----- -0.003 ----- -0.634 -0.621 ----- RESID 183 (R): -0.690 -0.145 0.374 0.238 0.431 -0.253 RESID 184 (L): -3.851 -0.110 -0.339 -0.659 -0.280 -0.429 RESID 185 (M): 2.334 -0.058 -0.687 -1.250 -0.878 -0.069 RESID 186 (T): -0.944 -0.326 0.718 0.537 -0.149 -0.528 RESID 187 (I): 1.854 -0.482 -1.606 0.440 -0.054 0.118 RESID 188 (M): -0.117 -0.101 -0.915 -0.350 -0.332 1.151 RESID 189 (A): -2.163 -0.193 0.294 0.110 -0.577 0.091 RESID 190 (T): 0.680 -0.152 0.619 0.656 -0.208 0.140 RESID 191 (L): 0.669 -0.033 -1.053 -0.903 0.036 0.588 RESID 192 (M): -0.624 -0.213 -2.313 -0.559 1.761 -0.411 RESID 193 (G): 2.617 ----- -0.218 0.742 ----- -0.498 RESID 194 (V): 1.579 0.322 -1.465 -2.269 2.938 0.383 RESID 195 (D): 4.934 -0.060 -1.780 -2.730 -0.209 0.406 RESID 196 (L): 4.260 0.005 -1.478 -2.249 -0.747 0.746 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 63 Average Difference: 0.368 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 73 Average Difference: 0.156 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 63 Average Difference: 0.358 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.542 ppm Count: 69 Average Difference: 0.418 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 65 Average Difference: 0.370 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 63 Average Difference: 0.177 +/- 0.504 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.650 -0.430 RESID 128 (P): CA 63.320 63.320 63.148 0.172 RESID 128 (P): CB 31.680 31.680 32.381 -0.701 RESID 129 (D): N 119.320 119.320 120.465 -1.145 RESID 129 (D): HA 4.400 4.400 4.761 -0.361 RESID 129 (D): C 176.120 176.120 174.528 1.592 RESID 129 (D): CA 54.050 54.050 54.596 -0.546 RESID 129 (D): CB 40.770 40.770 43.211 -2.441 RESID 129 (D): H 8.310 8.310 8.733 -0.423 RESID 130 (L): N 122.280 122.280 118.534 3.746 RESID 130 (L): HA 4.130 4.130 4.616 -0.486 RESID 130 (L): C 177.280 177.280 176.034 1.246 RESID 130 (L): CA 55.350 55.350 54.265 1.085 RESID 130 (L): CB 41.490 41.490 45.184 -3.694 RESID 130 (L): H 8.080 8.080 7.889 0.191 RESID 131 (G): N 107.830 107.830 108.975 -1.145 RESID 131 (G): C 175.120 175.120 173.092 2.028 RESID 131 (G): CA 45.300 45.300 44.482 0.818 RESID 131 (G): H 8.180 8.180 8.330 -0.150 RESID 132 (L): N 121.080 121.080 116.464 4.616 RESID 132 (L): HA 3.870 3.870 4.487 -0.617 RESID 132 (L): C 178.000 178.000 177.534 0.466 RESID 132 (L): CA 57.180 57.180 53.567 3.613 RESID 132 (L): CB 41.870 41.870 44.533 -2.663 RESID 132 (L): H 8.150 8.150 7.423 0.727 RESID 133 (T): N 111.580 111.580 113.927 -2.347 RESID 133 (T): HA 3.730 3.730 4.009 -0.279 RESID 133 (T): C 176.530 176.530 176.044 0.486 RESID 133 (T): CA 65.940 65.940 65.948 -0.008 RESID 133 (T): CB 68.130 68.130 68.542 -0.412 RESID 133 (T): H 7.970 7.970 8.716 -0.746 RESID 134 (Q): N 119.490 119.490 121.373 -1.883 RESID 134 (Q): HA 3.990 3.990 3.902 0.088 RESID 134 (Q): C 178.190 178.190 178.244 -0.054 RESID 134 (Q): CA 57.930 57.930 58.751 -0.821 RESID 134 (Q): CB 27.850 27.850 27.896 -0.046 RESID 134 (Q): H 7.890 7.890 8.328 -0.438 RESID 135 (L): N 120.170 120.170 119.211 0.959 RESID 135 (L): HA 3.820 3.820 3.920 -0.100 RESID 135 (L): C 177.810 177.810 178.887 -1.077 RESID 135 (L): CA 57.470 57.470 57.377 0.093 RESID 135 (L): CB 41.640 41.640 41.693 -0.053 RESID 135 (L): H 7.600 7.600 7.306 0.294 RESID 136 (F): N 111.950 111.950 113.795 -1.845 RESID 136 (F): HA 4.380 4.380 4.477 -0.097 RESID 136 (F): C 174.990 174.990 177.411 -2.421 RESID 136 (F): CA 58.450 58.450 57.712 0.738 RESID 136 (F): CB 38.570 38.570 37.553 1.017 RESID 136 (F): H 7.410 7.410 6.725 0.685 RESID 137 (A): N 120.230 120.230 122.059 -1.829 RESID 137 (A): HA 4.130 4.130 4.105 0.025 RESID 137 (A): C 177.090 177.090 177.964 -0.874 RESID 137 (A): CA 52.580 52.580 53.438 -0.858 RESID 137 (A): CB 18.660 18.660 18.990 -0.330 RESID 137 (A): H 7.330 7.330 8.414 -1.084 RESID 138 (D): N 119.830 119.830 120.827 -0.997 RESID 138 (D): HA 4.510 4.510 4.659 -0.149 RESID 138 (D): C 176.370 176.370 174.963 1.407 RESID 138 (D): CA 51.960 51.960 52.715 -0.756 RESID 138 (D): CB 41.990 41.990 41.677 0.313 RESID 138 (D): H 6.980 6.980 7.640 -0.660 RESID 139 (P): HA 4.260 4.260 4.366 -0.106 RESID 139 (P): CA 64.350 64.350 62.712 1.638 RESID 139 (P): CB 31.760 31.760 32.428 -0.669 RESID 140 (N): N 116.840 116.840 117.362 -0.522 RESID 140 (N): HA 4.840 4.840 4.477 0.363 RESID 140 (N): C 173.840 173.840 175.322 -1.482 RESID 140 (N): CA 52.380 52.380 54.205 -1.825 RESID 140 (N): CB 38.330 38.330 36.945 1.385 RESID 140 (N): H 8.670 8.670 8.683 -0.013 RESID 141 (L): N 120.290 120.290 120.418 -0.128 RESID 141 (L): HA 3.790 3.790 4.542 -0.752 RESID 141 (L): C 177.120 177.120 177.498 -0.378 RESID 141 (L): CA 59.280 59.280 55.564 3.716 RESID 141 (L): CB 42.980 42.980 43.157 -0.177 RESID 141 (L): H 7.200 7.200 8.378 -1.178 RESID 142 (I): N 115.290 115.290 120.293 -5.003 RESID 142 (I): HA 3.480 3.480 3.723 -0.243 RESID 142 (I): C 177.990 177.990 177.516 0.474 RESID 142 (I): CA 62.690 62.690 65.395 -2.705 RESID 142 (I): CB 34.620 34.620 37.639 -3.019 RESID 142 (I): H 7.940 7.940 8.312 -0.372 RESID 143 (E): N 119.600 119.600 119.020 0.580 RESID 143 (E): HA 3.700 3.700 3.996 -0.296 RESID 143 (E): C 179.170 179.170 178.727 0.443 RESID 143 (E): CA 59.360 59.360 60.094 -0.734 RESID 143 (E): CB 28.520 28.520 29.224 -0.704 RESID 143 (E): H 7.970 7.970 8.544 -0.574 RESID 144 (N): N 117.170 117.170 117.835 -0.665 RESID 144 (N): HA 4.270 4.270 4.450 -0.180 RESID 144 (N): C 179.120 179.120 177.795 1.325 RESID 144 (N): CA 55.490 55.490 55.640 -0.150 RESID 144 (N): CB 36.550 36.550 37.801 -1.251 RESID 144 (N): H 8.450 8.450 8.369 0.081 RESID 145 (L): N 121.060 121.060 119.091 1.969 RESID 145 (L): HA 4.020 4.020 4.021 -0.001 RESID 145 (L): C 180.260 180.260 178.133 2.127 RESID 145 (L): CA 56.620 56.620 57.057 -0.437 RESID 145 (L): CB 41.780 41.780 41.523 0.257 RESID 145 (L): H 7.990 7.990 7.545 0.445 RESID 146 (K): N 118.960 118.960 117.351 1.609 RESID 146 (K): HA 3.610 3.610 3.966 -0.356 RESID 146 (K): C 177.390 177.390 178.099 -0.709 RESID 146 (K): CA 59.640 59.640 59.110 0.530 RESID 146 (K): CB 32.450 32.450 32.369 0.081 RESID 146 (K): H 8.250 8.250 7.825 0.425 RESID 147 (K): N 114.720 114.720 116.498 -1.778 RESID 147 (K): HA 4.110 4.110 4.216 -0.106 RESID 147 (K): C 175.880 175.880 178.337 -2.457 RESID 147 (K): CA 56.210 56.210 58.106 -1.896 RESID 147 (K): CB 33.000 33.000 32.698 0.302 RESID 147 (K): H 7.130 7.130 7.630 -0.500 RESID 148 (N): N 122.180 122.180 115.397 6.783 RESID 148 (N): HA 4.740 4.740 4.917 -0.177 RESID 148 (N): C 174.000 174.000 173.515 0.485 RESID 148 (N): CA 50.970 50.970 52.712 -1.742 RESID 148 (N): CB 38.670 38.670 38.983 -0.313 RESID 148 (N): H 6.930 6.930 7.884 -0.954 RESID 149 (P): HA 4.300 4.300 4.698 -0.398 RESID 149 (P): CA 64.610 64.610 62.000 2.610 RESID 149 (P): CB 32.000 32.000 34.163 -2.163 RESID 150 (K): N 116.060 116.060 121.120 -5.060 RESID 150 (K): HA 4.070 4.070 3.961 0.109 RESID 150 (K): C 178.240 178.240 178.275 -0.035 RESID 150 (K): CA 57.950 57.950 59.523 -1.573 RESID 150 (K): CB 32.590 32.590 31.843 0.747 RESID 150 (K): H 8.520 8.520 8.820 -0.300 RESID 151 (T): N 105.190 105.190 110.799 -5.609 RESID 151 (T): HA 4.390 4.390 4.074 0.316 RESID 151 (T): C 176.090 176.090 176.123 -0.033 RESID 151 (T): CA 61.400 61.400 64.929 -3.529 RESID 151 (T): CB 69.440 69.440 67.619 1.821 RESID 151 (T): H 7.490 7.490 8.229 -0.739 RESID 152 (S): N 119.700 119.700 116.923 2.777 RESID 152 (S): HA 3.770 3.770 4.161 -0.391 RESID 152 (S): C 177.470 177.470 176.126 1.344 RESID 152 (S): CA 62.450 62.450 61.485 0.965 RESID 152 (S): CB 62.520 62.520 62.626 -0.106 RESID 152 (S): H 8.190 8.190 7.986 0.204 RESID 153 (E): N 119.870 119.870 122.695 -2.825 RESID 153 (E): HA 3.890 3.890 3.969 -0.079 RESID 153 (E): C 180.040 180.040 178.742 1.298 RESID 153 (E): CA 58.700 58.700 59.346 -0.645 RESID 153 (E): CB 28.590 28.590 29.446 -0.856 RESID 153 (E): H 8.350 8.350 7.871 0.479 RESID 154 (M): N 119.430 119.430 117.062 2.368 RESID 154 (M): HA 4.040 4.040 4.169 -0.129 RESID 154 (M): C 177.110 177.110 178.082 -0.972 RESID 154 (M): CA 58.510 58.510 58.685 -0.175 RESID 154 (M): CB 31.430 31.430 32.744 -1.314 RESID 154 (M): H 7.850 7.850 7.569 0.281 RESID 155 (M): N 112.640 112.640 114.161 -1.521 RESID 155 (M): HA 4.340 4.340 4.256 0.084 RESID 155 (M): C 175.530 175.530 177.822 -2.292 RESID 155 (M): CA 53.790 53.790 57.181 -3.391 RESID 155 (M): CB 30.380 30.380 32.067 -1.687 RESID 155 (M): H 7.200 7.200 7.361 -0.161 RESID 156 (K): N 117.050 117.050 116.674 0.376 RESID 156 (K): HA 3.960 3.960 4.275 -0.315 RESID 156 (K): C 176.120 176.120 177.149 -1.029 RESID 156 (K): CA 57.090 57.090 57.290 -0.200 RESID 156 (K): CB 31.960 31.960 32.985 -1.025 RESID 156 (K): H 7.130 7.130 7.647 -0.517 RESID 157 (D): N 119.810 119.810 118.661 1.149 RESID 157 (D): HA 4.860 4.860 4.978 -0.118 RESID 157 (D): C 174.890 174.890 174.545 0.345 RESID 157 (D): CA 50.520 50.520 54.475 -3.955 RESID 157 (D): CB 41.010 41.010 40.753 0.257 RESID 157 (D): H 7.340 7.340 7.740 -0.400 RESID 158 (P): HA 4.130 4.130 4.462 -0.332 RESID 158 (P): CA 64.270 64.270 62.983 1.287 RESID 158 (P): CB 31.770 31.770 32.371 -0.601 RESID 159 (Q): N 117.760 117.760 120.299 -2.539 RESID 159 (Q): HA 4.000 4.000 4.044 -0.044 RESID 159 (Q): C 178.740 178.740 177.934 0.806 RESID 159 (Q): CA 58.220 58.220 58.016 0.204 RESID 159 (Q): CB 27.870 27.870 28.095 -0.225 RESID 159 (Q): H 8.150 8.150 8.766 -0.616 RESID 160 (L): N 123.300 123.300 120.157 3.143 RESID 160 (L): HA 3.970 3.970 4.024 -0.054 RESID 160 (L): C 177.980 177.980 178.216 -0.236 RESID 160 (L): CA 57.050 57.050 57.351 -0.301 RESID 160 (L): CB 40.760 40.760 41.638 -0.878 RESID 160 (L): H 7.110 7.110 7.996 -0.886 RESID 161 (V): N 118.390 118.390 119.455 -1.065 RESID 161 (V): HA 3.110 3.110 3.570 -0.460 RESID 161 (V): C 176.840 176.840 177.965 -1.125 RESID 161 (V): CA 67.700 67.700 66.218 1.482 RESID 161 (V): CB 31.260 31.260 30.396 0.864 RESID 161 (V): H 7.430 7.430 7.431 -0.001 RESID 162 (A): N 117.600 117.600 121.849 -4.249 RESID 162 (A): HA 3.810 3.810 3.940 -0.130 RESID 162 (A): C 180.620 180.620 179.745 0.875 RESID 162 (A): CA 54.720 54.720 55.383 -0.663 RESID 162 (A): CB 17.490 17.490 18.194 -0.704 RESID 162 (A): H 7.500 7.500 7.810 -0.310 RESID 163 (K): N 119.880 119.880 118.453 1.427 RESID 163 (K): HA 3.570 3.570 3.984 -0.414 RESID 163 (K): C 177.800 177.800 179.181 -1.381 RESID 163 (K): CA 58.880 58.880 58.916 -0.036 RESID 163 (K): CB 31.610 31.610 32.014 -0.404 RESID 163 (K): H 7.350 7.350 7.420 -0.070 RESID 164 (L): N 118.020 118.020 120.197 -2.177 RESID 164 (L): HA 3.670 3.670 3.996 -0.326 RESID 164 (L): C 179.380 179.380 179.022 0.358 RESID 164 (L): CA 57.340 57.340 57.929 -0.589 RESID 164 (L): CB 41.660 41.660 41.766 -0.106 RESID 164 (L): H 7.660 7.660 8.240 -0.580 RESID 165 (I): N 118.070 118.070 118.212 -0.142 RESID 165 (I): HA 3.510 3.510 3.626 -0.116 RESID 165 (I): C 179.570 179.570 178.159 1.411 RESID 165 (I): CA 64.450 64.450 65.435 -0.985 RESID 165 (I): CB 37.310 37.310 37.488 -0.178 RESID 165 (I): H 8.030 8.030 8.138 -0.108 RESID 166 (G): N 107.970 107.970 107.858 0.112 RESID 166 (G): C 176.470 176.470 175.667 0.803 RESID 166 (G): CA 46.410 46.410 46.982 -0.572 RESID 166 (G): H 7.590 7.590 7.641 -0.051 RESID 167 (Y): N 121.270 121.270 122.317 -1.047 RESID 167 (Y): HA 4.190 4.190 4.206 -0.016 RESID 167 (Y): C 176.470 176.470 176.219 0.251 RESID 167 (Y): CA 57.130 57.130 60.470 -3.340 RESID 167 (Y): CB 35.950 35.950 38.274 -2.324 RESID 167 (Y): H 7.350 7.350 7.732 -0.382 RESID 168 (K): N 116.520 116.520 116.403 0.117 RESID 168 (K): HA 3.820 3.820 4.005 -0.185 RESID 168 (K): C 177.810 177.810 177.974 -0.164 RESID 168 (K): CA 59.390 59.390 58.671 0.719 RESID 168 (K): CB 31.580 31.580 32.607 -1.027 RESID 168 (K): H 7.460 7.460 8.255 -0.795 RESID 169 (Q): N 113.750 113.750 115.822 -2.072 RESID 169 (Q): HA 4.220 4.220 4.159 0.061 RESID 169 (Q): C 175.840 175.840 177.456 -1.616 RESID 169 (Q): CA 56.230 56.230 58.054 -1.824 RESID 169 (Q): CB 29.290 29.290 29.319 -0.028 RESID 169 (Q): H 7.220 7.220 7.728 -0.508 RESID 170 (N): N 114.130 114.130 116.271 -2.141 RESID 170 (N): HA 5.050 5.050 4.942 0.108 RESID 170 (N): C 172.200 172.200 173.628 -1.428 RESID 170 (N): CA 50.780 50.780 53.434 -2.654 RESID 170 (N): CB 38.380 38.380 39.509 -1.129 RESID 170 (N): H 7.580 7.580 7.674 -0.094 RESID 171 (P): HA 4.130 4.130 4.688 -0.558 RESID 171 (P): CA 64.800 64.800 62.094 2.706 RESID 171 (P): CB 31.360 31.360 31.927 -0.567 RESID 172 (Q): N 115.570 115.570 122.927 -7.357 RESID 172 (Q): HA 3.770 3.770 3.772 -0.002 RESID 172 (Q): C 177.360 177.360 177.641 -0.281 RESID 172 (Q): CA 57.950 57.950 58.183 -0.233 RESID 172 (Q): CB 27.050 27.050 27.902 -0.853 RESID 172 (Q): H 8.160 8.160 8.682 -0.522 RESID 173 (A): N 121.420 121.420 121.642 -0.222 RESID 173 (A): HA 4.050 4.050 4.168 -0.118 RESID 173 (A): C 178.090 178.090 179.455 -1.365 RESID 173 (A): CA 53.490 53.490 54.321 -0.831 RESID 173 (A): CB 18.450 18.450 17.637 0.813 RESID 173 (A): H 7.470 7.470 8.265 -0.795 RESID 174 (I): N 118.050 118.050 118.645 -0.595 RESID 174 (I): HA 3.180 3.180 3.870 -0.690 RESID 174 (I): C 176.250 176.250 177.874 -1.624 RESID 174 (I): CA 64.030 64.030 64.041 -0.011 RESID 174 (I): CB 37.280 37.280 37.080 0.201 RESID 174 (I): H 7.150 7.150 7.359 -0.209 RESID 175 (G): N 105.390 105.390 106.911 -1.521 RESID 175 (G): C 174.220 174.220 176.224 -2.004 RESID 175 (G): CA 46.700 46.700 47.114 -0.414 RESID 175 (G): H 7.550 7.550 7.813 -0.263 RESID 176 (Q): N 116.230 116.230 118.406 -2.176 RESID 176 (Q): HA 4.210 4.210 4.725 -0.515 RESID 176 (Q): C 178.120 178.120 178.235 -0.115 RESID 176 (Q): CA 57.320 57.320 58.072 -0.752 RESID 176 (Q): CB 28.630 28.630 28.922 -0.292 RESID 176 (Q): H 7.390 7.390 8.018 -0.628 RESID 177 (D): N 120.000 120.000 121.135 -1.135 RESID 177 (D): HA 4.420 4.420 4.679 -0.259 RESID 177 (D): C 177.950 177.950 178.427 -0.477 RESID 177 (D): CA 55.840 55.840 56.025 -0.185 RESID 177 (D): CB 40.310 40.310 40.926 -0.616 RESID 177 (D): H 7.870 7.870 7.896 -0.026 RESID 178 (L): N 120.010 120.010 120.318 -0.308 RESID 178 (L): HA 3.650 3.650 3.976 -0.326 RESID 178 (L): C 175.810 175.810 178.270 -2.460 RESID 178 (L): CA 57.620 57.620 57.778 -0.158 RESID 178 (L): CB 41.880 41.880 41.656 0.224 RESID 178 (L): H 7.860 7.860 7.579 0.281 RESID 179 (F): N 110.580 110.580 113.666 -3.086 RESID 179 (F): HA 4.230 4.230 4.313 -0.083 RESID 179 (F): C 176.370 176.370 178.129 -1.759 RESID 179 (F): CA 58.730 58.730 60.580 -1.849 RESID 179 (F): CB 38.720 38.720 38.894 -0.174 RESID 179 (F): H 7.210 7.210 7.768 -0.558 RESID 180 (T): N 108.190 108.190 110.324 -2.134 RESID 180 (T): HA 4.300 4.300 4.292 0.008 RESID 180 (T): C 174.400 174.400 175.393 -0.993 RESID 180 (T): CA 62.020 62.020 62.621 -0.601 RESID 180 (T): CB 69.730 69.730 70.029 -0.299 RESID 180 (T): H 7.550 7.550 7.598 -0.048 RESID 181 (D): N 120.060 120.060 123.214 -3.154 RESID 181 (D): HA 5.020 5.020 5.098 -0.078 RESID 181 (D): C 174.120 174.120 175.406 -1.286 RESID 181 (D): CA 50.560 50.560 50.894 -0.334 RESID 181 (D): CB 41.190 41.190 43.094 -1.904 RESID 181 (D): H 7.480 7.480 8.074 -0.594 RESID 182 (P): HA 4.320 4.320 4.354 -0.034 RESID 182 (P): CA 64.280 64.280 64.833 -0.553 RESID 182 (P): CB 31.980 31.980 32.680 -0.700 RESID 183 (R): N 117.660 117.660 118.404 -0.744 RESID 183 (R): HA 3.960 3.960 4.111 -0.151 RESID 183 (R): C 179.030 179.030 178.662 0.368 RESID 183 (R): CA 59.000 59.000 58.788 0.212 RESID 183 (R): CB 29.750 29.750 29.367 0.383 RESID 183 (R): H 7.920 7.920 8.027 -0.107 RESID 184 (L): N 115.670 115.670 119.452 -3.782 RESID 184 (L): HA 3.850 3.850 3.971 -0.121 RESID 184 (L): C 178.770 178.770 179.081 -0.311 RESID 184 (L): CA 57.110 57.110 57.705 -0.595 RESID 184 (L): CB 41.310 41.310 41.612 -0.302 RESID 184 (L): H 7.750 7.750 8.210 -0.460 RESID 185 (M): N 118.570 118.570 116.342 2.228 RESID 185 (M): HA 4.060 4.060 4.134 -0.074 RESID 185 (M): C 177.540 177.540 178.198 -0.658 RESID 185 (M): CA 58.090 58.090 59.252 -1.162 RESID 185 (M): CB 31.270 31.270 32.284 -1.014 RESID 185 (M): H 7.590 7.590 7.690 -0.100 RESID 186 (T): N 116.390 116.390 117.854 -1.464 RESID 186 (T): HA 3.680 3.680 3.953 -0.273 RESID 186 (T): C 177.440 177.440 176.586 0.854 RESID 186 (T): CA 66.940 66.940 66.619 0.321 RESID 186 (T): CB 68.030 68.030 68.440 -0.410 RESID 186 (T): H 7.180 7.180 7.766 -0.586 RESID 187 (I): N 123.840 123.840 122.199 1.641 RESID 187 (I): HA 3.290 3.290 3.757 -0.467 RESID 187 (I): C 176.660 176.660 178.196 -1.536 RESID 187 (I): CA 65.850 65.850 65.549 0.301 RESID 187 (I): CB 37.640 37.640 37.886 -0.246 RESID 187 (I): H 8.010 8.010 7.819 0.191 RESID 188 (M): N 118.210 118.210 118.286 -0.076 RESID 188 (M): HA 3.910 3.910 3.993 -0.083 RESID 188 (M): C 177.540 177.540 178.449 -0.909 RESID 188 (M): CA 58.530 58.530 58.857 -0.327 RESID 188 (M): CB 31.200 31.200 31.478 -0.278 RESID 188 (M): H 8.560 8.560 7.432 1.128 RESID 189 (A): N 119.850 119.850 122.030 -2.180 RESID 189 (A): HA 3.730 3.730 4.026 -0.296 RESID 189 (A): C 179.550 179.550 179.486 0.064 RESID 189 (A): CA 55.470 55.470 55.118 0.352 RESID 189 (A): CB 17.640 17.640 18.460 -0.821 RESID 189 (A): H 8.210 8.210 8.052 0.158 RESID 190 (T): N 114.570 114.570 113.785 0.785 RESID 190 (T): HA 3.790 3.790 3.970 -0.180 RESID 190 (T): C 177.640 177.640 176.748 0.892 RESID 190 (T): CA 66.690 66.690 66.159 0.531 RESID 190 (T): CB 68.310 68.310 68.559 -0.249 RESID 190 (T): H 7.740 7.740 7.640 0.100 RESID 191 (L): N 122.410 122.410 121.935 0.475 RESID 191 (L): HA 3.930 3.930 3.942 -0.012 RESID 191 (L): C 178.470 178.470 179.532 -1.062 RESID 191 (L): CA 57.120 57.120 58.147 -1.027 RESID 191 (L): CB 41.830 41.830 41.726 0.104 RESID 191 (L): H 8.180 8.180 7.652 0.528 RESID 192 (M): N 115.320 115.320 117.149 -1.829 RESID 192 (M): HA 4.090 4.090 4.304 -0.214 RESID 192 (M): C 176.090 176.090 178.287 -2.197 RESID 192 (M): CA 56.390 56.390 57.428 -1.038 RESID 192 (M): CB 33.770 33.770 31.874 1.896 RESID 192 (M): H 7.880 7.880 8.431 -0.551 RESID 193 (G): N 107.490 107.490 105.074 2.416 RESID 193 (G): C 174.390 174.390 174.841 -0.451 RESID 193 (G): CA 45.880 45.880 44.967 0.913 RESID 193 (G): H 7.580 7.580 8.178 -0.598 RESID 194 (V): N 118.520 118.520 116.524 1.996 RESID 194 (V): HA 3.940 3.940 3.626 0.314 RESID 194 (V): C 174.760 174.760 174.781 -0.021 RESID 194 (V): CA 61.510 61.510 63.411 -1.901 RESID 194 (V): CB 32.670 32.670 30.099 2.571 RESID 194 (V): H 7.840 7.840 7.344 0.496 RESID 195 (D): N 124.550 124.550 117.494 7.056 RESID 195 (D): HA 4.430 4.430 4.284 0.146 RESID 195 (D): C 175.140 175.140 176.029 -0.889 RESID 195 (D): CA 53.760 53.760 55.620 -1.860 RESID 195 (D): CB 40.920 40.920 39.486 1.435 RESID 195 (D): H 8.400 8.400 8.000 0.400 RESID 196 (L): N 123.930 123.930 119.437 4.493 RESID 196 (L): HA 4.200 4.200 4.230 -0.030 RESID 196 (L): C 175.950 175.950 177.085 -1.135 RESID 196 (L): CA 54.380 54.380 55.260 -0.880 RESID 196 (L): CB 41.610 41.610 42.768 -1.158 RESID 196 (L): H 8.160 8.160 7.751 0.409 N HA C CA CB H RESID 129 (D): -1.145 -0.361 1.592 -0.546 -2.441 -0.423 RESID 130 (L): 3.746 -0.486 1.246 1.085 -3.694 0.191 RESID 131 (G): -1.145 ----- 2.028 0.818 ----- -0.150 RESID 132 (L): 4.616 -0.617 0.466 3.613 -2.663 0.727 RESID 133 (T): -2.347 -0.279 0.486 -0.008 -0.412 -0.746 RESID 134 (Q): -1.883 0.088 -0.054 -0.821 -0.046 -0.438 RESID 135 (L): 0.959 -0.100 -1.077 0.093 -0.053 0.294 RESID 136 (F): -1.845 -0.097 -2.421 0.738 1.017 0.685 RESID 137 (A): -1.829 0.025 -0.874 -0.858 -0.330 -1.084 RESID 138 (D): -0.997 -0.149 1.407 -0.756 0.313 -0.660 RESID 139 (P): ----- -0.106 ----- 1.638 -0.669 ----- RESID 140 (N): -0.522 0.363 -1.482 -1.825 1.385 -0.013 RESID 141 (L): -0.128 -0.752 -0.378 3.716 -0.177 -1.178 RESID 142 (I): -5.003 -0.243 0.474 -2.705 -3.019 -0.372 RESID 143 (E): 0.580 -0.296 0.443 -0.734 -0.704 -0.574 RESID 144 (N): -0.665 -0.180 1.325 -0.150 -1.251 0.081 RESID 145 (L): 1.969 -0.001 2.127 -0.437 0.257 0.445 RESID 146 (K): 1.609 -0.356 -0.709 0.530 0.081 0.425 RESID 147 (K): -1.778 -0.106 -2.457 -1.896 0.302 -0.500 RESID 148 (N): 6.783 -0.177 0.485 -1.742 -0.313 -0.954 RESID 149 (P): ----- -0.398 ----- 2.610 -2.163 ----- RESID 150 (K): -5.060 0.109 -0.035 -1.573 0.747 -0.300 RESID 151 (T): -5.609 0.316 -0.033 -3.529 1.821 -0.739 RESID 152 (S): 2.777 -0.391 1.344 0.965 -0.106 0.204 RESID 153 (E): -2.825 -0.079 1.298 -0.645 -0.856 0.479 RESID 154 (M): 2.368 -0.129 -0.972 -0.175 -1.314 0.281 RESID 155 (M): -1.521 0.084 -2.292 -3.391 -1.687 -0.161 RESID 156 (K): 0.376 -0.315 -1.029 -0.200 -1.025 -0.517 RESID 157 (D): 1.149 -0.118 0.345 -3.955 0.257 -0.400 RESID 158 (P): ----- -0.332 ----- 1.287 -0.601 ----- RESID 159 (Q): -2.539 -0.044 0.806 0.204 -0.225 -0.616 RESID 160 (L): 3.143 -0.054 -0.236 -0.301 -0.878 -0.886 RESID 161 (V): -1.065 -0.460 -1.125 1.482 0.864 -0.001 RESID 162 (A): -4.249 -0.130 0.875 -0.663 -0.704 -0.310 RESID 163 (K): 1.427 -0.414 -1.381 -0.036 -0.404 -0.070 RESID 164 (L): -2.177 -0.326 0.358 -0.589 -0.106 -0.580 RESID 165 (I): -0.142 -0.116 1.411 -0.985 -0.178 -0.108 RESID 166 (G): 0.112 ----- 0.803 -0.572 ----- -0.051 RESID 167 (Y): -1.047 -0.016 0.251 -3.340 -2.324 -0.382 RESID 168 (K): 0.117 -0.185 -0.164 0.719 -1.027 -0.795 RESID 169 (Q): -2.072 0.061 -1.616 -1.824 -0.028 -0.508 RESID 170 (N): -2.141 0.108 -1.428 -2.654 -1.129 -0.094 RESID 171 (P): ----- -0.558 ----- 2.706 -0.567 ----- RESID 172 (Q): -7.357 -0.002 -0.281 -0.233 -0.853 -0.522 RESID 173 (A): -0.222 -0.118 -1.365 -0.831 0.813 -0.795 RESID 174 (I): -0.595 -0.690 -1.624 -0.011 0.201 -0.209 RESID 175 (G): -1.521 ----- -2.004 -0.414 ----- -0.263 RESID 176 (Q): -2.176 -0.515 -0.115 -0.752 -0.292 -0.628 RESID 177 (D): -1.135 -0.259 -0.477 -0.185 -0.616 -0.026 RESID 178 (L): -0.308 -0.326 -2.460 -0.158 0.224 0.281 RESID 179 (F): -3.086 -0.083 -1.759 -1.849 -0.174 -0.558 RESID 180 (T): -2.134 0.008 -0.993 -0.601 -0.299 -0.048 RESID 181 (D): -3.154 -0.078 -1.286 -0.334 -1.904 -0.594 RESID 182 (P): ----- -0.034 ----- -0.553 -0.700 ----- RESID 183 (R): -0.744 -0.151 0.368 0.212 0.383 -0.107 RESID 184 (L): -3.782 -0.121 -0.311 -0.595 -0.302 -0.460 RESID 185 (M): 2.228 -0.074 -0.658 -1.162 -1.014 -0.100 RESID 186 (T): -1.464 -0.273 0.854 0.321 -0.410 -0.586 RESID 187 (I): 1.641 -0.467 -1.536 0.301 -0.246 0.191 RESID 188 (M): -0.076 -0.083 -0.909 -0.327 -0.278 1.128 RESID 189 (A): -2.180 -0.296 0.064 0.352 -0.821 0.158 RESID 190 (T): 0.785 -0.180 0.892 0.531 -0.249 0.100 RESID 191 (L): 0.475 -0.012 -1.062 -1.027 0.104 0.528 RESID 192 (M): -1.829 -0.214 -2.197 -1.038 1.896 -0.551 RESID 193 (G): 2.416 ----- -0.451 0.913 ----- -0.598 RESID 194 (V): 1.996 0.314 -0.021 -1.901 2.571 0.496 RESID 195 (D): 7.056 0.146 -0.889 -1.860 1.435 0.400 RESID 196 (L): 4.493 -0.030 -1.135 -0.880 -1.158 0.409 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 63 Average Difference: 0.455 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 73 Average Difference: 0.169 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 63 Average Difference: 0.310 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.510 ppm Count: 69 Average Difference: 0.386 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 65 Average Difference: 0.407 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: 0.193 +/- 0.482 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.412 -0.192 RESID 128 (P): CA 63.320 63.320 63.413 -0.093 RESID 128 (P): CB 31.680 31.680 32.032 -0.352 RESID 129 (D): N 119.320 119.320 119.396 -0.076 RESID 129 (D): HA 4.400 4.400 4.391 0.009 RESID 129 (D): C 176.120 176.120 174.807 1.313 RESID 129 (D): CA 54.050 54.050 54.718 -0.668 RESID 129 (D): CB 40.770 40.770 40.620 0.150 RESID 129 (D): H 8.310 8.310 8.510 -0.200 RESID 130 (L): N 122.280 122.280 121.621 0.659 RESID 130 (L): HA 4.130 4.130 4.494 -0.364 RESID 130 (L): C 177.280 177.280 176.661 0.619 RESID 130 (L): CA 55.350 55.350 54.019 1.331 RESID 130 (L): CB 41.490 41.490 44.998 -3.508 RESID 130 (L): H 8.080 8.080 7.846 0.234 RESID 131 (G): N 107.830 107.830 107.898 -0.068 RESID 131 (G): C 175.120 175.120 172.933 2.187 RESID 131 (G): CA 45.300 45.300 45.698 -0.398 RESID 131 (G): H 8.180 8.180 8.248 -0.068 RESID 132 (L): N 121.080 121.080 118.643 2.437 RESID 132 (L): HA 3.870 3.870 4.467 -0.597 RESID 132 (L): C 178.000 178.000 177.991 0.009 RESID 132 (L): CA 57.180 57.180 53.648 3.532 RESID 132 (L): CB 41.870 41.870 44.984 -3.114 RESID 132 (L): H 8.150 8.150 7.698 0.452 RESID 133 (T): N 111.580 111.580 113.868 -2.288 RESID 133 (T): HA 3.730 3.730 4.013 -0.283 RESID 133 (T): C 176.530 176.530 176.152 0.378 RESID 133 (T): CA 65.940 65.940 66.124 -0.184 RESID 133 (T): CB 68.130 68.130 68.701 -0.571 RESID 133 (T): H 7.970 7.970 8.693 -0.723 RESID 134 (Q): N 119.490 119.490 121.271 -1.781 RESID 134 (Q): HA 3.990 3.990 3.980 0.010 RESID 134 (Q): C 178.190 178.190 178.524 -0.334 RESID 134 (Q): CA 57.930 57.930 58.550 -0.620 RESID 134 (Q): CB 27.850 27.850 27.881 -0.031 RESID 134 (Q): H 7.890 7.890 8.346 -0.456 RESID 135 (L): N 120.170 120.170 118.375 1.795 RESID 135 (L): HA 3.820 3.820 3.916 -0.096 RESID 135 (L): C 177.810 177.810 178.745 -0.935 RESID 135 (L): CA 57.470 57.470 57.173 0.297 RESID 135 (L): CB 41.640 41.640 41.844 -0.204 RESID 135 (L): H 7.600 7.600 7.346 0.254 RESID 136 (F): N 111.950 111.950 113.770 -1.820 RESID 136 (F): HA 4.380 4.380 4.514 -0.134 RESID 136 (F): C 174.990 174.990 177.488 -2.498 RESID 136 (F): CA 58.450 58.450 57.822 0.628 RESID 136 (F): CB 38.570 38.570 37.741 0.829 RESID 136 (F): H 7.410 7.410 6.579 0.831 RESID 137 (A): N 120.230 120.230 122.849 -2.619 RESID 137 (A): HA 4.130 4.130 4.050 0.080 RESID 137 (A): C 177.090 177.090 177.695 -0.605 RESID 137 (A): CA 52.580 52.580 53.480 -0.899 RESID 137 (A): CB 18.660 18.660 18.716 -0.056 RESID 137 (A): H 7.330 7.330 8.702 -1.372 RESID 138 (D): N 119.830 119.830 120.302 -0.472 RESID 138 (D): HA 4.510 4.510 4.544 -0.034 RESID 138 (D): C 176.370 176.370 174.586 1.784 RESID 138 (D): CA 51.960 51.960 53.407 -1.446 RESID 138 (D): CB 41.990 41.990 41.485 0.505 RESID 138 (D): H 6.980 6.980 7.650 -0.670 RESID 139 (P): HA 4.260 4.260 4.373 -0.113 RESID 139 (P): CA 64.350 64.350 63.603 0.747 RESID 139 (P): CB 31.760 31.760 30.877 0.883 RESID 140 (N): N 116.840 116.840 119.994 -3.154 RESID 140 (N): HA 4.840 4.840 4.374 0.466 RESID 140 (N): C 173.840 173.840 174.572 -0.732 RESID 140 (N): CA 52.380 52.380 53.830 -1.450 RESID 140 (N): CB 38.330 38.330 37.250 1.080 RESID 140 (N): H 8.670 8.670 8.611 0.059 RESID 141 (L): N 120.290 120.290 120.279 0.011 RESID 141 (L): HA 3.790 3.790 4.650 -0.860 RESID 141 (L): C 177.120 177.120 177.350 -0.230 RESID 141 (L): CA 59.280 59.280 55.934 3.346 RESID 141 (L): CB 42.980 42.980 42.895 0.085 RESID 141 (L): H 7.200 7.200 8.494 -1.294 RESID 142 (I): N 115.290 115.290 120.726 -5.436 RESID 142 (I): HA 3.480 3.480 3.656 -0.176 RESID 142 (I): C 177.990 177.990 177.458 0.532 RESID 142 (I): CA 62.690 62.690 65.235 -2.545 RESID 142 (I): CB 34.620 34.620 37.705 -3.085 RESID 142 (I): H 7.940 7.940 8.417 -0.477 RESID 143 (E): N 119.600 119.600 118.836 0.764 RESID 143 (E): HA 3.700 3.700 4.033 -0.333 RESID 143 (E): C 179.170 179.170 179.114 0.056 RESID 143 (E): CA 59.360 59.360 60.006 -0.646 RESID 143 (E): CB 28.520 28.520 29.205 -0.685 RESID 143 (E): H 7.970 7.970 8.533 -0.563 RESID 144 (N): N 117.170 117.170 118.655 -1.485 RESID 144 (N): HA 4.270 4.270 4.466 -0.196 RESID 144 (N): C 179.120 179.120 177.501 1.619 RESID 144 (N): CA 55.490 55.490 55.545 -0.055 RESID 144 (N): CB 36.550 36.550 37.816 -1.266 RESID 144 (N): H 8.450 8.450 8.419 0.031 RESID 145 (L): N 121.060 121.060 118.972 2.088 RESID 145 (L): HA 4.020 4.020 4.030 -0.010 RESID 145 (L): C 180.260 180.260 178.189 2.071 RESID 145 (L): CA 56.620 56.620 57.083 -0.463 RESID 145 (L): CB 41.780 41.780 41.490 0.290 RESID 145 (L): H 7.990 7.990 7.699 0.291 RESID 146 (K): N 118.960 118.960 118.032 0.928 RESID 146 (K): HA 3.610 3.610 3.933 -0.323 RESID 146 (K): C 177.390 177.390 179.118 -1.728 RESID 146 (K): CA 59.640 59.640 59.682 -0.042 RESID 146 (K): CB 32.450 32.450 32.236 0.214 RESID 146 (K): H 8.250 8.250 7.881 0.369 RESID 147 (K): N 114.720 114.720 117.869 -3.149 RESID 147 (K): HA 4.110 4.110 4.168 -0.058 RESID 147 (K): C 175.880 175.880 178.506 -2.626 RESID 147 (K): CA 56.210 56.210 58.596 -2.386 RESID 147 (K): CB 33.000 33.000 32.524 0.476 RESID 147 (K): H 7.130 7.130 7.637 -0.507 RESID 148 (N): N 122.180 122.180 115.439 6.741 RESID 148 (N): HA 4.740 4.740 4.916 -0.176 RESID 148 (N): C 174.000 174.000 173.516 0.484 RESID 148 (N): CA 50.970 50.970 52.704 -1.734 RESID 148 (N): CB 38.670 38.670 38.961 -0.291 RESID 148 (N): H 6.930 6.930 7.885 -0.955 RESID 149 (P): HA 4.300 4.300 4.744 -0.444 RESID 149 (P): CA 64.610 64.610 61.815 2.795 RESID 149 (P): CB 32.000 32.000 34.470 -2.470 RESID 150 (K): N 116.060 116.060 121.238 -5.178 RESID 150 (K): HA 4.070 4.070 3.939 0.131 RESID 150 (K): C 178.240 178.240 178.587 -0.347 RESID 150 (K): CA 57.950 57.950 59.712 -1.762 RESID 150 (K): CB 32.590 32.590 31.928 0.662 RESID 150 (K): H 8.520 8.520 8.818 -0.298 RESID 151 (T): N 105.190 105.190 109.825 -4.635 RESID 151 (T): HA 4.390 4.390 4.043 0.347 RESID 151 (T): C 176.090 176.090 176.353 -0.263 RESID 151 (T): CA 61.400 61.400 64.627 -3.227 RESID 151 (T): CB 69.440 69.440 67.791 1.649 RESID 151 (T): H 7.490 7.490 8.177 -0.687 RESID 152 (S): N 119.700 119.700 116.377 3.323 RESID 152 (S): HA 3.770 3.770 4.143 -0.373 RESID 152 (S): C 177.470 177.470 175.985 1.485 RESID 152 (S): CA 62.450 62.450 61.358 1.092 RESID 152 (S): CB 62.520 62.520 62.751 -0.231 RESID 152 (S): H 8.190 8.190 7.973 0.217 RESID 153 (E): N 119.870 119.870 122.698 -2.828 RESID 153 (E): HA 3.890 3.890 3.966 -0.076 RESID 153 (E): C 180.040 180.040 178.698 1.342 RESID 153 (E): CA 58.700 58.700 59.362 -0.662 RESID 153 (E): CB 28.590 28.590 29.444 -0.854 RESID 153 (E): H 8.350 8.350 7.807 0.543 RESID 154 (M): N 119.430 119.430 116.933 2.497 RESID 154 (M): HA 4.040 4.040 4.139 -0.099 RESID 154 (M): C 177.110 177.110 178.398 -1.288 RESID 154 (M): CA 58.510 58.510 58.453 0.057 RESID 154 (M): CB 31.430 31.430 32.636 -1.206 RESID 154 (M): H 7.850 7.850 7.557 0.293 RESID 155 (M): N 112.640 112.640 114.490 -1.850 RESID 155 (M): HA 4.340 4.340 4.279 0.061 RESID 155 (M): C 175.530 175.530 177.871 -2.341 RESID 155 (M): CA 53.790 53.790 56.871 -3.081 RESID 155 (M): CB 30.380 30.380 32.083 -1.703 RESID 155 (M): H 7.200 7.200 7.499 -0.299 RESID 156 (K): N 117.050 117.050 117.145 -0.095 RESID 156 (K): HA 3.960 3.960 4.252 -0.292 RESID 156 (K): C 176.120 176.120 176.994 -0.874 RESID 156 (K): CA 57.090 57.090 57.404 -0.314 RESID 156 (K): CB 31.960 31.960 32.976 -1.016 RESID 156 (K): H 7.130 7.130 7.678 -0.548 RESID 157 (D): N 119.810 119.810 117.914 1.896 RESID 157 (D): HA 4.860 4.860 4.900 -0.040 RESID 157 (D): C 174.890 174.890 174.298 0.592 RESID 157 (D): CA 50.520 50.520 54.501 -3.981 RESID 157 (D): CB 41.010 41.010 40.831 0.179 RESID 157 (D): H 7.340 7.340 7.743 -0.403 RESID 158 (P): HA 4.130 4.130 4.456 -0.326 RESID 158 (P): CA 64.270 64.270 62.828 1.442 RESID 158 (P): CB 31.770 31.770 32.412 -0.642 RESID 159 (Q): N 117.760 117.760 120.274 -2.514 RESID 159 (Q): HA 4.000 4.000 4.043 -0.043 RESID 159 (Q): C 178.740 178.740 177.943 0.797 RESID 159 (Q): CA 58.220 58.220 58.015 0.205 RESID 159 (Q): CB 27.870 27.870 28.084 -0.214 RESID 159 (Q): H 8.150 8.150 8.766 -0.616 RESID 160 (L): N 123.300 123.300 120.046 3.254 RESID 160 (L): HA 3.970 3.970 4.006 -0.036 RESID 160 (L): C 177.980 177.980 178.129 -0.149 RESID 160 (L): CA 57.050 57.050 57.251 -0.201 RESID 160 (L): CB 40.760 40.760 41.672 -0.912 RESID 160 (L): H 7.110 7.110 7.984 -0.874 RESID 161 (V): N 118.390 118.390 119.425 -1.035 RESID 161 (V): HA 3.110 3.110 3.503 -0.393 RESID 161 (V): C 176.840 176.840 177.673 -0.833 RESID 161 (V): CA 67.700 67.700 66.942 0.758 RESID 161 (V): CB 31.260 31.260 31.343 -0.083 RESID 161 (V): H 7.430 7.430 7.401 0.029 RESID 162 (A): N 117.600 117.600 121.250 -3.650 RESID 162 (A): HA 3.810 3.810 3.939 -0.129 RESID 162 (A): C 180.620 180.620 179.609 1.011 RESID 162 (A): CA 54.720 54.720 55.328 -0.608 RESID 162 (A): CB 17.490 17.490 18.093 -0.603 RESID 162 (A): H 7.500 7.500 7.766 -0.266 RESID 163 (K): N 119.880 119.880 118.493 1.387 RESID 163 (K): HA 3.570 3.570 3.985 -0.415 RESID 163 (K): C 177.800 177.800 179.128 -1.328 RESID 163 (K): CA 58.880 58.880 58.939 -0.059 RESID 163 (K): CB 31.610 31.610 32.024 -0.414 RESID 163 (K): H 7.350 7.350 7.401 -0.051 RESID 164 (L): N 118.020 118.020 119.841 -1.821 RESID 164 (L): HA 3.670 3.670 4.020 -0.350 RESID 164 (L): C 179.380 179.380 179.095 0.285 RESID 164 (L): CA 57.340 57.340 57.829 -0.489 RESID 164 (L): CB 41.660 41.660 41.720 -0.060 RESID 164 (L): H 7.660 7.660 8.113 -0.453 RESID 165 (I): N 118.070 118.070 118.289 -0.219 RESID 165 (I): HA 3.510 3.510 3.682 -0.172 RESID 165 (I): C 179.570 179.570 178.096 1.474 RESID 165 (I): CA 64.450 64.450 65.434 -0.984 RESID 165 (I): CB 37.310 37.310 37.420 -0.110 RESID 165 (I): H 8.030 8.030 7.947 0.083 RESID 166 (G): N 107.970 107.970 108.001 -0.031 RESID 166 (G): C 176.470 176.470 175.698 0.772 RESID 166 (G): CA 46.410 46.410 46.960 -0.550 RESID 166 (G): H 7.590 7.590 7.635 -0.045 RESID 167 (Y): N 121.270 121.270 122.287 -1.017 RESID 167 (Y): HA 4.190 4.190 4.203 -0.013 RESID 167 (Y): C 176.470 176.470 176.169 0.301 RESID 167 (Y): CA 57.130 57.130 60.476 -3.346 RESID 167 (Y): CB 35.950 35.950 38.232 -2.282 RESID 167 (Y): H 7.350 7.350 7.895 -0.545 RESID 168 (K): N 116.520 116.520 116.034 0.486 RESID 168 (K): HA 3.820 3.820 4.046 -0.226 RESID 168 (K): C 177.810 177.810 177.879 -0.069 RESID 168 (K): CA 59.390 59.390 58.363 1.027 RESID 168 (K): CB 31.580 31.580 32.753 -1.173 RESID 168 (K): H 7.460 7.460 8.198 -0.738 RESID 169 (Q): N 113.750 113.750 116.173 -2.423 RESID 169 (Q): HA 4.220 4.220 4.175 0.045 RESID 169 (Q): C 175.840 175.840 177.336 -1.496 RESID 169 (Q): CA 56.230 56.230 58.151 -1.921 RESID 169 (Q): CB 29.290 29.290 29.308 -0.018 RESID 169 (Q): H 7.220 7.220 7.637 -0.417 RESID 170 (N): N 114.130 114.130 116.340 -2.210 RESID 170 (N): HA 5.050 5.050 4.988 0.062 RESID 170 (N): C 172.200 172.200 173.657 -1.457 RESID 170 (N): CA 50.780 50.780 53.507 -2.727 RESID 170 (N): CB 38.380 38.380 39.886 -1.506 RESID 170 (N): H 7.580 7.580 7.642 -0.062 RESID 171 (P): HA 4.130 4.130 4.698 -0.568 RESID 171 (P): CA 64.800 64.800 62.185 2.615 RESID 171 (P): CB 31.360 31.360 31.722 -0.362 RESID 172 (Q): N 115.570 115.570 124.859 -9.289 RESID 172 (Q): HA 3.770 3.770 3.828 -0.058 RESID 172 (Q): C 177.360 177.360 177.604 -0.244 RESID 172 (Q): CA 57.950 57.950 58.220 -0.270 RESID 172 (Q): CB 27.050 27.050 27.662 -0.612 RESID 172 (Q): H 8.160 8.160 8.541 -0.381 RESID 173 (A): N 121.420 121.420 121.817 -0.397 RESID 173 (A): HA 4.050 4.050 4.157 -0.107 RESID 173 (A): C 178.090 178.090 179.479 -1.389 RESID 173 (A): CA 53.490 53.490 53.911 -0.421 RESID 173 (A): CB 18.450 18.450 17.627 0.823 RESID 173 (A): H 7.470 7.470 8.086 -0.616 RESID 174 (I): N 118.050 118.050 118.687 -0.637 RESID 174 (I): HA 3.180 3.180 3.863 -0.683 RESID 174 (I): C 176.250 176.250 177.864 -1.614 RESID 174 (I): CA 64.030 64.030 64.068 -0.038 RESID 174 (I): CB 37.280 37.280 37.073 0.207 RESID 174 (I): H 7.150 7.150 7.335 -0.185 RESID 175 (G): N 105.390 105.390 106.613 -1.223 RESID 175 (G): C 174.220 174.220 176.009 -1.789 RESID 175 (G): CA 46.700 46.700 47.026 -0.326 RESID 175 (G): H 7.550 7.550 7.764 -0.214 RESID 176 (Q): N 116.230 116.230 118.716 -2.486 RESID 176 (Q): HA 4.210 4.210 4.576 -0.366 RESID 176 (Q): C 178.120 178.120 178.365 -0.245 RESID 176 (Q): CA 57.320 57.320 58.057 -0.737 RESID 176 (Q): CB 28.630 28.630 29.212 -0.582 RESID 176 (Q): H 7.390 7.390 8.049 -0.659 RESID 177 (D): N 120.000 120.000 121.016 -1.016 RESID 177 (D): HA 4.420 4.420 4.625 -0.205 RESID 177 (D): C 177.950 177.950 178.324 -0.374 RESID 177 (D): CA 55.840 55.840 56.037 -0.197 RESID 177 (D): CB 40.310 40.310 40.788 -0.478 RESID 177 (D): H 7.870 7.870 7.851 0.019 RESID 178 (L): N 120.010 120.010 120.475 -0.465 RESID 178 (L): HA 3.650 3.650 3.967 -0.317 RESID 178 (L): C 175.810 175.810 178.300 -2.490 RESID 178 (L): CA 57.620 57.620 57.850 -0.230 RESID 178 (L): CB 41.880 41.880 41.663 0.217 RESID 178 (L): H 7.860 7.860 7.580 0.280 RESID 179 (F): N 110.580 110.580 113.626 -3.046 RESID 179 (F): HA 4.230 4.230 4.312 -0.082 RESID 179 (F): C 176.370 176.370 178.125 -1.755 RESID 179 (F): CA 58.730 58.730 60.452 -1.722 RESID 179 (F): CB 38.720 38.720 38.866 -0.146 RESID 179 (F): H 7.210 7.210 7.900 -0.690 RESID 180 (T): N 108.190 108.190 109.093 -0.903 RESID 180 (T): HA 4.300 4.300 4.275 0.025 RESID 180 (T): C 174.400 174.400 175.295 -0.895 RESID 180 (T): CA 62.020 62.020 62.188 -0.168 RESID 180 (T): CB 69.730 69.730 69.921 -0.191 RESID 180 (T): H 7.550 7.550 7.469 0.081 RESID 181 (D): N 120.060 120.060 122.844 -2.784 RESID 181 (D): HA 5.020 5.020 5.090 -0.070 RESID 181 (D): C 174.120 174.120 175.318 -1.198 RESID 181 (D): CA 50.560 50.560 50.759 -0.199 RESID 181 (D): CB 41.190 41.190 43.022 -1.832 RESID 181 (D): H 7.480 7.480 8.027 -0.547 RESID 182 (P): HA 4.320 4.320 4.361 -0.041 RESID 182 (P): CA 64.280 64.280 64.782 -0.502 RESID 182 (P): CB 31.980 31.980 32.617 -0.637 RESID 183 (R): N 117.660 117.660 118.396 -0.736 RESID 183 (R): HA 3.960 3.960 4.115 -0.155 RESID 183 (R): C 179.030 179.030 178.657 0.373 RESID 183 (R): CA 59.000 59.000 58.771 0.229 RESID 183 (R): CB 29.750 29.750 29.373 0.377 RESID 183 (R): H 7.920 7.920 8.002 -0.082 RESID 184 (L): N 115.670 115.670 119.468 -3.798 RESID 184 (L): HA 3.850 3.850 3.962 -0.112 RESID 184 (L): C 178.770 178.770 179.107 -0.337 RESID 184 (L): CA 57.110 57.110 57.737 -0.627 RESID 184 (L): CB 41.310 41.310 41.638 -0.328 RESID 184 (L): H 7.750 7.750 8.212 -0.462 RESID 185 (M): N 118.570 118.570 116.246 2.324 RESID 185 (M): HA 4.060 4.060 4.172 -0.112 RESID 185 (M): C 177.540 177.540 178.078 -0.538 RESID 185 (M): CA 58.090 58.090 59.150 -1.060 RESID 185 (M): CB 31.270 31.270 32.282 -1.012 RESID 185 (M): H 7.590 7.590 7.677 -0.087 RESID 186 (T): N 116.390 116.390 117.629 -1.239 RESID 186 (T): HA 3.680 3.680 4.007 -0.327 RESID 186 (T): C 177.440 177.440 176.319 1.121 RESID 186 (T): CA 66.940 66.940 67.289 -0.349 RESID 186 (T): CB 68.030 68.030 68.217 -0.187 RESID 186 (T): H 7.180 7.180 7.820 -0.640 RESID 187 (I): N 123.840 123.840 122.689 1.151 RESID 187 (I): HA 3.290 3.290 3.742 -0.452 RESID 187 (I): C 176.660 176.660 178.019 -1.359 RESID 187 (I): CA 65.850 65.850 65.234 0.616 RESID 187 (I): CB 37.640 37.640 37.687 -0.047 RESID 187 (I): H 8.010 8.010 7.918 0.092 RESID 188 (M): N 118.210 118.210 118.498 -0.288 RESID 188 (M): HA 3.910 3.910 4.031 -0.121 RESID 188 (M): C 177.540 177.540 178.399 -0.859 RESID 188 (M): CA 58.530 58.530 57.475 1.055 RESID 188 (M): CB 31.200 31.200 31.241 -0.041 RESID 188 (M): H 8.560 8.560 7.541 1.019 RESID 189 (A): N 119.850 119.850 122.446 -2.596 RESID 189 (A): HA 3.730 3.730 3.887 -0.157 RESID 189 (A): C 179.550 179.550 179.250 0.300 RESID 189 (A): CA 55.470 55.470 55.513 -0.043 RESID 189 (A): CB 17.640 17.640 18.220 -0.580 RESID 189 (A): H 8.210 8.210 8.147 0.063 RESID 190 (T): N 114.570 114.570 113.551 1.019 RESID 190 (T): HA 3.790 3.790 4.013 -0.223 RESID 190 (T): C 177.640 177.640 176.837 0.803 RESID 190 (T): CA 66.690 66.690 65.342 1.348 RESID 190 (T): CB 68.310 68.310 68.767 -0.457 RESID 190 (T): H 7.740 7.740 7.603 0.137 RESID 191 (L): N 122.410 122.410 122.207 0.203 RESID 191 (L): HA 3.930 3.930 3.931 -0.001 RESID 191 (L): C 178.470 178.470 179.565 -1.095 RESID 191 (L): CA 57.120 57.120 57.996 -0.876 RESID 191 (L): CB 41.830 41.830 41.750 0.080 RESID 191 (L): H 8.180 8.180 7.668 0.512 RESID 192 (M): N 115.320 115.320 117.287 -1.967 RESID 192 (M): HA 4.090 4.090 4.297 -0.207 RESID 192 (M): C 176.090 176.090 178.332 -2.242 RESID 192 (M): CA 56.390 56.390 57.500 -1.110 RESID 192 (M): CB 33.770 33.770 31.897 1.873 RESID 192 (M): H 7.880 7.880 8.601 -0.721 RESID 193 (G): N 107.490 107.490 105.030 2.460 RESID 193 (G): C 174.390 174.390 174.723 -0.333 RESID 193 (G): CA 45.880 45.880 45.094 0.786 RESID 193 (G): H 7.580 7.580 8.083 -0.503 RESID 194 (V): N 118.520 118.520 116.476 2.044 RESID 194 (V): HA 3.940 3.940 3.576 0.364 RESID 194 (V): C 174.760 174.760 174.864 -0.104 RESID 194 (V): CA 61.510 61.510 63.370 -1.861 RESID 194 (V): CB 32.670 32.670 31.031 1.639 RESID 194 (V): H 7.840 7.840 7.294 0.546 RESID 195 (D): N 124.550 124.550 115.801 8.749 RESID 195 (D): HA 4.430 4.430 4.322 0.108 RESID 195 (D): C 175.140 175.140 176.212 -1.072 RESID 195 (D): CA 53.760 53.760 55.796 -2.036 RESID 195 (D): CB 40.920 40.920 39.844 1.076 RESID 195 (D): H 8.400 8.400 8.176 0.224 RESID 196 (L): N 123.930 123.930 118.271 5.659 RESID 196 (L): HA 4.200 4.200 4.163 0.037 RESID 196 (L): C 175.950 175.950 177.282 -1.332 RESID 196 (L): CA 54.380 54.380 56.620 -2.240 RESID 196 (L): CB 41.610 41.610 42.757 -1.147 RESID 196 (L): H 8.160 8.160 7.619 0.541 N HA C CA CB H RESID 129 (D): -0.076 0.009 1.313 -0.668 0.150 -0.200 RESID 130 (L): 0.659 -0.364 0.619 1.331 -3.508 0.234 RESID 131 (G): -0.068 ----- 2.187 -0.398 ----- -0.068 RESID 132 (L): 2.437 -0.597 0.009 3.532 -3.114 0.452 RESID 133 (T): -2.288 -0.283 0.378 -0.184 -0.571 -0.723 RESID 134 (Q): -1.781 0.010 -0.334 -0.620 -0.031 -0.456 RESID 135 (L): 1.795 -0.096 -0.935 0.297 -0.204 0.254 RESID 136 (F): -1.820 -0.134 -2.498 0.628 0.829 0.831 RESID 137 (A): -2.619 0.080 -0.605 -0.899 -0.056 -1.372 RESID 138 (D): -0.472 -0.034 1.784 -1.446 0.505 -0.670 RESID 139 (P): ----- -0.113 ----- 0.747 0.883 ----- RESID 140 (N): -3.154 0.466 -0.732 -1.450 1.080 0.059 RESID 141 (L): 0.011 -0.860 -0.230 3.346 0.085 -1.294 RESID 142 (I): -5.436 -0.176 0.532 -2.545 -3.085 -0.477 RESID 143 (E): 0.764 -0.333 0.056 -0.646 -0.685 -0.563 RESID 144 (N): -1.485 -0.196 1.619 -0.055 -1.266 0.031 RESID 145 (L): 2.088 -0.010 2.071 -0.463 0.290 0.291 RESID 146 (K): 0.928 -0.323 -1.728 -0.042 0.214 0.369 RESID 147 (K): -3.149 -0.058 -2.626 -2.386 0.476 -0.507 RESID 148 (N): 6.741 -0.176 0.484 -1.734 -0.291 -0.955 RESID 149 (P): ----- -0.444 ----- 2.795 -2.470 ----- RESID 150 (K): -5.178 0.131 -0.347 -1.762 0.662 -0.298 RESID 151 (T): -4.635 0.347 -0.263 -3.227 1.649 -0.687 RESID 152 (S): 3.323 -0.373 1.485 1.092 -0.231 0.217 RESID 153 (E): -2.828 -0.076 1.342 -0.662 -0.854 0.543 RESID 154 (M): 2.497 -0.099 -1.288 0.057 -1.206 0.293 RESID 155 (M): -1.850 0.061 -2.341 -3.081 -1.703 -0.299 RESID 156 (K): -0.095 -0.292 -0.874 -0.314 -1.016 -0.548 RESID 157 (D): 1.896 -0.040 0.592 -3.981 0.179 -0.403 RESID 158 (P): ----- -0.326 ----- 1.442 -0.642 ----- RESID 159 (Q): -2.514 -0.043 0.797 0.205 -0.214 -0.616 RESID 160 (L): 3.254 -0.036 -0.149 -0.201 -0.912 -0.874 RESID 161 (V): -1.035 -0.393 -0.833 0.758 -0.083 0.029 RESID 162 (A): -3.650 -0.129 1.011 -0.608 -0.603 -0.266 RESID 163 (K): 1.387 -0.415 -1.328 -0.059 -0.414 -0.051 RESID 164 (L): -1.821 -0.350 0.285 -0.489 -0.060 -0.453 RESID 165 (I): -0.219 -0.172 1.474 -0.984 -0.110 0.083 RESID 166 (G): -0.031 ----- 0.772 -0.550 ----- -0.045 RESID 167 (Y): -1.017 -0.013 0.301 -3.346 -2.282 -0.545 RESID 168 (K): 0.486 -0.226 -0.069 1.027 -1.173 -0.738 RESID 169 (Q): -2.423 0.045 -1.496 -1.921 -0.018 -0.417 RESID 170 (N): -2.210 0.062 -1.457 -2.727 -1.506 -0.062 RESID 171 (P): ----- -0.568 ----- 2.615 -0.362 ----- RESID 172 (Q): -9.289 -0.058 -0.244 -0.270 -0.612 -0.381 RESID 173 (A): -0.397 -0.107 -1.389 -0.421 0.823 -0.616 RESID 174 (I): -0.637 -0.683 -1.614 -0.038 0.207 -0.185 RESID 175 (G): -1.223 ----- -1.789 -0.326 ----- -0.214 RESID 176 (Q): -2.486 -0.366 -0.245 -0.737 -0.582 -0.659 RESID 177 (D): -1.016 -0.205 -0.374 -0.197 -0.478 0.019 RESID 178 (L): -0.465 -0.317 -2.490 -0.230 0.217 0.280 RESID 179 (F): -3.046 -0.082 -1.755 -1.722 -0.146 -0.690 RESID 180 (T): -0.903 0.025 -0.895 -0.168 -0.191 0.081 RESID 181 (D): -2.784 -0.070 -1.198 -0.199 -1.832 -0.547 RESID 182 (P): ----- -0.041 ----- -0.502 -0.637 ----- RESID 183 (R): -0.736 -0.155 0.373 0.229 0.377 -0.082 RESID 184 (L): -3.798 -0.112 -0.337 -0.627 -0.328 -0.462 RESID 185 (M): 2.324 -0.112 -0.538 -1.060 -1.012 -0.087 RESID 186 (T): -1.239 -0.327 1.121 -0.349 -0.187 -0.640 RESID 187 (I): 1.151 -0.452 -1.359 0.616 -0.047 0.092 RESID 188 (M): -0.288 -0.121 -0.859 1.055 -0.041 1.019 RESID 189 (A): -2.596 -0.157 0.300 -0.043 -0.580 0.063 RESID 190 (T): 1.019 -0.223 0.803 1.348 -0.457 0.137 RESID 191 (L): 0.203 -0.001 -1.095 -0.876 0.080 0.512 RESID 192 (M): -1.967 -0.207 -2.242 -1.110 1.873 -0.721 RESID 193 (G): 2.460 ----- -0.333 0.786 ----- -0.503 RESID 194 (V): 2.044 0.364 -0.104 -1.861 1.639 0.546 RESID 195 (D): 8.749 0.108 -1.072 -2.036 1.076 0.224 RESID 196 (L): 5.659 0.037 -1.332 -2.240 -1.147 0.541 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 63 Average Difference: 0.521 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 73 Average Difference: 0.151 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 63 Average Difference: 0.313 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.504 ppm Count: 69 Average Difference: 0.415 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 65 Average Difference: 0.369 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 63 Average Difference: 0.193 +/- 0.486 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.579 -0.359 RESID 128 (P): CA 63.320 63.320 62.989 0.331 RESID 128 (P): CB 31.680 31.680 32.093 -0.413 RESID 129 (D): N 119.320 119.320 119.073 0.247 RESID 129 (D): HA 4.400 4.400 4.230 0.170 RESID 129 (D): C 176.120 176.120 175.136 0.984 RESID 129 (D): CA 54.050 54.050 55.377 -1.327 RESID 129 (D): CB 40.770 40.770 40.970 -0.200 RESID 129 (D): H 8.310 8.310 8.457 -0.147 RESID 130 (L): N 122.280 122.280 118.274 4.006 RESID 130 (L): HA 4.130 4.130 3.975 0.155 RESID 130 (L): C 177.280 177.280 176.719 0.561 RESID 130 (L): CA 55.350 55.350 55.262 0.088 RESID 130 (L): CB 41.490 41.490 41.794 -0.304 RESID 130 (L): H 8.080 8.080 8.222 -0.142 RESID 131 (G): N 107.830 107.830 110.406 -2.576 RESID 131 (G): C 175.120 175.120 172.987 2.133 RESID 131 (G): CA 45.300 45.300 44.873 0.427 RESID 131 (G): H 8.180 8.180 8.329 -0.149 RESID 132 (L): N 121.080 121.080 116.584 4.496 RESID 132 (L): HA 3.870 3.870 4.553 -0.683 RESID 132 (L): C 178.000 178.000 177.721 0.279 RESID 132 (L): CA 57.180 57.180 53.441 3.739 RESID 132 (L): CB 41.870 41.870 44.606 -2.736 RESID 132 (L): H 8.150 8.150 7.463 0.687 RESID 133 (T): N 111.580 111.580 113.565 -1.985 RESID 133 (T): HA 3.730 3.730 3.971 -0.241 RESID 133 (T): C 176.530 176.530 176.104 0.426 RESID 133 (T): CA 65.940 65.940 66.275 -0.335 RESID 133 (T): CB 68.130 68.130 68.823 -0.693 RESID 133 (T): H 7.970 7.970 8.649 -0.679 RESID 134 (Q): N 119.490 119.490 121.229 -1.739 RESID 134 (Q): HA 3.990 3.990 3.934 0.056 RESID 134 (Q): C 178.190 178.190 178.368 -0.178 RESID 134 (Q): CA 57.930 57.930 58.605 -0.675 RESID 134 (Q): CB 27.850 27.850 27.977 -0.127 RESID 134 (Q): H 7.890 7.890 8.401 -0.511 RESID 135 (L): N 120.170 120.170 118.051 2.119 RESID 135 (L): HA 3.820 3.820 3.930 -0.110 RESID 135 (L): C 177.810 177.810 178.359 -0.549 RESID 135 (L): CA 57.470 57.470 57.177 0.293 RESID 135 (L): CB 41.640 41.640 41.947 -0.307 RESID 135 (L): H 7.600 7.600 7.238 0.362 RESID 136 (F): N 111.950 111.950 113.004 -1.054 RESID 136 (F): HA 4.380 4.380 4.375 0.005 RESID 136 (F): C 174.990 174.990 177.084 -2.094 RESID 136 (F): CA 58.450 58.450 57.400 1.050 RESID 136 (F): CB 38.570 38.570 37.963 0.607 RESID 136 (F): H 7.410 7.410 6.585 0.825 RESID 137 (A): N 120.230 120.230 122.048 -1.818 RESID 137 (A): HA 4.130 4.130 4.134 -0.004 RESID 137 (A): C 177.090 177.090 178.153 -1.063 RESID 137 (A): CA 52.580 52.580 53.527 -0.947 RESID 137 (A): CB 18.660 18.660 18.751 -0.091 RESID 137 (A): H 7.330 7.330 8.405 -1.075 RESID 138 (D): N 119.830 119.830 120.649 -0.819 RESID 138 (D): HA 4.510 4.510 4.641 -0.131 RESID 138 (D): C 176.370 176.370 174.930 1.440 RESID 138 (D): CA 51.960 51.960 52.684 -0.724 RESID 138 (D): CB 41.990 41.990 41.678 0.312 RESID 138 (D): H 6.980 6.980 7.662 -0.682 RESID 139 (P): HA 4.260 4.260 4.365 -0.105 RESID 139 (P): CA 64.350 64.350 62.713 1.637 RESID 139 (P): CB 31.760 31.760 32.428 -0.668 RESID 140 (N): N 116.840 116.840 117.400 -0.560 RESID 140 (N): HA 4.840 4.840 4.479 0.361 RESID 140 (N): C 173.840 173.840 175.321 -1.481 RESID 140 (N): CA 52.380 52.380 54.209 -1.829 RESID 140 (N): CB 38.330 38.330 36.943 1.387 RESID 140 (N): H 8.670 8.670 8.683 -0.013 RESID 141 (L): N 120.290 120.290 120.440 -0.150 RESID 141 (L): HA 3.790 3.790 4.548 -0.758 RESID 141 (L): C 177.120 177.120 177.476 -0.356 RESID 141 (L): CA 59.280 59.280 55.606 3.674 RESID 141 (L): CB 42.980 42.980 43.187 -0.207 RESID 141 (L): H 7.200 7.200 8.360 -1.160 RESID 142 (I): N 115.290 115.290 120.567 -5.277 RESID 142 (I): HA 3.480 3.480 3.670 -0.190 RESID 142 (I): C 177.990 177.990 177.450 0.540 RESID 142 (I): CA 62.690 62.690 65.301 -2.611 RESID 142 (I): CB 34.620 34.620 37.757 -3.137 RESID 142 (I): H 7.940 7.940 8.420 -0.480 RESID 143 (E): N 119.600 119.600 119.060 0.540 RESID 143 (E): HA 3.700 3.700 3.998 -0.298 RESID 143 (E): C 179.170 179.170 178.747 0.423 RESID 143 (E): CA 59.360 59.360 60.136 -0.776 RESID 143 (E): CB 28.520 28.520 29.206 -0.686 RESID 143 (E): H 7.970 7.970 8.555 -0.585 RESID 144 (N): N 117.170 117.170 118.003 -0.833 RESID 144 (N): HA 4.270 4.270 4.452 -0.182 RESID 144 (N): C 179.120 179.120 177.817 1.303 RESID 144 (N): CA 55.490 55.490 55.624 -0.134 RESID 144 (N): CB 36.550 36.550 37.803 -1.253 RESID 144 (N): H 8.450 8.450 8.345 0.105 RESID 145 (L): N 121.060 121.060 120.119 0.941 RESID 145 (L): HA 4.020 4.020 3.987 0.033 RESID 145 (L): C 180.260 180.260 178.500 1.760 RESID 145 (L): CA 56.620 56.620 57.429 -0.809 RESID 145 (L): CB 41.780 41.780 41.496 0.284 RESID 145 (L): H 7.990 7.990 7.633 0.357 RESID 146 (K): N 118.960 118.960 117.614 1.346 RESID 146 (K): HA 3.610 3.610 4.009 -0.399 RESID 146 (K): C 177.390 177.390 178.153 -0.763 RESID 146 (K): CA 59.640 59.640 59.131 0.509 RESID 146 (K): CB 32.450 32.450 32.336 0.114 RESID 146 (K): H 8.250 8.250 7.905 0.345 RESID 147 (K): N 114.720 114.720 116.648 -1.928 RESID 147 (K): HA 4.110 4.110 4.239 -0.129 RESID 147 (K): C 175.880 175.880 178.175 -2.295 RESID 147 (K): CA 56.210 56.210 58.134 -1.924 RESID 147 (K): CB 33.000 33.000 32.752 0.248 RESID 147 (K): H 7.130 7.130 7.661 -0.531 RESID 148 (N): N 122.180 122.180 115.519 6.661 RESID 148 (N): HA 4.740 4.740 4.908 -0.168 RESID 148 (N): C 174.000 174.000 173.529 0.471 RESID 148 (N): CA 50.970 50.970 52.788 -1.818 RESID 148 (N): CB 38.670 38.670 38.932 -0.262 RESID 148 (N): H 6.930 6.930 7.853 -0.923 RESID 149 (P): HA 4.300 4.300 4.698 -0.398 RESID 149 (P): CA 64.610 64.610 61.980 2.630 RESID 149 (P): CB 32.000 32.000 34.202 -2.201 RESID 150 (K): N 116.060 116.060 121.037 -4.977 RESID 150 (K): HA 4.070 4.070 3.962 0.108 RESID 150 (K): C 178.240 178.240 178.260 -0.020 RESID 150 (K): CA 57.950 57.950 59.522 -1.572 RESID 150 (K): CB 32.590 32.590 31.852 0.738 RESID 150 (K): H 8.520 8.520 8.820 -0.300 RESID 151 (T): N 105.190 105.190 110.652 -5.462 RESID 151 (T): HA 4.390 4.390 4.086 0.304 RESID 151 (T): C 176.090 176.090 176.076 0.014 RESID 151 (T): CA 61.400 61.400 64.838 -3.438 RESID 151 (T): CB 69.440 69.440 67.662 1.778 RESID 151 (T): H 7.490 7.490 8.223 -0.733 RESID 152 (S): N 119.700 119.700 116.940 2.760 RESID 152 (S): HA 3.770 3.770 4.164 -0.394 RESID 152 (S): C 177.470 177.470 176.107 1.363 RESID 152 (S): CA 62.450 62.450 61.407 1.043 RESID 152 (S): CB 62.520 62.520 62.579 -0.059 RESID 152 (S): H 8.190 8.190 7.944 0.246 RESID 153 (E): N 119.870 119.870 122.759 -2.889 RESID 153 (E): HA 3.890 3.890 3.966 -0.076 RESID 153 (E): C 180.040 180.040 178.676 1.364 RESID 153 (E): CA 58.700 58.700 59.405 -0.705 RESID 153 (E): CB 28.590 28.590 29.450 -0.860 RESID 153 (E): H 8.350 8.350 7.754 0.596 RESID 154 (M): N 119.430 119.430 117.049 2.381 RESID 154 (M): HA 4.040 4.040 4.166 -0.126 RESID 154 (M): C 177.110 177.110 178.140 -1.030 RESID 154 (M): CA 58.510 58.510 58.674 -0.164 RESID 154 (M): CB 31.430 31.430 32.736 -1.306 RESID 154 (M): H 7.850 7.850 7.629 0.221 RESID 155 (M): N 112.640 112.640 114.295 -1.655 RESID 155 (M): HA 4.340 4.340 4.272 0.068 RESID 155 (M): C 175.530 175.530 177.873 -2.343 RESID 155 (M): CA 53.790 53.790 57.220 -3.430 RESID 155 (M): CB 30.380 30.380 31.959 -1.579 RESID 155 (M): H 7.200 7.200 7.357 -0.157 RESID 156 (K): N 117.050 117.050 117.076 -0.026 RESID 156 (K): HA 3.960 3.960 4.276 -0.316 RESID 156 (K): C 176.120 176.120 177.002 -0.882 RESID 156 (K): CA 57.090 57.090 57.576 -0.486 RESID 156 (K): CB 31.960 31.960 33.021 -1.061 RESID 156 (K): H 7.130 7.130 7.689 -0.559 RESID 157 (D): N 119.810 119.810 118.243 1.567 RESID 157 (D): HA 4.860 4.860 4.910 -0.050 RESID 157 (D): C 174.890 174.890 174.389 0.501 RESID 157 (D): CA 50.520 50.520 54.336 -3.816 RESID 157 (D): CB 41.010 41.010 40.421 0.589 RESID 157 (D): H 7.340 7.340 7.781 -0.441 RESID 158 (P): HA 4.130 4.130 4.466 -0.336 RESID 158 (P): CA 64.270 64.270 62.812 1.458 RESID 158 (P): CB 31.770 31.770 32.429 -0.659 RESID 159 (Q): N 117.760 117.760 120.266 -2.506 RESID 159 (Q): HA 4.000 4.000 4.043 -0.043 RESID 159 (Q): C 178.740 178.740 177.944 0.796 RESID 159 (Q): CA 58.220 58.220 58.028 0.192 RESID 159 (Q): CB 27.870 27.870 28.084 -0.214 RESID 159 (Q): H 8.150 8.150 8.768 -0.618 RESID 160 (L): N 123.300 123.300 120.203 3.097 RESID 160 (L): HA 3.970 3.970 4.023 -0.053 RESID 160 (L): C 177.980 177.980 178.165 -0.185 RESID 160 (L): CA 57.050 57.050 57.292 -0.242 RESID 160 (L): CB 40.760 40.760 41.642 -0.882 RESID 160 (L): H 7.110 7.110 7.995 -0.885 RESID 161 (V): N 118.390 118.390 119.303 -0.913 RESID 161 (V): HA 3.110 3.110 3.550 -0.440 RESID 161 (V): C 176.840 176.840 177.944 -1.104 RESID 161 (V): CA 67.700 67.700 66.645 1.055 RESID 161 (V): CB 31.260 31.260 30.611 0.649 RESID 161 (V): H 7.430 7.430 7.424 0.006 RESID 162 (A): N 117.600 117.600 121.704 -4.104 RESID 162 (A): HA 3.810 3.810 3.937 -0.127 RESID 162 (A): C 180.620 180.620 179.715 0.905 RESID 162 (A): CA 54.720 54.720 55.369 -0.649 RESID 162 (A): CB 17.490 17.490 18.193 -0.703 RESID 162 (A): H 7.500 7.500 7.825 -0.325 RESID 163 (K): N 119.880 119.880 118.508 1.372 RESID 163 (K): HA 3.570 3.570 3.986 -0.416 RESID 163 (K): C 177.800 177.800 179.131 -1.331 RESID 163 (K): CA 58.880 58.880 58.936 -0.056 RESID 163 (K): CB 31.610 31.610 32.036 -0.426 RESID 163 (K): H 7.350 7.350 7.411 -0.061 RESID 164 (L): N 118.020 118.020 119.814 -1.794 RESID 164 (L): HA 3.670 3.670 4.026 -0.356 RESID 164 (L): C 179.380 179.380 179.098 0.282 RESID 164 (L): CA 57.340 57.340 57.866 -0.526 RESID 164 (L): CB 41.660 41.660 41.665 -0.005 RESID 164 (L): H 7.660 7.660 8.177 -0.517 RESID 165 (I): N 118.070 118.070 118.319 -0.249 RESID 165 (I): HA 3.510 3.510 3.639 -0.129 RESID 165 (I): C 179.570 179.570 178.222 1.348 RESID 165 (I): CA 64.450 64.450 65.540 -1.090 RESID 165 (I): CB 37.310 37.310 37.462 -0.152 RESID 165 (I): H 8.030 8.030 8.011 0.019 RESID 166 (G): N 107.970 107.970 107.916 0.054 RESID 166 (G): C 176.470 176.470 175.711 0.759 RESID 166 (G): CA 46.410 46.410 46.962 -0.552 RESID 166 (G): H 7.590 7.590 7.624 -0.034 RESID 167 (Y): N 121.270 121.270 122.357 -1.087 RESID 167 (Y): HA 4.190 4.190 4.208 -0.018 RESID 167 (Y): C 176.470 176.470 176.230 0.240 RESID 167 (Y): CA 57.130 57.130 60.447 -3.317 RESID 167 (Y): CB 35.950 35.950 38.233 -2.283 RESID 167 (Y): H 7.350 7.350 7.854 -0.504 RESID 168 (K): N 116.520 116.520 115.993 0.527 RESID 168 (K): HA 3.820 3.820 4.070 -0.250 RESID 168 (K): C 177.810 177.810 177.924 -0.114 RESID 168 (K): CA 59.390 59.390 58.363 1.027 RESID 168 (K): CB 31.580 31.580 32.767 -1.187 RESID 168 (K): H 7.460 7.460 8.281 -0.821 RESID 169 (Q): N 113.750 113.750 116.020 -2.270 RESID 169 (Q): HA 4.220 4.220 4.149 0.071 RESID 169 (Q): C 175.840 175.840 177.355 -1.515 RESID 169 (Q): CA 56.230 56.230 58.121 -1.891 RESID 169 (Q): CB 29.290 29.290 29.363 -0.073 RESID 169 (Q): H 7.220 7.220 7.623 -0.403 RESID 170 (N): N 114.130 114.130 116.124 -1.994 RESID 170 (N): HA 5.050 5.050 4.944 0.106 RESID 170 (N): C 172.200 172.200 173.591 -1.391 RESID 170 (N): CA 50.780 50.780 53.434 -2.654 RESID 170 (N): CB 38.380 38.380 39.568 -1.188 RESID 170 (N): H 7.580 7.580 7.673 -0.093 RESID 171 (P): HA 4.130 4.130 4.684 -0.554 RESID 171 (P): CA 64.800 64.800 62.100 2.700 RESID 171 (P): CB 31.360 31.360 31.953 -0.593 RESID 172 (Q): N 115.570 115.570 122.973 -7.403 RESID 172 (Q): HA 3.770 3.770 3.774 -0.004 RESID 172 (Q): C 177.360 177.360 177.593 -0.233 RESID 172 (Q): CA 57.950 57.950 58.152 -0.202 RESID 172 (Q): CB 27.050 27.050 27.893 -0.843 RESID 172 (Q): H 8.160 8.160 8.698 -0.538 RESID 173 (A): N 121.420 121.420 121.102 0.318 RESID 173 (A): HA 4.050 4.050 4.159 -0.109 RESID 173 (A): C 178.090 178.090 179.588 -1.498 RESID 173 (A): CA 53.490 53.490 54.377 -0.887 RESID 173 (A): CB 18.450 18.450 17.877 0.573 RESID 173 (A): H 7.470 7.470 8.241 -0.771 RESID 174 (I): N 118.050 118.050 118.683 -0.633 RESID 174 (I): HA 3.180 3.180 3.875 -0.695 RESID 174 (I): C 176.250 176.250 177.867 -1.617 RESID 174 (I): CA 64.030 64.030 64.047 -0.017 RESID 174 (I): CB 37.280 37.280 37.101 0.179 RESID 174 (I): H 7.150 7.150 7.333 -0.183 RESID 175 (G): N 105.390 105.390 106.622 -1.232 RESID 175 (G): C 174.220 174.220 175.975 -1.755 RESID 175 (G): CA 46.700 46.700 47.035 -0.335 RESID 175 (G): H 7.550 7.550 7.782 -0.232 RESID 176 (Q): N 116.230 116.230 118.629 -2.399 RESID 176 (Q): HA 4.210 4.210 4.552 -0.342 RESID 176 (Q): C 178.120 178.120 178.277 -0.157 RESID 176 (Q): CA 57.320 57.320 57.973 -0.653 RESID 176 (Q): CB 28.630 28.630 29.205 -0.575 RESID 176 (Q): H 7.390 7.390 7.986 -0.596 RESID 177 (D): N 120.000 120.000 121.024 -1.024 RESID 177 (D): HA 4.420 4.420 4.640 -0.220 RESID 177 (D): C 177.950 177.950 178.322 -0.372 RESID 177 (D): CA 55.840 55.840 56.024 -0.184 RESID 177 (D): CB 40.310 40.310 40.854 -0.544 RESID 177 (D): H 7.870 7.870 7.908 -0.038 RESID 178 (L): N 120.010 120.010 120.386 -0.376 RESID 178 (L): HA 3.650 3.650 3.992 -0.342 RESID 178 (L): C 175.810 175.810 178.308 -2.498 RESID 178 (L): CA 57.620 57.620 57.827 -0.207 RESID 178 (L): CB 41.880 41.880 41.701 0.179 RESID 178 (L): H 7.860 7.860 7.630 0.230 RESID 179 (F): N 110.580 110.580 114.022 -3.442 RESID 179 (F): HA 4.230 4.230 4.319 -0.089 RESID 179 (F): C 176.370 176.370 178.051 -1.681 RESID 179 (F): CA 58.730 58.730 60.570 -1.840 RESID 179 (F): CB 38.720 38.720 38.993 -0.273 RESID 179 (F): H 7.210 7.210 7.925 -0.715 RESID 180 (T): N 108.190 108.190 107.839 0.351 RESID 180 (T): HA 4.300 4.300 4.302 -0.002 RESID 180 (T): C 174.400 174.400 174.968 -0.568 RESID 180 (T): CA 62.020 62.020 62.851 -0.831 RESID 180 (T): CB 69.730 69.730 69.776 -0.046 RESID 180 (T): H 7.550 7.550 7.474 0.076 RESID 181 (D): N 120.060 120.060 123.085 -3.025 RESID 181 (D): HA 5.020 5.020 5.088 -0.068 RESID 181 (D): C 174.120 174.120 175.207 -1.087 RESID 181 (D): CA 50.560 50.560 50.475 0.085 RESID 181 (D): CB 41.190 41.190 43.037 -1.847 RESID 181 (D): H 7.480 7.480 7.997 -0.517 RESID 182 (P): HA 4.320 4.320 4.341 -0.021 RESID 182 (P): CA 64.280 64.280 64.828 -0.548 RESID 182 (P): CB 31.980 31.980 32.553 -0.573 RESID 183 (R): N 117.660 117.660 118.659 -0.999 RESID 183 (R): HA 3.960 3.960 4.097 -0.137 RESID 183 (R): C 179.030 179.030 178.591 0.439 RESID 183 (R): CA 59.000 59.000 58.852 0.148 RESID 183 (R): CB 29.750 29.750 29.327 0.423 RESID 183 (R): H 7.920 7.920 8.130 -0.210 RESID 184 (L): N 115.670 115.670 119.508 -3.838 RESID 184 (L): HA 3.850 3.850 3.959 -0.109 RESID 184 (L): C 178.770 178.770 179.094 -0.324 RESID 184 (L): CA 57.110 57.110 57.733 -0.624 RESID 184 (L): CB 41.310 41.310 41.593 -0.283 RESID 184 (L): H 7.750 7.750 8.180 -0.430 RESID 185 (M): N 118.570 118.570 116.548 2.022 RESID 185 (M): HA 4.060 4.060 4.137 -0.077 RESID 185 (M): C 177.540 177.540 178.174 -0.634 RESID 185 (M): CA 58.090 58.090 59.402 -1.312 RESID 185 (M): CB 31.270 31.270 32.192 -0.922 RESID 185 (M): H 7.590 7.590 7.685 -0.095 RESID 186 (T): N 116.390 116.390 117.362 -0.972 RESID 186 (T): HA 3.680 3.680 4.003 -0.323 RESID 186 (T): C 177.440 177.440 176.397 1.043 RESID 186 (T): CA 66.940 66.940 67.287 -0.347 RESID 186 (T): CB 68.030 68.030 68.258 -0.228 RESID 186 (T): H 7.180 7.180 7.774 -0.594 RESID 187 (I): N 123.840 123.840 122.071 1.769 RESID 187 (I): HA 3.290 3.290 3.759 -0.469 RESID 187 (I): C 176.660 176.660 178.079 -1.419 RESID 187 (I): CA 65.850 65.850 65.457 0.393 RESID 187 (I): CB 37.640 37.640 37.819 -0.179 RESID 187 (I): H 8.010 8.010 7.830 0.179 RESID 188 (M): N 118.210 118.210 118.333 -0.123 RESID 188 (M): HA 3.910 3.910 4.002 -0.092 RESID 188 (M): C 177.540 177.540 178.497 -0.957 RESID 188 (M): CA 58.530 58.530 59.025 -0.495 RESID 188 (M): CB 31.200 31.200 31.611 -0.411 RESID 188 (M): H 8.560 8.560 7.433 1.127 RESID 189 (A): N 119.850 119.850 121.706 -1.856 RESID 189 (A): HA 3.730 3.730 3.939 -0.209 RESID 189 (A): C 179.550 179.550 179.277 0.273 RESID 189 (A): CA 55.470 55.470 55.493 -0.023 RESID 189 (A): CB 17.640 17.640 18.145 -0.505 RESID 189 (A): H 8.210 8.210 8.046 0.164 RESID 190 (T): N 114.570 114.570 113.560 1.010 RESID 190 (T): HA 3.790 3.790 3.963 -0.173 RESID 190 (T): C 177.640 177.640 176.747 0.893 RESID 190 (T): CA 66.690 66.690 65.530 1.160 RESID 190 (T): CB 68.310 68.310 68.713 -0.403 RESID 190 (T): H 7.740 7.740 7.662 0.078 RESID 191 (L): N 122.410 122.410 122.426 -0.016 RESID 191 (L): HA 3.930 3.930 3.952 -0.022 RESID 191 (L): C 178.470 178.470 179.569 -1.099 RESID 191 (L): CA 57.120 57.120 58.036 -0.916 RESID 191 (L): CB 41.830 41.830 41.775 0.055 RESID 191 (L): H 8.180 8.180 7.530 0.650 RESID 192 (M): N 115.320 115.320 115.210 0.110 RESID 192 (M): HA 4.090 4.090 4.344 -0.254 RESID 192 (M): C 176.090 176.090 178.378 -2.288 RESID 192 (M): CA 56.390 56.390 56.412 -0.022 RESID 192 (M): CB 33.770 33.770 31.888 1.882 RESID 192 (M): H 7.880 7.880 8.263 -0.383 RESID 193 (G): N 107.490 107.490 104.007 3.483 RESID 193 (G): C 174.390 174.390 174.800 -0.410 RESID 193 (G): CA 45.880 45.880 44.763 1.117 RESID 193 (G): H 7.580 7.580 8.232 -0.652 RESID 194 (V): N 118.520 118.520 116.575 1.945 RESID 194 (V): HA 3.940 3.940 3.630 0.310 RESID 194 (V): C 174.760 174.760 174.772 -0.012 RESID 194 (V): CA 61.510 61.510 63.388 -1.878 RESID 194 (V): CB 32.670 32.670 30.083 2.587 RESID 194 (V): H 7.840 7.840 7.346 0.494 RESID 195 (D): N 124.550 124.550 117.617 6.933 RESID 195 (D): HA 4.430 4.430 4.286 0.144 RESID 195 (D): C 175.140 175.140 176.013 -0.873 RESID 195 (D): CA 53.760 53.760 55.589 -1.829 RESID 195 (D): CB 40.920 40.920 39.478 1.442 RESID 195 (D): H 8.400 8.400 8.071 0.329 RESID 196 (L): N 123.930 123.930 121.498 2.432 RESID 196 (L): HA 4.200 4.200 4.242 -0.042 RESID 196 (L): C 175.950 175.950 178.283 -2.333 RESID 196 (L): CA 54.380 54.380 54.843 -0.463 RESID 196 (L): CB 41.610 41.610 42.336 -0.725 RESID 196 (L): H 8.160 8.160 7.877 0.283 N HA C CA CB H RESID 129 (D): 0.247 0.170 0.984 -1.327 -0.200 -0.147 RESID 130 (L): 4.006 0.155 0.561 0.088 -0.304 -0.142 RESID 131 (G): -2.576 ----- 2.133 0.427 ----- -0.149 RESID 132 (L): 4.496 -0.683 0.279 3.739 -2.736 0.687 RESID 133 (T): -1.985 -0.241 0.426 -0.335 -0.693 -0.679 RESID 134 (Q): -1.739 0.056 -0.178 -0.675 -0.127 -0.511 RESID 135 (L): 2.119 -0.110 -0.549 0.293 -0.307 0.362 RESID 136 (F): -1.054 0.005 -2.094 1.050 0.607 0.825 RESID 137 (A): -1.818 -0.004 -1.063 -0.947 -0.091 -1.075 RESID 138 (D): -0.819 -0.131 1.440 -0.724 0.312 -0.682 RESID 139 (P): ----- -0.105 ----- 1.637 -0.668 ----- RESID 140 (N): -0.560 0.361 -1.481 -1.829 1.387 -0.013 RESID 141 (L): -0.150 -0.758 -0.356 3.674 -0.207 -1.160 RESID 142 (I): -5.277 -0.190 0.540 -2.611 -3.137 -0.480 RESID 143 (E): 0.540 -0.298 0.423 -0.776 -0.686 -0.585 RESID 144 (N): -0.833 -0.182 1.303 -0.134 -1.253 0.105 RESID 145 (L): 0.941 0.033 1.760 -0.809 0.284 0.357 RESID 146 (K): 1.346 -0.399 -0.763 0.509 0.114 0.345 RESID 147 (K): -1.928 -0.129 -2.295 -1.924 0.248 -0.531 RESID 148 (N): 6.661 -0.168 0.471 -1.818 -0.262 -0.923 RESID 149 (P): ----- -0.398 ----- 2.630 -2.201 ----- RESID 150 (K): -4.977 0.108 -0.020 -1.572 0.738 -0.300 RESID 151 (T): -5.462 0.304 0.014 -3.438 1.778 -0.733 RESID 152 (S): 2.760 -0.394 1.363 1.043 -0.059 0.246 RESID 153 (E): -2.889 -0.076 1.364 -0.705 -0.860 0.596 RESID 154 (M): 2.381 -0.126 -1.030 -0.164 -1.306 0.221 RESID 155 (M): -1.655 0.068 -2.343 -3.430 -1.579 -0.157 RESID 156 (K): -0.026 -0.316 -0.882 -0.486 -1.061 -0.559 RESID 157 (D): 1.567 -0.050 0.501 -3.816 0.589 -0.441 RESID 158 (P): ----- -0.336 ----- 1.458 -0.659 ----- RESID 159 (Q): -2.506 -0.043 0.796 0.192 -0.214 -0.618 RESID 160 (L): 3.097 -0.053 -0.185 -0.242 -0.882 -0.885 RESID 161 (V): -0.913 -0.440 -1.104 1.055 0.649 0.006 RESID 162 (A): -4.104 -0.127 0.905 -0.649 -0.703 -0.325 RESID 163 (K): 1.372 -0.416 -1.331 -0.056 -0.426 -0.061 RESID 164 (L): -1.794 -0.356 0.282 -0.526 -0.005 -0.517 RESID 165 (I): -0.249 -0.129 1.348 -1.090 -0.152 0.019 RESID 166 (G): 0.054 ----- 0.759 -0.552 ----- -0.034 RESID 167 (Y): -1.087 -0.018 0.240 -3.317 -2.283 -0.504 RESID 168 (K): 0.527 -0.250 -0.114 1.027 -1.187 -0.821 RESID 169 (Q): -2.270 0.071 -1.515 -1.891 -0.073 -0.403 RESID 170 (N): -1.994 0.106 -1.391 -2.654 -1.188 -0.093 RESID 171 (P): ----- -0.554 ----- 2.700 -0.593 ----- RESID 172 (Q): -7.403 -0.004 -0.233 -0.202 -0.843 -0.538 RESID 173 (A): 0.318 -0.109 -1.498 -0.887 0.573 -0.771 RESID 174 (I): -0.633 -0.695 -1.617 -0.017 0.179 -0.183 RESID 175 (G): -1.232 ----- -1.755 -0.335 ----- -0.232 RESID 176 (Q): -2.399 -0.342 -0.157 -0.653 -0.575 -0.596 RESID 177 (D): -1.024 -0.220 -0.372 -0.184 -0.544 -0.038 RESID 178 (L): -0.376 -0.342 -2.498 -0.207 0.179 0.230 RESID 179 (F): -3.442 -0.089 -1.681 -1.840 -0.273 -0.715 RESID 180 (T): 0.351 -0.002 -0.568 -0.831 -0.046 0.076 RESID 181 (D): -3.025 -0.068 -1.087 0.085 -1.847 -0.517 RESID 182 (P): ----- -0.021 ----- -0.548 -0.573 ----- RESID 183 (R): -0.999 -0.137 0.439 0.148 0.423 -0.210 RESID 184 (L): -3.838 -0.109 -0.324 -0.624 -0.283 -0.430 RESID 185 (M): 2.022 -0.077 -0.634 -1.312 -0.922 -0.095 RESID 186 (T): -0.972 -0.323 1.043 -0.347 -0.228 -0.594 RESID 187 (I): 1.769 -0.469 -1.419 0.393 -0.179 0.179 RESID 188 (M): -0.123 -0.092 -0.957 -0.495 -0.411 1.127 RESID 189 (A): -1.856 -0.209 0.273 -0.023 -0.505 0.164 RESID 190 (T): 1.010 -0.173 0.893 1.160 -0.403 0.078 RESID 191 (L): -0.016 -0.022 -1.099 -0.916 0.055 0.650 RESID 192 (M): 0.110 -0.254 -2.288 -0.022 1.882 -0.383 RESID 193 (G): 3.483 ----- -0.410 1.117 ----- -0.652 RESID 194 (V): 1.945 0.310 -0.012 -1.878 2.587 0.494 RESID 195 (D): 6.933 0.144 -0.873 -1.829 1.442 0.329 RESID 196 (L): 2.432 -0.042 -2.333 -0.463 -0.725 0.283 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 63 Average Difference: 0.373 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 73 Average Difference: 0.157 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 63 Average Difference: 0.317 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 69 Average Difference: 0.396 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 65 Average Difference: 0.321 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: 0.192 +/- 0.483 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.528 -0.308 RESID 128 (P): CA 63.320 63.320 62.806 0.514 RESID 128 (P): CB 31.680 31.680 32.040 -0.360 RESID 129 (D): N 119.320 119.320 118.256 1.064 RESID 129 (D): HA 4.400 4.400 4.431 -0.031 RESID 129 (D): C 176.120 176.120 174.835 1.285 RESID 129 (D): CA 54.050 54.050 55.035 -0.986 RESID 129 (D): CB 40.770 40.770 41.066 -0.296 RESID 129 (D): H 8.310 8.310 8.332 -0.022 RESID 130 (L): N 122.280 122.280 121.944 0.336 RESID 130 (L): HA 4.130 4.130 4.494 -0.364 RESID 130 (L): C 177.280 177.280 175.698 1.582 RESID 130 (L): CA 55.350 55.350 54.110 1.240 RESID 130 (L): CB 41.490 41.490 45.654 -4.165 RESID 130 (L): H 8.080 8.080 8.014 0.066 RESID 131 (G): N 107.830 107.830 109.319 -1.489 RESID 131 (G): C 175.120 175.120 174.251 0.869 RESID 131 (G): CA 45.300 45.300 44.530 0.770 RESID 131 (G): H 8.180 8.180 8.383 -0.203 RESID 132 (L): N 121.080 121.080 126.013 -4.933 RESID 132 (L): HA 3.870 3.870 4.048 -0.178 RESID 132 (L): C 178.000 178.000 178.036 -0.036 RESID 132 (L): CA 57.180 57.180 56.905 0.275 RESID 132 (L): CB 41.870 41.870 41.932 -0.062 RESID 132 (L): H 8.150 8.150 7.899 0.252 RESID 133 (T): N 111.580 111.580 109.909 1.671 RESID 133 (T): HA 3.730 3.730 4.079 -0.349 RESID 133 (T): C 176.530 176.530 176.599 -0.069 RESID 133 (T): CA 65.940 65.940 65.719 0.221 RESID 133 (T): CB 68.130 68.130 67.711 0.419 RESID 133 (T): H 7.970 7.970 8.432 -0.462 RESID 134 (Q): N 119.490 119.490 120.109 -0.619 RESID 134 (Q): HA 3.990 3.990 3.933 0.057 RESID 134 (Q): C 178.190 178.190 178.282 -0.092 RESID 134 (Q): CA 57.930 57.930 59.291 -1.361 RESID 134 (Q): CB 27.850 27.850 27.982 -0.132 RESID 134 (Q): H 7.890 7.890 8.502 -0.612 RESID 135 (L): N 120.170 120.170 118.194 1.976 RESID 135 (L): HA 3.820 3.820 3.937 -0.117 RESID 135 (L): C 177.810 177.810 178.614 -0.804 RESID 135 (L): CA 57.470 57.470 57.191 0.280 RESID 135 (L): CB 41.640 41.640 41.907 -0.267 RESID 135 (L): H 7.600 7.600 7.318 0.282 RESID 136 (F): N 111.950 111.950 113.380 -1.430 RESID 136 (F): HA 4.380 4.380 4.478 -0.098 RESID 136 (F): C 174.990 174.990 177.432 -2.442 RESID 136 (F): CA 58.450 58.450 57.651 0.798 RESID 136 (F): CB 38.570 38.570 37.777 0.793 RESID 136 (F): H 7.410 7.410 6.583 0.827 RESID 137 (A): N 120.230 120.230 122.697 -2.467 RESID 137 (A): HA 4.130 4.130 4.153 -0.023 RESID 137 (A): C 177.090 177.090 178.058 -0.968 RESID 137 (A): CA 52.580 52.580 53.687 -1.107 RESID 137 (A): CB 18.660 18.660 18.636 0.024 RESID 137 (A): H 7.330 7.330 8.527 -1.197 RESID 138 (D): N 119.830 119.830 120.748 -0.918 RESID 138 (D): HA 4.510 4.510 4.706 -0.196 RESID 138 (D): C 176.370 176.370 174.721 1.649 RESID 138 (D): CA 51.960 51.960 52.377 -0.417 RESID 138 (D): CB 41.990 41.990 41.784 0.206 RESID 138 (D): H 6.980 6.980 7.644 -0.664 RESID 139 (P): HA 4.260 4.260 4.388 -0.128 RESID 139 (P): CA 64.350 64.350 62.878 1.472 RESID 139 (P): CB 31.760 31.760 32.460 -0.700 RESID 140 (N): N 116.840 116.840 117.300 -0.460 RESID 140 (N): HA 4.840 4.840 4.478 0.362 RESID 140 (N): C 173.840 173.840 175.310 -1.470 RESID 140 (N): CA 52.380 52.380 54.201 -1.821 RESID 140 (N): CB 38.330 38.330 36.929 1.401 RESID 140 (N): H 8.670 8.670 8.687 -0.017 RESID 141 (L): N 120.290 120.290 120.211 0.079 RESID 141 (L): HA 3.790 3.790 4.544 -0.754 RESID 141 (L): C 177.120 177.120 177.498 -0.378 RESID 141 (L): CA 59.280 59.280 55.585 3.695 RESID 141 (L): CB 42.980 42.980 43.152 -0.172 RESID 141 (L): H 7.200 7.200 8.353 -1.153 RESID 142 (I): N 115.290 115.290 120.259 -4.969 RESID 142 (I): HA 3.480 3.480 3.721 -0.241 RESID 142 (I): C 177.990 177.990 177.499 0.491 RESID 142 (I): CA 62.690 62.690 65.437 -2.747 RESID 142 (I): CB 34.620 34.620 37.614 -2.994 RESID 142 (I): H 7.940 7.940 8.311 -0.371 RESID 143 (E): N 119.600 119.600 119.020 0.580 RESID 143 (E): HA 3.700 3.700 3.988 -0.288 RESID 143 (E): C 179.170 179.170 178.760 0.410 RESID 143 (E): CA 59.360 59.360 60.100 -0.740 RESID 143 (E): CB 28.520 28.520 29.207 -0.687 RESID 143 (E): H 7.970 7.970 8.552 -0.582 RESID 144 (N): N 117.170 117.170 117.853 -0.683 RESID 144 (N): HA 4.270 4.270 4.448 -0.178 RESID 144 (N): C 179.120 179.120 177.812 1.308 RESID 144 (N): CA 55.490 55.490 55.636 -0.146 RESID 144 (N): CB 36.550 36.550 37.808 -1.258 RESID 144 (N): H 8.450 8.450 8.364 0.086 RESID 145 (L): N 121.060 121.060 119.065 1.995 RESID 145 (L): HA 4.020 4.020 4.024 -0.004 RESID 145 (L): C 180.260 180.260 178.146 2.114 RESID 145 (L): CA 56.620 56.620 57.018 -0.398 RESID 145 (L): CB 41.780 41.780 41.556 0.224 RESID 145 (L): H 7.990 7.990 7.561 0.429 RESID 146 (K): N 118.960 118.960 117.384 1.576 RESID 146 (K): HA 3.610 3.610 4.005 -0.395 RESID 146 (K): C 177.390 177.390 178.094 -0.704 RESID 146 (K): CA 59.640 59.640 59.017 0.623 RESID 146 (K): CB 32.450 32.450 32.310 0.140 RESID 146 (K): H 8.250 8.250 7.773 0.477 RESID 147 (K): N 114.720 114.720 116.596 -1.876 RESID 147 (K): HA 4.110 4.110 4.242 -0.132 RESID 147 (K): C 175.880 175.880 178.130 -2.250 RESID 147 (K): CA 56.210 56.210 58.155 -1.945 RESID 147 (K): CB 33.000 33.000 32.770 0.230 RESID 147 (K): H 7.130 7.130 7.701 -0.571 RESID 148 (N): N 122.180 122.180 115.433 6.747 RESID 148 (N): HA 4.740 4.740 4.989 -0.249 RESID 148 (N): C 174.000 174.000 173.351 0.649 RESID 148 (N): CA 50.970 50.970 52.453 -1.483 RESID 148 (N): CB 38.670 38.670 39.024 -0.354 RESID 148 (N): H 6.930 6.930 7.864 -0.934 RESID 149 (P): HA 4.300 4.300 5.038 -0.738 RESID 149 (P): CA 64.610 64.610 61.695 2.915 RESID 149 (P): CB 32.000 32.000 34.127 -2.127 RESID 150 (K): N 116.060 116.060 120.815 -4.755 RESID 150 (K): HA 4.070 4.070 4.027 0.043 RESID 150 (K): C 178.240 178.240 178.666 -0.426 RESID 150 (K): CA 57.950 57.950 59.637 -1.687 RESID 150 (K): CB 32.590 32.590 31.893 0.697 RESID 150 (K): H 8.520 8.520 8.921 -0.401 RESID 151 (T): N 105.190 105.190 111.500 -6.310 RESID 151 (T): HA 4.390 4.390 4.057 0.333 RESID 151 (T): C 176.090 176.090 176.021 0.069 RESID 151 (T): CA 61.400 61.400 65.489 -4.089 RESID 151 (T): CB 69.440 69.440 68.004 1.436 RESID 151 (T): H 7.490 7.490 8.421 -0.931 RESID 152 (S): N 119.700 119.700 116.995 2.705 RESID 152 (S): HA 3.770 3.770 4.159 -0.389 RESID 152 (S): C 177.470 177.470 176.121 1.349 RESID 152 (S): CA 62.450 62.450 61.506 0.944 RESID 152 (S): CB 62.520 62.520 62.607 -0.087 RESID 152 (S): H 8.190 8.190 7.993 0.197 RESID 153 (E): N 119.870 119.870 122.673 -2.803 RESID 153 (E): HA 3.890 3.890 3.967 -0.077 RESID 153 (E): C 180.040 180.040 178.746 1.294 RESID 153 (E): CA 58.700 58.700 59.332 -0.632 RESID 153 (E): CB 28.590 28.590 29.441 -0.851 RESID 153 (E): H 8.350 8.350 7.872 0.478 RESID 154 (M): N 119.430 119.430 116.866 2.564 RESID 154 (M): HA 4.040 4.040 4.165 -0.125 RESID 154 (M): C 177.110 177.110 178.095 -0.985 RESID 154 (M): CA 58.510 58.510 58.567 -0.057 RESID 154 (M): CB 31.430 31.430 32.723 -1.293 RESID 154 (M): H 7.850 7.850 7.585 0.265 RESID 155 (M): N 112.640 112.640 114.411 -1.771 RESID 155 (M): HA 4.340 4.340 4.255 0.085 RESID 155 (M): C 175.530 175.530 177.849 -2.319 RESID 155 (M): CA 53.790 53.790 57.142 -3.353 RESID 155 (M): CB 30.380 30.380 32.119 -1.739 RESID 155 (M): H 7.200 7.200 7.350 -0.150 RESID 156 (K): N 117.050 117.050 116.697 0.353 RESID 156 (K): HA 3.960 3.960 4.267 -0.307 RESID 156 (K): C 176.120 176.120 177.188 -1.068 RESID 156 (K): CA 57.090 57.090 57.325 -0.235 RESID 156 (K): CB 31.960 31.960 32.947 -0.987 RESID 156 (K): H 7.130 7.130 7.648 -0.518 RESID 157 (D): N 119.810 119.810 118.680 1.130 RESID 157 (D): HA 4.860 4.860 4.975 -0.115 RESID 157 (D): C 174.890 174.890 174.559 0.331 RESID 157 (D): CA 50.520 50.520 54.395 -3.875 RESID 157 (D): CB 41.010 41.010 40.608 0.402 RESID 157 (D): H 7.340 7.340 7.742 -0.402 RESID 158 (P): HA 4.130 4.130 4.465 -0.335 RESID 158 (P): CA 64.270 64.270 62.966 1.304 RESID 158 (P): CB 31.770 31.770 32.373 -0.603 RESID 159 (Q): N 117.760 117.760 120.290 -2.530 RESID 159 (Q): HA 4.000 4.000 4.044 -0.044 RESID 159 (Q): C 178.740 178.740 177.937 0.803 RESID 159 (Q): CA 58.220 58.220 58.002 0.218 RESID 159 (Q): CB 27.870 27.870 28.085 -0.215 RESID 159 (Q): H 8.150 8.150 8.767 -0.617 RESID 160 (L): N 123.300 123.300 120.037 3.263 RESID 160 (L): HA 3.970 3.970 4.007 -0.037 RESID 160 (L): C 177.980 177.980 178.153 -0.173 RESID 160 (L): CA 57.050 57.050 57.269 -0.219 RESID 160 (L): CB 40.760 40.760 41.671 -0.911 RESID 160 (L): H 7.110 7.110 7.988 -0.878 RESID 161 (V): N 118.390 118.390 119.415 -1.025 RESID 161 (V): HA 3.110 3.110 3.487 -0.377 RESID 161 (V): C 176.840 176.840 177.644 -0.804 RESID 161 (V): CA 67.700 67.700 67.014 0.686 RESID 161 (V): CB 31.260 31.260 31.317 -0.057 RESID 161 (V): H 7.430 7.430 7.395 0.035 RESID 162 (A): N 117.600 117.600 121.280 -3.680 RESID 162 (A): HA 3.810 3.810 3.943 -0.133 RESID 162 (A): C 180.620 180.620 179.608 1.012 RESID 162 (A): CA 54.720 54.720 55.337 -0.617 RESID 162 (A): CB 17.490 17.490 18.093 -0.603 RESID 162 (A): H 7.500 7.500 7.771 -0.271 RESID 163 (K): N 119.880 119.880 118.479 1.401 RESID 163 (K): HA 3.570 3.570 3.980 -0.410 RESID 163 (K): C 177.800 177.800 179.118 -1.318 RESID 163 (K): CA 58.880 58.880 58.927 -0.047 RESID 163 (K): CB 31.610 31.610 32.019 -0.409 RESID 163 (K): H 7.350 7.350 7.405 -0.055 RESID 164 (L): N 118.020 118.020 119.910 -1.890 RESID 164 (L): HA 3.670 3.670 4.018 -0.348 RESID 164 (L): C 179.380 179.380 179.108 0.272 RESID 164 (L): CA 57.340 57.340 57.914 -0.574 RESID 164 (L): CB 41.660 41.660 41.683 -0.023 RESID 164 (L): H 7.660 7.660 8.196 -0.536 RESID 165 (I): N 118.070 118.070 119.288 -1.218 RESID 165 (I): HA 3.510 3.510 3.607 -0.097 RESID 165 (I): C 179.570 179.570 178.323 1.247 RESID 165 (I): CA 64.450 64.450 65.615 -1.165 RESID 165 (I): CB 37.310 37.310 37.507 -0.197 RESID 165 (I): H 8.030 8.030 7.955 0.075 RESID 166 (G): N 107.970 107.970 107.754 0.216 RESID 166 (G): C 176.470 176.470 175.603 0.867 RESID 166 (G): CA 46.410 46.410 47.016 -0.606 RESID 166 (G): H 7.590 7.590 7.684 -0.094 RESID 167 (Y): N 121.270 121.270 122.367 -1.097 RESID 167 (Y): HA 4.190 4.190 4.202 -0.012 RESID 167 (Y): C 176.470 176.470 176.222 0.248 RESID 167 (Y): CA 57.130 57.130 60.448 -3.318 RESID 167 (Y): CB 35.950 35.950 38.227 -2.277 RESID 167 (Y): H 7.350 7.350 7.857 -0.507 RESID 168 (K): N 116.520 116.520 115.917 0.603 RESID 168 (K): HA 3.820 3.820 4.063 -0.243 RESID 168 (K): C 177.810 177.810 177.924 -0.114 RESID 168 (K): CA 59.390 59.390 58.340 1.050 RESID 168 (K): CB 31.580 31.580 32.750 -1.170 RESID 168 (K): H 7.460 7.460 8.281 -0.821 RESID 169 (Q): N 113.750 113.750 116.093 -2.343 RESID 169 (Q): HA 4.220 4.220 4.153 0.067 RESID 169 (Q): C 175.840 175.840 177.407 -1.567 RESID 169 (Q): CA 56.230 56.230 58.146 -1.916 RESID 169 (Q): CB 29.290 29.290 29.381 -0.091 RESID 169 (Q): H 7.220 7.220 7.640 -0.420 RESID 170 (N): N 114.130 114.130 116.209 -2.079 RESID 170 (N): HA 5.050 5.050 4.952 0.098 RESID 170 (N): C 172.200 172.200 173.565 -1.365 RESID 170 (N): CA 50.780 50.780 53.674 -2.894 RESID 170 (N): CB 38.380 38.380 39.703 -1.323 RESID 170 (N): H 7.580 7.580 7.663 -0.083 RESID 171 (P): HA 4.130 4.130 4.673 -0.543 RESID 171 (P): CA 64.800 64.800 62.090 2.710 RESID 171 (P): CB 31.360 31.360 31.946 -0.586 RESID 172 (Q): N 115.570 115.570 122.958 -7.388 RESID 172 (Q): HA 3.770 3.770 3.778 -0.008 RESID 172 (Q): C 177.360 177.360 177.579 -0.219 RESID 172 (Q): CA 57.950 57.950 58.114 -0.164 RESID 172 (Q): CB 27.050 27.050 27.889 -0.839 RESID 172 (Q): H 8.160 8.160 8.685 -0.525 RESID 173 (A): N 121.420 121.420 121.589 -0.169 RESID 173 (A): HA 4.050 4.050 4.159 -0.109 RESID 173 (A): C 178.090 178.090 179.411 -1.321 RESID 173 (A): CA 53.490 53.490 54.285 -0.795 RESID 173 (A): CB 18.450 18.450 17.600 0.850 RESID 173 (A): H 7.470 7.470 8.260 -0.790 RESID 174 (I): N 118.050 118.050 118.771 -0.721 RESID 174 (I): HA 3.180 3.180 3.828 -0.648 RESID 174 (I): C 176.250 176.250 177.870 -1.620 RESID 174 (I): CA 64.030 64.030 64.076 -0.046 RESID 174 (I): CB 37.280 37.280 37.081 0.199 RESID 174 (I): H 7.150 7.150 7.335 -0.185 RESID 175 (G): N 105.390 105.390 106.549 -1.159 RESID 175 (G): C 174.220 174.220 176.134 -1.914 RESID 175 (G): CA 46.700 46.700 47.025 -0.325 RESID 175 (G): H 7.550 7.550 7.772 -0.222 RESID 176 (Q): N 116.230 116.230 118.775 -2.545 RESID 176 (Q): HA 4.210 4.210 4.587 -0.377 RESID 176 (Q): C 178.120 178.120 178.305 -0.185 RESID 176 (Q): CA 57.320 57.320 58.064 -0.744 RESID 176 (Q): CB 28.630 28.630 29.160 -0.530 RESID 176 (Q): H 7.390 7.390 8.073 -0.683 RESID 177 (D): N 120.000 120.000 121.073 -1.073 RESID 177 (D): HA 4.420 4.420 4.666 -0.246 RESID 177 (D): C 177.950 177.950 178.341 -0.391 RESID 177 (D): CA 55.840 55.840 55.943 -0.103 RESID 177 (D): CB 40.310 40.310 40.901 -0.591 RESID 177 (D): H 7.870 7.870 7.973 -0.103 RESID 178 (L): N 120.010 120.010 119.985 0.025 RESID 178 (L): HA 3.650 3.650 3.965 -0.315 RESID 178 (L): C 175.810 175.810 178.217 -2.407 RESID 178 (L): CA 57.620 57.620 57.882 -0.262 RESID 178 (L): CB 41.880 41.880 41.597 0.283 RESID 178 (L): H 7.860 7.860 7.760 0.100 RESID 179 (F): N 110.580 110.580 113.676 -3.096 RESID 179 (F): HA 4.230 4.230 4.300 -0.070 RESID 179 (F): C 176.370 176.370 178.337 -1.967 RESID 179 (F): CA 58.730 58.730 60.444 -1.714 RESID 179 (F): CB 38.720 38.720 38.935 -0.215 RESID 179 (F): H 7.210 7.210 8.105 -0.895 RESID 180 (T): N 108.190 108.190 110.218 -2.028 RESID 180 (T): HA 4.300 4.300 4.284 0.016 RESID 180 (T): C 174.400 174.400 175.352 -0.952 RESID 180 (T): CA 62.020 62.020 62.683 -0.663 RESID 180 (T): CB 69.730 69.730 69.940 -0.210 RESID 180 (T): H 7.550 7.550 7.515 0.035 RESID 181 (D): N 120.060 120.060 123.462 -3.402 RESID 181 (D): HA 5.020 5.020 5.128 -0.108 RESID 181 (D): C 174.120 174.120 174.817 -0.697 RESID 181 (D): CA 50.560 50.560 51.027 -0.467 RESID 181 (D): CB 41.190 41.190 42.761 -1.571 RESID 181 (D): H 7.480 7.480 8.044 -0.564 RESID 182 (P): HA 4.320 4.320 4.241 0.079 RESID 182 (P): CA 64.280 64.280 64.968 -0.688 RESID 182 (P): CB 31.980 31.980 32.307 -0.327 RESID 183 (R): N 117.660 117.660 117.308 0.352 RESID 183 (R): HA 3.960 3.960 4.072 -0.112 RESID 183 (R): C 179.030 179.030 178.531 0.499 RESID 183 (R): CA 59.000 59.000 58.820 0.180 RESID 183 (R): CB 29.750 29.750 29.531 0.219 RESID 183 (R): H 7.920 7.920 7.986 -0.066 RESID 184 (L): N 115.670 115.670 119.459 -3.789 RESID 184 (L): HA 3.850 3.850 3.981 -0.131 RESID 184 (L): C 178.770 178.770 179.119 -0.349 RESID 184 (L): CA 57.110 57.110 57.755 -0.645 RESID 184 (L): CB 41.310 41.310 41.615 -0.305 RESID 184 (L): H 7.750 7.750 8.172 -0.422 RESID 185 (M): N 118.570 118.570 116.409 2.161 RESID 185 (M): HA 4.060 4.060 4.155 -0.095 RESID 185 (M): C 177.540 177.540 178.156 -0.616 RESID 185 (M): CA 58.090 58.090 59.263 -1.173 RESID 185 (M): CB 31.270 31.270 32.266 -0.995 RESID 185 (M): H 7.590 7.590 7.666 -0.076 RESID 186 (T): N 116.390 116.390 117.541 -1.151 RESID 186 (T): HA 3.680 3.680 4.011 -0.332 RESID 186 (T): C 177.440 177.440 176.303 1.137 RESID 186 (T): CA 66.940 66.940 67.292 -0.352 RESID 186 (T): CB 68.030 68.030 68.241 -0.211 RESID 186 (T): H 7.180 7.180 7.804 -0.624 RESID 187 (I): N 123.840 123.840 122.458 1.382 RESID 187 (I): HA 3.290 3.290 3.760 -0.469 RESID 187 (I): C 176.660 176.660 178.001 -1.341 RESID 187 (I): CA 65.850 65.850 65.497 0.353 RESID 187 (I): CB 37.640 37.640 37.952 -0.312 RESID 187 (I): H 8.010 8.010 7.871 0.139 RESID 188 (M): N 118.210 118.210 118.335 -0.125 RESID 188 (M): HA 3.910 3.910 4.071 -0.161 RESID 188 (M): C 177.540 177.540 178.511 -0.971 RESID 188 (M): CA 58.530 58.530 58.106 0.424 RESID 188 (M): CB 31.200 31.200 31.085 0.115 RESID 188 (M): H 8.560 8.560 7.441 1.119 RESID 189 (A): N 119.850 119.850 122.590 -2.740 RESID 189 (A): HA 3.730 3.730 3.894 -0.164 RESID 189 (A): C 179.550 179.550 179.461 0.089 RESID 189 (A): CA 55.470 55.470 55.617 -0.146 RESID 189 (A): CB 17.640 17.640 18.157 -0.517 RESID 189 (A): H 8.210 8.210 8.182 0.028 RESID 190 (T): N 114.570 114.570 114.219 0.351 RESID 190 (T): HA 3.790 3.790 4.171 -0.381 RESID 190 (T): C 177.640 177.640 176.845 0.795 RESID 190 (T): CA 66.690 66.690 65.430 1.260 RESID 190 (T): CB 68.310 68.310 68.350 -0.040 RESID 190 (T): H 7.740 7.740 7.687 0.053 RESID 191 (L): N 122.410 122.410 122.121 0.289 RESID 191 (L): HA 3.930 3.930 3.996 -0.066 RESID 191 (L): C 178.470 178.470 179.899 -1.429 RESID 191 (L): CA 57.120 57.120 57.920 -0.800 RESID 191 (L): CB 41.830 41.830 41.818 0.012 RESID 191 (L): H 8.180 8.180 7.759 0.421 RESID 192 (M): N 115.320 115.320 117.472 -2.152 RESID 192 (M): HA 4.090 4.090 4.295 -0.205 RESID 192 (M): C 176.090 176.090 178.216 -2.126 RESID 192 (M): CA 56.390 56.390 57.627 -1.237 RESID 192 (M): CB 33.770 33.770 31.887 1.883 RESID 192 (M): H 7.880 7.880 8.683 -0.803 RESID 193 (G): N 107.490 107.490 105.171 2.319 RESID 193 (G): C 174.390 174.390 174.792 -0.402 RESID 193 (G): CA 45.880 45.880 45.180 0.700 RESID 193 (G): H 7.580 7.580 8.129 -0.549 RESID 194 (V): N 118.520 118.520 116.890 1.630 RESID 194 (V): HA 3.940 3.940 3.610 0.330 RESID 194 (V): C 174.760 174.760 174.877 -0.117 RESID 194 (V): CA 61.510 61.510 64.087 -2.577 RESID 194 (V): CB 32.670 32.670 30.541 2.129 RESID 194 (V): H 7.840 7.840 7.450 0.390 RESID 195 (D): N 124.550 124.550 118.726 5.824 RESID 195 (D): HA 4.430 4.430 4.775 -0.345 RESID 195 (D): C 175.140 175.140 175.213 -0.073 RESID 195 (D): CA 53.760 53.760 53.969 -0.209 RESID 195 (D): CB 40.920 40.920 42.683 -1.763 RESID 195 (D): H 8.400 8.400 7.610 0.790 RESID 196 (L): N 123.930 123.930 120.718 3.212 RESID 196 (L): HA 4.200 4.200 3.912 0.288 RESID 196 (L): C 175.950 175.950 176.079 -0.129 RESID 196 (L): CA 54.380 54.380 55.077 -0.697 RESID 196 (L): CB 41.610 41.610 41.834 -0.224 RESID 196 (L): H 8.160 8.160 8.433 -0.273 N HA C CA CB H RESID 129 (D): 1.064 -0.031 1.285 -0.986 -0.296 -0.022 RESID 130 (L): 0.336 -0.364 1.582 1.240 -4.165 0.066 RESID 131 (G): -1.489 ----- 0.869 0.770 ----- -0.203 RESID 132 (L): -4.933 -0.178 -0.036 0.275 -0.062 0.252 RESID 133 (T): 1.671 -0.349 -0.069 0.221 0.419 -0.462 RESID 134 (Q): -0.619 0.057 -0.092 -1.361 -0.132 -0.612 RESID 135 (L): 1.976 -0.117 -0.804 0.280 -0.267 0.282 RESID 136 (F): -1.430 -0.098 -2.442 0.798 0.793 0.827 RESID 137 (A): -2.467 -0.023 -0.968 -1.107 0.024 -1.197 RESID 138 (D): -0.918 -0.196 1.649 -0.417 0.206 -0.664 RESID 139 (P): ----- -0.128 ----- 1.472 -0.700 ----- RESID 140 (N): -0.460 0.362 -1.470 -1.821 1.401 -0.017 RESID 141 (L): 0.079 -0.754 -0.378 3.695 -0.172 -1.153 RESID 142 (I): -4.969 -0.241 0.491 -2.747 -2.994 -0.371 RESID 143 (E): 0.580 -0.288 0.410 -0.740 -0.687 -0.582 RESID 144 (N): -0.683 -0.178 1.308 -0.146 -1.258 0.086 RESID 145 (L): 1.995 -0.004 2.114 -0.398 0.224 0.429 RESID 146 (K): 1.576 -0.395 -0.704 0.623 0.140 0.477 RESID 147 (K): -1.876 -0.132 -2.250 -1.945 0.230 -0.571 RESID 148 (N): 6.747 -0.249 0.649 -1.483 -0.354 -0.934 RESID 149 (P): ----- -0.738 ----- 2.915 -2.127 ----- RESID 150 (K): -4.755 0.043 -0.426 -1.687 0.697 -0.401 RESID 151 (T): -6.310 0.333 0.069 -4.089 1.436 -0.931 RESID 152 (S): 2.705 -0.389 1.349 0.944 -0.087 0.197 RESID 153 (E): -2.803 -0.077 1.294 -0.632 -0.851 0.478 RESID 154 (M): 2.564 -0.125 -0.985 -0.057 -1.293 0.265 RESID 155 (M): -1.771 0.085 -2.319 -3.353 -1.739 -0.150 RESID 156 (K): 0.353 -0.307 -1.068 -0.235 -0.987 -0.518 RESID 157 (D): 1.130 -0.115 0.331 -3.875 0.402 -0.402 RESID 158 (P): ----- -0.335 ----- 1.304 -0.603 ----- RESID 159 (Q): -2.530 -0.044 0.803 0.218 -0.215 -0.617 RESID 160 (L): 3.263 -0.037 -0.173 -0.219 -0.911 -0.878 RESID 161 (V): -1.025 -0.377 -0.804 0.686 -0.057 0.035 RESID 162 (A): -3.680 -0.133 1.012 -0.617 -0.603 -0.271 RESID 163 (K): 1.401 -0.410 -1.318 -0.047 -0.409 -0.055 RESID 164 (L): -1.890 -0.348 0.272 -0.574 -0.023 -0.536 RESID 165 (I): -1.218 -0.097 1.247 -1.165 -0.197 0.075 RESID 166 (G): 0.216 ----- 0.867 -0.606 ----- -0.094 RESID 167 (Y): -1.097 -0.012 0.248 -3.318 -2.277 -0.507 RESID 168 (K): 0.603 -0.243 -0.114 1.050 -1.170 -0.821 RESID 169 (Q): -2.343 0.067 -1.567 -1.916 -0.091 -0.420 RESID 170 (N): -2.079 0.098 -1.365 -2.894 -1.323 -0.083 RESID 171 (P): ----- -0.543 ----- 2.710 -0.586 ----- RESID 172 (Q): -7.388 -0.008 -0.219 -0.164 -0.839 -0.525 RESID 173 (A): -0.169 -0.109 -1.321 -0.795 0.850 -0.790 RESID 174 (I): -0.721 -0.648 -1.620 -0.046 0.199 -0.185 RESID 175 (G): -1.159 ----- -1.914 -0.325 ----- -0.222 RESID 176 (Q): -2.545 -0.377 -0.185 -0.744 -0.530 -0.683 RESID 177 (D): -1.073 -0.246 -0.391 -0.103 -0.591 -0.103 RESID 178 (L): 0.025 -0.315 -2.407 -0.262 0.283 0.100 RESID 179 (F): -3.096 -0.070 -1.967 -1.714 -0.215 -0.895 RESID 180 (T): -2.028 0.016 -0.952 -0.663 -0.210 0.035 RESID 181 (D): -3.402 -0.108 -0.697 -0.467 -1.571 -0.564 RESID 182 (P): ----- 0.079 ----- -0.688 -0.327 ----- RESID 183 (R): 0.352 -0.112 0.499 0.180 0.219 -0.066 RESID 184 (L): -3.789 -0.131 -0.349 -0.645 -0.305 -0.422 RESID 185 (M): 2.161 -0.095 -0.616 -1.173 -0.995 -0.076 RESID 186 (T): -1.151 -0.332 1.137 -0.352 -0.211 -0.624 RESID 187 (I): 1.382 -0.469 -1.341 0.353 -0.312 0.139 RESID 188 (M): -0.125 -0.161 -0.971 0.424 0.115 1.119 RESID 189 (A): -2.740 -0.164 0.089 -0.146 -0.517 0.028 RESID 190 (T): 0.351 -0.381 0.795 1.260 -0.040 0.053 RESID 191 (L): 0.289 -0.066 -1.429 -0.800 0.012 0.421 RESID 192 (M): -2.152 -0.205 -2.126 -1.237 1.883 -0.803 RESID 193 (G): 2.319 ----- -0.402 0.700 ----- -0.549 RESID 194 (V): 1.630 0.330 -0.117 -2.577 2.129 0.390 RESID 195 (D): 5.824 -0.345 -0.073 -0.209 -1.763 0.790 RESID 196 (L): 3.212 0.288 -0.129 -0.697 -0.224 -0.273 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 63 Average Difference: 0.589 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 73 Average Difference: 0.168 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 63 Average Difference: 0.289 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 69 Average Difference: 0.429 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 65 Average Difference: 0.369 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 63 Average Difference: 0.218 +/- 0.486 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.440 -0.220 RESID 128 (P): CA 63.320 63.320 62.999 0.321 RESID 128 (P): CB 31.680 31.680 31.904 -0.224 RESID 129 (D): N 119.320 119.320 120.192 -0.872 RESID 129 (D): HA 4.400 4.400 4.414 -0.014 RESID 129 (D): C 176.120 176.120 174.836 1.284 RESID 129 (D): CA 54.050 54.050 54.883 -0.833 RESID 129 (D): CB 40.770 40.770 40.818 -0.048 RESID 129 (D): H 8.310 8.310 8.593 -0.283 RESID 130 (L): N 122.280 122.280 121.871 0.409 RESID 130 (L): HA 4.130 4.130 4.549 -0.419 RESID 130 (L): C 177.280 177.280 176.109 1.171 RESID 130 (L): CA 55.350 55.350 53.933 1.417 RESID 130 (L): CB 41.490 41.490 45.518 -4.028 RESID 130 (L): H 8.080 8.080 7.900 0.180 RESID 131 (G): N 107.830 107.830 107.747 0.083 RESID 131 (G): C 175.120 175.120 173.177 1.943 RESID 131 (G): CA 45.300 45.300 45.484 -0.184 RESID 131 (G): H 8.180 8.180 8.320 -0.140 RESID 132 (L): N 121.080 121.080 116.452 4.628 RESID 132 (L): HA 3.870 3.870 4.502 -0.632 RESID 132 (L): C 178.000 178.000 177.695 0.305 RESID 132 (L): CA 57.180 57.180 53.455 3.725 RESID 132 (L): CB 41.870 41.870 44.591 -2.721 RESID 132 (L): H 8.150 8.150 7.444 0.706 RESID 133 (T): N 111.580 111.580 113.474 -1.894 RESID 133 (T): HA 3.730 3.730 3.973 -0.243 RESID 133 (T): C 176.530 176.530 176.075 0.455 RESID 133 (T): CA 65.940 65.940 66.225 -0.285 RESID 133 (T): CB 68.130 68.130 68.822 -0.692 RESID 133 (T): H 7.970 7.970 8.658 -0.688 RESID 134 (Q): N 119.490 119.490 121.215 -1.725 RESID 134 (Q): HA 3.990 3.990 3.933 0.057 RESID 134 (Q): C 178.190 178.190 178.303 -0.113 RESID 134 (Q): CA 57.930 57.930 58.650 -0.720 RESID 134 (Q): CB 27.850 27.850 27.956 -0.106 RESID 134 (Q): H 7.890 7.890 8.395 -0.504 RESID 135 (L): N 120.170 120.170 118.013 2.157 RESID 135 (L): HA 3.820 3.820 3.935 -0.115 RESID 135 (L): C 177.810 177.810 178.409 -0.599 RESID 135 (L): CA 57.470 57.470 57.166 0.304 RESID 135 (L): CB 41.640 41.640 41.935 -0.295 RESID 135 (L): H 7.600 7.600 7.251 0.349 RESID 136 (F): N 111.950 111.950 113.028 -1.078 RESID 136 (F): HA 4.380 4.380 4.386 -0.006 RESID 136 (F): C 174.990 174.990 177.131 -2.141 RESID 136 (F): CA 58.450 58.450 57.375 1.075 RESID 136 (F): CB 38.570 38.570 37.954 0.616 RESID 136 (F): H 7.410 7.410 6.594 0.816 RESID 137 (A): N 120.230 120.230 122.098 -1.868 RESID 137 (A): HA 4.130 4.130 4.055 0.075 RESID 137 (A): C 177.090 177.090 178.167 -1.077 RESID 137 (A): CA 52.580 52.580 53.515 -0.935 RESID 137 (A): CB 18.660 18.660 18.745 -0.085 RESID 137 (A): H 7.330 7.330 8.465 -1.135 RESID 138 (D): N 119.830 119.830 120.682 -0.852 RESID 138 (D): HA 4.510 4.510 4.681 -0.171 RESID 138 (D): C 176.370 176.370 174.913 1.457 RESID 138 (D): CA 51.960 51.960 52.518 -0.558 RESID 138 (D): CB 41.990 41.990 41.715 0.275 RESID 138 (D): H 6.980 6.980 7.655 -0.675 RESID 139 (P): HA 4.260 4.260 4.406 -0.146 RESID 139 (P): CA 64.350 64.350 63.066 1.284 RESID 139 (P): CB 31.760 31.760 32.459 -0.699 RESID 140 (N): N 116.840 116.840 117.917 -1.077 RESID 140 (N): HA 4.840 4.840 4.470 0.370 RESID 140 (N): C 173.840 173.840 175.600 -1.760 RESID 140 (N): CA 52.380 52.380 54.049 -1.669 RESID 140 (N): CB 38.330 38.330 36.740 1.590 RESID 140 (N): H 8.670 8.670 8.727 -0.057 RESID 141 (L): N 120.290 120.290 119.959 0.331 RESID 141 (L): HA 3.790 3.790 4.544 -0.754 RESID 141 (L): C 177.120 177.120 177.479 -0.359 RESID 141 (L): CA 59.280 59.280 55.488 3.792 RESID 141 (L): CB 42.980 42.980 43.144 -0.164 RESID 141 (L): H 7.200 7.200 8.264 -1.064 RESID 142 (I): N 115.290 115.290 120.720 -5.430 RESID 142 (I): HA 3.480 3.480 3.661 -0.181 RESID 142 (I): C 177.990 177.990 177.480 0.510 RESID 142 (I): CA 62.690 62.690 65.409 -2.719 RESID 142 (I): CB 34.620 34.620 37.755 -3.135 RESID 142 (I): H 7.940 7.940 8.443 -0.503 RESID 143 (E): N 119.600 119.600 119.081 0.519 RESID 143 (E): HA 3.700 3.700 3.990 -0.290 RESID 143 (E): C 179.170 179.170 178.776 0.394 RESID 143 (E): CA 59.360 59.360 60.170 -0.810 RESID 143 (E): CB 28.520 28.520 29.199 -0.679 RESID 143 (E): H 7.970 7.970 8.573 -0.603 RESID 144 (N): N 117.170 117.170 117.906 -0.736 RESID 144 (N): HA 4.270 4.270 4.452 -0.182 RESID 144 (N): C 179.120 179.120 177.812 1.308 RESID 144 (N): CA 55.490 55.490 55.653 -0.162 RESID 144 (N): CB 36.550 36.550 37.817 -1.267 RESID 144 (N): H 8.450 8.450 8.372 0.078 RESID 145 (L): N 121.060 121.060 120.181 0.879 RESID 145 (L): HA 4.020 4.020 3.992 0.028 RESID 145 (L): C 180.260 180.260 178.499 1.761 RESID 145 (L): CA 56.620 56.620 57.398 -0.778 RESID 145 (L): CB 41.780 41.780 41.527 0.253 RESID 145 (L): H 7.990 7.990 7.541 0.449 RESID 146 (K): N 118.960 118.960 118.445 0.515 RESID 146 (K): HA 3.610 3.610 3.950 -0.340 RESID 146 (K): C 177.390 177.390 178.686 -1.296 RESID 146 (K): CA 59.640 59.640 59.539 0.101 RESID 146 (K): CB 32.450 32.450 32.307 0.143 RESID 146 (K): H 8.250 8.250 8.013 0.237 RESID 147 (K): N 114.720 114.720 116.816 -2.096 RESID 147 (K): HA 4.110 4.110 4.224 -0.114 RESID 147 (K): C 175.880 175.880 178.493 -2.613 RESID 147 (K): CA 56.210 56.210 58.411 -2.201 RESID 147 (K): CB 33.000 33.000 32.751 0.249 RESID 147 (K): H 7.130 7.130 7.577 -0.447 RESID 148 (N): N 122.180 122.180 115.671 6.509 RESID 148 (N): HA 4.740 4.740 4.955 -0.215 RESID 148 (N): C 174.000 174.000 173.273 0.727 RESID 148 (N): CA 50.970 50.970 52.516 -1.546 RESID 148 (N): CB 38.670 38.670 39.060 -0.390 RESID 148 (N): H 6.930 6.930 7.872 -0.942 RESID 149 (P): HA 4.300 4.300 4.736 -0.436 RESID 149 (P): CA 64.610 64.610 61.888 2.722 RESID 149 (P): CB 32.000 32.000 34.327 -2.327 RESID 150 (K): N 116.060 116.060 121.247 -5.187 RESID 150 (K): HA 4.070 4.070 3.939 0.131 RESID 150 (K): C 178.240 178.240 178.575 -0.335 RESID 150 (K): CA 57.950 57.950 59.920 -1.970 RESID 150 (K): CB 32.590 32.590 31.846 0.744 RESID 150 (K): H 8.520 8.520 8.820 -0.300 RESID 151 (T): N 105.190 105.190 109.933 -4.743 RESID 151 (T): HA 4.390 4.390 4.047 0.343 RESID 151 (T): C 176.090 176.090 176.375 -0.285 RESID 151 (T): CA 61.400 61.400 64.674 -3.274 RESID 151 (T): CB 69.440 69.440 67.767 1.673 RESID 151 (T): H 7.490 7.490 8.150 -0.660 RESID 152 (S): N 119.700 119.700 116.421 3.279 RESID 152 (S): HA 3.770 3.770 4.141 -0.371 RESID 152 (S): C 177.470 177.470 175.990 1.480 RESID 152 (S): CA 62.450 62.450 61.319 1.131 RESID 152 (S): CB 62.520 62.520 62.707 -0.187 RESID 152 (S): H 8.190 8.190 7.929 0.261 RESID 153 (E): N 119.870 119.870 122.777 -2.907 RESID 153 (E): HA 3.890 3.890 3.962 -0.072 RESID 153 (E): C 180.040 180.040 178.709 1.331 RESID 153 (E): CA 58.700 58.700 59.367 -0.667 RESID 153 (E): CB 28.590 28.590 29.456 -0.866 RESID 153 (E): H 8.350 8.350 7.781 0.569 RESID 154 (M): N 119.430 119.430 117.032 2.398 RESID 154 (M): HA 4.040 4.040 4.167 -0.127 RESID 154 (M): C 177.110 177.110 178.141 -1.031 RESID 154 (M): CA 58.510 58.510 58.657 -0.147 RESID 154 (M): CB 31.430 31.430 32.735 -1.305 RESID 154 (M): H 7.850 7.850 7.639 0.211 RESID 155 (M): N 112.640 112.640 114.372 -1.732 RESID 155 (M): HA 4.340 4.340 4.270 0.070 RESID 155 (M): C 175.530 175.530 177.874 -2.344 RESID 155 (M): CA 53.790 53.790 57.258 -3.468 RESID 155 (M): CB 30.380 30.380 31.907 -1.527 RESID 155 (M): H 7.200 7.200 7.344 -0.144 RESID 156 (K): N 117.050 117.050 116.875 0.175 RESID 156 (K): HA 3.960 3.960 4.286 -0.326 RESID 156 (K): C 176.120 176.120 177.092 -0.972 RESID 156 (K): CA 57.090 57.090 57.554 -0.464 RESID 156 (K): CB 31.960 31.960 32.988 -1.028 RESID 156 (K): H 7.130 7.130 7.694 -0.564 RESID 157 (D): N 119.810 119.810 118.636 1.174 RESID 157 (D): HA 4.860 4.860 4.977 -0.117 RESID 157 (D): C 174.890 174.890 174.531 0.359 RESID 157 (D): CA 50.520 50.520 54.517 -3.997 RESID 157 (D): CB 41.010 41.010 40.872 0.138 RESID 157 (D): H 7.340 7.340 7.731 -0.391 RESID 158 (P): HA 4.130 4.130 4.458 -0.328 RESID 158 (P): CA 64.270 64.270 62.995 1.274 RESID 158 (P): CB 31.770 31.770 32.367 -0.597 RESID 159 (Q): N 117.760 117.760 120.270 -2.510 RESID 159 (Q): HA 4.000 4.000 4.040 -0.040 RESID 159 (Q): C 178.740 178.740 177.948 0.792 RESID 159 (Q): CA 58.220 58.220 58.050 0.170 RESID 159 (Q): CB 27.870 27.870 28.081 -0.211 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.198 3.102 RESID 160 (L): HA 3.970 3.970 4.025 -0.055 RESID 160 (L): C 177.980 177.980 178.181 -0.201 RESID 160 (L): CA 57.050 57.050 57.294 -0.244 RESID 160 (L): CB 40.760 40.760 41.638 -0.878 RESID 160 (L): H 7.110 7.110 7.990 -0.880 RESID 161 (V): N 118.390 118.390 119.324 -0.934 RESID 161 (V): HA 3.110 3.110 3.550 -0.440 RESID 161 (V): C 176.840 176.840 177.942 -1.102 RESID 161 (V): CA 67.700 67.700 66.647 1.054 RESID 161 (V): CB 31.260 31.260 30.608 0.652 RESID 161 (V): H 7.430 7.430 7.437 -0.007 RESID 162 (A): N 117.600 117.600 121.710 -4.110 RESID 162 (A): HA 3.810 3.810 3.940 -0.130 RESID 162 (A): C 180.620 180.620 179.722 0.898 RESID 162 (A): CA 54.720 54.720 55.370 -0.649 RESID 162 (A): CB 17.490 17.490 18.200 -0.710 RESID 162 (A): H 7.500 7.500 7.830 -0.330 RESID 163 (K): N 119.880 119.880 118.518 1.362 RESID 163 (K): HA 3.570 3.570 3.986 -0.416 RESID 163 (K): C 177.800 177.800 179.121 -1.321 RESID 163 (K): CA 58.880 58.880 58.933 -0.053 RESID 163 (K): CB 31.610 31.610 32.034 -0.424 RESID 163 (K): H 7.350 7.350 7.416 -0.066 RESID 164 (L): N 118.020 118.020 120.034 -2.014 RESID 164 (L): HA 3.670 3.670 4.066 -0.396 RESID 164 (L): C 179.380 179.380 179.219 0.161 RESID 164 (L): CA 57.340 57.340 57.776 -0.436 RESID 164 (L): CB 41.660 41.660 41.707 -0.047 RESID 164 (L): H 7.660 7.660 8.166 -0.506 RESID 165 (I): N 118.070 118.070 118.291 -0.221 RESID 165 (I): HA 3.510 3.510 3.649 -0.139 RESID 165 (I): C 179.570 179.570 178.235 1.335 RESID 165 (I): CA 64.450 64.450 65.525 -1.075 RESID 165 (I): CB 37.310 37.310 37.464 -0.154 RESID 165 (I): H 8.030 8.030 8.009 0.021 RESID 166 (G): N 107.970 107.970 107.963 0.007 RESID 166 (G): C 176.470 176.470 175.718 0.752 RESID 166 (G): CA 46.410 46.410 46.962 -0.552 RESID 166 (G): H 7.590 7.590 7.627 -0.037 RESID 167 (Y): N 121.270 121.270 122.372 -1.102 RESID 167 (Y): HA 4.190 4.190 4.211 -0.021 RESID 167 (Y): C 176.470 176.470 176.234 0.236 RESID 167 (Y): CA 57.130 57.130 60.448 -3.318 RESID 167 (Y): CB 35.950 35.950 38.236 -2.286 RESID 167 (Y): H 7.350 7.350 7.882 -0.532 RESID 168 (K): N 116.520 116.520 116.001 0.519 RESID 168 (K): HA 3.820 3.820 4.073 -0.253 RESID 168 (K): C 177.810 177.810 177.912 -0.102 RESID 168 (K): CA 59.390 59.390 58.360 1.030 RESID 168 (K): CB 31.580 31.580 32.778 -1.198 RESID 168 (K): H 7.460 7.460 8.293 -0.833 RESID 169 (Q): N 113.750 113.750 116.097 -2.347 RESID 169 (Q): HA 4.220 4.220 4.159 0.061 RESID 169 (Q): C 175.840 175.840 177.326 -1.486 RESID 169 (Q): CA 56.230 56.230 58.199 -1.969 RESID 169 (Q): CB 29.290 29.290 29.424 -0.134 RESID 169 (Q): H 7.220 7.220 7.621 -0.401 RESID 170 (N): N 114.130 114.130 116.098 -1.968 RESID 170 (N): HA 5.050 5.050 4.952 0.098 RESID 170 (N): C 172.200 172.200 173.538 -1.338 RESID 170 (N): CA 50.780 50.780 53.946 -3.166 RESID 170 (N): CB 38.380 38.380 39.789 -1.409 RESID 170 (N): H 7.580 7.580 7.624 -0.044 RESID 171 (P): HA 4.130 4.130 4.649 -0.519 RESID 171 (P): CA 64.800 64.800 62.083 2.717 RESID 171 (P): CB 31.360 31.360 31.917 -0.557 RESID 172 (Q): N 115.570 115.570 124.359 -8.789 RESID 172 (Q): HA 3.770 3.770 3.767 0.003 RESID 172 (Q): C 177.360 177.360 177.726 -0.366 RESID 172 (Q): CA 57.950 57.950 58.151 -0.201 RESID 172 (Q): CB 27.050 27.050 27.817 -0.766 RESID 172 (Q): H 8.160 8.160 8.565 -0.405 RESID 173 (A): N 121.420 121.420 121.890 -0.470 RESID 173 (A): HA 4.050 4.050 4.158 -0.108 RESID 173 (A): C 178.090 178.090 179.515 -1.425 RESID 173 (A): CA 53.490 53.490 53.959 -0.469 RESID 173 (A): CB 18.450 18.450 17.647 0.803 RESID 173 (A): H 7.470 7.470 8.106 -0.636 RESID 174 (I): N 118.050 118.050 118.653 -0.603 RESID 174 (I): HA 3.180 3.180 3.863 -0.683 RESID 174 (I): C 176.250 176.250 177.859 -1.609 RESID 174 (I): CA 64.030 64.030 64.033 -0.003 RESID 174 (I): CB 37.280 37.280 37.086 0.194 RESID 174 (I): H 7.150 7.150 7.343 -0.193 RESID 175 (G): N 105.390 105.390 106.668 -1.278 RESID 175 (G): C 174.220 174.220 176.002 -1.782 RESID 175 (G): CA 46.700 46.700 47.035 -0.334 RESID 175 (G): H 7.550 7.550 7.778 -0.228 RESID 176 (Q): N 116.230 116.230 118.655 -2.425 RESID 176 (Q): HA 4.210 4.210 4.555 -0.345 RESID 176 (Q): C 178.120 178.120 178.298 -0.178 RESID 176 (Q): CA 57.320 57.320 57.990 -0.670 RESID 176 (Q): CB 28.630 28.630 29.201 -0.571 RESID 176 (Q): H 7.390 7.390 8.021 -0.631 RESID 177 (D): N 120.000 120.000 121.010 -1.010 RESID 177 (D): HA 4.420 4.420 4.638 -0.218 RESID 177 (D): C 177.950 177.950 178.309 -0.359 RESID 177 (D): CA 55.840 55.840 56.005 -0.166 RESID 177 (D): CB 40.310 40.310 40.848 -0.538 RESID 177 (D): H 7.870 7.870 7.903 -0.033 RESID 178 (L): N 120.010 120.010 120.426 -0.416 RESID 178 (L): HA 3.650 3.650 3.986 -0.336 RESID 178 (L): C 175.810 175.810 178.261 -2.451 RESID 178 (L): CA 57.620 57.620 57.827 -0.207 RESID 178 (L): CB 41.880 41.880 41.702 0.178 RESID 178 (L): H 7.860 7.860 7.615 0.245 RESID 179 (F): N 110.580 110.580 113.809 -3.229 RESID 179 (F): HA 4.230 4.230 4.333 -0.103 RESID 179 (F): C 176.370 176.370 178.060 -1.690 RESID 179 (F): CA 58.730 58.730 60.438 -1.708 RESID 179 (F): CB 38.720 38.720 38.843 -0.123 RESID 179 (F): H 7.210 7.210 7.987 -0.777 RESID 180 (T): N 108.190 108.190 108.146 0.044 RESID 180 (T): HA 4.300 4.300 4.329 -0.029 RESID 180 (T): C 174.400 174.400 174.684 -0.284 RESID 180 (T): CA 62.020 62.020 63.120 -1.100 RESID 180 (T): CB 69.730 69.730 69.678 0.052 RESID 180 (T): H 7.550 7.550 7.469 0.081 RESID 181 (D): N 120.060 120.060 122.644 -2.584 RESID 181 (D): HA 5.020 5.020 5.060 -0.040 RESID 181 (D): C 174.120 174.120 175.356 -1.236 RESID 181 (D): CA 50.560 50.560 50.620 -0.060 RESID 181 (D): CB 41.190 41.190 43.293 -2.103 RESID 181 (D): H 7.480 7.480 7.929 -0.449 RESID 182 (P): HA 4.320 4.320 4.320 0.000 RESID 182 (P): CA 64.280 64.280 64.911 -0.631 RESID 182 (P): CB 31.980 31.980 32.604 -0.624 RESID 183 (R): N 117.660 117.660 118.367 -0.707 RESID 183 (R): HA 3.960 3.960 4.098 -0.138 RESID 183 (R): C 179.030 179.030 178.676 0.354 RESID 183 (R): CA 59.000 59.000 58.803 0.197 RESID 183 (R): CB 29.750 29.750 29.346 0.404 RESID 183 (R): H 7.920 7.920 8.095 -0.175 RESID 184 (L): N 115.670 115.670 119.473 -3.803 RESID 184 (L): HA 3.850 3.850 3.952 -0.102 RESID 184 (L): C 178.770 178.770 179.108 -0.338 RESID 184 (L): CA 57.110 57.110 57.749 -0.639 RESID 184 (L): CB 41.310 41.310 41.590 -0.280 RESID 184 (L): H 7.750 7.750 8.177 -0.427 RESID 185 (M): N 118.570 118.570 116.408 2.162 RESID 185 (M): HA 4.060 4.060 4.141 -0.081 RESID 185 (M): C 177.540 177.540 178.142 -0.602 RESID 185 (M): CA 58.090 58.090 59.340 -1.250 RESID 185 (M): CB 31.270 31.270 32.190 -0.920 RESID 185 (M): H 7.590 7.590 7.678 -0.087 RESID 186 (T): N 116.390 116.390 117.045 -0.655 RESID 186 (T): HA 3.680 3.680 4.023 -0.343 RESID 186 (T): C 177.440 177.440 176.418 1.022 RESID 186 (T): CA 66.940 66.940 67.346 -0.406 RESID 186 (T): CB 68.030 68.030 68.160 -0.130 RESID 186 (T): H 7.180 7.180 7.771 -0.591 RESID 187 (I): N 123.840 123.840 121.978 1.862 RESID 187 (I): HA 3.290 3.290 3.754 -0.464 RESID 187 (I): C 176.660 176.660 178.079 -1.419 RESID 187 (I): CA 65.850 65.850 65.463 0.387 RESID 187 (I): CB 37.640 37.640 37.813 -0.173 RESID 187 (I): H 8.010 8.010 7.841 0.169 RESID 188 (M): N 118.210 118.210 118.385 -0.175 RESID 188 (M): HA 3.910 3.910 4.011 -0.101 RESID 188 (M): C 177.540 177.540 178.392 -0.852 RESID 188 (M): CA 58.530 58.530 58.900 -0.370 RESID 188 (M): CB 31.200 31.200 31.576 -0.376 RESID 188 (M): H 8.560 8.560 7.416 1.144 RESID 189 (A): N 119.850 119.850 122.073 -2.223 RESID 189 (A): HA 3.730 3.730 3.902 -0.172 RESID 189 (A): C 179.550 179.550 179.266 0.284 RESID 189 (A): CA 55.470 55.470 55.446 0.024 RESID 189 (A): CB 17.640 17.640 18.180 -0.540 RESID 189 (A): H 8.210 8.210 8.181 0.029 RESID 190 (T): N 114.570 114.570 113.825 0.745 RESID 190 (T): HA 3.790 3.790 3.920 -0.130 RESID 190 (T): C 177.640 177.640 176.954 0.686 RESID 190 (T): CA 66.690 66.690 66.214 0.476 RESID 190 (T): CB 68.310 68.310 68.564 -0.255 RESID 190 (T): H 7.740 7.740 7.575 0.165 RESID 191 (L): N 122.410 122.410 121.448 0.962 RESID 191 (L): HA 3.930 3.930 3.988 -0.058 RESID 191 (L): C 178.470 178.470 179.546 -1.076 RESID 191 (L): CA 57.120 57.120 57.969 -0.849 RESID 191 (L): CB 41.830 41.830 41.797 0.033 RESID 191 (L): H 8.180 8.180 7.575 0.605 RESID 192 (M): N 115.320 115.320 117.211 -1.891 RESID 192 (M): HA 4.090 4.090 4.297 -0.207 RESID 192 (M): C 176.090 176.090 178.344 -2.254 RESID 192 (M): CA 56.390 56.390 57.648 -1.258 RESID 192 (M): CB 33.770 33.770 32.243 1.527 RESID 192 (M): H 7.880 7.880 8.515 -0.635 RESID 193 (G): N 107.490 107.490 105.861 1.629 RESID 193 (G): C 174.390 174.390 175.072 -0.682 RESID 193 (G): CA 45.880 45.880 45.658 0.222 RESID 193 (G): H 7.580 7.580 8.293 -0.713 RESID 194 (V): N 118.520 118.520 115.672 2.848 RESID 194 (V): HA 3.940 3.940 3.573 0.367 RESID 194 (V): C 174.760 174.760 175.431 -0.671 RESID 194 (V): CA 61.510 61.510 63.998 -2.488 RESID 194 (V): CB 32.670 32.670 29.525 3.145 RESID 194 (V): H 7.840 7.840 7.760 0.080 RESID 195 (D): N 124.550 124.550 119.728 4.822 RESID 195 (D): HA 4.430 4.430 4.867 -0.437 RESID 195 (D): C 175.140 175.140 176.169 -1.029 RESID 195 (D): CA 53.760 53.760 53.609 0.151 RESID 195 (D): CB 40.920 40.920 42.167 -1.247 RESID 195 (D): H 8.400 8.400 7.896 0.504 RESID 196 (L): N 123.930 123.930 120.933 2.997 RESID 196 (L): HA 4.200 4.200 4.483 -0.283 RESID 196 (L): C 175.950 175.950 175.906 0.044 RESID 196 (L): CA 54.380 54.380 54.464 -0.084 RESID 196 (L): CB 41.610 41.610 45.017 -3.407 RESID 196 (L): H 8.160 8.160 8.143 0.017 N HA C CA CB H RESID 129 (D): -0.872 -0.014 1.284 -0.833 -0.048 -0.283 RESID 130 (L): 0.409 -0.419 1.171 1.417 -4.028 0.180 RESID 131 (G): 0.083 ----- 1.943 -0.184 ----- -0.140 RESID 132 (L): 4.628 -0.632 0.305 3.725 -2.721 0.706 RESID 133 (T): -1.894 -0.243 0.455 -0.285 -0.692 -0.688 RESID 134 (Q): -1.725 0.057 -0.113 -0.720 -0.106 -0.504 RESID 135 (L): 2.157 -0.115 -0.599 0.304 -0.295 0.349 RESID 136 (F): -1.078 -0.006 -2.141 1.075 0.616 0.816 RESID 137 (A): -1.868 0.075 -1.077 -0.935 -0.085 -1.135 RESID 138 (D): -0.852 -0.171 1.457 -0.558 0.275 -0.675 RESID 139 (P): ----- -0.146 ----- 1.284 -0.699 ----- RESID 140 (N): -1.077 0.370 -1.760 -1.669 1.590 -0.057 RESID 141 (L): 0.331 -0.754 -0.359 3.792 -0.164 -1.064 RESID 142 (I): -5.430 -0.181 0.510 -2.719 -3.135 -0.503 RESID 143 (E): 0.519 -0.290 0.394 -0.810 -0.679 -0.603 RESID 144 (N): -0.736 -0.182 1.308 -0.162 -1.267 0.078 RESID 145 (L): 0.879 0.028 1.761 -0.778 0.253 0.449 RESID 146 (K): 0.515 -0.340 -1.296 0.101 0.143 0.237 RESID 147 (K): -2.096 -0.114 -2.613 -2.201 0.249 -0.447 RESID 148 (N): 6.509 -0.215 0.727 -1.546 -0.390 -0.942 RESID 149 (P): ----- -0.436 ----- 2.722 -2.327 ----- RESID 150 (K): -5.187 0.131 -0.335 -1.970 0.744 -0.300 RESID 151 (T): -4.743 0.343 -0.285 -3.274 1.673 -0.660 RESID 152 (S): 3.279 -0.371 1.480 1.131 -0.187 0.261 RESID 153 (E): -2.907 -0.072 1.331 -0.667 -0.866 0.569 RESID 154 (M): 2.398 -0.127 -1.031 -0.147 -1.305 0.211 RESID 155 (M): -1.732 0.070 -2.344 -3.468 -1.527 -0.144 RESID 156 (K): 0.175 -0.326 -0.972 -0.464 -1.028 -0.564 RESID 157 (D): 1.174 -0.117 0.359 -3.997 0.138 -0.391 RESID 158 (P): ----- -0.328 ----- 1.274 -0.597 ----- RESID 159 (Q): -2.510 -0.040 0.792 0.170 -0.211 -0.620 RESID 160 (L): 3.102 -0.055 -0.201 -0.244 -0.878 -0.880 RESID 161 (V): -0.934 -0.440 -1.102 1.054 0.652 -0.007 RESID 162 (A): -4.110 -0.130 0.898 -0.649 -0.710 -0.330 RESID 163 (K): 1.362 -0.416 -1.321 -0.053 -0.424 -0.066 RESID 164 (L): -2.014 -0.396 0.161 -0.436 -0.047 -0.506 RESID 165 (I): -0.221 -0.139 1.335 -1.075 -0.154 0.021 RESID 166 (G): 0.007 ----- 0.752 -0.552 ----- -0.037 RESID 167 (Y): -1.102 -0.021 0.236 -3.318 -2.286 -0.532 RESID 168 (K): 0.519 -0.253 -0.102 1.030 -1.198 -0.833 RESID 169 (Q): -2.347 0.061 -1.486 -1.969 -0.134 -0.401 RESID 170 (N): -1.968 0.098 -1.338 -3.166 -1.409 -0.044 RESID 171 (P): ----- -0.519 ----- 2.717 -0.557 ----- RESID 172 (Q): -8.789 0.003 -0.366 -0.201 -0.766 -0.405 RESID 173 (A): -0.470 -0.108 -1.425 -0.469 0.803 -0.636 RESID 174 (I): -0.603 -0.683 -1.609 -0.003 0.194 -0.193 RESID 175 (G): -1.278 ----- -1.782 -0.334 ----- -0.228 RESID 176 (Q): -2.425 -0.345 -0.178 -0.670 -0.571 -0.631 RESID 177 (D): -1.010 -0.218 -0.359 -0.166 -0.538 -0.033 RESID 178 (L): -0.416 -0.336 -2.451 -0.207 0.178 0.245 RESID 179 (F): -3.229 -0.103 -1.690 -1.708 -0.123 -0.777 RESID 180 (T): 0.044 -0.029 -0.284 -1.100 0.052 0.081 RESID 181 (D): -2.584 -0.040 -1.236 -0.060 -2.103 -0.449 RESID 182 (P): ----- 0.000 ----- -0.631 -0.624 ----- RESID 183 (R): -0.707 -0.138 0.354 0.197 0.404 -0.175 RESID 184 (L): -3.803 -0.102 -0.338 -0.639 -0.280 -0.427 RESID 185 (M): 2.162 -0.081 -0.602 -1.250 -0.920 -0.087 RESID 186 (T): -0.655 -0.343 1.022 -0.406 -0.130 -0.591 RESID 187 (I): 1.862 -0.464 -1.419 0.387 -0.173 0.169 RESID 188 (M): -0.175 -0.101 -0.852 -0.370 -0.376 1.144 RESID 189 (A): -2.223 -0.172 0.284 0.024 -0.540 0.029 RESID 190 (T): 0.745 -0.130 0.686 0.476 -0.255 0.165 RESID 191 (L): 0.962 -0.058 -1.076 -0.849 0.033 0.605 RESID 192 (M): -1.891 -0.207 -2.254 -1.258 1.527 -0.635 RESID 193 (G): 1.629 ----- -0.682 0.222 ----- -0.713 RESID 194 (V): 2.848 0.367 -0.671 -2.488 3.145 0.080 RESID 195 (D): 4.822 -0.437 -1.029 0.151 -1.247 0.504 RESID 196 (L): 2.997 -0.283 0.044 -0.084 -3.407 0.017 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 63 Average Difference: 0.501 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 73 Average Difference: 0.159 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 63 Average Difference: 0.313 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 69 Average Difference: 0.408 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 65 Average Difference: 0.458 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 63 Average Difference: 0.197 +/- 0.476 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 128 (P): HA 4.220 4.220 4.402 -0.182 RESID 128 (P): CA 63.320 63.320 63.777 -0.457 RESID 128 (P): CB 31.680 31.680 32.256 -0.576 RESID 129 (D): N 119.320 119.320 116.862 2.458 RESID 129 (D): HA 4.400 4.400 4.725 -0.325 RESID 129 (D): C 176.120 176.120 174.716 1.404 RESID 129 (D): CA 54.050 54.050 53.325 0.725 RESID 129 (D): CB 40.770 40.770 43.182 -2.412 RESID 129 (D): H 8.310 8.310 8.145 0.165 RESID 130 (L): N 122.280 122.280 118.998 3.282 RESID 130 (L): HA 4.130 4.130 4.022 0.108 RESID 130 (L): C 177.280 177.280 177.113 0.167 RESID 130 (L): CA 55.350 55.350 55.434 -0.084 RESID 130 (L): CB 41.490 41.490 42.264 -0.774 RESID 130 (L): H 8.080 8.080 8.339 -0.259 RESID 131 (G): N 107.830 107.830 106.127 1.703 RESID 131 (G): C 175.120 175.120 173.142 1.978 RESID 131 (G): CA 45.300 45.300 45.188 0.112 RESID 131 (G): H 8.180 8.180 8.360 -0.180 RESID 132 (L): N 121.080 121.080 116.332 4.748 RESID 132 (L): HA 3.870 3.870 4.476 -0.606 RESID 132 (L): C 178.000 178.000 177.651 0.349 RESID 132 (L): CA 57.180 57.180 53.482 3.698 RESID 132 (L): CB 41.870 41.870 44.816 -2.946 RESID 132 (L): H 8.150 8.150 7.415 0.735 RESID 133 (T): N 111.580 111.580 113.889 -2.309 RESID 133 (T): HA 3.730 3.730 4.008 -0.278 RESID 133 (T): C 176.530 176.530 176.082 0.448 RESID 133 (T): CA 65.940 65.940 66.196 -0.256 RESID 133 (T): CB 68.130 68.130 68.516 -0.386 RESID 133 (T): H 7.970 7.970 8.712 -0.742 RESID 134 (Q): N 119.490 119.490 121.451 -1.961 RESID 134 (Q): HA 3.990 3.990 3.928 0.062 RESID 134 (Q): C 178.190 178.190 178.356 -0.166 RESID 134 (Q): CA 57.930 57.930 58.757 -0.827 RESID 134 (Q): CB 27.850 27.850 27.865 -0.015 RESID 134 (Q): H 7.890 7.890 8.383 -0.493 RESID 135 (L): N 120.170 120.170 117.847 2.323 RESID 135 (L): HA 3.820 3.820 3.953 -0.133 RESID 135 (L): C 177.810 177.810 178.314 -0.504 RESID 135 (L): CA 57.470 57.470 57.120 0.350 RESID 135 (L): CB 41.640 41.640 41.970 -0.330 RESID 135 (L): H 7.600 7.600 7.254 0.346 RESID 136 (F): N 111.950 111.950 113.137 -1.187 RESID 136 (F): HA 4.380 4.380 4.406 -0.026 RESID 136 (F): C 174.990 174.990 176.944 -1.954 RESID 136 (F): CA 58.450 58.450 57.425 1.025 RESID 136 (F): CB 38.570 38.570 37.978 0.592 RESID 136 (F): H 7.410 7.410 6.569 0.841 RESID 137 (A): N 120.230 120.230 121.984 -1.754 RESID 137 (A): HA 4.130 4.130 4.154 -0.024 RESID 137 (A): C 177.090 177.090 178.209 -1.119 RESID 137 (A): CA 52.580 52.580 53.544 -0.964 RESID 137 (A): CB 18.660 18.660 18.750 -0.090 RESID 137 (A): H 7.330 7.330 8.583 -1.253 RESID 138 (D): N 119.830 119.830 120.835 -1.005 RESID 138 (D): HA 4.510 4.510 4.722 -0.212 RESID 138 (D): C 176.370 176.370 174.861 1.509 RESID 138 (D): CA 51.960 51.960 52.869 -0.909 RESID 138 (D): CB 41.990 41.990 41.604 0.386 RESID 138 (D): H 6.980 6.980 7.626 -0.646 RESID 139 (P): HA 4.260 4.260 4.374 -0.114 RESID 139 (P): CA 64.350 64.350 62.843 1.507 RESID 139 (P): CB 31.760 31.760 32.378 -0.618 RESID 140 (N): N 116.840 116.840 117.354 -0.514 RESID 140 (N): HA 4.840 4.840 4.481 0.359 RESID 140 (N): C 173.840 173.840 175.301 -1.461 RESID 140 (N): CA 52.380 52.380 54.179 -1.799 RESID 140 (N): CB 38.330 38.330 36.954 1.376 RESID 140 (N): H 8.670 8.670 8.687 -0.017 RESID 141 (L): N 120.290 120.290 120.132 0.158 RESID 141 (L): HA 3.790 3.790 4.537 -0.747 RESID 141 (L): C 177.120 177.120 177.517 -0.397 RESID 141 (L): CA 59.280 59.280 55.525 3.755 RESID 141 (L): CB 42.980 42.980 43.162 -0.182 RESID 141 (L): H 7.200 7.200 8.360 -1.160 RESID 142 (I): N 115.290 115.290 120.580 -5.290 RESID 142 (I): HA 3.480 3.480 3.670 -0.190 RESID 142 (I): C 177.990 177.990 177.469 0.521 RESID 142 (I): CA 62.690 62.690 65.324 -2.634 RESID 142 (I): CB 34.620 34.620 37.748 -3.128 RESID 142 (I): H 7.940 7.940 8.421 -0.481 RESID 143 (E): N 119.600 119.600 119.105 0.495 RESID 143 (E): HA 3.700 3.700 3.994 -0.294 RESID 143 (E): C 179.170 179.170 178.769 0.401 RESID 143 (E): CA 59.360 59.360 60.149 -0.789 RESID 143 (E): CB 28.520 28.520 29.205 -0.685 RESID 143 (E): H 7.970 7.970 8.566 -0.596 RESID 144 (N): N 117.170 117.170 117.895 -0.725 RESID 144 (N): HA 4.270 4.270 4.453 -0.183 RESID 144 (N): C 179.120 179.120 177.816 1.304 RESID 144 (N): CA 55.490 55.490 55.648 -0.158 RESID 144 (N): CB 36.550 36.550 37.825 -1.275 RESID 144 (N): H 8.450 8.450 8.374 0.076 RESID 145 (L): N 121.060 121.060 120.131 0.929 RESID 145 (L): HA 4.020 4.020 3.996 0.024 RESID 145 (L): C 180.260 180.260 178.531 1.729 RESID 145 (L): CA 56.620 56.620 57.387 -0.767 RESID 145 (L): CB 41.780 41.780 41.552 0.228 RESID 145 (L): H 7.990 7.990 7.547 0.443 RESID 146 (K): N 118.960 118.960 118.300 0.660 RESID 146 (K): HA 3.610 3.610 3.991 -0.381 RESID 146 (K): C 177.390 177.390 178.374 -0.984 RESID 146 (K): CA 59.640 59.640 59.298 0.342 RESID 146 (K): CB 32.450 32.450 32.366 0.084 RESID 146 (K): H 8.250 8.250 7.941 0.309 RESID 147 (K): N 114.720 114.720 116.427 -1.707 RESID 147 (K): HA 4.110 4.110 4.247 -0.137 RESID 147 (K): C 175.880 175.880 178.211 -2.331 RESID 147 (K): CA 56.210 56.210 58.238 -2.028 RESID 147 (K): CB 33.000 33.000 32.861 0.139 RESID 147 (K): H 7.130 7.130 7.626 -0.496 RESID 148 (N): N 122.180 122.180 115.481 6.699 RESID 148 (N): HA 4.740 4.740 4.907 -0.167 RESID 148 (N): C 174.000 174.000 173.524 0.476 RESID 148 (N): CA 50.970 50.970 52.783 -1.813 RESID 148 (N): CB 38.670 38.670 38.920 -0.250 RESID 148 (N): H 6.930 6.930 7.858 -0.928 RESID 149 (P): HA 4.300 4.300 4.737 -0.437 RESID 149 (P): CA 64.610 64.610 61.801 2.809 RESID 149 (P): CB 32.000 32.000 34.491 -2.491 RESID 150 (K): N 116.060 116.060 121.187 -5.127 RESID 150 (K): HA 4.070 4.070 3.941 0.129 RESID 150 (K): C 178.240 178.240 178.559 -0.319 RESID 150 (K): CA 57.950 57.950 59.685 -1.735 RESID 150 (K): CB 32.590 32.590 31.903 0.687 RESID 150 (K): H 8.520 8.520 8.822 -0.302 RESID 151 (T): N 105.190 105.190 109.940 -4.750 RESID 151 (T): HA 4.390 4.390 4.048 0.342 RESID 151 (T): C 176.090 176.090 176.368 -0.278 RESID 151 (T): CA 61.400 61.400 64.649 -3.249 RESID 151 (T): CB 69.440 69.440 67.796 1.644 RESID 151 (T): H 7.490 7.490 8.154 -0.664 RESID 152 (S): N 119.700 119.700 116.443 3.257 RESID 152 (S): HA 3.770 3.770 4.142 -0.372 RESID 152 (S): C 177.470 177.470 176.000 1.470 RESID 152 (S): CA 62.450 62.450 61.325 1.125 RESID 152 (S): CB 62.520 62.520 62.714 -0.194 RESID 152 (S): H 8.190 8.190 7.922 0.268 RESID 153 (E): N 119.870 119.870 122.756 -2.886 RESID 153 (E): HA 3.890 3.890 3.964 -0.074 RESID 153 (E): C 180.040 180.040 178.703 1.337 RESID 153 (E): CA 58.700 58.700 59.372 -0.672 RESID 153 (E): CB 28.590 28.590 29.452 -0.862 RESID 153 (E): H 8.350 8.350 7.801 0.549 RESID 154 (M): N 119.430 119.430 117.023 2.407 RESID 154 (M): HA 4.040 4.040 4.168 -0.128 RESID 154 (M): C 177.110 177.110 178.141 -1.031 RESID 154 (M): CA 58.510 58.510 58.642 -0.132 RESID 154 (M): CB 31.430 31.430 32.739 -1.309 RESID 154 (M): H 7.850 7.850 7.639 0.211 RESID 155 (M): N 112.640 112.640 114.625 -1.985 RESID 155 (M): HA 4.340 4.340 4.265 0.075 RESID 155 (M): C 175.530 175.530 177.904 -2.374 RESID 155 (M): CA 53.790 53.790 57.230 -3.440 RESID 155 (M): CB 30.380 30.380 31.903 -1.523 RESID 155 (M): H 7.200 7.200 7.341 -0.141 RESID 156 (K): N 117.050 117.050 117.156 -0.106 RESID 156 (K): HA 3.960 3.960 4.259 -0.299 RESID 156 (K): C 176.120 176.120 177.061 -0.941 RESID 156 (K): CA 57.090 57.090 57.675 -0.585 RESID 156 (K): CB 31.960 31.960 33.051 -1.091 RESID 156 (K): H 7.130 7.130 7.722 -0.592 RESID 157 (D): N 119.810 119.810 118.179 1.631 RESID 157 (D): HA 4.860 4.860 4.891 -0.031 RESID 157 (D): C 174.890 174.890 174.353 0.537 RESID 157 (D): CA 50.520 50.520 54.563 -4.043 RESID 157 (D): CB 41.010 41.010 40.715 0.295 RESID 157 (D): H 7.340 7.340 7.776 -0.436 RESID 158 (P): HA 4.130 4.130 4.451 -0.321 RESID 158 (P): CA 64.270 64.270 62.826 1.444 RESID 158 (P): CB 31.770 31.770 32.416 -0.646 RESID 159 (Q): N 117.760 117.760 120.271 -2.511 RESID 159 (Q): HA 4.000 4.000 4.037 -0.037 RESID 159 (Q): C 178.740 178.740 177.948 0.792 RESID 159 (Q): CA 58.220 58.220 58.054 0.166 RESID 159 (Q): CB 27.870 27.870 28.070 -0.200 RESID 159 (Q): H 8.150 8.150 8.770 -0.620 RESID 160 (L): N 123.300 123.300 120.214 3.086 RESID 160 (L): HA 3.970 3.970 4.020 -0.050 RESID 160 (L): C 177.980 177.980 178.178 -0.198 RESID 160 (L): CA 57.050 57.050 57.310 -0.260 RESID 160 (L): CB 40.760 40.760 41.634 -0.874 RESID 160 (L): H 7.110 7.110 7.992 -0.882 RESID 161 (V): N 118.390 118.390 119.280 -0.890 RESID 161 (V): HA 3.110 3.110 3.555 -0.445 RESID 161 (V): C 176.840 176.840 177.954 -1.114 RESID 161 (V): CA 67.700 67.700 66.631 1.069 RESID 161 (V): CB 31.260 31.260 30.615 0.645 RESID 161 (V): H 7.430 7.430 7.438 -0.008 RESID 162 (A): N 117.600 117.600 121.705 -4.105 RESID 162 (A): HA 3.810 3.810 3.941 -0.131 RESID 162 (A): C 180.620 180.620 179.720 0.900 RESID 162 (A): CA 54.720 54.720 55.365 -0.645 RESID 162 (A): CB 17.490 17.490 18.202 -0.712 RESID 162 (A): H 7.500 7.500 7.831 -0.331 RESID 163 (K): N 119.880 119.880 118.538 1.342 RESID 163 (K): HA 3.570 3.570 3.986 -0.416 RESID 163 (K): C 177.800 177.800 179.109 -1.309 RESID 163 (K): CA 58.880 58.880 58.934 -0.054 RESID 163 (K): CB 31.610 31.610 32.034 -0.424 RESID 163 (K): H 7.350 7.350 7.419 -0.069 RESID 164 (L): N 118.020 118.020 119.950 -1.930 RESID 164 (L): HA 3.670 3.670 4.068 -0.398 RESID 164 (L): C 179.380 179.380 179.274 0.106 RESID 164 (L): CA 57.340 57.340 57.728 -0.388 RESID 164 (L): CB 41.660 41.660 41.699 -0.039 RESID 164 (L): H 7.660 7.660 8.143 -0.483 RESID 165 (I): N 118.070 118.070 118.339 -0.269 RESID 165 (I): HA 3.510 3.510 3.653 -0.143 RESID 165 (I): C 179.570 179.570 178.205 1.365 RESID 165 (I): CA 64.450 64.450 65.514 -1.064 RESID 165 (I): CB 37.310 37.310 37.468 -0.157 RESID 165 (I): H 8.030 8.030 7.978 0.052 RESID 166 (G): N 107.970 107.970 108.022 -0.052 RESID 166 (G): C 176.470 176.470 175.725 0.745 RESID 166 (G): CA 46.410 46.410 46.968 -0.557 RESID 166 (G): H 7.590 7.590 7.629 -0.039 RESID 167 (Y): N 121.270 121.270 122.357 -1.087 RESID 167 (Y): HA 4.190 4.190 4.212 -0.022 RESID 167 (Y): C 176.470 176.470 176.244 0.226 RESID 167 (Y): CA 57.130 57.130 60.466 -3.336 RESID 167 (Y): CB 35.950 35.950 38.243 -2.293 RESID 167 (Y): H 7.350 7.350 7.919 -0.569 RESID 168 (K): N 116.520 116.520 116.093 0.427 RESID 168 (K): HA 3.820 3.820 4.052 -0.232 RESID 168 (K): C 177.810 177.810 177.905 -0.095 RESID 168 (K): CA 59.390 59.390 58.405 0.985 RESID 168 (K): CB 31.580 31.580 32.752 -1.172 RESID 168 (K): H 7.460 7.460 8.274 -0.814 RESID 169 (Q): N 113.750 113.750 116.117 -2.367 RESID 169 (Q): HA 4.220 4.220 4.168 0.052 RESID 169 (Q): C 175.840 175.840 177.392 -1.552 RESID 169 (Q): CA 56.230 56.230 58.170 -1.940 RESID 169 (Q): CB 29.290 29.290 29.347 -0.057 RESID 169 (Q): H 7.220 7.220 7.615 -0.395 RESID 170 (N): N 114.130 114.130 115.997 -1.867 RESID 170 (N): HA 5.050 5.050 4.939 0.111 RESID 170 (N): C 172.200 172.200 173.558 -1.358 RESID 170 (N): CA 50.780 50.780 53.909 -3.129 RESID 170 (N): CB 38.380 38.380 39.731 -1.351 RESID 170 (N): H 7.580 7.580 7.639 -0.059 RESID 171 (P): HA 4.130 4.130 4.653 -0.523 RESID 171 (P): CA 64.800 64.800 62.089 2.711 RESID 171 (P): CB 31.360 31.360 31.932 -0.572 RESID 172 (Q): N 115.570 115.570 124.913 -9.343 RESID 172 (Q): HA 3.770 3.770 3.829 -0.059 RESID 172 (Q): C 177.360 177.360 177.620 -0.260 RESID 172 (Q): CA 57.950 57.950 58.235 -0.285 RESID 172 (Q): CB 27.050 27.050 27.645 -0.595 RESID 172 (Q): H 8.160 8.160 8.576 -0.416 RESID 173 (A): N 121.420 121.420 121.920 -0.500 RESID 173 (A): HA 4.050 4.050 4.156 -0.106 RESID 173 (A): C 178.090 178.090 179.538 -1.448 RESID 173 (A): CA 53.490 53.490 53.970 -0.480 RESID 173 (A): CB 18.450 18.450 17.645 0.805 RESID 173 (A): H 7.470 7.470 8.098 -0.628 RESID 174 (I): N 118.050 118.050 118.689 -0.639 RESID 174 (I): HA 3.180 3.180 3.874 -0.694 RESID 174 (I): C 176.250 176.250 177.886 -1.636 RESID 174 (I): CA 64.030 64.030 64.081 -0.051 RESID 174 (I): CB 37.280 37.280 37.072 0.208 RESID 174 (I): H 7.150 7.150 7.343 -0.193 RESID 175 (G): N 105.390 105.390 106.802 -1.412 RESID 175 (G): C 174.220 174.220 176.312 -2.092 RESID 175 (G): CA 46.700 46.700 47.122 -0.422 RESID 175 (G): H 7.550 7.550 7.827 -0.277 RESID 176 (Q): N 116.230 116.230 118.509 -2.279 RESID 176 (Q): HA 4.210 4.210 4.636 -0.426 RESID 176 (Q): C 178.120 178.120 178.278 -0.158 RESID 176 (Q): CA 57.320 57.320 57.993 -0.673 RESID 176 (Q): CB 28.630 28.630 28.819 -0.189 RESID 176 (Q): H 7.390 7.390 8.025 -0.635 RESID 177 (D): N 120.000 120.000 121.208 -1.208 RESID 177 (D): HA 4.420 4.420 4.661 -0.241 RESID 177 (D): C 177.950 177.950 178.475 -0.525 RESID 177 (D): CA 55.840 55.840 56.032 -0.192 RESID 177 (D): CB 40.310 40.310 40.901 -0.591 RESID 177 (D): H 7.870 7.870 7.939 -0.069 RESID 178 (L): N 120.010 120.010 120.508 -0.498 RESID 178 (L): HA 3.650 3.650 3.986 -0.336 RESID 178 (L): C 175.810 175.810 178.280 -2.470 RESID 178 (L): CA 57.620 57.620 57.862 -0.242 RESID 178 (L): CB 41.880 41.880 41.719 0.161 RESID 178 (L): H 7.860 7.860 7.678 0.182 RESID 179 (F): N 110.580 110.580 113.831 -3.251 RESID 179 (F): HA 4.230 4.230 4.330 -0.100 RESID 179 (F): C 176.370 176.370 178.054 -1.684 RESID 179 (F): CA 58.730 58.730 60.467 -1.736 RESID 179 (F): CB 38.720 38.720 38.834 -0.114 RESID 179 (F): H 7.210 7.210 8.027 -0.817 RESID 180 (T): N 108.190 108.190 108.053 0.137 RESID 180 (T): HA 4.300 4.300 4.329 -0.029 RESID 180 (T): C 174.400 174.400 174.665 -0.265 RESID 180 (T): CA 62.020 62.020 63.114 -1.094 RESID 180 (T): CB 69.730 69.730 69.657 0.073 RESID 180 (T): H 7.550 7.550 7.461 0.089 RESID 181 (D): N 120.060 120.060 122.681 -2.621 RESID 181 (D): HA 5.020 5.020 5.061 -0.041 RESID 181 (D): C 174.120 174.120 175.339 -1.219 RESID 181 (D): CA 50.560 50.560 50.618 -0.058 RESID 181 (D): CB 41.190 41.190 43.246 -2.056 RESID 181 (D): H 7.480 7.480 7.949 -0.469 RESID 182 (P): HA 4.320 4.320 4.323 -0.003 RESID 182 (P): CA 64.280 64.280 64.904 -0.624 RESID 182 (P): CB 31.980 31.980 32.607 -0.627 RESID 183 (R): N 117.660 117.660 118.365 -0.705 RESID 183 (R): HA 3.960 3.960 4.101 -0.141 RESID 183 (R): C 179.030 179.030 178.667 0.363 RESID 183 (R): CA 59.000 59.000 58.778 0.222 RESID 183 (R): CB 29.750 29.750 29.327 0.423 RESID 183 (R): H 7.920 7.920 8.123 -0.203 RESID 184 (L): N 115.670 115.670 119.528 -3.858 RESID 184 (L): HA 3.850 3.850 3.960 -0.110 RESID 184 (L): C 178.770 178.770 179.108 -0.338 RESID 184 (L): CA 57.110 57.110 57.769 -0.659 RESID 184 (L): CB 41.310 41.310 41.603 -0.293 RESID 184 (L): H 7.750 7.750 8.173 -0.423 RESID 185 (M): N 118.570 118.570 116.365 2.205 RESID 185 (M): HA 4.060 4.060 4.139 -0.079 RESID 185 (M): C 177.540 177.540 178.148 -0.608 RESID 185 (M): CA 58.090 58.090 59.348 -1.258 RESID 185 (M): CB 31.270 31.270 32.192 -0.922 RESID 185 (M): H 7.590 7.590 7.674 -0.084 RESID 186 (T): N 116.390 116.390 117.448 -1.058 RESID 186 (T): HA 3.680 3.680 3.996 -0.316 RESID 186 (T): C 177.440 177.440 176.380 1.060 RESID 186 (T): CA 66.940 66.940 67.292 -0.352 RESID 186 (T): CB 68.030 68.030 68.242 -0.212 RESID 186 (T): H 7.180 7.180 7.754 -0.574 RESID 187 (I): N 123.840 123.840 122.028 1.812 RESID 187 (I): HA 3.290 3.290 3.756 -0.466 RESID 187 (I): C 176.660 176.660 178.073 -1.413 RESID 187 (I): CA 65.850 65.850 65.479 0.371 RESID 187 (I): CB 37.640 37.640 37.825 -0.185 RESID 187 (I): H 8.010 8.010 7.845 0.165 RESID 188 (M): N 118.210 118.210 118.365 -0.155 RESID 188 (M): HA 3.910 3.910 4.009 -0.099 RESID 188 (M): C 177.540 177.540 178.420 -0.880 RESID 188 (M): CA 58.530 58.530 58.911 -0.381 RESID 188 (M): CB 31.200 31.200 31.569 -0.369 RESID 188 (M): H 8.560 8.560 7.414 1.146 RESID 189 (A): N 119.850 119.850 122.095 -2.245 RESID 189 (A): HA 3.730 3.730 3.908 -0.178 RESID 189 (A): C 179.550 179.550 179.433 0.117 RESID 189 (A): CA 55.470 55.470 55.736 -0.266 RESID 189 (A): CB 17.640 17.640 18.153 -0.513 RESID 189 (A): H 8.210 8.210 8.189 0.021 RESID 190 (T): N 114.570 114.570 113.754 0.816 RESID 190 (T): HA 3.790 3.790 4.025 -0.235 RESID 190 (T): C 177.640 177.640 176.688 0.952 RESID 190 (T): CA 66.690 66.690 65.543 1.147 RESID 190 (T): CB 68.310 68.310 68.168 0.142 RESID 190 (T): H 7.740 7.740 7.677 0.063 RESID 191 (L): N 122.410 122.410 122.439 -0.029 RESID 191 (L): HA 3.930 3.930 3.949 -0.019 RESID 191 (L): C 178.470 178.470 179.802 -1.332 RESID 191 (L): CA 57.120 57.120 58.090 -0.970 RESID 191 (L): CB 41.830 41.830 41.705 0.125 RESID 191 (L): H 8.180 8.180 7.578 0.602 RESID 192 (M): N 115.320 115.320 117.253 -1.933 RESID 192 (M): HA 4.090 4.090 4.301 -0.211 RESID 192 (M): C 176.090 176.090 178.312 -2.222 RESID 192 (M): CA 56.390 56.390 57.464 -1.074 RESID 192 (M): CB 33.770 33.770 31.899 1.871 RESID 192 (M): H 7.880 7.880 8.530 -0.650 RESID 193 (G): N 107.490 107.490 105.365 2.125 RESID 193 (G): C 174.390 174.390 174.705 -0.315 RESID 193 (G): CA 45.880 45.880 45.072 0.808 RESID 193 (G): H 7.580 7.580 8.224 -0.644 RESID 194 (V): N 118.520 118.520 116.929 1.591 RESID 194 (V): HA 3.940 3.940 3.688 0.252 RESID 194 (V): C 174.760 174.760 175.255 -0.495 RESID 194 (V): CA 61.510 61.510 63.123 -1.613 RESID 194 (V): CB 32.670 32.670 30.549 2.120 RESID 194 (V): H 7.840 7.840 7.437 0.403 RESID 195 (D): N 124.550 124.550 117.716 6.834 RESID 195 (D): HA 4.430 4.430 4.333 0.097 RESID 195 (D): C 175.140 175.140 175.208 -0.068 RESID 195 (D): CA 53.760 53.760 55.712 -1.952 RESID 195 (D): CB 40.920 40.920 39.935 0.985 RESID 195 (D): H 8.400 8.400 8.306 0.094 RESID 196 (L): N 123.930 123.930 117.688 6.242 RESID 196 (L): HA 4.200 4.200 4.575 -0.375 RESID 196 (L): C 175.950 175.950 174.513 1.437 RESID 196 (L): CA 54.380 54.380 54.176 0.204 RESID 196 (L): CB 41.610 41.610 45.068 -3.458 RESID 196 (L): H 8.160 8.160 7.419 0.741 N HA C CA CB H RESID 129 (D): 2.458 -0.325 1.404 0.725 -2.412 0.165 RESID 130 (L): 3.282 0.108 0.167 -0.084 -0.774 -0.259 RESID 131 (G): 1.703 ----- 1.978 0.112 ----- -0.180 RESID 132 (L): 4.748 -0.606 0.349 3.698 -2.946 0.735 RESID 133 (T): -2.309 -0.278 0.448 -0.256 -0.386 -0.742 RESID 134 (Q): -1.961 0.062 -0.166 -0.827 -0.015 -0.493 RESID 135 (L): 2.323 -0.133 -0.504 0.350 -0.330 0.346 RESID 136 (F): -1.187 -0.026 -1.954 1.025 0.592 0.841 RESID 137 (A): -1.754 -0.024 -1.119 -0.964 -0.090 -1.253 RESID 138 (D): -1.005 -0.212 1.509 -0.909 0.386 -0.646 RESID 139 (P): ----- -0.114 ----- 1.507 -0.618 ----- RESID 140 (N): -0.514 0.359 -1.461 -1.799 1.376 -0.017 RESID 141 (L): 0.158 -0.747 -0.397 3.755 -0.182 -1.160 RESID 142 (I): -5.290 -0.190 0.521 -2.634 -3.128 -0.481 RESID 143 (E): 0.495 -0.294 0.401 -0.789 -0.685 -0.596 RESID 144 (N): -0.725 -0.183 1.304 -0.158 -1.275 0.076 RESID 145 (L): 0.929 0.024 1.729 -0.767 0.228 0.443 RESID 146 (K): 0.660 -0.381 -0.984 0.342 0.084 0.309 RESID 147 (K): -1.707 -0.137 -2.331 -2.028 0.139 -0.496 RESID 148 (N): 6.699 -0.167 0.476 -1.813 -0.250 -0.928 RESID 149 (P): ----- -0.437 ----- 2.809 -2.491 ----- RESID 150 (K): -5.127 0.129 -0.319 -1.735 0.687 -0.302 RESID 151 (T): -4.750 0.342 -0.278 -3.249 1.644 -0.664 RESID 152 (S): 3.257 -0.372 1.470 1.125 -0.194 0.268 RESID 153 (E): -2.886 -0.074 1.337 -0.672 -0.862 0.549 RESID 154 (M): 2.407 -0.128 -1.031 -0.132 -1.309 0.211 RESID 155 (M): -1.985 0.075 -2.374 -3.440 -1.523 -0.141 RESID 156 (K): -0.106 -0.299 -0.941 -0.585 -1.091 -0.592 RESID 157 (D): 1.631 -0.031 0.537 -4.043 0.295 -0.436 RESID 158 (P): ----- -0.321 ----- 1.444 -0.646 ----- RESID 159 (Q): -2.511 -0.037 0.792 0.166 -0.200 -0.620 RESID 160 (L): 3.086 -0.050 -0.198 -0.260 -0.874 -0.882 RESID 161 (V): -0.890 -0.445 -1.114 1.069 0.645 -0.008 RESID 162 (A): -4.105 -0.131 0.900 -0.645 -0.712 -0.331 RESID 163 (K): 1.342 -0.416 -1.309 -0.054 -0.424 -0.069 RESID 164 (L): -1.930 -0.398 0.106 -0.388 -0.039 -0.483 RESID 165 (I): -0.269 -0.143 1.365 -1.064 -0.157 0.052 RESID 166 (G): -0.052 ----- 0.745 -0.557 ----- -0.039 RESID 167 (Y): -1.087 -0.022 0.226 -3.336 -2.293 -0.569 RESID 168 (K): 0.427 -0.232 -0.095 0.985 -1.172 -0.814 RESID 169 (Q): -2.367 0.052 -1.552 -1.940 -0.057 -0.395 RESID 170 (N): -1.867 0.111 -1.358 -3.129 -1.351 -0.059 RESID 171 (P): ----- -0.523 ----- 2.711 -0.572 ----- RESID 172 (Q): -9.343 -0.059 -0.260 -0.285 -0.595 -0.416 RESID 173 (A): -0.500 -0.106 -1.448 -0.480 0.805 -0.628 RESID 174 (I): -0.639 -0.694 -1.636 -0.051 0.208 -0.193 RESID 175 (G): -1.412 ----- -2.092 -0.422 ----- -0.277 RESID 176 (Q): -2.279 -0.426 -0.158 -0.673 -0.189 -0.635 RESID 177 (D): -1.208 -0.241 -0.525 -0.192 -0.591 -0.069 RESID 178 (L): -0.498 -0.336 -2.470 -0.242 0.161 0.182 RESID 179 (F): -3.251 -0.100 -1.684 -1.736 -0.114 -0.817 RESID 180 (T): 0.137 -0.029 -0.265 -1.094 0.073 0.089 RESID 181 (D): -2.621 -0.041 -1.219 -0.058 -2.056 -0.469 RESID 182 (P): ----- -0.003 ----- -0.624 -0.627 ----- RESID 183 (R): -0.705 -0.141 0.363 0.222 0.423 -0.203 RESID 184 (L): -3.858 -0.110 -0.338 -0.659 -0.293 -0.423 RESID 185 (M): 2.205 -0.079 -0.608 -1.258 -0.922 -0.084 RESID 186 (T): -1.058 -0.316 1.060 -0.352 -0.212 -0.574 RESID 187 (I): 1.812 -0.466 -1.413 0.371 -0.185 0.165 RESID 188 (M): -0.155 -0.099 -0.880 -0.381 -0.369 1.146 RESID 189 (A): -2.245 -0.178 0.117 -0.266 -0.513 0.021 RESID 190 (T): 0.816 -0.235 0.952 1.147 0.142 0.063 RESID 191 (L): -0.029 -0.019 -1.332 -0.970 0.125 0.602 RESID 192 (M): -1.933 -0.211 -2.222 -1.074 1.871 -0.650 RESID 193 (G): 2.125 ----- -0.315 0.808 ----- -0.644 RESID 194 (V): 1.591 0.252 -0.495 -1.613 2.120 0.403 RESID 195 (D): 6.834 0.097 -0.068 -1.952 0.985 0.094 RESID 196 (L): 6.242 -0.375 1.437 0.204 -3.458 0.741 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 63 Average Difference: 0.329 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 73 Average Difference: 0.159 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 63 Average Difference: 0.273 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 69 Average Difference: 0.413 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 65 Average Difference: 0.412 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 63 Average Difference: 0.194 +/- 0.496 ppm